smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CO[C@]1(C)CCCN(C(=O)c2cncc3nc(C(F)(F)F)[nH]c23)C1 | 907,862,765 | [C][O][C@][Branch1][C][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][C][Ring1][=N][=Ring1][=Branch2][C][Ring2][Ring1][=Branch1] |
O=C(NNc1ccc(F)cn1)N[C@H]1CCO[C@@H](c2ccccc2)C1 | 765,321,988 | [O][=C][Branch1][=C][N][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][N][C@H1][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
O=C(COc1ccc(F)cc1)NCCC1CCC2(CC1)OCCO2 | 1,866,132,095 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
OC[C@@H](O)CCN1CCCC[C@@H]1C(F)(F)F | 1,977,309,753 | [O][C][C@@H1][Branch1][C][O][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C#CCN1CCC[C@H](NC(=O)c2cnccc2N(C)C)CC1 | 1,052,872,274 | [C][#C][C][N][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] |
COC(=O)[C@@H]1CN(C(=O)C(=O)NC2CCC(N3CCCCC3)CC2)c2ccccc2O1 | 751,016,892 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][O] |
C=CCOCC(=O)N1CC[C@]2(CCN(CCS(C)(=O)=O)C2)C1 | 1,754,564,008 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O][C][Ring1][#C] |
CO[C@@H](C)CN(C)C[C@@H](N)CC=C(C)C | 719,576,334 | [C][O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][C@@H1][Branch1][C][N][C][C][=C][Branch1][C][C][C] |
CCC1(Cn2c([C@@H]3COc4ccccc4O3)nnc2N(C)OC)CC1 | 1,727,357,758 | [C][C][C][Branch2][Ring1][#C][C][N][C][Branch1][#C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][Branch1][C][C][O][C][C][C][Ring2][Ring1][#Branch1] |
CC(=O)N[C@@H](C)C(=O)N1CC(NC(=O)[C@H]2CCC2(F)F)C1 | 1,374,683,774 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][Ring1][=N] |
CN[C@H](C[C@@H]1[C@@H]2CCOC[C@H]21)CC(C)(C)NC(=O)OC(C)(C)C | 1,937,677,036 | [C][N][C@H1][Branch1][=N][C][C@@H1][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(NS(=O)(=O)C[C@H]1CCCCO1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 | 726,352,219 | [O][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S] |
C[C@H](NC(=O)Cc1n[nH]c2c1CCCC2)C1CN(CCC(C)(C)C)C1 | 1,425,219,047 | [C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][N][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2] |
Cc1cc(CC(=O)N2CCO[C@]3(CCN(C(=O)[C@@H](C)Sc4ccccn4)C3)C2)n[nH]1 | 1,784,416,755 | [C][C][=C][C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1][=N][NH1][Ring2][Ring1][=N] |
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(F)cnc1Cl)[C@H]1CCCS1(=O)=O | 1,798,727,756 | [O][=C][Branch2][Ring1][S][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][Cl][C@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] |
CO/C=C(\C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c(C)cc(C(N)=O)cc3C)C2)C1 | 1,837,263,031 | [C][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring2][Ring2][C][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2] |
C[C@@H](N)[C@H]1CCCN1C[C@H]1CCCN(C)C1 | 1,990,079,328 | [C][C@@H1][Branch1][C][N][C@H1][C][C][C][N][Ring1][Branch1][C][C@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1] |
CC(=O)N(C)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCc2nccnc2C)CC1 | 1,508,171,278 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][O] |
CCCCn1c(N)c(N(CC)C(=O)[C@@H]2CN(C(C)=O)c3ccccc3O2)c(O)nc1=O | 919,672,969 | [C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][#C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][C][Branch1][C][O][=N][C][Ring2][Ring1][#Branch2][=O] |
CC(C)N1CCN(C[C@H](F)C2CC(N)C2)CC1 | 2,021,861,442 | [C][C][Branch1][C][C][N][C][C][N][Branch1][#C][C][C@H1][Branch1][C][F][C][C][C][Branch1][C][N][C][Ring1][Branch1][C][C][Ring1][=C] |
C[C@@H](NC[C@@H](C)N(C)C1CC1)c1cc[nH]n1 | 217,531,880 | [C][C@@H1][Branch1][S][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][=C][NH1][N][=Ring1][Branch1] |
CCOC[C@H]1CCN(c2nnc([C@H]3COc4ccccc4O3)n2CCCOC(C)C)C1 | 1,548,220,744 | [C][C][O][C][C@H1][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][#C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][Ring1][#C][C][C][C][O][C][Branch1][C][C][C][C][Ring2][Ring1][O] |
CCn1nncc1[C@@H](O)C(=O)c1c(C)sc(C)c1Br | 2,100,281,060 | [C][C][N][N][=N][C][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][Br] |
CCN[C@@H](c1cnccc1C)[C@H](O)[C@H]1CCCN1C(=O)OC(C)(C)C | 2,076,999,377 | [C][C][N][C@@H1][Branch1][#Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CNCc1cnc(N2CCC[C@@]2(C)CO)s1 | 1,982,352,664 | [C][N][C][C][=C][N][=C][Branch1][=N][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][O][S][Ring1][=N] |
Cn1nccc1CC(=O)N[C@@]1(C)CC1(C)C | 620,075,848 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
CC(C)Cn1ccnc1CNC(=O)NC[C@H](O)[C@@H](C)c1ccccc1 | 660,734,070 | [C][C][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@@H](Oc1ccccc1Cl)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 | 587,062,459 | [C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Br][C][=C][Ring1][#C][NH1][Ring2][Ring1][C] |
O=C(N[C@H]1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2F)C1)c1cc2ccccc2o1 | 446,913,879 | [O][=C][Branch2][Ring2][=Branch1][N][C@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
C[C@@H]1C[C@H]1CN1CCO[C@](C)(C(F)F)C1 | 668,826,211 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][#Branch2] |
CN=c1cc(C)nc(N[C@H]2C[C@@H]3COC[C@@H]3C2)[nH]1 | 1,973,076,732 | [C][N][=C][C][=C][Branch1][C][C][N][=C][Branch1][=C][N][C@H1][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][NH1][Ring1][S] |
CCN(C)C[C@H](O)CN1C[C@@H]2CCCC[C@@]21C | 626,103,491 | [C][C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Ring1][Branch2][C] |
COC[C@@H](C)NC(=O)[C@H](NC(C)C)C(C)C | 309,633,974 | [C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][C][C][Branch1][C][C][C] |
CC(C)(CN)Nc1cc(N)nc(C(C)(C)C)n1 | 2,005,767,934 | [C][C][Branch1][C][C][Branch1][Ring1][C][N][N][C][=C][C][Branch1][C][N][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][O] |
CS(=O)(=O)N1CCCN(c2cc(C#N)cc(Cl)n2)CC1 | 703,146,776 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][Cl][=N][Ring1][=Branch2][C][C][Ring1][S] |
Cc1ccc2cc(C(=O)NC/C=C\CNC[C@H]3CCCCO3)[nH]c2c1 | 1,483,041,519 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][C@H1][C][C][C][C][O][Ring1][=Branch1][NH1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] |
CCCN(CCNC(=O)c1ncccn1)C(=O)[C@H]1CCC=CCCC1 | 1,497,319,853 | [C][C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][C][C][Ring1][Branch2] |
CCS(=O)(=O)CCN[C@@H](CBr)C1CCC(C)CC1 | 2,326,697,369 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C@@H1][Branch1][Ring1][C][Br][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] |
COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)N2CCOCC2)cc1 | 29,993,600 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] |
CC(C)(C)c1nnc(N2CC[C@@H](CN3CCOCC3)C2)n1CCSCC(F)(F)F | 1,750,143,346 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][N][Ring1][P][C][C][S][C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nc([C@@H](O)[C@]2(CN)CCCO2)sc1C | 1,936,525,207 | [C][C][N][=C][Branch1][S][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][N][C][C][C][O][Ring1][#Branch1][S][C][=Ring1][=C][C] |
CC(C)(C[C@H](N)c1ccsc1Br)CC(F)(F)F | 698,673,930 | [C][C][Branch1][C][C][Branch1][=C][C][C@H1][Branch1][C][N][C][C][=C][S][C][=Ring1][Branch1][Br][C][C][Branch1][C][F][Branch1][C][F][F] |
O=C(NS(=O)(=O)C[C@H]1CCCOC1)c1ccc(F)c(I)c1 | 803,008,084 | [O][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][I][=C][Ring1][Branch2] |
F[C@H]1CN[C@H](CN2C[C@@H]3CCCC[C@H]3C2)C1 | 1,938,631,389 | [F][C@H1][C][N][C@H1][Branch1][#C][C][N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#C] |
C[C@@H](N)CCN(C[C@@H](C)O)C(C)(C)C | 2,242,091,724 | [C][C@@H1][Branch1][C][N][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@@H]1CCOCCN1[C@](C)(CC)C(=O)O | 1,903,852,415 | [C][C][C@@H1][C][C][O][C][C][N][Ring1][#Branch1][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O] |
N=C(N)NCC(=O)N[C@H]1CCc2nc(NC(=O)C3(c4ccccc4F)CC3)sc2C1 | 1,828,141,185 | [N][=C][Branch1][C][N][N][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2][S][C][=Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] |
CCOC(=O)c1cncn1[C@H]1CNC(C)(C)C1 | 1,949,481,278 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C@H1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
CCN[C@@H](CN(CCN(C)C)C(=O)OC(C)(C)C)[C@@H]1[C@H]2CCC[C@H]21 | 1,945,680,959 | [C][C][N][C@@H1][Branch2][Ring1][=Branch2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CCC[C@](C)(NC(=O)OC(C)(C)C)C(=O)NC[C@@]1(O)CCCN(Cc2ccccc2)C1 | 2,010,272,345 | [C][C][C][C@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
O=S1(=O)C[C@@H](O)[C@@H](NC2CCN(Cc3ccco3)CC2)C1 | 1,615,684,775 | [O][=S][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring2] |
C[C@H](O)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCC(OCC2CCCC2)CC1 | 1,621,581,111 | [C][C@H1][Branch1][C][O][C@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] |
CC[C@H]1[C@H](C)CCN1C(=O)c1ccncc1N | 384,115,148 | [C][C][C@H1][C@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N] |
C#CCN(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)C1CCN(CCCF)CC1 | 1,754,640,723 | [C][#C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][C][C][C][N][Branch1][Branch1][C][C][C][F][C][C][Ring1][#Branch2] |
CC1CCC(CN(CCNC(=O)c2cnn3cc[nH]c23)C2CC2)CC1 | 1,366,756,086 | [C][C][C][C][C][Branch2][Ring1][=C][C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][NH1][C][=Ring1][Branch2][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch2] |
C[C@H]1CCc2[nH]c(-c3nccnc3O)nc2C1 | 2,002,063,675 | [C][C@H1][C][C][C][NH1][C][Branch1][#Branch2][C][=N][C][=C][N][=C][Ring1][=Branch1][O][=N][C][=Ring1][N][C][Ring1][S] |
O=C(NCCNC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O)c1ccc(F)cc1 | 919,830,574 | [O][=C][Branch2][Ring2][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][O][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COCCN1C(=O)/C(=C(\Nc2ccc(Cl)c([N+](=O)[O-])c2)[C@@H](F)C(=O)OC)C(=O)NC1=S | 814,377,592 | [C][O][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring2][C][=C][Branch2][Ring1][Ring2][\N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C@@H1][Branch1][C][F][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][#Branch2][=S] |
CN[C@H]1CCC[C@H](N2CC3(CN(Cc4ccccc4)C3)C2)C1(C)C | 2,005,195,973 | [C][N][C@H1][C][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][C][Branch1][P][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][Ring1][=C][C][Ring2][Ring1][Ring2][Branch1][C][C][C] |
CCn1c(SCC(=O)N[C@H](C)c2csc3ccccc23)nnc1-c1cccc(C)c1 | 729,961,866 | [C][C][N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
C[C@H](Sc1nnc([C@@H]2CCS(=O)(=O)C2)n1C)C(=O)N1CCN(c2ccccc2)CC1 | 514,874,357 | [C][C@H1][Branch2][Ring1][=Branch2][S][C][=N][N][=C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
CC(C)[C@H](CC(=N)N)N(C)[C@H]1CC[C@H](O)CC1 | 1,997,613,997 | [C][C][Branch1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][N][N][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1] |
COC1(CN(C)[C@@H](CN)[C@@]2(C)CC2(C)C)CC1 | 2,002,546,687 | [C][O][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][C][Ring1][#C] |
CC(C)OCCCNC(=O)C1CCN(C(=O)CN2C(=O)[C@H](C)Oc3ccccc32)CC1 | 57,597,550 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][Ring2][Ring1][Branch1] |
CO[C@H]1C[C@@H](C[C@H](O)C2=CCCCO2)C1 | 1,960,689,415 | [C][O][C@H1][C][C@@H1][Branch1][=C][C][C@H1][Branch1][C][O][C][=C][C][C][C][O][Ring1][=Branch1][C][Ring1][=N] |
O=C(c1cccc(Br)c1Cl)[C@]1(O)CC[C@H]2CNC[C@H]21 | 2,136,573,532 | [O][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl][C@][Branch1][C][O][C][C][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch2] |
Cc1c(C(=O)O[C@H](C)CC(C)(C)C#N)nnn1-c1ccn(C)n1 | 851,205,382 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][N][=N][N][Ring1][S][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC[C@@H]1OCC[C@@H]1[C@H](O)c1ccn2nncc2c1 | 2,066,164,641 | [C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
C[C@@H]1CC[C@H](O)[C@@H](OC[C@@H](O)C(C)(C)C)C1 | 1,977,457,896 | [C][C@@H1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][#C][O][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
CCOc1ccc(-n2nnc(C=O)c2C)cc1 | 62,220,134 | [C][C][O][C][=C][C][=C][Branch1][=N][N][N][=N][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch1][C][C][=C][Ring1][=C] |
CC[C@H]1C[C@H]1CNC(=O)N(C)CCCC(=O)O | 387,998,735 | [C][C][C@H1][C][C@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O] |
CCNCc1nnnn1C[C@H]1CCCCS1 | 87,686,446 | [C][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][C@H1][C][C][C][C][S][Ring1][=Branch1] |
CCN(CCn1c(CN2CCCC2=O)nnc1N1CC[C@@H](Cc2ccccc2)C1)C(C)C | 1,728,513,881 | [C][C][N][Branch2][Ring2][#Branch1][C][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Branch1][C][C][C] |
O=C(Cn1cccc([N+](=O)[O-])c1=O)NC[C@@H]1CCN(C(=O)c2cscn2)[C@@H]1c1cccnc1 | 1,812,410,400 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=O][N][C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C@@H1][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC[C@H](CNC(=O)N1CCN(C2CC2)CC1)Oc1cccc(C)c1 | 176,839,822 | [C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)C1CC2(CC[C@H](CNC(=O)[C@H]3[C@H](C(F)(F)F)[C@H]4CC[C@H]3O4)O2)C1 | 1,537,359,282 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Branch2][Ring2][=Branch1][C][C][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][C@H1][Ring1][#Branch2][O][Ring1][Branch1][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1] |
CC(C)=CC(=O)NC[C@H](C)CNC(=O)[C@H]1CCCc2ccccc21 | 1,532,087,830 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1[nH]nc(CO)c1S(=O)(=O)N(C)C[C@H]1CCN(C)C1 | 88,900,465 | [C][C][NH1][N][=C][Branch1][Ring1][C][O][C][=Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
COc1cccc(N2C[C@@H](C(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2=O)c1 | 23,020,230 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#C][N][C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][P][C][C][Ring2][Ring1][Branch2][=O][=C][Ring2][Ring1][#C] |
CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1csc(C(=O)O)n1 | 721,382,663 | [C][O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][Branch2] |
CN(C[C@H]1CC1(F)F)c1nc(CN)cs1 | 1,933,033,745 | [C][N][Branch1][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=N][C][Branch1][Ring1][C][N][=C][S][Ring1][#Branch1] |
CC(C)n1nc(Br)nc1[C@H](C[C@H]1C[C@H]1C)OCCN | 2,353,741,634 | [C][C][Branch1][C][C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C@H1][Branch1][Branch2][C][C@H1][C][C@H1][Ring1][Ring1][C][O][C][C][N] |
OC1(CN[C@]23CCCC[C@@H]2CC3)CCOCC1 | 2,251,208,404 | [O][C][Branch1][#C][C][N][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][Branch2][C][C][O][C][C][Ring1][S] |
CC(C)OC(=O)NCc1ccc(NC(=O)C(=O)N(C2CC2)[C@@H](C)CS(C)(=O)=O)cc1 | 784,816,946 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] |
C[C@@H]1CNCC[C@@H]1NC(=O)[C@@H]1CCCN(S(N)(=O)=O)C1 | 662,770,875 | [C][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][#Branch2] |
CC[C@H](O)[C@@H]1CCCCN1c1ccn(C)n1 | 2,210,773,629 | [C][C][C@H1][Branch1][C][O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
C[C@H]1CCO[C@H]1CO[C@H](C)CCC(=N)N | 1,932,224,589 | [C][C@H1][C][C][O][C@H1][Ring1][Branch1][C][O][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=N][N] |
COCC1CC(N(C)[C@@H]2CNCC[C@@H]2C)C1 | 1,978,247,984 | [C][O][C][C][C][C][Branch1][=C][N][Branch1][C][C][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][=N] |
CC(=O)NCC[C@H](Cc1ccccc1)NC(=O)c1cscc1C | 1,395,910,367 | [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][S][C][=C][Ring1][Branch1][C] |
C[C@@H]1[C@@H](C)[S@](=O)CCN1C(=O)c1cc(C#N)cc(N(C)C)c1 | 295,020,385 | [C][C@@H1][C@@H1][Branch1][C][C][S@][=Branch1][C][=O][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][O] |
CS(=O)(=O)CCc1ccc(NC(=O)C(=O)NCCn2c(O)nc3ccccc32)cc1 | 438,427,074 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] |
O=C(NC[C@@H]1CCCN(C(=O)CCC(F)F)C1)[C@@H]1CC12CCCC2 | 1,415,041,789 | [O][=C][Branch2][Ring1][Branch2][N][C][C@@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C][Ring1][=N][C@@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1] |
C[C@H]1CCNC(=O)[C@@H]1NC(=O)C(=O)Nc1cccc(Oc2cccc(C(F)(F)F)c2)c1 | 443,249,382 | [C][C@H1][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring1][P] |
CC[C@H](C)[C@H](CI)NCCCc1cncn1C | 2,023,045,037 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][I][N][C][C][C][C][=C][N][=C][N][Ring1][Branch1][C] |
NCC1(N2CC[C@@H]3C[C@H]3C2)C[C@H]2C=C[C@@H](C1)O2 | 2,006,465,550 | [N][C][C][Branch1][N][N][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][C][C@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][=C][O][Ring1][=Branch1] |
NCC1(CO[C@@H]2CCOC2)CC2(CC(F)C2)C1 | 2,250,407,510 | [N][C][C][Branch1][#Branch2][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Branch1][=Branch2][C][C][Branch1][C][F][C][Ring1][Branch1][C][Ring1][#C] |
C[C@@H](C1CC1)n1nccc1NC(=O)NCc1ccc(CO)c(F)c1 | 274,907,496 | [C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][F][=C][Ring1][=Branch2] |
Cn1nccc1COCC[C@@H]1CCCN1 | 1,930,802,533 | [C][N][N][=C][C][=C][Ring1][Branch1][C][O][C][C][C@@H1][C][C][C][N][Ring1][Branch1] |
CCc1nc(C(=O)OC)c(N)n1[C@@H]1C[C@H]1C | 234,174,496 | [C][C][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][N][N][Ring1][#Branch2][C@@H1][C][C@H1][Ring1][Ring1][C] |
CC[C@H]1CN(C(=O)c2cnn(C)n2)CC[C@@H]1Nc1nccnc1C#N | 1,064,402,035 | [C][C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][C@@H1][Ring1][=C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N] |