smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1cc(C(F)(F)F)nn1CC(C)C(=O)NCCCn1nc2c(c1C(F)(F)F)CCC2 | 9,700 |
CC(C)CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccccn1 | 9,701 |
Cc1cc(Nc2ccc(Cl)cc2C)nc(N2CCc3ccccc32)n1 | 9,702 |
Oc1cc(Br)c(I)c(C(F)(F)F)c1 | 9,703 |
CCC(C)(CN)NS(=O)(=O)C1CCS(=O)(=O)CC1 | 9,704 |
c1ccc(CNC2CCCSC2)nc1 | 9,705 |
COCc1nccc(NCc2ccc3c(c2)ncn3C)n1 | 9,706 |
C=CC(=O)Nc1ccc(O)c(C(=O)N2CCCC3(CC2)CC3)c1 | 9,707 |
O=CNN=Cc1ccc(F)c(Br)c1 | 9,708 |
Cc1ccc(NC(=S)Nc2ncc(Cl)cc2Br)cn1 | 9,709 |
O=C(NCc1ccc(Nc2ccncc2)cc1)N1CCC(CO)(CO)C1 | 9,710 |
Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CCC(N)CC1 | 9,711 |
COc1cc(OC)cc(C2=NC(=Cc3ccc(OC)c(OC)c3OC)C(=O)O2)c1 | 9,712 |
Cc1cnc(-c2cccnc2)n1CC1CCN(C(=O)c2ccccn2)CC1 | 9,713 |
CC(=O)N1CCC(NCc2cccc(C)c2)c2ccccc2C1 | 9,714 |
CCCc1nc(C)c(CNC(=O)Cn2cccc2)s1 | 9,715 |
C#CCNC(=O)CC(N)c1ccccc1 | 9,716 |
N#CCc1cc(OC(F)(F)F)c([N+](=O)[O-])cc1O | 9,717 |
O=C(c1ccc(O)c([N+](=O)[O-])c1)N1CCCCC1 | 9,718 |
CCn1ccnc1C(CN)NC(=O)OC(C)(C)C | 9,719 |
Cc1nnc(Cl)n1CC1CCCCC1 | 9,720 |
COC(=O)c1ccsc1NC(=O)Nc1ccc(CN2CCOCC2)cc1 | 9,721 |
CNCCc1c(C)nn(CCCOC)c1C | 9,722 |
Nc1cc(C(=O)Oc2ccc3ccccc3c2Cl)ccc1Br | 9,723 |
Cc1cnccc1-c1nc(C(=O)O)cs1 | 9,724 |
CC(C)(CNC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O | 9,725 |
Cc1nc2nc3c(c(Nc4cccc(F)c4)n2n1)CCCC3 | 9,726 |
CCc1ncncc1C(=O)NC1CC12CCCCC2 | 9,727 |
CC(=O)C(Br)c1cccc(O)c1N | 9,728 |
CCOC(=O)c1c(OCC)ccc(Br)c1Br | 9,729 |
CCc1csc(CNC(=O)N2CCC(c3nc(C(C)C)no3)CC2)n1 | 9,730 |
O=C(Nc1ccon1)c1ccc(OCC2CCCO2)nc1 | 9,731 |
CCC(CC(C)(C)CCl)OC | 9,732 |
COc1ccc(NC(=O)c2ccc(N3CCOCC3)c(F)c2)c(C(F)(F)F)n1 | 9,733 |
CCNC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 | 9,734 |
Cc1ccccc1C(NC(=O)c1cc(-c2cnn(C)c2)no1)C1CC1 | 9,735 |
O=C(N[C@H]1CCCc2ccccc21)c1cn(CCO)nn1 | 9,736 |
Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2SC(C)(C)C)cc1 | 9,737 |
Cc1coc(C)c1C(=O)Nc1cc(Cl)ccc1Cl | 9,738 |
CCC(C)CN(C)CCC(N)c1cccc(Br)c1 | 9,739 |
CC(=O)c1sc(-c2ccc(C)cn2)nc1C | 9,740 |
COc1ccc(OC)c(N/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 | 9,741 |
Cc1ccc(-n2ccnc2)c(C(=O)NCCOCC(F)(F)F)c1 | 9,742 |
COC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 | 9,743 |
CC(C)CC(Cl)c1ccc2c(c1)NC(=O)CO2 | 9,744 |
Cc1ncsc1CN(CC1CCNC1)C(=O)C1CCNC1C | 9,745 |
ClCCCc1nnc(NCc2ccccc2Cl)o1 | 9,746 |
Fc1c(CCCl)cccc1C(F)F | 9,747 |
c1cncc(-c2c[nH]c([C@@H]3COCCN3)n2)c1 | 9,748 |
COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ccc(C(C)=O)cc3)ccc2c1=O | 9,749 |
O=C(c1ncoc1C1CCCO1)N1CC(Nc2ccc(F)cc2)C1 | 9,750 |
Cc1cc(C(=O)O)c(C)n1C1C=CS(=O)(=O)C1 | 9,751 |
CCc1ccc(NC(=O)[C@H](C)N)cc1S(N)(=O)=O | 9,752 |
CCOc1cncc(C(=O)CC2CCCNC2)c1 | 9,753 |
CN(C)C(=O)N1CCC(NC(=O)CCc2ccc(Cl)cc2)CC1 | 9,754 |
CC(C)COc1cccc(C2=C(O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(Cl)c(Cl)c2)c1 | 9,755 |
CCNCCc1nnc(C(F)F)o1 | 9,756 |
CCCN(CCC)C(=O)C1CC(C)CCN1 | 9,757 |
CNC(C)(c1ccncn1)C(F)(F)F | 9,758 |
CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 | 9,759 |
CCNC(=O)NC(=O)CN1CCNCC1c1ccc(CC)cc1 | 9,760 |
CC(C)(Cn1cc[nH]c1=O)C(N)=O | 9,761 |
CCN(Cc1ccc2c(c1)NCC2)C1CC1 | 9,762 |
Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1 | 9,763 |
O=Cc1c(I)ccc(C(=O)O)c1C(F)(F)F | 9,764 |
O=C(O)CC(Sc1ccncc1)C(F)(F)F | 9,765 |
CCOC1CC(NC(CC)c2cccc(OC)n2)C12CCCO2 | 9,766 |
O=C(c1cc2ccccc2[nH]1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 | 9,767 |
Cc1cccc(CSCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 | 9,768 |
CC(=O)N1N=C(c2cccc(O)c2)CC1c1ccc(F)cc1 | 9,769 |
CC(=O)c1ccc(NC(=O)C2CC2C(=O)NCCc2ccccc2)cc1 | 9,770 |
O=C(C(=Cc1ccccc1I)c1nc2ccccc2s1)c1ccccc1 | 9,771 |
CN(C)NS(=O)(=O)Cc1ccccc1N | 9,772 |
Cc1cccc(COC(C)C(=O)N2CCN3C[C@@H](F)C[C@H]3C2)c1 | 9,773 |
Cc1cc(N(CC2CC2)C(C)C)ccc1CO | 9,774 |
COc1cccc(CSc2nc3ccccc3s2)c1 | 9,775 |
CC(CCl)Sc1ncnc2sccc12 | 9,776 |
CCNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 | 9,777 |
CS(=O)(=O)c1ccccc1N1CCCC1CN1CCCC1 | 9,778 |
N=C(NC1CC1)NC1CCN(CC(N)=O)CC1 | 9,779 |
CCCCOC(=O)c1cccc(N2C(=O)C(SCc3ccco3)=C(N3CCC(C)CC3)C2=O)c1 | 9,780 |
CC(C)(C)C(O)CNC(=O)C(=O)Nc1cccc2c1CCCC2 | 9,781 |
Cc1cccc2c1OCCCC2Nc1cnn(C)c1C | 9,782 |
CC(=O)c1cc(OC(F)(F)F)cc(C)c1C(F)F | 9,783 |
CCOC(=O)CCCNC(=O)CC(C)C1CCCNC1 | 9,784 |
Cc1ccc(-c2ncccc2NC(=O)N2CCN3CCC2C3)s1 | 9,785 |
O=C(NC1CC(O)C1)c1ccncc1Cl | 9,786 |
CCN(C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC)c1ccccc1 | 9,787 |
Cc1cccc(OC[C@]2(CNC(=O)c3cnccn3)C[C@@H](O)[C@@H](O)C2)n1 | 9,788 |
O=C(NCc1cocn1)c1cccnc1 | 9,789 |
CCc1cccc(C)c1NC(=O)C(C)n1ccc2cc(F)ccc21 | 9,790 |
Cc1cc(-c2nc3ccc(N)cn3c2CN2CCC(C)CC2)ccc1Cl | 9,791 |
COCCNC(=O)CNC(=O)c1cc(N)n[nH]1 | 9,792 |
Cn1cc(Br)c(NC(=O)NC2(C)COC2)cc1=O | 9,793 |
CCn1cc(N2CCC(NC)C2=O)cn1 | 9,794 |
COc1cccc(C2CCN(C(=O)Cn3nc(C)c4cccnc43)CC2)c1 | 9,795 |
CCCN(CCC)c1ccc(NC(=O)Cc2ccccc2)nn1 | 9,796 |
O=C(O)c1ccc(C(=O)N(Cc2cccc(O)c2)CC2CC2)cn1 | 9,797 |
COc1cccc(C=CC(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c1 | 9,798 |
COc1nc2c(C)cccc2cc1-c1noc(-c2ccco2)n1 | 9,799 |
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