CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,010,233 | CCc1c(S)c(N)c(OC)c(N)c1S |
164,979,213 | O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OCC1O[C@@H](OC2=CCc3ccccc32)C(O)[C@@H](O)[C@@H]1O.Oc1c[nH]c2ccccc12 |
166,841,565 | CCn1c2ccc(-c3ccccc3)cc2c2cc(N(c3ccc(OC)cc3)c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3cc(N(c5ccc(OC)cc5)c5ccc6c(c5)c5cc(-c7ccccc7)ccc5n6CC)ccc3-4)ccc21 |
170,025,655 | CO[C@@H]1[C@H](C)[C@H](N=O)CO[C@@H]1O |
159,702,635 | [Al+3].[Ba+2].[Ca+2].[O-2].[O-2].[O-2] |
56,618,632 | N#CC(C(=O)Nc1ccc(Cl)cc1)=C1N=C(NN)c2ccccc21 |
89,805,559 | C#CCOC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1 |
166,825,850 | CC1CC/C(c2ccccc2)=N\C(c2ccccc2)=N/C1c1cccc(-c2cccc(Cl)c2)c1 |
136,047,750 | CC(=O)Nc1nc2ncc(C=C(C)c3ccc(C(=O)O)cc3)cc2c(=O)[nH]1 |
165,172,952 | [CH]C1(N)CCN(C(=O)OC([CH])([CH])[CH])CC1 |
170,104,670 | Cc1ccc(OCCCN2CCC(C)(C)CC2)nc1 |
69,045,758 | Nc1cccc2c(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)cccc12 |
146,535,878 | C[C@@H]1OCC2(CCN(c3ncc(Br)c4nccn34)CC2)[C@@H]1N[S+]([O-])C(C)(C)C |
10,986,503 | CCC/C(N)=C\C(=O)OCC |
167,328,900 | CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(C4C3CC3OC34)C21 |
10,664,411 | NCCCCN(Cc1ccc(Br)cc1)c1ccccn1 |
68,465,863 | CCNc1ccc(N2CC[C@H](N3CCC[C@@H]3C)C2)cc1 |
141,591,353 | C=C(C(N)=O)C1=[In]N(C#N)C=C1OCC(O)CO |
9,930,478 | CCOc1c(-c2ccncc2/C=C/C(C)=C/C(=O)O)cc(C(C)C)cc1C(C)C |
67,775,745 | CCOC(=O)c1cnn(C)c1C(=O)N(c1ccnc(F)c1)c1ccn2ncnc2c1 |
53,231,146 | CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(O)cc2)cc1 |
169,101,580 | Cc1ccc2sc(Nc3nnc4c(c3C)CCCN4c3ccc(-c4cnn(CC56CC7(C)CC(C)(C5)CC(OCC[N+]5(Cc8ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN9C(=O)C=CC9=O)C(C)C)cc8)CCCC5)(C7)C6)c4C)c(C(=O)[O-])n3)nc2c1 |
88,985,773 | CCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)NC1CC1)NC(=O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(C)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H]1O)c1ccc(O)c-2c1 |
49,669,130 | COc1ccccc1C(=O)Nc1ccc(Cn2cnc(C(=O)Nc3ccccc3)c2)cc1 |
118,432,296 | C#CCNNc1nc(Cl)nc(NNCCC)n1 |
8,673,652 | CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)CSc2ccccc21 |
159,757,998 | CN(C1CCN(c2ccc(-n3cccnc3=O)cn2)C1=O)S(C)(=O)=O.CN(C1CCN(c2ccc(N3CCCCC3=O)cn2)C1=O)S(C)(=O)=O.CN(C1CCN(c2ccc(N3CCCCCC3=O)cn2)C1=O)S(C)(=O)=O.CN(C1CCN(c2ccc(N3CCCNC3=O)cn2)C1=O)S(C)(=O)=O.CN(C1CCN(c2ncc(-n3cccnc3=O)cn2)C1=O)S(C)(=O)=O.CN(C1CCN(c2ncc(-n3ccncc3=O)cn2)C1=O)S(C)(=O)=O.CN(C1CCN(c2ncc(N3CCCCC3=O)cn2)C1=O)S(C)(... |
153,770,645 | CC(C)(C)c1ccc(OC(COS(=O)O)c2ccccc2)cc1 |
170,571,078 | CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C)cc(OCCCN(C)C(=O)C(N)Cc3ccccc3)c21.NC=O |
42,373,613 | COc1ccc(N2C(S)=C(C#N)C(=O)N[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 |
135,297,446 | CCC1CC(C)(C)[C@@](C)(c2ccnc(-n3cnnc3)n2)c2nnc(-c3c(F)cccc3F)cc21 |
95,257,203 | COc1ccnc(NC[C@H](O)c2ccccc2C(F)(F)F)n1 |
86,742,426 | [H]/N=C(\CS)N1CC[C@@H](OC(N)=O)C1 |
68,235,439 | CC(C)C(C(C)O[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)OCc3ccccc3)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)N(C)C |
55,267,343 | N#CCc1ccnc(F)c1 |
131,968,192 | COc1ccc2nc(NC3CCCCC3)sc2c1Br |
66,805,253 | CC(C)(C)CC1CCCN(Cc2ccncn2)C1 |
69,432,523 | O=C(O[C@@H]1CCC[C@@H](N2C(=O)c3ccccc3C2=O)C1)c1ccc([N+](=O)[O-])cc1 |
144,763,650 | C=CB1OB(C=C)OB(CC)O1 |
122,495,770 | CC(C)(C)SC(=O)NC1/C=C\C(NC(=O)C(C)(C)C)CCCC1 |
99,769,940 | Oc1cc(F)cc(C(F)(F)F)c1I |
57,461,265 | COc1ccc2c(Sc3ccccc3CCN)c[nH]c2c1 |
145,312,905 | CC.COc1ccc(C(=O)OCCBr)cc1 |
118,079,905 | CC(=O)N1c2ccc(Br)cc2NCC1CF |
163,525,636 | CC(C)N1CCC(C(=O)N2CCC(N(C)C)C2)CC1 |
87,633,003 | CCCCCCCCCCCCN.CCC[NH2+][O-] |
95,772,298 | Cc1ccc(NC(=O)Nc2ccc(N3CCC[C@H](C(N)=O)C3)nc2)cc1 |
90,036,167 | Cc1c2n(c3c(-c4ccc(Cl)cc4)cc(F)cc13)CCNC2=O |
21,501,692 | CCCCCCS(=O)(=O)c1nnc(N2C(=O)N(C)CCC2OC)s1 |
122,169,126 | Cc1nn(C)c(F)c1CNCc1cc(C(F)(F)F)nn1C |
142,083,624 | CCN(C)CCOC.COC |
166,548,259 | [B]C([B])([B])n1c(=O)nc(N2CCCc3c2ccnc3C#CC2(C(F)(F)F)CC2)c2c(F)cccc21 |
19,597,596 | CN1CC=Cc2sc(C34CCCN3CCC4)cc21 |
100,730,680 | CN1[C@H](O)O[C@@H]2CS(=O)(=O)C[C@@H]21 |
124,587,992 | CC[C@@H](Oc1ccccc1F)C(=O)N1CCC[C@@H](NC)C1 |
93,046,309 | C[C@@H]1Cc2cccc3c(=O)c(C(=O)N4CCOCC4)cn1c23 |
153,281,343 | c1ccc(C/C2=N\CC[n+]3ccn(c3)CC[n+]3ccn(c3)CCn3cc[n+](c3)C2)cc1 |
161,927,243 | CC(F)(F)C1CCC(=NOc2nc3oc(=O)cc(CCCC4CC4)c3c(=O)[nH]2)CC1.CC(F)(F)C1CCC(=NOc2nc3oc(=O)cc(CCCCC4CC4)c3c(=O)[nH]2)CC1.CC1(F)CCC(=NOc2nc3oc(=O)cc(CCC4CCCCC4)c3c(=O)[nH]2)CC1.CC1(F)CCC(=NOc2nc3oc(=O)cc(CCCCC4CC4)c3c(=O)[nH]2)CC1.CCCOCCCc1cc(=O)oc2nc(ON=C3CCOCC3)[nH]c(=O)c12.CCOC(=O)N1C2CCC1CC(=NOc1nc3oc(=O)cc(CCCCC4CC4)c3c(... |
160,205,386 | CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6cn7cccnc7n6)cc5)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21.CC1(C)c2ccccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccc(-c5ccc(-c6cn7cccnc7n6)cc5)cc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2ccccc2-c2cc3c(-c4ccccc4)c4ccc(-c5ccc(-c6cn7cccnc7n6)cc5)cc4c(-c4ccccc4)c3cc21 |
166,775,133 | COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)c(F)cn4c3C[C@H]3CN(C(=O)OC(C)(C)C)CCO3)c(I)c2)cc1 |
155,306,518 | C=C/C(=C/C=C/CC)N1/C(=C(\C)C(=C)NCc2cccc(N)c2F)CCC1C1NCCN1C |
138,747,100 | Cc1c(N2c3ccccc3N[C@H]2C)cccc1N1c2ccccc2N[C@@H]1C |
67,770,672 | O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)cc2)OCN1C1COC(c2c(F)cccc2F)=N1 |
90,300,144 | FC(F)(F)Cc1cc(CCOC2CCCCO2)cs1 |
11,107,248 | CC(C)C(=O)Nc1c(Cl)ncnc1Cl |
16,374,101 | CC(=O)N1CCc2cc(S(=O)(=O)NCC(C)C)ccc21 |
164,564,443 | N#Cc1ccc(CNc2cc(Cl)c(C#N)cn2)cc1 |
53,789,169 | CC(=O)O[Si](OC(C)=O)(OC(C)=O)C(CN)(CCO)CCO |
143,391,756 | [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2cnc(C(=O)OC)cn2)cc(OC(C)C)c1 |
96,095,483 | COC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 |
70,635,960 | Cc1nnc(SCC2(C(=O)O)CS[C@@H]3C(N(C(=O)CNC(=O)n4c(=O)[nH]c5ccccc54)c4cccs4)C(=O)N3C2)s1 |
117,843,926 | Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@H]3CC[C@H]2S3(O)O)c1 |
124,943,924 | Cc1cnc([C@H]2CCN(C(=O)CCN3CCc4ccccc43)C2)[nH]1 |
162,690,129 | N#Cc1ccccc1-c1cn2nc(Cc3ccccc3F)cc2c(N)n1 |
56,764,829 | O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1 |
58,510,139 | Cc1cc(-c2cn(C)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccccc1 |
87,840,773 | O=[P+](OP(=O)(O)c1ccccc1)c1ccccc1 |
735,778 | O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1Cl |
46,336,430 | COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3ccsc3n2)cc1 |
89,485,893 | NC(=O)c1c(Br)c(Cl)n2c1CNCC2 |
140,149,295 | CCCCCCc1sccc1-c1ccc(-c2ccc(-c3ccc(S(F)(F)(F)(F)F)cc3)s2)s1 |
16,415,027 | CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3Cl)CN2)cc1 |
68,125,819 | CC1CC(O)CCC1COC(=O)CCCCC(=O)OCC1CCC(O)CC1C |
139,344,874 | NC(=O)C1(C2CCCN(c3ccnc(-c4cnc5ccc(Cl)cn45)n3)C2)CC1 |
70,295,619 | CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O |
126,158,352 | COC(=O)c1ccc2c(c1C)N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@@H]21 |
126,425,721 | O=C(Cn1nccc1[C@H]1CCCNC1)N1CCCCCCC1 |
143,073,647 | CCNC1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)C1 |
124,864,245 | C[C@H]1C[C@H](c2cccnc2)N(c2nnc(-c3ccccn3)s2)C1 |
87,932,622 | CCO/N=C(/C(=O)O)c1csc(NC(C)=O)n1 |
1,489,366 | O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1 |
46,383,111 | Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2nc(N3CCCC3)sc2c1=O |
67,114,768 | CCN(CC)CCOc1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1OC |
23,589,459 | CC(C)CC(OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1 |
125,552,266 | C=CCc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)cc(OCC)c1OCc1ccc(C(=O)O)cc1 |
57,003,598 | O=C(Nc1ccccc1)Nc1ccccc1OC(=O)CCCCCCC1=CC(O)CC1=O |
169,900,013 | c1ccc2c(c1)oc1oc3cc(-c4cc(C5CCCCC5)ncn4)ccc3c12 |
110,076,194 | COc1cccc(-c2cc(C(=O)N3[C@H]4CCCC[C@H]5N[C@H](Cc6ccccc6)[C@@H]3C[C@@]45C)[nH]n2)c1 |
95,819,134 | CC(=O)Nc1cccc(-c2nccnc2[C@H]2CCCN(CCOc3ccccc3)C2)c1 |
124,236,886 | O=c1c(=O)n2c(nn1Cc1ccccn1)[C@@]1(CCN(Cc3cccnc3)C1)CC2 |
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