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AqSolDB/test.csv

@@ -1,4 +1,4 @@
-ID,Name,InChI,InChIKey,SMILES,Solubility,SD,Ocurrences,Group,MolWt,MolLogP,MolMR,HeavyAtomCount,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,NumValenceElectrons,NumAromaticRings,NumSaturatedRings,NumAliphaticRings,RingCount,TPSA,LabuteASA,BalabanJ,BertzCT,ClusterNo,MolCount,group
+ID,Name,InChI,InChIKey,SMILES,Y,SD,Ocurrences,Group,MolWt,MolLogP,MolMR,HeavyAtomCount,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,NumValenceElectrons,NumAromaticRings,NumSaturatedRings,NumAliphaticRings,RingCount,TPSA,LabuteASA,BalabanJ,BertzCT,ClusterNo,MolCount,group
 F-1054,propyl 2-(6-methoxynaphthalen-2-yl)propanoate,"InChI=1S/C17H20O3/c1-4-9-20-17(18)12(2)13-5-6-15-11-16(19-3)8-7-14(15)10-13/h5-8,10-12H,4,9H2,1-3H3",ROGSRAKQDLOYRS-UHFFFAOYSA-N,CCCOC(=O)C(C)c1ccc2cc(OC)ccc2c1,-5.82,0.0,1,G1,272.344,3.905100000000002,80.16500000000005,20.0,3.0,0.0,3.0,5.0,106.0,2.0,0.0,0.0,2.0,35.53,119.05627501106596,2.2464486291218235,604.2066477720339,1,7742,testing
 F-1055,butyl 2-(6-methoxynaphthalen-2-yl)propanoate,"InChI=1S/C18H22O3/c1-4-5-10-21-18(19)13(2)14-6-7-16-12-17(20-3)9-8-15(16)11-14/h6-9,11-13H,4-5,10H2,1-3H3",VIKFUEUFSFCFQU-UHFFFAOYSA-N,CCCCOC(=O)C(C)c1ccc2cc(OC)ccc2c1,-7.53,0.0,1,G1,286.371,4.295200000000004,84.78200000000005,21.0,3.0,0.0,3.0,6.0,112.0,2.0,0.0,0.0,2.0,35.53,125.42121712546258,2.158171091746875,618.8895902362252,1,7742,testing
 F-1056,2-hydroxyethyl 2-(6-methoxynaphthalen-2-yl)propanoate,"InChI=1S/C16H18O4/c1-11(16(18)20-8-7-17)12-3-4-14-10-15(19-2)6-5-13(14)9-12/h3-6,9-11,17H,7-8H2,1-2H3",NYYKRAQUHNVACN-UHFFFAOYSA-N,COc1ccc2cc(C(C)C(=O)OCCO)ccc2c1,-3.33,0.0,1,G1,274.316,2.487400000000001,76.95980000000003,20.0,4.0,1.0,4.0,5.0,106.0,2.0,0.0,0.0,2.0,55.760000000000005,117.48556664886536,2.246448629121824,606.4484035754531,1,7742,testing
@@ -501,10 +501,10 @@ A-1949,"1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane; 1-methyl-4-(prop-1-en-2-yl)cy
 A-2007,1-methyl-4-(propan-2-yl)cyclohex-1-ene,"InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3",FAMJUFMHYAFYNU-UHFFFAOYSA-N,CC1=CCC(C(C)C)CC1,-5.0103439368,0.0,1,G1,138.254,3.3888000000000025,45.93600000000002,10.0,0.0,0.0,0.0,1.0,58.0,0.0,0.0,1.0,1.0,0.0,64.32829587168553,2.418109175616248,130.97373660251156,13,27,testing
 A-2377,"4,7,7-trimethylbicyclo[3.1.1]hept-3-ene","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3",GRWFGVWFFZKLTI-UHFFFAOYSA-N,CC1=CCC2CC1C2(C)C,-3.7725704235,0.6982724321514986,10,G4,136.238,2.9987000000000013,43.75200000000002,10.0,0.0,0.0,0.0,0.0,56.0,0.0,1.0,3.0,3.0,0.0,63.322464718156304,2.296626579720339,186.21499122004107,13,27,testing
 A-4157,1-Methyl-4-propan-2-ylcyclohexene,"InChI=1S/2C10H18/c2*1-8(2)10-6-4-9(3)5-7-10/h2*4,8,10H,5-7H2,1-3H3",GEEMIUONIWYDTI-UHFFFAOYSA-N,CC1=CCC(C(C)C)CC1.CC1=CCC(C(C)C)CC1,-5.495255435900001,0.0,1,G1,276.50800000000004,6.777600000000007,91.87200000000009,20.0,0.0,0.0,0.0,2.0,116.0,0.0,0.0,2.0,2.0,0.0,127.28811398346734,1.999999957800001e-07,295.9474732050232,13,27,testing
-B-205,camphor,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3",DSSYKIVIOFKYAU-UHFFFAOYSA-N,CC12CCC(CC1=O)C2(C)C,-1.9784,0.0674500169756489,5,G5,152.237,2.401700000000001,44.23600000000002,11.0,1.0,0.0,1.0,0.0,62.0,0.0,2.0,2.0,2.0,17.07,68.17358985038433,2.474151724379752,216.91266689075212,13,27,testing
+B-205,camphor,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3",DSSYKIVIOFKYAU-UHFFFAOYSA-N,CC12CCC(CC1=O)C2(C)C,-1.9784,0.0674500169756489,5,G5,152.237,2.401700000000001,44.23600000000002,11.0,1.0,0.0,1.0,0.0,62.0,0.0,2.0,2.0,2.0,17.07,68.17358985038433,2.474151724379752,216.9126668907521,13,27,testing
 B-419,alpha-terpineol,"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1",WUOACPNHFRMFPN-VIFPVBQESA-N,CC1=CC[C@H](C(C)(C)O)CC1,-2.337,1.5334189336652433,4,G4,154.253,2.5037000000000007,47.39580000000002,11.0,1.0,1.0,1.0,1.0,64.0,0.0,0.0,1.0,1.0,20.23,69.12252962388156,2.5385757360885064,162.20181564730422,13,27,testing
 B-429,carvone,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3",ULDHMXUKGWMISQ-UHFFFAOYSA-N,C=C(C)C1CC=C(C)C(=O)C1,-2.0628,0.0,1,G1,150.22099999999998,2.4879000000000007,46.30200000000003,11.0,1.0,0.0,1.0,1.0,60.0,0.0,0.0,1.0,1.0,17.07,67.80021493954504,2.698294200312726,223.0272763448729,13,27,testing
-B-958,"(1r,4r)-(+)-camphor","InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1",DSSYKIVIOFKYAU-XVKPBYJWSA-N,CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2,-3.1825,0.0,1,G1,152.237,2.401700000000001,44.23600000000002,11.0,1.0,0.0,1.0,0.0,62.0,0.0,2.0,2.0,2.0,17.07,68.17358985038433,2.474151724379752,216.91266689075212,13,27,testing
+B-958,"(1r,4r)-(+)-camphor","InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1",DSSYKIVIOFKYAU-XVKPBYJWSA-N,CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2,-3.1825,0.0,1,G1,152.237,2.401700000000001,44.23600000000002,11.0,1.0,0.0,1.0,0.0,62.0,0.0,2.0,2.0,2.0,17.07,68.17358985038433,2.474151724379752,216.9126668907521,13,27,testing
 B-2245,(r)-(-)-carvone,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",ULDHMXUKGWMISQ-SECBINFHSA-N,C=C(C)[C@@H]1CC=C(C)C(=O)C1,-2.0608,0.0,1,G1,150.22099999999998,2.4879000000000007,46.30200000000003,11.0,1.0,0.0,1.0,1.0,60.0,0.0,0.0,1.0,1.0,17.07,67.80021493954504,2.698294200312726,223.0272763448729,13,27,testing
 B-2541,"2-oxabicyclo[2.2.2]octan-6-one, 1,3,3-trimethyl-","InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3",CCBAAZXPXFYPBE-UHFFFAOYSA-N,CC12CCC(CC1=O)C(C)(C)O2,-0.9249,0.0,1,G1,168.236,1.9231,45.91700000000002,12.0,2.0,0.0,2.0,0.0,68.0,0.0,3.0,3.0,3.0,26.3,73.28713507989121,2.3236287970727183,231.9930785485164,13,27,testing
 C-18,alpha-terpineol,"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3",WUOACPNHFRMFPN-UHFFFAOYSA-N,CC1=CCC(C(C)(C)O)CC1,-1.91,0.0091999999999999,2,G3,154.253,2.5037000000000007,47.39580000000002,11.0,1.0,1.0,1.0,1.0,64.0,0.0,0.0,1.0,1.0,20.23,69.12252962388156,2.5385757360885064,162.20181564730422,13,27,testing
@@ -737,9 +737,9 @@ A-4750,"2-butyl-4,4,6-trimethyl-1,3-dioxane","InChI=1S/C11H22O2/c1-5-6-7-10-12-9
 A-927,"8-[(4-aminophenyl)diazenyl]-7-hydroxy-N,N,N-trimethylnaphthalen-2-aminium chloride","InChI=1S/C19H20N4O.ClH/c1-23(2,3)16-10-4-13-5-11-18(24)19(17(13)12-16)22-21-15-8-6-14(20)7-9-15;/h4-12H,1-3H3,(H2-,20,21,22,24);1H",UXEAWNJALIUYRH-UHFFFAOYSA-N,C[N+](C)(C)c1ccc2ccc(O)c(N=Nc3ccc(N)cc3)c2c1,-1.9807853884,0.0,1,G1,356.8570000000001,1.7437000000000007,100.20920000000002,25.0,4.0,2.0,6.0,3.0,130.0,3.0,0.0,0.0,3.0,70.97,152.96878890353193,2.2533314616238387e-06,915.095677445202,102,1,testing
 A-959,"[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanol","InChI=1S/C9H10F3NO2/c1-6-7(4-14)13-3-2-8(6)15-5-9(10,11)12/h2-3,14H,4-5H2,1H3",GNILTGRCVCMPFJ-UHFFFAOYSA-N,Cc1c(OCC(F)(F)F)ccnc1CO,-1.7920737105000002,0.0,1,G1,221.178,1.82342,46.44680000000002,15.0,3.0,1.0,6.0,3.0,84.0,1.0,0.0,0.0,1.0,42.35000000000001,84.51520474851151,2.7753164010557625,338.6196085630034,103,1,testing
 A-960,methoxymethane,InChI=1S/C2H6O/c1-3-2/h1-2H3,LCGLNKUTAGEVQW-UHFFFAOYSA-N,COC,0.8843659201,0.44440493135,2,G3,46.069,0.2626,12.933000000000002,3.0,1.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,9.23,20.21773837173304,1.6329931618554523,2.754887502163468,104,1,testing
-A-962,barium(2+) ion diphosphinate,"InChI=1S/Ba.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2",OWESJVSXFRLVFC-UHFFFAOYSA-L,O=P[O-].O=P[O-],0.1236633717,0.0,1,G1,263.272,-1.274,20.967,7.0,4.0,0.0,7.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,83.95770812813484,-3.999999981250001e-08,30.671034463057104,105,5,testing
-A-1654,manganese(2+) ion diphosphinate,"InChI=1S/Mn.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2",FLFJVPPJGJSHMF-UHFFFAOYSA-L,O=P[O-].O=P[O-].[Mn+2],-0.0813040923,0.0,1,G1,180.882,-0.8957000000000002,15.213,7.0,4.0,0.0,7.0,0.0,41.0,0.0,0.0,0.0,0.0,80.25999999999999,53.9771878420327,-3.999999981250001e-08,30.671034463057104,105,5,testing
-A-2972,calcium bis(phosphinate),"InChI=1S/Ca.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2",LITFOGPYONJRNO-UHFFFAOYSA-L,O=P[O-].O=P[O-],-0.0326449205,0.0594819129,2,G3,166.022,-1.274,20.967,7.0,4.0,0.0,7.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,73.49733556503611,-3.999999981250001e-08,30.671034463057104,105,5,testing
+A-962,barium(2+) ion diphosphinate,"InChI=1S/Ba.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2",OWESJVSXFRLVFC-UHFFFAOYSA-L,O=P[O-].O=P[O-],0.1236633717,0.0,1,G1,263.272,-1.274,20.967,7.0,4.0,0.0,7.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,83.95770812813484,-3.9999999812500013e-08,30.671034463057104,105,5,testing
+A-1654,manganese(2+) ion diphosphinate,"InChI=1S/Mn.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2",FLFJVPPJGJSHMF-UHFFFAOYSA-L,O=P[O-].O=P[O-].[Mn+2],-0.0813040923,0.0,1,G1,180.882,-0.8957000000000002,15.213,7.0,4.0,0.0,7.0,0.0,41.0,0.0,0.0,0.0,0.0,80.25999999999999,53.9771878420327,-3.9999999812500013e-08,30.671034463057104,105,5,testing
+A-2972,calcium bis(phosphinate),"InChI=1S/Ca.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2",LITFOGPYONJRNO-UHFFFAOYSA-L,O=P[O-].O=P[O-],-0.0326449205,0.0594819129,2,G3,166.022,-1.274,20.967,7.0,4.0,0.0,7.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,73.49733556503611,-3.9999999812500013e-08,30.671034463057104,105,5,testing
 A-3236,potassium phosphinate,"InChI=1S/K.HO2P/c;1-3-2/h;(H,1,2)/q+1;/p-1",CRGPNLUFHHUKCM-UHFFFAOYSA-M,O=P[O-],0.8626748208,0.0,1,G1,102.07,-3.4426,7.6065,4.0,2.0,0.0,4.0,0.0,18.0,0.0,0.0,0.0,0.0,40.13,68.29758736022039,0.0,13.509775004326936,105,5,testing
 A-3237,sodium phosphinate,"InChI=1S/Na.HO2P.H2O/c;1-3-2;/h;(H,1,2);1H2/q+1;;/p-1",ACUGTEHQOFWBES-UHFFFAOYSA-M,O=P[O-],0.8546356528,0.0,1,G1,103.977,-4.267299999999999,11.2203,5.0,2.0,0.0,5.0,0.0,26.0,0.0,0.0,0.0,0.0,71.63,53.26917571598416,-1.99999998125e-08,14.364527976600282,105,5,testing
 A-986,"(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile","InChI=1S/C10H15N/c1-8-4-5-9(6-7-11)10(8,2)3/h4,9H,5-6H2,1-3H3",YYJOTFQPYNOYAB-UHFFFAOYSA-N,CC1=CCC(CC#N)C1(C)C,-2.6475372328,0.0,1,G1,149.237,2.8924800000000017,45.87500000000003,11.0,1.0,0.0,1.0,1.0,60.0,0.0,0.0,1.0,1.0,23.79,68.72087555315426,2.71540649332552,217.51750134054595,106,2,testing
@@ -904,7 +904,7 @@ A-2246,(4-anilino-1-naphthyl){bis[4-(dimethylamino)phenyl]}methanol,"InChI=1S/C3
 A-2264,"4,7-Methano-1H-indenol, 3a,4,5,6,7,7a-hexahydro-, acetate","InChI=1S/C12H16O2/c1-7(13)14-11-5-4-10-8-2-3-9(6-8)12(10)11/h5,8-10,12H,2-4,6H2,1H3",KARQHHMQOVRDNL-UHFFFAOYSA-N,CC(=O)OC1=CCC2C3CCC(C3)C12,-3.0097265709,0.0,1,G1,192.25799999999995,2.4994000000000005,52.27700000000004,14.0,2.0,0.0,2.0,1.0,76.0,0.0,2.0,3.0,3.0,26.3,84.32158512297093,1.8013048134867886,305.4435901441389,213,1,testing
 A-2269,"1-(3,3-dimethylcyclohexyl)pent-4-en-1-one","InChI=1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3",OHYNEUHOSWPWLZ-UHFFFAOYSA-N,C=CCCC(=O)C1CCCC(C)(C)C1,-4.7793105096,0.0,1,G1,194.318,3.738100000000003,60.17700000000004,14.0,1.0,0.0,1.0,4.0,80.0,0.0,1.0,1.0,1.0,17.07,87.58464431491915,2.432012945763168,215.2754526075878,214,1,testing
 A-2270,9-ethyl-9H-carbazole,"InChI=1S/C14H13N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10H,2H2,1H3",PLAZXGNBGZYJSA-UHFFFAOYSA-N,CCn1c2ccccc2c2ccccc21,-6.813503151,0.0,1,G1,195.265,3.814400000000002,65.11800000000004,15.0,1.0,0.0,1.0,1.0,74.0,3.0,0.0,0.0,3.0,4.93,88.94374831937024,2.6169090708759697,566.1070932544912,215,1,testing
-A-2273,"3-[(E)-4-[[5,6-di(phenyl)-1,2,4-triazin-3-yl]sulfanyl]but-2-enyl]sulfanyl-5,6-di(phenyl)-1,2,4-triazine","InChI=1S/C34H26N6S2/c1-5-15-25(16-6-1)29-31(27-19-9-3-10-20-27)37-39-33(35-29)41-23-13-14-24-42-34-36-30(26-17-7-2-8-18-26)32(38-40-34)28-21-11-4-12-22-28/h1-22H,23-24H2/b14-13+",IBPFDTBQAMYTIU-BUHFOSPRSA-N,C(=C/CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)\CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,-7.025125554700001,0.0,1,G1,582.7580000000003,8.165200000000006,171.98599999999962,42.0,8.0,0.0,8.0,10.0,204.0,6.0,0.0,0.0,6.0,77.34,252.98805464843812,1.1189855482796225,1634.4898400122488,216,1,testing
+A-2273,"3-[(E)-4-[[5,6-di(phenyl)-1,2,4-triazin-3-yl]sulfanyl]but-2-enyl]sulfanyl-5,6-di(phenyl)-1,2,4-triazine","InChI=1S/C34H26N6S2/c1-5-15-25(16-6-1)29-31(27-19-9-3-10-20-27)37-39-33(35-29)41-23-13-14-24-42-34-36-30(26-17-7-2-8-18-26)32(38-40-34)28-21-11-4-12-22-28/h1-22H,23-24H2/b14-13+",IBPFDTBQAMYTIU-BUHFOSPRSA-N,C(=C/CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)\CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,-7.025125554700001,0.0,1,G1,582.7580000000003,8.165200000000006,171.98599999999962,42.0,8.0,0.0,8.0,10.0,204.0,6.0,0.0,0.0,6.0,77.34,252.98805464843807,1.1189855482796225,1634.4898400122488,216,1,testing
 A-2277,"2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptane","InChI=1S/C7H21O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h1-7H3",SWGZAKPJNWCPRY-UHFFFAOYSA-N,C[Si](O[Si](C)(C)C)O[Si](C)(C)C,-7.0443456956,0.0,1,G1,221.50099999999995,2.807400000000001,60.48000000000004,12.0,2.0,0.0,5.0,4.0,73.0,0.0,0.0,0.0,0.0,18.46,80.3889446437905,3.830355464089918,120.56736464594483,217,1,testing
 A-2283,"1,3,5-tris[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione","InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2/t7-,8-,9-/m1/s1",OUPZKGBUJRBPGC-IWSPIJDZSA-N,O=c1n(C[C@@H]2CO2)c(=O)n(C[C@@H]2CO2)c(=O)n1C[C@@H]1CO1,-2.4688253265,0.0,1,G1,297.267,-2.631899999999997,68.44200000000002,21.0,9.0,0.0,9.0,6.0,114.0,1.0,3.0,3.0,4.0,103.59,117.81244907975622,1.8082493753899795,604.5390164761754,218,2,testing
 A-5195,"1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione","InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2",OUPZKGBUJRBPGC-UHFFFAOYSA-N,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,-1.495423095,0.0117405479,2,G3,297.267,-2.631899999999997,68.44200000000002,21.0,9.0,0.0,9.0,6.0,114.0,1.0,3.0,3.0,4.0,103.59,117.81244907975622,1.8082493753899795,604.5390164761754,218,2,testing
@@ -1016,7 +1016,7 @@ A-2915,"4-{2-[(2E)-5-[bis(propan-2-yl)amino]-3-methyl-2,3-dihydro-1,3,4-thiadiaz
 A-2937,N-ethyl(propan-2-yloxy)carbothioamide,"InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)",KIACEOHPIRTHMI-UHFFFAOYSA-N,CCNC(=S)OC(C)C,-1.7447887835,0.0240229186,2,G3,147.243,1.3058,42.49570000000002,9.0,2.0,1.0,3.0,2.0,54.0,0.0,0.0,0.0,0.0,21.26,61.58614926013238,3.2711920488970017,93.05865002596164,291,2,testing
 C-31,"1,3-diethyl-2-thiourea;  n,n'-diethylthiourea","InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)",FLVIGYVXZHLUHP-UHFFFAOYSA-N,CCNC(=S)NCC,-1.46,0.4809563618499999,2,G3,132.232,0.4903,39.95140000000001,8.0,1.0,2.0,3.0,2.0,48.0,0.0,0.0,0.0,0.0,24.06,55.65752409983694,3.0551722039096187,64.82892142331043,291,2,testing
 A-2947,"octahydrocyclopenta[c]pyrrole-1,3-dione","InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10)",QCWDCTDYSDJKTP-UHFFFAOYSA-N,O=C1NC(=O)C2CCCC12,0.1553573817,0.0,1,G1,139.154,0.0590999999999994,33.98069999999999,10.0,2.0,1.0,3.0,0.0,54.0,0.0,2.0,2.0,2.0,46.17,58.79014779084631,2.265142957607116,179.7827877145115,292,9,testing
-A-3197,"5-methyl-octahydro-2-benzofuran-1,3-dione","InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3",FKBMTBAXDISZGN-UHFFFAOYSA-N,CC1CCC2C(=O)OC(=O)C2C1,-1.3015260488,0.0267221596,2,G3,168.19199999999998,1.1222,41.09400000000001,12.0,3.0,0.0,3.0,0.0,66.0,0.0,2.0,2.0,2.0,43.370000000000005,71.08371506553836,2.169335366426631,233.92814698224572,292,9,testing
+A-3197,"5-methyl-octahydro-2-benzofuran-1,3-dione","InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3",FKBMTBAXDISZGN-UHFFFAOYSA-N,CC1CCC2C(=O)OC(=O)C2C1,-1.3015260488,0.0267221596,2,G3,168.19199999999998,1.1222,41.09400000000001,12.0,3.0,0.0,3.0,0.0,66.0,0.0,2.0,2.0,2.0,43.370000000000005,71.08371506553836,2.169335366426631,233.9281469822457,292,9,testing
 A-3744,"hexahydro-2-benzofuran-1,3-dione","InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2",MUTGBJKUEZFXGO-UHFFFAOYSA-N,O=C1OC(=O)C2CCCCC12,-1.5647364969,0.0,1,G1,154.165,0.8761999999999999,36.547,11.0,3.0,0.0,3.0,0.0,60.0,0.0,2.0,2.0,2.0,43.370000000000005,64.71877295114176,2.194698933936096,187.3827102814694,292,9,testing
 A-3872,"4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione","InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3",XPEKVUUBSDFMDR-UHFFFAOYSA-N,CC1C=CCC2C(=O)OC(=O)C12,-0.7362684615999999,0.0,1,G1,166.176,0.8982,41.000000000000014,12.0,3.0,0.0,3.0,0.0,64.0,0.0,1.0,2.0,2.0,43.370000000000005,70.3941120333541,2.323734961760993,266.94721312873537,292,9,testing
 A-3955,"1,2,3,6-tetrahydrophthalic anhydride","InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2",KMOUUZVZFBCRAM-UHFFFAOYSA-N,O=C1OC(=O)C2CC=CCC12,-0.7139217719,0.0,1,G1,152.14899999999997,0.6521999999999999,36.453,11.0,3.0,0.0,3.0,0.0,58.0,0.0,1.0,2.0,2.0,43.370000000000005,64.02916991895749,2.275089056121243,217.7217256461836,292,9,testing
@@ -1067,9 +1067,9 @@ A-3985,barium(2+) ion dichloride,InChI=1S/Ba.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2,
 A-5117,manganese(2+) ion dichloride,InChI=1S/2ClH.Mn.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2,CNFDGXZLMLFIJV-UHFFFAOYSA-L,[Mn+2],0.5826413073,0.0,1,G1,197.904,-9.2933,14.455199999999998,7.0,0.0,0.0,7.0,0.0,53.0,0.0,0.0,0.0,0.0,126.0,64.19329825088082,-0.0,9.65148445440323,315,3,testing
 A-3150,aluminium(3+) ion triformate,"InChI=1S/3CH2O2.Al/c3*2-1-3;/h3*1H,(H,2,3);/q;;;+3/p-3",MJWPFSQVORELDX-UHFFFAOYSA-K,O=C[O-].O=C[O-].O=C[O-],-0.2746003214999999,0.0397586936499999,2,G3,162.033,-5.282499999999999,23.945999999999994,10.0,6.0,0.0,7.0,0.0,54.0,0.0,0.0,0.0,0.0,120.39,67.22157811238725,-2.5714285645408165e-08,49.74860596185444,316,6,testing
 A-3266,sodium formate,"InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1",HLBBKKJFGFRGMU-UHFFFAOYSA-M,O=C[O-],1.0125444228,0.128538698695958,7,G5,68.007,-4.629899999999999,6.064,4.0,2.0,0.0,3.0,0.0,18.0,0.0,0.0,0.0,0.0,40.13,46.10840650278127,0.0,13.509775004326936,316,6,testing
-A-4276,calcium diformate,"InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2",CBOCVOKPQGJKKJ-UHFFFAOYSA-L,O=C[O-].O=C[O-],0.1212110943,0.0,1,G1,130.112,-3.6486,17.881999999999998,7.0,4.0,0.0,5.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,70.13730399545913,-3.999999981250001e-08,30.671034463057104,316,6,testing
-B-1129,barium formate,"InChI=1S/2CH2O2.Ba/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2",UXFOSWFWQAUFFZ-UHFFFAOYSA-L,O=C[O-].O=C[O-],-0.0557,0.0,1,G1,227.362,-3.6486,17.881999999999998,7.0,4.0,0.0,5.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,80.59767655855785,-3.999999981250001e-08,30.671034463057104,316,6,testing
-B-1188,zinc formate,"InChI=1S/2CH2O2.Zn/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2",XOBMCBQSUCOAOC-UHFFFAOYSA-L,O=C[O-].O=C[O-],-0.4755,0.0,1,G1,155.42399999999998,-3.2703,12.128,7.0,4.0,0.0,5.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,52.90486404279978,-3.999999981250001e-08,30.671034463057104,316,6,testing
+A-4276,calcium diformate,"InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2",CBOCVOKPQGJKKJ-UHFFFAOYSA-L,O=C[O-].O=C[O-],0.1212110943,0.0,1,G1,130.112,-3.6486,17.881999999999998,7.0,4.0,0.0,5.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,70.13730399545913,-3.9999999812500013e-08,30.671034463057104,316,6,testing
+B-1129,barium formate,"InChI=1S/2CH2O2.Ba/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2",UXFOSWFWQAUFFZ-UHFFFAOYSA-L,O=C[O-].O=C[O-],-0.0557,0.0,1,G1,227.362,-3.6486,17.881999999999998,7.0,4.0,0.0,5.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,80.59767655855785,-3.9999999812500013e-08,30.671034463057104,316,6,testing
+B-1188,zinc formate,"InChI=1S/2CH2O2.Zn/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2",XOBMCBQSUCOAOC-UHFFFAOYSA-L,O=C[O-].O=C[O-],-0.4755,0.0,1,G1,155.42399999999998,-3.2703,12.128,7.0,4.0,0.0,5.0,0.0,36.0,0.0,0.0,0.0,0.0,80.25999999999999,52.90486404279978,-3.9999999812500013e-08,30.671034463057104,316,6,testing
 B-1262,potassium formate,"InChI=1S/CH2O2.K/c2-1-3;/h1H,(H,2,3);/q;+1/p-1",WFIZEGIEIOHZCP-UHFFFAOYSA-M,O=C[O-],0.9288,0.0731632753499999,2,G3,84.115,-4.629899999999999,6.064,4.0,2.0,0.0,3.0,0.0,18.0,0.0,0.0,0.0,0.0,40.13,66.6175715754319,0.0,13.509775004326936,316,6,testing
 A-3166,hexasodium; dioxido-dioxotungsten; trioxotungsten,InChI=1S/6Na.39O.12W/q6*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;;;,AZCSOJKJFMWYCX-UHFFFAOYSA-N,[W+6].[W+6].[W+6].[W+6].[W+6].[W+6].[W+6].[W+6].[W+6].[W+6].[W+6].[W+6],-0.4724611164,0.0,1,G1,2967.9809999999984,-29.060400000000023,22.65449999999999,57.0,39.0,0.0,57.0,0.0,312.0,0.0,0.0,0.0,0.0,701.6700000000004,503.630219978268,-1.8042452821040704e-08,1733.6487086129443,317,1,testing
 A-3171,sodium nitrite,"InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1",LPXPTNMVRIOKMN-UHFFFAOYSA-M,O=N[O-],1.0749962334,0.0464069310375796,3,G5,68.99499999999999,-2.7454,9.162,4.0,3.0,0.0,4.0,0.0,18.0,0.0,0.0,0.0,0.0,52.49,45.230712772049365,0.0,13.509775004326936,318,1,testing
@@ -1278,7 +1278,7 @@ A-4412,"N,N-diisobutylformamide","InChI=1S/C9H19NO/c1-8(2)5-10(7-11)6-9(3)4/h7-9
 B-4307,"n,n-diethylformamide","InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3",SUAKHGWARZSWIH-UHFFFAOYSA-N,CCN(C=O)CC,0.995,0.0,1,G1,101.149,0.4845999999999999,28.984999999999985,7.0,1.0,0.0,2.0,3.0,42.0,0.0,0.0,0.0,0.0,20.31,44.12037525566312,3.164609308839238,50.041843979966416,438,2,testing
 A-4414,"N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide","InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)",ZNDGAXCBZGSJGU-UHFFFAOYSA-N,Cn1c(N)c(NC=O)c(=O)n(C)c1=O,-1.1831208545999998,0.0,1,G1,198.182,-1.7654999999999994,51.0231,14.0,6.0,2.0,7.0,2.0,76.0,1.0,0.0,0.0,1.0,99.12,78.75978757852252,3.681500353773997,484.93387899182807,439,1,testing
 A-4427,lanthanum trinitrate,InChI=1S/La,FZLIPJUXYLNCLC-UHFFFAOYSA-N,[La],0.9471841061,0.0,1,G1,138.906,0.0,0.0,1.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,35.47218132420978,0.0,0.0,440,1,testing
-A-4442,(E)-N-(pyridin-2-ylmethylidene)hydroxylamine,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,7H/b6-5+",VRGKDCRTYBCJTA-AATRIKPKSA-N,O=N/C=C1\C=CC=CN1,-1.0004518583,0.0,1,G1,122.12699999999997,1.2673,35.2937,9.0,3.0,1.0,3.0,1.0,46.0,0.0,0.0,1.0,1.0,41.46,52.73391551756911,2.650721189432891,191.23454122869492,441,1,testing
+A-4442,(E)-N-(pyridin-2-ylmethylidene)hydroxylamine,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,7H/b6-5+",VRGKDCRTYBCJTA-AATRIKPKSA-N,O=N/C=C1\C=CC=CN1,-1.0004518583,0.0,1,G1,122.12699999999997,1.2673,35.2937,9.0,3.0,1.0,3.0,1.0,46.0,0.0,0.0,1.0,1.0,41.46,52.73391551756911,2.650721189432891,191.23454122869487,441,1,testing
 A-4449,"1-{bis[4-(diethylamino)phenyl]methyl}naphthalene-2,7-disulfonic acid","InChI=1S/C31H36N2O6S2/c1-5-32(6-2)25-15-9-23(10-16-25)30(24-11-17-26(18-12-24)33(7-3)8-4)31-28-21-27(40(34,35)36)19-13-22(28)14-20-29(31)41(37,38)39/h9-21,30H,5-8H2,1-4H3,(H,34,35,36)(H,37,38,39)",BCYNJKQQXIODNZ-UHFFFAOYSA-N,CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2c(S(=O)(=O)O)ccc3ccc(S(=O)(=O)O)cc23)cc1,-0.6984761494,0.0,1,G1,596.7710000000004,6.205800000000007,164.52819999999963,41.0,6.0,2.0,10.0,11.0,218.0,4.0,0.0,0.0,4.0,115.22,242.2886744534177,2.067419469706348,1667.6756728306698,442,1,testing
 A-4462,2-hydroxy-4-(methylsulfanyl)butanenitrile,"InChI=1S/C5H9NOS/c1-8-3-2-5(7)4-6/h5,7H,2-3H2,1H3",VWWOJJANXYSACS-UHFFFAOYSA-N,CSCCC(O)C#N,-0.0765411499,0.0,1,G1,131.2,0.62398,34.6188,8.0,3.0,1.0,3.0,3.0,46.0,0.0,0.0,0.0,0.0,44.02,53.50894294444596,3.0162578211176863,88.919684538544,443,1,testing
 A-4464,lithium(1+) ion hydroxide,InChI=1S/Li.H2O/h;1H2/q+1;/p-1,WMFOQBRAJBCJND-UHFFFAOYSA-M,[OH-],0.6621234357,0.1843478395030743,3,G5,23.948,-3.1728,1.9358,2.0,1.0,0.0,2.0,0.0,8.0,0.0,0.0,0.0,0.0,30.0,25.14679671425051,0.0,2.0,444,1,testing
@@ -1318,7 +1318,7 @@ F-1176,6-[Hydroxy(4-quinolinyl)methyl]quinuclidine-3-carboxylic acid,"InChI=1S/C
 F-1188,6-[Hydroxy(6-methoxy-4-quinolinyl)methyl]quinuclidine-3-carboxylic acid,"InChI=1S/C19H22N2O4/c1-25-12-2-3-16-14(9-12)13(4-6-20-16)18(22)17-8-11-5-7-21(17)10-15(11)19(23)24/h2-4,6,9,11,15,17-18,22H,5,7-8,10H2,1H3,(H,23,24)",SDKSKRHLYWDWGB-UHFFFAOYSA-N,COc1ccc2nccc(C(O)C3CC4CCN3CC4C(=O)O)c2c1,-2.03,0.0,1,G1,342.3950000000001,2.0718,92.46560000000004,25.0,5.0,2.0,6.0,4.0,132.0,2.0,3.0,3.0,5.0,82.89,145.59384297323234,1.6676831567562866,809.1107161362821,456,16,testing
 I-74,quinine,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20+/m0/s1",LOUPRKONTZGTKE-LFDRZELQSA-N,C=CC1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,-2.79,0.0,1,G1,324.4240000000001,3.1732000000000014,95.02680000000008,24.0,4.0,1.0,4.0,4.0,126.0,2.0,3.0,3.0,5.0,45.59,142.3134262032049,1.6870853618182942,760.3873010425311,456,16,testing
 A-4559,3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid,"InChI=1S/C9H5BrClN3O2/c10-7-4-6(9(15)16)14(13-7)8-5(11)2-1-3-12-8/h1-4H,(H,15,16)",FORBXGROTPOMEH-UHFFFAOYSA-N,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,-1.4489346424,1.5025809899116458,7,G4,302.515,2.3814,61.028300000000016,16.0,4.0,1.0,7.0,2.0,82.0,2.0,0.0,0.0,2.0,68.00999999999999,103.80689056262776,2.643284910417738,555.4371682610454,457,1,testing
-A-4580,"5-methyl-1,2-oxazole-4-carboxylate","InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)/p-1",VQBXUKGMJCPBMF-UHFFFAOYSA-M,Cc1oncc1C(=O)[O-],-1.0553611102,0.0,1,G1,126.09099999999998,-0.6534800000000001,25.57049999999999,9.0,4.0,0.0,4.0,1.0,48.0,1.0,0.0,0.0,1.0,66.16,51.08237675132263,3.0766634399873354,227.86190855871652,458,1,testing
+A-4580,"5-methyl-1,2-oxazole-4-carboxylate","InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)/p-1",VQBXUKGMJCPBMF-UHFFFAOYSA-M,Cc1oncc1C(=O)[O-],-1.0553611102,0.0,1,G1,126.09099999999998,-0.6534800000000001,25.57049999999999,9.0,4.0,0.0,4.0,1.0,48.0,1.0,0.0,0.0,1.0,66.16,51.08237675132263,3.0766634399873354,227.8619085587165,458,1,testing
 A-4582,"2,5,6-trimethylcyclohex-2-en-1-one","InChI=1S/C9H14O/c1-6-4-5-7(2)9(10)8(6)3/h5-6,8H,4H2,1-3H3",QAQCUBLNHBKTRM-UHFFFAOYSA-N,CC1=CCC(C)C(C)C1=O,-1.8852669619,0.0,1,G1,138.20999999999998,2.1777,41.70900000000002,10.0,1.0,0.0,1.0,0.0,56.0,0.0,0.0,1.0,1.0,17.07,62.12487585733268,2.8071018627474267,179.16728769260075,459,1,testing
 A-4592,benzene,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,UHOVQNZJYSORNB-UHFFFAOYSA-N,c1ccccc1,-1.6423088751,0.0118689234999999,2,G3,78.11399999999999,1.6866,26.442,6.0,0.0,0.0,0.0,0.0,30.0,1.0,0.0,0.0,1.0,0.0,37.43140311949697,3.000000000000001,71.96100505779535,460,1,testing
 A-4604,"2-(2-amino-1,3-thiazol-4-yl)acetic acid","InChI=1S/C5H6N2O2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)",DYCLHZPOADTVKK-UHFFFAOYSA-N,Nc1nc(CC(=O)O)cs1,-1.9816731181,0.0,1,G1,158.182,0.3524,37.866200000000006,10.0,4.0,2.0,5.0,2.0,54.0,1.0,0.0,0.0,1.0,76.21000000000001,61.31694514890067,2.6688118501601634,245.55091916625787,461,1,testing
@@ -1823,7 +1823,7 @@ B-1999,"2-furancarboxylic acid, 4-bromo-","InChI=1S/C5H3BrO3/c6-3-1-4(5(7)8)9-2-
 B-2752,"2-furoic acid, 3,4,5-trichloro-","InChI=1S/C5HCl3O3/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)",WKDGIASDCHPIDT-UHFFFAOYSA-N,O=C(O)c1oc(Cl)c(Cl)c1Cl,-2.2193,0.0,1,G1,215.419,2.938,40.6973,11.0,2.0,1.0,6.0,1.0,60.0,1.0,0.0,0.0,1.0,50.44,76.4562290308552,3.2945798128540176,304.16644163375247,781,5,testing
 B-2756,"2-furancarboxylic acid, 3,4-dibromo-","InChI=1S/C5H2Br2O3/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9)",ISBXWVSYAWHMSU-UHFFFAOYSA-N,O=C(O)c1occ(Br)c1Br,-2.0887,0.0,1,G1,269.876,2.5028,41.0673,10.0,2.0,1.0,5.0,1.0,54.0,1.0,0.0,0.0,1.0,50.44,73.28152556149291,3.1737923196144764,265.8568215166631,781,5,testing
 B-3158,"2-furancarboxylic acid, 3,4-dichloro-","InChI=1S/C5H2Cl2O3/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9)",UIBLWJMAOKDSRF-UHFFFAOYSA-N,O=C(O)c1occ(Cl)c1Cl,-1.8263,0.0,1,G1,180.974,2.2846,35.6873,10.0,2.0,1.0,5.0,1.0,54.0,1.0,0.0,0.0,1.0,50.44,66.15296280397352,3.1737923196144764,265.8568215166631,781,5,testing
-C-1686,3-bromofuran-2-carboxylic acid,"InChI=1S/C5H3BrO3/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)",UZBGSJZFBUOJNE-UHFFFAOYSA-N,O=C(O)c1occc1Br,-1.17,0.0,1,G1,190.98,1.7403000000000002,33.36730000000001,9.0,2.0,1.0,4.0,1.0,48.0,1.0,0.0,0.0,1.0,50.44,59.41397795585155,3.076663439987336,227.86190855871652,781,5,testing
+C-1686,3-bromofuran-2-carboxylic acid,"InChI=1S/C5H3BrO3/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)",UZBGSJZFBUOJNE-UHFFFAOYSA-N,O=C(O)c1occc1Br,-1.17,0.0,1,G1,190.98,1.7403000000000002,33.36730000000001,9.0,2.0,1.0,4.0,1.0,48.0,1.0,0.0,0.0,1.0,50.44,59.41397795585155,3.076663439987336,227.8619085587165,781,5,testing
 B-2002,"quinoxaline, 5,6,7,8-tetrachloro-",InChI=1S/C8H2Cl4N2/c9-3-4(10)6(12)8-7(5(3)11)13-1-2-14-8/h1-2H,NHTGQOXRZFUGJX-UHFFFAOYSA-N,Clc1c(Cl)c(Cl)c2nccnc2c1Cl,-5.428,0.0,1,G1,267.93,4.2434,59.578,14.0,2.0,0.0,6.0,0.0,72.0,2.0,0.0,0.0,2.0,25.78,99.76542852065188,3.021805296135276,465.6577056479839,782,1,testing
 B-2008,"2-amino-3,5-dibromo-n-cyclohexyl-n-methylbenzene","InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3",OJGDCBLYJGHCIH-UHFFFAOYSA-N,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,-1.9733,0.0,1,G1,376.13600000000025,4.558300000000004,84.59440000000004,18.0,2.0,1.0,4.0,3.0,100.0,1.0,1.0,1.0,2.0,29.26,126.1799284596394,2.079773280451332,414.5001729075137,783,1,testing
 B-2011,"2-cf3-4,5-dichlorobenzimidazole","InChI=1S/C8H3Cl2F3N2/c9-3-1-2-4-6(5(3)10)15-7(14-4)8(11,12)13/h1-2H,(H,14,15)",KSROTSBULDYPKA-UHFFFAOYSA-N,FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[nH]1,-3.5677,0.0,1,G1,255.026,3.8885,51.1157,15.0,1.0,1.0,7.0,0.0,80.0,2.0,0.0,0.0,2.0,28.68,92.0099568301316,2.716164445381658,518.3165183204861,784,1,testing
@@ -2199,7 +2199,7 @@ C-1407,"triazoxide;  7-chloro-3-(1h-imidazol-1-yl)-1,2,4-benzotriazine 1-oxide",
 C-1506,omeprazole,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",SUBDBMMJDZJVOS-UHFFFAOYSA-N,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,-4.28,0.0,1,G1,345.42400000000004,2.8997400000000013,93.02110000000005,24.0,5.0,1.0,7.0,5.0,126.0,3.0,0.0,0.0,3.0,77.10000000000001,142.2446734747762,1.9005728339415109,920.8299213789109,1051,1,testing
 C-1515,dithianon,InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H,PYZSVQVRHDXQSL-UHFFFAOYSA-N,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,-6.33,0.0,1,G1,296.332,2.1513400000000003,76.972,20.0,6.0,0.0,6.0,0.0,94.0,1.0,0.0,2.0,3.0,81.72,119.5993731577531,2.7611544048257075,1024.5512858722666,1052,1,testing
 C-1523,clofazimine,"InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3",WDQPAMHFFCXSNU-UHFFFAOYSA-N,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,-6.24,0.0,1,G1,473.40700000000015,7.489800000000006,138.1356999999999,33.0,4.0,1.0,6.0,4.0,164.0,3.0,0.0,2.0,5.0,42.21,202.0591860644695,1.8034503309429024,1469.6398244257894,1053,1,testing
-C-1524,paclitaxel;  taxol a,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)",RCINICONZNJXQF-UHFFFAOYSA-N,CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,-6.33,0.0,1,G1,853.9180000000001,3.735700000000003,217.69009999999932,62.0,14.0,4.0,15.0,10.0,328.0,3.0,3.0,4.0,7.0,221.29,357.8854073908184,1.3874476640402014,2280.346269552866,1054,1,testing
+C-1524,paclitaxel;  taxol a,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)",RCINICONZNJXQF-UHFFFAOYSA-N,CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,-6.33,0.0,1,G1,853.9180000000001,3.735700000000003,217.6900999999993,62.0,14.0,4.0,15.0,10.0,328.0,3.0,3.0,4.0,7.0,221.29,357.8854073908184,1.3874476640402014,2280.346269552866,1054,1,testing
 C-1542,amantadine;  1-aminoadamantane,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",DKNWSYNQZKUICI-UHFFFAOYSA-N,NC12CC3CC(CC(C3)C1)C2,-1.85,0.6235825552839651,3,G4,151.253,1.9139,45.09040000000003,11.0,1.0,1.0,1.0,0.0,62.0,0.0,4.0,4.0,4.0,26.02,68.34612729382405,1.940003547175709,150.02758609770032,1055,1,testing
 C-1548,methylglyoxime,"InChI=1S/C3H6N2O2/c1-3(5-7)2-4-6/h2,6-7H,1H3/b4-2+,5-3+",KFTHGQZJWAXFGG-ZUVMSYQZSA-N,CC(/C=N/O)=N\O,-0.35,0.0,1,G1,102.093,0.2965,25.174,7.0,4.0,2.0,4.0,1.0,40.0,0.0,0.0,0.0,0.0,65.18,40.756324731691,3.582450056473691,97.10802962390817,1056,1,testing
 C-1582,"shikimic  acid;  1-carboxy-3,4,5-trihydroxy-1-cyclohexene","InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)",JXOHGGNKMLTUBP-UHFFFAOYSA-N,O=C(O)C1=CC(O)C(O)C(O)C1,0.01,0.0373999999999999,2,G3,174.15199999999996,-1.5162000000000004,38.3562,12.0,4.0,4.0,5.0,1.0,68.0,0.0,0.0,1.0,1.0,97.99,68.57192663732351,2.8094499558698964,221.83662511442927,1057,1,testing

AqSolDB/train.csv

@@ -1,4 +1,4 @@
-ID,Name,InChI,InChIKey,SMILES,Solubility,SD,Ocurrences,Group,MolWt,MolLogP,MolMR,HeavyAtomCount,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,NumValenceElectrons,NumAromaticRings,NumSaturatedRings,NumAliphaticRings,RingCount,TPSA,LabuteASA,BalabanJ,BertzCT,ClusterNo,MolCount,group
+ID,Name,InChI,InChIKey,SMILES,Y,SD,Ocurrences,Group,MolWt,MolLogP,MolMR,HeavyAtomCount,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,NumValenceElectrons,NumAromaticRings,NumSaturatedRings,NumAliphaticRings,RingCount,TPSA,LabuteASA,BalabanJ,BertzCT,ClusterNo,MolCount,group
 A-3,"N,N,N-trimethyloctadecan-1-aminium bromide","InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1",SZEMGTQCPRNXEG-UHFFFAOYSA-M,CCCCCCCCCCCCCCCCCC[N+](C)(C)C,-3.6161271205,0.0,1,G1,392.5100000000002,3.9581000000000017,102.44540000000008,23.0,0.0,0.0,2.0,17.0,142.0,0.0,0.0,0.0,0.0,0.0,158.52060058500794,0.0,210.377334085253,1,7742,training
 A-4,Benzo[cd]indol-2(1H)-one,"InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)",GPYLCFQEKPUWLD-UHFFFAOYSA-N,O=C1Nc2cccc3cccc1c23,-3.2547670983,0.0,1,G1,169.18299999999996,2.405500000000001,51.90120000000002,13.0,1.0,1.0,2.0,0.0,62.0,2.0,0.0,1.0,3.0,29.1,75.18356289575135,2.5829963936570306,511.2292477154965,1,7742,training
 A-5,4-chlorobenzaldehyde,InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,AVPYQKSLYISFPO-UHFFFAOYSA-N,O=Cc1ccc(Cl)cc1,-2.1770779444,0.0,1,G1,140.569,2.1525,36.839500000000015,9.0,1.0,0.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,17.07,58.261133560819005,3.009781947786601,202.66106510209755,1,7742,training
@@ -43,7 +43,7 @@ A-73,S-ethyl dipropylthiocarbamate,"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-
 A-74,2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane,"InChI=1S/C14H24O4/c1-2-12(6-16-8-14-10-18-14)4-3-11(1)5-15-7-13-9-17-13/h11-14H,1-10H2",VQMQXWYQIIUJIT-UHFFFAOYSA-N,C1CC(COCC2CO2)CCC1COCC1CO1,-1.8357972344,0.0,1,G1,256.342,1.6236,66.56600000000006,18.0,4.0,0.0,4.0,8.0,104.0,0.0,3.0,3.0,3.0,43.52,108.92018597242529,1.2067216869131905,216.178546460492,1,7742,training
 A-76,pentacalcium hydroxide triphosphate,"InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10",XYJRXVWERLGGKC-UHFFFAOYSA-D,O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-],-4.1419008964,1.0438883114499995,2,G2,502.3070000000002,-10.5546,53.52530000000001,21.0,13.0,0.0,21.0,0.0,104.0,0.0,0.0,0.0,0.0,288.75,268.242500418216,-1.2857142818470984e-08,213.8389947613248,1,7742,training
 A-77,"6H-dibenzo[c,e][1,2]oxaphosphinine 6-oxide",InChI=1S/C12H8O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8H/q+1,DWSWCPPGLRSPIT-UHFFFAOYSA-N,O=[p+]1oc2ccccc2c2ccccc21,-1.7796231349,0.0,1,G1,215.168,4.328400000000002,61.32650000000002,15.0,2.0,0.0,3.0,0.0,72.0,3.0,0.0,0.0,3.0,30.21,86.97796986821221,2.702246345245809,700.3760069281869,1,7742,training
-A-79,ethenyl benzoate,"InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2",KOZCZZVUFDCZGG-UHFFFAOYSA-N,C=COC(=O)c1ccccc1,-2.6229591952,0.0,1,G1,148.16099999999997,1.9869,42.054500000000026,11.0,2.0,0.0,2.0,2.0,56.0,1.0,0.0,0.0,1.0,26.3,65.11169376005317,2.7666051691783182,251.52506007307372,1,7742,training
+A-79,ethenyl benzoate,"InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2",KOZCZZVUFDCZGG-UHFFFAOYSA-N,C=COC(=O)c1ccccc1,-2.6229591952,0.0,1,G1,148.16099999999997,1.9869,42.054500000000026,11.0,2.0,0.0,2.0,2.0,56.0,1.0,0.0,0.0,1.0,26.3,65.11169376005317,2.7666051691783182,251.5250600730737,1,7742,training
 A-80,methyl 4-tert-butylbenzoate,"InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3",UPIJOAFHOIWPLT-UHFFFAOYSA-N,COC(=O)c1ccc(C(C)(C)C)cc1,-3.7398163758,0.0,1,G1,192.258,2.770700000000001,56.48150000000004,14.0,2.0,0.0,2.0,1.0,76.0,1.0,0.0,0.0,1.0,26.3,84.89612313542725,2.9499840415194707,317.1701202996886,1,7742,training
 A-81,"2,2-dimethyl-3-(3-methylphenyl)propan-1-ol","InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3",FYMOBFDUZIDKMI-UHFFFAOYSA-N,Cc1cccc(CC(C)(C)CO)c1,-2.8265354685000004,0.0,1,G1,178.275,2.556020000000001,55.74980000000004,13.0,1.0,1.0,1.0,3.0,72.0,1.0,0.0,0.0,1.0,20.23,80.41528955807264,2.743151502071168,276.2078950935822,1,7742,training
 A-83,"(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate","InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-",HIGQPQRQIQDZMP-FLIBITNWSA-N,CC(=O)OC/C=C(/C)CCC=C(C)C,-3.7549532157,0.0,1,G1,196.29,3.242200000000002,59.05500000000004,14.0,2.0,0.0,2.0,5.0,80.0,0.0,0.0,0.0,0.0,26.3,86.64947555137438,3.670448527133007,232.70628424348945,1,7742,training
@@ -247,7 +247,7 @@ A-550,anthracene; benzene; ethylbenzene; naphthalene; tetradecane,"InChI=1S/C14H
 A-551,naphthalene,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,UFWIBTONFRDIAS-UHFFFAOYSA-N,c1ccc2ccccc2c1,-4.3112256046,0.7189518625146027,5,G4,128.17399999999995,2.839800000000001,43.94800000000003,10.0,0.0,0.0,0.0,0.0,48.0,2.0,0.0,0.0,2.0,0.0,60.11306765123217,2.888051601657992,271.01518240905483,1,7742,training
 A-553,cyclohexyl 2-hydroxybenzoate,"InChI=1S/C13H16O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2",NUQDJSMHGCTKNL-UHFFFAOYSA-N,O=C(OC1CCCCC1)c1ccccc1O,-4.5540762927,0.0322996231000001,2,G3,220.26799999999992,2.8817000000000013,60.395300000000034,16.0,3.0,1.0,3.0,2.0,86.0,1.0,1.0,1.0,2.0,46.53,95.04946784849064,1.995397772280172,367.1953853570545,1,7742,training
 A-555,hex-3-en-1-yl hex-3-enoate,"InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-",UZJQQWFHPLYECS-SFECMWDFSA-N,CC/C=C\CCOC(=O)C/C=C\CC,-4.5097094839,0.0662658316396894,5,G5,196.29,3.242200000000002,59.05500000000004,14.0,2.0,0.0,2.0,7.0,80.0,0.0,0.0,0.0,0.0,26.3,86.64947555137437,3.352724161035721,192.49841012019368,1,7742,training
-A-557,"2,3-dihydroxypropyl laurate","InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3",ARIWANIATODDMH-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OCC(O)CO,-4.6602344394,0.3890756251500002,2,G3,274.40099999999995,2.8037000000000014,75.89560000000004,19.0,4.0,2.0,4.0,13.0,114.0,0.0,0.0,0.0,0.0,66.76,116.71197546332476,3.1839590366954367,206.32225504134132,1,7742,training
+A-557,"2,3-dihydroxypropyl laurate","InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3",ARIWANIATODDMH-UHFFFAOYSA-N,CCCCCCCCCCCC(=O)OCC(O)CO,-4.6602344394,0.3890756251500002,2,G3,274.40099999999995,2.8037000000000014,75.89560000000004,19.0,4.0,2.0,4.0,13.0,114.0,0.0,0.0,0.0,0.0,66.76,116.71197546332476,3.1839590366954367,206.3222550413413,1,7742,training
 A-558,2-benzoyl-5-methoxyphenol,"InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3",DXGLGDHPHMLXJC-UHFFFAOYSA-N,COc1ccc(C(=O)c2ccccc2)c(O)c1,-4.5802538276,0.1505149978499997,2,G3,228.247,2.6318,64.53330000000003,17.0,3.0,1.0,3.0,3.0,86.0,2.0,0.0,0.0,2.0,46.53,99.28768263610088,2.382869010605733,532.4185153473758,1,7742,training
 A-563,ethyl benzoate,"InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",MTZQAGJQAFMTAQ-UHFFFAOYSA-N,CCOC(=O)c1ccccc1,-2.3999022404,0.0646548303093888,3,G5,150.177,1.8633,42.39850000000003,11.0,2.0,0.0,2.0,2.0,58.0,1.0,0.0,0.0,1.0,26.3,65.80129679223742,2.6930079504145,228.57786591623355,1,7742,training
 A-564,3-phenylpropanoic acid,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",XMIIGOLPHOKFCH-UHFFFAOYSA-N,O=C(O)CCc1ccccc1,-1.4057514128,0.0978757063999999,2,G3,150.177,1.7038,42.39880000000003,11.0,1.0,1.0,2.0,3.0,58.0,1.0,0.0,0.0,1.0,37.3,65.48198531492656,2.453018743531937,228.5778659162335,1,7742,training
@@ -412,7 +412,7 @@ A-953,"(Z)-N-9-octadecenylpropane-1,3-diamine","InChI=1S/C21H44N2/c1-2-3-4-5-6-7
 A-954,"1,2,4-trichlorobenzene",InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H,PBKONEOXTCPAFI-UHFFFAOYSA-N,Clc1ccc(Cl)c(Cl)c1,-3.7024520783,0.1240415558335194,8,G5,181.449,3.6468000000000007,41.47200000000001,9.0,0.0,0.0,3.0,0.0,48.0,1.0,0.0,0.0,1.0,0.0,68.34120180014197,3.171678030440916,219.54299954784685,1,7742,training
 A-961,"(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid","InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+",YTFVRYKNXDADBI-SNAWJCMRSA-N,COc1cc(/C=C/C(=O)O)cc(OC)c1OC,-2.830470194,0.0,1,G1,238.23899999999995,1.8102,62.76780000000003,17.0,4.0,1.0,5.0,5.0,92.0,1.0,0.0,0.0,1.0,64.99000000000001,99.22784431445278,3.2179156762590817,411.5172830850008,1,7742,training
 A-967,"1,4-dibromobutane",InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2,ULTHEAFYOOPTTB-UHFFFAOYSA-N,BrCCCCBr,-2.7902167817000003,0.0,1,G1,215.916,2.556400000000001,36.822,6.0,0.0,0.0,2.0,3.0,38.0,0.0,0.0,0.0,0.0,0.0,55.569172582302095,2.3390923149762908,17.509775004326936,1,7742,training
-A-969,"1,2,3,4-tetrahydronaphthalene","InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",CXWXQJXEFPUFDZ-UHFFFAOYSA-N,c1ccc2c(c1)CCCC2,-3.5673681389,0.3520697642383597,5,G5,132.20599999999996,2.5654000000000003,43.08400000000002,10.0,0.0,0.0,0.0,0.0,52.0,1.0,0.0,1.0,2.0,0.0,61.88534042355416,2.414292094177304,200.23484899951492,1,7742,training
+A-969,"1,2,3,4-tetrahydronaphthalene","InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",CXWXQJXEFPUFDZ-UHFFFAOYSA-N,c1ccc2c(c1)CCCC2,-3.5673681389,0.3520697642383597,5,G5,132.20599999999996,2.5654000000000003,43.08400000000002,10.0,0.0,0.0,0.0,0.0,52.0,1.0,0.0,1.0,2.0,0.0,61.88534042355416,2.414292094177304,200.23484899951487,1,7742,training
 A-971,"1,6-dibutyl hexanedioate","InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3",XTJFFFGAUHQWII-UHFFFAOYSA-N,CCCCOC(=O)CCCCC(=O)OCCCC,-3.8681538696,0.0,1,G1,258.3579999999999,3.2334000000000023,70.20200000000006,18.0,4.0,0.0,4.0,11.0,106.0,0.0,0.0,0.0,0.0,52.60000000000001,110.03363317408676,3.3233194240262938,201.83388115177075,1,7742,training
 A-972,"ethyl phenyl(2,4,6-trimethylbenzoyl)phosphinate","InChI=1S/C18H21O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h6-12H,5H2,1-4H3",ZMDDERVSCYEKPQ-UHFFFAOYSA-N,CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1,-3.9560819473,0.0,1,G1,316.337,4.392160000000003,90.29200000000004,22.0,3.0,0.0,4.0,5.0,116.0,2.0,0.0,0.0,2.0,43.370000000000005,131.32948749971192,2.6010201085760345,712.2475302284902,1,7742,training
 A-973,2-tert-butyl-5-methylphenol,"InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3",XOUQAVYLRNOXDO-UHFFFAOYSA-N,Cc1ccc(C(C)(C)C)c(O)c1,-2.672674663,0.0,1,G1,164.248,2.998120000000001,51.54380000000004,12.0,1.0,1.0,1.0,0.0,66.0,1.0,0.0,0.0,1.0,20.23,74.050347443676,3.189211511901671,281.54585362509573,1,7742,training
@@ -445,7 +445,7 @@ A-1018,bromo(trifluoro)methane,"InChI=1S/CBrF3/c2-1(3,4)5",RJCQBQGAPKAMLL-UHFFFA
 A-1020,"zinc bis(O,O-diisooctyl) bis(dithiophosphate)","InChI=1S/2C16H35O2PS2.Zn/c2*1-15(2)11-7-5-9-13-17-19(20,21)18-14-10-6-8-12-16(3)4;/h2*15-16H,5-14H2,1-4H3,(H,20,21);/q;;+2/p-2",SXYOAESUCSYJNZ-UHFFFAOYSA-L,CC(C)CCCCCOP(=S)([S-])OCCCCCC(C)C.CC(C)CCCCCOP(=S)([S-])OCCCCCC(C)C,-4.3707014658,0.0,1,G1,772.498,12.44509999999998,200.3319999999992,43.0,8.0,0.0,11.0,28.0,256.0,0.0,0.0,0.0,0.0,36.92,302.7896149514579,-7.272726872190105e-07,581.7531357226419,1,7742,training
 A-1021,2-({[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy}methyl)oxirane,"InChI=1S/C16H16O4/c1-2-11-6-12(17-7-13-8-18-13)4-5-15(11)16(3-1)20-10-14-9-19-14/h1-6,13-14H,7-10H2",MEVBAGCIOOTPLF-UHFFFAOYSA-N,c1cc(OCC2CO2)c2ccc(OCC3CO3)cc2c1,-3.9191737976,0.0,1,G1,272.29999999999995,2.3950000000000005,74.41800000000003,20.0,4.0,0.0,4.0,6.0,104.0,2.0,2.0,2.0,4.0,43.52,116.7452389485809,1.536939108918311,616.9030237837436,1,7742,training
 A-1022,"(2E)-3,7-dimethylocta-2,6-dien-1-yl formate","InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+",FQMZVFJYMPNUCT-YRNVUSSQSA-N,CC(C)=CCC/C(C)=C/COC=O,-3.7461507617,0.0,1,G1,182.263,2.852100000000001,54.43800000000004,13.0,2.0,0.0,2.0,6.0,74.0,0.0,0.0,0.0,0.0,26.3,80.28453343697775,3.601299450598324,198.13581850944647,1,7742,training
-A-1023,pentalead tetraoxide sulphate,"InChI=1S/H2O4S.4H2O.5Pb/c1-5(2,3)4;;;;;;;;;/h(H2,1,2,3,4);4*1H2;;;;;/p-2",BKMAZJUOHZYBFP-UHFFFAOYSA-L,[Pb].[Pb].[Pb].[Pb].[Pb],-4.5661230993,0.0,1,G1,1204.123,-6.540799999999996,53.699800000000025,14.0,4.0,0.0,14.0,0.0,84.0,0.0,0.0,0.0,0.0,206.26,182.3419541331932,-2.2222222120370364e-09,100.9000463026252,1,7742,training
+A-1023,pentalead tetraoxide sulphate,"InChI=1S/H2O4S.4H2O.5Pb/c1-5(2,3)4;;;;;;;;;/h(H2,1,2,3,4);4*1H2;;;;;/p-2",BKMAZJUOHZYBFP-UHFFFAOYSA-L,[Pb].[Pb].[Pb].[Pb].[Pb],-4.5661230993,0.0,1,G1,1204.123,-6.540799999999996,53.699800000000025,14.0,4.0,0.0,14.0,0.0,84.0,0.0,0.0,0.0,0.0,206.26,182.3419541331932,-2.222222212037036e-09,100.9000463026252,1,7742,training
 A-1025,cyclohexylmethyl-dimethoxysilane,"InChI=1S/C9H20O2Si/c1-10-12(11-2)8-9-6-4-3-5-7-9/h9,12H,3-8H2,1-2H3",XRLIOAUFFCHSIC-UHFFFAOYSA-N,CO[SiH](CC1CCCCC1)OC,-3.0959725365,0.0,1,G1,188.343,2.08,52.54900000000004,12.0,2.0,0.0,3.0,4.0,72.0,0.0,1.0,1.0,1.0,18.46,77.10436617048376,2.179610751888058,109.09616281328596,1,7742,training
 A-1027,5-amino-2-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid,"InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/b2-1+",REJHVSOVQBJEBF-OWOJBTEDSA-N,Nc1ccc(/C=C/c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,-4.0635303796,0.6345924970286498,3,G4,370.4080000000001,1.5148000000000006,90.26600000000002,24.0,6.0,4.0,10.0,4.0,128.0,2.0,0.0,0.0,2.0,160.78,138.46583193627663,2.586773510100684,943.725349530695,1,7742,training
 A-1028,"zinc 4-methyl-2-thioxo-2,3-dihydrobenzimidazol-1-ide 7-methyl-2-thioxo-2,3-dihydrobenzimidazol-1-ide","InChI=1S/2C8H8N2S.Zn/c2*1-5-3-2-4-6-7(5)10-8(11)9-6;/h2*2-4H,1H3,(H2,9,10,11);/q;;+2/p-2",GHPJYLIEFFVDGR-UHFFFAOYSA-L,Cc1cccc2[n-]c(=S)[nH]c12.Cc1cccc2[nH]c(=S)[n-]c12,-4.0879587895,0.0,1,G1,391.8400000000001,4.323520000000002,94.3794,23.0,2.0,2.0,7.0,0.0,112.0,4.0,0.0,0.0,4.0,59.78,156.04604711225008,1.5999999783240749e-07,969.0023064453072,1,7742,training
@@ -681,7 +681,7 @@ A-1494,disodium 6-hydroxy-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2-
 A-1495,"1-chloro-1,1-difluoroethane","InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3",BHNZEZWIUMJCGF-UHFFFAOYSA-N,CC(F)(F)Cl,-1.7233908536000002,0.0663127826499998,2,G3,100.495,1.8379,16.474,5.0,0.0,0.0,3.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,33.7385301749603,3.0237157840738176,23.11941547876375,1,7742,training
 A-1496,3-(methoxycarbonyl)-5-nitrobenzoic acid,"InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)",ZCRNIIJXDRYWDU-UHFFFAOYSA-N,COC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,-2.0737299237,0.0,1,G1,225.156,1.0796,51.39520000000001,16.0,5.0,1.0,7.0,3.0,84.0,1.0,0.0,0.0,1.0,106.74,89.41002836697703,3.347986893150782,434.81705661543685,1,7742,training
 A-1497,difluoromethane,InChI=1S/CH2F2/c2-1-3/h1H2,RWRIWBAIICGTTQ-UHFFFAOYSA-N,FCF,-1.4374417919999998,0.1944147633123403,3,G5,52.023,0.8829,7.083,3.0,0.0,0.0,2.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,17.07032183368202,1.6329931618554523,2.754887502163468,1,7742,training
-A-1499,"magnesium(2+) ion bis(2,3-dinonylnaphthalene-1-sulfonate)","InChI=1S/2C28H44O3S.Mg/c2*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h2*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;;+2/p-2",QGEKBXUETMOETP-UHFFFAOYSA-L,CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC,-4.6744729174,0.0227917385,2,G3,943.7369999999994,16.279399999999963,276.3643999999994,65.0,6.0,0.0,9.0,34.0,360.0,4.0,0.0,0.0,4.0,114.39999999999998,413.5227414890158,4.3999997584377286e-07,1963.261094451492,1,7742,training
+A-1499,"magnesium(2+) ion bis(2,3-dinonylnaphthalene-1-sulfonate)","InChI=1S/2C28H44O3S.Mg/c2*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h2*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;;+2/p-2",QGEKBXUETMOETP-UHFFFAOYSA-L,CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC,-4.6744729174,0.0227917385,2,G3,943.7369999999994,16.279399999999963,276.3643999999994,65.0,6.0,0.0,9.0,34.0,360.0,4.0,0.0,0.0,4.0,114.39999999999998,413.5227414890158,4.399999758437729e-07,1963.261094451492,1,7742,training
 A-1501,4-[4-(propan-2-yloxy)benzenesulfonyl]phenol,"InChI=1S/C15H16O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-11,16H,1-2H3",ZTILAOCGFRDHBH-UHFFFAOYSA-N,CC(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,-4.1714457851,0.0,1,G1,292.356,3.0122000000000018,75.76460000000004,20.0,4.0,1.0,5.0,4.0,106.0,2.0,0.0,0.0,2.0,63.60000000000001,118.11650103224032,2.321761172431244,670.8183822455389,1,7742,training
 A-1506,"3,5,5-trimethylhexyl acetate","InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3",DGKXDLCVQSQVBC-UHFFFAOYSA-N,CC(=O)OCCC(C)CC(C)(C)C,-3.9891678317,0.0,1,G1,186.295,3.0119000000000016,54.48600000000005,13.0,2.0,0.0,2.0,4.0,78.0,0.0,0.0,0.0,0.0,26.3,81.66373950134626,3.5176957405481564,155.96343903735325,1,7742,training
 A-1508,"benzene-1,4-dicarbonyl dichloride",InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,LXEJRKJRKIFVNY-UHFFFAOYSA-N,O=C(Cl)c1ccc(C(=O)Cl)cc1,-4.0287937791,0.0513311709500001,2,G3,203.024,2.4446000000000003,46.80900000000001,12.0,2.0,0.0,4.0,2.0,62.0,1.0,0.0,0.0,1.0,34.14,79.09086400214105,3.0061498337295465,283.3346746591642,1,7742,training
@@ -736,10 +736,10 @@ A-1624,ethyl 3-[(diisopropoxyphosphorothioyl)sulfanyl]propanoate,"InChI=1S/C11H2
 A-1627,2-methyloctane-2-thiol,"InChI=1S/C9H20S/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3",MPBLPZLNKKGCGP-UHFFFAOYSA-N,CCCCCCC(C)(C)S,-3.9901601094,0.194517551296195,3,G5,160.326,3.665200000000002,51.82400000000004,10.0,1.0,1.0,1.0,5.0,62.0,0.0,0.0,0.0,0.0,0.0,70.81385460640415,3.0437584089734577,71.28767654158642,1,7742,training
 A-1628,"3,7-dimethyloct-6-en-1-yl formate","InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3",DZNVIZQPWLDQHI-UHFFFAOYSA-N,CC(C)=CCCC(C)CCOC=O,-4.0559608323,0.0,1,G1,184.279,2.9320000000000013,54.46200000000004,13.0,2.0,0.0,2.0,7.0,76.0,0.0,0.0,0.0,0.0,26.3,80.97413646916202,3.3431482385923896,157.47321404168017,1,7742,training
 A-1629,O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate,"InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3",QYMMJNLHFKGANY-UHFFFAOYSA-N,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,-4.365622838,0.1201660776499999,2,G3,373.636,5.7691000000000034,81.76150000000004,18.0,4.0,0.0,7.0,7.0,102.0,1.0,0.0,0.0,1.0,35.53,124.9886530478484,2.8510032626884056,444.2965436360365,1,7742,training
-A-1630,zinc bis(dinonylnaphthalenesulphonate),"InChI=1S/2C28H44O3S.Zn/c2*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h2*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;;+2/p-2",COGHWIKGZJHSAG-UHFFFAOYSA-L,CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC,-4.7884242194,0.0348872210429197,3,G5,984.8219999999992,16.657699999999966,270.61039999999923,65.0,6.0,0.0,9.0,34.0,360.0,4.0,0.0,0.0,4.0,114.39999999999998,410.1361737234844,4.3999997584377286e-07,1963.261094451492,1,7742,training
+A-1630,zinc bis(dinonylnaphthalenesulphonate),"InChI=1S/2C28H44O3S.Zn/c2*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h2*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;;+2/p-2",COGHWIKGZJHSAG-UHFFFAOYSA-L,CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC,-4.7884242194,0.0348872210429197,3,G5,984.8219999999992,16.657699999999966,270.61039999999923,65.0,6.0,0.0,9.0,34.0,360.0,4.0,0.0,0.0,4.0,114.39999999999998,410.1361737234844,4.399999758437729e-07,1963.261094451492,1,7742,training
 A-1634,2-methyldecanal,"InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-11(2)10-12/h10-11H,3-9H2,1-2H3",LBICMZLDYMBIGA-UHFFFAOYSA-N,CCCCCCCCC(C)C=O,-4.0270844645,0.24742501085,2,G3,170.296,3.5720000000000027,53.22100000000004,12.0,1.0,0.0,1.0,8.0,72.0,0.0,0.0,0.0,0.0,17.07,76.5501942718394,2.947948425070748,99.17723487531202,1,7742,training
 A-1635,"dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate","InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3",MHKKFFHWMKEBDW-UHFFFAOYSA-N,COC(=O)C1CC(=O)C(C(=O)OC)CC1=O,-4.1541956574,0.0,1,G1,228.2,-0.5032000000000003,50.26000000000002,16.0,6.0,0.0,6.0,2.0,88.0,0.0,1.0,1.0,1.0,86.74000000000001,91.89107776305862,2.783822919621312,311.2184172518226,1,7742,training
-A-1636,2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methyloxirane,"InChI=1S/C15H16O2.C3H5ClO.C3H6O/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;4-1-3-2-5-3;1-3-2-4-3/h3-10,16-17H,1-2H3;3H,1-2H2;3H,2H2,1H3",ZAZDSNWVKSFFLI-UHFFFAOYSA-N,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.ClCC1CO1,-4.3744000378,0.0,1,G1,378.8960000000001,4.452800000000004,104.21560000000004,26.0,4.0,2.0,5.0,3.0,142.0,2.0,2.0,2.0,4.0,65.52,159.89180054541794,2.1779219846567637e-07,611.9153622026989,1,7742,training
+A-1636,2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methyloxirane,"InChI=1S/C15H16O2.C3H5ClO.C3H6O/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;4-1-3-2-5-3;1-3-2-4-3/h3-10,16-17H,1-2H3;3H,1-2H2;3H,2H2,1H3",ZAZDSNWVKSFFLI-UHFFFAOYSA-N,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.ClCC1CO1,-4.3744000378,0.0,1,G1,378.8960000000001,4.452800000000004,104.21560000000004,26.0,4.0,2.0,5.0,3.0,142.0,2.0,2.0,2.0,4.0,65.52,159.89180054541794,2.1779219846567643e-07,611.9153622026989,1,7742,training
 A-1639,"(2R,3R,4S,5R)-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol","InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)",UGQMRVRMYYASKQ-UHFFFAOYSA-N,O=c1nc[nH]c2c1ncn2C1OC(CO)C(O)C1O,-1.2298486435,0.0,1,G1,268.22900000000004,-2.2688999999999995,61.158100000000026,19.0,8.0,4.0,9.0,2.0,102.0,2.0,1.0,1.0,3.0,133.49,105.66779150627382,2.0600493624191287,652.6525847705161,1,7742,training
 A-1640,"2,3,6-trimethylphenol","InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3",QQOMQLYQAXGHSU-UHFFFAOYSA-N,Cc1ccc(C)c(O)c1C,-1.9355008883,0.0231843712999999,2,G3,136.194,2.3174600000000005,42.31780000000001,10.0,1.0,1.0,1.0,0.0,54.0,1.0,0.0,0.0,1.0,20.23,61.32046321488279,3.3421538077705124,224.150333363576,1,7742,training
 A-1643,"1,3-xylene","InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",IVSZLXZYQVIEFR-UHFFFAOYSA-N,Cc1cccc(C)c1,-2.8328690378,0.0751812379635976,6,G5,106.168,2.30344,35.916,8.0,0.0,0.0,0.0,0.0,42.0,1.0,0.0,0.0,1.0,0.0,50.16128734829017,3.077660437970554,159.89811391899892,1,7742,training
@@ -900,7 +900,7 @@ A-1984,dichlorodioctylstannane,"InChI=1S/2C8H17.2ClH.Sn/c2*1-3-5-7-8-6-4-2;;;/h2
 A-1986,dodecanal,"InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3",HFJRKMMYBMWEAD-UHFFFAOYSA-N,CCCCCCCCCCCC=O,-5.0614595476,0.0,1,G1,184.323,4.106200000000003,57.90800000000005,13.0,1.0,0.0,1.0,10.0,78.0,0.0,0.0,0.0,0.0,17.07,82.91513638623603,2.7919988397452453,99.29759899884874,1,7742,training
 A-1991,"2-ethyl-2-methyl-1,3-dihydroperimidine","InChI=1S/C14H16N2/c1-3-14(2)15-11-8-4-6-10-7-5-9-12(16-14)13(10)11/h4-9,15-16H,3H2,1-2H3",QOYINWMUFFDLBI-UHFFFAOYSA-N,CCC1(C)Nc2cccc3cccc(c23)N1,-3.2477605654,0.0,1,G1,212.296,3.8034000000000017,69.88940000000004,16.0,2.0,2.0,2.0,1.0,82.0,2.0,0.0,1.0,3.0,24.06,95.66672932250546,2.275371791387488,504.6766806253728,1,7742,training
 A-1994,2-(2-{2-[(2-ethylhexanoyl)oxy]ethoxy}ethoxy)ethyl 2-ethylhexanoate,"InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3",FRQDZJMEHSJOPU-UHFFFAOYSA-N,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,-5.4201521344,0.0537823202500002,2,G3,402.5720000000002,4.538800000000004,110.16800000000008,28.0,6.0,0.0,6.0,19.0,166.0,0.0,0.0,0.0,0.0,71.06,171.18026054827345,3.5670471683942484,349.22326730711194,1,7742,training
-A-1995,"2-hydroxy-1-{1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,3,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one; 2-hydroxy-1-{3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,1,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one; 2-hydroxy-2-methyl-1-[4-(prop-1-en-2-yl)phenyl]propan-1-one","InChI=1S/2C26H32O4.C13H16O2/c1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)19-13-10-17(14-20(19)23)22(28)25(5,6)30;1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)20-14-17(10-13-19(20)23)22(28)25(5,6)30;1-9(2)10-5-7-11(8-6-10)12(14)13(3,4)15/h2*8-14,29-30H,15H2,1-7H3;5-8,15H,1H2,2-4H3",UKDKXXBYNYCFSX-UHFFFAOYSA-N,C=C(C)c1ccc(C(=O)C(C)(C)O)cc1.CC(C)(O)C(=O)c1ccc(C2(C)CC(C)(C)c3cc(C(=O)C(C)(C)O)ccc32)cc1.CC(C)(O)C(=O)c1ccc(C2(C)CC(C)(C)c3ccc(C(=O)C(C)(C)O)cc32)cc1,-5.8273288792,0.1476388333999998,2,G3,1021.3449999999998,11.835499999999987,298.2534999999999,75.0,10.0,5.0,10.0,13.0,400.0,5.0,0.0,2.0,7.0,186.5,444.5219301766488,2.2017592036490603e-07,3007.615867390725,1,7742,training
+A-1995,"2-hydroxy-1-{1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,3,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one; 2-hydroxy-1-{3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,1,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one; 2-hydroxy-2-methyl-1-[4-(prop-1-en-2-yl)phenyl]propan-1-one","InChI=1S/2C26H32O4.C13H16O2/c1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)19-13-10-17(14-20(19)23)22(28)25(5,6)30;1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)20-14-17(10-13-19(20)23)22(28)25(5,6)30;1-9(2)10-5-7-11(8-6-10)12(14)13(3,4)15/h2*8-14,29-30H,15H2,1-7H3;5-8,15H,1H2,2-4H3",UKDKXXBYNYCFSX-UHFFFAOYSA-N,C=C(C)c1ccc(C(=O)C(C)(C)O)cc1.CC(C)(O)C(=O)c1ccc(C2(C)CC(C)(C)c3cc(C(=O)C(C)(C)O)ccc32)cc1.CC(C)(O)C(=O)c1ccc(C2(C)CC(C)(C)c3ccc(C(=O)C(C)(C)O)cc32)cc1,-5.8273288792,0.1476388333999998,2,G3,1021.3449999999998,11.835499999999987,298.2534999999999,75.0,10.0,5.0,10.0,13.0,400.0,5.0,0.0,2.0,7.0,186.5,444.5219301766488,2.2017592036490606e-07,3007.615867390725,1,7742,training
 A-1997,"2-(1-amino-9,10-dioxo-9,10-dihydroanthracen-2-yl)-5H,10H-anthra[2,3-d][1,3]oxazole-5,10-dione","InChI=1S/C29H14N2O5/c30-24-18(10-9-17-23(24)28(35)16-8-4-3-7-15(16)25(17)32)29-31-21-11-19-20(12-22(21)36-29)27(34)14-6-2-1-5-13(14)26(19)33/h1-12H,30H2",RHEVAQGXLUQWBM-UHFFFAOYSA-N,Nc1c(-c2nc3cc4c(cc3o2)C(=O)c2ccccc2C4=O)ccc2c1C(=O)c1ccccc1C2=O,-5.4964129822,0.0,1,G1,470.4400000000002,4.627800000000002,130.4714,36.0,7.0,1.0,7.0,1.0,170.0,5.0,0.0,2.0,7.0,120.33,202.7324127621633,1.3854767929175256,1806.7098851437424,1,7742,training
 A-1998,N-(4-ethoxyphenyl)-3-hydroxy-2-naphthamide,"InChI=1S/C19H17NO3/c1-2-23-16-9-7-15(8-10-16)20-19(22)17-11-13-5-3-4-6-14(13)12-18(17)21/h3-12,21H,2H2,1H3,(H,20,22)",FYJKEJZGNQVNLC-UHFFFAOYSA-N,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,-5.311540545400001,0.0,1,G1,307.34900000000005,4.196400000000002,91.17700000000004,23.0,3.0,2.0,4.0,4.0,116.0,3.0,0.0,0.0,3.0,58.56,133.88415146584074,1.835591438638756,840.8625818400062,1,7742,training
 A-1999,"N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-2-naphthamide","InChI=1S/C19H16ClNO4/c1-24-17-10-18(25-2)15(9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)",XDWATWCCUTYUDE-UHFFFAOYSA-N,COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1Cl,-5.3775405806,0.0,1,G1,357.793,4.468300000000003,98.12200000000004,25.0,4.0,2.0,6.0,4.0,128.0,3.0,0.0,0.0,3.0,67.79,149.3009629222293,1.9742074356788424,955.5521119106772,1,7742,training
@@ -977,7 +977,7 @@ A-2162,aluminium(3+) ion tris(N-nitroso-N-oxidoaniline),InChI=1S/3C6H5N2O2.Al/c3
 A-2167,"N,N-diethyl-4-[(E)-2-phenyldiazen-1-yl]aniline","InChI=1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3",SJJISKLXUJVZOA-UHFFFAOYSA-N,CCN(CC)c1ccc(N=Nc2ccccc2)cc1,-5.9821152675,0.0,1,G1,253.349,4.948200000000004,80.62100000000004,19.0,3.0,0.0,3.0,5.0,98.0,2.0,0.0,0.0,2.0,27.96,114.1548772978399,2.086339079358203,513.4501262125178,1,7742,training
 A-2169,"2-ethyl-9,10-dihydroanthracene-9,10-dione","InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3",SJEBAWHUJDUKQK-UHFFFAOYSA-N,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,-5.9842424969,0.0,1,G1,236.27,3.0244000000000018,69.12700000000002,18.0,2.0,0.0,2.0,1.0,88.0,2.0,0.0,1.0,3.0,34.14,105.26547882970574,2.2684291257338125,668.5472200566021,1,7742,training
 A-2172,(4-methyl-4-phenylpent-1-en-2-yl)benzene,"InChI=1S/C18H20/c1-15(16-10-6-4-7-11-16)14-18(2,3)17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3",ZOKCNEIWFQCSCM-UHFFFAOYSA-N,C=C(CC(C)(C)c1ccccc1)c1ccccc1,-6.0118424704,0.0,1,G1,236.35800000000003,5.067700000000004,79.56100000000005,18.0,0.0,0.0,0.0,4.0,92.0,2.0,0.0,0.0,2.0,0.0,109.9885469797564,2.1651245395776497,506.2492784614167,1,7742,training
-A-2175,(2R)-2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate (2S)-2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate,"InChI=1S/2C18H26O3/c2*1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h2*8-13,15H,4-7,14H2,1-3H3/b2*13-10+/t2*15-/m10/s1",AKRXZXNNMQZCSA-IVGCKTBMSA-N,CCCC[C@@H](CC)COC(=O)/C=C/c1ccc(OC)cc1.CCCC[C@H](CC)COC(=O)/C=C/c1ccc(OC)cc1,-6.4216084134,0.3648194120499997,2,G3,580.8060000000004,8.936000000000005,172.5859999999995,42.0,6.0,0.0,6.0,18.0,232.0,2.0,0.0,0.0,2.0,71.06,253.65095827835532,4.199999808428581e-07,954.0631804451048,1,7742,training
+A-2175,(2R)-2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate (2S)-2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate,"InChI=1S/2C18H26O3/c2*1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h2*8-13,15H,4-7,14H2,1-3H3/b2*13-10+/t2*15-/m10/s1",AKRXZXNNMQZCSA-IVGCKTBMSA-N,CCCC[C@@H](CC)COC(=O)/C=C/c1ccc(OC)cc1.CCCC[C@H](CC)COC(=O)/C=C/c1ccc(OC)cc1,-6.4216084134,0.3648194120499997,2,G3,580.8060000000004,8.936000000000005,172.5859999999995,42.0,6.0,0.0,6.0,18.0,232.0,2.0,0.0,0.0,2.0,71.06,253.6509582783553,4.199999808428581e-07,954.0631804451048,1,7742,training
 A-2176,"1,4-dimethyl 2-[(E)-2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl]benzene-1,4-dicarboxylate","InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-12-5-7-14-16(9-12)24-21(31)23-14)26-25-15-8-11(19(29)32-2)4-6-13(15)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)",KEZJTZQNDCLRDB-UHFFFAOYSA-N,COC(=O)c1ccc(C(=O)OC)c(N=NC(C(C)=O)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,-6.3140693713,0.0,1,G1,453.4110000000002,2.1093999999999995,115.65510000000002,33.0,9.0,3.0,12.0,7.0,170.0,3.0,0.0,0.0,3.0,172.14,185.5498481617596,1.8983317460140268,1338.267208249254,1,7742,training
 A-2177,2-decyloxirane,"InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-12-11-13-12/h12H,2-11H2,1H3",MPGABYXKKCLIRW-UHFFFAOYSA-N,CCCCCCCCCCC1CO1,-5.923156849500001,0.0,1,G1,184.323,3.916000000000003,56.967000000000056,13.0,1.0,0.0,1.0,9.0,78.0,0.0,1.0,1.0,1.0,12.53,82.86132836216991,1.6344124392929746,107.69210414479322,1,7742,training
 A-2178,2-dodecyloxirane,"InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-14/h14H,2-13H2,1H3",IOHJQSFEAYDZGF-UHFFFAOYSA-N,CCCCCCCCCCCCC1CO1,-5.9846848009,0.3217263382499999,2,G3,212.37699999999995,4.696200000000004,66.20100000000006,15.0,1.0,0.0,1.0,11.0,90.0,0.0,1.0,1.0,1.0,12.53,95.59121259096314,1.6182570532012817,129.30039002532132,1,7742,training
@@ -1134,7 +1134,7 @@ A-2516,hydroxyzincio 2-methylprop-2-enoate,"InChI=1S/C4H6O2.H2O.Zn/c1-3(2)4(5)6;
 A-2517,"propane-1,2-diyl bisoctadec-9-enoate","InChI=1S/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18-,21-19-",UMHYVXGZRGOICM-AUYXYSRISA-N,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=C\CCCCCCCC,-4.7817560925,0.0,1,G1,605.001,12.53629999999998,185.4169999999994,43.0,4.0,0.0,4.0,33.0,252.0,0.0,0.0,0.0,0.0,52.6,267.77797996963346,3.464262333315768,653.6224491870141,1,7742,training
 A-2519,"4',4'''-azobis[N-(9,10-dihydro-9,10-dioxo-1-anthryl)[1,1'-biphenyl]-4-carboxamide]","InChI=1S/C54H32N4O6/c59-49-39-7-1-3-9-41(39)51(61)47-43(49)11-5-13-45(47)55-53(63)35-19-15-31(16-20-35)33-23-27-37(28-24-33)57-58-38-29-25-34(26-30-38)32-17-21-36(22-18-32)54(64)56-46-14-6-12-44-48(46)52(62)42-10-4-2-8-40(42)50(44)60/h1-30H,(H,55,63)(H,56,64)",AJDUTMFFZHIJEM-UHFFFAOYSA-N,O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(-c2ccc(N=Nc3ccc(-c4ccc(C(=O)Nc5cccc6c5C(=O)c5ccccc5C6=O)cc4)cc3)cc2)cc1,-5.716458279299999,0.0,1,G1,832.872,11.491399999999986,243.33639999999943,64.0,8.0,2.0,10.0,8.0,304.0,8.0,0.0,2.0,10.0,151.2,365.5246877532341,0.7572961158188443,3077.4584550356085,1,7742,training
 A-2521,Violanthrone,InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H,YKSGNOMLAIJTLT-UHFFFAOYSA-N,O=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1ccccc1-5,-5.5133127462,0.0,1,G1,456.5000000000003,7.946000000000002,152.58799999999982,36.0,2.0,0.0,2.0,0.0,164.0,9.0,0.0,0.0,9.0,34.14,203.16581333373725,1.6310913427614953,2308.747813327462,1,7742,training
-A-2525,Vat green 1,"InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3",JXUKQCUPTNLTCS-UHFFFAOYSA-N,COc1cc2c3c(ccc4c5ccc6c7c(cc(OC)c(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2,-5.5991706951,0.0,1,G1,516.5520000000004,7.963200000000003,165.69199999999978,40.0,4.0,0.0,4.0,2.0,188.0,9.0,0.0,0.0,9.0,52.60000000000001,226.12278802154412,1.687231167684254,2468.341965847748,1,7742,training
+A-2525,Vat green 1,"InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3",JXUKQCUPTNLTCS-UHFFFAOYSA-N,COc1cc2c3c(ccc4c5ccc6c7c(cc(OC)c(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2,-5.5991706951,0.0,1,G1,516.5520000000004,7.963200000000003,165.69199999999978,40.0,4.0,0.0,4.0,2.0,188.0,9.0,0.0,0.0,9.0,52.60000000000001,226.12278802154407,1.687231167684254,2468.341965847748,1,7742,training
 A-2526,"Alcohols, C12-15-branched and linear","InChI=1S/C12H26O/c1-3-5-6-9-12(8-4-2)10-7-11-13/h12-13H,3-11H2,1-2H3/t12-/m0/s1",YJIYBYOWBOONOU-LBPRGKRZSA-N,CCCCC[C@H](CCC)CCCO,-5.1563604082,0.1054266826500001,2,G3,186.339,3.7555000000000014,58.85980000000006,13.0,1.0,1.0,1.0,9.0,80.0,0.0,0.0,0.0,0.0,20.23,83.54784803838827,3.411278509533132,91.12526634448808,1,7742,training
 A-2528,"1,1-bis(tert-butylperoxy)cyclohexane","InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3",HSLFISVKRDQEBY-UHFFFAOYSA-N,CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1,-5.386213837300001,0.0146918888499998,2,G3,260.3739999999999,4.140200000000004,69.66200000000006,18.0,4.0,0.0,4.0,4.0,108.0,0.0,1.0,1.0,1.0,36.92,110.79043891096036,2.5743031500553983,223.50005622532865,1,7742,training
 A-2535,(2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid,"InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1",YUVKUEAFAVKILW-SECBINFHSA-N,C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O,-2.6227956692,0.5134917448499999,2,G2,327.25800000000004,3.744600000000002,73.48080000000002,23.0,4.0,1.0,8.0,5.0,122.0,2.0,0.0,0.0,2.0,68.65,128.84736628412617,2.019464302385253,668.6164989580775,1,7742,training
@@ -1637,11 +1637,11 @@ A-3506,5-oxo-DL-proline,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)
 A-3508,butyraldehyde,"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",ZTQSAGDEMFDKMZ-UHFFFAOYSA-N,CCCC=O,-0.1590074228,0.0761537113999999,2,G3,72.107,0.9854,20.972,5.0,1.0,0.0,1.0,2.0,30.0,0.0,0.0,0.0,0.0,17.07,31.99559947106314,2.4017152226171965,24.82892142331044,1,7742,training
 A-3514,phenyl acetate,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",IPBVNPXQWQGGJP-UHFFFAOYSA-N,CC(=O)Oc1ccccc1,-1.3735951622999998,0.0,1,G1,136.14999999999998,1.6119,37.75100000000001,10.0,2.0,0.0,2.0,1.0,52.0,1.0,0.0,0.0,1.0,26.3,59.43635467784082,2.6742416022951265,215.9590174505521,1,7742,training
 A-3515,chloroethane,"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",HRYZWHHZPQKTII-UHFFFAOYSA-N,CCCl,-1.0507488092,0.0,1,G1,64.515,1.2451,16.394000000000002,3.0,0.0,0.0,1.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,25.40745936910784,1.6329931618554523,2.754887502163468,1,7742,training
-A-3517,"trisodium 4-amino-5-hydroxy-3-[(E)-2-{4-[(E)-2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl]phenyl}diazen-1-yl]-6-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C36H28N8O12S3.3Na/c1-19(45)32(36(47)38-21-7-3-2-4-8-21)42-39-22-11-13-23(14-12-22)40-43-33-28(58(51,52)53)17-20-18-29(59(54,55)56)34(35(46)30(20)31(33)37)44-41-26-15-16-27(57(48,49)50)25-10-6-5-9-24(25)26;;;/h2-18,32,41H,37H2,1H3,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b42-39?,43-40?,44-34+;;;",ZZXARQYSWIVLGM-ICCBSFAUSA-K,CC(=O)C(N=Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3c(c2N)C(=O)/C(=N/Nc2ccc(S(=O)(=O)[O-])c4ccccc24)C(S(=O)(=O)[O-])=C3)cc1)C(=O)Nc1ccccc1,-2.2180283184,0.0,1,G1,926.8110000000004,-4.111899999999993,208.46589999999972,62.0,19.0,3.0,26.0,12.0,302.0,5.0,0.0,1.0,6.0,334.6899999999999,419.3177554565746,3.41332811498617e-06,3061.438267684391,1,7742,training
+A-3517,"trisodium 4-amino-5-hydroxy-3-[(E)-2-{4-[(E)-2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl]phenyl}diazen-1-yl]-6-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate","InChI=1S/C36H28N8O12S3.3Na/c1-19(45)32(36(47)38-21-7-3-2-4-8-21)42-39-22-11-13-23(14-12-22)40-43-33-28(58(51,52)53)17-20-18-29(59(54,55)56)34(35(46)30(20)31(33)37)44-41-26-15-16-27(57(48,49)50)25-10-6-5-9-24(25)26;;;/h2-18,32,41H,37H2,1H3,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b42-39?,43-40?,44-34+;;;",ZZXARQYSWIVLGM-ICCBSFAUSA-K,CC(=O)C(N=Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3c(c2N)C(=O)/C(=N/Nc2ccc(S(=O)(=O)[O-])c4ccccc24)C(S(=O)(=O)[O-])=C3)cc1)C(=O)Nc1ccccc1,-2.2180283184,0.0,1,G1,926.8110000000004,-4.111899999999993,208.4658999999997,62.0,19.0,3.0,26.0,12.0,302.0,5.0,0.0,1.0,6.0,334.6899999999999,419.3177554565746,3.41332811498617e-06,3061.438267684391,1,7742,training
 A-3518,"2,4-dimethylaniline","InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",CZZZABOKJQXEBO-UHFFFAOYSA-N,Cc1ccc(N)c(C)c1,-1.3352536727,0.0,1,G1,121.183,1.88564,40.32840000000001,9.0,1.0,1.0,1.0,0.0,48.0,1.0,0.0,0.0,1.0,26.02,55.501178045302886,3.171678030440916,215.80766205433727,1,7742,training
 A-3519,2-chloroaniline,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",AKCRQHGQIJBRMN-UHFFFAOYSA-N,Nc1ccccc1Cl,-1.3575741458,0.1164180675190559,4,G5,127.574,1.9222,35.86440000000001,8.0,1.0,1.0,2.0,0.0,42.0,1.0,0.0,0.0,1.0,26.02,53.07456004339135,3.134861511345448,164.63833891467198,1,7742,training
 A-3521,phenyl diamidophosphate,"InChI=1S/C6H9N2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H4,7,8,9)",AYRRNFHDJUXLEQ-UHFFFAOYSA-N,NP(N)(=O)Oc1ccccc1,-1.4876534031,0.0,1,G1,172.124,1.0909000000000002,43.05130000000001,11.0,2.0,2.0,5.0,2.0,60.0,1.0,0.0,0.0,1.0,78.34,64.71341865276594,2.736661467071344,269.17058906924865,1,7742,training
-A-3523,"sodium 2-{[4-(cyclohexylamino)-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino}-5-ethoxybenzene-1-sulfonate","InChI=1S/C28H28N2O6S.Na/c1-2-36-22-13-8-11-18-24(22)28(32)26-20(29-17-9-4-3-5-10-17)15-16-21(25(26)27(18)31)30-19-12-6-7-14-23(19)37(33,34)35;/h6-8,11-17,29-30H,2-5,9-10H2,1H3,(H,33,34,35);/q;+1/p-1",OOGKHVOWEZVKKU-UHFFFAOYSA-M,CCOc1cccc2c1C(=O)c1c(NC3CCCCC3)ccc(Nc3ccccc3S(=O)(=O)[O-])c1C2=O,-1.9878367861,0.0,1,G1,542.5890000000003,2.257,139.1015999999999,38.0,8.0,2.0,10.0,7.0,192.0,3.0,1.0,2.0,5.0,124.63,243.76169979809572,3.361994102434189e-06,1499.1737656016358,1,7742,training
+A-3523,"sodium 2-{[4-(cyclohexylamino)-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino}-5-ethoxybenzene-1-sulfonate","InChI=1S/C28H28N2O6S.Na/c1-2-36-22-13-8-11-18-24(22)28(32)26-20(29-17-9-4-3-5-10-17)15-16-21(25(26)27(18)31)30-19-12-6-7-14-23(19)37(33,34)35;/h6-8,11-17,29-30H,2-5,9-10H2,1H3,(H,33,34,35);/q;+1/p-1",OOGKHVOWEZVKKU-UHFFFAOYSA-M,CCOc1cccc2c1C(=O)c1c(NC3CCCCC3)ccc(Nc3ccccc3S(=O)(=O)[O-])c1C2=O,-1.9878367861,0.0,1,G1,542.5890000000003,2.257,139.1015999999999,38.0,8.0,2.0,10.0,7.0,192.0,3.0,1.0,2.0,5.0,124.63,243.7616997980957,3.361994102434189e-06,1499.1737656016358,1,7742,training
 A-3527,6-pent-3-en-1-yltetrahydro-2H-pyran-2-one,"InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h2-3,9H,4-8H2,1H3/b3-2+",NBCMACYORPIYNY-NSCUHMNNSA-N,C/C=C/CCC1CCCC(=O)O1,-1.4887262913,0.0146101022499999,2,G3,168.236,2.438400000000001,47.779000000000025,12.0,2.0,0.0,2.0,3.0,68.0,0.0,1.0,1.0,1.0,26.3,73.60336320123618,2.179877272903438,172.67739285527475,1,7742,training
 A-3530,2-hydroxy-3-phenoxypropyl prop-2-enoate,"InChI=1S/C12H14O4/c1-2-8-15-12(14)11(13)9-16-10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3/b11-9-",FOKZHJCFBNVOAV-LUAWRHEFSA-N,CCCOC(=O)/C(O)=C/Oc1ccccc1,-1.6225463588,0.0,1,G1,222.24,2.418,59.03180000000003,16.0,4.0,1.0,4.0,5.0,86.0,1.0,0.0,0.0,1.0,55.760000000000005,94.11429908494593,2.4762076204837555,356.54132668856164,1,7742,training
 A-3532,"2,6-diamino-1,4-dihydropyrimidin-4-one","InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",SWELIMKTDYHAOY-UHFFFAOYSA-N,Nc1cc(=O)nc(N)[nH]1,-1.378146596,0.0,1,G1,126.119,-1.0657000000000003,33.6825,9.0,4.0,3.0,5.0,0.0,48.0,1.0,0.0,0.0,1.0,97.79,50.71200257545919,3.332334626732985,242.2652997875347,1,7742,training
@@ -1889,7 +1889,7 @@ A-4116,2-phenylethan-1-ol,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",W
 A-4119,ethenyl acetate,"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",XTXRWKRVRITETP-UHFFFAOYSA-N,C=COC(C)=O,-0.6339227122,0.0,1,G1,86.09,0.693,21.96299999999999,6.0,2.0,0.0,2.0,1.0,34.0,0.0,0.0,0.0,0.0,26.3,36.41954166838576,3.046489080910934,65.94833690207419,1,7742,training
 A-4123,salicylonitrile,"InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H",CHZCERSEMVWNHL-UHFFFAOYSA-N,N#Cc1ccccc1O,-0.7749656265,0.0954082422872603,3,G5,119.123,1.26388,32.8218,9.0,2.0,1.0,2.0,0.0,44.0,1.0,0.0,0.0,1.0,44.02,52.9831586675583,3.199326438626795,249.3382179862608,1,7742,training
 A-4124,"sodium 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate","InChI=1S/C14H8BrNO5S.Na/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18;/h1-5H,16H2,(H,19,20,21);/q;+1/p-1",TXMRAEGWZZVGIH-UHFFFAOYSA-M,Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O,-1.3055373023,0.0,1,G1,404.1730000000002,-1.2851999999999997,79.8246,23.0,6.0,1.0,9.0,1.0,112.0,2.0,0.0,1.0,3.0,117.36,161.78506853631924,1.919998833867396e-06,971.3731866889484,1,7742,training
-A-4126,"2-benzofuran-1,3-dione; 2-(2-hydroxyethoxy)ethanol","InChI=1S/C8H4O3.C4H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;5-1-3-7-4-2-6/h1-4H;5-6H,1-4H2",ZLBFMYQIKPWYBC-UHFFFAOYSA-N,O=C1OC(=O)c2ccccc21.OCCOCCO,-1.4052404634,0.0,1,G1,254.238,-0.0152000000000001,61.17860000000004,18.0,6.0,2.0,6.0,4.0,98.0,1.0,0.0,1.0,2.0,93.06,103.75965796936994,2.0337661869874366e-07,377.7835918076663,1,7742,training
+A-4126,"2-benzofuran-1,3-dione; 2-(2-hydroxyethoxy)ethanol","InChI=1S/C8H4O3.C4H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;5-1-3-7-4-2-6/h1-4H;5-6H,1-4H2",ZLBFMYQIKPWYBC-UHFFFAOYSA-N,O=C1OC(=O)c2ccccc21.OCCOCCO,-1.4052404634,0.0,1,G1,254.238,-0.0152000000000001,61.17860000000004,18.0,6.0,2.0,6.0,4.0,98.0,1.0,0.0,1.0,2.0,93.06,103.75965796936994,2.033766186987437e-07,377.7835918076663,1,7742,training
 A-4127,"disodium (4Z)-3-hydroxy-4-[2-(2-hydroxy-3,5-dinitrophenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one 4-nitroaniline 3-aminobenzene-1-sulfonate 5-amino-2-(phenylamino)benzene-1-sulfonate iron","InChI=1S/C12H8N4O7.C12H12N2O3S.C6H6N2O2.C6H7NO3S.Fe.2Na/c17-7-1-2-8(11(18)5-7)13-14-9-3-6(15(20)21)4-10(12(9)19)16(22)23;13-9-6-7-11(12(8-9)18(15,16)17)14-10-4-2-1-3-5-10;7-5-1-3-6(4-2-5)8(9)10;7-5-2-1-3-6(4-5)11(8,9)10;;;/h1-5,14,18-19H;1-8,14H,13H2,(H,15,16,17);1-4H,7H2;1-4H,7H2,(H,8,9,10);;;/q;;;;;2*+1/p-2/b13-8-;;;;;;",GPGKAHBGRXSZGY-DULHVBCPSA-L,Nc1ccc(Nc2ccccc2)c(S(=O)(=O)[O-])c1.Nc1ccc([N+](=O)[O-])cc1.Nc1cccc(S(=O)(=O)[O-])c1.O=C1C=C/C(=N/Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C(O)=C1.[Fe],-2.5268154232,0.0,1,G1,995.6510000000002,-1.1707999999999907,222.20079999999984,65.0,21.0,7.0,29.0,9.0,332.0,5.0,0.0,1.0,6.0,415.83,422.855352146833,8.71171685968068e-07,2822.706749428763,1,7742,training
 A-4128,benzoic acid,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",WPYMKLBDIGXBTP-UHFFFAOYSA-N,O=C(O)c1ccccc1,-1.619929844,0.0452226064107283,3,G5,122.12299999999996,1.3848,33.4013,9.0,1.0,1.0,2.0,1.0,46.0,1.0,0.0,0.0,1.0,37.3,52.75210108613335,2.981454614041131,203.415952604261,1,7742,training
 A-4132,benzyl formate,"InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2",UYWQUFXKFGHYNT-UHFFFAOYSA-N,O=COCc1ccccc1,-1.6731198028999998,0.0,1,G1,136.14999999999998,1.3596,37.295000000000016,10.0,2.0,0.0,2.0,3.0,52.0,1.0,0.0,0.0,1.0,26.3,59.43635467784082,2.4987708532837547,193.6723816963364,1,7742,training
@@ -2239,7 +2239,7 @@ A-4870,"1,1'-[methylenebis(oxy)]dibutane","InChI=1S/C9H20O2/c1-3-5-7-10-9-11-8-6
 A-4873,hexadecyltrimethylazanium chloride,"InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1",WOWHHFRSBJGXCM-UHFFFAOYSA-M,CCCCCCCCCCCCCCCC[N+](C)(C)C,-3.1249455224,0.0,1,G1,320.005,3.1779,93.21140000000008,21.0,0.0,0.0,2.0,15.0,130.0,0.0,0.0,0.0,0.0,0.0,141.43110749631668,0.0,186.4955998753068,1,7742,training
 A-4876,Neomenthol,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10?/m1/s1",NOOLISFMXDJSKH-MGRQHWMJSA-N,CC(C)[C@H]1CC[C@@H](C)CC1O,-2.8302608531,0.0,1,G1,156.269,2.439500000000001,47.34980000000002,11.0,1.0,1.0,1.0,1.0,66.0,0.0,1.0,1.0,1.0,20.23,69.8121326560658,2.437159260034696,120.0411847243922,1,7742,training
 A-4884,"3,3-dimethylbut-1-yne","InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3",PPWNCLVNXGCGAF-UHFFFAOYSA-N,C#CC(C)(C)C,-2.6135564252,0.0,1,G1,82.14599999999999,1.6657,28.287999999999982,6.0,0.0,0.0,0.0,0.0,34.0,0.0,0.0,0.0,0.0,0.0,39.56318699167187,3.552734354515761,67.01955000865388,1,7742,training
-A-4885,"N,N-dimethyl-N-tetradecyltetradecan-1-aminium chloride","InChI=1S/C30H64N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1",RSHHCURRBLAGFA-UHFFFAOYSA-M,CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC,-3.3750249603,0.0,1,G1,474.3020000000005,7.469000000000007,143.99839999999992,32.0,0.0,0.0,2.0,26.0,196.0,0.0,0.0,0.0,0.0,0.0,211.44547075467932,0.0,298.79328213174443,1,7742,training
+A-4885,"N,N-dimethyl-N-tetradecyltetradecan-1-aminium chloride","InChI=1S/C30H64N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1",RSHHCURRBLAGFA-UHFFFAOYSA-M,CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC,-3.3750249603,0.0,1,G1,474.3020000000005,7.469000000000007,143.99839999999992,32.0,0.0,0.0,2.0,26.0,196.0,0.0,0.0,0.0,0.0,0.0,211.4454707546793,0.0,298.79328213174443,1,7742,training
 A-4889,2-phenoxyethyl 2-methylpropanoate,"InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3",MJTPMXWJHPOWGH-UHFFFAOYSA-N,CC(C)C(=O)OCCOc1ccccc1,-3.0263435366,0.0,1,G1,208.257,2.2646000000000006,57.73400000000004,15.0,3.0,0.0,3.0,5.0,82.0,1.0,0.0,0.0,1.0,35.53,90.00966836493414,2.150620830677373,292.9953583850857,1,7742,training
 A-4894,2-hydroxy-4-methylbenzamide,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(9)11)7(10)4-5/h2-4,10H,1H3,(H2,9,11)",OLEJYVBTZPUQDX-UHFFFAOYSA-N,Cc1ccc(C(N)=O)c(O)c1,-2.9170001587,0.0,1,G1,151.16500000000002,0.79952,41.36170000000001,11.0,2.0,2.0,3.0,1.0,58.0,1.0,0.0,0.0,1.0,63.32000000000001,64.45693389754267,3.1960696621259195,294.1435742307893,1,7742,training
 A-4896,"6-chloro-2,3-dihydro-1H-indol-2-one","InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)",CENVPIZOTHULGJ-UHFFFAOYSA-N,O=C1Cc2ccc(Cl)cc2N1,-2.9689885527,0.0,1,G1,167.595,1.8346,43.78570000000001,11.0,1.0,1.0,3.0,0.0,56.0,1.0,0.0,1.0,2.0,29.1,69.17010670529443,2.506684146048105,321.868138753129,1,7742,training
@@ -2333,7 +2333,7 @@ A-5093,tetrairon tris(pyrophosphate),"InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,
 A-5094,dibutylbis(dodecylsulfanyl)stannane,"InChI=1S/2C12H26S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-4-2;/h2*13H,2-12H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2",FFGHLLOLFQHABK-UHFFFAOYSA-L,CCCCCCCCCCCCS[Sn](CCCC)(CCCC)SCCCCCCCCCCCC,-6.295424349,0.0,1,G1,635.7409999999999,13.336999999999977,173.78799999999953,35.0,2.0,0.0,3.0,30.0,212.0,0.0,0.0,0.0,0.0,0.0,233.82257661650388,4.104982757907561,351.7595056969203,1,7742,training
 A-5095,"1,10-didocosyl decanedioate","InChI=1S/C54H106O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47-51-57-53(55)49-45-41-37-38-42-46-50-54(56)58-52-48-44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3",PRNNATBNXILRSR-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC,-6.405660228,0.0,1,G1,819.4379999999991,18.83739999999998,254.88199999999864,58.0,4.0,0.0,4.0,51.0,346.0,0.0,0.0,0.0,0.0,52.60000000000001,364.6313177499508,3.222767427949329,716.9989726005717,1,7742,training
 A-5097,"N,N-dibutyl({[(dibutylcarbamothioyl)sulfanyl]methyl}sulfanyl)carbothioamide","InChI=1S/C19H38N2S4/c1-5-9-13-20(14-10-6-2)18(22)24-17-25-19(23)21(15-11-7-3)16-12-8-4/h5-17H2,1-4H3",LMODBLQHQHXPEI-UHFFFAOYSA-N,CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC,-6.2405235691,0.0,1,G1,422.7950000000003,6.784500000000008,128.02300000000008,25.0,4.0,0.0,6.0,14.0,148.0,0.0,0.0,0.0,0.0,6.48,175.7916569725155,4.308655951425966,302.3157938665979,1,7742,training
-A-5100,"ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylate","InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3",RQNAOIQEGPVYTC-UHFFFAOYSA-N,CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc([N+](=O)[O-])cc1)C2=O,-6.6187193264,0.0,1,G1,436.42400000000026,3.168700000000002,114.54940000000003,32.0,8.0,0.0,10.0,6.0,164.0,3.0,0.0,1.0,4.0,116.79999999999998,182.66453268763732,1.7900501661502548,1184.3801531008792,1,7742,training
+A-5100,"ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylate","InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3",RQNAOIQEGPVYTC-UHFFFAOYSA-N,CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc([N+](=O)[O-])cc1)C2=O,-6.6187193264,0.0,1,G1,436.42400000000026,3.168700000000002,114.54940000000003,32.0,8.0,0.0,10.0,6.0,164.0,3.0,0.0,1.0,4.0,116.79999999999998,182.6645326876373,1.7900501661502548,1184.3801531008792,1,7742,training
 A-5101,dimethyl[3-(octadecyloxy)propyl]amine,"InChI=1S/C23H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(2)3/h4-23H2,1-3H3",BHQZSXXOSYWJSZ-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCOCCCN(C)C,-6.852054029800001,0.0,1,G1,355.65100000000007,7.216200000000008,113.5360000000001,25.0,2.0,0.0,2.0,21.0,152.0,0.0,0.0,0.0,0.0,12.47,159.64135644426526,2.96116322458486,230.13267978967235,1,7742,training
 A-5104,2-(2-hydroxybenzoyl)-5-methoxyphenol,"InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3",MEZZCSHVIGVWFI-UHFFFAOYSA-N,COc1ccc(C(=O)c2ccccc2O)c(O)c1,-7.2738841077,0.0,1,G1,244.246,2.337400000000001,66.19810000000003,18.0,4.0,2.0,4.0,3.0,92.0,2.0,0.0,0.0,2.0,66.76,104.08191638829688,2.437975300422153,590.0979048590729,1,7742,training
 A-5106,2-oxo-N-[4-({4-[(2-oxoazepane-1-carbonyl)amino]phenyl}methyl)phenyl]azepane-1-carboxamide,"InChI=1S/C27H32N4O4/c32-24-7-3-1-5-17-30(24)26(34)28-22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29-27(35)31-18-6-2-4-8-25(31)33/h9-16H,1-8,17-19H2,(H,28,34)(H,29,35)",CFDIRYSIEKJPRZ-UHFFFAOYSA-N,O=C1CCCCCN1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3CCCCCC3=O)cc2)cc1,-7.763261261599999,0.0,1,G1,476.57700000000034,5.146400000000004,134.08939999999996,35.0,4.0,2.0,8.0,4.0,184.0,2.0,2.0,2.0,4.0,98.82,205.21644684224952,1.2970857468393606,980.093770114972,1,7742,training
@@ -2347,7 +2347,7 @@ A-5118,"2-amino-2-(hydroxymethyl)propane-1,3-diol","InChI=1S/C4H11NO3/c5-4(1-6,2
 A-5122,tris(2-hydroxyethyl)methylammonium methyl sulphate,"InChI=1S/C7H18NO3.CH4O4S/c1-8(2-5-9,3-6-10)4-7-11;1-5-6(2,3)4/h9-11H,2-7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1",WLTHPEHYBIKNHR-UHFFFAOYSA-M,COS(=O)(=O)[O-].C[N+](CCO)(CCO)CCO,0.3926664196,0.0,1,G1,275.323,-2.4970999999999965,58.749000000000045,17.0,7.0,3.0,9.0,7.0,106.0,0.0,0.0,0.0,0.0,127.12000000000002,101.60336851112731,0.0,250.0277094734245,1,7742,training
 A-5124,disodium 2-hexadecyl-3-(2-sulfonatophenoxy)benzenesulfonate,"InChI=1S/C28H42O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-25(21-18-23-27(24)36(29,30)31)35-26-20-16-17-22-28(26)37(32,33)34;;/h16-18,20-23H,2-15,19H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2",DWBRKIMUGXLNBO-UHFFFAOYSA-L,CCCCCCCCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)[O-])cccc1S(=O)(=O)[O-],0.2227653537,0.0,1,G1,598.7350000000002,1.3189000000000013,142.90039999999988,39.0,7.0,0.0,11.0,19.0,208.0,2.0,0.0,0.0,2.0,123.63,279.5251876509187,7.219990163714368e-06,1170.1840906561245,1,7742,training
 A-5125,diammonium 2-[(carboxylatomethyl)disulfanyl]acetate,"InChI=1S/C4H6O4S2.2H3N/c5-3(6)1-9-10-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);2*1H3",RZOXALOSBVDYRY-UHFFFAOYSA-N,O=C([O-])CSSCC(=O)[O-],0.4596030518,0.0,1,G1,216.284,-1.3800000000000008,46.89959999999999,12.0,6.0,2.0,8.0,5.0,74.0,0.0,0.0,0.0,0.0,153.26,77.66327194047231,-4.049999451000077e-07,127.01955000865388,1,7742,training
-A-5128,"{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[hydroxy(sodiooxy)phosphoryl]oxy}(sodiooxy)phosphoryl)oxy]phosphinic acid","InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1",TTWYZDPBDWHJOR-IDIVVRGQSA-L,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,0.0168879621,0.0,1,G1,551.1460000000003,-8.885000000000005,91.0381,33.0,16.0,5.0,23.0,8.0,174.0,2.0,1.0,1.0,3.0,284.79,228.04512831720052,2.722497743592552e-06,1115.6693278120629,1,7742,training
+A-5128,"{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[hydroxy(sodiooxy)phosphoryl]oxy}(sodiooxy)phosphoryl)oxy]phosphinic acid","InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1",TTWYZDPBDWHJOR-IDIVVRGQSA-L,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,0.0168879621,0.0,1,G1,551.1460000000003,-8.885000000000005,91.0381,33.0,16.0,5.0,23.0,8.0,174.0,2.0,1.0,1.0,3.0,284.79,228.0451283172005,2.722497743592552e-06,1115.6693278120629,1,7742,training
 A-5129,"phosphocreatine, sodium salt","InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;2*+1/p-2",RNTXMYSPASRLFT-UHFFFAOYSA-L,CN(CC(=O)[O-])C(N)=NP(=O)([O-])O,0.3126582838,0.0,1,G1,255.078,-8.845800000000002,39.4947,15.0,4.0,2.0,11.0,3.0,76.0,0.0,0.0,0.0,0.0,142.11,130.7192966182572,-7.199998788750212e-07,279.45070659275336,1,7742,training
 A-5130,barium(2+) ion bis(2-ethylhexanoate),"InChI=1S/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2",VJFFDDQGMMQGTQ-UHFFFAOYSA-L,CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-],-0.905288847,0.2514906706,2,G3,423.7400000000003,1.5246000000000002,82.38000000000005,21.0,4.0,0.0,5.0,10.0,120.0,0.0,0.0,0.0,0.0,80.25999999999999,169.70686616011037,-2.945454481041324e-07,230.6615312216908,1,7742,training
 A-5131,"sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate","InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1",FMYOMWCQJXWGEN-WYRLRVFGSA-M,O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.3170701984,0.0,1,G1,248.163,-8.462899999999998,42.12680000000002,16.0,8.0,6.0,9.0,6.0,90.0,0.0,0.0,0.0,0.0,161.51,113.063461702337,0.0,212.5635067656378,1,7742,training
@@ -2642,7 +2642,7 @@ A-5758,"1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate","InChI=1S/C33H54O
 A-5759,4-[(E)-2-(4-carbamoylphenyl)diazen-1-yl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide,"InChI=1S/C25H20N4O4/c1-33-21-9-5-4-8-20(21)27-25(32)19-14-16-6-2-3-7-18(16)22(23(19)30)29-28-17-12-10-15(11-13-17)24(26)31/h2-14,28H,1H3,(H2,26,31)(H,27,32)/b29-22-",TXUYHEFIZXRHFX-IADYIPOJSA-N,COc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2ccc(C(N)=O)cc2)C1=O,-8.1667842337,0.0,1,G1,440.4590000000002,3.2151,126.16930000000002,33.0,6.0,3.0,8.0,6.0,164.0,3.0,0.0,1.0,4.0,122.88,189.30793724664983,1.64418476963934,1309.992029979786,1,7742,training
 A-5769,"2,5-dimethylhexane-2,5-diyl bis[2-(ethylperoxy)hexanoate]","InChI=1S/C24H46O6/c1-9-13-15-19(11-3)21(25)27-29-23(5,6)17-18-24(7,8)30-28-22(26)20(12-4)16-14-10-2/h19-20H,9-18H2,1-8H3",JUIBLDFFVYKUAC-UHFFFAOYSA-N,CCCCC(CC)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(CC)CCCC,-7.188496044500001,0.0,1,G1,430.62600000000026,6.706200000000008,118.3580000000001,30.0,6.0,0.0,6.0,17.0,178.0,0.0,0.0,0.0,0.0,71.06,183.7687354085432,4.471600150954922,442.087825286703,1,7742,training
 A-5770,2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl]-5-methylphenol,"InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3",HXIQYSLFEXIOAV-UHFFFAOYSA-N,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,-7.112066324,0.0,1,G1,358.54700000000014,6.460840000000005,107.21060000000006,25.0,3.0,2.0,3.0,2.0,136.0,2.0,0.0,0.0,2.0,40.46,155.8494959992844,2.537011223267222,725.6403481817905,1,7742,training
-A-5778,"2,2'-{propane-2,2-diylbis[(2,6-dibromo-4,1-phenylene)oxymethylene]}dioxirane","InChI=1S/C21H20Br4O4/c1-21(2,11-3-15(22)19(16(23)4-11)28-9-13-7-26-13)12-5-17(24)20(18(25)6-12)29-10-14-8-27-14/h3-6,13-14H,7-10H2,1-2H3",ZJRAAAWYHORFHN-UHFFFAOYSA-N,CC(C)(c1cc(Br)c(OCC2CO2)c(Br)c1)c1cc(Br)c(OCC2CO2)c(Br)c1,-7.3953018986,0.0,1,G1,656.003,6.617700000000005,126.28200000000004,29.0,4.0,0.0,8.0,8.0,156.0,2.0,2.0,2.0,4.0,43.52,203.68568538866492,1.5934980318220102,803.3824923089371,1,7742,training
+A-5778,"2,2'-{propane-2,2-diylbis[(2,6-dibromo-4,1-phenylene)oxymethylene]}dioxirane","InChI=1S/C21H20Br4O4/c1-21(2,11-3-15(22)19(16(23)4-11)28-9-13-7-26-13)12-5-17(24)20(18(25)6-12)29-10-14-8-27-14/h3-6,13-14H,7-10H2,1-2H3",ZJRAAAWYHORFHN-UHFFFAOYSA-N,CC(C)(c1cc(Br)c(OCC2CO2)c(Br)c1)c1cc(Br)c(OCC2CO2)c(Br)c1,-7.3953018986,0.0,1,G1,656.003,6.617700000000005,126.28200000000004,29.0,4.0,0.0,8.0,8.0,156.0,2.0,2.0,2.0,4.0,43.52,203.6856853886649,1.5934980318220102,803.3824923089371,1,7742,training
 A-5780,calcium 4-[(E)-2-(5-chloro-4-methyl-2-sulfonatophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxylate,"InChI=1S/C18H13ClN2O6S.Ca/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,20H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/b21-16-;",QPYSBGJNPUJTDH-PLMZOXRSSA-L,Cc1cc(S(=O)(=O)[O-])c(N/N=C2\C(=O)C(C(=O)[O-])=Cc3ccccc32)cc1Cl,-6.2637704779,0.0,1,G1,458.89200000000017,0.7039199999999999,104.4989,29.0,8.0,1.0,11.0,4.0,144.0,2.0,0.0,1.0,3.0,138.79,200.56298470036035,2.9999967513369343e-06,1190.8326565222303,1,7742,training
 A-5783,calcium 3-hydroxy-4-[(E)-2-(1-sulfonatonaphthalen-2-yl)diazen-1-yl]naphthalene-2-carboxylate,"InChI=1S/C21H14N2O6S.Ca/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,22H,(H,25,26)(H,27,28,29);/q;+2/p-2/b23-18-;",GSKZUBJRXCWFFE-XTMYEIJHSA-L,O=C([O-])C1=Cc2ccccc2/C(=N/Nc2ccc3ccccc3c2S(=O)(=O)[O-])C1=O,-6.2793954063,0.0,1,G1,460.48000000000025,0.8952999999999993,112.2579,31.0,8.0,1.0,10.0,4.0,150.0,3.0,0.0,1.0,4.0,138.79,206.5764408908172,2.7224967437289874e-06,1396.000284188142,1,7742,training
 A-5785,N-(4-acetamidophenyl)-4-[(5-carbamoyl-2-chlorophenyl)diazenyl]-3-hydroxy-2-naphthamide,"InChI=1S/C26H20ClN5O4/c1-14(33)29-17-7-9-18(10-8-17)30-26(36)20-12-15-4-2-3-5-19(15)23(24(20)34)32-31-22-13-16(25(28)35)6-11-21(22)27/h2-13,31H,1H3,(H2,28,35)(H,29,33)(H,30,36)/b32-23-",RNZKLCFIOUEXOM-SJIPCVTESA-N,CC(=O)Nc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(C(N)=O)ccc3Cl)C2=O)cc1,-7.304443806799999,0.0,1,G1,501.9300000000002,3.8183000000000016,138.93099999999995,36.0,6.0,4.0,10.0,6.0,180.0,3.0,0.0,1.0,4.0,142.75,210.57398464207307,1.6211066495298816,1461.4112444548537,1,7742,training
@@ -2679,7 +2679,7 @@ A-5868,10-[(2-methylprop-2-enoyl)oxy]decyl 2-methylprop-2-enoate,"InChI=1S/C18H3
 A-5872,"4,11-dichloro-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione","InChI=1S/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)",BFEJTCHFLJECJN-UHFFFAOYSA-N,O=c1c2cc3[nH]c4c(Cl)cccc4c(=O)c3cc2[nH]c2c(Cl)cccc12,-6.4573217576,0.0,1,G1,381.2180000000001,4.982800000000002,107.72740000000005,26.0,2.0,2.0,6.0,0.0,126.0,5.0,0.0,0.0,5.0,65.72,155.52693386218164,2.042772422360187,1384.369161524554,1,7742,training
 A-5875,2-[(E)-2-(4-methyl-2-nitrophenyl)diazen-1-yl]-3-oxo-N-phenylbutanamide,"InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23)",MFYSUUPKMDJYPF-UHFFFAOYSA-N,CC(=O)C(N=Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1,-7.4179683662,0.0,1,G1,340.339,3.5832200000000016,91.8901,25.0,6.0,1.0,8.0,6.0,128.0,2.0,0.0,0.0,2.0,114.03,143.2858678482285,2.2452940318549746,833.7964208305007,1,7742,training
 A-5883,decanoyl decaneperoxoate,"InChI=1S/C20H38O4/c1-3-5-7-9-11-13-15-17-19(21)23-24-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3",XJOBOFWTZOKMOH-UHFFFAOYSA-N,CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC,-6.4497523604,0.0,1,G1,342.5200000000002,6.269200000000007,97.40400000000008,24.0,4.0,0.0,4.0,16.0,142.0,0.0,0.0,0.0,0.0,52.6,148.1525811762048,3.3411574738989427,272.0139738560716,1,7742,training
-A-5884,4-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-methylphenyl)-2-naphthamide,"InChI=1S/C24H17ClN4O4/c1-14-6-2-5-9-19(14)26-24(31)18-12-15-7-3-4-8-17(15)22(23(18)30)28-27-20-11-10-16(25)13-21(20)29(32)33/h2-13,27H,1H3,(H,26,31)/b28-22-",FDLZXQOOTWLAOB-SLMZUGIISA-N,Cc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2ccc(Cl)cc2[N+](=O)[O-])C1=O,-7.5632144901,0.0,1,G1,460.8770000000001,4.977620000000003,127.5008,33.0,6.0,2.0,9.0,5.0,164.0,3.0,0.0,1.0,4.0,113.7,193.28427905507132,1.7070881818761272,1364.0751290313078,1,7742,training
+A-5884,4-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-methylphenyl)-2-naphthamide,"InChI=1S/C24H17ClN4O4/c1-14-6-2-5-9-19(14)26-24(31)18-12-15-7-3-4-8-17(15)22(23(18)30)28-27-20-11-10-16(25)13-21(20)29(32)33/h2-13,27H,1H3,(H,26,31)/b28-22-",FDLZXQOOTWLAOB-SLMZUGIISA-N,Cc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2ccc(Cl)cc2[N+](=O)[O-])C1=O,-7.5632144901,0.0,1,G1,460.8770000000001,4.977620000000003,127.5008,33.0,6.0,2.0,9.0,5.0,164.0,3.0,0.0,1.0,4.0,113.7,193.28427905507127,1.7070881818761272,1364.0751290313078,1,7742,training
 A-5894,"calcium bis(3-(3-{2-[(1Z)-3-[(4-methoxyphenyl)carbamoyl]-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-4-methylbenzamido)benzene-1-sulfonate)","InChI=1S/2C32H26N4O7S.Ca/c2*1-19-10-11-21(31(38)34-23-7-5-8-25(18-23)44(40,41)42)17-28(19)35-36-29-26-9-4-3-6-20(26)16-27(30(29)37)32(39)33-22-12-14-24(43-2)15-13-22;/h2*3-18,35H,1-2H3,(H,33,39)(H,34,38)(H,40,41,42);/q;;+2/p-2/b2*36-29-;",MVOVSLDNNBTJIE-CHTASWDYSA-L,COc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(C(=O)Nc4cccc(S(=O)(=O)[O-])c4)ccc3C)C2=O)cc1.COc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(C(=O)Nc4cccc(S(=O)(=O)[O-])c4)ccc3C)C2=O)cc1,-7.050931182699999,0.0,1,G1,1259.358,8.781240000000004,335.2476000000006,89.0,18.0,6.0,25.0,16.0,444.0,8.0,0.0,2.0,10.0,332.17999999999995,539.8844523628132,2.275555410062232e-07,4227.51451087675,1,7742,training
 A-5895,4-[(E)-2-(4-carbamoylphenyl)diazen-1-yl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide,"InChI=1S/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,29H,2H2,1H3,(H2,27,32)(H,28,33)/b30-23+",PYUYQYBDJFMFTH-JJKYIXSRSA-N,CCOc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N\Nc2ccc(C(N)=O)cc2)C1=O,-7.581973548400001,0.0,1,G1,454.4860000000002,3.605200000000001,130.78630000000007,34.0,6.0,3.0,8.0,7.0,170.0,3.0,0.0,1.0,4.0,122.88,195.67287936104648,1.6334356970113693,1326.6371005776964,1,7742,training
 A-5896,3-hydroxy-4-[(2-methyl-5-nitrophenyl)diazenyl]-N-phenyl-2-naphthamide,"InChI=1S/C24H18N4O4/c1-15-11-12-18(28(31)32)14-21(15)26-27-22-19-10-6-5-7-16(19)13-20(23(22)29)24(30)25-17-8-3-2-4-9-17/h2-14,26H,1H3,(H,25,30)/b27-22-",HVBDWKMAUMVFIY-QYQHSDTDSA-N,Cc1ccc([N+](=O)[O-])cc1N/N=C1\C(=O)C(C(=O)Nc2ccccc2)=Cc2ccccc21,-7.5579677799,0.0,1,G1,426.4320000000002,4.324220000000003,122.49080000000004,32.0,6.0,2.0,8.0,5.0,158.0,3.0,0.0,1.0,4.0,113.70000000000002,182.9810128281897,1.6911131102648451,1296.3611803302576,1,7742,training
@@ -2984,7 +2984,7 @@ B-447,cloprop,"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,1
 B-450,hyoscyamine,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1",RKUNBYITZUJHSG-VFSICIBPSA-N,CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,-1.91,0.0,1,G1,289.375,1.9309,79.95580000000005,21.0,4.0,1.0,4.0,4.0,114.0,1.0,2.0,2.0,3.0,49.77,125.26323882275126,1.632677623313254,476.06840462966727,1,7742,training
 B-451,4-hydroxydiphenylmethane,"InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2",HJSPWKGEPDZNLK-UHFFFAOYSA-N,Oc1ccc(Cc2ccccc2)cc1,-3.4009,0.0,1,G1,184.23800000000003,2.9830000000000005,57.35480000000003,14.0,1.0,1.0,1.0,2.0,70.0,2.0,0.0,0.0,2.0,20.23,83.64767319215363,2.155110851234288,389.34055657608894,1,7742,training
 B-454,"diphenylurea, sym","InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)",GWEHVDNNLFDJLR-UHFFFAOYSA-N,O=C(Nc1ccccc1)Nc1ccccc1,-3.1508,0.8847558054,2,G2,212.252,3.3306000000000013,65.52540000000003,16.0,1.0,2.0,3.0,2.0,80.0,2.0,0.0,0.0,2.0,41.13,94.11468590721746,1.9521941477943936,410.3735146257326,1,7742,training
-B-455,"1,3,5-triethylbenzene","InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3",WJYMPXJVHNDZHD-UHFFFAOYSA-N,CCc1cc(CC)cc(CC)c1,-7.0641,0.0,1,G1,162.27599999999998,3.373800000000002,54.57600000000004,12.0,0.0,0.0,0.0,3.0,66.0,1.0,0.0,0.0,1.0,0.0,75.6210558058766,3.011257354290591,192.98255553483452,1,7742,training
+B-455,"1,3,5-triethylbenzene","InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3",WJYMPXJVHNDZHD-UHFFFAOYSA-N,CCc1cc(CC)cc(CC)c1,-7.0641,0.0,1,G1,162.27599999999998,3.373800000000002,54.57600000000004,12.0,0.0,0.0,0.0,3.0,66.0,1.0,0.0,0.0,1.0,0.0,75.6210558058766,3.011257354290591,192.9825555348345,1,7742,training
 B-456,"methanediamine, n,n,n',n'-tetraethyl-","InChI=1S/C9H22N2/c1-5-10(6-2)9-11(7-3)8-4/h5-9H2,1-4H3",UNEXJVCWJSHFNN-UHFFFAOYSA-N,CCN(CC)CN(CC)CC,-0.1995,0.0,1,G1,158.289,1.6275,50.70900000000003,11.0,2.0,0.0,2.0,6.0,68.0,0.0,0.0,0.0,0.0,6.48,71.17845528340915,3.581293116611908,65.63191840205,1,7742,training
 B-457,entprol,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",NSOXQYCFHDMMGV-UHFFFAOYSA-N,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.534,0.0,1,G1,292.42,-0.8863999999999979,79.60320000000006,20.0,6.0,4.0,6.0,11.0,122.0,0.0,0.0,0.0,0.0,87.4,122.18010086417624,4.348925842055261,191.21379302355632,1,7742,training
 B-458,triallylamine,"InChI=1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2",VPYJNCGUESNPMV-UHFFFAOYSA-N,C=CCN(CC=C)CC=C,-1.7395,0.0,1,G1,137.22599999999997,1.8464,47.03100000000003,10.0,1.0,0.0,1.0,6.0,56.0,0.0,0.0,0.0,0.0,3.24,63.34981251665301,3.5761876073373,92.12223629333104,1,7742,training
@@ -3959,7 +3959,7 @@ B-1964,"glycine, n-(2-cyanoethyl)-","InChI=1S/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,
 B-1965,dl-alloisoleucine,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1",AGPKZVBTJJNPAG-UHNVWZDZSA-N,CC[C@@H](C)[C@H](N)C(=O)O,-0.3895,0.0,1,G1,131.17499999999998,0.4443999999999999,35.06619999999998,9.0,2.0,2.0,3.0,3.0,54.0,0.0,0.0,0.0,0.0,63.32,54.85960814906508,3.716136771182721,103.23098268032228,1,7742,training
 B-1966,"1-butanone, 1-(4-fluorophenyl)-4-(4-hydroxy-4-ph","InChI=1S/C21H24FNO2/c22-19-10-8-17(9-11-19)20(24)7-4-14-23-15-12-21(25,13-16-23)18-5-2-1-3-6-18/h1-3,5-6,8-11,25H,4,7,12-16H2",FEFFZKPQSVTBAY-UHFFFAOYSA-N,O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1,-4.1183,0.6241499999999998,2,G2,341.42600000000004,3.7722000000000033,95.97730000000004,25.0,3.0,1.0,4.0,6.0,132.0,2.0,1.0,1.0,3.0,40.54,147.64827012697063,1.4355798819160093,691.5958056500971,1,7742,training
 B-1967,"4,4-dimethyl-1-pentanol","InChI=1S/C7H16O/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3",OWCNPTHAWPMOJU-UHFFFAOYSA-N,CC(C)(C)CCCO,-1.5402,0.0053999999999999,2,G3,116.204,1.805,35.77479999999999,8.0,1.0,1.0,1.0,2.0,50.0,0.0,0.0,0.0,0.0,20.23,51.723137466405205,3.111766194388426,51.897390567231454,1,7742,training
-B-1968,"l-asparagine, n2-(aminocarbonyl)-","InChI=1S/C5H9N3O4/c6-3(9)1-2(4(10)11)8-5(7)12/h2H,1H2,(H2,6,9)(H,10,11)(H3,7,8,12)/t2-/m0/s1",PMPZMFJQCCSPGS-REOHCLBHSA-N,NC(=O)C[C@H](NC(N)=O)C(=O)O,-0.511,0.0,1,G1,175.144,-2.0167,37.9543,12.0,3.0,4.0,7.0,4.0,68.0,0.0,0.0,0.0,0.0,135.51000000000002,67.70746311537677,4.135982327213132,198.73887201067612,1,7742,training
+B-1968,"l-asparagine, n2-(aminocarbonyl)-","InChI=1S/C5H9N3O4/c6-3(9)1-2(4(10)11)8-5(7)12/h2H,1H2,(H2,6,9)(H,10,11)(H3,7,8,12)/t2-/m0/s1",PMPZMFJQCCSPGS-REOHCLBHSA-N,NC(=O)C[C@H](NC(N)=O)C(=O)O,-0.511,0.0,1,G1,175.144,-2.0167,37.9543,12.0,3.0,4.0,7.0,4.0,68.0,0.0,0.0,0.0,0.0,135.51000000000002,67.70746311537677,4.135982327213132,198.7388720106761,1,7742,training
 B-1969,"benzamide, n-(3,4-dichlorophenyl)-n-[(dimethylam","InChI=1S/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3",QQXXYTVEGCOZRF-UHFFFAOYSA-N,CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1,-4.3238,0.0,1,G1,337.206,4.321800000000003,88.79650000000002,22.0,2.0,0.0,6.0,2.0,114.0,2.0,0.0,0.0,2.0,40.620000000000005,138.39750977740502,2.49315358790122,702.5469234659057,1,7742,training
 B-1970,"urea, chloro-","InChI=1S/CH3ClN2O/c2-4-1(3)5/h(H3,3,4,5)",RMXVHZFHSKRNJN-UHFFFAOYSA-N,NC(=O)NCl,0.3256,0.0,1,G1,94.501,-0.1914999999999999,18.5721,5.0,1.0,2.0,4.0,0.0,30.0,0.0,0.0,0.0,0.0,55.120000000000005,34.20546306792876,2.847378923087672,44.912609383243264,1,7742,training
 B-1971,"glycine, n-(n-leucylglycyl)-","InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",VWHGTYCRDRBSFI-ZETCQYMHSA-N,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,0.2124,0.0,1,G1,245.279,-1.3231999999999968,61.08560000000002,17.0,4.0,4.0,7.0,7.0,98.0,0.0,0.0,0.0,0.0,121.52,99.74214517395517,3.827406376406721,291.27559756761787,1,7742,training
@@ -4248,7 +4248,7 @@ B-2344,"1-butanol, 2-ethyl-, acetate","InChI=1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8
 B-2346,"1,3-dichloropropene (trans)","InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+",UOORRWUZONOOLO-OWOJBTEDSA-N,Cl/C=C/CCl,-1.598,0.0,1,G1,110.971,1.9777,25.713,5.0,0.0,0.0,2.0,1.0,30.0,0.0,0.0,0.0,0.0,0.0,41.386064678201855,2.622415807990217,31.87430298092722,1,7742,training
 B-2348,"butanedioic acid, 2,2-diphenyl-","InChI=1S/C16H14O4/c17-14(18)11-16(15(19)20,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,19,20)",LVVXLDUCGFTWHJ-UHFFFAOYSA-N,O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1,-2.4318,0.0,1,G1,270.28400000000005,2.532000000000001,73.55260000000004,20.0,2.0,2.0,4.0,5.0,102.0,2.0,0.0,0.0,2.0,74.6,115.859777487627,2.6941470772307023,565.388703354149,1,7742,training
 B-2349,"2,2-dibromo-2-cyanoacetamide","InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)",UUIVKBHZENILKB-UHFFFAOYSA-N,N#CC(Br)(Br)C(N)=O,-1.2075,0.0,1,G1,241.87,0.48138,35.392399999999995,8.0,2.0,1.0,5.0,1.0,44.0,0.0,0.0,0.0,0.0,66.88,63.09822294643068,4.193609558837734,147.85263754543286,1,7742,training
-B-2350,glyburide,"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)",ZNNLBTZKUZBEKO-UHFFFAOYSA-N,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-5.0917,0.0,1,G1,494.0130000000003,3.641700000000002,126.20940000000006,33.0,5.0,3.0,10.0,8.0,178.0,2.0,1.0,1.0,3.0,113.6,198.64724753010972,1.513273099027308,1083.7757537405705,1,7742,training
+B-2350,glyburide,"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)",ZNNLBTZKUZBEKO-UHFFFAOYSA-N,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-5.0917,0.0,1,G1,494.0130000000003,3.641700000000002,126.20940000000006,33.0,5.0,3.0,10.0,8.0,178.0,2.0,1.0,1.0,3.0,113.6,198.64724753010967,1.513273099027308,1083.7757537405705,1,7742,training
 B-2351,methamidophos,"InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)",NNKVPIKMPCQWCG-UHFFFAOYSA-N,COP(N)(=O)SC,0.8504,0.0,1,G1,141.132,1.0626,32.317899999999995,7.0,3.0,1.0,5.0,2.0,44.0,0.0,0.0,0.0,0.0,52.32,46.86180325120816,3.605378627989909,87.69058447171099,1,7742,training
 B-2353,n-isobutylmorpholine,"InChI=1S/C8H17NO/c1-8(2)7-9-3-5-10-6-4-9/h8H,3-7H2,1-2H3",QKVSMSABRNCNRS-UHFFFAOYSA-N,CC(C)CN1CCOCC1,-0.7089,0.0,1,G1,143.22999999999996,0.9746,42.09700000000001,10.0,2.0,0.0,2.0,2.0,60.0,0.0,1.0,1.0,1.0,12.47,63.16139357478681,2.1312821385375686,87.25838096618139,1,7742,training
 B-2354,"l-tyrosine, n-acetyl-3,5-dibromo-","InChI=1S/C11H11Br2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1",FNGNLZLLBCYMOG-VIFPVBQESA-N,CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,-2.1830000000000003,0.0,1,G1,381.02,2.049,72.4513,18.0,3.0,3.0,7.0,4.0,98.0,1.0,0.0,0.0,1.0,86.63,120.45258279085031,2.9383045162851213,466.9267111313546,1,7742,training
@@ -4290,7 +4290,7 @@ B-2400,"urea, n,n''-methylenebis-","InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H
 B-2401,1-amino-2-butanol,"InChI=1S/C4H11NO/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3",KODLUXHSIZOKTG-UHFFFAOYSA-N,CCC(O)CN,1.0499,0.0,1,G1,89.13800000000002,-0.2839999999999999,25.3522,6.0,2.0,2.0,2.0,2.0,38.0,0.0,0.0,0.0,0.0,46.25,37.968201820228096,2.7541847860376616,26.72905595320056,1,7742,training
 B-2402,dechlorane plus,"InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2",UGQQAJOWXNCOPY-UHFFFAOYSA-N,ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl,-13.1719,0.0,1,G1,653.73,9.716199999999992,133.10199999999992,30.0,0.0,0.0,12.0,0.0,168.0,0.0,3.0,5.0,5.0,0.0,234.1740998631373,1.6192923604968332,782.1276159467249,1,7742,training
 B-2403,quinalphos,"InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3",JYQUHIFYBATCCY-UHFFFAOYSA-N,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,-4.1322,0.0,1,G1,298.30400000000003,3.3061000000000016,77.70300000000003,19.0,6.0,0.0,7.0,6.0,102.0,2.0,0.0,0.0,2.0,53.47,116.73269586244524,2.258211706768993,598.2991189533659,1,7742,training
-B-2404,isonicotinic acid n-oxide,"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",QCWTWMJMLSKQCJ-UHFFFAOYSA-N,O=C(O)c1cc[n+]([O-])cc1,-1.102,0.0,1,G1,139.11,0.0182000000000001,32.3613,10.0,2.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,64.24,56.92999280534918,3.003400684579818,241.67477087439332,1,7742,training
+B-2404,isonicotinic acid n-oxide,"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",QCWTWMJMLSKQCJ-UHFFFAOYSA-N,O=C(O)c1cc[n+]([O-])cc1,-1.102,0.0,1,G1,139.11,0.0182000000000001,32.3613,10.0,2.0,1.0,4.0,1.0,52.0,1.0,0.0,0.0,1.0,64.24,56.92999280534918,3.003400684579818,241.6747708743933,1,7742,training
 B-2405,"piperidine, 3-propyl-,","InChI=1S/C8H17N/c1-2-4-8-5-3-6-9-7-8/h8-9H,2-7H2,1H3",CRZUKKNUMNKBFJ-UHFFFAOYSA-N,CCCC1CCCNC1,-1.011,0.0,1,G1,127.231,1.7860999999999998,40.50170000000001,9.0,1.0,1.0,1.0,2.0,54.0,0.0,1.0,1.0,1.0,12.03,57.83787685868462,2.077860755461056,62.2129994085646,1,7742,training
 B-2406,"2-propanol, 1-chloro-, phosphate (3:1)","InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,-2.4361,0.0721392147024194,3,G5,327.572,4.026200000000004,71.40750000000004,17.0,4.0,0.0,8.0,9.0,104.0,0.0,0.0,0.0,0.0,44.760000000000005,117.45883298664312,4.616720085277338,216.35636525754,1,7742,training
 B-2412,sec-butylamine,"InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3",BHRZNVHARXXAHW-UHFFFAOYSA-N,CCC(C)N,0.1851,0.0,1,G1,73.13900000000001,0.7436,23.9404,5.0,1.0,1.0,1.0,1.0,32.0,0.0,0.0,0.0,0.0,26.02,33.17396806803209,2.5395388613593908,17.609640474436812,1,7742,training
@@ -4712,7 +4712,7 @@ B-3003,"1,4,6,7-tetrachloronaphthalene",InChI=1S/C10H4Cl4/c11-7-1-2-8(12)6-4-10(
 B-3004,mepronil,"InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)",BCTQJXQXJVLSIG-UHFFFAOYSA-N,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,-4.3265,0.0,1,G1,269.344,4.034520000000002,81.33820000000004,20.0,2.0,1.0,3.0,4.0,104.0,2.0,0.0,0.0,2.0,38.33,119.13813741070274,2.1387695562613644,605.4439286963352,1,7742,training
 B-3007,"2,2',3,4,4',6-hexachlorobiphenyl",InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H,SPOPSCCFZQFGDL-UHFFFAOYSA-N,Clc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1,-7.4721,0.0,1,G1,360.88200000000006,7.274000000000001,81.938,18.0,0.0,0.0,6.0,1.0,94.0,2.0,0.0,0.0,2.0,0.0,134.308094686851,2.750703090216793,620.4500798683472,1,7742,training
 B-3008,"2-heptanol, 4-methyl-","InChI=1S/C8H18O/c1-4-5-7(2)6-8(3)9/h7-9H,4-6H2,1-3H3",GUHWHNUGIGOSCN-UHFFFAOYSA-N,CCCC(C)CC(C)O,-1.8779,0.0,1,G1,130.231,2.1935000000000007,40.369800000000005,9.0,1.0,1.0,1.0,4.0,56.0,0.0,0.0,0.0,0.0,20.23,58.08807958080181,3.151251388899732,59.58797503894244,1,7742,training
-B-3010,"benzenepropanal, .alpha.-oxo-","InChI=1S/C9H8O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2",OFMBSIAKTAZWIE-UHFFFAOYSA-N,O=CC(=O)Cc1ccccc1,-2.1707,0.0,1,G1,148.161,0.9971,41.21700000000002,11.0,2.0,0.0,2.0,3.0,56.0,1.0,0.0,0.0,1.0,34.14,64.84927366277431,2.647835114505797,251.52506007307372,1,7742,training
+B-3010,"benzenepropanal, .alpha.-oxo-","InChI=1S/C9H8O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2",OFMBSIAKTAZWIE-UHFFFAOYSA-N,O=CC(=O)Cc1ccccc1,-2.1707,0.0,1,G1,148.161,0.9971,41.21700000000002,11.0,2.0,0.0,2.0,3.0,56.0,1.0,0.0,0.0,1.0,34.14,64.84927366277431,2.647835114505797,251.5250600730737,1,7742,training
 B-3011,"2,2',4,6,6'-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H,MTCPZNVSDFCBBE-UHFFFAOYSA-N,Clc1cc(Cl)c(-c2c(Cl)cccc2Cl)c(Cl)c1,-7.316,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.774273182720975,533.848938365776,1,7742,training
 B-3012,"2,3',4,4',6-pentachlorobiphenyl",InChI=1S/C12H5Cl5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H,OAEQTHQGPZKTQP-UHFFFAOYSA-N,Clc1cc(Cl)c(-c2ccc(Cl)c(Cl)c2)c(Cl)c1,-7.91,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.639998808906808,554.0989383657761,1,7742,training
 B-3013,"1,1'-biphenyl, 2,3',4,5',6-pentachloro-",InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)12-10(16)4-9(15)5-11(12)17/h1-5H,XBVSGJGMWSKAKL-UHFFFAOYSA-N,Clc1cc(Cl)cc(-c2c(Cl)cc(Cl)cc2Cl)c1,-7.92,0.0,1,G1,326.437,6.620600000000001,76.92800000000001,17.0,0.0,0.0,5.0,1.0,88.0,2.0,0.0,0.0,2.0,0.0,124.00482845996936,2.6780260504128828,533.848938365776,1,7742,training
@@ -6971,7 +6971,7 @@ F-33,"2,3-dimethylquinolin-8-ol","InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)12
 F-36,"9H-Pyrido[3,4-B]indole","InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H",AIFRHYZBTHREPW-UHFFFAOYSA-N,c1ccc2c(c1)[nH]c1cnccc12,-3.73,0.0,1,G1,168.199,2.7161,53.59970000000001,13.0,1.0,1.0,2.0,0.0,62.0,3.0,0.0,0.0,3.0,28.68,75.2235405849282,2.642438259907001,515.8499381135529,1,7742,training
 F-37,"N,N-dibromobenzenesulfonamide","InChI=1S/C6H5Br2NO2S/c7-9(8)12(10,11)6-4-2-1-3-5-6/h1-5H",OTVPURYEWXIAKH-UHFFFAOYSA-N,O=S(=O)(c1ccccc1)N(Br)Br,-3.28,0.0,1,G1,314.986,2.2971000000000004,53.32080000000001,12.0,2.0,0.0,6.0,2.0,66.0,1.0,0.0,0.0,1.0,37.38,88.10739348868358,3.16629713733958,349.0706517015425,1,7742,training
 F-42,"3,9-di(propan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane","InChI=1S/C13H24O4/c1-9(2)11-14-5-13(6-15-11)7-16-12(10(3)4)17-8-13/h9-12H,5-8H2,1-4H3",NEBWHJITDZAZPU-UHFFFAOYSA-N,CC(C)C1OCC2(CO1)COC(C(C)C)OC2,-3.11,0.0,1,G1,244.331,2.0306,63.49300000000005,17.0,4.0,0.0,4.0,2.0,100.0,0.0,2.0,2.0,2.0,36.92,103.56107501155788,1.8395350525623635,206.29424230443144,1,7742,training
-F-43,"1,3,5-Trimethoxybenzene","InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3",LKUDPHPHKOZXCD-UHFFFAOYSA-N,COc1cc(OC)cc(OC)c1,-2.68,0.0,1,G1,168.19199999999998,1.7124,46.09800000000003,12.0,3.0,0.0,3.0,3.0,66.0,1.0,0.0,0.0,1.0,27.69,71.86686515120742,3.011257354290591,202.71789302834412,1,7742,training
+F-43,"1,3,5-Trimethoxybenzene","InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3",LKUDPHPHKOZXCD-UHFFFAOYSA-N,COc1cc(OC)cc(OC)c1,-2.68,0.0,1,G1,168.19199999999998,1.7124,46.09800000000003,12.0,3.0,0.0,3.0,3.0,66.0,1.0,0.0,0.0,1.0,27.69,71.86686515120742,3.011257354290591,202.7178930283441,1,7742,training
 F-48,3-(2-oxopyridin-1-yl)propanoic acid,"InChI=1S/C8H9NO3/c10-7-3-1-2-5-9(7)6-4-8(11)12/h1-3,5H,4,6H2,(H,11,12)",FGXRKDZZPDMPAQ-UHFFFAOYSA-N,O=C(O)CCn1ccccc1=O,-0.6,0.0,1,G1,167.164,0.3229999999999999,42.95480000000002,12.0,3.0,1.0,4.0,3.0,64.0,1.0,0.0,0.0,1.0,59.3,69.07312688251217,2.697082485062572,329.0748996548373,1,7742,training
 F-54,"(6-nitro-1,3-benzodioxol-5-yl)methanol","InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2",XSKQKDTZQNFCCB-UHFFFAOYSA-N,O=[N+]([O-])c1cc2c(cc1CO)OCO2,-3.06,0.0,1,G1,197.146,0.8157999999999999,45.14220000000002,14.0,5.0,1.0,6.0,2.0,74.0,1.0,0.0,1.0,2.0,81.83,78.8297561284705,2.540229729128903,389.5631830986654,1,7742,training
 F-59,"1,1-dimethyl-3-oxo-2-benzofuran-5-carbonitrile","InChI=1S/C11H9NO2/c1-11(2)9-4-3-7(6-12)5-8(9)10(13)14-11/h3-5H,1-2H3",SHMZHRUWYIKGBF-UHFFFAOYSA-N,CC1(C)OC(=O)c2cc(C#N)ccc21,-2.91,0.0,1,G1,187.198,1.96378,49.59850000000003,14.0,3.0,0.0,3.0,0.0,70.0,1.0,0.0,1.0,2.0,50.09,81.91792954897012,2.64865280205476,454.8456027322138,1,7742,training