zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC000298759078 | C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CCC(Oc2ccc(F)cc2F)CC1 |
ZINC001245385751 | CCc1cc(-c2cccc(C(C)(C)N)c2)cc(OC)c1C(=O)OC |
ZINC000599194345 | Cc1nn(CCc2nc([C@@H](C)c3cnccn3)no2)c(C)c1[N+](=O)[O-] |
ZINC001201085662 | O=C1CCc2ccc(NC(=S)Nc3cc(Cl)ccc3Cl)cc2N1 |
ZINC000918337357 | Cc1ccc(C(=O)NNC(=O)c2c(C)oc3ncnc(O)c23)c(O)c1 |
ZINC000395145520 | CCC[C@H]1CCCCN1[C@@H](CN)CCC1CCCCC1 |
ZINC000248557719 | COCc1noc([C@@H](C)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1 |
ZINC001732030712 | CC/C=C/CCN1[C@H]2CC[C@H]1CN(C(=O)c1ccnnc1)C2 |
ZINC001494985229 | CCCC[C@H](C)C(=O)N[C@H](C)CNC(=O)c1nc2ncccn2n1 |
ZINC001814150179 | COc1nccc(C(=O)N[C@@H]2CCc3nc(NC(=O)CCc4ccccc4Cl)sc3C2)c1F |
ZINC001327175207 | COC(=O)Cc1ccccc1CNC(=O)C(=O)N1CCOCC2(CC2)C1 |
ZINC000450730199 | CC(C)c1nc([C@@H]2CCCCCN2C(=O)c2ccnc(OC(F)F)c2)no1 |
ZINC000162732271 | CC(=O)CC(=O)N[C@@H](C)C(=O)N1CCCC1 |
ZINC000929799385 | CCc1cc(CC(=O)Nc2ccc3n[nH]cc3c2)n(C)n1 |
ZINC000628186479 | CN(C)c1c(CN2CCC(O[C@H]3CCOC3)CC2)ccc(F)c1F |
ZINC000907137657 | CC[C@H]1CN(C(=O)CC2(O)CCOCC2)CC[C@H]1NC(=O)OC(C)(C)C |
ZINC000852076467 | Cc1cccc(CN(C)C[C@@](O)(C(N)=O)c2ccccc2)c1C |
ZINC001324311004 | CCNC(=O)NCCNC(=O)c1cnc2c(c1)c(C1CC1)nn2-c1ccccc1 |
ZINC000364821122 | Cc1cc(NC(=O)C(=O)Nc2cccc3c2OCC[C@H]3O)c2cccnc2c1C |
ZINC001679665855 | CC(C)(CCO)CNC(=O)NCC1(c2ccc(Cl)cc2Cl)CCCC1 |
ZINC000566057321 | Cc1ncccc1OC[C@@H]1CCCN1C(=O)c1ccnc(-n2cccn2)c1 |
ZINC001514113296 | CCC1CCN(c2nnc(CCc3ccccc3)n2C[C@H](C)N2CCOCC2)CC1 |
ZINC001237753021 | COc1cc(N2CCN(Cc3cc(Cl)cc(C#N)c3)CC2)ccc1Cl |
ZINC001493567437 | Cc1ccoc1C(=O)N[C@@H](CNC(=O)CCc1cn[nH]c1)C1CC1 |
ZINC000251258180 | CC[C@]1(C(=O)O)CCN(C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2)C1 |
ZINC001737913582 | CC(C(=O)NCCCN(C(=O)c1ccoc1C)C(C)C)=C1CCC1 |
ZINC000987881077 | CN(C[C@@H]1CCN(C(=O)CCc2nc[nH]n2)C1)C(=O)[C@@H]1CCC(=O)N1 |
ZINC001669020227 | COc1ccc([C@@H](NC(=O)NCC2(N3CCCCC3)CCCCC2)C(F)(F)F)cc1 |
ZINC001656074229 | CN(C)S(=O)(=O)c1ccc(=O)n(C[C@@H]2C[C@]3(CCN(C(=O)OC(C)(C)C)C3)CO2)c1 |
ZINC001575588907 | C[C@@H](CNC(=O)[C@@H]1CCCN1Cc1cnn[nH]1)N(C)C(=O)CCn1cccc1 |
ZINC000299891680 | CC(C)NC(=O)[C@H](C)N1CC[C@H](C)[C@@H](O)C1 |
ZINC000651060460 | CO[C@H](CNC(=O)[C@@H]1CCO[C@H]1c1ccncc1)c1ccccc1 |
ZINC001674397130 | CO[C@H](c1ccc(F)cc1)[C@@H](C)NC(=O)Nc1ccc(Oc2cccc(C(N)=O)c2)cc1 |
ZINC000672485292 | O=C(NC[C@H](O)Cc1ccccc1)[C@H]1CCc2c(Cl)cccc21 |
ZINC000485178991 | CC[C@H](C)n1ncc(NC(=O)C(=O)N(CCO)[C@@H]2CCO[C@H]2C)c1C1CC1 |
ZINC000986232621 | CC(=O)Nc1cccnc1C(=O)N1CC[C@@H]2CN(C(=O)C3(C)CC3)C[C@@H]2C1 |
ZINC001688845665 | CC1(C(=O)N2CCC[C@@H]2CNC(=O)CCOCC(F)(F)F)CC1 |
ZINC000590634741 | CN1CCN(CC(=O)N(C)c2ccc(NC(=O)N3CCC[C@@H]3Cc3ccc(F)cc3)cc2)CC1 |
ZINC000722018032 | C=CCCC(=O)N[C@@H]1COCC[C@@H]1NCC |
ZINC001281322277 | COCCN(CCNC(=O)/C=C\C(C)(C)C)C(=O)c1nc(C)c[nH]1 |
ZINC000009681592 | CCOc1ccc(N(CCC#N)C(=O)CN(C)c2ccccc2)cc1 |
ZINC000623322794 | C[C@@H](CC(=O)NC[C@H]1CCc2cccnc21)N1CCc2ccccc21 |
ZINC001392161950 | C[C@@H]1CN(C(=O)COC(C)(C)C)CC[C@@H]1NCC(=O)N1CCCC1 |
ZINC000431140301 | O=C(C1CCN(c2cnccn2)CC1)N1CCC[C@H]1c1ccc(Br)c(F)c1 |
ZINC001144389378 | C=C(Cc1ccccc1)C(=O)Nc1ncc(C)c(C)n1 |
ZINC001006606522 | CC(C)(C)n1ncnc1CN1CCC[C@@H](NC(=O)C2CCCCC2)C1 |
ZINC000717918637 | NC[C@@H](CC(=O)c1cnc2n1CCC2)C1CCCC1 |
ZINC001386109955 | C[C@H](OC[C@@H]1CCCO1)C(=O)N[C@H]1[C@@H]2CN(C(=O)c3cnco3)C[C@@H]21 |
ZINC001806907202 | O=C(CN1CCOCC1)NC[C@H]1CCN(C(=O)c2cc(=O)nc3cccnn23)[C@H]1c1cccnc1 |
ZINC000608466120 | CCC[C@@H](NC(=O)NCc1nnnn1C1CC1)c1cccc(C(F)(F)F)c1 |
ZINC000061711216 | CNCc1c(Cl)cccc1N1CC[C@H](O)C1 |
ZINC000785345713 | C[C@@H](Oc1cccc(Cl)c1)C(=O)NNC(=O)Cc1nnc(-c2ccccc2)n1C |
ZINC000616304777 | O=C(N[C@H]1CCCC(F)(F)[C@@H]1O)c1ccc2c(c1)CCOC2 |
ZINC001652474390 | CCCOc1c(OC)cc(CCN[C@@H](C)[C@H]2CC3CCC2CC3)cc1OC |
ZINC001461140201 | C=CCOc1c(Cl)cc(CNc2cc(-c3ccccc3C)nn2CCO)cc1OC |
ZINC001323611466 | COC(=O)[C@@H]1CC12CCN(C(=O)C(=O)N[C@@H]1C[C@H](C)N(C3CC3)C1)CC2 |
ZINC001229402574 | CCCCC[C@H](C)Oc1c(C(=O)OCC)cnc(O)c1Cl |
ZINC000562715421 | Cc1c(NC(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)nnn1C |
ZINC000746596472 | CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3n[nH]cc3c2)c2ccccc2C1 |
ZINC000859366561 | CCN(CCNC(=O)c1cc(S(N)(=O)=O)cc(F)c1C)C(C)C |
ZINC000627885740 | Cc1nc(-c2ccccc2)sc1NC(=O)C(=O)N[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C |
ZINC000091222733 | CC[C@@H](COC)NC(=O)N[C@@H](CS(C)(=O)=O)c1ccccc1 |
ZINC001251837231 | CN1C(=O)C[C@@H](C(=O)OCc2nnnn2-c2ccc(C(F)(F)F)cc2)c2ccccc21 |
ZINC000356651660 | COc1ccc(CC(=O)N[C@@H](CO)C[C@H](O)C(C)(C)C)c(F)c1 |
ZINC000056484652 | O=C(NCCN1CCOCC1)NCc1cccc(NC(=O)c2ccncc2)c1 |
ZINC000714741155 | O=C(NC1CC(C2CC2)C1)[C@H]1CCCN1 |
ZINC000633756865 | C=CC(C)(C)C(=O)N(C)Cc1ccc(Br)cc1F |
ZINC000764869852 | CNC(=O)c1cccc(CCNC(=O)C(=O)OC(C)(C)C)c1 |
ZINC001354478337 | C[C@H]1CN(C(=O)COc2ccc(Oc3ccccc3)cc2)[C@@H](c2ccccc2)CO1 |
ZINC000967698350 | CC[C@H](F)C(=O)N1CCC2(CC1)CN(C(=O)[C@@H]1C[C@H]1CC)CCO2 |
ZINC000344159301 | CCCN(CC)c1ccc(C(=O)NCC(=O)NCC#N)cn1 |
ZINC000477699109 | COCCN1CCC(NC(=O)C(=O)N2CCC[C@@H](OCC3CC3)C2)CC1 |
ZINC000192328576 | C[C@@H]1CSCCN(C(=O)N[C@@H](CCN(C)C)C(C)(C)C)C1 |
ZINC001109395441 | C=CCNC(=O)[C@H](C)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1c(Cl)n[nH]c1CC |
ZINC000659075160 | CN(C)CCN(CCN(C)C)C(=O)C(=O)Nc1ccc([C@@H]2CNCCO2)cc1 |
ZINC001432152340 | Cn1nc(C(=O)NC2(CNC(=O)c3cocn3)CC2)cc1C(F)F |
ZINC001024998345 | O=C(c1cnc2cc[nH]c2c1)N1CCCC[C@@H]1CNCc1cnon1 |
ZINC000344334600 | CCO[C@@H]1C[C@@H](N[C@H]2CC(=O)N(C(C)C)C2)C12CCC2 |
ZINC000848283455 | C#C[C@H]1CCCN(C(=O)CCc2cnn(C)c2C)C1 |
ZINC001580564270 | Cc1c[nH]c(C(=O)N2[C@H]3CC[C@H]2CN(Cc2ccccc2-c2nn[nH]n2)C3)n1 |
ZINC001319351204 | Cn1cc(C(=O)NCC2(NCCOCC(F)(F)F)CCCC2)nn1 |
ZINC001796145543 | COc1ccc(/C=C/C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cccc3nc[nH]c23)c(F)c1 |
ZINC001726891710 | CC[C@@H](C)c1nnc(N(C)CCCC(=O)NC)n1CC1CN(C(=O)OC(C)(C)C)C1 |
ZINC000480356009 | O=S(=O)(CCNCc1ccc(-c2cccc(F)c2F)o1)NCc1ccccc1 |
ZINC001669869336 | CC(C)(C)OC(=O)N1CC2(CCN2C(=O)Nc2ccc(C(C)(C)C)nn2)C1 |
ZINC000942162920 | C[C@H]1CN(CC(N)=O)CC[C@H]1NC(=O)c1ccnc(-c2ccco2)c1 |
ZINC000135073687 | C[C@@](O)(CNC(=O)C(=O)Nc1cccc(-c2cccs2)c1)c1ccc(F)cc1 |
ZINC001255718322 | CCC1(O)CCN([C@@H]2CCC[C@H](C(F)(F)F)C2)CC1 |
ZINC000767356165 | O=C(O[C@@H]1CCCNC1=O)[C@H]1CCCN(c2ncnc3sccc23)C1 |
ZINC000145280654 | CCc1ccc2cc(C(C)=O)ccc2c1 |
ZINC000541591781 | Cc1nc([C@H]2CCCCCN2C(=O)Nc2cccc(-n3cnnn3)c2C)no1 |
ZINC001252508462 | CCCCOC[C@@H](O)CNc1c(C)cnn1-c1ccccc1Cl |
ZINC000715735848 | C=CC[C@H](C)[C@H](O)COC1CCNCC1 |
ZINC000429371958 | CCN(C[C@@H](O)C(F)(F)F)C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1 |
ZINC000961675822 | CNC(=O)CN1C[C@H]2[C@H](NC(=O)C3(C)CCCCC3)[C@H]2C1 |
ZINC001287618178 | Cc1ccc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C(=O)N2CCCC2)c2ccccc2)cc1 |
ZINC000607257250 | CCN1CCC(NC(=O)C(=O)Nc2cc(Cl)ccc2SCC(F)(F)F)CC1 |
ZINC000313197834 | CCNC(=O)C(C)(C)NC(=O)c1ccc(C)c(Br)c1 |
ZINC000660214661 | COc1ncc(Br)cc1CN1CC[C@@H](C(C)(C)C)[C@H](O)C1 |
ZINC000810054697 | Cc1cc(C(=O)N2CCOCC2)ccc1N(C)C(=O)OC1CCOCC1 |
Subsets and Splits