SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(-c2nnc(-c3cccc(N)c3)o2)cc1 | 1622355 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc5cc1.c16cccc(N)c1.c15nnc6o1.CO4 |
CC(=O)c1cccc(S(=O)(=O)N=c2[nH]c(C)cs2)c1 | 1798746 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][NH1][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][S] | c13cccc(S(=O)(=O)N=c2[nH]c(C)cs2)c1.CC3=O |
CC1COC(CO)CN1S(=O)(=O)c1ccc2c(c1)C(=O)NCC2 | 1912175 | [C][C][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2] | S3(=O)(=O)c1ccc2c(c1)C(=O)NCC2.CC1COC4CN13.C4O |
Cc1cc(NC(=O)CN2c3ccccc3CC2C)on1 | 528170 | [C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][O][N][=Ring2][Ring1][Ring1] | N15c2ccccc2CC1C.Cc1cc6on1.C4(=O)C5.N46 |
CN(C)C(=O)c1ccc(CNc2nc3cc(Cl)ccc3s2)[nH]1 | 1484593 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][NH1][Ring1][P] | c16nc2cc(Cl)ccc2s1.c17ccc8[nH]1.CN4C.C47=O.C58.N56 |
O=S1(=O)COCCN1Cc1ccc(Cl)c(F)c1 | 1409929 | [O][=S][=Branch1][C][=O][C][O][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | O=S1(=O)COCCN12.c13ccc(Cl)c(F)c1.C23 |
COC(=O)Nc1ccc(N2CCOC2=O)c(Cl)c1 | 980376 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][Branch1][C][Cl][=C][Ring1][=N] | c15ccc6c(Cl)c1.N16CCOC1=O.C34=O.CO3.N45 |
CC(C)N(CCO)S(=O)(=O)c1ccc(F)c(F)c1F | 1638204 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | S4(=O)(=O)c1ccc(F)c(F)c1F.CC2C.N234.C3CO |
Cc1nn(CC(=O)N2CCOCC2CC(C)C)c(C)c1Cl | 1866980 | [C][C][=N][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1nn4c(C)c1Cl.N13CCOCC15.C4C3=O.C5C(C)C |
CC(C)C(=O)N1CCN(C(=O)c2cc3scnc3[nH]2)CC1 | 1172616 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][S][C][=N][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][C][Ring1][S] | c16cc2scnc2[nH]1.N14CCN5CC1.CC(C)C4=O.C56=O |
CCCC1CN(C(=O)c2csc(C3CCCO3)n2)CCO1 | 1331251 | [C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][C][O][Ring2][Ring1][C] | C16CN4CCO1.c15csc7n1.C17CCCO1.CCC6.C45=O |
NC(=O)C1CCN(c2cccc3cnccc23)CC1 | 1723971 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S] | c14cccc2cnccc12.C15CCN4CC1.NC5=O |
CC(Oc1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCCC1 | 238885 | [C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | c15cccc7c1.C16CCCCCC1.N17CCCC1=O.CC4C3=O.O45.N36 |
CN(C)C(=O)OCCn1nc(-c2ccc(F)cc2)ccc1=O | 1545388 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | n16nc7ccc1=O.c17ccc(F)cc1.CN4C.C34=O.C5C6.O35 |
Cc1occc1C(=O)N(C)Cc1ccc2c(c1)OCCO2 | 392908 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.Cc1occc15.C35=O.N34C.C46 |
CN1CCc2nc(C(=O)NCc3ccccc3)sc2C1 | 1099054 | [C][N][C][C][C][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][#C][C][Ring2][Ring1][Ring1] | CN1CCc2nc6sc2C1.c17ccccc1.C46=O.N45.C57 |
Cc1nn2ccccc2c1C(=O)NCCNC(=O)NC1CCCCC1 | 1172041 | [C][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nn2ccccc2c19.C18CCCCC1.C39=O.C6C7.C45=O.N36.N47.N58 |
CCOC(=O)CNC(=O)c1cc2cc(C)ccc2o1 | 567133 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c17cc2cc(C)ccc2o1.C3(=O)C6.C47=O.CC5.O35.N46 |
C#CCOC(=O)c1ccccc1C(=O)NCc1ccccc1 | 351644 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc17.c18ccccc1.C#CC4.C26=O.C37=O.O24.N35.C58 |
CC(=O)N1Cc2ccccc2CC1C(=O)N(C)Cc1ccncc1 | 1477661 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | N13Cc2ccccc2CC16.c17ccncc1.CC3=O.C46=O.N45C.C57 |
COCCN(CC(F)(F)F)C(=O)c1oc2ccc(OC)cc2c1C | 849692 | [C][O][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C] | c18oc2ccc5cc2c1C.C7C(F)(F)F.C4C6.N367.C38=O.CO4.O5C |
Cc1cc(C(=O)CN2CCN(C(=O)C(C)(C)C)CC2)c(C)[nH]1 | 1853021 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=C][Branch1][C][C][NH1][Ring2][Ring1][Branch1] | Cc1cc5c(C)[nH]1.N14CCN3CC1.C3(=O)C(C)(C)C.C5(=O)C4 |
O=C(NC1CCCCCC1)c1ccc2c(c1)nc1n2CCOC1 | 1623027 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] | c15ccc2c(c1)nc1n2CCOC1.C14CCCCCC1.O=C35.N34 |
COc1ccc(OCCN(C)C(=O)c2ccc(N)cc2)cc1 | 1646383 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c18ccc(N)cc1.C4C7.N37C.C38=O.CO5.O46 |
Cc1cccc(-n2ccnc(NC(=O)c3ccc(F)cc3)c2=O)c1 | 1855040 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=O][=C][Ring2][Ring1][#Branch1] | n17ccnc5c1=O.Cc1cccc7c1.c16ccc(F)cc1.C46=O.N45 |
CC1CCc2sc(C(=O)NC(C)c3ccccn3)cc2C1 | 402787 | [C][C][C][C][C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=Ring1][S][C][Ring2][Ring1][Ring2] | CC1CCc2sc6cc2C1.c17ccccn1.C46=O.C57C.N45 |
CCc1noc(CN(C)C(=O)Nc2cnc3c(cnn3C(C)C)c2)n1 | 1689352 | [C][C][C][=N][O][C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch1] | c17cnc2c(cnn28)c1.c19noc%10n1.N46C.C45=O.C8(C)C.CC9.C6%10.N57 |
CCCC(=O)N1CCC(OC(=O)c2cscc2C)CC1 | 1458822 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][Ring1][#C] | N14CCC5CC1.c16cscc1C.CCCC4=O.C36=O.O35 |
CCN(Cc1cnn(C)c1)S(=O)(=O)c1cccs1 | 1836055 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S4(=O)(=O)c1cccs1.c15cnn(C)c1.N234.CC2.C35 |
O=C(Nc1cc(F)ccc1F)c1cncc(Br)c1 | 273512 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13cc(F)ccc1F.c14cncc(Br)c1.O=C24.N23 |
O=C(Nc1ccccc1N1CCCC1=O)c1cc(F)cc(F)c1 | 250003 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c14cc(F)cc(F)c1.c13ccccc15.N15CCCC1=O.O=C24.N23 |
CC1CCc2nc(NC(=O)c3cc(Cl)ccn3)sc2C1 | 402833 | [C][C][C][C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][S][C][=Ring1][#C][C][Ring2][Ring1][Ring1] | CC1CCc2nc5sc2C1.c16cc(Cl)ccn1.C46=O.N45 |
CNc1ncc(CN(C)C(=O)CCc2[nH]nc3c2CCCC3)cn1 | 913031 | [C][N][C][=N][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | c17[nH]nc2c1CCCC2.c16ncc8cn1.C4(=O)CC7.N45C.CN6.C58 |
CN(Cc1ccccn1)C(=O)NCc1ccc(-n2cccn2)cc1 | 1846307 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c18ccc9cc1.c17ccccn1.n19cccn1.CN35.C34=O.C57.N46.C68 |
CC(=O)N1CCCC1C(=O)NCC1(c2ccccc2)CC1 | 528901 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | N13CCCC16.c18ccccc1.C178CC1.CC3=O.C46=O.N45.C57 |
COc1cccc(CNC(=O)NC(C)(C)c2cccc(F)c2)n1 | 1161188 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c15cccc8n1.c19cccc(F)c1.C79(C)C.C34=O.CO5.C68.N36.N47 |
CCCC(C)(C)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 | 724955 | [C][C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc(S(C)(=O)=O)cc1.CCCC2(C)C.N23 |
COc1ccc(-c2csc3nc(C)[nH]c(=O)c23)cc1OC | 1608159 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][Ring1][O][=Ring1][Branch2][C][=C][Ring1][P][O][C] | c16csc2nc(C)[nH]c(=O)c12.c14ccc6cc15.CO4.O5C |
CC(C(=O)NC(C(N)=O)C(C)C)c1c(Cl)cccc1Cl | 1218304 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(Cl)cccc1Cl.C3(C(N)=O)C(C)C.CC4C2=O.N23 |
COc1ccccc1C1CC(c2ccc(C)cc2)Nc2nc(N)nn21 | 34858 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][Ring1][P] | c13ccccc1C1CC4Nc2nc(N)nn21.c14ccc(C)cc1.CO3 |
COC(C#N)C(O)(c1ccccc1)c1ccccc1 | 118808 | [C][O][C][Branch1][Ring1][C][#N][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(C#N)C34O.c13ccccc1.c14ccccc1.CO2 |
CCC(C)NC(=O)C(Sc1nccn1C)C(C)C | 579030 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)C.c15nccn1C.CCC3C.N23.S45 |
Cc1oc(-c2cccs2)nc1CN1CCOCS1(=O)=O | 1413833 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][N][C][C][O][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] | N13CCOCS1(=O)=O.Cc1oc5nc14.c15cccs1.C34 |
CN(Cc1ccncc1)C(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1 | 1840892 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C] | c17cc(F)cc(F)c1.C15CC(=O)N7C1.c16ccncc1.CN34.C35=O.C46 |
COc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cn1 | 151084 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | n17c(=O)oc2ccccc21.c15ccc6cn1.C4(=O)CC7.CO5.N46 |
O=C(COc1ccccc1)NCC(=O)Nc1cc(-c2ccco2)no1 | 998512 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2] | c16ccccc1.c18cc9no1.c19ccco1.O=C3C5.C7C4=O.O56.N37.N48 |
CC(C)(O)CN1CCN(C(=O)COCc2ccccc2Cl)CC1 | 956099 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][C] | N16CCN3CC1.c17ccccc1Cl.CC(C)(O)C6.C3(=O)C4.O45.C57 |
CCN(C(=O)c1ccc[nH]1)C(c1ccc(F)cc1)c1cccnc1 | 1456231 | [C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc(F)cc1.c17cccnc1.c15ccc[nH]1.N234.C25=O.C467.CC3 |
C#CCC1(C(=O)NC2CCc3ccccc32)CCC1 | 1466031 | [C][#C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][Ring1][S] | N4C1CCc2ccccc21.C156CCC1.C#CC6.C45=O |
O=C1CN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCN1 | 373670 | [O][=C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][C][N][Ring2][Ring1][Ring2] | c15cc(Cl)c2c(c1)OCCO2.O=C1CN4CCN1.C4(=O)C5 |
Cc1nn(C)c(C)c1CCc1nc(CC(C)C)nn1-c1ccccn1 | 880551 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nn(C)c(C)c14.c12nc3nn15.c15ccccn1.C3C(C)C.C4C2 |
CCCn1ncc(-c2ccccc2OCC)c(C(C)=O)c1=O | 1142903 | [C][C][C][N][N][=C][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring2][Ring1][C][=O] | n16ncc7c5c1=O.c17ccccc14.CCC6.C5(C)=O.O34.C3C |
COc1ccc(NC(C)=O)c(NCc2nnc(C3CCC3)o2)c1 | 1902573 | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch2][Ring1][C][N][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c15ccc7c8c1.c19nnc%10o1.C1%10CCC1.C4(C)=O.CO5.N47.N68.C69 |
Cc1noc2nc3c(c(C(=O)Nc4ccccc4)c12)CCC3 | 475705 | [C][C][=N][O][C][=N][C][=C][Branch2][Ring1][#Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][#C][C][C][C][Ring1][S] | Cc1noc2nc3c(c7c12)CCC3.c16ccccc1.C57=O.N56 |
Cc1cnc(C(=O)Nc2cccc(C(N)=O)c2C)cn1 | 563692 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][=N][Ring2][Ring1][Ring1] | c14cccc6c1C.Cc1cnc5cn1.C35=O.C6(N)=O.N34 |
O=C1CN(C(=O)CNc2ccc3c4c(cccc24)CC3)CCN1 | 384258 | [O][=C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][N][Ring2][Ring1][=Branch1] | c17ccc2c3c(cccc13)CC2.O=C1CN5CCN1.C5(=O)C6.N67 |
CC(C)Cc1cc(C(=O)N2CCC(C(N)=O)CC2)[nH]n1 | 1892544 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][NH1][N][=Ring1][S] | N13CCC5CC1.c16cc4[nH]n1.CC(C)C6.C34=O.C5(N)=O |
Cc1cccc(Cn2cccc2C2=NC(C)CO2)c1 | 103203 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch1][C][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][C] | n13cccc1C1=NC(C)CO1.Cc1cccc4c1.C34 |
CC1=NC(CNC(=O)COc2c(C)ccc(C)c2C)=NC(=O)C1 | 855551 | [C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1] | CC1=NC(C6)=NC(=O)C1.c15c(C)ccc(C)c1C.C3(=O)C4.N36.O45 |
CC(C)(O)C1CCCN1C(=O)NCc1ccc(Cn2ccnc2)cc1 | 1548160 | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | c18ccc9cc1.C17CCCN13.n16ccnc1.CC7(C)O.C34=O.N45.C58.C69 |
COCc1nnc(NC(=O)C2CCCN(C(=O)N(C)C)C2)s1 | 822725 | [C][O][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][S][Ring2][Ring1][Ring1] | C18CCCN4C1.c19nnc7s1.C38=O.C45=O.N5(C)C.CO6.C69.N37 |
CCN(CC)C(=O)c1csc(NC(=O)c2ccccc2C)n1 | 524720 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C] | c19ccccc1C.c18csc7n1.N356.C38=O.C49=O.CC5.C6C.N47 |
Cc1ccc(Oc2ccc(NC(=O)CNC(=O)C3CC3)cn2)cc1C | 813162 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc7cc1C.c16ccc9cn1.C4(=O)C8.C5%10=O.C1%10CC1.O67.N49.N58 |
Cc1ccc(C2Nc3ccccc3C(=O)N2CC2CCCO2)c(C)c1 | 235075 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | C16Nc2ccccc2C(=O)N14.Cc1ccc6c(C)c1.C15CCCO1.C45 |
Cc1ccc2[nH]nc(C(=O)NCCc3nnc4ccccn34)c2c1 | 1757508 | [C][C][=C][C][=C][NH1][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2[nH]nc7c2c1.c18nnc2ccccn12.C57=O.C6C8.N56 |
Cc1ccc(-c2noc(CS(=O)(=O)c3ccc(O)cc3)n2)cc1 | 855881 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][O][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | C4S(=O)(=O)c1ccc(O)cc1.Cc1ccc5cc1.c15noc4n1 |
CCC(NCc1ncccc1C(F)(F)F)C1CCCO1 | 1538582 | [C][C][C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][O][Ring1][Branch1] | c15ncccc16.C14CCCO1.CCC24.C6(F)(F)F.N23.C35 |
Cc1cc2c(=O)n(C)c(=O)n(CC(=O)NCc3ccco3)c2s1 | 423831 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1cc2c(=O)n(C)c(=O)n6c2s1.c17ccco1.C6C4=O.N45.C57 |
CC1(C(=O)Nc2ccc3nc[nH]c(=O)c3c2)CC1(Cl)Cl | 1366115 | [C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring1][P][Branch1][C][Cl][Cl] | c15ccc2nc[nH]c(=O)c2c1.CC16CC1(Cl)Cl.C46=O.N45 |
CC(C)n1cnc2cc(C(=O)N3CCCCCC3)ccc21 | 1704072 | [C][C][Branch1][C][C][N][C][=N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | n16cnc2cc5ccc21.N14CCCCCC1.CC6C.C45=O |
CC(C)c1n[nH]c(NC(=O)c2cc(-c3cccc(Cl)c3)nn2C)n1 | 1924226 | [C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][N][C][=N][Ring2][Ring1][Branch1] | c16cc8nn1C.c18cccc(Cl)c1.c17n[nH]c5n1.CC7C.C46=O.N45 |
CC(C)(C)n1ccnc1SCC(=O)NCc1ccccc1F | 803751 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.n15ccnc17.CC5(C)C.C4C2=O.S47.N23.C36 |
O=C(Oc1ccc2c(c1)OCO2)C1CCN(CC(F)(F)F)CC1 | 1100321 | [O][=C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] | c14ccc2c(c1)OCO2.C16CCN5CC1.C5C(F)(F)F.O=C36.O34 |
CC(NS(C)(=O)=O)C(=O)N(C)Cc1cnn(-c2ccccc2)c1 | 850582 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c17cnn8c1.c18ccccc1.CC4C3=O.S6(C)(=O)=O.N35C.N46.C57 |
COc1cccc(Cn2c(CNC(=O)C(C)C)nc3cccnc32)c1 | 176633 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][=C][Ring2][Ring1][#Branch1] | n17c8nc2cccnc21.c15cccc9c1.C4(=O)C(C)C.CO5.C79.C68.N46 |
CC1(NC(=O)CC2C=CCC2)Cc2ccccc2C1 | 1433541 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] | CC14Cc2ccccc2C1.C15C=CCC1.C3(=O)C5.N34 |
Cc1ccc(OCC(=O)Nc2cccnc2)cc1C | 11616 | [C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][C] | Cc1ccc5cc1C.c16cccnc1.C4C3=O.O45.N36 |
CC(CNC(=O)c1ccn2cncc2c1)Cn1cccn1 | 1923403 | [C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1] | c15ccn2cncc2c1.CC(C4)C6.n16cccn1.C35=O.N34 |
Cc1ccc2sc(NCc3cccnc3)nc2c1 | 487900 | [C][C][=C][C][=C][S][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P] | Cc1ccc2sc5nc2c1.c16cccnc1.N45.C46 |
CC(NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CCCC1 | 134917 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | N14CCn2c1nc1ccccc12.CC6C5=O.C17CCCC1.C34=O.N36.N57 |
CCCC(C)(O)CNC(=O)c1cc(CC(C)C)n[nH]1 | 1108329 | [C][C][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2] | CCCC(C)(O)C3.c14cc5n[nH]1.C5C(C)C.C24=O.N23 |
CN(Cc1nccn1C(F)F)C(=O)c1cccc(-c2ccoc2)c1 | 1343211 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c15cccc8c1.c17nccn16.c18ccoc1.CN34.C6(F)F.C35=O.C47 |
Cc1nn(C)c2nc(NCCCOC3CCCC3)sc12 | 1508615 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch1][=N][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1][S][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1nn(C)c2nc7sc12.C15CCCC1.C6CC4.N67.O45 |
Cc1cnn(CC2CCCN2C(=O)COCC2CC2)c1 | 1869286 | [C][C][C][=N][N][Branch2][Ring1][Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1][C][=Ring2][Ring1][Ring1] | Cc1cnn6c1.C17CCCN13.C3(=O)C4.C18CC1.C67.O45.C58 |
COC(=O)C(NCc1nnc(C)o1)c1ccc2ccccc2c1 | 1543479 | [C][O][C][=Branch1][C][=O][C][Branch1][=N][N][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2ccccc2c1.c16nnc(C)o1.C3(=O)C47.CO3.N45.C56 |
Cc1ccc(CCN2C(=O)C(C)(C)CS2(=O)=O)c(C)c1 | 1846704 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][Branch2][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | N13C(=O)C(C)(C)CS1(=O)=O.Cc1ccc4c(C)c1.C4C3 |
O=C(Nc1ccc(OCc2ccccn2)c(Cl)c1)NC1CC1 | 896389 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][N][C][C][C][Ring1][Ring1] | c17ccc6c(Cl)c1.c19ccccn1.O=C34.C18CC1.N37.O56.C59.N48 |
CC(=O)NCC(=O)NCc1ccccc1Cn1cncn1 | 531741 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1] | c17ccccc18.n16cncn1.C4C3=O.CC2=O.N24.N35.C57.C68 |
O=C(NCC1(CO)CC1)Nc1ccc(Oc2cccnc2)nc1 | 1736041 | [O][=C][Branch1][N][N][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c18ccc5nc1.c16cccnc1.C19%10CC1.O=C34.N37.C79.C%10O.N48.O56 |
CC(=O)c1ccccc1NC(=O)c1cccnc1OCC(F)(F)F | 372979 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc15.c17cccnc14.C3C(F)(F)F.CC6=O.C27=O.N25.O34 |
COc1cccc(-c2nsc(NC(=O)c3cccc(C#N)c3)n2)c1 | 981538 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | c17cccc(C#N)c1.c15cccc8c1.c18nsc6n1.C47=O.CO5.N46 |
Cc1ccc(-c2csc3nc(CO)cn23)cc1C | 472837 | [C][C][=C][C][=C][Branch1][P][C][=C][S][C][=N][C][Branch1][Ring1][C][O][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring1][S][C] | c15csc2nc4cn12.Cc1ccc5cc1C.C4O |
CCC(CC)N(C)C(=O)c1cccc(Br)c1 | 490317 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.CCC3CC.N23C.C24=O |
O=C(NCC(c1cccnc1)N1CCOCC1)Nc1ccc[nH]c1=O | 1505597 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c16ccc[nH]c1=O.c17cccnc1.N15CCOCC1.C4C57.O=C23.N24.N36 |
CCSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C | 85660 | [C][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c14nc5nc2c1c(=O)n(C)c(=O)n2C.c15cccs1.CC3.S34 |
N#Cc1ccc(-c2noc(CCn3c(=O)oc4ccccc43)n2)nc1 | 1738009 | [N][#C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring1][P][N][=C][Ring2][Ring1][#Branch1] | n15c(=O)oc2ccccc21.N#Cc1ccc7nc1.c17noc6n1.C6C5 |
O=S(=O)(C1CC1)N1CCCC(Cn2cc(CO)nn2)C1 | 366802 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][Branch1][=N][C][N][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][#Branch1][C][Ring1][=C] | N13CCCC6C1.O=S3(=O)C1CC1.n14cc5nn1.C46.C5O |
CCNC(=O)CCNc1c(-c2cccc(F)c2)nc2cnccn12 | 861647 | [C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][C][=N][C][=C][N][Ring1][S][Ring1][=Branch1] | c16c7nc2cnccn12.c17cccc(F)c1.C3(=O)CC5.CC4.N34.N56 |
Cc1cc(NC(=O)NCc2cccc(OCC(=O)N(C)C)c2)n(C)n1 | 1233656 | [C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] | Cc1cc9n(C)n1.c1%10cccc7c1.C6C5=O.C34=O.N5(C)C.N39.N48.C8%10.O67 |
Cc1cc(NC(=O)CNc2ccc(C(=O)N3CCOCC3)cc2)on1 | 765073 | [C][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][O][N][=Ring2][Ring1][Branch2] | c18ccc9cc1.Cc1cc7on1.N15CCOCC1.C4(=O)C6.C59=O.N47.N68 |
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