CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
155,381,176 | COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Cc1ccc(/C(C)=N/NC(=O)c3ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1F)[C@]1(C)O[C@H]1C[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 |
151,439,527 | C=CCC1C(Oc2cccc(C(F)(F)F)c2)CN1C(N)=O |
136,227,191 | Oc1ccc2[nH]c3nc4ccccc4nc3c2c1 |
125,426,221 | Cc1cccc([C@@H](N)CF)c1F |
98,156,404 | Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 |
89,829,907 | C[C@H]1CN(C(N)=O)[C@@H](C)CN1Cc1ccc(Oc2nc3ncccc3s2)cc1 |
1,151,867 | Cc1ccc(NCc2nnc(SCC(=O)O)n2Cc2ccccc2)cc1Cl |
21,038,244 | Cc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CSCCC(=O)N4CCCCC4)=C[C@H]3C[C@H]2O)c1 |
46,046,066 | CN(C)CCNC(=O)Cc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2)cc1 |
87,467,725 | CC(C)(C)OC(=O)N1C[C@H]2c3cccc(OCCF)c3CO[C@@]2(C)C1 |
164,929,810 | CC1CC[C@]2(C)C3CC[C@]4(C)C(C(C)C)CCC4[C@@]3(C)C=C[C@@]2(C)C1 |
97,954,711 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1Cl |
89,098,142 | C=C[C@H]1CO[C@@]2(CCCC3=Cc4c(cnn4C4=CCC(F)C=C4)C[C@@]32C)O1 |
144,835,633 | C=C(Nc1ccc(C(=O)CCC(C)CCOCCC)cc1)/C(=C\C=C(/C)N1CCCC1)C(N)=O.C=CC(N)=O |
160,826,475 | CCCC1=C(CCl)N=C(c2ccc(C(F)(F)F)cc2)C1 |
68,378,544 | CC1(C)OB(c2ccc(CC(=O)N3CCC(c4cccc(CNC(=O)OCc5ccccc5)c4)CC3)cc2)OC1(C)C |
155,264,275 | NC(=O)c1cc(CN(N)/C=C(\N)c2c(-c3ccc(Cl)cc3)nc3cc(F)ccn23)ccc1Cl |
124,576,152 | C[C@@H](N)[C@@H]1CCCN(C(=O)Cc2cccc([N+](=O)[O-])c2)C1 |
68,581,757 | O=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1N1CCCC(CCCCN2CCCC2)C1 |
51,719,959 | Cn1cc([C@@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(C(=O)O)cc21 |
142,258,633 | Cc1ccc(OCc2ccccc2)cc1.NC(=O)C1CC1 |
18,221,122 | NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)O |
139,443,771 | C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCOCCN(CC(=O)O)CC(=O)O |
17,446,435 | O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CC=C(c2ccccc2)CC1 |
21,845,653 | COc1ccc2c3c(ccc2c1)-c1cc(OC)c(C)cc1C3c1ccc(O)cc1 |
126,222,065 | O=C(CN1C(=O)N/C(=C/c2ccc(Br)o2)C1=O)Nc1ccccc1F |
11,969,023 | C[C@@H]1O[C@H](Nc2ccc(Cl)cc2[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H]1O |
20,413,584 | CC(=O)c1cccc(NC(=S)Nc2cccc(C(=O)O)c2)c1 |
122,545,727 | CS(=O)(=O)c1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2[S+]([O-])C3)c1 |
20,822,345 | CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5cc(-c7c8ccccc8c(-c8ccc(F)cc8)c8ccccc78)ccc5-6)c5ccccc45)c4ccccc34)cc21 |
168,388,119 | c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc([Si](c2ccccc2)(c2cccc(C3c4ccccc4-c4ccccc43)c2)c2cccc3c2Cc2ccccc2-3)cc1 |
155,613,403 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC |
132,065,160 | C=CC(C=C/C=C(\C)CCCCCOC(=O)C(/C=C\CO)=C/C)OC |
17,457,448 | CNC(=O)c1ccc(S(=O)(=O)N(C)C2CCCC2)cc1 |
167,325,022 | c1cc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccccc3-c3cccc4c3oc3ccccc34)cc2)cc(-c2ccc3ccccc3c2)c1 |
46,297,333 | COc1cc(OC)cc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)c1 |
160,012,901 | CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1OC1C[C@@H](O)[C@@H](O)[C@H](C)O1)CC(O)C2C(=O)O.C[C@@H]1C/C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(C[C@@H](O)C[C@H]3OC3/C=C\C(=O)O1)C[C@H](O)[C@H]2C(=O)O.C[C@@H]1[... |
59,461,448 | CC(C)[C@@H](NS(=O)(=O)c1ccccc1CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
100,381,646 | Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 |
34,234,382 | CC(C)NC(=O)CCC(=O)c1ccc2c(c1)OCCO2 |
25,336,580 | COC(=O)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cn1 |
144,252,948 | [H]/N=C(\N)OCC1c2cc(OCC(C)(C)C)ccc2Oc2ccc(-c3ccccn3)cc21 |
122,428,226 | Cc1nc(Cl)cn1C(C)(C)C |
89,076,605 | C=C(OCC1CCC(CO)CC1)[C@@](CC)(CCC)OCC1CCC(COC(=O)CC(C)S)CC1 |
170,307,903 | CC(CO)Nc1nc(Nc2ncc(-c3nnc(-c4ccccc4)o3)s2)cc(N2CCOCC2)n1 |
157,559,890 | CC.CC.CC.CC.CC1CCCC(C)(C)C1C.CC1CCCC(C)(C)C1C.CCC.CCC.CCC.CCC |
4,199,847 | Cc1ccc(C(=O)Nc2ccc3cn[nH]c3c2)cc1 |
100,028,454 | CCc1ccc(OCC(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)c(Br)c1 |
339,067 | Cc1ccc2nc3c(nc2c1)n(-c1ccccc1)c(=O)n3-c1cccc(Br)c1 |
167,210,228 | C=C1C2=NC3CC3C(=C(CC)CC)C2=C(C)O/C1=C/C(C)(C)C |
159,349,093 | CCO[C@]1(CN2CCN3CCOC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@]1(CN2CCN(C(C)C)CC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@]1(CN2CCN(C3COC3)CC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc... |
169,876,770 | Oc1cc(-c2cnc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc3c2)c2c(Cl)cccc2c1 |
157,680,870 | CC1=CC(N(C)C)CC1.CN(C)C[C@@H]1CCCN1C.CN(C)C[C@H]1CCN1C.CN1CC[C@H](N(C)C)C1.CNC1(C)C=C(C)CC1.CNC1C=C(C)CC1.CNC[C@@H]1CCCN1C.CNC[C@H]1CCN1C.CN[C@H]1CCN(C)C1.CN[C@]1(C)CCN(C)C1 |
139,733,762 | CCN(CC)c1ccc2c(c1N(CC)CC)C(=O)c1ccccc1C2=O |
25,477,633 | COc1ccc(C(=O)C2CCN(C(=O)CC[C@H]3Cc4ccccc4NC3=O)CC2)cc1 |
168,225,365 | Fc1ccc2nc(C3CC3)nc(N3CCc4ncc(C(F)(F)F)cc4C3)c2c1 |
10,392,299 | COc1ccc(-c2cnc(SCC(=O)NCC3CCCN(Cc4ccc5c(c4)CCC5)C3)nc2)cc1OC |
21,393,264 | CCCCCCCOP(OCCCCCCC)Oc1ccccc1 |
144,184,687 | C=Cc1ccc(N2CC/C2=C\CC)cc1 |
142,063,052 | C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCP5CCC1)CCC[N+]=4CCC3 |
68,296,824 | CNC1N=C(Nc2ccc(C#N)c(OC)c2)N=C2C1=CCC2c1ccc(OC(F)(F)F)cc1F |
23,275,388 | O=C(CNC(=O)c1ccccc1)Oc1ccc(F)cc1 |
7,179,584 | Cc1ccc(Nc2nc(N3C[C@H](C)O[C@@H](C)C3)nc(N)c2[N+](=O)[O-])cc1 |
152,670,349 | CCC(O)CC(Cl)(Cl)C(=O)c1ccccc1 |
125,618,500 | CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@@H](C)COC)cc1 |
164,913,482 | O=c1c2ccccc2nc2c3c(ccc4c5ccccc5oc43)c3ccccc3n12 |
125,662,558 | CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 |
140,260,967 | CCCCC(CC)COC(=O)CCSCCc1nc(N)nc(N)n1 |
4,289,926 | O=C(NC1=NCCS1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 |
87,796,582 | Cc1ccccc1/C=C/C1CCN(c2nccn(C)c2=O)CC1 |
137,640,485 | NS(=O)(=O)c1cc(-c2nnc(/C=C/c3ccc(Cl)cc3)o2)c(Cl)cc1SCc1ccccc1 |
69,711,155 | NC(CCc1ccccc1)c1nnco1 |
158,614,100 | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(-c2ccc3ccccc3c2)c2ccccc2c1.Cc1cc(-c2ccc3ccccc3c2)c2ccccc2c1.Cc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[... |
67,848,954 | CCC(C)Cc1cnc(-c2ccc(C(F)(F)F)cc2)[nH]1 |
86,730,155 | Cc1nn(Cc2ccccc2)cc1[C@H](C)N |
19,875,844 | Nc1ccc(C(O)c2ccccc2F)cc1[N+](=O)[O-] |
126,438,955 | CC1(C)C[C@]1(C(=O)NC1(C(=O)O)CC1)c1cccs1 |
59,552,692 | CC(C)C(C(=O)N[C@@H](Cc1ccc(OCCO)cc1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1 |
124,436,759 | CCOc1ccc2ccccc2c1/C=N\n1cnc2sc3c(c2c1=O)CCCC3 |
88,761,873 | CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]12C |
124,865,711 | CCO[C@@H]1C[C@@H](NC(=O)NC[C@H]2CN(C)CCN2C)C12CCCC2 |
53,004,255 | O=C1C(=O)N(C2CCN(S(=O)(=O)c3ccccc3)CC2)CCN1Cc1ccc(F)cc1 |
59,506,988 | CC(=O)Nc1nc2ccc(Oc3cc(NC(=O)c4cccc(C(F)(F)F)c4Cl)ccc3C)nc2s1 |
132,603,116 | Cc1nc(-c2ccccn2)n(CCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C |
161,123,963 | CCCCCCC(O)c1cc(Cl)c(O)c(Cl)c1 |
92,898,242 | CCOc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(SC)cc4)C3)o2)cc1OCC |
87,635,996 | O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](OC(=O)C(F)(F)F)C1 |
167,108,012 | CCOC(=O)C1=C(CN2CC[C@@]3(F)C(=O)N(c4ccc(C(=O)OC)c(Cl)c4)C[C@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C |
168,282,665 | O=C(/C=C/c1cc(CNC(=O)c2cc(F)ccc2N2CCOCC2)ccc1O)NO |
164,869,717 | C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(F)c6)n5)c(Cl)c4F)ncnc3cc2OC)CC1 |
4,664,786 | CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)NC(C)(C)C |
155,593,269 | C#Cc1ccc(OCCCc2sc(N3CCCc4c3nnc(Nc3nc5ccccc5s3)c4C)nc2C(=O)O)c(F)c1 |
125,088,871 | Cc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 |
163,626,437 | CC(C)=CCC/C(C)=C/CCC(C)(C)C.CC(C)=CCCC(C)(C)C |
82,246,591 | O=C(O)c1cn(C2CC2)c2c(Cl)cccc2c1=O |
157,804,481 | Cn1nc(-c2cnc3c(n2)c(C(=O)N[C@H]2CC[C@@H](CC#N)C2)cn3COCC[Si](C)(C)C)c2ccc(F)cc21.Cn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2ccc(F)cc21.N#CC[C@@H]1CC[C@H](N)C1 |
71,937,199 | Cc1nc(CN(c2cccc(C#N)c2)S(C)(=O)=O)oc1C |
51,953,642 | COc1ccc(NC(=O)NC[C@@H](c2cccs2)N(C)C)cc1N1CCCCC1=O |
49,692,966 | Cc1ccc(C)c(C(=O)NCC2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1 |
70,774,260 | CN(C)C(=O)N1CCCn2nc(CNC(=O)c3ccc(Cl)s3)cc2C1 |
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