CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,003,526 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](O)CC |
50,966,002 | Cn1ccn2ncc(C(=O)NCCCc3nc4ccc(F)cc4[nH]3)c12 |
98,359,799 | c1cc(CN2CCCCC2)cc(-c2noc([C@@H]3C[C@@H]4CC[C@@H]3O4)n2)c1 |
67,686,670 | CN(C)c1ccc(C(=O)N/N=C\c2cc(/C=N\NC(=O)c3ccc(N(C)C)cc3)cc(NCc3ccccc3)c2)cc1 |
130,468,371 | CC(CCO)Oc1ccc(-c2nc3ccc(C(=O)C(C)(C)C)cc3[nH]2)cc1 |
155,048,601 | CC(C)CO[C@@H]1CC(n2cc(C#CCN)c3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
170,718,596 | CCc1cc(-c2ccccc2)[n+](Cc2ccccc2)cc1OC |
159,533,869 | Nc1c(F)cccc1F.O=C(Cc1c(F)cccc1F)c1cc(Br)cs1.O=C(O)c1cc(Br)cs1.O=Cc1cc(Br)cs1 |
19,088,380 | C=Cc1ccc(O)c(CCC)c1.C=Cc1cccc(O)c1 |
166,844,058 | CC(C)(F)CN1CCc2sc3ccccc3c2C1C1C=CC(OCCN2CC(CF)C2)=CC1 |
139,348,597 | CN1CCN(Cc2cccc(C(N)=O)c2)CC1.O=C(O)C1COc2ccc(OCc3ccccc3)cc2O1 |
30,263,853 | O=C(NC(C1CC1)C1CC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 |
140,573,623 | FC(F)(F)COC1NC(NCC2CCCCN2)NC(NC2CCCC(Cl)C2)N1 |
122,639,860 | Cc1ccc(-c2nn3c(c2C(N)=O)C(c2ccc4ncsc4c2)N(C(N)=O)CC3)cc1Cl |
25,010,060 | COC1CCN(c2ccc3cc(C(=O)N[C@H](C)c4cc(C)c(NS(C)(=O)=O)cc4F)ccc3n2)CC1 |
40,647,364 | CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1 |
166,789,371 | CC1C[C@H](NC(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CCN1 |
58,373,195 | CC1(C)OB(O)c2cc(CC(=O)c3cccc(CO)c3)ccc21 |
117,795,698 | CC1(C)c2cc(-c3ccc(-c4ccccc4)cc3)ccc2-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc21 |
157,320,343 | C#Cc1nc(N)c2ncn(CC(C)(C)C)c2n1.C#Cc1nc(N)c2ncn([C@@H](C)C(C)(C)C)c2n1.C#Cc1nc(N)c2ncn([C@H](C)C(C)(C)C)c2n1.CC(C)(C)Cn1cnc2c(N)nc(C3CC3)nc21.C[C@@H](n1cnc2c(N)nc(C3CC3)nc21)C(C)(C)C.C[C@@H](n1cnc2c(N)nc(N3CCOCC3)nc21)C(C)(C)C.C[C@H](n1cnc2c(N)nc(C3CC3)nc21)C(C)(C)C.C[C@H](n1cnc2c(N)nc(N3CCOCC3)nc21)C(C)(C)C.Cc1nc(N)c2n... |
89,066,867 | CC1(CI)C=CC(c2nc(NCCNC3=CC=C(N)CN3)c3ccccc3n2)=C(CI)C1 |
51,092,777 | CCN1CCC(CNC(=O)c2cc(C)nc3onc(C)c23)CC1 |
86,664,757 | CSc1nc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)cc(C(F)(F)F)n1 |
44,189,836 | CC1(C)OCC(OS(C)(=O)=O)CO1 |
157,251,360 | Cc1ccnc2cc(C(=O)NC[C@@H](N)C(=O)Oc3ccccc3)sc12.Cc1ccnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)Oc3ccccc3)sc12.Cc1ccnc2cc(C(=O)O)sc12 |
25,459,004 | COc1cccc(CN(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1 |
160,122,862 | Cc1ccc([C@](C)(N)c2cnc(N3CCN(c4ncnn5cc(-c6cnn(CCO)c6)cc45)CC3)nc2)cc1 |
145,425,173 | [H]/N=C1\Sc2c(NCc3ccc(C(=O)N(C)CCC)cc3)ncnc2\C1=C(C)\C(C)=N\[H] |
153,591,964 | CC1CC2(CNC2)C1.CCC.O=C1CO[C@H]2CCN(O)C[C@H]2N1 |
156,762,325 | CCOc1nc(Cl)nc2nc(Br)n(Cc3ccc(OC)cc3)c12 |
89,800,350 | CC(=O)Nc1nc(CCc2ccc(C)s2)cs1 |
157,758,921 | CCC(=O)N1CCC(C(=O)Cc2ccc(-n3nc(C)cc3C)cc2)CC1.CCc1ccc(OC)c(NC(=O)C2CCN(C(C)=O)CC2)c1.CCc1cccc(NC(=O)C2CCN(C(C)=O)CC2)c1.O=C(Cc1ccc(F)cc1)C1CCN(C(=O)c2ccco2)CC1.O=C(Cc1ccc(I)cc1)C1CCN(C(=O)c2ccco2)CC1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 |
153,285,200 | [Pt+2].[c-]1c(-c2ccccn2)cc(-c2ccc(-c3ccccc3)cc2)cc1-n1c2[c-]c(-c3nc4ccccc4o3)ccc2c2ccccc21 |
88,362,368 | O=C(NCCCOc1c(Cl)cc(OC/C=C(/F)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1 |
156,414,968 | CC(C)(C)OC(=O)N1CCN2C(=O)C(CCCc3cccn4ncnc34)OCC2C1 |
53,561,515 | Cc1cccc(OC(F)F)c1NC(=O)CCc1c(C)noc1Cl |
1,779,744 | [H]/N=C1C(=C\c2ccc(OCCCOc3ccc(OC)cc3)cc2)\C(=O)N=C2SC=C(c3ccc(F)cc3)N2\1 |
159,437,833 | CC(C)(C)C1=C(C(C)(C)C)N(c2cc(-c3ccccc3)cc(C(C)(C)C)c2)[CH]N1c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C(C)(C)C)c1.CC(C)(C)C1=C(C(C)(C)C)N(c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)[CH]N1c1ccc(-c2ccccc2)cc1.CC(C)(C)C1=C(C(C)(C)C)N(c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)... |
24,869,841 | CC(=O)NC1C(=O)N(CC2CCCCC2)C2=C1CCCC2 |
98,611,701 | COc1ccc(N2C(=S)N[C@@H]3c4cc(Cl)ccc4O[C@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1 |
170,666,681 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC=C(c3ccc(-c4cnnc(-c5ccccc5O)c4)cc3)CC2)C(C)(C)C)cc1 |
57,245,889 | COc1cccc2c(-c3cccs3)cccc12 |
169,560,229 | C=C(CN1C[C@H](F)C[C@H]1C(=O)OC)C(C)Cl |
136,640,804 | CC(C)Oc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)cc1 |
126,151,576 | COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)c2C)cc1 |
100,744,733 | CC[C@@H](NC(=S)Nc1ccc(Cl)cc1)c1ccccc1C |
154,220,136 | O=C(NO)c1ccc2cccc(C(=O)NO)c2c1 |
166,628,198 | CCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1 |
76,328,809 | CCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(OC)cc1 |
100,158,216 | Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 |
95,144,310 | O=C(C1CC1)N1CCC[C@@H](Cn2cnc3sc4c(c3c2=O)CCNC4)C1 |
145,805,803 | COC(=O)Nc1ccc(OC(=O)Nc2ccccc2C)cc1 |
21,652,562 | CC1=C(OC(=O)NC2CC2)C(c2cccc([N+](=O)[O-])c2)C(OC(=O)OCCN2C(=O)c3ccccc3C2=O)=C(C)N1 |
60,703,771 | OCCSCc1ccc(I)cc1 |
146,545,016 | CCN1C/C=C/[C@H](OC(=O)N(C)C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)C1(C)C |
49,864,072 | COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)c(OC)c1OC |
156,043,093 | c1ccc(C2NC(c3ccc4c(c3)oc3ccccc34)NC(c3cccc4c3oc3cc(-c5cccc6oc7ccccc7c56)ccc34)N2)cc1 |
168,245,995 | CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)C(c2ccccc2C(F)(F)F)C1 |
125,086,938 | Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1 |
89,215,107 | C=CCC(C)(N)/C(C)=C\Cc1ccco1 |
93,118,079 | CC(C)c1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 |
100,448,175 | Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 |
157,498,482 | COc1cc2c(c([N+](=O)[O-])c1)C(=O)CC2 |
40,474,007 | CCCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(N(CC)CC)ccc32)cc1 |
24,810,858 | OC/C=C(\c1ccc(-c2ccco2)cc1)c1ccsc1 |
126,290,424 | CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC#N |
20,974,687 | Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc32)c(C)c1 |
67,327,022 | CC(=O)OCOC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1 |
156,866,465 | C=C/C=C\C.C=CC(Cc1cc(C)cc(C)c1)NNC.CC.CC.CCCCCCCCCCCCCCCC |
92,496,485 | Cn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCN4CCCCC4)C3)ccc21 |
162,042,176 | CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](N2CCC[C@@H](Nc3cc(Cl)cc(C(F)(F)F)c3)C2=O)C1.CC[C@H]1CCC(O)N1c1cc(C)cc(Cl)c1.O=C=O |
126,029,476 | CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 |
160,596,023 | CCSC1OC(COCc2ccccc2)C(C)C(C)C1C.CCSC1OC(COCc2ccccc2)C(O)C(C)C1C |
143,185,056 | C=C1C(C#N)=CN(c2ccc(C)c(C)c2)C1C.C=CC.COC |
169,777,008 | CC(C)(C)C(NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCN(C(=O)CC(=O)NCCCCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1 |
167,580,046 | CC1(C)CCc2ccccc2N1C(=O)CCCOc1ccccc1 |
156,392,442 | CCCn1c(=O)n([C@@H]2O[C@H](C(O)CC)[C@H](F)[C@H]2O)c2nc(N)nc(OC)c21 |
170,533,663 | CS(=O)(=O)c1nc(Nc2ccccc2)cc(N2CCNCC2)n1 |
70,906,647 | CC(=O)OC1C(C)CC(CSC(CC(=O)O)C(=O)O)CC1C |
98,723,389 | CN1CCN(CCCNC(=O)Nc2nnc(-c3ccccn3)s2)[C@@H](c2ccccc2)C1 |
69,913,807 | COCN1c2cc(CN3CCCC(CN4C(=O)c5ccccc5C4O)C3)ccc2Sc2nccnc21 |
100,804,792 | CCc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)OC)CC1=O |
59,922,347 | CCOC(=O)CCC(NC(=O)c1sc(CCCO)cc1C)C(=O)OCC |
153,963,051 | Clc1ccc(C2CC=CCC2)cc1 |
86,304,990 | C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OC)cc4C)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1 |
164,881,355 | COc1ncnc(C2CC2)c1-c1ncc2c(n1)c(Cc1cc(F)c(-c3nc(C(F)(F)F)cn3C)c(F)c1)nn2COCC[Si](C)(C)C |
160,457,491 | CC(C)Cc1cccc(-c2cccc(-c3ccccn3)c2)c1.CC(C)c1ccc(-c2cccc(-c3ccccc3)c2)nc1.Cc1cc(C)cc(-c2cccc(-c3ccccn3)c2)c1.[Ir].[Ir].[Ir] |
37,667,110 | O=C(/C=C/c1ccc(Cl)cc1)NCc1ccccc1CN1CCCC1 |
118,788,248 | Cc1nonc1CN1CCN(C(=O)c2cnc3ccccn3c2=O)CC1 |
17,770,738 | O=c1c2cc([N+](=O)[O-])ccc2cnn1CCCN1CCNCC1c1cccc2ccccc12 |
169,827,679 | CC(C)(C)C(F)(F)OCC1C2CC3C1OS(=O)(=O)C3C2 |
5,387,980 | C(=C/c1cc(CCc2nc3ccccc3[nH]2)[nH]n1)\c1ccccc1 |
45,274,097 | COc1ccc(CCN(Cc2ccc3c(c2)OCO3)Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1 |
143,887,191 | CC(c1ccc(-c2ccc(N)nc2)cc1)N1CCC(CCC(N)=O)OC1=O.c1ccccc1 |
26,219,539 | COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 |
11,396,236 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(C)C(=O)CN)cc3)c(F)c2)C(=O)O1 |
99,928,110 | CSc1ccccc1CN1CCOC[C@H]1CO |
89,394,668 | O=Nc1ccc2cc(C(=O)Oc3ccccc3)c(=O)oc2c1 |
68,769,493 | CNC(=O)C(N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2)c1ccccc1 |
69,398,299 | OCc1cccc2c1NCCO2 |
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