CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
53,637,698 | O=C(O)C(CCl)=NOCC=Cc1ccccc1 |
22,023,322 | Nc1ccc(-c2cncc([N+](=O)[O-])c2)c(O)c1 |
1,497,760 | NC(=O)NCCc1nc(-c2ccccc2)cs1 |
158,615,297 | O=S1(=O)Cc2cccc(C(F)(F)F)c2C1 |
144,018,208 | CCOC(=O)CCc1ccc(F)cc1[C@@H](CC)OCC(O)CN1CCC[C@H]1Cc1ccc(Cl)c(CC)c1 |
98,460,739 | O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 |
70,611,944 | CCCCNC(=O)Nc1onc(CC)c1C(=O)OCC |
122,181,709 | O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2)[C@H](O)[C@@H](O)[C@@H]1O |
142,160,946 | CCc1ccc(N)cc1CSc1c(C)cccc1C1=NCC(C)(C)CN1 |
159,223,139 | CC(C)CCC1CC(CCC(C)C)OC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)O1.CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC4C(CC5OC(=O)CC54)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCCC1(C)COC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)OC1.CCCCC1(CC)COC(C)(c2ccc([S+](c3ccc(O... |
70,661,537 | C1=NCCc2c1c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4c(c5ccccc53)C=NCC4)ccc1n2-c1nc(-c2ccccc2)cc(-c2ccccc2)n1 |
166,871,665 | COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)S(=O)(=O)C(C)C)n1 |
126,212,212 | CCOc1cc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 |
54,647,529 | CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H](CO)[C@H]1O2 |
19,010,866 | CCOC(=O)CCCc1cc(C(=O)c2cccc(OC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)c2)c2ccccn12 |
155,521,288 | Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CC(C#Cc4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cc4)C3)CC2)c2ccccc2)C(C)C)on1 |
141,330,663 | C=CCCCc1c(I)cc(I)cc1I |
67,401,290 | O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3ccc4c(c3)CS(=O)(=O)C4)CC2)s1)c1ccc(Cl)cc1 |
46,327,828 | Cc1ccc(NC(=O)c2nnc(SCC(=O)NCc3ccco3)s2)cc1 |
169,693,481 | CNc1ncc2c(Br)ccn2n1 |
19,436,627 | O=C(O)CCCCCCCCCCCCC(O)CO |
88,840,382 | CCN(Sc1ccccc1)C(=O)N(Sc1ccccc1)Sc1ccccc1 |
8,800,097 | CC(C)c1ccccc1NC(=O)c1cc(Cl)ccc1OCc1ccccc1 |
58,921,561 | OCc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)o1 |
138,470,739 | CC[C@H](C)C(NC(=O)C(CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O |
71,879,406 | C#Cc1cccc(N(C)S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1 |
143,328,822 | C=C(N)/N=C\C(=C/C)\C(N)=C\SCNc1ccc(OCC(C)CCCCCCC)c(C(F)(F)F)c1.CC |
87,740,131 | COc1ccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)/N=C/C(C)C)cc1 |
164,796,524 | CC(C)c1cc(-c2ccc(-c3ccc(C4CCC(C)(C)CC4)cc3)cc2)cc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c3c(ccc21)C(C)(C)C1=C3c2cc(-c3cc(-c4ccccc4)ccn3)ccc2C1(C)C.[Pt] |
57,470,933 | CC(C)OC(=S)S.[Ni] |
25,612,029 | Cc1ccccc1NC(=O)Cn1c(CN2CCC(C)CC2)nc2scc(-c3cccs3)c2c1=O |
147,228,470 | CCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(C4CC4)c(Br)c(OCC(F)F)c3n2)CC1 |
97,164,449 | Cc1ccnc(N(C)C[C@@H]2CCCNC2)n1 |
71,218,649 | CC1=C(CCC(C)(C)O)NC2C=CC(NC(=O)c3ccc(OCc4ccccn4)cc3)=CN12 |
88,209,516 | Cc1c(O)cc(O)cc1/C=C/CCCCCC(=O)O |
122,195,923 | CC1(C)CC[C@]2(C(=O)OCc3ccc(F)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
142,908,925 | CC(C)N(C)CC1C=C(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)nc2N1 |
42,675,171 | CCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)cc1)C(=O)NCC |
161,522,120 | CC(C)(C)Oc1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.Cc1cc(C)c([S+]2CCOCC2)c(C)c1.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)... |
20,538,825 | O=C(NC(Cl)C(F)(F)F)C(Cl)Cl |
118,370,336 | C=C[C@H](CCC(=O)NS(=O)(=O)C1CC1)NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(Nc1cc(C(F)(F)F)ccn1)C(C)C |
144,234,984 | CC(F)(F)F.CCN(C(=O)NCC1CCNCC1)C(c1cccc(Cl)c1F)[C@@]1(CC(C)(C)C)C(=O)Nc2cc(Cl)ccc21 |
25,651,650 | Cc1ccc([C@@H](OC(=O)CCNC(=O)c2ccccc2Cl)C(F)(F)F)o1 |
169,811,118 | CCc1cc(ON)c(C)cn1 |
166,492,144 | CC(C)c1ccccc1C1CN(CC2CCOc3ccccc32)CCN1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1 |
170,779,383 | c1ccc(-c2ccccc2-c2ccccc2-c2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)c2)cc1 |
19,988,040 | CCCCCCC1CCC(C2CC=C(CCc3ccc(C)cc3)CC2)CC1 |
156,403,845 | Cc1cccc(C2=C(c3ccc4ncc(N5CC[C@@H](N)C5)cc4c3)C=CC=CN2)n1 |
142,737,793 | COc1cc(C(O)C(CO)Oc2cc(/C=C/COC(C)=O)ccc2OC)ccc1O |
70,402,434 | Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(CCCCCCCCc1ccccc1OP(O)O)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C |
20,730,117 | CCO[Si](CCCN1COc2c(CCC[Si](C)(C)O[Si](C)(C)CCCc3cccc4c3OCN(CCC[Si](OCC)(OCC)OCC)C4)cccc2C1)(OCC)OCC |
57,949,045 | C#CCOC1CCC2(CC1)OCCO2 |
21,672,266 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
161,019,943 | O=C(NCC1CCCC(CNC(=O)Nc2cc(Br)cc(Br)c2)C1)Nc1cc(Br)cc(Br)c1.O=C(NCC1CCCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)C1)Nc1cc(Cl)cc(Cl)c1.O=C(Nc1cc(Cl)cc(Cl)c1)NC1CCCC(NC(=O)Nc2cc(Cl)cc(Cl)c2)C1.O=C(Nc1ccc(Br)cc1Br)NC1CCCC(NC(=O)Nc2ccc(Br)cc2Br)C1.O=C(Nc1cccc(NC(=O)N(c2ccccc2)c2ccccc2)c1)N(c1ccccc1)c1ccccc1 |
16,307,982 | O=C(CSc1nnc(Cc2cccs2)n1C1CC1)NCc1ccc(Cl)cc1Cl |
19,753,430 | CCCCCCC(=O)OCC(COC(=O)CCCCCC)OCOC |
67,219,184 | Nc1ncnc2c1c(C(=O)c1cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c1)cn2C1CCCC1 |
159,160,720 | C.C.C.CC1CC1.CC1CCC1.CC1CCC1.CCCC |
12,392,828 | O=C(Nc1ccccc1)c1ccccc1-c1ccccc1 |
57,479,960 | NCCO[P+](=O)OC(=O)[C@H](N)Cc1ccccc1 |
2,342,966 | COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(Cl)cc1)CC2 |
144,450,021 | CC.CC.CCCCCCC1CCC(c2ccc3c(OC(=O)C(C)CCC)ccc(/C=C\C(=O)C(C)CCC)c3c2)CC1 |
93,479,664 | Cc1sc(NC(=O)c2cccs2)c([C@H](c2ccccc2)N2CCN(C)CC2)c1C |
8,850,276 | CSc1ccc(C(=O)Nc2ccccc2N2CCN(C)CC2)cc1 |
157,174,026 | CC(C)[C@H]1NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](Cn2cccc2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](Cn2cccc2)NC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C... |
110,519,255 | CCc1n[nH]c(=S)n1/N=C\c1cc(Br)c(OC)c(OC)c1 |
101,429,517 | CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O |
45,360,679 | O=C1NC[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)N2C[C@@H](NCc3ccccc3)C[C@@H]12 |
4,052,630 | O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c1 |
100,038,224 | CC[C@H](Oc1ccccc1C)C(=O)N[C@H]1CC(C)(C)Oc2ccc(C)cc21 |
132,252,810 | CN1C(N)=N[C@](C)(c2cc(Nc3ncnc4cc(C#N)cnc34)ccc2F)CS1(O)O |
154,166,597 | CCCCN1CCSC1CC1SCCN1CCCC |
60,033,067 | CC(C)(C)OC(=O)N1C(CC/C=C(\F)CN2C(=O)c3ccccc3C2=O)COC1(C)C |
129,274,897 | CNc1cnc2nc(N3CCOCC3)n(Cc3ccccc3)c2c1 |
124,765,981 | CCC[C@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 |
92,614,174 | COc1ccc([C@@H](NC(=O)C2(c3cccc(C)c3)CCOCC2)C2CC2)cc1 |
155,592,246 | CCOC(=O)c1nc(N(C)c2cc(C3CC3)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F |
140,158,433 | COc1cc(NC(=O)c2ccccc2)c(OC)cc1/N=N/c1c(O)c(C(=O)Nc2cccc(N)c2)cc2ccccc12 |
68,369,254 | CCCCCc1ccc(CCc2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3F)cc2)c(F)c1F |
5,738,994 | N/C(=N/OC(=O)c1ccccc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 |
110,206,413 | CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3c[nH]c4ccc(C)cc34)C(=O)[C@@]12C |
169,918,643 | c1ccc(N(c2ccc(-c3cncc4sc5c6ccccc6ccc5c34)cc2)c2ccc3sc4ccccc4c3c2)cc1 |
71,002,782 | CCC(C)c1scc(C(=O)O)c1OC |
166,822,374 | O=C(C[C@H]1CC1(F)F)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3ncnn3CC3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1 |
164,567,723 | Cn1c(=O)n(CO)c2c(F)ccc(Br)c21 |
14,756,559 | NCC1CCCc2ccc(C(=O)O)cc21 |
170,609,807 | Clc1cc(NC2CCCC2)c2c(-c3cn[nH]c3)c[nH]c2c1Cl |
158,810,664 | O=[Co].[Ag+].[Mn+2].[O-2].[O-2] |
92,258,672 | CC(=O)Oc1ccc2c(c1)[C@@H](OC(C)=O)C[C@H]1[C@H]3CC[C@H](OC(C)=O)[C@]3(C)CC[C@@H]21 |
170,523,477 | CC(C)C1(Oc2cc([S+](c3ccccc3)c3ccccc3)ccc2F)CC2C3CCC(C3)C2C1 |
97,520,232 | CCOCc1ncn2c1CN(C(=O)c1ccc3c(c1)OCO3)CC2 |
122,419,223 | C#Cc1cc(C(=O)Nc2cc(C(C)(C)C)on2)ccc1C |
169,281,602 | O=C(O)c1ccc2nc(-c3ccc(CO)cc3)c(-c3ccc(CO)cc3)nc2c1 |
142,656,560 | CC[Si](C)(NC(C)S)C(C)(C)C |
126,330,921 | N#CC1=C(SCC(=O)Nc2ccc(Cl)cc2Cl)NC(=O)C[C@@H]1c1cccc(Br)c1 |
16,484,179 | O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1cc2ccccc2o1 |
154,502,299 | CC(C)C/N=C1\C=C/C(=N\CC(C)C)N1 |
141,796,710 | [H]/N=C1\NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C(CO)C[C@@H]3OC |
2,848,956 | CSc1nnc2c(n1)OC(c1ccccc1)Nc1ccccc1-2 |
59,338,054 | CCN(C)CCN(CC)C(=O)c1sc(-c2ccc(Oc3ccccc3)cc2)nc1C |
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