zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC000963894466 | Cc1nn[nH]c1C(=O)N[C@@H](C)c1ccc(CNC(=O)[C@H]2C[C@H]2C(N)=O)cc1 |
ZINC000813079488 | Cc1cccc(C(C)C)c1NNC(=O)N[C@H]1CCN(C)C1=O |
ZINC001294967923 | O=C(Cc1coc2c(F)c(F)ccc12)Nc1ccc(CCO)cc1 |
ZINC001620963247 | Cc1nc2ccccn2c1CNc1ccc2c(c1)nc(C(F)(F)F)n2[C@@H](C)CO |
ZINC000107376032 | CS(=O)(=O)[C@H](CN)C1CCCCC1 |
ZINC001154118261 | COc1ccc2c(=O)cc(C(=O)Nc3cccc(F)c3N3CCCCC3)[nH]c2c1 |
ZINC001000031334 | C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCc1cn([C@H]2CCN(CCCC)C2)nn1 |
ZINC000300853439 | CCCCN(C)c1ncncc1CCl |
ZINC001234964096 | COC(=O)c1cc(CN2CCC[C@@]3(COCCN(c4cccc(F)c4)C3)C2)ccc1OC |
ZINC000342185562 | CC(C)C(=O)NCCNC(=O)c1nccnc1Sc1ccccc1 |
ZINC000772249145 | Cc1ccc(COC(=O)[C@@H](NC(=O)COc2ccccc2)C(C)C)nc1 |
ZINC001628369683 | Cc1ccccc1[C@H](NC(=O)[C@@H](C)[C@@H]1CCC(=O)N1)C1CCC(C)CC1 |
ZINC000438405206 | COC(=O)c1cc(NC(=O)N2CCC(C(=O)OC(C)(C)C)CC2)c(OC)c(OC)c1 |
ZINC000405983842 | CC[C@@H]1N=C(N[C@]2(C)CCN(Cc3ccccc3)C2)S[C@@H]1CC |
ZINC001573724332 | CCC[C@H](C(=O)O)S(=O)(=O)NCC[C@@]1(O)CCOC1 |
ZINC000730729740 | COc1ccc(N=C2S[C@@H](CC(=O)Nc3cnccn3)C(=O)N2Cc2sccc2C)cc1F |
ZINC000293028156 | CCn1nc(C)c(CC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)c1C |
ZINC001301446381 | COCC[C@@](C)(O)Cn1c(-c2ccccn2)nnc1N1CCc2ccccc21 |
ZINC001252658179 | O[C@H](CN[C@H]1CCN(Cc2ccccc2Br)C1)COCc1ccco1 |
ZINC000238074709 | O=C(NCc1cccc(CN2CCCCCC2)c1)c1cn(C2CCNCC2)nn1 |
ZINC000036722280 | COc1ccc(N)cc1COc1ccc(Cl)cc1 |
ZINC001393306988 | COCc1nocc1C(=O)N1CC[C@H]1CNC(=O)CC(C)(C)O |
ZINC001342556156 | CCn1c(-c2ccnn2C)nnc1N1CCN(C(=O)CC2CCCCC2)CC1 |
ZINC001226485517 | C[C@H]1CCCN(C(=O)OC[C@H]2CCCCN2C(=O)NCC2CC(C)(C)C2)C1 |
ZINC000754244486 | COc1ccc(N2CCN(C[C@H](O)CN[C@H](C)[C@H](OC)c3ccccc3Cl)CC2)cc1 |
ZINC001738549143 | Cc1c(C(=O)NC/C=C\CNC(=O)c2cnco2)ccn1C |
ZINC000726352630 | Cc1ccc(C)c(C(=O)CCC(=O)NS(=O)(=O)C[C@@H]2CCCCO2)c1 |
ZINC000358847675 | NC(=O)[C@@H]1CCCN1CCCNC(=O)Cc1ccc(N)cn1 |
ZINC001749908642 | COCCNC(=O)[C@@H]1CC[C@@H](C)N(c2nnc(C3CCCC3)n2C[C@]2(O)CCOC2)C1 |
ZINC001418473278 | C[C@H](C(=O)NCCN(C)CCc1ccc2c(c1)OCCO2)C1CCC1 |
ZINC001394587945 | CN1C[C@@H](C(=O)NC[C@@H](CO)NCc2ccnn2C)CC1=O |
ZINC000061474766 | N#Cc1ccc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)cc1 |
ZINC001411743073 | CCN(CCNC(=O)c1cccnc1OCCO)C1CC1 |
ZINC001236051238 | c1ccc(COc2nc(N3CCOCC3)ncc2-c2ccnn2Cc2ccccc2)cc1 |
ZINC001080610771 | CCN(C(=O)[C@H](C)CC1CCCC1)C1CN(C(=O)c2[nH]nnc2C)C1 |
ZINC001467257731 | COC(=O)c1cc(NC(=O)NCC(C)(C)c2ccc(Cl)cc2)c(Cl)cc1NC(C)=O |
ZINC001098071976 | O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2CCOC1CCCCCC1)c1cnon1 |
ZINC001113345758 | C[C@@H]1CCN(CC(=O)N2CCN(CC(=O)NCC3CC3)CC2)C1 |
ZINC000469364609 | N#Cc1ccc(CCC(=O)NC[C@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)cc1 |
ZINC000675226751 | CCC(CC)CC(=O)N1CCN(Cc2nccn2CC)CC1 |
ZINC000962858798 | Cc1cc(C(=O)N2CCC[C@@H]3[C@@H]2CCN3C(=O)CC2CCC2)n(C)n1 |
ZINC000547990586 | CCNC(=O)c1cccc(NC(=O)N[C@@H]2CCC[C@@H]2CCO)c1 |
ZINC001305856199 | Cc1cn2ccc(C(=O)N3CCC4(CCC[C@@H]4CNC(=O)OC(C)(C)C)CC3)cc2n1 |
ZINC000279542771 | CCc1csc(CC(=O)N2CCO[C@@H](c3ccccc3Cl)C2)n1 |
ZINC001609777280 | C[C@@H](NC[C@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1OCC(=O)O |
ZINC000772180731 | COc1ccc(NNC(=O)c2ccnc(OC3CCCCC3)c2)c([N+](=O)[O-])c1 |
ZINC000979824634 | Cc1cc(OCC(=O)N2C[C@@H]3CC[C@@H](NC(=O)C(N)=O)[C@H]3C2)no1 |
ZINC001300907785 | C=C(C)CN(CC)c1nnc(-c2ccccc2F)n1CCc1sc(C)nc1C |
ZINC001130607900 | C#CCCN[C@@H]1CN(C(=O)[C@H](C2CC2)N(C)C)C[C@H]1c1cn(C)cn1 |
ZINC000938319755 | CN1C[C@@H](C(=O)N2CC[C@H](NC(=O)C(C)(C)c3cnc[nH]3)C2)NC1=O |
ZINC001273015726 | COc1cc(CN2CCC[C@@]23CCN(C)C3=O)ccc1F |
ZINC001248815126 | CC(C)(C)OC(=O)N1CC[C@H]2CN(Cc3ccc(F)c4cc[nH]c34)C[C@H]21 |
ZINC001073166299 | CC[C@@H](C(=O)N1CCC(C)(NC(=O)[C@@H](C)SC)CC1)N(C)C |
ZINC000584673256 | CN(C)C(=O)COc1ccc(NC(=O)N[C@@H](CCO)c2ccc(Cl)cc2)cc1Cl |
ZINC001366170946 | CCN(C)C(=O)CN1CCC[C@H](CNC(=O)c2sccc2F)C1 |
ZINC000807495948 | CC(C)(C)OC(=O)N1CC[C@@]2(CCCN(C(=O)C(=O)Nc3ccc(Cl)c(F)c3)C2)C1 |
ZINC000801555874 | CC(C)(C)OC(=O)N1CCN(Cc2nccc(N)n2)[C@H](c2cccc(Cl)c2)C1 |
ZINC001566715761 | C=CCCCN[C@H](CNC(=O)c1c(C)oc(C)c1C)C1CC1 |
ZINC001838829063 | CCOCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1occc1NC(=O)OC(C)(C)C)CCO2 |
ZINC001693406947 | Cc1nn(-c2ccccc2)c(C)c1Cn1c(C(=O)NC(C)C)nnc1N1CCO[C@H](C#N)C1 |
ZINC001317382775 | CC[C@H](F)CN(C)[C@@H]1CCCN(C(=O)c2cccc3nc(C)[nH]c23)C1 |
ZINC000398281454 | Cc1cc(N)cc(C)c1S(=O)(=O)NC[C@@H]1CNC(=O)C1 |
ZINC000447875657 | O=C1CCCCN1CC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)c(F)c2)CC1 |
ZINC001595866710 | C=CCSCCn1c(-c2cccn2C)nnc1N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](CC2CC2)C1 |
ZINC001008797156 | Cc1cc(C(=O)N2C[C@H]3C(CNC(=O)c4ccc(C)n4C)[C@@H]3C2)co1 |
ZINC001786301466 | CCCNC(=O)CCC(=O)Nc1ccc(C2(NC(=O)c3cc(Cl)nc4n[nH]cc34)CCC2)cc1 |
ZINC000321039153 | C=CCC[C@H](NC(=O)[C@@H]1COC[C@@H]1NC)C(=O)O |
ZINC001312725122 | Cc1cc(CCNC(=O)NCc2cccc(C(F)(F)F)n2)ccc1Cl |
ZINC000778389734 | C[C@H](NC(=O)c1ccccc1Oc1ccccc1C#N)[C@@H](O)c1c(F)cccc1Cl |
ZINC001812516928 | O=C(Cc1cccc(OC(F)(F)F)c1)NC[C@H]1CCN(C(=O)CC2CCC2)[C@@H]1c1cccnc1 |
ZINC001832492368 | O=C(CCCc1ccccc1F)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1COc3ccccc3O1)CCO2 |
ZINC001374985906 | CC[C@H](CNC(=O)c1ccco1)NC(=O)C(C)(C)c1cnc[nH]1 |
ZINC000419578213 | C[C@@H](NC(=O)NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(C2CC2)cc1 |
ZINC001609147688 | CC1(C)OC[C@@H](CNCCS(=O)(=O)c2ccc(-c3nn[nH]n3)cn2)O1 |
ZINC001448912174 | O=C(NC[C@@H](CO)NCC1CCC1)c1ocnc1C(F)F |
ZINC000802495685 | COCCn1c(-c2cccnc2)nnc1N1CC[C@@H](c2ccccc2)[C@@H](C)C1 |
ZINC000517822859 | C[C@@H](COc1ccc(F)cc1F)NC(=O)C(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2C)c(Cl)c1 |
ZINC001478112309 | COc1ccccc1[C@H](CC(C)C)NC(=O)N1CCC[C@H](C2CC2)C1 |
ZINC001627395439 | COc1ccc(/C=C(/C(=O)NCCOC2CCSCC2)c2cccs2)cc1 |
ZINC000567897875 | N[C@H]1C[C@@H](C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1 |
ZINC000628610403 | CC[C@@H](CCc1ccccc1)NC(=O)[C@H](C)c1ccsc1 |
ZINC001683370556 | Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)NCC[C@@H]2CSc3ccccc3O2)c1 |
ZINC000183749970 | CC1(C)[C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)C[C@H]21 |
ZINC000506130759 | CCOC(=O)c1c(C)oc2ncnc(NCc3ncoc3-c3ccccc3)c12 |
ZINC000513230930 | CC(C)[C@@H](C(=O)NCCc1cccc(Cl)c1Cl)N1CCCC1=O |
ZINC000705239917 | C=CCCNC(=O)[C@H]1COC[C@H]1C |
ZINC001825285082 | COC(=O)C1(C(=O)N2CCC([C@H]3CCCCN3C(=O)C3CCN(Cc4ccccn4)CC3)CC2)CC1 |
ZINC000964785532 | Cc1ccn2ncc(C(=O)N3C[C@H](O)[C@H](NC(=O)[C@@H]4C[C@@H]5C=C[C@H]4CC5)C3)c2c1 |
ZINC000726478461 | C#Cc1cccc(NC(=S)N(C)Cc2cscn2)c1 |
ZINC000677628292 | Cn1ncc(NC(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c1C(F)F |
ZINC001009171620 | CCn1cc(CC(=O)N[C@@H]2CCCN(CC=C(C)C)C2)cn1 |
ZINC001316630589 | COCC#CCN[C@H]1C[C@H](CNC(=O)CC2(O)CCC2)C1 |
ZINC001526701431 | CC(C)C(=O)NC1CCN(C(=O)[C@@H](C)N2CCN(C(=O)OC(C)(C)C)CC2=O)CC1 |
ZINC000933921122 | O=C(CN1CCCS(=O)(=O)C[C@@H]1C1CC1)NC(=O)Nc1ccccc1 |
ZINC001481213222 | Cc1cccc(C)c1NC(=O)CNCCN(C)C(=O)CC(F)(F)F |
ZINC001443026296 | C[C@@H](c1nncn1C)N(CCNC(=O)[C@@H](C)C(C)(F)F)C1CC1 |
ZINC000174336155 | Cc1cc(S(=O)(=O)NC(=O)[C@H]2C[C@@]23CCc2ccccc23)ccc1[N+](=O)[O-] |
ZINC000019581615 | Cc1nc2nc(NC(=O)c3ccc(F)cc3)ccc2c(C)c1C |
ZINC000947992380 | Cc1cc(CC(=O)N2C[C@@H](NC(=O)c3cnc4cccnn34)[C@H](C)C2)no1 |
ZINC001801993019 | CC[C@H](Br)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O |
Subsets and Splits