ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1368669 | CCCCc1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12 | [C][C][C][C][C][=N][N][=C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | c16nnc2c5nc3ccccc3n12.S4(=O)(=O)c1ccccc1.CCCC6.N45C |
CHEMBL1368670 | Cc1ccsc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][P] | c13nc4c5[nH]1.Cc1ccsc13.c14ccccc1.c15ccccc1 |
CHEMBL1368671 | CCc1ccc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)c1 | [C][C][C][=C][C][=C][N+1][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][C][Ring1][#Branch2][=C][Branch1][Ring1][C][#N][C][#N][=C][Ring2][Ring1][Branch1] | c15ccc[n+](C2=Nc3ccccc3[N-]C2=4)c1.C=4(C#N)C#N.CC5 |
CHEMBL1368672 | CCOC(=O)c1ccc(NC(=O)CSc2nc(SC)ns2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Ring1][S][C][=N][S][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c18ccc7cc1.c19nc%10ns1.C4(=O)C6.C38=O.CC5.O35.N47.S69.S%10C |
CHEMBL4941864 | COc1cc(C)ccc1OCCc1c(C)noc1C | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c13cc(C)ccc14.c15c(C)noc1C.C2C5.CO3.O24 |
CHEMBL4941865 | Cc1ccc(Cn2cnc3c2c(=O)n(C[C@H]2CCCO2)c(=O)n3-c2ccc(F)cc2F)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][S] | n14cnc2c1c(=O)n5c(=O)n28.c18ccc(F)cc1F.Cc1ccc7cc1.C16CCCO1.C47.C56 |
CHEMBL4941866 | CCCN(CCC)Cc1ccc(C(=O)N2CC=CC2)cc1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][=N] | c18ccc7cc1.N13CC=CC1.CCC4.N456.C5CC.C37=O.C68 |
CHEMBL4941867 | CC[C@@H](CO)NCc1ccc(OC)cc1OC | [C][C][C@@H1][Branch1][Ring1][C][O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c16ccc2cc13.CCC4CO.N45.C56.O2C.O3C |
CHEMBL4941868 | Fc1ccc([C@H](c2nnc(-c3ccccc3)o2)N2CCC3(CC2)OCCO3)cc1 | [F][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][N] | N14CCC2(CC1)OCCO2.Fc1ccc6cc1.c15nnc7o1.c17ccccc1.C456 |
CHEMBL1368673 | COc1ccccc1-n1c(=O)n(C)c2c(C(N)=O)nc(-c3cc(OC)c(OC)c(OC)c3)nc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][#Branch2] | n19c(=O)n(C)c2c8nc%10nc21.c1%10cc5c6c7c1.c14ccccc19.C8(N)=O.CO4.O5C.O6C.O7C |
CHEMBL1368674 | COCCn1c(C)cc(C(=O)CSc2nncn2-c2ccccc2)c1C | [C][O][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C] | n16c(C)cc5c1C.c18nncn17.c17ccccc1.C5(=O)C4.C3C6.CO3.S48 |
CHEMBL1368809 | CN(Cc1ccccc1)C(=O)c1cc(-c2ccc(Br)cc2)on1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][N][=Ring1][N] | c17ccc(Br)cc1.c16ccccc1.c15cc7on1.CN34.C35=O.C46 |
CHEMBL1368936 | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc2c(c1)C(C)=CC(C)(C)N23.c17ccccc1.C34=O.CC5.O56.N47 |
CHEMBL4941936 | CCCc1cc(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)n(C)n1 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c17cc5n(C)n1.C18CCC6CC1.CCC7.C35=O.C6(=O)O.N34.C48 |
CHEMBL4941937 | O=C(COc1ccccc1F)N1C2C=CCC1CC2 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch1] | N13C2C=CCC1CC2.c15ccccc1F.O=C3C4.O45 |
CHEMBL4941938 | O=C(Cn1ncccc1=O)N1CC(S(=O)(=O)C2CCCCC2)C1 | [O][=C][Branch1][O][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N] | N13CC(S(=O)(=O)C2CCCCC2)C1.n14ncccc1=O.O=C3C4 |
CHEMBL1368937 | c1cncc(-c2cc(-c3cc(-c4cccnc4)[nH]n3)n[nH]2)c1 | [C][=C][N][=C][C][Branch2][Ring1][N][C][=C][C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][N][=Ring1][O][=N][NH1][Ring1][S][=C][Ring2][Ring1][=Branch1] | c1cncc6c1.c16cc5n[nH]1.c15cc7[nH]n1.c17cccnc1 |
CHEMBL1368938 | C/C=C/C(O)c1ccc2ccccc2c1 | [C][/C][=C][/C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.C=3C4O.CC=3 |
CHEMBL1368939 | Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCCC(C)C1 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1cc2ccccc2c(=O)n16.N14CCCC(C)C1.C6C3=O.C5C4=O.N35 |
CHEMBL1368941 | CC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][Ring1][Branch2][C][Ring1][Branch1][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2] | N16C(=O)C2C(C1=O)C1C=CC2C12CC2.c15cccc6c1.CC4=O.O45 |
CHEMBL1368942 | COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=Ring2][Ring1][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][N][Ring2][Ring1][S][C... | C19%13C2c3cc%10n%12c3CC2CN18.c16ccccc1.c1%14ccc(C)o1.c1%11ccccc1.N17CCCC1.C59=O.C7%10=O.C8%11=O.CO5.C%136.C%12%14 |
CHEMBL1369076 | Cn1nnc2cc(C(=O)NC3CC3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][Ring1][#C] | Cn1nnc2cc6ccc21.C46=O.C15CC1.N45 |
CHEMBL1369077 | Cc1ccccc1-n1c(=O)c2ccccc2n2c(O)nnc12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][O][=N][N][=C][Ring1][#C][Ring1][=Branch1] | n13c(=O)c2ccccc2n2c(O)nnc12.Cc1ccccc13 |
CHEMBL1369204 | CC1CCCCN1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][C] | S5(=O)(=O)c1cccc2nsnc12.CC1CCCCN14.C16CCCN5C1.C46=O |
CHEMBL1369206 | COc1ccc(OC)c(NC(=O)C2C3CCC(O3)C2C(=O)O)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch1] | c15ccc6c7c1.C18C2CCC(O2)C19.C48=O.C9(=O)O.CO5.O6C.N47 |
CHEMBL1369207 | Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(OC(C)C)c1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2] | Cc1onc8c17.c16cccc5c1.c18ccccc1.C37=O.C4(C)C.N36.O45 |
CHEMBL1369209 | C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(N)=O)cc2)c1 | [C][=C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | C=C(C)c1cccc8c1.c16ccc7cc1.C58(C)C.C34=O.C7(N)=O.N35.N46 |
CHEMBL4942124 | CN1C[C@H](CNC(=O)Cc2ccsc2)OCC1=O | [C][N][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][O][C][C][Ring1][S][=O] | CN1CC5OCC1=O.c16ccsc1.C3(=O)C6.C45.N34 |
CHEMBL4942125 | O=C(NCc1ccco1)C1CCCC(F)C1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][Branch1][C][F][C][Ring1][#Branch1] | C14CCCC(F)C1.c15ccco1.O=C24.N23.C35 |
CHEMBL4942126 | CCCCc1noc([C@H](C)S(=O)(=O)Cc2ccn(-c3ccccc3)n2)n1 | [C][C][C][C][C][=N][O][C][Branch2][Ring1][=C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=N][Ring2][Ring1][=Branch1] | C5(C)S(=O)(=O)C6.c14noc5n1.c16ccn7n1.c17ccccc1.CCCC4 |
CHEMBL4942127 | CNc1ncccc1C(=O)NC(Cc1ccccn1)[C@H]1C[C@H](O)C1 | [C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1] | c14ncccc15.c16ccccn1.C17CC(O)C1.C37C6.C25=O.CN4.N23 |
CHEMBL4942128 | Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1[C@H]1CCS(=O)(=O)C1 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][S][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | Cc1cc3c(C)n15.n14cnc(C#N)n1.C15CCS(=O)(=O)C1.C3(=O)C4 |
CHEMBL4942129 | Clc1cccc(CNc2ncnc3c2nc2n3CCCCC2)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | c15ncnc2c1nc1n2CCCCC1.Clc1cccc6c1.C46.N45 |
CHEMBL4942130 | Cc1cc(NC(=O)c2ccc3ccccc3c2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][Ring1][Branch2][N][=Ring2][Ring1][N] | c16ccc2ccccc2c1.c17nc2c(c(=O)[nH]1)CCC2.Cc1cc5n7n1.C46=O.N45 |
CHEMBL4942131 | Cc1ccc(S(=O)(=O)Nc2cnc(N3CCNCC3)c(C(=O)NC(C)C)c2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][=N] | Cc1ccc(S6(=O)=O)c(C)c1.c18cnc7c9c1.N17CCNCC1.C49=O.C5(C)C.N68.N45 |
CHEMBL4942132 | CC(C)CCc1nc(N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1 | [C][C][Branch1][C][C][C][C][C][=N][C][Branch2][Ring1][#C][N][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][P][=C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][P] | c16nc5c2cnn7c2n1.S4(=O)(=O)c1ccc(Br)cc1.N15CCCN4CC1.c17cccc(Cl)c1.CC(C)CC6 |
CHEMBL1369344 | Cc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#C] | c1%10ccc2c(c1)OCO2.c19nc8cc%10n1.Cc1ccc7cc1.C5(=O)CC6.C8(F)(F)F.N57.S69 |
CHEMBL1369476 | Cc1ccc(-n2c(S)nnc2-c2cnccn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc3cc1.n13c4nnc1S.c14cnccn1 |
CHEMBL1369477 | COc1ccc(-c2cn3c(n2)sc2cc(C(=O)Nc4ccc(F)cc4)ccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N] | c19cn2c(n1)sc1cc8ccc12.c16ccc9cc1.c17ccc(F)cc1.C58=O.CO6.N57 |
CHEMBL4942197 | CC(=O)Nc1cccc(-c2ccc3c(c2)CNCC3)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][=C][Ring1][S] | c16ccc2c(c1)CNCC2.c15cccc6c1.CC4=O.N45 |
CHEMBL4942198 | Cc1nccn1-c1ccccc1Cn1cc([C@H]2CCOC2)nn1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][=N][Ring1][#Branch2] | c15ccccc14.Cc1nccn15.n13cc6nn1.C16CCOC1.C34 |
CHEMBL4942199 | COc1ncc(C(=O)N2C[C@@H](c3ccccc3)CC2(C)C)cn1 | [C][O][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][Branch1][C][C][C][C][=N][Ring2][Ring1][Branch1] | N14CC7CC1(C)C.c15ncc6cn1.c17ccccc1.C46=O.CO5 |
CHEMBL4942201 | CCC(C)(C)C(=O)N1CCC[C@@H]1CCc1ncc(C)n1C(C)C | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C] | CCC(C)(C)C2=O.c15ncc(C)n13.N12CCCC14.C4C5.C3(C)C |
CHEMBL4942202 | Cc1ccc(Nc2nnc(CC(=O)Nc3ccc(OC(F)(F)F)cc3)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=N][N][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][S][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O] | Cc1ccc7cc1.c18ccc5cc1.c16nnc9s1.O5C(F)(F)F.C9C4=O.N67.N48 |
CHEMBL4942203 | O=C(Cn1ccnc1)N(c1ccccc1)C1CCCCC1 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c13ccccc1.C14CCCCC1.n15ccnc1.O=C2C5.N234 |
CHEMBL1369481 | C=CCc1c(C)nc2ccc(C(=O)OCC)cc2c1Cl | [C][=C][C][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][Ring1][O][=C][Ring1][S][Cl] | c16c(C)nc2ccc5cc2c1Cl.C=CC6.C35=O.O34.C4C |
CHEMBL1369482 | C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O | [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#... | CC12CCC3c4ccc7cc4CCC3C1CC(O)C2O.C16OC8C(O)C(O)C1O.C8(=O)[O-].O67 |
CHEMBL1790840 | CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O | [C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Bra... | C5(=O)C%10CCC(=O)O.CCC(C)C9C7=O.C6(=O)C(N)C(C)C.c14ccc(O)cc1.C1%12CCCN15.N17CCCC13.C%11(C4)C(=O)O.C2%12=O.C83=O.N29.N6%10.N8%11 |
CHEMBL1369641 | COc1ccc(-c2cn(-c3ccc(OC)cc3)c(S)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][S][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.c17cn6c(S)n1.c16ccc5cc1.CO4.O5C |
CHEMBL1369643 | O=C(Nc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)s1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c18ccc(F)cc1.c16ccccc1.c15nnc7s1.O=C34.N36.N45.C78 |
CHEMBL1369645 | O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cn1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c14nc2ccccc2c(=O)n15.O=C1c2ccccc2C(=O)N13.c15ccc(Br)cn1.C34 |
CHEMBL4942324 | Cn1nncc1NC(=O)NC1(C(F)(F)F)CCC1 | [C][N][N][=N][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Branch2] | Cn1nncc15.C146CCC1.C6(F)(F)F.C23=O.N25.N34 |
CHEMBL1369646 | CC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1 | [C][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Ring1][#C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C13C7NC(=O)N4C1C.c17cccc6c1.c15ccccc1.C6(F)(F)F.CC3=O.C45 |
CHEMBL1365621 | COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCCO)c3ccco3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | c16ccc%10cc1.N1%10CCN7CC1.C4(=O)C5=O.c1%11ccco1.C7%11C8.C9CCO.CO6.N48.N59 |
CHEMBL1365749 | CC1Cc2ccccc2N1C1=NS(=O)(=O)c2ccccc21 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | CC1Cc2ccccc2N1C1=NS(=O)(=O)c2ccccc21 |
CHEMBL4942395 | N[C@H]1CCCCN(Cc2noc(-c3ccccc3)n2)C1 | [N][C@H1][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring1] | NC1CCCCN4C1.c15noc6n1.c16ccccc1.C45 |
CHEMBL1365752 | CC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3ccccc3)cc2)C1=O | [C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][#C][=O] | CC1=C(c2ccc(C)cc2)S(=O)(=O)N7C1=O.c18ccc6cc1.c19ccccc1.C46=O.C78.N45.C59 |
CHEMBL1365753 | N#Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc(S4(=O)=O)cc1.c15ccc2ccccc2n1.N45 |
CHEMBL4942450 | O=C(C[C@H]1CCN(C(=O)c2cc(F)ccc2F)C1)NC1CC1 | [O][=C][Branch2][Ring1][O][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring1][#C][N][C][C][C][Ring1][Ring1] | c16cc(F)ccc1F.C17CCN4C1.O=C3C7.C46=O.C15CC1.N35 |
CHEMBL4942451 | O=C(CCc1nc(C2CCCC2)no1)Nc1cncnc1N1CCCC1 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c15cncnc14.c16nc7no1.O=C3CC6.C17CCCC1.N14CCCC1.N35 |
CHEMBL4942452 | CCCn1ncc(CN2CCC[C@H]2COC)c1C | [C][C][C][N][N][=C][C][Branch1][N][C][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][=C][Ring1][=C][C] | n15ncc7c1C.N14CCCC16.CCC5.C47.C36.O3C |
CHEMBL4942453 | FC(F)(F)c1ccccc1CN1CCC(O[C@H]2CCOC2)CC1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][=Branch2][O][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][N] | c16ccccc17.N15CCC3CC1.C14CCOC1.FC6(F)F.C57.O34 |
CHEMBL1365755 | Cc1cc(C(=O)C[S+]([O-])c2ccc(F)cc2)cc(C)c1OC(=O)N(C)C | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C] | C6(=O)C[S+]([O-])c1ccc(F)cc1.Cc1cc6cc(C)c15.C34=O.N4(C)C.O35 |
CHEMBL1365885 | O=C(CNCCc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1 | [O][=C][Branch1][S][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c19ccc(Cl)cc1.c17ccc8cc1.N14CCCCC1.O=C3C5.C6C9.C48=O.N56.N37 |
CHEMBL1365886 | COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl][C][C][Ring2][Ring1][N] | c15cc2c(cc16)CN4CC2.c18cc(S7(=O)=O)ccc1Cl.N17CCOCC1.C48=O.CO5.O6C |
CHEMBL1366009 | CCCS(=O)(=O)Nc1cccc(-c2cn3ccsc3n2)c1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring1][=C] | c16cn2ccsc2n1.c15cccc6c1.CCCS4(=O)=O.N45 |
CHEMBL1366010 | COc1ccc(CCNc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][Ring1][S][C][=C][Ring2][Ring1][=Branch2][O][C] | c14ccc9cc15.c17nc%10c8s1.c1%10ccc(F)cc1.C8C(=O)O.C9C6.CO4.N67.O5C |
CHEMBL1366011 | Cc1ccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)c(Br)c1 | [C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][O][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][C][Ring1][=Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch2] | c17nc(O)c2c3c(sc2n1)CCCC3.Cc1ccc6c(Br)c1.C5(=O)CC7.N56 |
CHEMBL1366012 | Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][=C][Ring2][Ring1][=Branch2] | Cc1ccc(O)c5c1.c17ccc(Cl)cc1.c16ccc7o1.N5C(=S)N4.C46=O |
CHEMBL1366013 | Cc1cccc(C(=S)N2CCOCC2)n1 | [C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C] | Cc1cccc(C(=S)N2CCOCC2)n1 |
CHEMBL4942532 | Cc1cc(C)cc(NC(N)=NC2CC2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][N][N][C][Branch1][C][N][=N][C][C][C][Ring1][Ring1][=C][Ring1][=C] | Cc1cc3cc(C)c1.N3C(N)=NC1CC1 |
CHEMBL4942533 | O=C1c2ccccc2O[C@@]2(C=Cc3ccccc3O2)N1Cc1ccccc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1c2ccccc2OC2(C=Cc3ccccc3O2)N14.c15ccccc1.C45 |
CHEMBL4942534 | CCOC(=O)c1sc2nc(-c3ccc(C)c(C)c3)c(NCc3cccc(F)c3)n2c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][C] | c18sc2nc%10c7n2c1C.c1%10ccc(C)c(C)c1.c19cccc(F)c1.C48=O.CC5.O45.N67.C69 |
CHEMBL4942535 | CC[C@H](C)[C@H](N)C(=O)NCc1noc(C(N)=O)n1 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][Branch2] | CCC(C)C(N)C2=O.c15noc4n1.C4(N)=O.N23.C35 |
CHEMBL4942536 | Cc1noc(Cc2ccc(NCc3nocc3C)cc2)n1 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][N][C][C][=N][O][C][=C][Ring1][Branch1][C][C][=C][Ring1][=C][=N][Ring2][Ring1][Ring2] | c18ccc5cc1.Cc1noc6n1.c17nocc1C.C68.N45.C47 |
CHEMBL1366014 | COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccco4)cc3-c3ccccc3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][=N][O][C][Branch2][Ring1][S][C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S] | c16ccc(C2=NOC%10C2)cc1.n19nc8cc1%12.c1%12ccccc1.c1%11ccco1.C58=O.CO6.C9%10.N57.C7%11 |
CHEMBL1366142 | O=C(NCC1COc2ccccc2O1)c1cc2ccccc2o1 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C16COc2ccccc2O1.c15cc2ccccc2o1.O=C35.N34.C46 |
CHEMBL1366143 | COc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)C2COc3ccccc3O2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][O][C] | C1%12COc2ccccc2O1.c17ccc5cc18.C1%11CCCCC1.C95C4=O.C1%13CCCO1.N69%10.C6%12=O.CO7.N4%11.C%10%13.O8C |
CHEMBL4942594 | Cc1n[nH]c(CCC(=O)NCc2nc(C)c(C)n2C)c1C | [C][C][=N][NH1][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C] | c16nc(C)c(C)n1C.Cc1n[nH]c5c1C.C5CC3=O.N34.C46 |
CHEMBL4942595 | CC1CN(C(=O)NC(C)c2csc(C3CC3)n2)CCO1 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][O][Ring2][Ring1][Ring1] | CC1CN4CCO1.c17csc8n1.C45=O.C67C.C18CC1.N56 |
CHEMBL4942596 | Cc1ccc(-c2noc(C[C@H]3CCCCNC3=O)n2)c(OC2CCCC2)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][C][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][=N][Ring1][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch2] | Cc1ccc8c5c1.C17CCCCNC1=O.c18noc6n1.C14CCCC1.C67.O45 |
CHEMBL4942597 | O=C(NC[C@H]1CCCO1)c1cccc2cc(O)ccc12 | [O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1] | c15cccc2cc(O)ccc12.C16CCCO1.O=C35.N34.C46 |
CHEMBL4942598 | CCOC(=O)N1CCC(N2CCOc3c(cc(-c4ccc(OC)nn4)cc3OC)C2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring2][N][C][C][O][C][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=C][Ring1][=C][O][C][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O] | N1%10CCOc2c9cc%11cc2C1.N16CCC%10CC1.c1%11ccc8nn1.C56=O.CC7.O57.O8C.O9C |
CHEMBL4942599 | O=C(c1cncc(-n2ccnn2)c1)N1CC(N2CCCC2=O)C1 | [O][=C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][#Branch2] | c14cncc5c1.N16CCCC1=O.n15ccnn1.N13CC6C1.O=C34 |
CHEMBL4942600 | O=C(C[C@@H](c1ccccc1O)N1CCCCC1)N1CCCCC1 | [O][=C][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14ccccc1O.O=C2CC34.N13CCCCC1.N12CCCCC1 |
CHEMBL4942601 | CC(C)[C@@H]1N(C(=O)c2ccnc3c(C(N)=O)cnn23)CC12CCC2 | [C][C][Branch1][C][C][C@@H1][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][N][Ring1][N][Ring1][Branch2][C][C][Ring2][Ring1][C][C][C][C][Ring1][Ring2] | c15ccnc2c6cnn12.C17N4CC12CCC2.CC7C.C45=O.C6(N)=O |
CHEMBL1366270 | CC(=O)c1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | n17c(=O)c2cccn2c2ccccc21.c16ccc5cc1.C4(=O)C7.CC6=O.N45 |
CHEMBL1366272 | O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cn1 | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | C=4c1ccccc1.c13ccc(Cl)cn1.O=C2C=4.N23 |
CHEMBL1366273 | Cc1cccn2c(=O)c(/C=C(\C#N)c3nc4ccccc4s3)c(Oc3ccc(Br)cc3)nc12 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][/C][=C][Branch1][Ring1][\C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][S][Ring2][Ring1][N] | Cc1cccn2c(=O)c(C=7)c5nc12.C=7(C#N)c1nc2ccccc2s1.c16ccc(Br)cc1.O56 |
CHEMBL4942644 | CNc1nc(-c2cncnc2)ncc1F | [C][N][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][F] | c13nc4ncc1F.c14cncnc1.CN3 |
CHEMBL4942645 | Cc1ccc(NC(=O)Cc2c(C)nc3nc(-c4cccnc4)nn3c2C)cc1C | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][S][C][C][=C][Ring2][Ring1][O][C] | c17c(C)nc2nc8nn2c1C.Cc1ccc6cc1C.c18cccnc1.C5(=O)C7.N56 |
CHEMBL4942646 | COc1ccc(C)cc1S(=O)(=O)N1CCCN(C2CCC2)CC1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][O] | c13ccc(C)cc1S4(=O)=O.N14CCCN5CC1.C15CCC1.CO3 |
CHEMBL4942647 | CCc1ccc(Cn2nc(CC(N)=O)nc2-c2cnn3ccn(C)c23)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][S][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][C][=N][N][C][=C][N][Branch1][C][C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c18cnn2ccn(C)c12.c16ccc7cc1.n14nc5nc18.C5C(N)=O.CC6.C47 |
CHEMBL4942648 | CS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(F)c3occc23)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][O][C][=C][C][Ring1][#Branch2][=Ring1][Branch1][C][Ring1][P] | c15ccc(F)c2occc12.CS(=O)(=O)C1CCN4C1.C45=O |
CHEMBL1366406 | Oc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1 | [O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Oc1ccc4cc1.c14nccc5n1.c15ccc(Br)cc1 |
CHEMBL1366407 | O=Cc1ccc(-n2cc(C=O)c3ccccc32)cc1 | [O][=C][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring1][P] | n14cc(C=O)c2ccccc21.O=Cc1ccc4cc1 |
CHEMBL1366408 | Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O | [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2]... | Cc1c4c(O)cc2c1C(=O)c1c(O)c6c(O)c(O)c1C2=O.C16OC5C(O)C(O)C1O.C4(=O)O.C5O |
CHEMBL1366531 | FC(F)(F)c1cccc(Cc2noc(CN3CCC(c4ccncc4)CC3)n2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][S][C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | c18cccc9c1.N15CCC%10CC1.c16noc7n1.c1%10ccncc1.FC8(F)F.C69.C57 |
CHEMBL1366532 | CCC1(C)CC2(CCCN(CCC(=O)c3ccccc3)C2)CCO1 | [C][C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][C][O][Ring2][Ring1][=Branch1] | C16(C)CC2(CCCN4C2)CCO1.c15ccccc1.C4CC5=O.CC6 |
CHEMBL4942713 | O=S1(=O)CC[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 | [O][=S][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc2c(c1)OCCO2.O=S1(=O)CCC5C1.N45 |
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