input
stringlengths 7
3.57k
| mc_labels
sequencelengths 18
18
|
|---|---|
CCC(=O)CC2.C12=C(C)CCCC1(C)C | [
208.182715388,
0.7857142857142857,
1,
0,
1,
1,
15,
4,
0,
1,
0,
1,
0,
0,
0,
0,
0,
0
] |
CC3.O32.C2C(O)=NC4C.c14cccc(N=C(C)O)c1 | [
264.1473925,
0.42857142857142855,
5,
2,
1,
5,
19,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCC3.N3C1CC(C2CCCO2)Oc2cc(Br)ccc21 | [
339.083391044,
0.625,
3,
1,
3,
4,
20,
4,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CN=C(N4N3.C4CCC5=O.N15Cc2ccccc2C1.C3C6.O67.C17CCCCCC1.I | [
528.196124424,
0.6521739130434783,
6,
2,
3,
7,
30,
8,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CC=3.C=3C(O)=NC2.c12nn[nH]n1 | [
167.080709908,
0.3333333333333333,
6,
2,
1,
6,
12,
3,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
Oc1cc2c(cc1O)C(c1cccc4c1)NCC2.O54.C56.c16ccc(Cl)cc1 | [
381.11317118000005,
0.18181818181818182,
4,
3,
4,
5,
27,
4,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
CN3.C3C5.C15CCC(O)[C@@H]12.S2C4=O.c14ccccc1 | [
279.129299912,
0.5333333333333333,
3,
2,
2,
4,
19,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
Cc1ccc(Cl)cc13.N53.C56=O.c16oc2c(c1C)/C(=N/NC4=O)CCC2.c14cccs1 | [
441.09139017999996,
0.22727272727272727,
6,
2,
4,
8,
30,
4,
0,
1,
0,
1,
1,
2,
3,
0,
0,
0
] |
CC9.O69.C64=O.[C@@H]14CCCN8C1.C85=O.c15nn7ccc1=O.c17ccc(F)cc1 | [
373.14378433999997,
0.3684210526315789,
7,
0,
3,
8,
27,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ccc9cc14.C39.N325.C2CO.C5CO.C4[C@@H](CC6=O)N=C(O)O8.O67.C7(C)(C)C.C8(C)(C)C | [
466.30428706399994,
0.68,
8,
3,
1,
8,
33,
11,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC9.N19CCN5CC1.C5CC4.[NH2+]64.C6(=O)C8=O.N87.c17cccc%10c1.c1%10ncc(C)o1 | [
400.23431624009,
0.47619047619047616,
8,
3,
3,
8,
29,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.c14cccc2cc3c(O)nc12.C3CC#N | [
226.110613068,
0.2857142857142857,
3,
1,
2,
3,
17,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCCCCCN=c1cc(C)nc3[nH]1.c13csc(C)n1 | [
290.156517704,
0.5333333333333333,
4,
1,
2,
5,
20,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO8.c18cccc6c1.c16nnn9n1.C95.c15csc4n1.C4C7=O.N7(C)C | [
358.12119481600007,
0.3125,
8,
0,
3,
9,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C=CC9.C194C[C@H]2[C@H]%14N%10CCN2C1=O.C4C=C.c1%14ccc7cc1C.O%137.C%13CCC.C%10%12=O.N%125C.[C@H]58C.c18cc%11cc6c1.C%11(F)(F)F.C6(F)(F)F | [
679.320861556,
0.5,
6,
0,
4,
12,
48,
11,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
C[C@]17N=C(O)N6C1=O.c17ccc(F)c(F)c1.C64.c14csc5n1.c15ccccc1Cl | [
433.046331808,
0.15,
5,
1,
4,
9,
29,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CN=C4O.c14ccc2c(c1)=NC(=C3N)N=2.c13ccccc1N | [
293.12766010000007,
0.0625,
6,
5,
3,
6,
22,
2,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCC5.O56.C16CCCN7C1.C73.c13cc(C)c4o1.C4(=O)O | [
281.162708216,
0.6666666666666666,
5,
1,
2,
5,
20,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
C[C@@H]1CCCCCCCC[C@H]3[C@@H]2O[C@H]2/C=C\C(=O)O1.O3[Si](C)(C)C(C)(C)C | [
396.2695862899999,
0.8636363636363636,
4,
0,
2,
5,
27,
2,
0,
0,
2,
2,
0,
0,
0,
0,
1,
1
] |
CC[C@@H]3N.c13ccc4cc1.N14CCCN(C)CC1C | [
261.220497864,
0.625,
3,
2,
2,
3,
19,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC9.N943.C4C.C3C%10.N1%10C(=O)C(=O)C=6C15.C=6(O)c1cccc8c1.O78.C7(C)C.c15ccc(Cl)cc1 | [
470.197235152,
0.38461538461538464,
6,
1,
3,
7,
33,
9,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6=O.O68.c18ccc4cc1.C4(N=[N+]=[N-])C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]25.C75=O.O7CI | [
573.01790236,
0.47368421052631576,
11,
1,
3,
13,
32,
7,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CCC3C(=N)N.n13ccnc12.c12cccs1 | [
234.09391744799998,
0.2727272727272727,
4,
3,
2,
5,
16,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
C[C@@H]1Cc2ccnc(c2)[C@@H](n2cnc4cc2=O)CCCCCN=C1O.c14cc(Cl)ccc15.n15cc(Cl)nn1 | [
551.160328464,
0.3333333333333333,
9,
1,
5,
11,
38,
3,
0,
0,
1,
1,
1,
3,
4,
0,
0,
0
] |
Cc1cc(Cl)ccc12.O32.C3C(O)=NN=C(O)C=4.C=4c1ccccc1 | [
344.092770084,
0.1111111111111111,
5,
2,
2,
6,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC3.c13cc(=S)n2[nH]ccc2n1 | [
179.051718288,
0.25,
3,
1,
2,
4,
12,
1,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CCC2C.[Si]21(CC)OC.O1C | [
176.12325640999998,
1,
2,
0,
0,
3,
11,
5,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cc1cc4c(C)o1.C64C.N56.C57=O.c17oc2ccc(Br)cc2c1C | [
375.047005536,
0.2777777777777778,
4,
1,
3,
5,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C=CC8=O.O8CO4.c14ccc%10cc1.C%11%10=O.O%119.c19ccc%13c(C)c1.O%12%13.C%12(=O)CC5.c15ccc7cc1.O67.C6(=O)C=C | [
530.157682412,
0.13333333333333333,
9,
0,
3,
9,
39,
12,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CO4.C4(=O)C1=NO[C@@H](C(O)=N[C@H]35C1.c15ccccc1.C13CCCC1 | [
330.157957184,
0.5,
6,
1,
3,
6,
24,
5,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CN5C.C5(=O)C3.N13CCC2(C1)CN6C2.C64.c14cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | [
521.1419112199999,
0.631578947368421,
8,
2,
3,
15,
34,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CC5.N15C(=CC=8Sc2ccc7cc21.C=8c1n6c2ccc3snnc3c2[n+]1C.C6C.O7C | [
450.14167880809003,
0.2608695652173913,
6,
0,
5,
8,
31,
5,
0,
0,
1,
1,
2,
2,
4,
0,
0,
0
] |
O=[C]C3.N13CCOC2C1.C2O | [
158.081718244,
0.8571428571428571,
4,
1,
1,
4,
11,
3,
1,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CCCC%10.O%104.c14ccc%11cc1.N6%11.C69=O.N937.C35.c15ccccc1.C78.c18ccc(C)cc1 | [
402.2307282,
0.2692307692307692,
4,
1,
3,
4,
30,
9,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
NCC1=CC=C(C2=CC=C(CC4CC2)CC1.c14cccc(F)c1F | [
327.179856176,
0.3333333333333333,
1,
2,
3,
3,
24,
5,
0,
2,
0,
2,
1,
0,
1,
0,
0,
0
] |
N#CC(C4=O)C(O)=NC1CC1.c14ccn3n1.c13ccccc1Cl | [
328.072703336,
0.25,
6,
1,
3,
7,
23,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CCCCCCCCCCC3.N13C=CN2C14.C2C.C4CCCC | [
322.334799344,
0.9047619047619048,
2,
0,
1,
2,
23,
15,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
C1=C5C=C2c3ccccc3N3c4ccccc4C1C23.C15CC=c2c3ccccc3n3c2c1c1ccccc13 | [
484.193948768,
0.1111111111111111,
2,
0,
10,
2,
38,
1,
0,
2,
2,
4,
4,
2,
6,
0,
0,
0
] |
CC67.O64.c14nc5cnc1N.c15cccc(C(O)=NC2CCN(C)CC2)c1.c17c(Cl)cccc1Cl | [
499.15418046400004,
0.32,
7,
3,
4,
9,
34,
6,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
C3.c13cccc2c1N1CCCC1CCN2 | [
202.146998576,
0.5384615384615384,
2,
1,
3,
2,
15,
0,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CC8.N689.C9C.C64=O.C14CCN5CC1.[C@H]57C.c17[nH+]c%10no1.c1%10cccs1 | [
363.18492352409004,
0.6111111111111112,
6,
1,
3,
7,
25,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO3.c13ccc(C#N)cc1N=C(O)CC2.c12nc4no1.C4(C)C | [
314.13789043599996,
0.375,
7,
1,
2,
7,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[C@@H]4N=C(O)[C@@H]1COc2ccc(Cl)cc2C1.c14nc3no1.c13ccc(F)cc1 | [
401.094247304,
0.25,
6,
1,
4,
8,
28,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC4.O54.C56=O.C16CC2CC(C1)N28.C78=O.O73.C3(C)(C)C | [
269.162708216,
0.8571428571428571,
5,
0,
3,
5,
19,
2,
0,
1,
2,
3,
0,
0,
0,
1,
2,
3
] |
O=C6C7.S74.c14nnc8s1.N18CCN5CC1.c15ccccc1.N16CCCCC1 | [
403.15005242,
0.5263157894736842,
6,
0,
4,
8,
27,
5,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Br.CCC(N)(CC)CCC5.N456.C43=O.c13ccc(N)cc1.C62C.c12ccccc1 | [
447.188524808,
0.43478260869565216,
4,
4,
2,
5,
28,
9,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ccc3o1.C43C5.N56.C16CCOC1C.N14CCCC1 | [
278.199428072,
0.75,
4,
1,
3,
4,
20,
5,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CC(N)C(O)=Nc1ccc4cn1.N14CCCC3C1.C3(=O)O | [
292.1535405,
0.5,
7,
4,
2,
7,
21,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CCCC2.N2=c1nc(C)cc(C)[nH]1 | [
179.14224754399999,
0.6,
3,
1,
1,
3,
13,
3,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CCC=3CC.C=3C4=O.N14CCc2c(cccc2N=C(C)O)C1 | [
300.183778008,
0.4444444444444444,
4,
1,
2,
4,
22,
4,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
COC1=CC([C@@H]2c3cc4c(cc3[C@H](S7[C@@H]3COC(=O)[C@@H]32)OCO4)=CC6[C@H]15.c17nc[nH]n1.O6C.O5C | [
499.1413211399999,
0.4583333333333333,
10,
1,
6,
11,
35,
6,
0,
2,
2,
4,
1,
1,
2,
0,
1,
1
] |
C=CC4.N64.C67=O.c17ccc%10o1.C9%10.O95.c15ccc2c(c1)C(c1ccc(C)cc1)N8CC2.C8(=O)C(C)C | [
472.236207504,
0.3103448275862069,
6,
1,
4,
6,
35,
8,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
Cc1ccc5s1.C45CN.N43C.C13CCC(C)CC1 | [
266.181669832,
0.7333333333333333,
2,
2,
2,
3,
18,
4,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CC4C.N425.C23.c13ccc(C(=N)S)cc1F.C5C(F)(F)F | [
308.09703239199996,
0.46153846153846156,
2,
1,
1,
7,
20,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1cccc4c1.O64.C6CC7.n17c5nc2ccccc21.[C@@H]5(C)N=C(O)c1cccc(Br)c1 | [
491.12083917200005,
0.23076923076923078,
5,
1,
4,
6,
32,
8,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
O=C3C[n+]1cccc2ccccc21.c13ccccc1Br | [
326.01750255609,
0.058823529411764705,
2,
0,
3,
3,
20,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C=CC3=O.O32.C2CC[Si]1(C)O[Si](C)(CC)O[Si](C)(CC)O1 | [
348.12445358599996,
0.7692307692307693,
5,
0,
1,
8,
21,
7,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CSOONc1nc3cc2c1NCCC2.c13ncccc1C | [
318.115046816,
0.3333333333333333,
6,
2,
3,
7,
22,
5,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
CCC3.N3C(=NC)N2.C2C(O)=Nc1cccnc1 | [
249.15896022799998,
0.4166666666666667,
6,
3,
1,
6,
18,
5,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
O=C3O.C13CC2CCCCC2N14.C14CCCC(C2CC2)C1 | [
291.21982916800005,
0.9444444444444444,
3,
1,
4,
3,
21,
3,
0,
3,
1,
4,
0,
0,
0,
3,
1,
4
] |
CO4.c14ccc2c(c1)OCCN5C2.C56=O.c16cc2n(n1)CCCO2 | [
329.137556088,
0.4117647058823529,
7,
0,
4,
7,
24,
2,
0,
0,
2,
2,
1,
1,
2,
0,
0,
0
] |
Cc1cnc5c(C)c1.c15cc8ncc1Cl.N18CCc2nc7ncc2C1=O.N67.C6(C)(C)C | [
436.1778371,
0.34782608695652173,
7,
1,
4,
8,
31,
3,
0,
0,
1,
1,
0,
3,
3,
0,
0,
0
] |
CO4.C4(=O)C1=C(n2c([Si](C)(C)CBr)cc(O)nc2=O)O[C@H]3[C@H]16.C53.O5[Si](C)(C)C(C)(C)C.O6[Si](C)(C)C(C)(C)C | [
662.1874435339998,
0.7307692307692307,
9,
1,
2,
13,
39,
9,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
O=S3(=O)c1ccc4cc1.N32.c12ccccc1Cl.C4CCO | [
325.05394205199997,
0.2,
4,
2,
2,
6,
21,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
N=C(O)C%10.N7%10%11.C%11C%12.c1%12ccc(Cl)cc1Cl.C7(=O)C8.C18C(=O)N5CC(=O)N13.C5C6.c16ccc(Cl)cc1Cl.C3C94.c19ccccc1.c14ccccc1 | [
752.149066352,
0.2631578947368421,
8,
2,
5,
12,
50,
14,
0,
0,
1,
1,
4,
0,
4,
0,
1,
1
] |
CO4.C43=O.c13c(F)cccc1S5(=O)=O.N56.c16n[nH]c2c(Cl)cccc12 | [
383.014282732,
0.06666666666666667,
7,
2,
3,
10,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C=C(C(C#N)=C(N)NN=C(C(C)=O)C2N)C(C)(C)C.O21.C1C | [
307.20082504000004,
0.5333333333333333,
7,
5,
0,
7,
22,
7,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC1SCCN5C1C.C54=O.c14coc6n1.c16ccccc1 | [
302.108898816,
0.375,
4,
0,
3,
5,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
O=c1cc4nc2[nH]c(=NC5[nH]n12.c14ccccc1.c15ccc(Cl)cc1Cl | [
385.04971539600007,
0.05555555555555555,
6,
2,
4,
8,
26,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC7.O67.C65=O.C15CCN8CC1.c18ncc([N+](=O)[O-])c(=NC4[nH]1.c14ccccc1 | [
385.17500421600005,
0.42105263157894735,
9,
1,
3,
9,
28,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO7.c17cccc(C2=C(O5N(C)CC=N2)c1.c15ccc6cc1.N86.c18ccccn1 | [
386.17427594400004,
0.13043478260869565,
6,
1,
4,
6,
29,
6,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
Cc1nn9c(C)c1N=C(O)C8.c19ccccc1.O58.C56=O.c16ccccc14.N74.C73=O.c13ccco1 | [
458.15901980399997,
0.12,
9,
2,
4,
9,
34,
7,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CN=c1[nH]nc4s1.C4C(O)=NC3.c13ccc(Br)c(F)c1 | [
357.98992232399996,
0.25,
5,
2,
2,
8,
20,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc(C=6[O-])cc1.C1=6C(=O)C(=O)N4[C@H]15.C47.[C@H]17CCCO1.c15ccc(Cl)cc1 | [
410.11645941191006,
0.30434782608695654,
5,
0,
4,
6,
29,
4,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
O=C4O.C143CCCCC1.c13c(F)ccc(F)c1Cl | [
274.057213776,
0.46153846153846156,
2,
1,
2,
5,
18,
2,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CO7.c17ccc5cc1.N65.C6(=O)CCS(=O)(=O)c1cc4ccc18.c14onc(C)c1C.O8C | [
444.135507488,
0.2727272727272727,
8,
1,
3,
9,
31,
8,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1ccccc13.C3CN=C(O)C1Nc2ccccc2S(=O)(=O)N1 | [
345.114712468,
0.23529411764705882,
6,
3,
3,
7,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC4C.c14noc3n1.C3CCN=C(O)N7.c17ccc6cc1.O56.C5(C)(C)C | [
360.216140756,
0.5263157894736842,
7,
2,
2,
7,
26,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1[nH]c(C=O)nc12.c12ccco1 | [
176.058577496,
0.1111111111111111,
4,
1,
2,
4,
13,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
O=C1CCc2cc%10ccc2N1.O9%10.C9C7=O.N765.C6C8.c18ccccc1.c15nc%11cs1.c1%11ccccc1 | [
483.1616626600001,
0.17857142857142858,
6,
1,
5,
7,
35,
8,
0,
0,
1,
1,
3,
1,
4,
0,
0,
0
] |
CC4=O.N435.c15cccc(Cl)c1.c13nc(/C=N\Nc2nc(C)cc(O)n2)cs1 | [
402.0665724,
0.11764705882352941,
8,
2,
3,
10,
27,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
N#CCC4.N475.C7C6.O6C=O.c15ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1 | [
424.09537399199996,
0.21052631578947367,
10,
0,
3,
11,
30,
10,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCCN=C(O)CCN=C(O)N3.c13ccc(F)c(N=C(O)c2ccoc2C)c1 | [
390.17033343599996,
0.3157894736842105,
8,
4,
2,
9,
28,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc(C)c([S@@](=O)C3c1.[C@H]13CCCN5C1.C45=O.O46.C6(C)(C)C | [
351.186814788,
0.631578947368421,
4,
0,
2,
5,
24,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CCCC(C)CC45.N43.C3C.c15cnc2ccccc2n1 | [
271.2048478,
0.5294117647058824,
3,
1,
2,
3,
20,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C=C1[C@@H]2[C@H]8OC=C(C(=O)O)[C@H]2C[C@H]1O.O89.[C@@H]19O[C@H]6[C@@H](O)[C@@H](O)[C@H]15.C6O.O75.C7(=O)C=4.C=4c1ccc(O)cc1 | [
520.1580763359999,
0.44,
12,
6,
4,
12,
37,
7,
0,
1,
2,
3,
1,
0,
1,
1,
1,
2
] |
Cc1c(C(O)=NC2CCCOC2)cnn13.C3(C)(C)C | [
265.179026976,
0.7142857142857143,
5,
1,
2,
5,
19,
2,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
Fc1ccc2ncn3c5nnc3c2c1.c15ccc(Cl)cc1Cl | [
332.00317980400007,
0,
4,
0,
4,
7,
22,
1,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cc1cccc3c1.C53C(C)(C)C.N56.C6C(O)=NCC4=O.N14CCCC1 | [
345.241627232,
0.6,
5,
2,
2,
5,
25,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO6.C6CC5.N15C(=O)C(=O)C=8[C@@H]14.C=8(O)c1ccc2c(c1)OCCO2.c14cc7c(O)c(Br)c1.O7C | [
533.0685288279999,
0.3333333333333333,
9,
2,
4,
10,
34,
7,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
N#Cc1c2ccc(I)c1S(=O)(=O)Cl.O2C(F)(F)F | [
410.8440742639999,
0.125,
4,
0,
1,
10,
18,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC4=O.n14nc(O)c2cc3ccc21.C3 | [
190.07422756,
0.2,
4,
1,
2,
4,
14,
0,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO8.c18cccc2[nH]cc5c12.C5C6=O.O67.C7C4.c14ccccc1 | [
309.136493468,
0.21052631578947367,
4,
1,
3,
4,
23,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
OC7.c17ccc4c5c1.c14cc8cc(O)c1.C8C6.[C@H]16CCCCN1.C5O | [
341.199093724,
0.42857142857142855,
4,
4,
3,
4,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC4C.N453.C5CC6.N62.c12ccc(S(C)(=O)=O)cc1[N+](=O)[O-].C3(C)C | [
357.17222734399996,
0.625,
7,
1,
1,
8,
24,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1noc2nc6cc4c12.C6(C)C.C54=O.N15CCN=C(O)C1(C)C | [
330.16919056399996,
0.5294117647058824,
7,
1,
3,
7,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
CCC4.N42.C253.c15cncc(C)c1.c13ccc(Br)cc1F | [
336.06373889599996,
0.3125,
2,
1,
2,
4,
20,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
[O]CCCC3.c13cccc2c1ccc1ccccc12 | [
249.127940164,
0.2222222222222222,
1,
0,
3,
1,
19,
4,
1,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CO5.[C@H]15CCN4[C@H](C)C1.c14ncnc2c1ncn26.C16CC1 | [
287.174610292,
0.6666666666666666,
6,
0,
4,
6,
21,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
CC4C.c14c5cnn1%10.C65=O.N16CCN8CC1.C8C9.N19CCCC1.c1%10ccc7cn1.C7(F)(F)F | [
464.2511442720001,
0.6086956521739131,
7,
0,
4,
10,
33,
6,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
End of preview. Expand
in Dataset Viewer.
Sequential Attachment-based Fragment Embedding (SAFE) is a novel molecular line notation that represents molecules as an unordered sequence of fragment blocks to improve molecule design using generative models.
Find the details and how to use at SAFE in the repo https://github.com/datamol-io/safe or the paper https://arxiv.org/pdf/2310.10773.pdf.
This dataset is a subset of the original SAFE dataset, made for the purpose of training smaller models.
- Downloads last month
- 44