CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
89,161,600 | IC1=CC2=CC=C(c3ccc4c(ccc5ccccc54)c3)CC2CC1 |
67,579,810 | C=CCc1cc(C(=O)CCC(=O)OCC)ccc1C#CC1C(O)C2CCN1CC2 |
170,409,778 | CNC(C)Nc1nccc([C@@H]2CCCCC(O)C2)c1I |
12,550,981 | COC(OC)C(=O)Cl |
58,013,928 | CC1(F)C(n2ccc(N)nc2=O)OC(CO)(N=[N+]=[N-])C1O |
135,391,021 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.[Ga+3] |
156,500,010 | CCCc1ccc(COc2cc(OCc3ccc(OC)cc3)cc(OCC3CCCCO3)n2)cc1 |
89,085,259 | CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccc(N)c3)C2)N=C1N |
117,681,084 | CCCC(C)CCCc1ccc(C2=CCC(C)CC2)c(F)c1F |
155,051,002 | C=CC(=O)N1C[C@H](C)N(c2nc(OCC3CCN(C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc23)C[C@H]1C |
135,555,681 | O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1ccc(Br)cc1F |
110,156,164 | Cc1cccnc1C(=O)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 |
92,244,135 | CC(=O)N[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O |
124,717,172 | O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C(=O)N1c1ccccc1 |
7,171,661 | CC[C@H]1CCCCN1Cc1c(O)ccc2c(=O)c(-c3cccc(Cl)c3)c(C(F)(F)F)oc12 |
139,991,367 | O=C(CNC(=O)c1ccc(F)c(F)c1)NCC1CCN(Cc2ccc(Cl)cc2)C1 |
44,409,840 | CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CN3CCc4ccccc43)cc2)cc1 |
159,177,741 | C.C.C.C.C=CCOC(=O)C(=O)C#COO |
156,878,764 | CC1(C)CC(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cccc3n2-c2ccc(F)cc2)CCO1 |
167,563,972 | CCCCCCOC(=O)CC(CC(C)(C)C(=O)CC(CC)C(=O)OCCCCCC)C(=O)C(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCNCCN)C(=O)NCCCC)C(=O)NCCNCCN.CCCCNC(=O)C(CC(=O)NCCNCCN)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCC1CCC(CCCC)CC1)CC(C)(C)C(=O)CC(CC)C(=O)NCC1CCC(CCCC)CC1)C(=O)NCCNCCN.CCCCNC(=O)C(CC(=O)NCCNCCN)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)OCC1CCC... |
129,220,328 | Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)[C@@H]4CCOC4)C3)sc3nccc1c23 |
57,976,493 | N#Cc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)CCc3cccc(Cl)c3)[nH]c2Cl)cc1F |
169,315,556 | CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1CCCc3nc(Cl)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N1C2 |
63,962,120 | CCCCCCNCc1cnn(CC)c1 |
22,422,093 | CCCCNC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1 |
97,030,641 | C[C@@H](Cc1ccoc1)NS(C)(=O)=O |
20,692,057 | CCCC(C)(CO)CC=O |
89,982,207 | CC[C@@H](OC(C)=O)[C@@H](C)[C@@H]1O[C@](OP(OC)OC)(C(=O)OC)C[C@@H](C)[C@H]1C |
160,713,855 | C=Cc1c(NCc2ccco2)cc(Cl)nc1C(=O)O.COC(=O)c1nc(Cl)cc(NCc2ccco2)c1Br |
170,449,755 | Cc1cc(=O)n([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)[nH]1 |
23,450,129 | CC(C)(C)OC(=O)N1CCCCC1CNC(=O)c1ccccc1 |
156,457,469 | CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1 |
92,872,606 | O=C(NC1CCCCCC1)c1cccc([C@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1 |
44,026,393 | COc1ccccc1-c1ccc(N2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)nn1 |
13,888,122 | O=C(OC[C@H]1OC(O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 |
158,568,214 | CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
69,178,938 | O=C(CCCC1(Cc2ccc(N3CCOCC3)nc2)CCNCC1)c1ncco1 |
27,036,335 | Cc1nn(-c2ccccc2)c2nc(-c3ccc(N(C)C)cc3)c3c(c12)CCCC3=O |
162,392,855 | CC(=O)OC1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](CC(=O)O)[C@H]1OC(C)=O |
169,664,081 | CN1CC[C@@H](O)[C@](CCc2cccc(C(F)(F)F)c2)(N(C)C)C1 |
68,881,273 | COc1cccc(C(=O)[C@H]2CN(CC(O)CO)C[C@H](C(=O)c3cccc(OC)c3)C2c2cccc(F)c2C)c1 |
87,026,027 | O=C(Nc1ccc(OC(F)F)c(F)c1)c1ccc(Cn2cccn2)cc1 |
90,677,634 | O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=N/O)CS[C@H]12 |
92,438,855 | COc1ccc(CN2CCC[C@@H]3CN(C(=O)CC(C)C)C[C@@H]32)c(C)c1C |
157,575,575 | BrCc1ccc(CBr)c2c1OCCOCCOCCOCCO2.C/C=C/c1ccc(/C=C/c2ccc(C)c3c2OCCOCCOCCOCCO3)c(OCCCC)c1OCCCC.C/C=C/c1ccc(/C=C/c2ccc(C)c3c2OCCOCCOCCOCCO3)cc1[Si](C)(C)CCCCCCCC.CCCCCCCC[Si](C)(C)c1cc(CBr)ccc1CBr.CCCCOc1c(CBr)ccc(CBr)c1OCCCC |
147,810,292 | N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4[IH]c4ccccc4-5)ccc32)cc1 |
155,633,119 | CC(C)(C)OC(=O)N(CC1(CNCc2ccccc2F)CC1)[C@H]1CC1c1ccccc1 |
100,055,922 | CCc1ccc(N([C@@H](C)C(=O)N[C@@H](CC)c2ccc(OC)cc2)S(C)(=O)=O)cc1 |
22,402,724 | CCCC[S+]1CCCC1c1ccc(OC)cc1.F[Sb-](F)(F)(F)(F)F |
71,145,155 | O=[N+]([O-])c1ccc2c(c1)nc1c3c(cccc32)Sc2ccccc2-1 |
147,524,126 | CC(C)(C)OC(=O)CC1(C(=O)Nc2ccc(Oc3cccc4c3C(C)(C)CO4)nc2)CC1 |
89,058,622 | CC1=CCC=C(N)C(Cl)=C1 |
97,422,615 | O=C(C1CC(F)(F)C1)N1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1 |
59,770,748 | C=C(C(=O)OC1CCC(C2CCC(OCOc3ccc(OCOc4cc(-c5c(OCOc6ccc(OCOC7CCC(C8CCC(OC(=O)C(=C)C(F)(F)F)CC8)CC7)cc6)ccc6cc(C)ccc56)c5ccc(C)cc5c4)cc3)CC2)CC1)C(F)(F)F |
53,165,202 | COCCNC(=O)N1CCCn2nc(-c3ccncc3)cc2C1 |
170,718,022 | CC(C)(C)OC(=O)N[C@H](C=O)C1CCC(F)(F)CC1 |
1,238,994 | O=C1C[C@@H](N2CCCCCCC2)C(=O)N1c1ccc(Br)cc1Br |
16,441,225 | Cc1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c1 |
155,394,560 | CC(C(I)C(C)(C)CCC(C)C(C)(I)[C@@H](C)C(F)(F)F)C(F)(F)F |
130,993,860 | COC(=O)[C@@H]1C[C@@H](F)CN1C(C)C |
6,140,087 | O=C(COc1ccc(Cl)cc1)N/N=C\c1ccc(/C=N\NC(=O)COc2ccc(Cl)cc2)cc1 |
67,390,229 | O=C(O)NCC1CCN(S(=O)(=O)c2c[nH]c(=O)c3ccc(Br)cc23)CC1 |
124,874,079 | CC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)N(C)C)C2)c(=O)c1 |
146,645,189 | Cc1nc(Nc2cc3ncccc3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1 |
1,040,304 | CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)s1 |
75,447,892 | CN1CCCC12CCN(C(=O)c1ccccc1C(=O)c1ccccc1)CC2 |
118,725,814 | COc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)c(CCC(=O)O)c23)cc1 |
71,008,362 | CC(O)(Cn1c2c(c3nc(CF)ccc31)C1CCCCN1CC2)c1ccc(F)cc1 |
71,299,336 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 |
70,721,650 | COc1cccc(CN2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)c1 |
160,507,889 | CC(C)(C)c1cn(-c2cc(-n3cc(C(C)(C)C)c4ccccc43)cc([Si](C)(C)C)c2)c2ccccc12.CC(C)(C)c1cn(-c2cc(-n3cc(C(C)(C)C)c4ccccc43)cc([Si](c3ccccc3)(c3ccccc3)c3cc(-n4cc(C(C)(C)C)c5ccccc54)cc(-n4cc(C(C)(C)C)c5ccccc54)c3)c2)c2ccccc12.CC(C)(C)c1cn(-c2cc(-n3cc(C(C)(C)C)c4ccccc43)cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2ccccc12.CC(C)(C)c1... |
132,217,125 | C=C1C=CC(=O)N1CCC(=O)N1CC[C@@H](C)C1 |
139,861,445 | C/C=C/CCc1ccc2c(F)c(C3CCC(CCCCC)CC3)ccc2c1 |
126,091,321 | COc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccccc1C#N |
53,165,583 | CC1CCN(C(=O)C2CCN(c3cncnc3N(C)C)CC2)CC1 |
157,828,340 | CCOC(=O)C(C(C)=O)c1ccc(C)cc1Cl.CCOC(=O)Cc1ccc(C)cc1Cl.Cc1ccc(-c2c(C)[nH][nH]c2=O)c(Cl)c1.Cc1ccc(-c2c(OCC(=O)Nc3ccc(C#CC(C)(C)C(=O)O)cc3Cl)n[nH]c2C)c(Cl)c1 |
139,987,067 | Cc1ccc2c(c1)C1C(=O)OC(=O)C1C(CF)C2C1CC(=O)OC1=O |
126,716,701 | CNc1n[nH]c2cc(OC(C)C3CCN(C4COC4)CC3)cc(C)c12 |
166,464,131 | Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1SNc1ccc(-c2ccccc2C(F)(F)F)c(Cl)c1 |
70,477,632 | O=C(O)CCCC(=O)N1C(c2ccccc2O)SC[C@H]1OC(=O)O |
49,838,815 | Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1cc(Br)cc(Br)c1 |
155,320,922 | O=C1c2cccnc2SC(c2ccc(Br)cc2)N1c1ccccc1 |
155,102,543 | CN(C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])c(NC3CC(CF)(CF)C3)n2)cc1 |
129,040,325 | c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4cc5cc6ccccc6cn5n4)n3)ccc2c1 |
118,676,428 | O=S(=O)(O)OCCOCC(F)(F)F |
141,034,610 | Clc1ccccc1C=C1C=CC=N1 |
126,061,723 | CCOc1ccc(/C=N\NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 |
20,719,855 | Cc1csc(NC(=O)c2nc3ccccc3[nH]2)n1 |
118,878,902 | COC(=O)c1cccc([C@H]2CC(OC(C)=O)CN2C(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1 |
54,138,657 | CC(=Cc1ccccc1)c1ccccc1C(C)=Cc1ccccc1 |
17,793,954 | C=Cc1cc(CN(C)Cc2ccc(C(C)(C)C)cc2)ccc1C(=O)OCC |
143,195,741 | CN1COC2=C1C=CC=C=C2 |
139,608,547 | O=C1c2ccccc2C(=O)N1c1cccc2[nH]c3cc4c(=O)c5ccccc5[nH]c4cc3c(=O)c12 |
167,087,644 | c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6c5ccc5ccc7c8ccccc8ccc7c56)cc4)n3)c2)cc1 |
70,341,455 | CCCCOC(=O)NC(N)C1CCCCC1 |
118,290,877 | COCC1(CO)CCN(CC2(C(=O)OC)CCC2)CC1 |
132,210,576 | COc1cc(CCC(C)NCc2cccc3cc(C)ccc23)ccc1O |
69,888,888 | Cc1cccc(-c2[nH]c(C(C)C)nc2-c2ccc3nonc3c2)n1 |
69,033,270 | COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4[N+](=O)[O-])n3)cc1)CC2 |
164,566,219 | COc1nc(-c2cccc(Br)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1 |
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