chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4229026 | COc1ccc(C(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cc1 |
CHEMBL4229027 | Cc1c(O)ccc2c1[C@H](Cn1cc(-c3ccccn3)nn1)[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3 |
CHEMBL4229028 | CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)c(Br)c1 |
CHEMBL4229122 | Cc1ccc(C(=O)/C=C/c2ccc(C3N=C(N)NC(N(C)C)=N3)cc2)c(C)c1 |
CHEMBL4229123 | Cc1ccc(-c2cc(C(F)(F)F)n(CCc3ccc(C(=O)NO)cc3)n2)cc1 |
CHEMBL4229124 | CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 |
CHEMBL4229125 | COc1ccc(N2CCCn3c2nc2c(Cl)ccc(C(OC(F)F)C(F)(F)F)c23)c(C)c1 |
CHEMBL4229126 | Cc1cc(CNC(=O)C2C(c3ccc(F)cc3)C2(C)C)ccn1 |
CHEMBL4229127 | COc1cc2ccc(Br)cc2cc1[C@@H](c1cccnc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |
CHEMBL4229206 | COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2 |
CHEMBL4229207 | CC1(C)C(C(=O)NCC2CCC(C(=O)O)CC2)C1c1ccc(F)cc1 |
CHEMBL4229208 | CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc2ccccc2s1 |
CHEMBL4229209 | Cc1noc(C)c1-c1nn(Cc2ccc(C(=O)NC3CC3)cc2)c(=O)c2ccccc12 |
CHEMBL4229210 | CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCCc3ccccc3)c2)NC(=O)N1 |
CHEMBL4229211 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC2)C(C)(C)C)cc1 |
CHEMBL4289299 | CC(C)(O)CNc1nc(Nc2cc(F)cc(C(F)(F)F)c2)nc(-c2cccc(C(C)(F)F)n2)n1 |
CHEMBL4289300 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCCC[P+](C)(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCCC[P+](C)(C)C)NC(=O)[C@H](CSCCC[P+](C)(C)C)NC(=O)CCC1=[N+]2C(=Cc3c(C)cc(C)n3[B-]2(F)F)C=C1)C(=O)N[C@@H](CSCCC[P+](C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.O=C([O-])C(... |
CHEMBL4289301 | CCC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCNCC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4289302 | CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](OC(=O)c4ccc5ccccc5c4)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C |
CHEMBL4289303 | Oc1cccc(Cc2ccccc2)c1 |
CHEMBL4289386 | CC(C)[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O |
CHEMBL4289387 | CC(C)=CCC/C(C)=C/Cc1cc(Cl)cc(C=O)c1O |
CHEMBL4289388 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCc2ccccc21 |
CHEMBL4289389 | CC(C)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCO)C3=O |
CHEMBL4289390 | Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@H]2CC[C@@H](NC(=O)OC(C)(C)C)CC2)n1 |
CHEMBL4289463 | CCNc1cc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC)ccn1 |
CHEMBL4289464 | CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5cn(-c6cccc(F)c6)nn5)CC[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
CHEMBL4289465 | N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1 |
CHEMBL4289466 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N)cn23)CC1 |
CHEMBL4289467 | O=C(Nc1nc(-c2ccccc2)cs1)c1cnccn1 |
CHEMBL4289468 | O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc(Cl)nc(Cl)c1 |
CHEMBL4289469 | CO/N=C1\C(=O)N(CCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)OCCCN3C(=O)/C(=N/OC)c5cc(C)ccc53)cn4C3CC3)CC2)c2ccc(C)cc21 |
CHEMBL4289546 | Cc1ccc(NC(C)c2c(O)c3ccccc3oc2=O)cc1 |
CHEMBL4289547 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NCCNC(=O)C(CC)CC)CC[C@]4(C)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4289548 | COC(=O)C1(C(F)(F)F)C(C#N)=C(N)Oc2c1c1ccccc1n2C(=O)OC(C)(C)C |
CHEMBL4289549 | CCCCS(=O)(=O)Nc1ccc2c(c1)OC(C)(C)C(=O)N2 |
CHEMBL4289550 | Oc1ccc(-c2ccc(-c3cc(-c4ccc(O)cc4)n[nH]3)nc2)cc1 |
CHEMBL4289551 | C#CCn1cc(CN(C)C)c2ccccc21 |
CHEMBL4289634 | O=c1[nH]c2ccc(C3=NN=C(Nc4cccc(C(F)(F)F)c4)SC3)cc2[nH]1 |
CHEMBL4289635 | CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 |
CHEMBL4289636 | COc1cc(-c2cc(=O)c3ccc(OCCCCn4cnc5cc([N+](=O)[O-])ccc54)cc3o2)cc(OC)c1OC |
CHEMBL4289637 | Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CN5CCN(Cc6cn(CCOCCOCCOc7ccc(-c8cc(=O)c9cc(C)ccc9o8)cc7)nn6)CC5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4289638 | CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCN(C)S(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1 |
CHEMBL4289639 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCc2ccc(O)cc2)cc1 |
CHEMBL4289640 | CCCCn1cnc2c3ccccc3c3c(c21)CCC(C)(C)O3 |
CHEMBL4289731 | Clc1ccc(-c2nc3ccc(-c4cccnc4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4289732 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)NCCNC(=O)Nc4ccc(C)cc4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4289733 | CCn1cc(-c2nc3ccc(C)cc3[nH]2)c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc21 |
CHEMBL4289734 | COC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2C1CC(=O)c1ccc(Cl)cc1 |
CHEMBL4289825 | O=C(NCc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1)c1cc(Cl)ccc1O |
CHEMBL4289826 | CCCCn1ccc2nc(C)nc(N(C)c3ccc(OC)cc3)c21.Cl |
CHEMBL4289827 | O=C(c1ccc(Br)cc1)C(Cl)Cl |
CHEMBL4289828 | O=[N+]([O-])c1ccc(C(c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1 |
CHEMBL4289907 | O=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O)c1ccccc1 |
CHEMBL4289908 | CN(C)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3cccc(Cl)c3)cc(=O)c2c1 |
CHEMBL4289909 | O=C(Cc1ccc(F)c(Cl)c1)c1ccc(O)c(O)c1O |
CHEMBL4289910 | Cl.O=C(CCN1CCCCC1)c1ccc2ccccc2c1 |
CHEMBL4289911 | COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3cn(-c4ccc(C)cc4)nn3)c(OC)c2)cc1OC |
CHEMBL4289996 | CC(Nc1ncnc2ccccc12)C(O)(P(=O)(O)O)P(=O)(O)O |
CHEMBL4289997 | COc1cc(CN(CCCCCO)Cc2ccc(O)c(OC)c2)ccc1O |
CHEMBL4289998 | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnn[nH]3)cnc2N2C3CCC2CN(C)C3)cn1 |
CHEMBL4289999 | CC(C)(C)OC(=O)N1CCN(C(=S)N/N=C/c2ccccc2O)CC1 |
CHEMBL4290000 | CCCCN1C(=N)[C@@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc(C)on2)OC1=O |
CHEMBL4290001 | O=C1CC(c2ccccc2O)Oc2ccc(Br)cc21 |
CHEMBL4290081 | COc1cc(C2C(C#N)=C(N)Oc3cc4[nH]cnc4cc32)cc(OC)c1OC |
CHEMBL4290082 | CC(C)(C)NC(=O)Nc1nccnc1OCc1ccccc1 |
CHEMBL4290083 | C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)nn1 |
CHEMBL4290084 | COC(=O)Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4290085 | COc1c(O)ccc(/C=C/c2cc(O)cc(O)c2)c1CC=C(C)C |
CHEMBL4290086 | COc1ccccc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
CHEMBL4290176 | CC(CN1CCCCC1)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1 |
CHEMBL4290177 | CNC1=N/C(=N/c2nc(Cc3ccc4c(c3)OCO4)cn2C)C(=O)O1 |
CHEMBL4290178 | O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 |
CHEMBL4290179 | CCOC(=O)c1cnc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4290260 | C=CCO/N=C(\C(=O)NC1CC1)c1csc(N)c1C(=O)Nc1ccc(F)cc1 |
CHEMBL4290261 | c1ccc(N2CCN(CCCOc3ccc4ccccc4c3)CC2)nc1 |
CHEMBL4290262 | COc1cc2c(cc1OC)-c1n[nH]c(/C=C3\C(=O)Nc4ccccc43)c1C2 |
CHEMBL4290263 | CNCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O |
CHEMBL4290264 | C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc([N+](=O)[O-])cc1 |
CHEMBL4290345 | CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(Cl)cc1 |
CHEMBL4290346 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNC(=O)C3CCOC3)c(C3CC3)cc12 |
CHEMBL4290347 | Fc1ccc(-c2nc(-c3ccc4ccccc4c3)no2)cc1F |
CHEMBL4290348 | C#CCCCOc1ccc(-c2cc(=O)c3c(OCc4ccccc4)cc(OCOC)cc3o2)cc1 |
CHEMBL4290349 | CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1n1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1 |
CHEMBL4290447 | C/C(=N\NC(=S)N1CCOCC1)c1cc(Cl)ccc1O |
CHEMBL4290448 | CC1(C)Oc2cc(NS(=O)(=O)c3ccccc3Br)ccc2NC1=O |
CHEMBL4290449 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OCCCN4CCOCC4)c3)ncc2F)c1 |
CHEMBL4290450 | C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(Cl)n2)n1)C1CC1 |
CHEMBL4290451 | COc1cccc(F)c1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 |
CHEMBL4290525 | O=C(O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 |
CHEMBL4290526 | CC1CC(C(=O)Nc2nc3c(F)cc(F)cc3s2)CC(C)(C)C1 |
CHEMBL4290527 | CC(C)N/C(=C1/N=CN(C(C)C)C1=O)c1cc2ccccc2[nH]1 |
CHEMBL4290528 | CC(O)(CN1CCCS1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
CHEMBL4290605 | Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1Cl |
CHEMBL4290606 | O=C(Nc1ccccc1F)Nc1ncccc1OCc1cccc(Cl)c1 |
CHEMBL4290607 | CN(C)CC/C=C1\c2ccc(F)cc2COc2ccccc21 |
CHEMBL4290608 | CCCCCCCCCCC(O)(Cn1cncn1)c1ccc(F)cc1F |
CHEMBL4290694 | O=C(Nc1cccc(S(F)(F)(F)(F)F)c1)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 |
CHEMBL4290695 | CCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1 |
CHEMBL4290696 | Cn1cncc1CN1CCC(Nc2ccc(CO)c([N+](=O)[O-])c2)C1 |
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