zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC000261896332 | CCc1ccc(C(=O)N2CCC(C(=O)N3CC[C@H](C)C[C@H]3CN)CC2)o1 |
ZINC001637045947 | COCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCO1 |
ZINC001147915536 | CC(C)(C(=O)NCCN[C@@H]1CCNC1=O)c1cnc[nH]1 |
ZINC001810694134 | O=C(c1sccc1Cl)N1CCC2(CCCN(C(=O)c3nccc4nc[nH]c34)C2)CC1 |
ZINC000898705943 | C=C1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2C)C1 |
ZINC000049391047 | COc1ccc(OC)c(N2CCN(CC(=O)NCCn3ccnc3C)C2=O)c1 |
ZINC001774213343 | O=C1NCCCc2occ(C(=O)N3CC(n4cncn4)C3)c21 |
ZINC001355421866 | O=C(Cc1cnoc1)NCCC[C@H]1CCCN1C(=O)CCC(F)F |
ZINC001053150762 | CCc1ncnc(N2C[C@@H](C)[C@H](CNC(=O)C3CC4(CC4)C3)C2)c1F |
ZINC001733406441 | C[C@@]1(NC(=O)C/C=C\c2ccc(F)cc2)CCN(CC2CC2)C1 |
ZINC001799739351 | COc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H](C)OC)C3)c(F)c(OC)c1F |
ZINC000809150319 | O=S(=O)(Cc1cnnn1-c1ccccc1)c1nc2cccc(Br)c2s1 |
ZINC000564867744 | Cc1cc(NCCC#N)ccc1C(=O)OC(C)(C)C |
ZINC000539170879 | CO[C@H](c1ccc(Br)cc1)[C@H](C)NC(=O)c1cccc(C)n1 |
ZINC001206306047 | CC1(c2nc(-c3cccc(Br)c3F)no2)CCS(=O)(=O)CC1 |
ZINC000862802788 | Cc1cnn(CCC(=O)N2CCC[C@](O)(c3ccccc3)C2)c1 |
ZINC000478606010 | O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(N3CCCCC3=O)CC2)cc1 |
ZINC001072856116 | CNC(=O)[C@H](C)N1CCC2(CN(C(=O)c3ncc(F)cc3F)C2)C1 |
ZINC000394644501 | CC(C)CNC[C@H]1CC[C@H](CC2CCCCCC2)O1 |
ZINC000340334704 | C[C@@H](C#N)C(=O)Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1 |
ZINC001624353653 | C[C@H](NC(=O)c1cc(N2CCOCC2)ncn1)c1ccc(S(C)(=O)=O)cc1 |
ZINC001739365227 | CCCOCC(=O)N1CC[C@H]2CN(C(=O)c3cc[n+]([O-])cc3)C[C@H]21 |
ZINC001835526138 | C[C@H](CN)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1 |
ZINC001480257718 | CC1(C(=O)NC[C@@H]2CCCN(Cc3ncccn3)C2)CCCC1 |
ZINC001043019449 | CCCCC(=O)N1CC(O)(CNC(=O)[C@H](C)N2CCCCCC2)C1 |
ZINC001202133483 | COc1ccccc1NC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1 |
ZINC000167850290 | CN(C[C@H]1CCC[C@@H]1O)S(=O)(=O)c1cc(Br)ccc1F |
ZINC000860433175 | CC[C@H](COC(=O)c1conc1C)OC |
ZINC001847764981 | CNC(=O)CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1ncc(OC(F)F)cc1Cl |
ZINC001511046804 | Cc1ccc(SCCn2c(N3CCCN(C(C)C)CC3)nnc2C(C)(C)C)cc1 |
ZINC000916512484 | Cc1ccc(NC(=O)C2CCN(C(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)nc1 |
ZINC001459152135 | CC(=O)N[C@H](C)C(=O)N1C[C@@H]2CCC[C@H](C1)N2C(=O)C(F)F |
ZINC001210058660 | CCC/C=C/n1cnc(C#N)c1N |
ZINC000330220604 | C[C@H]1CN(C2CCOCC2)CCN1/C(O)=N/[C@@H]1CC(=O)N(C2CCCCC2)C1 |
ZINC000883843575 | O=C(NC[C@@H](CO)CC1CC1)NC[C@H]1C=CCC1 |
ZINC001015279586 | COc1coc(C(=O)N[C@H]2CCN(CC#N)C2)cc1=O |
ZINC001823416679 | C#CCCC(=O)Nc1cc([C@@H]2CCCCN2C(=O)[C@H]2C[C@H]2c2ccc(F)c(F)c2)[nH]n1 |
ZINC001243524571 | CCOC(=O)Cc1ccc(-c2ccc(CC(=O)OC(C)(C)C)nc2)cc1 |
ZINC001447219633 | Cc1c(C(=O)N[C@H](CNC(=O)c2nccs2)C2CC2)nnn1C |
ZINC001119901791 | CCN(CC(C)C)C(=O)C(=O)NCC[C@@H]1C[C@H]1C1CC1 |
ZINC001606982000 | CC(C)CCn1c(-c2cccc(OC(F)F)c2)nnc1N1CC[C@H]2OCCC[C@@H]2C1 |
ZINC000004783506 | O=C(Nc1nnc(Cc2ccccc2)s1)[C@H]1CC(=O)N(C2CCCCC2)C1 |
ZINC000475943303 | C=CCOCCCN1C(=O)N[C@](C)(c2ccccc2Br)C1=O |
ZINC000930363935 | C[C@H]1CN(C(=O)CN2CC[C@](F)(CO)C2)CC(C)(C)O1 |
ZINC001480723004 | C[C@H](C(=O)N1CCC[C@H](N(C)CC(=O)NC2CC2)C1)n1cccc1 |
ZINC001156258070 | C[C@@H](C(=O)NCCCNCc1nnnn1CC(F)(F)F)C1CC1 |
ZINC001806190781 | CC(=O)NCC(C)(C)C(=O)N1CCCC2(CCN(C(=O)[C@]3(C)C[C@H]3C)CC2)C1 |
ZINC000728059084 | COC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C)c1cc(F)ccc1F |
ZINC000418505945 | COCCNCCNC(=O)N1C[C@H](c2ccccc2C)OC[C@H]1C |
ZINC000336410833 | N#CCC1(O)CN(C(=O)C[C@H]2C=CCC2)C1 |
ZINC001654198927 | C[C@H]1CCCC[C@H]1OCCN1CCC(c2ccsc2)CC1 |
ZINC000758177567 | C[C@H](Sc1ncc(-c2ccccc2)n1C)C(F)(F)F |
ZINC001447270539 | Cc1nc(C(=O)NCC2(NCc3cnoc3C)CCC2)sc1C |
ZINC000390549559 | CC(C)C[C@H](N)C(=O)C[C@@H]1CCC[C@@H](C)C1 |
ZINC000012007790 | CC(C)[C@H](NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1 |
ZINC000773987007 | Cc1cc2c(cc1[N+](=O)[O-])N(C(=O)COc1cccc(NC(=O)C3CC3)c1)CC2 |
ZINC000335127018 | C[C@@H]1C[C@@H](C)CN(C2CC(OC(C)(C)C)C2)C1 |
ZINC001376666030 | CC[C@H](NC1CCC(NC(=O)C2CC2)CC1)C(=O)Nc1cc(C)on1 |
ZINC001703647679 | CN(CCCNC(=O)C(N)=O)C(=O)CN(C)C(=O)c1ccsc1 |
ZINC000745760990 | CCCC1CCC(NC(=O)NNC(=O)c2cccc(Br)c2)CC1 |
ZINC001579907685 | Cc1nnc(N2CCC[C@@H](N)C2)n1CC[C@](C)(O)c1ccccc1 |
ZINC000689144706 | CCCN[C@](C)(CN(CC)CCC(F)(F)F)C(=O)O |
ZINC000442847501 | COC(=O)c1ccc(S(=O)(=O)N(C)c2ccc(C(C)(C)C)cc2)c(OC)c1 |
ZINC000430088647 | COC(=O)[C@H](C)Oc1ccc(CNC[C@@H]2CCCCC(F)(F)C2)cc1 |
ZINC000404318845 | Clc1cc(NCC2CCOCC2)cc(Cl)c1Cl |
ZINC000610661658 | CCc1cc2c(N[C@H](C(=O)OC)C(C)(C)C)ncnc2s1 |
ZINC001819594124 | C=CC[C@H](C(=C)C)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C1=NN(C)C(=O)CC1)CC2 |
ZINC000602773323 | COC(=O)c1ccn(CC(=O)NCCc2cn3ccccc3n2)n1 |
ZINC000897518105 | C[C@H]1CCCN1CCNC(=O)NC1([C@H]2CCCCO2)CCC1 |
ZINC001814140995 | COc1c(C)cc(C(=O)N[C@H]2CCc3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C2)cc1C |
ZINC001693870884 | C[C@H]1N(c2nnc([C@@H]3CCCCO3)n2CCCN2CCC(O)CC2)CCOC1(C)C |
ZINC000976806878 | Cc1ccn2ncc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)C3(C)CC3)c2n1 |
ZINC000896055681 | C[C@H]1C[C@@H](NC(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)C(=O)O1 |
ZINC001827801378 | C[C@H]1CCc2c(C(=O)N[C@@H]3CCc4nc(NC(=O)c5ccc(-c6ncc[nH]6)cc5)sc4C3)n[nH]c21 |
ZINC000228577970 | COc1cnc([C@@](C)(O)c2ccc(F)cc2)c(OC)n1 |
ZINC001641618953 | Cc1ccc2[nH]c(C(=O)N3CCN[C@H](Cc4ccc(F)cc4)C3)c(Cl)c2c1 |
ZINC001035412467 | CC[C@@H](C)CN1CCO[C@@H](CNC(=O)c2cnn3ccc(C)cc23)C1 |
ZINC000404156673 | COC[C@@H](O[C@H](CI)c1ccccc1OC)C(C)C |
ZINC000332883366 | C[C@@H](NC(=O)N1CCN(Cc2cnn(C)c2)CC1)[C@H]1CCCOC1 |
ZINC001404935238 | CC[C@@H]1C[C@@H](CC(=O)NCC2CN(CCn3cccn3)C2)CCO1 |
ZINC000896212598 | Cc1cccnc1[C@H](NC(=O)NC[C@H]1CCC12CCOCC2)C(C)(C)C |
ZINC001052902662 | CCC(=O)NCC(=O)NC[C@H]1CN(C(=O)C23CCC(CC2)C3)C[C@H]1C |
ZINC000418609781 | CCN[C@H](C)CNC(=O)NC1(c2c(Cl)cccc2Cl)CC1 |
ZINC001299007683 | Cc1cc(C(=O)NCC(=O)NC2(CC(=O)OC(C)(C)C)CCCCC2)ccc1[N+](=O)[O-] |
ZINC001503735810 | CNC(=O)[C@]1(C)CCN(c2nnc(CNC(=O)c3cccs3)n2C[C@H](c2ccccc2)N(C)C)C1 |
ZINC001139651578 | CC(C)(C)OC(=O)N1CCc2sc(CN3Cc4nccn4C[C@H](CN4CCCC4=O)C3)cc2C1 |
ZINC001466246799 | O=C(C[C@@H]1CSc2ccccc2O1)Nc1n[nH]c2c(Cl)cccc12 |
ZINC001388398355 | CCc1cc(C(=O)NCCN(CC)C(=O)Cc2cc(C)[nH]n2)n(C)n1 |
ZINC001846218341 | O=C([C@H]1CC(=O)N(C2CCCC2)C1)N1CC2(CCCN2C(=O)c2cncc(O)c2)C1 |
ZINC000089153998 | C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCO[C@H]([C@@H]2CCCO2)C1 |
ZINC001607292288 | COc1ccc([C@@H]2C[C@H]2NC(=O)Nc2ccc(F)c(C(=O)O)c2F)cc1 |
ZINC001343695961 | O=C1N[C@H](COC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)CO1 |
ZINC001042079348 | C#CCN1CC[C@@H]2CCN(C(=O)CCc3cc(OC)no3)C[C@@H]21 |
ZINC001759302323 | CC[C@@H](CNC(=O)c1ccon1)NC(=O)c1cc2sccc2s1 |
ZINC001432316988 | O=C(CCCF)NC1CN(C(=O)C[C@H]2CCC(F)(F)C2)C1 |
ZINC001491126022 | CC[C@H](C)CCC(=O)NC[C@H]1CCCN(Cc2ncnn2C(C)C)C1 |
ZINC000836577808 | Cc1ncsc1CCNC(=O)NCCNS(=O)(=O)Cc1ccccc1 |
ZINC000757167758 | N#Cc1cccc(C(=O)NNC(=O)COC(=O)Cc2ccn(-c3ccccc3)n2)c1 |
ZINC000301634774 | Cc1nn(CC(C)C)c(Cl)c1[C@H]1CCCN1c1ccc(C#N)cc1 |
ZINC000493600256 | COc1cc(C(F)(F)F)ccc1/C=C/C(=O)N1CC[C@@](C)(O)C1 |
Subsets and Splits