mol_id stringlengths 2 19 | smiles stringlengths 4 2.49k | safe stringlengths 7 2.49k | source stringclasses 2
values |
|---|---|---|---|
ZINC000860296336_1 | CC(C)C[NH+]1CCC[C@H](C1)CNC(=O)c2cnn(c2Cl)C(C)C | [NH+]14CCC[C@@H]8C1.c16cnn7c1Cl.CC(C)C4.C36=O.C7(C)C.C58.N35 | zinc20 |
ZINC001754540521_1 | C=CCCC[NH+]1CC[C@@H](C1)[C@@H]2CCCCN2C(=O)c3c(cn[nH]3)F | [C@@H]17CCCCN14.[NH+]15CC[C@H]7C1.c16[nH]ncc1F.C=CCCC5.C46=O | zinc20 |
ZINC001386422015_1 | Cc1nc(co1)C(=O)N[C@H](C)CNC(=O)c2ccsc2C(F)F | Cc1nc7co1.c18ccsc19.[C@@H]5(C)C6.C37=O.C48=O.C9(F)F.N35.N46 | zinc20 |
ZINC000427487210_1 | Cc1cc(n(n1)[C@H]2C[C@H]3CC[C@H]2C3)NC(=O)C(=O)NCc4nc5cc(ccc5n4C)Cl | c1%10nc2cc(Cl)ccc2n1C.Cc1cc9n%11n1.[C@H]1%11C[C@H]2CC[C@H]1C2.C6(=O)C7=O.N69.N78.C8%10 | zinc20 |
ZINC000105956675_1 | Cc1ccccc1COc2cccc(c2)CC(=O)N[C@H](C)C(=O)N3CCOCC3 | Cc1ccccc19.c17cccc%10c1.N15CCOCC1.[C@@H]8(C)C5=O.C%10C4=O.C69.O67.N48 | zinc20 |
ZINC001749577656_1 | Cc1ccc(c(c1)OCc2nnc(n2CC[NH+]3CCCCC3)N4C[C@H](O[C@H](C4)COC)C)C(C)C | Cc1ccc%13c7c1.N19C[C@@H](C)O[C@@H]%11C1.c1%12nnc9n1%10.[NH+]18CCCCC1.C%10C8.C%13(C)C.O57.C5%12.C6%11.O6C | zinc20 |
ZINC000760546831_1 | CC(C)[C@@H](C(=O)N1CCC[C@@H](C1)C(=O)N)OC(=O)c2ccc(c(c2)N)Br | c17ccc(Br)c(N)c1.CC(C)[C@H]5C4=O.N14CCC[C@H]6C1.C6(N)=O.C37=O.O35 | zinc20 |
ZINC001496376082_1 | CC(C)(C(=O)N(C)CCNC(=O)[C@H]1CCC[NH+]1C)C(F)(F)F | CC(C)(C2=O)C(F)(F)F.[C@H]16CCC[NH+]1C.N24C.C4C5.C36=O.N35 | zinc20 |
ZINC001600002146_1 | Cc1c(csc1NC(=O)c2cnn3c2CCC3)C(=O)[O-] | c16cnn2c1CCC2.Cc1c7csc15.C46=O.C7(=O)[O-].N45 | zinc20 |
ZINC000363912498_1 | C[C@@H]1[C@@H](C2([C@@H]1OC)CCC2)[NH2+][C@H](C)c3nccn3C | C[C@H]1[C@@H]4C2(CCC2)[C@H]16.c17nccn1C.[C@H]57C.O4C.[NH2+]56 | zinc20 |
ZINC000487768425_1 | Cc1ccc2c(c1)c(c(c[nH+]2)C#N)NC3CCN(CC3)C(=O)c4ccccc4C(F)(F)F | Cc1ccc2[nH+]cc(C#N)c6c2c1.C17CCN5CC1.c18ccccc19.C9(F)(F)F.C58=O.N67 | zinc20 |
ZINC000154440557_1 | Cc1nc(no1)c2cccc(c2)OC[C@@H](c3cccc(c3)Cl)O | c17cccc5c1.c16cccc(Cl)c1.Cc1nc7no1.C4[C@@H]6O.O45 | zinc20 |
ZINC001108019136_1 | C[C@H](CNc1cccc(c1C#N)F)NC(=O)CC2(CC2)C | c16cccc(F)c1C#N.C[C@@H]4C5.C3(=O)C7.C17(C)CC1.N56.N34 | zinc20 |
ZINC001828797954_1 | C/C(=C\OC)/C(=O)N1CCCC[C@@H]1C2CCN(CC2)C(=O)c3c[nH+]c4n3cc(cc4)F | c17c[nH+]c2ccc(F)cn12.C/C(=C\OC)C5=O.N15CCCC[C@@H]18.C18CCN6CC1.C67=O | zinc20 |
ZINC001663177997_1 | C[C@@H]1CN(CC[C@H]1C(=O)OC(C)(C)C)C(=O)OC2CCCCC2 | C[C@@H]1CN5CC[C@H]18.C17CCCCC1.C6(C)(C)C.C38=O.C45=O.O36.O47 | zinc20 |
102322502 | CCOc1cccc(N(CC(O)=NCCOc2cc(C)ccc2C)S(C)(=O)=O)c1 | c16cc(C)ccc1C.c15cccc9c1.C7C(O)=NCC4.S8(C)(=O)=O.N789.CC3.O35.O46 | unichem |
111043078 | O=C(O)CN1CCCC2CNCC21 | N13CCCC2CNCC21.O=C(O)C3 | unichem |
ZINC001790079485_1 | c1cc(cc(c1)C(=O)Nc2ccc(cc2)C3(CCC3)NC(=O)c4ccc(nc4)F)c5cnccn5 | c1cc%10cc%12c1.c19ccc%13cc1.c1%11ccc(F)nc1.c1%12cnccn1.C18%13CCC1.C6%10=O.C7%11=O.N69.N78 | zinc20 |
ZINC000553039936_1 | Cc1cc(ccc1C[NH+]2CCN(CC2)C(=O)c3cc(ccc3n4cnnn4)Cl)Cl | Cc1cc(Cl)ccc18.c17cc(Cl)ccc19.[NH+]16CCN5CC1.n19cnnn1.C57=O.C68 | zinc20 |
ZINC001806072213_1 | Cc1cc(c(nc1)Cl)C(=O)NC[C@@H]2CCN([C@@H]2c3cccnc3)C(=O)c4nc5ncccn5n4 | c19nc2ncccn2n1.Cc1cnc(Cl)c%10c1.[C@@H]1%11CCN7[C@@H]1%12.c1%12cccnc1.C6%10=O.C79=O.N68.C8%11 | zinc20 |
ZINC001508714989_1 | C[C@@H](CNC(=O)c1cccnc1)N(C)C(=O)c2cc(=O)n(cn2)C | c17cc(=O)n(C)cn1.c18cccnc1.C[C@H]5C6.C38=O.N45C.C47=O.N36 | zinc20 |
ZINC001019774898_1 | c1cc(ccc1C[NH2+][C@H]2CCN(C2)C(=O)C[NH+]3CCCC3)OCC#N | c1cc6ccc1%10.[C@H]19CCN4C1.[NH+]18CCCC1.C4(=O)C8.C5C#N.C7%10.[NH2+]79.O56 | zinc20 |
ZINC001311505454_1 | CC(C)CCOc1ccc(cc1OC)CNC(=O)N2CC[C@H](C2)c3ccc(cc3)OC | c17ccc%11cc18.c1%12ccc9cc1.N15CC[C@@H]%12C1.CC(C)CC6.C45=O.O67.O8C.C%10%11.N4%10.O9C | zinc20 |
ZINC000579271445_1 | C[C@H]1CSC[C@@H]1NC(=O)NCc2cc3c(s2)CCCC3 | c18cc2c(s1)CCCC2.C[C@H]1CSC[C@@H]17.C45=O.N47.N56.C68 | zinc20 |
ZINC000477597695_1 | CCOC[C@@H]1CCN(C1)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)c3ccc(cc3)C | S8(=O)(=O)c1ccc(C)cc1.[NH+]17CCN8CC1.[C@@H]19CCN4C1.C4(=O)C7.CC5.O56.C69 | zinc20 |
62171910 | CCOC(=O)CCCCCS(=O)c1ccc([N+](=O)[O-])cc1 | C2(=O)CCCCCS(=O)c1ccc([N+](=O)[O-])cc1.CC3.O23 | unichem |
ZINC000651722886_1 | CC[C@@H](COCC(F)(F)F)NS(=O)(=O)N1CCCOCC1 | N4S(=O)(=O)N1CCCOCC1.CC[C@H]4C2.C3C(F)(F)F.O23 | zinc20 |
ZINC000810771413_1 | c1cc(cc(c1)Cl)C2(CCOCC2)C(=O)O[C@@H]3CCCN(C3)c4ccnc(n4)N | c1cc9cc(Cl)c1.C189CCOCC1.[C@@H]16CCCN7C1.c17ccnc(N)n1.C58=O.O56 | zinc20 |
61786749 | CCCCCCCCCn1c(COc2ccc(C(C)C)cc2)nc2ccccc21 | n15c6nc2ccccc21.CCCCCCCCC5.c14ccc7cc1.C7(C)C.C36.O34 | unichem |
32615913 | CC(O)=N[C@@H]1CC(C(=O)O[Si](C)(C)C)=C2CC[C@H](C(=O)O[Si](C)(C)C)N2C1=O | CC(O)=N[C@@H]1CC(C3=O)=C2CC[C@H]5N2C1=O.O3[Si](C)(C)C.O4[Si](C)(C)C.C45=O | unichem |
ZINC000520808284_1 | C[C@@H](CCc1ccco1)NC(=O)Nc2cccc(c2)COCc3ccc(cc3)OC | c1%11cccc%13c1.c15ccc9cc1.C[C@H]%10CC%12.c1%12ccco1.C46=O.N4%10.N6%11.C7%13.O78.C85.O9C | zinc20 |
ZINC001538934790_1 | Cc1cc(cc(c1)NC(=O)[C@@H]2C[C@H]2c3ccc(cc3F)F)C(=O)OC | Cc1cc6cc8c1.c19ccc(F)cc1F.[C@@H]17C[C@H]19.C57=O.C48=O.N56.O4C | zinc20 |
ZINC000112885973_1 | C[C@H]1CCCC[C@@H]1OCC(=O)NCC2CC[NH+](CC2)Cc3cccs3 | C[C@H]1CCCC[C@@H]16.C1%10CC[NH+]8CC1.c19cccs1.C5C4=O.O56.N47.C7%10.C89 | zinc20 |
ZINC000672885776_1 | Cc1cc(c(cc1Br)F)NC(=O)C(=O)NCCCN(C)S(=O)(=O)C | Cc1cc7c(F)cc1Br.C2(=O)C3=O.C4CC5.S6(C)(=O)=O.N56C.N27.N34 | zinc20 |
ZINC001041212072_1 | c1cc(cnc1)CC(=O)N2CC[C@@]3(C2)CC[NH+](C3)CC[C@H]4CCOC4 | N15CC[C@]2(CC[NH+]6C2)C1.c1cncc8c1.[C@H]17CCOC1.C8C5=O.C6C7 | zinc20 |
ZINC000114741047_1 | Cc1ccc(cc1S(=O)(=O)NCC(=O)OCc2ccccc2Cl)C#N | Cc1ccc(C#N)cc1S6(=O)=O.c17ccccc1Cl.C5C3=O.N56.O34.C47 | zinc20 |
118936362 | CCSC1CCC(NC(=NC)NCc2cc(OC)ccc2O)C1.I | c17cc3ccc1O.C18CCC6C1.N6C(=NC)N4.CC5.S58.C47.O3C.I | unichem |
ZINC000554439271_1 | Cc1c(cc(cc1OC)NC(=O)CCCNC(=O)[C@H]2CCC=CC2)OC | Cc1c5cc8cc16.C3(=O)CCC7.[C@@H]19CC=CCC1.C49=O.O5C.N38.N47.O6C | zinc20 |
ZINC001522328844_1 | C#CC[NH+]1CCC[C@H]1c2nnc(n2CCc3ccccc3)N4CCO[C@@H](C4)C#N | N16CCO[C@H](C#N)C1.c19nnc6n17.[NH+]15CCC[C@H]19.c18ccccc1.C#CC5.C7C8 | zinc20 |
ZINC000499467967_1 | Cc1nnc(o1)c2ccc(cc2)C(=O)Nc3ccc(c(c3)C(F)(F)F)N(=O)=O | c15ccc([N+](=O)[O-])c7c1.c18ccc6cc1.Cc1nnc8o1.C7(F)(F)F.C46=O.N45 | zinc20 |
13826684 | CCC(O)=Nc1cccc(NCC(O)=Nc2cccc(C(=O)N3CCCCC3)c2)c1C | CCC(O)=Nc1cccc6c1C.C5C(O)=Nc1cccc7c1.N14CCCCC1.C47=O.N56 | unichem |
ZINC001370858568_1 | Cc1cc(co1)C(=O)N2C[C@H](C[C@H]2C)NC(=O)CCc3[nH]ncn3 | N14C[C@@H]6C[C@H]1C.Cc1cc7co1.C5(=O)CC8.c18ncn[nH]1.C47=O.N56 | zinc20 |
ZINC000276407807_1 | CCC(CC)(CCNC(=O)Nc1ccc2c(c1)[nH]c(n2)C(F)F)O | c16ccc2nc7[nH]c2c1.CCC(O)(CC)CC5.C34=O.C7(F)F.N35.N46 | zinc20 |
ZINC000726745788_1 | C[C@H](Cn1cccn1)NC(=S)NCCc2ccc3c(c2)OCCO3 | c17ccc2c(c1)OCCO2.n16cccn1.N4C(=S)N5.C[C@@H]4C6.C5C7 | zinc20 |
ZINC000277877793_1 | C[C@@H](c1c(n(c(=O)[nH]1)c2cccc(c2)S(=O)(=O)N3CCCCC3)[O-])O | c16cccc(S4(=O)=O)c1.c15[nH]c(=O)n6c1[O-].N14CCCCC1.C[C@@H]5O | zinc20 |
199829512 | CC1(C)Oc2cc(-c3ccc(-c4nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)nc(-c5ccc6ccccc6c5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc21 | CC1(C)Oc2cc%15ccc2-c2ccccc21.n18c2ccccc2c2ccccc21.c1%11ccc2ccccc2c1.c1%15ccc9cc1%12.c19nc%10nc%11n1.c1%12nc%13nc%14n1.c1%10ccc8cc1.c1%13ccccc1.c1%14ccccc1 | unichem |
ZINC000499546927_1 | Cc1cccc(c1OCCC(=O)N2CC[C@H](C2)c3ccc(cc3)OC)C | Cc1cccc(C)c16.c18ccc7cc1.N14CC[C@@H]8C1.C5CC4=O.O56.O7C | zinc20 |
ZINC000178547662_1 | C[C@@H]1CCC[NH+](C1)C[C@@H](C)NC(=O)c2ccc(nc2Cl)C(F)(F)F | c16ccc7nc1Cl.C[C@@H]1CCC[NH+]4C1.C4[C@H]5C.C7(F)(F)F.C36=O.N35 | zinc20 |
ZINC001025950964_1 | CCc1c(cn[nH]1)C(=O)N[C@H]2C[C@H]3CC[C@H]2N(C3)C(=O)C(C)(C)F | [C@H]16C[C@H]2CC[C@H]1N5C2.c18[nH]ncc17.C5(=O)C(C)(C)F.C47=O.CC8.N46 | zinc20 |
ZINC000822217882_1 | Cc1ccc(cc1NC(=O)N[C@H]2C[C@H](N(C2=O)c3ccccc3)C)c4n[n-]nn4 | Cc1ccc%10cc17.[C@H]18C[C@@H](C)N9C1=O.c19ccccc1.c1%10nn[n-]n1.C56=O.N57.N68 | zinc20 |
ZINC001752478371_1 | CCC(=O)N[C@@H]1CCCN(C1)c2nnc(n2C[C@@H]3C[NH+](CCO3)CC(C)C)c4ccccn4 | [C@@H]18CCCN7C1.c17nnc%11n19.[C@@H]1%10C[NH+]6CCO1.c1%11ccccn1.CCC5=O.C6C(C)C.N58.C9%10 | zinc20 |
ZINC001497739708_1 | CCCN([C@@H]1CCN(C1)C(=O)c2ccc[nH]2)C(=O)Cn3cnnn3 | [C@@H]17CCN4C1.c18ccc[nH]1.n19cnnn1.C5(=O)C9.CCC6.N567.C48=O | zinc20 |
ZINC001042457425_1 | c1cocc1CCC(=O)NCC2(CN(C2)C(=O)[C@@H]3CCOC3)O | C18(O)CN5C1.c1cocc19.C9CC4=O.[C@@H]17CCOC1.C57=O.N46.C68 | zinc20 |
ZINC001747520519_1 | CC(C)(C)Cc1nnc(n1CCC[NH+]2CCC(CC2)O)N3CCC[C@H](C3)N(C)C(=O)OC(C)(C)C | c1%11nnc8n1%10.[NH+]17CCC(O)CC1.N18CCC[C@@H]9C1.CC(C)(C)C%11.C%10CC7.C6(C)(C)C.N59C.C45=O.O46 | zinc20 |
ZINC001422574614_1 | C[C@@H](CNC(=O)c1cnn(c1)CC(C)C)N(C)CCC(F)(F)F | c16cnn7c1.C5CC(F)(F)F.C[C@H]3C4.C7C(C)C.C26=O.N35C.N24 | zinc20 |
ZINC000559167321_1 | c1cc(sc1)Cn2c(nnc2N3CCC(CC3)OC4CCCCC4)C5CCC5 | n19c8nnc1%11.N18CCC6CC1.C17CCCCC1.c1csc%10c1.C1%11CCC1.C9%10.O67 | zinc20 |
ZINC000459282096_1 | C[C@H](c1ccn(n1)C)NC(=O)NC[C@H](Cc2ccccc2C(F)(F)F)CO | c18ccccc19.c17ccn(C)n1.C6[C@H](C8)CO.C9(F)(F)F.C[C@@H]57.C34=O.N35.N46 | zinc20 |
ZINC001339368604_1 | c1ccc2c(c1)CCN2CC(=O)Nc3cccc(c3)n4c(ccc4O)O | c1ccc2c(c1)CCN26.c17cccc8c1.n18c(O)ccc1O.C6C5=O.N57 | zinc20 |
ZINC000678461882_1 | CC(CO)(CO)NC(=O)Nc1ccc(cc1)Oc2ccc(cc2)Br | c18ccc5cc1.c16ccc(Br)cc1.CC7(CO)CO.C34=O.N37.N48.O56 | zinc20 |
ZINC001511859456_1 | Cc1nnc(n1Cc2nnnn2CC3CC3)N4CCC[C@@H](C4)CN(C)C(=O)OC(C)(C)C | Cc1nnc%10n1%11.N1%10CCC[C@H]6C1.c1%13nnnn1%12.C8(C)(C)C.C1%14CC1.N79C.C57=O.C%11%13.C%12%14.C96.O58 | zinc20 |
ZINC000736266614_1 | C[C@@H](CCSC)NC(=O)c1ccc(c(c1)NS(=O)(=O)c2ccc(cc2)F)Cl | S6(=O)(=O)c1ccc(F)cc1.c18ccc(Cl)c7c1.C[C@H]4CC5.C38=O.S5C.N34.N67 | zinc20 |
ZINC000499584140_1 | c1ccc(c(c1)N2C[C@H](CC2=O)C(=O)NC[C@@H]3CCCC(C3)(F)F)Cl | [C@@H]17CCCC(F)(F)C1.c1ccc(Cl)c8c1.N18C[C@@H]6CC1=O.C46=O.N45.C57 | zinc20 |
ZINC000484209665_1 | Cc1ccc(c(c1)n2c(c(cn2)NC(=O)C(=O)Nc3cc(cc(c3F)C(=O)OC)F)C)C | c18cc(F)cc9c1F.Cc1ccc(C)c%10c1.n1%10ncc7c1C.C5(=O)C6=O.C49=O.N57.N68.O4C | zinc20 |
ZINC000640766225_1 | COc1ccc(cc1OC)NC(=O)Cn2cc(nn2)CCCCCO | c14ccc6cc15.n17cc8nn1.C8CCCCO.C3(=O)C7.CO4.O5C.N36 | zinc20 |
ZINC001262172476_1 | C[C@@H](CC(=O)N1CC(C1)N2CC[NH+](CC2)C)NC(=O)C3CCCCC3 | N17CC[NH+](C)CC1.C[C@H]6CC4=O.C18CCCCC1.N14CC7C1.C58=O.N56 | zinc20 |
ZINC001039446714_1 | C[C@@H](CC1CCCCC1)C(=O)N2[C@H]3CC[C@H]2C[NH+](CC3)CCCO | N14[C@H]2CC[C@H]1C[NH+]5CC2.C[C@@H](C6)C4=O.C16CCCCC1.C5CCO | zinc20 |
ZINC000945842096_1 | CCCC(=O)N1CC[C@@H]2[C@@H](C1)CCN2C(=O)c3c(nc(o3)C4CC4)C | N15CC[C@@H]2[C@H](CCN26)C1.c17oc8nc1C.CCCC5=O.C67=O.C18CC1 | zinc20 |
194158121 | CC(C)=O.COc1ccc(OCCCN)c(C=C2SC(=O)N=C2O)c1.Cl | c14ccc5c(C=6)c1.C1=6SC(=O)N=C1O.C3CCN.CC(C)=O.CO4.O35.Cl | unichem |
ZINC000959109848_1 | Cc1c(non1)C(=O)N[C@H](C)[C@H]2CCN(C2)C(=O)CCc3[nH]ncn3 | Cc1nonc17.[C@H]19CCN5C1.C5(=O)CC8.c18ncn[nH]1.C47=O.[C@H]69C.N46 | zinc20 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.