CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
12,384,624 | CS(=O)(=O)N(Cl)Cl |
59,009,509 | CC(C)(C)c1nc2cc(C(F)(F)F)ccc2o1 |
143,326,785 | CC.O=C(NCCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(OCCN2CCCC2)nc1 |
161,195,704 | CC(=O)c1c2c(nn1C)N(c1c(C)cc(C)cc1C)CCC2.CO/N=C(/C)c1c2c(nn1C)N(c1c(C)cc(C)cc1C)CCC2 |
143,915,147 | CC(=O)Oc1cc(C)c(N)cc1C(C)=O |
57,481,900 | CC(=O)NCC(CC=O)NC(C)=O |
1,827,302 | C=C(C)C(=O)OCCOc1ccc(C2=NCCO2)cc1 |
52,534,072 | CCN1CCN(c2ccccc2NC(=O)N[C@H](C)CN2CCCC2=O)CC1 |
66,759,374 | Nc1ccccc1NC(=O)CC(CC(=O)O)c1ccc(Cl)cc1 |
136,415,318 | CCCCCCCCCCCCCCCCCC(=O)Nc1[nH]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c(=O)c1/N=N/c1ccc(O)cc1Cl |
23,152,351 | O=C(O)CCc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)CCC2)cc1 |
125,724,031 | CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)C1 |
117,763,512 | CCc1nc2cnc(C3=CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 |
139,435,337 | CC(C)c1ccnc(NCc2ccccn2)c1 |
28,838,337 | CCCOc1ccc([C@H]2C(=C(O)c3cc(C)ccc3O)C(=O)C(=O)N2CCN2CCOCC2)cc1 |
100,590,538 | CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O |
124,353,385 | NC[C@@H]1Cc2ccc3ccccc3c2O1 |
135,415,433 | CCOC(=O)c1c(C)[nH]c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C |
166,769,921 | Clc1nc(Cl)c2cnn(C3=CCC=CO3)c2n1 |
146,461,382 | O=S(=O)(c1ccc(Br)cc1)N1CCC(Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 |
154,149,194 | CC1C2C=CC(=O)C1C2C |
146,660,814 | C[C@H]1CCCN1Cc1ccc2c(c1)CC(CN)(c1cccc(-c3ncnc4[nH]ccc34)c1)C2 |
125,161,635 | O=C(Nc1cccc(SC(F)(F)F)c1)N[C@@H]1CCCNC1=O |
168,807,700 | c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cccc4c3c3ccccc3n4-c3cccc4c5ccccc5n(-c5ccccc5)c34)n2)cc1 |
528,166 | CCC1=CC=CC1 |
130,255,213 | O=S(=O)(NC1CC(O)CC(O)C1)c1cc(C(O)Nc2ccc(F)c(Cl)c2)ccc1F |
142,575,275 | C=C(Nc1cc2cc(-c3cncc(CN4CCCC4)c3)ccc2cn1)c1ccc(F)cc1 |
145,390,373 | c1ccc(-c2nc(-n3c4ccccc4c4ccc5c(c6ccc7c(c6n5-c5ccccc5)Oc5ccccc5O7)c43)nc3ccc4ccccc4c23)cc1 |
169,579,178 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5ccc(-c6ccc7sc8ccccc8c7c6)c6c5sc5ccccc56)cccc34)n2)cc1 |
23,038,380 | CCCOc1c(OC)c(OC)c(OC(=O)C(C)(C)C)c2cc(Cl)ccc12 |
158,527,233 | C[N+]1=CC(c2cccc(N(CN=Cc3coc4ocnc34)c3ccccc3)n2)c2[n-]c[n+](C)c21.Cn1[c-]c(-c2nc3c(ccn3-c3cccc(-n4cccn4)n3)o2)c2ccccc21.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3ccc(-c4[c-]cccc4)nc32)n1.[c-]1coc2cccc(-c3cccc(N(c4ccccc4)c4cccc(-n5ccc6ccc[c-]c65)n4)n3)c12 |
154,050,568 | CCOc1ccc(C(=O)OOOC(=O)OC)cc1 |
118,302,281 | O=c1[nH]c(=O)n([C@@H]2O[C@@](COP3(=O)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@H]2F)cc1Cl |
141,255,069 | CC1(C(=O)Nc2ccc3sc(-c4ccnc(NCCN5C(O)NC(O)C5(C)C)n4)cc3c2)CCCCC1 |
124,437,187 | CN1CCN(Cc2ccccc2)[C@@H](C2=NCCN2)C1 |
140,625,608 | N=Nc1nc[nH]c1C(N)=O |
158,578,629 | C.CC(C)CCS(C)(=O)=O |
121,413,477 | C[C@@H]1C[C@@H](Nc2cc(Br)ccn2)CN1C(=O)c1ccccc1-n1nccn1 |
21,555,802 | Cc1cc(C(Cl)(c2ccccc2)c2ccncc2)on1 |
67,259,236 | CCNC(=O)Nn1c(-c2ccc(N3CCN(C)CC3)cc2)c(-c2ccc(C(=O)NC3CCN(C)CC3)cc2)c2c(Cl)ccnc21 |
25,924,767 | C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC(c1ccccc1)c1ccccc1 |
135,771,764 | Cc1cc(O)ccc1Nc1nc(=O)[nH]nc1C |
132,034,813 | CCOc1cc(-c2nc(C)c(NC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)c(C)n2)cnc1C |
28,555,992 | C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)c1cccc(Br)c1 |
44,264,482 | CCC1CC(C)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 |
121,443,692 | c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5ccc(-c6cc(-c7ccc8c(c7)oc7ccccc78)cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6)cc5)cc4)cc3)cc2)cc1 |
88,868,379 | O=C(O)NC(C(=O)N1CCCC1c1nc2cc(F)c([C@H]3CC[C@@H](c4cc5[nH]c(C6CCCN6C(=O)[C@@H](NC(=O)O)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1)C1CCOCC1 |
157,327,295 | Clc1ccc(-c2c(OC3CCNCC3)ccc3cnccc23)cc1Cl.O=CC(F)(F)F |
67,601,414 | CC(C)S(=O)(=O)c1ccc(C(=O)c2cc(C3CC3)on2)c(Cl)c1 |
98,125,427 | COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H]2C[C@H]1c1ccccc12 |
87,387,024 | NC1=CC=CC1C(=O)C#Cc1ccccc1O.[CH]1[CH][CH][CH][CH]1.[Fe] |
155,275,822 | CNc1ccc(-c2nnco2)c(Cl)c1 |
6,060,450 | CCOc1cc(/C=N\NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1 |
89,239,238 | C=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(CC(=O)NCc3ccccc3)cc2)C1 |
2,528,193 | Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cccc(S(C)(=O)=O)c2)c2ccccc2)c1 |
95,759,311 | COc1ccc(Cl)cc1C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 |
92,682,859 | O=C([C@@H]1CCCN(c2nc3ccccc3n3cccc23)C1)N1CCN(c2ccc(F)cc2)CC1 |
168,979,129 | C=Cc1cn[nH]c1/C=C\C.CC.[W] |
122,545,220 | C=C=C(C)C[C@H](C)CCCOC(=O)C(C)(C)C |
13,454,979 | COC(=O)CN(C)C(=O)c1cccc2c(Br)c(OC)ccc12 |
67,046,305 | CC(C)(C)C1CCCCC1OC(=O)O |
23,212,001 | Cc1ccc(C)c(S(=O)(=O)Oc2ccc(S(=O)(=O)c3cc(C)ccc3C)cc2S(=O)(=O)c2cc(C)ccc2C)c1 |
11,705,590 | CC(C)CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 |
157,272,445 | CN1C(C)(C)CC(OC(=O)CCCCC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.CN1C(C)(C)CC(OC(=O)CCCCCCC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.CN1C(C)(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C |
16,234,740 | O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 |
53,229,407 | O=C(O)c1cc(-c2ccncc2C(=O)O)cs1 |
156,321,899 | Cc1cc(Cl)cn2c(=O)c(NCC[C@@H]3CCCCN3)cnc12 |
100,321,116 | C[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)cc1)S(C)(=O)=O |
14,089,255 | Brc1cncc2[nH]cnc12 |
166,649,309 | C=C1C[C@](C=O)(C(O)C(O)C2C(C)c3nc(C)sc3CC2(C)C)C(C)CCC1C |
118,052,994 | O=C(Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1CC1CCC(c2ccc(-c3ccccc3)cc2)O1)c1ccccc1 |
159,516,726 | c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)cc4c3sc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)c4c6sc7ccccc7c6ccc4n5-c4ccccc4)cc4c3sc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)cc4c3sc3ccccc34)n2)cc1 |
6,545,661 | c1ccc2c(c1)CCN=C2[C@@H]1CCCO1 |
130,429,917 | CCOC(=O)C12CC(C(=O)NCc3cccc(Br)c3)(C1)C2 |
142,889,220 | CC.Clc1ncc(Nc2ccccc2)c(Nc2cc(C3CC3)[nH]n2)n1 |
156,055,390 | COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(OC(C)C)c3ccccc23)n1 |
138,681,586 | CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4)[nH]c(=O)n5C)CC3)C2)c1 |
80,608,397 | CC1(C)Cc2cccc(OCc3nnc(N)s3)c2O1 |
10,255,232 | COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)n1 |
91,814,896 | Cc1cc(OC2CN(C(=O)c3cc(-c4ccccc4)n[nH]3)C2)cc(=O)n1C1CC1 |
16,319,065 | NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 |
88,239,561 | CC(CCC=O)(C(N)=O)N1C(=O)c2cccc(N)c2C1=O |
164,159,921 | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5-n5c6ccccc6c6ccccc65)cc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cccc(-n4c5ccccc5c5ccccc54)c3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5oc6ccccc6c45)cc3)c3ccccc3-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4-n4c5ccccc5c5cccc... |
160,543,938 | [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=C)[C@@]2(O)C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NCC(=O)[C@H](CC2=CN=CC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCCOCCOCCOCCO... |
118,413,720 | O=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nonc12 |
168,078,389 | CC1(C)CCC(C)(C)c2cc(N3c4ccccc4B4c5cc6c(cc5N(c5ccccc5)c5cc(N7c8ccccc8[Si](C)(C)c8ccccc87)cc3c54)Oc3nc(N4c5ccccc5[Si](C)(C)c5ccccc54)nc4c3B6c3oc5ccccc5c3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc21 |
90,124,378 | CC1CN(C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c2ccc(CCn3ccnc3)cc21 |
67,766,872 | CC(C)(C)CCC(=O)Oc1ccc(Cc2nnn(C(C)(C)C)n2)cc1 |
4,250,186 | O=C(O)c1ccccc1/N=N/c1ccc[nH]1 |
142,837,978 | C=C(O)c1cc(N/C(=C(\C=O)C2CCCCC2)c2ccc(OCc3cccc(C)c3)cc2)n(C)n1.CC(F)(F)F |
122,529,615 | CC1c2cc(Br)ccc2S(=O)(=O)N1C1CNC(=O)C1 |
88,708,390 | O=C(O)[C@]1(c2ccc(Cl)cc2)CO1 |
3,294,620 | CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 |
67,323,097 | N#CCCCC(CC(N)=O)c1coc(-c2ccc(F)cc2)n1 |
121,329,611 | c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4cccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)c4)c4ccc5sc6ccccc6c5c4)cc32)cc1 |
160,861,169 | CC(C)(C)OC(=O)CCNc1nc(N)nc(CCCNc2nc(CCCNc3nc(CCCNc4nc(CCCNc5nc(CCCNc6nc(CCCN)nc(NCCC(=O)OC(C)(C)C)n6)nc(NCCC(=O)OC(C)(C)C)n5)nc(NCCC(=O)OC(C)(C)C)n4)nc(NCCC(=O)OC(C)(C)C)n3)nc(NCCC(=O)OC(C)(C)C)n2)n1 |
90,409,723 | CCS(=O)(=O)N1CCCN(c2nc3ccc(-c4c(C)noc4C)c4c3n2C(c2ccccn2)CO4)CC1 |
70,149,636 | CC1=CC(c2ccc(OCCN3CCCCC3)cc2)Oc2cc(-c3ccccc3OC(=O)C(C)(C)C)ccc21 |
160,728,742 | C=S1(=O)C[C@@](C)(c2cccc(NC(=O)C3CC3)c2)N=C(N)N1C.CC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)N(C)C(N)=N2)c1.CCS(=O)(=O)Cc1ccc(F)c([C@]2(C)CS(=O)(=O)N(C)C(N)=N2)c1.CN1C(N)=N[C@](C)(c2cc(CS(=O)(=O)c3ccc(Cl)cc3)ccc2F)CS1(=O)=O.CN1C(N)=N[C@](C)(c2cc(CS(=O)(=O)c3ccccc3)ccc2F)CS1(=O)=O.CN1C(N)=N[C@](C)(c2cc(NC(=O)C3CC3)ccc2F)CS1(=O)... |
92,769,614 | COc1cccc([C@H](C)NC(=O)c2sc3c(Cl)c(Cl)ccc3c2Cl)c1 |
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