smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCCCn1/c(=N\C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 | 2,700 |
CCNC(c1ccsc1)c1ccc(F)c(Br)c1 | 2,701 |
CCN(CC)C(=O)c1ccc(NC(=O)CN2CCCC2c2nc3ccccc3s2)cc1 | 2,702 |
CC(=O)Nc1cc2ccccc2nc1C1CCN(C(=O)c2cccnc2)CC1 | 2,703 |
CC(C)n1nccc1N1C(=O)CN(Cc2ccc(C(F)(F)F)cc2)C1=O | 2,704 |
O=C(Cc1coc2cc3c(cc12)CCC3)OCC(=O)c1ccc[nH]1 | 2,705 |
CCS(=O)(=O)CC(=O)N(c1ccc(Cl)c(Cl)c1)C(C)C | 2,706 |
CCNC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC | 2,707 |
COc1cccc2c1ccn2CCCCO | 2,708 |
O=C(COc1ccccc1)Nc1nc(-c2ccc(Br)s2)cs1 | 2,709 |
CNC(C#N)CCN(C)CC1CCN(C)C1 | 2,710 |
C[C@@H]1c2ccccc2O[C@@H]1CNC(=O)Cc1ccccc1C(N)=O | 2,711 |
O=C(NCCCO)c1sccc1Cl | 2,712 |
COc1ccccc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1 | 2,713 |
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccco2)cc1C(C)(C)C | 2,714 |
CCC(C)CN(CC)c1cc(NN)nc(N)n1 | 2,715 |
CCCCC(NC(C)CCc1ccccc1F)C(=O)O | 2,716 |
CC/C(C(=O)O)=C(\C)c1sccc1C | 2,717 |
CCC(N)(CC)c1nc(C)c(-c2ccccc2)[nH]1 | 2,718 |
CN(C(=O)C(C)(C)C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 | 2,719 |
CCN1OC2(CCN(C(=O)Nc3cc(F)ccc3F)CC2)CC1=O | 2,720 |
COC(=O)c1ccccc1NC(=O)NCCOc1ccc(F)c(F)c1 | 2,721 |
COC(=O)c1cccc(NC(=O)C(C)(C)C(=O)Nc2cccc(C#N)c2)c1 | 2,722 |
COc1ccc(C2CCCCCN2C(=O)c2cn([C@@H]3CC[C@H]3O)nn2)cc1 | 2,723 |
O=[N+]([O-])c1ccc(O)cc1CO | 2,724 |
Cc1ccc(C=CC(=O)c2ccc3nccnc3c2)o1 | 2,725 |
Nc1cccc(OCCNC(=O)c2ccco2)c1 | 2,726 |
O=[N+]([O-])c1cc(F)c(OC(F)(F)F)cc1CCl | 2,727 |
Cc1ccc2cc(CN(CCCO)C(=O)NC3CCCCC3)c(=O)[nH]c2c1C | 2,728 |
O=C(NCCc1ccccc1)c1nc(COc2ccc3c(c2)OCO3)no1 | 2,729 |
O=S(=O)(Cc1ccc(F)cc1)c1ncc(CN(CCN2CCOCC2)C(=S)NC2CC2)n1Cc1ccccc1 | 2,730 |
CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cncc3ncn(C)c13)C2 | 2,731 |
Cc1sc2[nH]c(CCC(=O)N3CCC(C(=O)O)C3)nc(=O)c2c1C | 2,732 |
CCOC(=O)[C@@H]1CSC2C3SC[C@@H](C(=O)OCC)N3CCN21 | 2,733 |
Cc1ccc(Cl)cc1NC(=O)C1CC1C(=O)NCCN(C)C | 2,734 |
COc1ccccc1NC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCCC1 | 2,735 |
CCC1(Cc2cc(F)ccc2Br)CNC1 | 2,736 |
CCC1CCCN(C(=O)NCCNS(C)(=O)=O)CC1 | 2,737 |
CC1CCc2c(C(=O)NC[C@H]3CCCN3S(C)(=O)=O)csc2C1 | 2,738 |
CCCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C(C)C | 2,739 |
CC=CC(=O)N1CCOC(CO)C1 | 2,740 |
CC(=O)c1cccc(N(CCC(=O)NCCC(C)C)C(C)=O)c1 | 2,741 |
CC1(C)CN(C(=O)C2CC23CC3)CC2(CNC2)O1 | 2,742 |
O=C(NS(=O)(=O)c1cccnc1)C1CCCN(C(=O)N2CCCC2)C1 | 2,743 |
O=C(N1CCCC1)C1(O)CCCN(c2ncnc3ccc(F)cc23)C1 | 2,744 |
CCN(C(=O)CNC(=O)Cc1cccc(C)c1)c1ccccc1 | 2,745 |
COc1cc(NCC(=O)Nc2cccc(C)c2C)cc(OC)c1OC | 2,746 |
CCOC(=O)Cc1c(CBr)ccc(Br)c1Br | 2,747 |
Cc1cc(OCC(=O)O)ccc1NC(=O)COc1cc(C)c(Cl)c(C)c1 | 2,748 |
O=Cc1cc(Cl)cc(C(F)F)c1C(O)C(=O)O | 2,749 |
CC(C)Oc1ncnc(N(C)CC2CC2)c1N | 2,750 |
NCCOC(=O)N1CCCC1 | 2,751 |
O=C(NCCC(=O)N1CC=CC12CCCC2)c1ccco1 | 2,752 |
Oc1cc(F)cc(OC(F)(F)F)c1 | 2,753 |
O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccccc1Cl | 2,754 |
O=C(NCc1csc(-c2ccccc2)n1)c1ncc(-c2ccccc2)o1 | 2,755 |
O=C(O)/C=C/c1ccc(F)c(I)c1Br | 2,756 |
Cc1cccnc1-c1nc(Cl)c(F)c(Cl)n1 | 2,757 |
Cc1cc(Nc2cccc(Cl)c2Cl)nc(N2CCC3(CC2)OCCO3)n1 | 2,758 |
COC(=O)c1ccc(S(=O)(=O)N(C)C(C)C(=O)O)cc1OC | 2,759 |
O=C(COCC(F)(F)F)NCc1ccc(C2CCC2)cc1 | 2,760 |
CN(C)C(=O)COc1ccc2c(c1)CC[C@@H]2N | 2,761 |
Cc1nnc(CCNC(=O)Nc2cccc(Cl)c2)o1 | 2,762 |
Cc1cc(C)n2c(SCC(=O)N(c3ccccc3)C3CCCCC3)nnc2n1 | 2,763 |
O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccns1 | 2,764 |
O=C(CCl)c1c(Br)ccc(C(F)(F)F)c1O | 2,765 |
COc1cc(/C=C/C(=O)CC(=O)/C=C/C2CC=C(O)C(OC)C2)ccc1O | 2,766 |
CCOC(=O)c1c(Cl)ccc(CBr)c1Cl | 2,767 |
CC(Br)C(=O)c1cccc(F)c1F | 2,768 |
CCC(C)(C)NCc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 | 2,769 |
COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 | 2,770 |
CC1(C)CCCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1C#N | 2,771 |
CC(C)(CCl)C(=O)N1CCC(NC(=O)COc2ccccc2)CC1 | 2,772 |
COc1ccc(Cc2ncc(I)c(N)n2)cn1 | 2,773 |
CCN1CCCN(C(=O)C2CCCC(F)(F)C2)CC1=O | 2,774 |
CC(N)CCC(=O)N1CCN(c2cccs2)CC1 | 2,775 |
Cc1coc(C)c1C(=O)NC1CCCCCCCCCCC1 | 2,776 |
CC(=O)N1CC(C(=O)Nc2ccc(-c3nncn3C)cc2)C1 | 2,777 |
COc1cc(C)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC | 2,778 |
O=C(O)CCNc1ccc(Br)nn1 | 2,779 |
CCCNC(COC)c1cncc(Br)c1 | 2,780 |
CC(C)c1cc(C(=O)NCCn2ccnc2)nn1C(C)(C)C | 2,781 |
CCOC(=O)C1CCN(C(=O)N2CCCC(NC(=O)Cc3ccc(OCC)cc3)C2)CC1 | 2,782 |
CCC1(C)NC(=O)N(NC(=O)CN2CCC3(CCCCC3)C2)C1=O | 2,783 |
COc1cccc(-n2c(N3CCC(C(=O)NCCN4CCCC4)CC3)nc3ccsc3c2=O)c1 | 2,784 |
CC(CCc1ccccc1)NC(=O)c1c[nH]c2ccccc12 | 2,785 |
CCc1cc(NCc2cccc(CS(N)(=O)=O)c2)nc(CC)n1 | 2,786 |
CN(c1ccc(OCC(=O)OCc2ccccc2Cl)cc1)S(=O)(=O)c1cccs1 | 2,787 |
Fc1ccccc1-c1ccc(CNCC(c2ccco2)N2CCCC2)o1 | 2,788 |
N=C(NO)c1cc(Cl)cc(C=O)c1C(F)(F)F | 2,789 |
CN(CCNC1CCCCC1)Cc1cnn(C)c1 | 2,790 |
CCC1CN(C(=O)c2cc(Cl)c(O)cc2C)CC(C)S1=O | 2,791 |
O=C(CCN1CCc2ccccc21)NCc1cnn2ccccc12 | 2,792 |
CC(CNc1ccccc1)SCC1CCCC1 | 2,793 |
CCn1cc(C(=O)Nc2ccc(F)c(C)c2)c2cccnc21 | 2,794 |
Cc1nc(C(=O)N2CCCCC2C#N)cs1 | 2,795 |
CCOC(=O)Cc1cc(F)c(OC(F)(F)F)cc1C(F)(F)F | 2,796 |
Cc1cc(S(=O)(=O)NC(C)(C)C(=O)O)sc1Cl | 2,797 |
CCn1c(CN2CCCC2)nnc1C1CCN(C(=O)CNC)CC1 | 2,798 |
Cc1cccc2ccnnc12 | 2,799 |
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