smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C1NC[C@@H](C(=O)N[C@H]2CCc3nc(NC(=O)c4ccc5c(c4)OCO5)sc3C2)O1 | 1,817,968,654 | [O][=C][N][C][C@@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][=Ring1][P][C][Ring2][Ring1][Branch1][O][Ring2][Ring1][=N] |
Cc1sc(Br)c(-c2nc([C@H]3CCCN3C(=O)OC(C)(C)C)no2)c1C | 799,760,805 | [C][C][S][C][Branch1][C][Br][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][P][C][=Ring2][Ring1][#Branch1][C] |
Cc1c(F)cccc1C(=O)NC[C@@H](O)CN[C@@H]1CCNC1=O | 1,379,212,386 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C@@H1][C][C][N][C][Ring1][Branch1][=O] |
CCc1cnc(N2CC[C@@H](C)[C@H]2CNC)nc1 | 2,011,455,147 | [C][C][C][=C][N][=C][Branch1][=C][N][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][N][C][N][=C][Ring1][#C] |
CN(C(=O)CN1CCC(C)(N(C)C)CC1)[C@H]1CCCc2ccccc21 | 931,348,991 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C][C][Branch1][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][#Branch2][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
CS[C@H]1CCN([C@@H]2CCN(C(=O)CCCc3ccccc3)C2=O)C1 | 1,855,344,380 | [C][S][C@H1][C][C][N][Branch2][Ring1][#Branch2][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][Ring2][Ring1][=Branch1] |
CCCCCCOC[C@](O)(CN)C(C)(C)OC | 2,302,178,158 | [C][C][C][C][C][C][O][C][C@][Branch1][C][O][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][O][C] |
COc1cc(NC(=O)OC(C)(C)C)c(Cl)cc1C(=O)NC[C@@H](C)c1ccc(F)cc1 | 742,584,267 | [C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CCC[C@]2(CCN(C(=O)Nc3ccccc3OCCC(N)=O)C2)C1 | 801,668,671 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@][Branch2][Ring1][S][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2] |
CC1=CCCN(CC2CC3(CCN3)C2)C1 | 1,958,797,188 | [C][C][=C][C][C][N][Branch1][#C][C][C][C][C][Branch1][=Branch1][C][C][N][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][=C] |
CC[C@@H](N)CS[C@](C)(C(=O)O)[C@@H](N)C(C)C | 1,904,790,600 | [C][C][C@@H1][Branch1][C][N][C][S][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][N][C][Branch1][C][C][C] |
CN(C(=O)N[C@@H]1CCCC[C@H]1F)[C@H]1CCCC[C@H]1c1ccccc1 | 1,230,050,231 | [C][N][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][F][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(C)CSC[C@@](N)(Cc2cnsn2)C1 | 704,851,089 | [C][C][Branch1][C][C][C][S][C][C@@][Branch1][C][N][Branch1][=Branch2][C][C][C][=N][S][N][=Ring1][Branch1][C][Ring1][=C] |
Cc1c(CC(=O)N[C@@H]2CCN(CCCC(C)C)CC2(C)C)cnn1C | 1,377,316,635 | [C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C][C][Ring1][N][Branch1][C][C][C][C][=N][N][Ring2][Ring1][#Branch1][C] |
O=S(=O)(Nc1ccc(Cl)cc1Br)c1ccn[nH]1 | 223,285,404 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][=C][C][=N][NH1][Ring1][Branch1] |
CCC1(S(=O)(=O)NC(=O)[C@H](C)Oc2ccc3ccccc3c2)CC1 | 835,534,698 | [C][C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1] |
COC[C@](C)(N)CCO[C@H]1CCSC1 | 1,955,169,082 | [C][O][C][C@][Branch1][C][C][Branch1][C][N][C][C][O][C@H1][C][C][S][C][Ring1][Branch1] |
CCC[C@H](NC(=O)CCc1ccc(Br)cc1)C(=O)N1C[C@H](C)O[C@H](C)C1 | 1,861,951,611 | [C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] |
CCCN(CCNC(=O)[C@H]1C[C@H]2C=C[C@H]1O2)C(=O)CC1CC(C)(C)C1 | 1,704,378,962 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1] |
CC[C@@](C)(CN1C[C@@H]2COCC[C@@H]21)C(=O)OC | 2,303,444,808 | [C][C][C@@][Branch1][C][C][Branch1][=C][C][N][C][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2][C][=Branch1][C][=O][O][C] |
CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCN(S(=O)(=O)C3CCOCC3)CC2)c1C | 609,890,773 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][=Ring2][Ring1][Branch2][C] |
C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1N[C@H]1CCN(C)C(=O)C1 | 2,014,821,521 | [C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@H1][Ring1][#Branch1][N][C@H1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2] |
C=CCCOCC(=O)N1CC(O)(CNC(=O)c2ncccc2CC)C1 | 1,043,744,137 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][P][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P] |
CC(C)(C)n1nccc1NC[C@@H]1COC[C@@H]1O | 2,214,112,679 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][O] |
C[C@@H](C[C@@H](O)CC1C[C@H]2CCC[C@H](C1)C2)N(C)C(=O)OC(C)(C)C | 2,213,278,676 | [C][C@@H1][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][C][C][C@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN[C@H](c1nnccc1C)[C@H](O)[C@@H]1CC12CC2 | 2,017,587,195 | [C][N][C@H1][Branch1][#Branch2][C][=N][N][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
C#CCCN1CC[C@@H](CNC(=O)c2coc(-c3cccnc3)n2)C1 | 1,028,660,591 | [C][#C][C][C][N][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring2] |
Cc1c[nH]c(C(=O)N2CC[C@H](CNCc3cccc(C#N)c3)C2)n1 | 1,027,113,779 | [C][C][=C][NH1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][C][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][S][=N][Ring2][Ring1][#Branch1] |
COC(=O)[C@H](C1CC1)N(C)[C@@H]1CCC[C@H]1OC | 687,404,406 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][C] |
C#Cc1ccc(C(=O)N[C@@H]2CCN(CC(=O)N3CCC3)C[C@@H]2C)nc1 | 944,193,068 | [C][#C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][C@@H1][Ring1][=N][C][N][=C][Ring2][Ring1][#Branch1] |
C/C=C(\C)C(=O)NCCCN1CCN([C@H](C)c2ccccc2F)CC1 | 1,265,242,225 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C][N][C][C][N][Branch1][=C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] |
CCO[C@H]1CCCN(CC2(CO)CCC2)C1 | 1,939,542,321 | [C][C][O][C@H1][C][C][C][N][Branch1][N][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][C][Ring1][=N] |
C[C@@H]1CCN[C@H](C)[C@H]1C(=O)Cc1ccccn1 | 2,022,660,841 | [C][C@@H1][C][C][N][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCOC(C)(C)[C@H](NC)c1cc(OC)ncn1 | 1,996,392,883 | [C][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][Ring1][N][C][C][=C][C][Branch1][Ring1][O][C][=N][C][=N][Ring1][Branch2] |
COc1ccc([C@@H]2NC(=O)N(CC(C)(C)C#N)C2=O)cc1F | 349,016,728 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][N][C][=Branch1][C][=O][N][Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C][#N][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][F] |
Nc1nccnc1C(=O)N[C@H](CO)CNC(=O)CC1CCC1 | 1,412,814,488 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2] |
CO[C@H](CN(C)C(=O)c1cc(Br)cc(C)c1N)C1CC1 | 2,208,871,830 | [C][O][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][C][C][Ring1][Ring1] |
CC1(C)[C@@H]2OCCC[C@@H]2[C@@]1(N)CNCc1ccc(Br)o1 | 380,883,791 | [C][C][Branch1][C][C][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][C@@][Ring1][=Branch2][Branch1][C][N][C][N][C][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1] |
C[C@H]1CN(C(=O)COCC2CC2)C[C@@H]1NCCCc1ccsc1 | 1,733,839,041 | [C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][=N][N][C][C][C][C][C][=C][S][C][=Ring1][Branch1] |
CC(C)Cc1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@]1(O)CCC[C@@H]1C | 1,359,847,405 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][N][Ring2][Ring1][Ring2][C][C@][Branch1][C][O][C][C][C][C@@H1][Ring1][=Branch1][C] |
COC[C@@H](CF)NCc1ccoc1C(=O)OC | 2,005,356,887 | [C][O][C][C@@H1][Branch1][Ring1][C][F][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C] |
CC[C@H](Cl)CN(Cc1ccccc1)C(=O)[C@H]1OCCO[C@@H]1C | 1,915,082,839 | [C][C][C@H1][Branch1][C][Cl][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C] |
Cc1nc(C)c(C(=O)NCCc2nc3c(s2)CCCC3)o1 | 73,282,509 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][O][Ring2][Ring1][Ring2] |
CO[C@H](C)CC(=O)N1C[C@@H]2C[C@H]1CN2CCCc1ccc(C)cc1 | 1,373,570,615 | [C][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
Cc1cc(F)c(C2(N)CCC(C(F)F)CC2)c(Br)c1 | 2,116,781,730 | [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring1][C][Branch1][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][C] |
O=C(NCC1(CCNC(=O)c2cc(F)ccc2F)CC1)c1ccco1 | 1,384,666,551 | [O][=C][Branch2][Ring1][=C][N][C][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1] |
CCN[C@@H](CCCF)c1c(F)ccc(NC(=O)OC(C)(C)C)c1F | 1,913,221,810 | [C][C][N][C@@H1][Branch1][Branch1][C][C][C][F][C][=C][Branch1][C][F][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][F] |
C=C(C)CN(CC)C(=O)[C@@H](C)N[C@H]1C[C@H](NC(=O)C(F)F)C1 | 1,752,608,317 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C@H1][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][Ring1][#Branch2] |
C[C@H](N)c1cnnn1CCC[C@H]1CC1(F)F | 1,991,013,020 | [C][C@H1][Branch1][C][N][C][=C][N][=N][N][Ring1][Branch1][C][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
Cc1nnc2n1C[C@H]([C@@H](O)C=C1CCCC1)C2 | 2,007,918,783 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C@H1][Branch1][=N][C@@H1][Branch1][C][O][C][=C][C][C][C][C][Ring1][Branch1][C][Ring1][=N] |
COc1ccccc1-c1nnc(N2CCO[C@@H](C(C)C)C2)n1CCCOC[C@@H]1CCCO1 | 1,300,516,763 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][S][N][C][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][N][Ring1][=C][C][C][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CCNS(=O)(=O)c1nc(C2CC2)cs1 | 1,957,366,751 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] |
Cc1nccnc1CCn1c(CCc2ccccc2)nnc1N(C)Cc1c(C)nn(C)c1C | 1,751,814,306 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
CCC(C)=CC[C@H](O)[C@@H]1CNC[C@@H](OC)C1 | 1,900,872,151 | [C][C][C][Branch1][C][C][=C][C][C@H1][Branch1][C][O][C@@H1][C][N][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][Branch2] |
CN(C(=O)Cc1cc(C2CC2)no1)[C@@H]1CCCN(CC#N)CC1 | 948,432,931 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C@@H1][C][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][#Branch2] |
CC1CC(C)(N[C@]2(C(=O)O)CC[C@@H](C)NC2)C1 | 2,304,639,792 | [C][C][C][C][Branch1][C][C][Branch2][Ring1][Ring2][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][N][C][Ring1][#Branch2][C][Ring1][S] |
NC(=S)C1(CN2C[C@@H](F)C[C@H](F)C2)CCC1 | 1,985,772,764 | [N][C][=Branch1][C][=S][C][Branch1][S][C][N][C][C@@H1][Branch1][C][F][C][C@H1][Branch1][C][F][C][Ring1][Branch2][C][C][C][Ring1][=N] |
CC(C)(C)OC(=O)Nc1cc([C@H]2CNC[C@@H]2C(=O)O)c(F)cc1F | 1,951,548,813 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][F][C][=C][Ring1][#C][F] |
C[C@H]1c2c(F)cccc2CCN1C(=O)N[C@H](c1ccccc1)c1nc2ccccc2n1C | 606,664,929 | [C][C@H1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] |
Cc1ccc(C)c(OC[C@H](O)CS(=O)(=O)Cc2ccn(-c3ccc(F)cc3)n2)c1C | 437,257,367 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][O][C][C@H1][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][=C][Ring2][Ring1][N][C] |
CCCN=c1[nH]c(-c2cncnc2)ncc1OC | 394,069,850 | [C][C][C][N][=C][NH1][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][O][C] |
CC(C)(C)OCC(=O)NC/C=C/CNCc1cc(O)ccc1Cl | 1,715,807,615 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Cl] |
Cc1conc1C(=O)NCCNC(=O)C[C@@H](c1ccccc1)C(C)C | 1,758,073,077 | [C][C][=C][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] |
COc1c(C)cnc(CNC(=O)C(=O)N[C@H](C)[C@H]2CN(Cc3ccccc3)CCO2)c1C | 803,670,384 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][=C][Ring2][Ring1][=N][C] |
COC(=O)[C@H]1CC[C@@H](C(=O)N2CCCC3(CCN(C(=O)Cn4ccccc4=O)CC3)C2)C1 | 1,805,507,195 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][Ring1][S][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][N] |
C[C@@]12CC[C@@H]1CCN2c1ccnc(CO)c1 | 1,940,001,827 | [C][C@@][C][C][C@@H1][Ring1][Ring2][C][C][N][Ring1][#Branch1][C][=C][C][=N][C][Branch1][Ring1][C][O][=C][Ring1][Branch2] |
COCCO[C@@H]1CCN(c2ccc(Br)cc2[C@H](C)O)C1 | 2,158,699,852 | [C][O][C][C][O][C@@H1][C][C][N][Branch1][P][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][O][C][Ring1][#C] |
CCCN1CCCN(c2nnc(COc3ccccc3CC)n2CC(=O)N(C)C)CC1=O | 1,695,392,399 | [C][C][C][N][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring2][Ring1][N][=O] |
O=C(Cc1ccccc1I)NCc1sncc1Br | 1,558,499,159 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][I][N][C][C][S][N][=C][C][=Ring1][Branch1][Br] |
C[C@H]1CC[C@H](C(=O)N[C@H]2CCOC[C@@H]2O)CC1 | 629,243,326 | [C][C@H1][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][O][C][C][Ring1][S] |
CC[C@@H](C)[C@H](CN1CC(COC(C)C)C1)NC | 2,006,426,392 | [C][C][C@@H1][Branch1][C][C][C@H1][Branch1][P][C][N][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][Ring1][=Branch2][N][C] |
Cc1ccc(C(=O)N[C@H](C)C[C@H](C)NC(=O)Cc2cncs2)cc1 | 1,428,568,954 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
C[C@@H](CNC(=O)C[C@H]1CC=CCC1)CNC(=O)c1cc(Cl)c[nH]1 | 1,688,857,466 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] |
C[C@@H]1C[C@H]1CN(C)C(=O)C(F)(F)[C@@H]1CCNC1 | 1,908,682,198 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C@@H1][C][C][N][C][Ring1][Branch1] |
CC[C@H](CC(F)F)C(=O)NC[C@@H](NC(=O)C(F)=C(C)C)C1CC1 | 1,353,128,659 | [C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][F][=C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CNC[C@@H]1CN([C@H](C)c2ccnn2C)C[C@H]1C | 2,003,538,710 | [C][N][C][C@@H1][C][N][Branch1][=N][C@H1][Branch1][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][C] |
C[C@H](C(=O)Nc1ccc(C2(NC(=O)CN3CC(=O)NC3=O)CCC2)cc1)N1C[C@@H]2C[C@H]2C1 | 1,789,440,436 | [C][C@H1][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CO[C@H]1CC[C@@H]1CN[C@H]1C[C@@H](CF)C1 | 2,209,777,522 | [C][O][C@H1][C][C][C@@H1][Ring1][Ring2][C][N][C@H1][C][C@@H1][Branch1][Ring1][C][F][C][Ring1][=Branch1] |
COC(=O)c1coc(C(C)=NNC(=S)NCC(F)(F)F)c1 | 766,447,595 | [C][O][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][Branch1][C][Branch1][C][C][=N][N][C][=Branch1][C][=S][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][P] |
CC[C@@H](CO)CN[C@H]1CCCN(C(C)C)C1 | 1,976,055,075 | [C][C][C@@H1][Branch1][Ring1][C][O][C][N][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] |
Cc1nc(-c2ccc(CNC(=O)Nc3ccc(C(=O)NC4CCCC4)cc3)cc2)cs1 | 749,210,133 | [C][C][=N][C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][=C][S][Ring2][Ring1][=C] |
COC(=O)[C@H](N)CS(=O)(=O)N(C)[C@@H](C)c1cnn(C)c1 | 2,286,057,336 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CCCc1nc(=NCc2cnc(C)o2)[nH]s1 | 1,978,023,734 | [C][C][C][C][=N][C][=Branch1][=N][=N][C][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1][NH1][S][Ring1][=N] |
F[C@H]1[C@@H](OCc2ccon2)C[C@@H]2CC[C@H]1N2 | 1,988,838,695 | [F][C@H1][C@@H1][Branch1][#Branch2][O][C][C][C][=C][O][N][=Ring1][Branch1][C][C@@H1][C][C][C@H1][Ring1][=C][N][Ring1][Branch1] |
CC(C)[C@@H](NC[C@H]1CCNC1=O)C1CCC1 | 1,986,748,303 | [C][C][Branch1][C][C][C@@H1][Branch1][O][N][C][C@H1][C][C][N][C][Ring1][Branch1][=O][C][C][C][C][Ring1][Ring2] |
C[C@@H]1C[C@@H](CN[C@H]2C[C@@H](CNC(=O)/C=C/c3ccco3)C2)CCO1 | 1,707,057,936 | [C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][C][N][C@H1][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][C][C][O][Ring2][Ring1][#Branch1] |
CCCCC(COC)=NNC(=O)COc1cc(C)ccc1C | 737,420,434 | [C][C][C][C][C][Branch1][Ring2][C][O][C][=N][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] |
COc1ccccc1-c1cccc(NC(=O)Nc2cccc3c2CN(c2nccs2)C3)c1 | 533,996,964 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2] |
O=C1NCC(=O)N(CCCOc2ccc(Cl)cc2)c2ccccc21 | 6,344,914 | [O][=C][N][C][C][=Branch1][C][=O][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] |
Cc1cc([C@@H]2CN(C(=O)N[C@H]3CCN(C)[C@@H](C)C3)CCO2)ccc1F | 343,122,518 | [C][C][=C][C][Branch2][Ring1][#C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][O][Ring1][P][=C][C][=C][Ring2][Ring1][#Branch1][F] |
CO[C@H](C(=O)N1CC(NC(=O)C2(C(N)=O)CC2)C1)C1CCCC1 | 1,704,546,713 | [C][O][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][Ring1][=N][C][C][C][C][C][Ring1][Branch1] |
CC[C@@H]1C[C@H]1CCN1C[C@@H]2CCO[C@]2(CN)C1 | 2,298,124,819 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][N][C][C@@H1][C][C][O][C@][Ring1][Branch1][Branch1][Ring1][C][N][C][Ring1][#Branch2] |
CO[C@@H]1C[C@@H]2C[C@H](N(C)C(=O)C[C@@H](C)O)C[C@H]21 | 2,018,102,187 | [C][O][C@@H1][C][C@@H1][C][C@H1][Branch1][#C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][C@H1][Ring1][=N][Ring1][#C] |
OC1(CN2CCC[C@@H]2[C@@H]2CCCCN2)CCC1 | 2,301,485,828 | [O][C][Branch1][P][C][N][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][S] |
C[C@@H](CNC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)N1CCCC[C@H]1C | 1,311,394,485 | [C][C@@H1][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P][N][C][C][C][C][C@H1][Ring1][=Branch1][C] |
O=C(NCCCN1CCN(c2ncccn2)CC1)Nc1ccn(-c2ncccc2F)n1 | 677,635,691 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][N] |
COCc1nnc(N2CCC(C(=O)NCc3ccccc3)CC2)n1Cc1cccs1 | 670,323,878 | [C][O][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] |
C[C@H](N)c1nnnn1[C@H](C)C12CCC(CC1)C2 | 1,995,962,839 | [C][C@H1][Branch1][C][N][C][=N][N][=N][N][Ring1][Branch1][C@H1][Branch1][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
CC[C@@H](C)Nc1cc2c(cc1N)oc(=O)n2C | 322,469,214 | [C][C][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][=Branch1][C][=O][N][Ring1][=Branch2][C] |
CCOC(=O)c1nc2ccccn2c1NC(=O)NCc1ccc(CS(=O)(=O)NC)cc1 | 1,671,081,589 | [C][C][O][C][=Branch1][C][=O][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][N] |