smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cc(CN(C)[C@H](C)CNC(=O)[C@@H]2CN(C)C(=O)N2)ncn1 | 1,424,977,015 | [C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=N][C][=N][Ring2][Ring1][=Branch1] |
COc1ccc2c(c1)C[C@@H](NC(=O)CN(C)c1nc3cc(OC)c(OC)cc3s1)C2 | 1,852,068,037 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][S][Ring1][=N][C][Ring2][Ring1][=Branch2] |
CCC(CC)N(CC)C[C@@]1(CN)CCOC1 | 1,916,909,256 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Ring1][C][C][C][C@@][Branch1][Ring1][C][N][C][C][O][C][Ring1][#Branch1] |
Cc1c(F)cccc1CN[C@]1(CO)CCN(C(=O)OC(C)(C)C)C1 | 2,016,031,058 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][N][C@][Branch1][Ring1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
COC(=O)CCCc1nc(CN2CCc3c(cccc3NC(=O)OC(C)(C)C)C2)no1 | 1,308,135,831 | [C][O][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch2][Ring2][C][C][N][C][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][Branch2] |
c1cc(CCN[C@@H]2C[C@H]3CCCN(C3)C2)no1 | 1,942,812,627 | [C][=C][C][Branch2][Ring1][Ring1][C][C][N][C@@H1][C][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][=N][O][Ring1][P] |
C[C@H](NC[C@@H]1CCCN1C1CNC1)c1cc(Br)cs1 | 2,271,779,357 | [C][C@H1][Branch1][S][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][N][C][Ring1][Ring2][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
COCCN(CCNC(=O)C[C@@H]1CC[C@H](C)O1)c1ccnc(C#N)n1 | 1,126,498,484 | [C][O][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
C#CCN1CCC[C@@H]1CNC(=O)c1cc(C(C)C)nn1CC | 1,027,998,032 | [C][#C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][C] |
CCC(C)(C)CCS(=O)(=O)N1CCC[C@H](Cc2nccn2C)C1 | 1,773,958,821 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][=N] |
COc1ccc(C(=O)[C@H]2CC[C@@H](N)C2)c(OC)c1Br | 234,953,312 | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][S][Br] |
CC[C@H](NC(=O)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O)C1CCOCC1 | 408,180,389 | [C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][C][O][C][C][Ring1][=Branch1] |
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(N)c(Cl)cc12 | 587,697,086 | [C][C@H1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][C@][Branch1][Ring2][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][C] |
C=CCCOCC(=O)N[C@@H](C)CCNC(=O)Cc1cccs1 | 1,075,417,024 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] |
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](NC)c1ccc(Cl)cc1 | 406,536,616 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CN(CCC(F)(F)F)[C@H](CNC(=O)NCC1([S@](C)=O)CC1)c1ccc(Cl)cc1 | 551,612,760 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
NNc1cc(N[C@@H]2C[C@@H]2C2CCC2)ccn1 | 1,992,939,758 | [N][N][C][=C][C][Branch1][=N][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][=C][C][=N][Ring1][=C] |
CC1(C)OCCO[C@@H]1[C@H]1NCCc2occc21 | 2,020,576,936 | [C][C][Branch1][C][C][O][C][C][O][C@@H1][Ring1][#Branch1][C@H1][N][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] |
CCCC(=O)NCC[C@H](Cc1ccccc1)NC(=O)c1ccns1 | 1,444,515,674 | [C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1] |
O=[S@@](Cc1ccccc1)C[C@@H]1CCCNC1 | 304,616,027 | [O][=S@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
C=CCCN[C@H]1CCN(C(=O)Cn2cc(C3CC3)nn2)C[C@@H]1C | 1,753,755,695 | [C][=C][C][C][N][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2][C][C@@H1][Ring1][P][C] |
CNC(=O)CN(C)[C@@H]1CCCN(C(=O)C[C@H]2CCN(C)C2=O)C1 | 1,418,372,231 | [C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][S] |
C#CCN[C@@H]1CCC[C@H](NC(=O)Cc2cccc(OC)c2)C1 | 981,499,945 | [C][#C][C][N][C@@H1][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][C] |
Cc1nc(C[C@H](N)[C@@H]2OCC[C@@H]2C)cs1 | 229,594,302 | [C][C][=N][C][Branch1][=C][C][C@H1][Branch1][C][N][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=C][S][Ring1][=C] |
CCNC(=O)NC(=O)CN1CC[C@@H]1CN(C)C(=O)c1cnon1 | 1,479,257,529 | [C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1] |
CC/C=C/CCNCC1(NC(=O)c2nnn(C)c2C)CCCCC1 | 1,570,793,009 | [C][C][/C][=C][/C][C][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][C][C][Ring1][S] |
CC[C@@H](C)N[C@@H](C(N)=O)c1csnc1OC | 712,865,677 | [C][C][C@@H1][Branch1][C][C][N][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][S][N][=C][Ring1][Branch1][O][C] |
C[C@@]1(NC(=O)[C@@H]2CCCCC2(F)F)CCN(CCOCC2CC2)C1 | 1,270,607,806 | [C][C@@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][F][F][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
COc1ccc([C@@H](O)c2cnn(C)c2)c(F)c1 | 155,581,335 | [C][O][C][=C][C][=C][Branch1][#C][C@@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C] |
CCn1nccc1C(=O)NC1(CNC(=O)CC(C)(C)C)CCCCC1 | 1,370,033,060 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][#C] |
O=C(O)[C@H]1CS(=O)(=O)C[C@@H]1C(=O)NC[C@@H]1C[C@@H]1C(F)F | 2,354,447,630 | [O][=C][Branch1][C][O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F] |
C[C@@](O)(C(=O)c1ccc(F)cc1Br)[C@@H]1CCCCN1 | 1,898,135,141 | [C][C@@][Branch1][C][O][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C@@H1][C][C][C][C][N][Ring1][=Branch1] |
CNCc1c(Br)cccc1N(C)Cc1cc(C)n(C)n1 | 2,183,141,332 | [C][N][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1] |
CSC[C@H](C)C(=O)NC[C@@H]1CCCCCN1C(=O)c1cccnc1 | 1,370,064,604 | [C][S][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
O=C(c1ccncc1F)c1cnn2c1CCC2 | 2,002,422,872 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][C][=N][N][C][=Ring1][Branch1][C][C][C][Ring1][Branch1] |
CCc1ccccc1CNC(=O)N[C@H](C)[C@@H]1CCCN(C(=O)OC)C1 | 495,533,652 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2] |
CC=C[C@@H](NC)[C@@H](O)c1ccncc1C | 1,929,304,017 | [C][C][=C][C@@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C] |
C/C=C(\C)C(=O)N1CC[C@](C)(CNC(=O)c2ccccc2N(C)C)C1 | 1,739,826,072 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring2][Ring1][Ring1] |
CN[C@H](c1cccs1)[C@H](O)c1cnco1 | 1,974,967,065 | [C][N][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][N][=C][O][Ring1][Branch1] |
CCOC(=O)[C@@H](COc1cccc(Br)c1F)NC(C)C | 2,144,687,670 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][N][C][Branch1][C][C][C] |
CCc1cc(=N[C@@H]2COC[C@@H]2F)[nH]c(Cl)n1 | 1,896,827,184 | [C][C][C][=C][C][=Branch1][#Branch2][=N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][F][NH1][C][Branch1][C][Cl][=N][Ring1][=C] |
CCN(CCOCCO)C(=O)C(=O)N[C@H]1CCNC12CCC2 | 627,446,728 | [C][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
CCNC(=O)CC(=O)N[C@@H]1[C@H]2C[C@H]1N(Cc1nncn1C)C2 | 1,322,887,827 | [C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][#Branch2][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][N] |
CC(C)(C)NC(=O)CN[C@@H]1C[C@H]2C[C@@H](C1)N(Cc1ccccc1)C2 | 716,677,396 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C@@H1][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
C1=CC[C@H]2CN(C[C@@H]3C[C@@H]4COC[C@H]4O3)C[C@H]2C1 | 931,548,700 | [C][=C][C][C@H1][C][N][Branch1][=C][C][C@@H1][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][Ring1][Branch2][C][C@H1][Ring1][=C][C][Ring2][Ring1][C] |
COCC(=O)N[C@H](CNC[C@H]1CCCC(F)(F)C1)C1CCCC1 | 1,421,144,750 | [C][O][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][N][C][C@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C][C][C][C][C][Ring1][Branch1] |
CN(C(=O)CCC(C)(F)F)C1CN(C(=O)C[C@@H]2C[C@H]2C2CC2)C1 | 1,379,388,141 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][F][F][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][=N] |
COc1ccc(F)cc1Cn1c(C)nnc1N1CCN(CC(=O)N2CCCCC2)CC1 | 1,711,863,770 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] |
C[C@H]1CCC[C@H](N2C[C@@H](O)C[C@H]2C(=O)O)CC1 | 1,910,923,139 | [C][C@H1][C][C][C][C@H1][Branch1][S][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][S] |
C1CCC2(C1)CN[C@@H](CC1CCNCC1)O2 | 1,978,454,595 | [C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][C@@H1][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][O][Ring1][=N] |
CC(C)CN1CCC([C@H](C)NC(=O)[C@H](C)Oc2ccccn2)CC1 | 1,426,202,310 | [C][C][Branch1][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
Cc1c[nH]nc1CN[C@@H]1CCOC12CCCC2 | 934,381,782 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C][N][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1] |
CCn1ccnc1[C@@H](O)[C@@H](C)OCC(C)C | 1,979,037,773 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][C][Branch1][C][C][C] |
O=C(NC[C@H](CO)Cc1ccc(Br)cc1)N[C@@H]1CCO[C@@H](c2ccncc2)C1 | 1,478,658,028 | [O][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C@@H1][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N] |
CC(C)n1ccc(C(=O)N2CC3CC2(CN)C3)n1 | 662,680,372 | [C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][Ring1][C][N][C][Ring1][=Branch1][=N][Ring1][#C] |
CC(C)c1ccc([C@H](C(=O)N[C@@H](CO)C(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1 | 1,866,965,383 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N] |
CCN1CC[C@H](Nc2cc(F)ncc2C)C1=O | 2,023,351,014 | [C][C][N][C][C][C@H1][Branch1][=C][N][C][=C][C][Branch1][C][F][=N][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O] |
CC(C)=CC(=O)N(C)C[C@H](C)NC(=O)COc1ccc(C)c(C)c1 | 1,718,523,877 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] |
COc1cccc(CS(=O)(=O)N2CCO[C@@H](c3ccccc3)C2)c1 | 106,537,909 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][=Branch1] |
C[C@H]1CN=C(NCc2cccnc2)SC1 | 83,386,602 | [C][C@H1][C][N][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Ring1][=C] |
O=C(NCCNC(=O)C(F)(F)F)NCCN1CCOCC1 | 586,429,276 | [O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] |
CCOc1ccccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1 | 169,847,440 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
CN1CCCC[C@H]1C(=O)N1CCC([C@H]2CCCCN2C(=O)CSCC(=O)O)CC1 | 1,831,883,042 | [C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring2] |
O=C(NC[C@@H]1[C@H]2CC[C@H]21)[C@@]12C[C@@H]1[C@H]1CC[C@H](C2)N1 | 2,043,142,585 | [O][=C][Branch1][N][N][C][C@@H1][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch1][C@@][C][C@@H1][Ring1][Ring1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1] |
O=C(N[C@@H]1CC[C@@H]2COCC[C@H]2C1)c1cc(Br)c[nH]1 | 724,178,635 | [O][=C][Branch1][S][N][C@@H1][C][C][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1] |
CCOC(=O)[C@@H](C)CS[C@H]1CCOC1 | 703,051,513 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][S][C@H1][C][C][O][C][Ring1][Branch1] |
CC1(OC(=O)NCC(=O)O)CCCC1 | 114,768,588 | [C][C][Branch1][=N][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][=N] |
CC(C)N1CCO[C@@H](c2noc(-c3ccc(Oc4cccc(Cl)c4Cl)nc3)n2)C1 | 500,864,166 | [C][C][Branch1][C][C][N][C][C][O][C@@H1][Branch2][Ring2][Ring1][C][=N][O][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][=C][Ring1][#C][=N][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch2] |
CCOCCSCc1c[nH]c(=NC)s1 | 1,886,226,762 | [C][C][O][C][C][S][C][C][=C][NH1][C][=Branch1][Ring1][=N][C][S][Ring1][#Branch1] |
C[C@H](CN(C)C(=O)OC(C)(C)C)c1noc([C@@H]2C[C@H]2c2ccc(Br)cc2)n1 | 733,740,733 | [C][C@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][O][C][Branch1][P][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][#C] |
C[C@H](CN)CCNC[C@H]1COC2(C)CC1C2 | 1,900,572,455 | [C][C@H1][Branch1][Ring1][C][N][C][C][N][C][C@H1][C][O][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1] |
CC(C)(C)NC(=O)CN1CCN(C(=O)COC(=O)[C@H]2CCSc3ccccc32)CC1 | 750,351,002 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1] |
CC[C@@H](N[C@@H](C)c1ccc(OC)c(Br)c1)C(=O)N(C)C | 2,156,452,065 | [C][C][C@@H1][Branch2][Ring1][Branch1][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C] |
CN1CCc2cc(-c3cc(C#N)n[nH]3)ccc21 | 259,652,223 | [C][N][C][C][C][=C][C][Branch1][N][C][=C][C][Branch1][Ring1][C][#N][=N][NH1][Ring1][#Branch1][=C][C][=C][Ring1][=N][Ring1][S] |
N[C@@H](C(=O)O)[C@@H]1CCc2ccc(F)cc21 | 107,446,712 | [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2] |
CC1(F)CN(C[C@@H]2CCCC[C@@H]2O)C1 | 1,930,305,971 | [C][C][Branch1][C][F][C][N][Branch1][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][Ring1][=N] |
COC(=O)c1ccc(C(=O)OCCOC(=O)c2ccccc2)cc1F | 768,681,481 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][F] |
NC(=O)C[C@H]1CCNc2cc3c(cc21)OCO3 | 84,785,998 | [N][C][=Branch1][C][=O][C][C@H1][C][C][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][O][Ring1][#Branch1] |
CC[C@H](C)N(C)CCn1c(C(=O)NC(C)C)nnc1N1CCC[C@@H]1Cc1cccs1 | 1,743,858,426 | [C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Ring1][O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] |
CC(C)(C)OC(=O)N1CC[C@@H](OCCNC[C@]2(C)CCCCO2)C1 | 1,971,530,915 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][O][C][C][N][C][C@][Branch1][C][C][C][C][C][C][O][Ring1][#Branch1][C][Ring1][P] |
NC[C@]1(N2C[C@H]3C[C@H]3C2)C[C@H]2C[C@H]1CC2(F)F | 1,995,995,202 | [N][C][C@][Branch1][O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C@H1][C][C@H1][Ring1][O][C][C][Ring1][Branch1][Branch1][C][F][F] |
CC(C)[C@@H]1C[C@]2(CN1)N[C@@H](C1(C)CC1)CO2 | 1,903,239,452 | [C][C][Branch1][C][C][C@@H1][C][C@][Branch1][Branch1][C][N][Ring1][Branch1][N][C@@H1][Branch1][=Branch2][C][Branch1][C][C][C][C][Ring1][Ring2][C][O][Ring1][O] |
Cn1cc([C@@H](NC(=O)OC(C)(C)C)[C@H](O)Cc2ccc(Br)c(F)c2)cn1 | 721,993,746 | [C][N][C][=C][Branch2][Ring2][Branch1][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][=Branch2] |
O=C(Nc1cccc(C[S@](=O)Cc2ccccc2)c1)Nc1ncc(-c2ccccc2)s1 | 609,709,693 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] |
C#CCO[C@@H](C)C(=O)NC1CCN(CCOCC(C)C)CC1 | 1,227,342,672 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][O][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CN(NC(=O)/C=C/C(=O)Nc1ccc2n[nH]cc2c1)C(N)=O | 492,468,414 | [C][N][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Branch1][C][N][=O] |
CCCn1nccc1[C@H](N)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F | 2,000,572,313 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C@H1][Branch1][C][N][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][F] |
FC(F)CN1CCN(c2nnc([C@H]3OCC[C@H]3c3ccccc3)n2C[C@H]2CCCO2)CC1 | 549,511,574 | [F][C][Branch1][C][F][C][N][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][S][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][N] |
CC(C)CN1CCN(C(=O)C(=O)N2C[C@H]3CC[C@H]2CN3)CC1=O | 581,364,255 | [C][C][Branch1][C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] |
CCC[C@H](C)C(=O)N[C@@H](CO)CNC(=O)c1ccc(O)nn1 | 1,444,062,003 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1] |
COCCNCC1(CCC2(O)CCC2)CC1 | 396,429,722 | [C][O][C][C][N][C][C][Branch1][N][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][C][Ring1][#Branch2] |
COCCCn1ccc(NC(=O)c2cc(C(F)(F)F)ccc2N)n1 | 159,240,694 | [C][O][C][C][C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][=N][Ring2][Ring1][Ring1] |
C[C@H](N)C[C@H](C)Nc1ccc2c(c1)OCCO2 | 1,999,211,970 | [C][C@H1][Branch1][C][N][C][C@H1][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
C[C@H]1CCCCN1Cc1ccccc1CNC(=O)C(C)(C)C(=O)O | 649,462,186 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O] |
NC1(Cc2ccccc2-c2c[nH]c(=O)[nH]2)CC1 | 258,394,214 | [N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][C][Ring1][S] |
Cc1c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)COc4ccc(F)cc4)[C@H]3C2)cnn1C | 1,786,488,906 | [C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=N][N][Ring2][Ring1][=N][C] |
COC(=O)[C@H]1C[C@H](NC(=O)/C(=C/c2ccccc2)C(F)(F)F)C1 | 1,646,389,253 | [C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring1] |
O=C(CCN1CCOC1=O)N1CCC(OC2CCN(C(=O)CC(F)(F)F)CC2)CC1 | 1,837,787,902 | [O][=C][Branch1][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C][C][Branch2][Ring1][=Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring2] |
O=C(c1cnccc1F)N1CCOC[C@@]2(C1)CN(C(=O)c1cccn3ccnc13)CCO2 | 1,836,997,444 | [O][=C][Branch1][#Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][F][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][O][Ring2][Ring1][C] |
CCN(CCNC(C)C)Cc1ccncn1 | 1,936,660,218 | [C][C][N][Branch1][=Branch2][C][C][N][C][Branch1][C][C][C][C][C][=C][C][=N][C][=N][Ring1][=Branch1] |