CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
161,263,906 | CB(O)N1C2CCC(CC2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1CCC[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1CCC[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(... |
145,627,304 | CCCC(CC)C(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1 |
137,150,528 | Oc1c(Br)cc(/C=N\NCc2ccccc2Cl)cc1Br |
99,839,953 | O=C(NCc1ccc2ncccc2c1)Nc1cnn(-c2ncccn2)c1 |
154,286,027 | Nc1ccccc1CCCCOCCCCc1ccccc1N |
156,655,631 | [Ir].c1ccc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1 |
124,765,335 | CCOC(=O)[C@]1(CC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 |
143,377,215 | CCNC(=O)C(C(C)O)N(C)C(=O)C(NCCOc1ccccc1/C=C/CNC=O)C(C)CC.Cc1ccc(F)cc1 |
163,623,863 | c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6oc7ccccc7c6c6ccccc56)c5ccccc45)cc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)n2)cc1.c1ccc(-c2nc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)nc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)c4ccccc34)n2)cc1.c1ccc(-c2nc(-c3cc... |
70,008,249 | COC(=O)C(Cc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1)CC(C)c1ccccc1F |
129,362,587 | COc1ccc(SC)c2c1C[C@@](N)(CN)CC2 |
60,176,300 | Cn1ncc(Cl)c1-c1nnc2sc(-c3cncc(Br)c3)nn12 |
124,768,934 | O=C1C=C[C@@H]2NN=N[C@@H]2N1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O |
58,909,451 | C=C(C)c1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1 |
137,305,542 | COc1c(C)nn(-c2cc(N)[nH]c3c(ccn2)c(-c2ccc(F)cn2)nn3C)c1C |
143,295,928 | CC=O.CCCCOCC1CCC2(C)CC2C1 |
49,841,899 | CC(C)(C)OC(=O)N1CCCC(N2Cc3c[nH]c4nccc(c34)C2=O)C1 |
10,343,238 | CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(CSc3ccccn3)CS(=O)(=O)[C@H]12 |
162,507,081 | C=C(F)c1nc(C(C)N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1-c1ncccn1 |
144,791,849 | CC.CC(C=O)(NCc1ccc(-c2ccc(-c3cccs3)s2)s1)C(C)(O)C(F)F.CNO |
70,904,995 | CC(c1cnc(C(F)(F)F)nc1)[S+](C)[O-] |
121,543,463 | CC1CN(C(=O)c2nc(-c3ccccc3)cs2)CC[S+]([O-])C1 |
90,460,974 | Cn1ncc(C=O)c1C1CCC2(CC1)CC(C)(C)CO2 |
166,460,120 | Cc1ccc(C(=O)c2cc(OC(=O)CCP(=O)(O)N=O)c(O)c([N+](=O)[O-])c2)cc1 |
129,082,574 | CNC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccoc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C |
134,184,559 | CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@H]3C[C@@H]12 |
95,809,611 | COCC(=O)N1CCC[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 |
156,975,037 | CCCC(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC(C)C |
88,341,721 | CC1(C)CCC(O)(c2ccccn2)c2cc(N(C=O)COCC[Si](C)(C)C)ccc21 |
167,294,387 | O=C1CCC(N2Cc3cc(C4CCN(Cc5cc(Nc6ccccc6)ncn5)CC4)ccc3C2=O)C(=O)N1 |
153,398,708 | COCCOCCOCCOCCNCI |
161,434,302 | O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4cccc(F)c34)CN2C1=O)c1ccns1 |
99,840,003 | COCc1cccc(C(=O)N(CC(F)F)c2ccc(F)cc2)c1 |
140,665,958 | C1=Cc2cccnc2C2(C1)CCNC2 |
59,429,003 | CC#CC#CON(C)c1ccc(C#Cc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(C#Cc5ccc(N(C)C(=O)CCCC)cc5)cc4)CC3)cc2)cc1 |
157,568,839 | Cc1cc(C)nc(Cc2nc(Cc3ccn4ccnc4c3)cc(N3CCN(C)CC3)n2)c1 |
14,457,770 | O=C1CN(S(=O)(=O)c2ccc3c(Cl)cccc3c2)C(=S)N1 |
125,498,602 | N[C@H]1CCc2cc(NC[C@@](O)(c3cc(Cl)cc(C(F)(F)F)c3)C(F)(F)F)ccc21 |
143,187,803 | C/C=C/c1cc(-c2cnn(Cc3cccnc3)c2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 |
156,220,732 | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccc(-c7cccc8c7oc7c(-c9ccccc9N(c9ccccc9)c9ccc(-c%10ccc(-c%11ccccc%11)cc%10-n%10c%11ccccc%11c%11ccccc%11%10)cc9)cccc78)cc6)cc5)cc4)c4cccc(-c5cccc6c5oc5ccccc56)c4)cc3)c(-n3c4ccccc4c4ccccc43)c2)cc1 |
71,936,603 | CC(=O)Nc1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1 |
51,355,001 | COc1ccc(-c2cc(I)ncn2)c(F)c1 |
155,032,042 | Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(OCC3CCOCC3)c(CO)c1)[C@@H](C)CC2 |
1,112,029 | COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)N2CCCCC2)C(C)C)cc1 |
52,225,156 | Cc1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(Br)c1 |
57,948,253 | C[C@@H](O)C[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1ccccc1Cl |
163,734,688 | COc1c(I)cc(CC2NCCC3NC(NCC(=O)O)SC23)cc1[IH]/C(=C/C(=O)O)C(=O)O |
101,411,820 | CC12CCC3CC14CCC2CC4O3 |
71,233,129 | COC[C@H]1C[C@@H](C(=O)OC)N(C(=O)c2ccc(-c3ccccc3C)cc2)[C@H]1c1ccccc1Cl |
141,187,253 | C1=C(c2nnc(SCc3ccccc3)o2)OCO1 |
67,263,261 | Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(NCC4COC(=O)O4)nc32)cn1 |
89,758,404 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)cc5)ccc43)n2)cc1 |
167,262,374 | CCNC(=O)CCCC(=O)ON1C(=O)CCC1OC |
142,094,098 | COC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncs2)nc1 |
138,538,205 | CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccsc1C(C)(C)F |
110,161,288 | Cc1ccc(CN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3ccccc3OC(C)C)[C@@H](O)CC2)cc1 |
167,225,214 | CN1CCC2(CCC(Oc3nc4c(c(N5CCn6cncc6C5)n3)CCN(c3cccc5cccc(Cl)c35)C4)CC2)CC1 |
40,989,492 | C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1cc2cc(Cl)ccc2o1 |
2,989,637 | O=C(COc1ccc(Br)cc1)NCc1nc(-c2ccc(Cl)cc2)no1 |
46,232,108 | O=[N+]([O-])c1ccc2nc(-c3ccc(C4=NCCN4)cc3)sc2c1 |
169,796,451 | CC(C)(C)OC(=O)N1CCN(c2ccc(OCC3CCCOC3)nc2)CC1 |
156,375,874 | Cn1c2ccccc2c2cccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6ccccc65)c43)c21 |
166,628,183 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O |
155,707,841 | [H]/N=C/C(=N\NCC(C)(C)C)c1ccc(C(=O)N2CCN(c3nc4nc(Cl)ccc4o3)CC2)cc1 |
141,945,891 | O=CC1C[C@@H](O)C[C@H]1O |
155,807,316 | CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H]1CCCCN1C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1 |
170,220,016 | COC(=O)CNC(=O)NCC1OC(n2cnc3c(NCc4ccc(OCc5ccc(OC)cc5)cc4)ncnc32)[C@H]2OC(C)(C)OC12 |
16,255,739 | O=C(Nc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 |
14,225,434 | N#CC1(Nc2ccccc2F)CCN(Cc2ccccc2)CC1 |
97,561,645 | Cc1nc(-c2ncn[nH]2)sc1C(=O)O[C@@H]1CCCC[C@@H]1C#N |
7,404,827 | CC(C)(C)C(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12 |
139,810,681 | O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Oc3ccc(NC(=O)NS(=O)(=O)c4ccc(NC(=O)Nc5ccccc5)cc4)cc3)cc2)cc1 |
54,355,125 | CN1CCN(CCCN2C(=O)C3CC4CC(C3)CC2C4)CC1 |
131,797,153 | CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
158,203,682 | C.C.C.C.CC[C@@H](Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O)C(=O)NC.CC[C@H](Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O)C(=O)NC.CC[C@H](Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O)C(=O)NC |
76,185,492 | CCCCCC(O)=CC(=O)O |
89,614,288 | Cn1cc(-c2cc(F)ccc2-c2nccc3cc(S(=O)(=O)N(OC(=O)C(F)(F)F)c4nccs4)ccc23)cn1 |
88,599,364 | CC(C)=C(C)C(=O)OCC(C)(CO)CO |
97,877,608 | C[C@@H](CCN[C@@H]1CCCSC1)[S@+](C)[O-] |
73,124,017 | CCOC(=O)CCC(NC(=O)CC)C(=O)OCC |
25,566,270 | CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 |
139,521,283 | c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)n4)cc3)cc2)cc1 |
7,544,224 | CCOC(=O)c1csc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)n1 |
167,738,943 | N[C@H]1CCCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1 |
166,009,487 | c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5cc43)ccc21 |
92,240,505 | O[C@@]1(C(F)(F)F)[C@H]2CCCCCC2=NN1c1nc(-c2cccnc2)cs1 |
166,691,360 | CCC(O)C1N(C(=O)CN)CC1(C(N)=O)c1ccccc1C(C)C |
44,331,543 | C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |
145,526,892 | C=CCCOc1ccc(CCNC(=O)CCCCCC(=O)c2ccc(CC)cc2)cc1C.CN1CCC1 |
39,350,596 | Cc1sc2nc(N3CCCC3)n3nc(Cc4ccccc4)nc3c2c1C |
12,092,171 | c1ccc(NCCN(CCNc2ccccc2)CCNc2ccccc2)cc1 |
97,356,193 | CN1CC[C@](C)(c2ccccc2)C1 |
93,207,050 | Cc1ccc(N([C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1F |
156,269,988 | CC(C)(C)c1ccc2c(c1)C1(c3cc(-c4cccc(-c5cccc6ccccc56)c4)ccc3-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)oc4ccccc45)cc31)c1cc(C(C)(C)C)ccc1-2 |
123,460,620 | Cc1ccc(-c2nnc3c4ccccc4c4cc(-c5ccc(-c6ccc7ccccc7c6)cc5)ccc4n23)cc1 |
135,428,811 | CC(C)(C)c1ccc(CN2CCN(CC(=O)N/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC2)cc1 |
155,023,322 | c1ccc(-c2cc(-c3ccc(-c4cc5ccc(-c6cccc(-c7ccc8ccc(-c9ccc%10ccc(-c%11cccc(-c%12ccc%13ccc%14cccnc%14c%13n%12)c%11)nc%10c9)cc8n7)c6)nc5c5ncccc45)cn3)cc(-c3ccc4ccc(-c5ccc6ccc(-c7cccc(-c8ccc9ccc%10cccnc%10c9n8)c7)nc6c5)cc4n3)c2)nc1 |
45,916,150 | O=C(Nc1ccccc1O)c1cccnc1SC1CCCC1 |
118,147,646 | CCCOP(OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)Cc5ccccc5)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C |
130,422,356 | NC1COCc2c(-c3ccc4c(c3)CCC4O)cncc21 |
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