smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1ccc(=NC[C@H]2CCNC2(C)C)[nH]n1 | 1,977,525,198 | [C][C][C][=C][C][=Branch1][=C][=N][C][C@H1][C][C][N][C][Ring1][Branch1][Branch1][C][C][C][NH1][N][=Ring1][#C] |
CCSC[C@@H](C)N(C)C(=O)[C@]12CNC[C@H]1C2 | 1,992,410,987 | [C][C][S][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
COCCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCc2scnc2C)CC1 | 1,504,908,089 | [C][O][C][C][N][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch2] |
Cc1ccc(C)c(OCCNC2(CNC(=O)C3[C@@H]4CCC[C@@H]34)CC2)c1 | 1,716,678,374 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][O][C][C][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch2] |
C#CCCN1CC[C@H](N2CCN(C(=O)C3(C)CC=CC3)CC2)C1 | 1,046,057,450 | [C][#C][C][C][N][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1] |
Cc1nnc(CNC(=O)NNC(=O)c2ccccc2F)o1 | 1,317,872,365 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring2][Ring1][Ring2] |
CC(C)(N)[C@H]1CCN(C(=O)Cc2ccccc2)C1 | 2,084,169,478 | [C][C][Branch1][C][C][Branch1][C][N][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
CCC(=O)NC[C@]1(C)CCN(C(=O)[C@H](C)OCc2ccccc2C)C1 | 1,400,974,212 | [C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
CCC(CC)CNCC[C@@H]1[C@H](C)CCCN1C(=O)c1cnn(C)c1N | 1,479,518,259 | [C][C][C][Branch1][Ring1][C][C][C][N][C][C][C@@H1][C@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N] |
NCC(C1CC1)(C1CC1)N1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | 1,997,214,980 | [N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
CCCNC(=O)N(CC)[C@@H](C)CN(C)C | 232,249,958 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C] |
Cc1cn[nH]c(=NCCc2scnc2C)c1 | 391,157,744 | [C][C][C][=N][NH1][C][=Branch1][N][=N][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][=Ring1][#C] |
C[C@]1(C(=O)NC/C=C/CNCCc2ccc3c(c2)CCO3)C=CCC1 | 1,268,578,019 | [C][C@][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][C][C][Ring2][Ring1][Branch2] |
COC[C@](C)(OC)[C@H](NN)C1[C@@H](C)C[C@@H]1C | 1,901,157,051 | [C][O][C][C@][Branch1][C][C][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][N][N][C][C@@H1][Branch1][C][C][C][C@@H1][Ring1][Branch1][C] |
CN(C[C@H]1CNC(=O)C1)[C@H]1CC[C@H]2C[C@@H]1C2 | 1,990,855,958 | [C][N][Branch1][N][C][C@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C@H1][C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2] |
CC(C)(C)OC(=O)NC[C@@H](C(=O)NC12CCC(C(F)(F)F)(CC1)CC2)c1ccccc1 | 785,693,616 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][Branch1][C][C][Ring1][#Branch2][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC[C@@H]1C[C@@H]1CC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C(C)(C)C1 | 2,022,536,003 | [C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C] |
N[C@H]1C[C@H](CC(=O)Nc2ccc3cncn3c2)C1 | 1,972,267,169 | [N][C@H1][C][C@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][P] |
COC(=O)[C@H](C)OC(=O)C=Cc1ccc(C)o1 | 2,311,929,637 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)Nc1cnc(Cl)cn1 | 1,985,076,492 | [C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] |
Cn1cc([C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CCC(F)(F)F)cn1 | 696,116,641 | [C][N][C][=C][Branch2][Ring1][S][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][Branch1][C][F][Branch1][C][F][F][C][=N][Ring2][Ring1][=Branch1] |
CCC(C)(C)NC(=O)[C@H](C)OC(=O)[C@H]1CCc2cccc(OC)c21 | 814,535,002 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Ring1][O] |
N#Cc1cccc(CS(=O)(=O)NCC(=O)C2CCCC2)c1 | 625,546,083 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] |
CCc1cc(Br)ccc1NNC(=O)c1ccc(C(=O)N(C)C)cc1 | 753,184,780 | [C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] |
CC(C)CCN1C[C@H](C)N(C)C[C@@H]1CC(=O)O | 251,634,259 | [C][C][Branch1][C][C][C][C][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C@@H1][Ring1][Branch2][C][C][=Branch1][C][=O][O] |
NC[C@@H]1C[C@@](F)(c2ncsn2)C12CCC2 | 1,961,896,922 | [N][C][C@@H1][C][C@@][Branch1][C][F][Branch1][Branch2][C][N][=C][S][N][=Ring1][Branch1][C][Ring1][#Branch2][C][C][C][Ring1][Ring2] |
CCCC[C@H](NC(=O)OC(C)(C)C)[C@@H](CC1(C)CCCC1)NC | 407,177,201 | [C][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][N][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][C] |
Cn1ccc(CN2CC[C@@H](CNC(=O)C[C@H]3CCNC3=O)C2)n1 | 1,372,614,032 | [C][N][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@H1][C][C][N][C][Ring1][Branch1][=O][C][Ring1][S][=N][Ring2][Ring1][=Branch1] |
C=CCO[C@@H](C)C(=O)NCC1(O)CCN(C(=O)[C@H]2CC23CC3)CC1 | 1,074,747,020 | [C][=C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][C][Ring1][=C] |
CCCc1ccc(C(=O)N(C)CCN(C)C(=O)[C@H](OC)C(C)C)cc1 | 1,457,926,482 | [C][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] |
OCc1cc(Cl)cnc1N[C@@H]1CC[C@@H]1CO | 2,210,353,134 | [O][C][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][N][C@@H1][C][C][C@@H1][Ring1][Ring2][C][O] |
NC(=S)c1cc(F)ccc1N1CCCO1 | 1,928,708,993 | [N][C][=Branch1][C][=S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][O][Ring1][Branch1] |
O=C(NC1CC(Cn2cccn2)C1)c1c[nH]nc1-c1ccsc1 | 2,065,057,720 | [O][=C][Branch2][Ring1][C][N][C][C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][#Branch2][C][=C][NH1][N][=C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] |
C[C@H](CSC(C)(C)C)N1C[C@@H](O)C[C@@H]1CN | 1,987,539,348 | [C][C@H1][Branch1][O][C][S][C][Branch1][C][C][Branch1][C][C][C][N][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][N] |
CCCCCCC(=O)[C@](O)(CCOC)COC | 2,001,414,248 | [C][C][C][C][C][C][C][=Branch1][C][=O][C@][Branch1][C][O][Branch1][Branch1][C][C][O][C][C][O][C] |
CCCN1CCC2(CC1)N[C@H](C)[C@@H](C)O2 | 1,927,844,714 | [C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][Ring1][=Branch2] |
CN(CC(C)(C)CNCc1nncs1)C(=O)C1[C@@H]2CCCC[C@@H]12 | 1,381,469,628 | [C][N][Branch2][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][=N][N][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1] |
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 | 487,993,867 | [C][C@@H1][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][=Branch1][C][=O][C][N][C][C][C@@H1][C@H1][Branch1][#C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C] |
C[C@@H]1CN([C@@]2(C(=O)O)C[C@H](N)C2(C)C)C[C@@H]1C | 2,305,311,157 | [C][C@@H1][C][N][Branch2][Ring1][Branch1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][N][C][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][#C][C] |
CC(=O)NCCc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2Oc2cccc(C)c2)s1 | 435,122,997 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][Ring2][Ring1][#Branch1] |
Cc1csc([C@@H](C#N)C(=O)COC(=O)CC2CCOCC2)n1 | 735,356,736 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] |
CCN[C@H](CCCCCOC)c1cc(Br)ccc1C | 2,099,286,947 | [C][C][N][C@H1][Branch1][Branch2][C][C][C][C][C][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C] |
CO[C@H](C)[C@@H](C)N(CCC(=O)O)C(C)(C)C | 229,430,000 | [C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)OCCO[C@@H](C(=O)O)C1CC1 | 84,089,696 | [C][C][Branch1][C][C][O][C][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1] |
Cc1cc[nH]c1C(=O)N[C@H](C)CN(C)CCCOc1ccccc1 | 1,733,040,201 | [C][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1CC(C(=O)N[C@H](CNC(=O)c2cc(F)c[nH]2)C2CCCCC2)C1 | 1,451,779,539 | [C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
C[C@]1(CNC[C@H]2CCC3(CCCC3)O2)CCN1 | 1,912,958,119 | [C][C@][Branch2][Ring1][Ring1][C][N][C][C@H1][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][=Branch2][C][C][N][Ring1][S] |
COCCCn1ccc(NC(=O)[C@@]2(NC(=O)OC(C)(C)C)CCc3c(OC)cccc32)n1 | 1,353,304,836 | [C][O][C][C][C][N][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][Ring2][Ring1][Ring1][=N][Ring2][Ring1][O] |
C=CCCC1(C(=O)N2C[C@H](C)[C@@H](NC(=O)CS(C)(=O)=O)C2)CC1 | 1,072,684,991 | [C][=C][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=C][C][C][Ring2][Ring1][Ring1] |
O=C(O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC[C@H]1CCSC1 | 901,964,211 | [O][=C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][C@H1][C][C][S][C][Ring1][Branch1] |
CCN[C@H](C[C@@H]1C[C@@H]1OC)[C@H]1COC[C@H]1C | 1,987,740,055 | [C][C][N][C@H1][Branch1][=Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][O][C][C@H1][C][O][C][C@H1][Ring1][Branch1][C] |
CC[C@H](C)C(=O)N(C)CCCNCCF | 1,483,452,993 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][F] |
C[C@@H]1[C@H]([C@H](O)[C@H](CN)c2ccc(Br)c(F)c2)C1(F)F | 2,271,548,255 | [C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S][Branch1][C][F][F] |
Cc1cc(C(=O)N[C@H](CNCCc2cnn(C)c2)CC(C)C)c(C)o1 | 1,698,869,396 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
CC[C@H](C)C(=O)[C@H]1CNCCSC1 | 1,933,014,907 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][N][C][C][S][C][Ring1][#Branch1] |
C[C@H]1Cc2ccccc2N1C(=O)CC(=O)N1CCc2ccccc2C1 | 243,731,914 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
Cc1ccc(C(=O)NCCC2(CNC(=O)[C@@H]3CC3(F)F)CC2)cc1 | 1,452,581,847 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] |
Cc1n[nH]c(C)c1C[C@H](C)C(=O)N[C@@H]1CN(CC2CCC2)CC1(C)C | 1,506,752,928 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2][Branch1][C][C][C] |
C1COC[C@@H](COCC23CC(CCN2)C3)C1 | 1,900,069,732 | [C][C][O][C][C@@H1][Branch1][P][C][O][C][C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][S] |
COC(=O)CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 | 461,070,521 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
CCN(C[C@@H]1C=CCC1)[C@H]1CCN(C)C1 | 1,962,663,035 | [C][C][N][Branch1][=Branch2][C][C@@H1][C][=C][C][C][Ring1][Branch1][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
C[C@H]1CN(Cc2ccccc2)C[C@@H](C)N(CCC(F)(F)CN)C1 | 1,984,132,168 | [C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Branch1][N][C][C][C][Branch1][C][F][Branch1][C][F][C][N][C][Ring2][Ring1][=Branch1] |
Cc1csc(C(=O)[C@]23COC[C@H]2CN(C(=O)OC(C)(C)C)C3)n1 | 1,894,383,484 | [C][C][=C][S][C][Branch2][Ring1][S][C][=Branch1][C][=O][C@][C][O][C][C@H1][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] |
C[C@@H]1CN(C(=O)C2(CCF)CC2)C[C@@H]1CNCCc1ccns1 | 1,271,647,066 | [C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=N][C][N][C][C][C][=C][C][=N][S][Ring1][Branch1] |
CCOC(=O)[C@H]1CCCN(c2nnc(-c3ccc4ccccc4n3)n2C[C@H]2CCCO2)C1 | 549,497,426 | [C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][Ring1][#C][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][O] |
CC(C)CO[C@H](C)Cn1cc(S(N)(=O)=O)c(O)nc1=O | 2,165,513,757 | [C][C][Branch1][C][C][C][O][C@H1][Branch1][C][C][C][N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][O][=N][C][Ring1][O][=O] |
C[C@H](CNCc1cn(C)nn1)NC(=O)c1cccnc1C(N)=O | 1,401,674,632 | [C][C@H1][Branch1][=C][C][N][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=O] |
CCN[C@H](CCC1(C)CC1)[C@H](O)c1cc(Br)nn1C | 2,123,131,939 | [C][C][N][C@H1][Branch1][O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C] |
Cc1cccc(N2CCN(CCC(=O)N(C)Cc3ccccc3S(N)(=O)=O)CC2)c1 | 486,324,579 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] |
COC[C@]1(C)C[C@@H]1CNCC[C@@H](C)N(C)C | 2,243,801,584 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C] |
CN[C@H](c1cnc(OC)cn1)[C@H]1C[C@@]12CCOC2 | 2,039,036,965 | [C][N][C@H1][Branch1][=N][C][=C][N][=C][Branch1][Ring1][O][C][C][=N][Ring1][Branch2][C@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
C[C@]1(CN)CCC[C@H]1Oc1ccn2nccc2n1 | 2,258,848,530 | [C][C@][Branch1][Ring1][C][N][C][C][C][C@H1][Ring1][#Branch1][O][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2] |
N/C(=C\c1cnc(C(F)(F)F)s1)C(=O)O | 236,333,603 | [N][/C][=Branch2][Ring1][Ring1][=C][\C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][=Branch1][C][=O][O] |
CCN(CC(F)(F)F)C(=O)[C@@H]1CCCN(C(=O)CCc2nnc(-c3ccsc3)o2)C1 | 461,282,679 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
CN[C@H]1[C@@H](CN2C[C@H]3CC[C@H]3C2)COC1(C)C | 1,940,671,345 | [C][N][C@H1][C@@H1][Branch1][=N][C][N][C][C@H1][C][C][C@H1][Ring1][Ring2][C][Ring1][#Branch1][C][O][C][Ring1][=N][Branch1][C][C][C] |
CC(C)[C@H]1C(=O)NC(=O)C[C@@]1(C)C(F)(F)F | 1,992,068,305 | [C][C][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C@@][Ring1][Branch2][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CCC(=O)NC[C@H]1[C@@H]2CN(CC[C@@H](C)F)C[C@H]12 | 1,700,577,182 | [C][C][C][=Branch1][C][=O][N][C][C@H1][C@@H1][C][N][Branch1][Branch2][C][C][C@@H1][Branch1][C][C][F][C][C@H1][Ring1][O][Ring1][#Branch2] |
CCCCCC(=O)N[C@@H](C)CN(C)C(=O)[C@H]1CCc2cccnc21 | 1,510,745,962 | [C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] |
CCCOc1cccc(NC(=O)C(=O)NC[C@@H](C)CC(F)F)c1 | 646,709,488 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][Branch1][C][F][F][=C][Ring2][Ring1][Ring1] |
CC(C)CCNCCN(C)[C@H](C)CN(C)C | 1,904,696,395 | [C][C][Branch1][C][C][C][C][N][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C] |
C=CC(C)(C)CC(=O)N[C@@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1O | 1,757,178,237 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C@@H1][Ring1][#C][O] |
C[C@@](C(=O)O)(C1CCC1)N1CC2(CCOC2)C1 | 2,305,242,192 | [C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][Branch2] |
Cc1cc(C)cc(CN[C@H](CO)CCCO)c1 | 1,942,753,400 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][N][C][N][C@H1][Branch1][Ring1][C][O][C][C][C][O][=C][Ring1][S] |
CC[C@H](CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1ccc[n+]([O-])c1)NC(=O)OC(C)(C)C | 1,848,292,870 | [C][C][C@H1][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCNc1cnn(C[C@H]2CCO[C@H]2C)c(=O)c1 | 2,008,418,153 | [C][C][N][C][C][=N][N][Branch1][#Branch2][C][C@H1][C][C][O][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][C][=Ring1][=C] |
O=C(c1cncc(F)c1)[C@@H]1NCC[C@H]1C1CC1 | 1,950,333,628 | [O][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][N][C][C][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
C[C@@H]1COC[C@@H]1Oc1cnc(Cl)cn1 | 703,518,936 | [C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][O][C][=C][N][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] |
Cc1ccc(-c2n[nH]c(SCC(=O)NC3CCN(CCS(C)(=O)=O)CC3)n2)cc1 | 765,474,014 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][NH1][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
CN1CCN(C[C@@H](F)CCN)[C@@H](C(C)(C)C)C1 | 2,251,239,997 | [C][N][C][C][N][Branch1][=Branch2][C][C@@H1][Branch1][C][F][C][C][N][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
COc1ncccc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnc(Cl)nc3)C[C@@H]21 | 1,786,008,311 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C] |
Cc1ccc(CN2CC[C@H](NC(=O)N[C@H](C)C[C@@H](C)NC(=O)OC(C)(C)C)C2=O)cc1 | 1,312,624,007 | [C][C][=C][C][=C][Branch2][Ring2][O][C][N][C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=C] |
COc1ccc(I)c(NC(=O)C(=O)NCC2(C)OCCCO2)c1 | 754,039,249 | [C][O][C][=C][C][=C][Branch1][C][I][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] |
CCC(CC)C(=O)N1CCCCC[C@@H](NCC(=O)NC(C)(C)C)C1 | 1,436,468,372 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][S][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] |
CN(CCC1CC1)[C@@H](CN)c1cnn(C)c1 | 309,351,322 | [C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C@@H1][Branch1][Ring1][C][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CCCOc1cncc([C@]2(N)C[C@@H]3COC[C@@H]32)c1 | 2,027,324,980 | [C][C][C][O][C][=C][N][=C][C][Branch1][#C][C@][Branch1][C][N][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][Branch2][=C][Ring1][=C] |
CC/C(C)=C(/C)C(=O)N[C@H]1COC2(C1)CN(C(=O)OC(C)(C)C)C2 | 855,599,013 | [C][C][/C][Branch1][C][C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][C][O][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] |
CC(C)CC1(OCC(=O)O)C[C@H]2C=C[C@@H](C1)O2 | 2,252,052,165 | [C][C][Branch1][C][C][C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][C@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][N][O][Ring1][=Branch1] |
Cc1nc2c(C(=O)N[C@H](C)CN(C)CCC(C)(C)C)ccnc2[nH]1 | 1,420,614,154 | [C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1] |
COCCOCc1ccc(NC(=O)C2(COC)CCN(C(=O)OC(C)(C)C)CC2)cc1 | 1,132,230,152 | [C][O][C][C][O][C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] |
Cc1nc(C)c(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)O)o3)CC2)s1 | 485,741,890 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][C][C][Ring1][P][S][Ring2][Ring1][N] |