smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)=CC[C@@H](N)C(=O)N(C)C1(CO)CCC1 | 1,914,982,635 | [C][C][Branch1][C][C][=C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1] |
Fc1ccccc1OCCN(Cc1ccccc1)Cc1cccs1 | 2,019,262,467 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] |
CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CCn4c(=O)oc5ccccc54)C[C@@H]32)CC1 | 1,786,291,685 | [C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C] |
CCc1ccc(CCN2CC(N(C)C(=O)[C@@H](C)[C@@H](C)COC)C2)cc1 | 1,439,724,278 | [C][C][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][O][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] |
CC(C)(C)c1noc(CCCC(=O)N[C@H](c2cccc(F)c2)c2cccc(Cl)c2)n1 | 468,351,833 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring2][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2] |
Cc1cc(C(=O)N2CCC[C@H]3COCC[C@@H]32)cc(S(=O)(=O)N2CCC(C)CC2)c1C | 532,306,970 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][N][C] |
Cc1ccc(C#N)c(N2CCC[C@@H](NC(=O)[C@@H]3COCCN3C)C2)n1 | 1,058,130,560 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][=Branch2][N][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][Branch2] |
CC[C@@H](C)CC(=O)N(C)[C@H](CNC(=O)c1ccc(C)n1C)C1CC1 | 1,381,709,881 | [C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring1] |
CCOCCOc1ccc(Br)cc1NC(=O)C(=O)NCCc1n[nH]c(C)n1 | 440,101,538 | [C][C][O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1] |
Cc1cc(C(=O)NC(C)C)ccc1NC(=O)CCN1c2ccccc2Sc2ccccc21 | 918,668,106 | [C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] |
CC(C)(C)SC[C@@](C)(CN)N1CC(F)C1 | 1,917,016,167 | [C][C][Branch1][C][C][Branch1][C][C][S][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C][Branch1][C][F][C][Ring1][Branch1] |
CC(=O)c1ccc(N2C[C@H]3[C@H](O)CC[C@H]3C2)cn1 | 228,045,394 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][C@H1][C@H1][Branch1][C][O][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][Ring1][#C] |
C[C@H](CBr)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1ccc(F)cc1)C2 | 1,792,991,272 | [C][C@H1][Branch1][Ring1][C][Br][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P] |
Cc1ccc([C@@H](C)N[C@@H]2CCC[C@@H](O)[C@H]2O)cc1 | 2,312,195,895 | [C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C@@H1][C][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][Ring1][P] |
C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N[C@H](c2cnn(C)c2)C(F)(F)F)cc1 | 487,746,911 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2] |
CC(C)(C)OCC(=O)N[C@H]1C[C@H]2C[C@H]1C[C@H]2N | 1,997,915,529 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][N] |
O=C(CNC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O)NCC(=O)NCc1ccccc1 | 1,133,596,413 | [O][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H]1C[C@@H]1C(=O)NC[C@H](CO)Cc1ccccc1 | 681,120,942 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(C[C@@H]1CCCc2ccccc21)NC1(CNC(=O)C(F)F)CC1 | 1,453,284,306 | [O][=C][Branch1][S][C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][C][Ring1][#Branch2] |
CC[C@@H](CNCc1ccc(N2CCN(C)CC2)cc1)C(=O)OC | 895,123,104 | [C][C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][O][C] |
CC(C)(C)OC(=O)N[C@@H]1CCO[C@@H]([C@H]2CCCN(C(=O)NCCCC3(O)CCC3)C2)C1 | 1,312,885,657 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@@H1][Branch2][Ring1][=N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Ring1][P][C][Ring2][Ring1][#Branch1] |
COC[C@H](C)CCN1CC[C@@H](N)[C@H]1C(C)C | 1,987,500,672 | [C][O][C][C@H1][Branch1][C][C][C][C][N][C][C][C@@H1][Branch1][C][N][C@H1][Ring1][=Branch1][C][Branch1][C][C][C] |
CCN(Cc1cccc(Br)c1)C(=O)Cc1csc(-c2cccc(F)c2)n1 | 498,797,378 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N] |
CCc1cccc(S(=O)(=O)N(C)CC2CCN(C[C@H](C)O)CC2)c1 | 161,430,416 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] |
CN[C@H](Cc1cc(Cl)cc(Br)c1)[C@@H]1C[C@@H]2CCC[C@H]21 | 2,110,433,528 | [C][N][C@H1][Branch1][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C@@H1][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
CCCN(CCC)C(=O)c1cccc(C(=O)N2CCC(CCc3ccc(O)cc3)CC2)c1 | 590,806,846 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] |
C[C@@H]1C[C@H](Nc2cccc3nnn(C)c23)CCN1 | 2,064,231,208 | [C][C@@H1][C][C@H1][Branch2][Ring1][C][N][C][=C][C][=C][C][N][=N][N][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][C][N][Ring1][P] |
c1snnc1COC[C@@H]1N[C@H]2CC[C@H]1C2 | 1,931,797,114 | [C][S][N][=N][C][=Ring1][Branch1][C][O][C][C@@H1][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
N#Cc1ccc(CS(=O)(=O)NCC2(CO)CCCC2)cc1 | 160,184,340 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] |
C[C@H](CCC(C)(C)C)C(=O)N(C)C[C@H]1CCN1C(=O)c1cn[nH]c1 | 1,514,675,507 | [C][C@H1][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1] |
C/C(=C/C(C)(C)C)C(=O)NCc1ccc(Oc2cccnc2)c(F)c1 | 588,499,748 | [C][/C][=Branch1][#Branch2][=C][/C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=C] |
Cc1cccc(CC(=O)C2(O)CC(N)C2)c1C | 2,024,074,327 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][Branch1][C][N][C][Ring1][=Branch1][=C][Ring1][#C][C] |
C=CCOCCCC(=O)N1CCOC2(C1)CN(C(=O)[C@@H](C)C#N)C2 | 1,068,369,731 | [C][=C][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][O] |
CC[C@@H](N)C(=O)N(C)C[C@@H]1CC(C)(C)CCO1 | 2,246,993,747 | [C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][O][Ring1][Branch2] |
CCc1nocc1CNc1nccc(OC)c1N | 2,219,984,434 | [C][C][C][=N][O][C][=C][Ring1][Branch1][C][N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N] |
COc1ccnc(C(=O)N2CC[C@]3(CN(C(=O)CCc4cccnc4)CCO3)C2)c1OC | 1,780,448,452 | [C][O][C][=C][C][=N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][S][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][N][O][C] |
Cc1ccsc1/C=C/C(=O)N1CC[C@H](N)C1 | 701,354,363 | [C][C][C][=C][S][C][=Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1] |
C[C@H](c1ccccc1)[C@@H](O)CNC(=O)c1cccc(C#CCO)c1 | 912,720,433 | [C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch1][C][#C][C][O][=C][Ring1][#Branch2] |
C[C@@H]1[C@H]([C@@H](CN)N(C)[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)[C@@H]1C | 2,018,621,038 | [C][C@@H1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][Ring1][C][N][N][Branch1][C][C][C@@H1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C@@H1][Ring2][Ring1][=Branch1][C] |
C[C@H]1COC[C@H](CN2C[C@H](C)C[C@@H]2C)N1 | 1,960,937,919 | [C][C@H1][C][O][C][C@H1][Branch1][=N][C][N][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][=C] |
CCCN[C@H]1COC[C@@H]1C(=O)Cc1ccc(Br)cc1F | 226,621,670 | [C][C][C][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] |
CC#CCCCC(=O)N(CCO)CCNC(=O)[C@@H]1C[C@H]2C=C[C@H]1O2 | 1,058,442,441 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
C[C@@H](CC(=O)NC(C)(C)[C@@H]1CCCCO1)NC(=O)OC(C)(C)C | 871,166,838 | [C][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(I)ccc1NC(=O)COC(=O)[C@H]1CCN(C)C(=O)C1 | 912,703,054 | [C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2] |
N[C@@H](COCCOC1CCC1)CC(F)(F)F | 1,980,642,983 | [N][C@@H1][Branch1][N][C][O][C][C][O][C][C][C][C][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][F] |
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CCCC12CN(C(=O)c1n[nH]c3c1CCCC3)C2 | 1,846,340,047 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][#C] |
C[C@H](O)CCCN1CCC(C)(NC(=O)[C@H]2C[C@@H]2c2ccccc2)CC1 | 1,446,474,330 | [C][C@H1][Branch1][C][O][C][C][C][N][C][C][C][Branch1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
CCOCC(C)(C)CNCCC(=O)NC1CC1 | 310,090,224 | [C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
O=C(C1CC(C2CC2)C1)[C@H]1[C@H]2CNC[C@H]21 | 1,974,988,731 | [O][=C][Branch1][=C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C@H1][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
O=C(C[C@H]1CNCC12CC2)N1CC2(CCC2)C1 | 2,251,340,377 | [O][=C][Branch1][=N][C][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
O=C(Nc1ccc(O)cc1)C1CCN(C[C@@H](O)CC2CCCC2)CC1 | 276,456,112 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] |
COCCCCC(=O)N1CC[C@@]2(CCN([C@H](C)c3ncc(C)o3)C2)C1 | 1,277,501,935 | [C][O][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=N][C][Ring1][P] |
C1=CC2(CN(Cc3nc4c(s3)CCC4)C2)OC1 | 1,967,890,340 | [C][=C][C][Branch2][Ring1][#Branch1][C][N][Branch1][S][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][=N][O][C][Ring1][P] |
C=CCN1CC[C@H](N[C@H]2CCN(C(=O)Cc3[nH]cnc3C)[C@H]2C)C1=O | 1,075,072,965 | [C][=C][C][N][C][C][C@H1][Branch2][Ring1][=Branch2][N][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][NH1][C][=N][C][=Ring1][Branch1][C][C@H1][Ring1][=C][C][C][Ring2][Ring1][Branch1][=O] |
CC/C(C)=C/C(=O)N[C@H](C)CCCCNC(=O)c1ncccc1F | 1,719,015,133 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
CCC(C)(C)NC(=O)O[C@@H]1CCC[C@@H]1N | 395,997,781 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N] |
CC[C@@H](CC(F)F)C(=O)N[C@H]1C[C@@H](NC(=O)C2(F)CCCC2)C1 | 1,525,498,975 | [C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1][C][Ring1][=N] |
O=C(NC[C@H]1CS(=O)(=O)CCO1)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1 | 509,129,462 | [O][=C][Branch1][P][N][C][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][Ring1][Branch2][N][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring1][S] |
O[C@@H](c1ncncc1F)c1cnc2n1CCCC2 | 2,260,762,118 | [O][C@@H1][Branch1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
CCN[C@H](C(=O)O)[C@@H](C)n1ccnc1C(F)F | 2,013,054,701 | [C][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][F] |
CN[C@H](c1ccncc1)[C@]1(O)CCN(C(=O)OC(C)(C)C)CC1(C)C | 1,921,912,142 | [C][N][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][Branch1][C][C][C] |
CO[C@]1(C)CCCN(C(=O)NNC(=O)[C@@H]2CCO[C@H]2C)C1 | 827,274,537 | [C][O][C@][Branch1][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] |
COCCCNS(=O)(=O)C1CCCCCC1 | 1,980,540,076 | [C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1] |
N[C@@H](c1sncc1Br)C1(O)CCC(F)(F)CC1 | 1,943,786,665 | [N][C@@H1][Branch1][=Branch2][C][S][N][=C][C][=Ring1][Branch1][Br][C][Branch1][C][O][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][=Branch2] |
CCc1onc(CO[C@H](CNC)COC)c1C | 2,012,080,058 | [C][C][C][O][N][=C][Branch1][N][C][O][C@H1][Branch1][Ring2][C][N][C][C][O][C][C][=Ring1][=C][C] |
CCOC(=O)C[C@@H]1CCCC[C@@]1(O)CN[C@@H]1C[C@@](C)(OC)C1(C)C | 1,363,240,098 | [C][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][N][C@@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][Branch1][C][C][C] |
CC[C@]1(C)C(=O)N[C@@H]1c1cc(C)ccn1 | 1,974,788,948 | [C][C][C@][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1] |
COc1nccc([C@@H](N)[C@@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)c1F | 705,137,661 | [C][O][C][=N][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][F] |
COc1cc2ncn(CCCC(=O)N3CCC[C@@H]3c3csc(C)n3)c(=O)c2cc1OC | 475,868,743 | [C][O][C][=C][C][N][=C][N][Branch2][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C] |
COCC[C@@H](NC(=O)/C=C/c1c(Cl)cccc1Cl)C(=O)O | 52,784,437 | [C][O][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O] |
CC(=O)NCCCn1c(Cn2nc(C)cc2C)nnc1N1CCC[C@H]1c1ccccc1C | 1,286,953,969 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
CC[C@@H](N)CN1C[C@H](C(=O)O)c2ccccc21 | 2,009,457,561 | [C][C][C@@H1][Branch1][C][N][C][N][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] |
CCc1nnc(O[C@@H]2CCNC[C@H](C)C2)o1 | 1,976,446,646 | [C][C][C][=N][N][=C][Branch1][=C][O][C@@H1][C][C][N][C][C@H1][Branch1][C][C][C][Ring1][Branch2][O][Ring1][=C] |
CN1CC[C@@H]2[C@@H](CCN2CCC(C)(C)CO)C1 | 2,026,632,819 | [C][N][C][C][C@@H1][C@@H1][Branch1][P][C][C][N][Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][S] |
Cc1c([C@@]2(O)COC3(CCC3)C2)cnn1C | 1,984,253,565 | [C][C][=C][Branch2][Ring1][C][C@@][Branch1][C][O][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][=N][N][Ring1][=C][C] |
CCn1cncc1[C@H](O)[C@H](N)c1ccncc1 | 1,947,634,918 | [C][C][N][C][=N][C][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1] |
Cn1nc([C@H](N)c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)cc1F | 2,033,293,220 | [C][N][N][=C][Branch2][Ring2][Ring1][C@H1][Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][F] |
C[C@H](CF)NCc1ncc([C@@H](C)O)s1 | 379,594,660 | [C][C@H1][Branch1][Ring1][C][F][N][C][C][=N][C][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][S][Ring1][Branch2] |
CC(C)[C@H]1CC[C@@](C(=O)O)(N(C)O)C1 | 1,893,103,623 | [C][C][Branch1][C][C][C@H1][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=Branch1][N][Branch1][C][C][O][C][Ring1][O] |
COc1ncc(CNC[C@@]2(C)C=CCN2)s1 | 2,212,566,638 | [C][O][C][=N][C][=C][Branch1][=C][C][N][C][C@@][Branch1][C][C][C][=C][C][N][Ring1][=Branch1][S][Ring1][=C] |
Cc1ccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)C3CCC(F)(F)CC3)CC2)cc1C | 1,830,006,110 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][=C][C] |
Cc1cn2cc(NC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)ccc2n1 | 1,433,267,208 | [C][C][=C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1] |
Cc1nnc(CCN2CCC(c3cc(-c4ccncc4)[nH]n3)CC2)o1 | 930,903,467 | [C][C][=N][N][=C][Branch2][Ring1][#C][C][C][N][C][C][C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][C][Ring1][P][O][Ring2][Ring1][Branch2] |
NC[C@H](N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)Cc1cc(Cl)cc(C(F)(F)F)c1)C2 | 1,796,782,966 | [N][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring2][Ring1][=Branch1] |
Cc1c(Br)c2ccccc2n1CC(=O)N[C@H](c1ccccc1)c1ccccn1 | 108,014,101 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CN[C@H](c1cscc1F)[C@H](O)c1c(C)nn(C)c1Br | 1,890,612,164 | [C][N][C@H1][Branch1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][F][C@H1][Branch1][C][O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Br] |
CCC[C@H](CNC[C@]1(C)COCCN(C(=O)OC(C)(C)C)C1)OC | 2,022,231,659 | [C][C][C][C@H1][Branch2][Ring1][#C][C][N][C][C@][Branch1][C][C][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][O][C] |
C[C@@]1(O)CCCC[C@@H]1N1C[C@@H](F)C[C@H]1CN | 1,923,601,621 | [C][C@@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][N] |
Cc1[nH]nc(C(=O)NCCC[C@@H](C)NC(=O)[C@@H]2CCCC2(C)C)c1C | 1,487,531,627 | [C][C][NH1][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=Ring2][Ring1][#Branch1][C] |
N#Cc1cc(C(=O)N[C@@H]2CCN(C(=O)CC3CCC3)C[C@@H]2O)c[nH]1 | 991,399,195 | [N][#C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C@@H1][Ring1][=N][O][=C][NH1][Ring2][Ring1][=Branch1] |
C[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H]1CCc2nc(NC(=O)[C@@H]3CCCO3)sc2C1 | 1,825,588,342 | [C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][S][C][=Ring1][=N][C][Ring1][P] |
C[C@@H]1CN([C@H](C)c2cnn(Cc3ccccc3)c2)C[C@@H](CC(=O)O)O1 | 2,083,979,134 | [C][C@@H1][C][N][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][Ring2][Ring1][Branch2] |
CN[C@H](CC(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1)C(F)F | 1,972,604,251 | [C][N][C@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C][Branch1][C][F][F] |
Cc1ccc(-c2ccnn2C)cc1NC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1 | 439,982,252 | [C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CC[C@@](C)(CN)CN1CC[C@H](COC)C1 | 81,151,459 | [C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][N][C][C][C@H1][Branch1][Ring2][C][O][C][C][Ring1][Branch2] |
CC(C)C1(O)CN(CCC[C@@H]2CCCN2)C1 | 1,937,397,337 | [C][C][Branch1][C][C][C][Branch1][C][O][C][N][Branch1][O][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][=N] |
CC(C)(F)C(=O)NCCCCCCNC(=O)[C@@H]1CC[C@H]2C[C@@H]2C1 | 1,736,988,760 | [C][C][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
CC1(C)COC[C@@H]1CN1C[C@H](N)C2(CCC2)C1 | 2,301,162,539 | [C][C][Branch1][C][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] |
COc1cccc(-c2nnc(N3CCC[C@H](C(F)(F)F)C3)n2CCNC(=O)C2CC2)c1 | 1,748,919,703 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][N][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=N] |
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]2[C@@H](N)c1cncc2cnccc12 | 2,311,822,586 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Ring2][C@@H1][Branch1][C][N][C][=C][N][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |