Pubchem CID
int64 28.3M
56.5M
| SMILES
stringlengths 3
1.87k
|
|---|---|
28,303,523 | C1=CC=C2C(=C1)N=C(N2CCOC3=CC=C(C=C3)Cl)CCCN |
28,303,525 | COC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCCN |
28,303,527 | CC(C)(C)C1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCCN |
28,303,529 | C1=CC=C2C(=C1)C=CC=C2OCCN3C4=CC=CC=C4N=C3CCCN |
28,303,531 | C1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CCCN |
28,303,533 | CC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CCCN |
28,303,535 | C1=CC=C2C(=C1)N=C(N2CCCOC3=CC=C(C=C3)Cl)CCCN |
28,303,537 | CC1=CC(=CC=C1)OCCCN2C3=CC=CC=C3N=C2CCCN |
28,303,539 | CCC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CCCN |
28,303,541 | COC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CCCN |
28,303,543 | C1=CC=C(C=C1)OCCCCN2C3=CC=CC=C3N=C2CCCN |
28,303,545 | CC1=CC(=CC=C1)OCCCCN2C3=CC=CC=C3N=C2CCCN |
28,303,547 | CC1=CC=C(C=C1)OCCCCN2C3=CC=CC=C3N=C2CCCN |
28,303,549 | C1=CC=C2C(=C1)N=C(N2CCCCOC3=CC=C(C=C3)Cl)CCCN |
28,303,551 | C1=CC=C2C(=C1)N=C(N2CCO)CCCN |
28,303,557 | CC1=C(C(=NO1)C)CN2C3=CC=CC=C3N=C2CCCN |
28,303,559 | CC(=C)CN1C2=CC=CC=C2N=C1CCCN |
28,303,561 | C1CCN(C1)CCN2C3=CC=CC=C3N=C2CCCN |
28,303,563 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C#N)CCCN |
28,303,565 | C1=CC=C2C(=C1)N=C(N2CCCO)CCCN |
28,303,567 | CN(C)CCN1C2=CC=CC=C2N=C1CCCN |
28,303,569 | C1CCN(CC1)CCN2C3=CC=CC=C3N=C2CCCN |
28,303,571 | CN(C)CCCN1C2=CC=CC=C2N=C1CCCN |
28,303,573 | C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=CC=CC=C4N=C3CCCN |
28,303,575 | C1COCCN1CCN2C3=CC=CC=C3N=C2CCCN |
28,303,576 | C1=CC=C2C(=C1)N=C(N2CC(=O)[O-])CC[NH3+] |
28,303,577 | C1=CC=C2C(=C1)N=C(N2CC(=O)O)CCN |
28,303,587 | C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCN |
28,303,589 | CC1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCN |
28,303,591 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Cl)CCN |
28,303,593 | C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCN)Cl |
28,303,595 | C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC=C3Cl)Cl)CCN |
28,303,597 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)F)CCN |
28,303,599 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Br)CCN |
28,303,601 | C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)Cl)CCN |
28,303,603 | C1=CC=C2C(=C1)N=C(N2CC3=C(C=C(C=C3)Cl)Cl)CCN |
28,303,604 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C(=O)[O-])CC[NH3+] |
28,303,605 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C(=O)O)CCN |
28,303,607 | C1=CC=C2C(=C1)C=CC=C2CN3C4=CC=CC=C4N=C3CCN |
28,303,609 | C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC=C3Cl)F)CCN |
28,303,611 | C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCN)F |
28,303,613 | CC1=CC=CC=C1CN2C3=CC=CC=C3N=C2CCN |
28,303,615 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)[N+](=O)[O-])CCN |
28,303,617 | C1=CC=C2C(=C1)N=C(N2CC3=CC(=C(C=C3)Cl)Cl)CCN |
28,303,619 | C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC(=C3Cl)Cl)Cl)CCN |
28,303,621 | CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCN |
28,303,623 | CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCN |
28,303,624 | C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)C(=O)[O-])CC[NH3+] |
28,303,625 | C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)C(=O)O)CCN |
28,303,627 | C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCN)C#N |
28,303,629 | C=CCN1C2=CC=CC=C2N=C1CCN |
28,303,631 | CCCN1C2=CC=CC=C2N=C1CCN |
28,303,633 | CCCCN1C2=CC=CC=C2N=C1CCN |
28,303,635 | CCCCCN1C2=CC=CC=C2N=C1CCN |
28,303,637 | CCCCCCN1C2=CC=CC=C2N=C1CCN |
28,303,639 | C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C2CCN |
28,303,641 | C1=CC=C2C(=C1)N=C(N2CC#N)CCN |
28,303,643 | CC(C)N1C2=CC=CC=C2N=C1CCN |
28,303,645 | CC(C)CCN1C2=CC=CC=C2N=C1CCN |
28,303,647 | CC(C)CN1C2=CC=CC=C2N=C1CCN |
28,303,649 | C1=CC=C(C=C1)CCCN2C3=CC=CC=C3N=C2CCN |
28,303,650 | C1=CC=C2C(=C1)N=C(N2CCC(=O)[O-])CC[NH3+] |
28,303,651 | C1=CC=C2C(=C1)N=C(N2CCC(=O)O)CCN |
28,303,653 | CC1=CC(=CC=C1)OCCN2C3=CC=CC=C3N=C2CCN |
28,303,655 | CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCN |
28,303,657 | C1=CC=C2C(=C1)N=C(N2CCOC3=CC=C(C=C3)Cl)CCN |
28,303,659 | COC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCN |
28,303,661 | CC(C)(C)C1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCN |
28,303,663 | C1=CC=C2C(=C1)C=CC=C2OCCN3C4=CC=CC=C4N=C3CCN |
28,303,665 | C1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CCN |
28,303,667 | CC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CCN |
28,303,669 | C1=CC=C2C(=C1)N=C(N2CCCOC3=CC=C(C=C3)Cl)CCN |
28,303,671 | CC1=CC(=CC=C1)OCCCN2C3=CC=CC=C3N=C2CCN |
28,303,673 | CCC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CCN |
28,303,675 | COC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CCN |
28,303,677 | C1=CC=C(C=C1)OCCCCN2C3=CC=CC=C3N=C2CCN |
28,303,679 | CC1=CC(=CC=C1)OCCCCN2C3=CC=CC=C3N=C2CCN |
28,303,681 | CC1=CC=C(C=C1)OCCCCN2C3=CC=CC=C3N=C2CCN |
28,303,683 | CC1=CC=CC=C1OCCCCN2C3=CC=CC=C3N=C2CCN |
28,303,685 | C1=CC=C2C(=C1)N=C(N2CCCCOC3=CC=C(C=C3)Cl)CCN |
28,303,687 | C1=CC=C2C(=C1)N=C(N2CCO)CCN |
28,303,693 | CC1=C(C(=NO1)C)CN2C3=CC=CC=C3N=C2CCN |
28,303,695 | CC(=C)CN1C2=CC=CC=C2N=C1CCN |
28,303,697 | C1CCN(C1)CCN2C3=CC=CC=C3N=C2CCN |
28,303,699 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C#N)CCN |
28,303,701 | C1=CC=C2C(=C1)N=C(N2CCCO)CCN |
28,303,703 | CN(C)CCN1C2=CC=CC=C2N=C1CCN |
28,303,705 | C1CCN(CC1)CCN2C3=CC=CC=C3N=C2CCN |
28,303,707 | CN(C)CCCN1C2=CC=CC=C2N=C1CCN |
28,303,709 | C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=CC=CC=C4N=C3CCN |
28,303,711 | C1COCCN1CCN2C3=CC=CC=C3N=C2CCN |
28,303,712 | C1=CC=C2C(=C1)N=C(N2CC(=O)[O-])C[NH3+] |
28,303,713 | C1=CC=C2C(=C1)N=C(N2CC(=O)O)CN |
28,303,723 | CC1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CN |
28,303,725 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Cl)CN |
28,303,727 | C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CN)Cl |
28,303,729 | C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC=C3Cl)Cl)CN |
28,303,731 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)F)CN |
28,303,733 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Br)CN |
28,303,736 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C(=O)[O-])C[NH3+] |
Subsets and Splits