SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOC(=O)CN(C(C)C)S(=O)(=O)c1cc(F)cc(F)c1 | 499992 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | S6(=O)(=O)c1cc(F)cc(F)c1.C2(=O)C4.N456.C5(C)C.CC3.O23 |
CCOc1ncccc1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2 | 191829 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][=Branch2] | c16ccc2c(c1)NC(=O)C(C)O2.c15ncccc17.C37=O.CC4.O45.N36 |
CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)c1 | 464022 | [C][C][N][C][=N][C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1] | n17cnc(S5(=O)=O)c1.N15CCC6CC1.N14CCCC1.C46=O.CC7 |
Cc1c(C(=O)N(C)CC(C)(CO)CO)cnn1C1CCCC1 | 1542198 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=N][N][Ring1][S][C][C][C][C][C][Ring1][Branch1] | Cc1c4cnn15.C3C(C)(CO)CO.C15CCCC1.C24=O.N23C |
CCc1nc2n(n1)CCCC2NC(=O)CCNC(=O)OC | 1904513 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C] | c17nc2n(n1)CCCC2N4.C4(=O)CC6.C35=O.CC7.N56.O3C |
Cc1cccc(C)c1NC(=O)NCCc1ccc(-n2cccn2)cc1 | 1707063 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | Cc1cccc(C)c16.c17ccc8cc1.n18cccn1.C34=O.C5C7.N36.N45 |
CC1CCCN(C(=O)CNc2cc3c(cc2Cl)NC(=O)CO3)C1 | 1627370 | [C][C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2][C][Ring2][Ring1][=Branch1] | c16cc2c(cc1Cl)NC(=O)CO2.CC1CCCN4C1.C4(=O)C5.N56 |
CC(C)n1nccc1NC(=O)Cc1cccc(Cl)c1 | 931801 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.n14nccc13.C2(=O)C5.CC4C.N23 |
Cc1ccc(C(C(=O)NCCc2nc(C(C)C)no2)N(C)C)cc1 | 1740817 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][N][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c16nc7no1.C48C3=O.C5C6.C7(C)C.N4(C)C.N35 |
O=C(c1ccc(C(F)(F)F)nc1)N1CCCC1c1ccncc1 | 480641 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccc4nc1.N12CCCC15.c15ccncc1.C4(F)(F)F.O=C23 |
CCC(NS(=O)(=O)c1ccccc1)c1nccs1 | 1714503 | [C][C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1] | S3(=O)(=O)c1ccccc1.c14nccs1.CCC24.N23 |
CC(=O)Nc1ccc(N2CC(C(=O)NC(C)(C)C)CC2=O)cc1 | 211273 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.N18CC7CC1=O.C5(C)(C)C.CC3=O.C47=O.N36.N45 |
O=C(Nc1cnc2ccccc2c1)C1CC(=O)N(Cc2ccccc2)C1 | 1357958 | [O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | c14cnc2ccccc2c1.C15CC(=O)N6C1.c17ccccc1.O=C35.N34.C67 |
COc1ccc(OC(=O)CCC(=O)c2cccs2)cc1 | 1186399 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c14ccc5cc1.C3(=O)CCC6=O.c16cccs1.CO4.O35 |
CCOC(=O)c1ccsc1NCc1ccco1 | 1261495 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccsc15.c17ccco1.C26=O.CC3.O23.N45.C47 |
CCOCC(=O)Nc1cc(NC(C)=O)ccc1OC | 341326 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][O][C] | c17cc8ccc16.C5C2=O.C3(C)=O.CC4.O45.N27.N38.O6C |
CCNC(=O)c1cccc(NC(=O)NCc2ccc(OC)c(F)c2)c1 | 1107171 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c1%11ccc6c(F)c1.c1%10cccc9c1.C3%10=O.C45=O.CC7.N37.N49.N58.C8%11.O6C |
COC(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2)cc1 | 813663 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc6cc1.c19ccccc1.C5C4=O.C38=O.N47C.CO3.O56.C79 |
Cc1ccncc1NC(=O)NCCc1ccccn1 | 1322464 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1ccncc15.c16ccccn1.C23=O.C4C6.N25.N34 |
C#CCNC(=O)NC(C)c1cccc(OC(C)C)c1 | 640959 | [C][#C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2] | c18cccc5c1.C#CC6.C23=O.C78C.C4(C)C.N26.N37.O45 |
CC(NC(=O)c1ccc(=O)n(C)n1)c1nnnn1-c1ccccc1 | 1079420 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(=O)n(C)n1.c15nnnn16.c16ccccc1.CC35.C24=O.N23 |
O=C(c1cc[nH]n1)N1CCC2(CCCN(C3CCOCC3)C2=O)C1 | 1405024 | [O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][Ring1][P] | N14CCC2(CCCN6C2=O)C1.C16CCOCC1.c15cc[nH]n1.O=C45 |
CCOC(=O)c1ccc(Sc2nc(Cc3cccs3)n[nH]2)nc1 | 383357 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][O][N][=C][Ring2][Ring1][C] | c16ccc9nc1.c1%10nc7n[nH]1.c18cccs1.C46=O.CC5.O45.S9%10.C78 |
O=C(CCNc1nc2ccccc2o1)N1CCCc2ccccc21 | 731030 | [O][=C][Branch1][P][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c15nc2ccccc2o1.O=C3CC4.N45 |
CCC1CCCCN1C(=O)NC1CCC(O)CC1 | 579367 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | C15CCCCN12.C14CCC(O)CC1.C23=O.CC5.N34 |
COCCn1c(-c2ccccc2C(=O)OC)nc2ccccc21 | 659672 | [C][O][C][C][N][C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16c7nc2ccccc21.c17ccccc15.C4C6.C35=O.CO4.O3C |
CCCCN(C)C(=O)C(CC)n1nc(C)n2c(cc3occc32)c1=O | 143057 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][N][=C][Branch1][C][C][N][C][=Branch1][O][=C][C][O][C][=C][C][=Ring1][Branch1][Ring1][Branch2][C][Ring1][=N][=O] | n16nc(C)n2c(cc3occc32)c1=O.C4(=O)C6CC.CCCC5.N45C |
Cc1c(C(=O)NC2CCCc3occc32)cnn1-c1ccncc1 | 1381682 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=N][N][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1] | N4C1CCCc2occc21.Cc1c5cnn16.c16ccncc1.C45=O |
CC(=O)c1c(C)[nH]c(C(=O)NCCSc2ccccc2)c1C | 1605755 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][P][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C] | c17c(C)[nH]c6c1C.c18ccccc1.CC7=O.C36=O.C4C5.N34.S58 |
O=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2ccccc12 | 174771 | [O][=C][NH1][C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | O=c1[nH]c5nc2ccccc12.n14nnc6n1.c16ccccc1.C45 |
CSc1cc(C(=O)N2CC(C)Sc3ccccc32)ccn1 | 1305748 | [C][S][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=N][Ring2][Ring1][Ring1] | N14CC(C)Sc2ccccc21.c16cc5ccn1.C45=O.CS6 |
Cc1ccccc1C(O)CN1CCc2ccccc21 | 424913 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.Cc1ccccc14.C4(O)C3 |
CCN1CCN(C(=O)CC(c2ccccc2C)n2cccc2)CC1 | 340378 | [C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] | N14CCN3CC1.c16ccccc1C.C3(=O)CC56.n15cccc1.CC4 |
CCN(CC)S(=O)(=O)CCNC(=O)N1CCC(C)CC1C | 1161022 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C] | N13CCC(C)CC1C.S7(=O)(=O)CC6.N457.C23=O.CC4.C5C.N26 |
CC(C)(C)c1ccc(C2(C(=O)NCc3csc(=O)[nH]3)CC2)cc1 | 1333340 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c18ccc9cc1.c17csc(=O)[nH]1.CC8(C)C.C169CC1.C46=O.N45.C57 |
CC(=O)Nc1ccc(Cl)c(NC(=O)NCC(C)(C)C(N)=O)c1 | 1228892 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][=C][Ring2][Ring1][C] | c16ccc(Cl)c7c1.C5C(C)(C)C(N)=O.CC2=O.C34=O.N26.N37.N45 |
CC(C(=O)N1CCc2ccccc21)n1nc(-c2ccccc2)ccc1=O | 323662 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O] | N13CCc2ccccc21.n14nc5ccc1=O.c15ccccc1.CC4C3=O |
COc1c(C)cc(C)cc1C(=O)N1CCC(=O)CC1 | 1247372 | [C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | c13c4cc(C)cc1C.N12CCC(=O)CC1.C24=O.CO3 |
COc1cccc(S(=O)(=O)CC(=O)N2CCC(C(N)=O)CC2)c1 | 602357 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c14cccc(S(=O)(=O)CC3=O)c1.N13CCC5CC1.C5(N)=O.CO4 |
CCC(C)(C)c1nnc(NC(=O)COc2ccccc2)s1 | 1850159 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S] | c17nnc6s1.c15ccccc1.CCC7(C)C.C3(=O)C4.N36.O45 |
Cc1nnc2n1CCN(C(=O)c1cc(F)cc3[nH]cnc13)C2 | 940005 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][Ring2][Ring1][C] | Cc1nnc2n1CCN4C2.c15cc(F)cc2[nH]cnc12.C45=O |
CC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C#N)cc2)cc1 | 107014 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc(C#N)cc1.c17ccc6cc1.C3(=O)C4C.CC7=O.N36.O45 |
Cc1ccc(CN(C)C(=O)COc2ccc(C#N)cc2)o1 | 114897 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring2][Ring1][Ring2] | c15ccc(C#N)cc1.Cc1ccc7o1.C3(=O)C4.N36C.C67.O45 |
CC(=O)c1cc(Br)ccc1NC(=O)C1CCCOC1 | 1546716 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][C][Ring1][=Branch1] | c15cc(Br)ccc13.C14CCCOC1.CC5=O.C24=O.N23 |
N#CC1CN(C(=O)c2scnc2C2CC2)CCO1 | 1355533 | [N][#C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][O][Ring1][S] | N#CC1CN3CCO1.c14scnc15.C34=O.C15CC1 |
Cc1c(C(=O)NCCc2cccs2)nnn1Cc1ccccc1 | 543646 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][N][=N][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c5nnn16.c18ccccc1.c17cccs1.C35=O.C4C7.N34.C68 |
NC(=O)Cc1csc(NC(=O)CCC2CCCO2)n1 | 645511 | [N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][#C] | c16csc4n1.C3(=O)CC5.C15CCCO1.NC(=O)C6.N34 |
Cc1ccnc(C(NC(=O)CCc2c(C)nn(C)c2C)C2CC2)c1 | 881159 | [C][C][=C][C][=N][C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c17c(C)nn(C)c1C.Cc1ccnc5c1.C3(=O)CC7.C456.C16CC1.N34 |
O=S(=O)(NCC1OCC(NC2COC2)C1O)c1ccccc1 | 1150841 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][O][C][C][Branch1][Branch2][N][C][C][O][C][Ring1][Ring2][C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S4(=O)c1ccccc1.C17OCC5C1O.C16COC1.N34.C37.N56 |
CC1CCCN(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)C1 | 1095207 | [C][C][C][C][C][N][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][Ring2][Ring1][Branch1] | CC1CCCN(S(=O)(=O)N4)C1.c16ccc(F)cc1.C156CC1.C45 |
CN1CC(=O)N(c2cccc(F)c2)CC12CCN(C(=O)C1CCC1)C2 | 1516015 | [C][N][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][O] | CN1CC(=O)N5CC12CCN3C2.c15cccc(F)c1.C14CCC1.C34=O |
C=CCN1CCN(C(=O)c2n[nH]nc2Nc2ccc(CC)cc2)CC1 | 1859704 | [C][=C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=N][NH1][N][=C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1] | N14CCN3CC1.c16ccc8cc1.c17n[nH]nc15.C=CC4.C37=O.N56.C8C |
CC(C)(C)CC(NC(=O)N1CCCC(O)C1)C(F)(F)F | 1562842 | [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | CC(C)(C)CC4C(F)(F)F.N13CCCC(O)C1.C23=O.N24 |
CC(Sc1nnc(-c2ccc[nH]2)o1)C(=O)NCC1CCCCC1 | 299302 | [C][C][Branch2][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c17nnc8o1.C16CCCCC1.CC5C3=O.c18ccc[nH]1.S57.N34.C46 |
CCN(Cc1ccc(OC)c(F)c1)C(=O)Nc1nncs1 | 580723 | [C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | c18ccc4c(F)c1.c17nncs1.N256.C23=O.CC5.C68.O4C.N37 |
Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCc2ccccc2C1 | 338607 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.Cc1nn5c(C)c14.c15ccccc1.C34=O |
Cc1cccc(NCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)c1 | 934968 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] | c18c(C)cc(C)cc1C.Cc1cccc7c1.C5C3=O.C6C4=O.N57.N36.N48 |
COc1ccc2c(c1)nc(CCO)n2Cc1ccccc1 | 1707078 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Ring2][C][C][O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc2c(c1)nc5n24.c16ccccc1.C5CO.CO3.C46 |
O=C(Cn1nc(-n2cncn2)ccc1=O)N(C1=CCCCC1)C1CC1 | 534663 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O][N][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | n15nc6ccc1=O.N34C1=CCCCC1.n16cncn1.O=C3C5.C14CC1 |
CCOc1ccc(-c2nnc3c(C)cccn23)cc1N | 472083 | [C][C][O][C][=C][C][=C][Branch1][P][C][=N][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring1][S][N] | c16nnc2c(C)cccn12.c15ccc6cc1N.CC4.O45 |
Cc1ccc(NC(=O)Cc2cccs2)cc1S(=O)(=O)N(C)C | 1598144 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1ccc5cc1S4(=O)=O.c16cccs1.C3(=O)C6.N4(C)C.N35 |
CCC(CO)NS(=O)(=O)c1cccc(C#N)c1 | 465943 | [C][C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | S3(=O)(=O)c1cccc(C#N)c1.CCC2CO.N23 |
O=C(Nc1cccc(C(=O)N2CCCC2)c1)N1CCOCC1 | 469362 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c16cccc7c1.N14CCOCC1.N15CCCC1.O=C34.C57=O.N36 |
O=C(COc1ccccc1)NCC(=O)Nc1nncs1 | 19440 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | c15ccccc1.c17nncs1.O=C2C4.C6C3=O.O45.N26.N37 |
CC(NS(=O)(=O)c1ccccc1C#N)C(=O)N(C)C | 640007 | [C][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C] | S4(=O)(=O)c1ccccc1C#N.CC3C2=O.N2(C)C.N34 |
CNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 | 606197 | [C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)C4CC(C)C.c15ccc(Cl)cc1.C35=O.CN2.N34 |
Cc1ccc(NC(=O)C(C)C)c(OCC2CCCO2)c1 | 762009 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc6c5c1.C3(=O)C(C)C.C17CCCO1.N36.O45.C47 |
CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 | 205898 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | S5(=O)(=O)c1ccc(C)cc1.c17ccc6c(C)c1.C37=O.CC4.N34.N56 |
CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)CC(C)N3)CC1 | 973232 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c18ccc2c(c1)CC(C)N2.N15CCN7CC1.C7C8=O.C45=O.CC6.O46 |
CCOC(=O)c1ccc(N2CCC(n3cncn3)CC2)nc1 | 995134 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O][N][=C][Ring1][P] | c17ccc6nc1.N16CCC8CC1.n18cncn1.C47=O.CC5.O45 |
CCOc1ccc(OCCNC(=O)c2ccccc2F)cc1 | 162969 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c19ccccc1F.C5C8.C39=O.CC4.O46.O57.N38 |
CCOc1ccc(CNC(=O)Nn2cnc3ccccc32)cc1OC | 999504 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | C4(=O)Nn1cnc2ccccc21.c16ccc9cc17.CC5.O56.C89.N48.O7C |
CCNC(CC(=O)OC)C(=O)c1c(C)c(C)cc(C)c1C | 1069842 | [C][C][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C] | c15c(C)c(C)cc(C)c1C.C4(CC2=O)C5=O.CC3.N34.O2C |
O=C(Oc1cccc(Cl)c1)C1CCCN1C(=O)C1CC1 | 1056682 | [O][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c14cccc(Cl)c1.C15CCCN13.O=C25.C36=O.C16CC1.O24 |
COc1cc2[nH]c(=O)n(Cc3cccs3)c(=O)c2cc1OC | 1054927 | [C][O][C][=C][C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][O][C] | c14cc2[nH]c(=O)n6c(=O)c2cc15.c17cccs1.CO4.C67.O5C |
CC1COCCN1CC(=O)N(CCC(N)=O)Cc1ccccc1 | 388548 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1COCCN13.c16ccccc1.C4CC(N)=O.C3C2=O.N245.C56 |
CC1=NCCN1C(=O)c1ccc(-c2ccccc2)cc1 | 456513 | [C][C][=N][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c14ccc5cc1.CC1=NCCN13.c15ccccc1.C34=O |
Cc1cc(C)c2c(c1)C1OCCCC1C(c1cccc(O)c1)N2 | 450676 | [C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Ring2][Ring1][C] | Cc1cc(C)c2c(c1)C1OCCCC1C3N2.c13cccc(O)c1 |
Cc1nc(C2CC3CN(C(=O)c4occc4C)CCC3O2)no1 | 1751143 | [C][C][=N][C][Branch2][Ring1][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=C][O][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | C17CC2CN5CCC2O1.Cc1nc7no1.c16occc1C.C56=O |
O=C(Nc1ccnn1Cc1cccc(Cl)c1Cl)c1ccncc1 | 275325 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16cccc(Cl)c1Cl.c13ccnn15.c14ccncc1.O=C24.N23.C56 |
CC(C)n1cc(Br)cc1C(=O)Nc1ccc2[nH]ncc2c1 | 495417 | [C][C][Branch1][C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2[nH]ncc2c1.n16cc(Br)cc15.CC6C.C35=O.N34 |
CCC(C)NC(=O)C(C)NC(=O)NCC1CCCOC1 | 691337 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][Ring1][=Branch1] | C18CCCOC1.C2(=O)C6C.CCC5C.C34=O.N25.N36.N47.C78 |
CCc1cccc(C)c1NC(=O)NC(CCCO)c1ccccc1 | 1713766 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc(C)c15.C47CCCO.c17ccccc1.C23=O.CC6.N25.N34 |
NC(=O)Cn1nc(-c2cccs2)c2ccccc2c1=O | 804020 | [N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | n13nc4c2ccccc2c1=O.c14cccs1.NC(=O)C3 |
NC(=O)C1CCN(S(=O)(=O)c2ccccc2Br)CC1 | 154842 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][S] | S3(=O)(=O)c1ccccc1Br.C14CCN3CC1.NC4=O |
O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CC1 | 1793585 | [O][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][C][C][Ring1][Ring1] | c15ccc2c(c1)OCCCO2.O=C3CCC5=O.C14CC1.N34 |
CC(C)Oc1ccc(CNC(=O)CN(C)S(C)(=O)=O)cc1F | 952225 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][P][F] | c14ccc8cc1F.C2(=O)C6.S7(C)(=O)=O.CC3C.N67C.O34.C58.N25 |
Cc1nn(CC(=O)NCC2CC2)c(C)c1CCO | 1548475 | [C][C][=N][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring1][=C][C][C][O] | Cc1nn5c(C)c17.C5C3=O.C16CC1.C7CO.N34.C46 |
CC(C)Oc1ccc(NC(=O)NC2c3ccccc3CC2O)cc1 | 1676028 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][Ring2] | N5C1c2ccccc2CC1O.c17ccc8cc1.CC6C.C45=O.O67.N48 |
CC(=O)NC(CC(=O)NCCCO)c1ccc(Cl)cc1 | 1553206 | [C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C46CC3=O.C5CCO.CC2=O.N24.N35 |
Cc1cccc(OCCC(=O)Nc2ccccc2N)c1 | 1794545 | [C][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c16ccccc1N.C4CC3=O.O45.N36 |
Cc1nccc2c3ccc(O)cc3n(S(=O)(=O)O)c12 | 128786 | [C][C][=N][C][=C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring2][Ring1][C][=Ring1][=C] | Cc1nccc2c3ccc(O)cc3n(S(=O)(=O)O)c12 |
N#Cc1c(CN2c3ccccc3CC2C(N)=O)cn2ccccc12 | 944655 | [N][#C][C][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Branch1][C][N][=O][=C][N][C][=C][C][=C][C][=Ring2][Ring1][=Branch1][Ring1][=Branch1] | N#Cc1c6cn2ccccc12.N14c2ccccc2CC15.C5(N)=O.C46 |
CC(=O)N1CCC(NC(=O)C2C(C=C(C)C)C2(C)C)CC1 | 741926 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C] | N13CCC5CC1.C16C(C=7)C1(C)C.CC3=O.C46=O.C=7(C)C.N45 |
NC(=O)c1ccc(CNC(=O)c2cccc(-n3cccn3)n2)o1 | 1237360 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][O][Ring2][Ring1][Ring2] | c17cccc9n1.c16ccc8o1.n19cccn1.NC6=O.C47=O.C58.N45 |
Cn1cnnc1SCC(=O)NCC1(c2ccccc2)CCCC1 | 357738 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | Cn1cnnc17.C168CCCC1.c18ccccc1.C5C3=O.S57.N34.C46 |
COCc1nc(C)cc(N2CC(=O)NC3CCCCC32)n1 | 1459643 | [C][O][C][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][C] | N15CC(=O)NC2CCCCC21.c16nc5cc(C)n1.CO4.C46 |
c1csc(-c2nnc(SCC3CCCO3)n2C2CC2)c1 | 651811 | [C][=C][S][C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][#Branch2][S][C][C][C][C][C][O][Ring1][Branch1][N][Ring1][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2] | c18nnc7n16.c1csc8c1.C15CCCO1.C16CC1.S47.C45 |
COc1ccc(NC(=O)NCCC(=O)N(C)C)cc1Cl | 625958 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][P][Cl] | c15ccc7cc1Cl.C6CC4=O.C23=O.N4(C)C.CO5.N27.N36 |
Cc1cc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)no1 | 344498 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][=N][O][Ring2][Ring1][=Branch1] | c17ccc(F)cc1.Cc1cc5no1.c16ncc7o1.C4(=O)CC6.N45 |
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