CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
125,757,661 | Cc1ccc(COc2c(Cl)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 |
57,022,701 | CC(C)[C@H](N)C(=O)NCc1cccc(Cl)c1Cl |
132,192,379 | CCc1cc(Oc2ccc(N3C(=O)N[C@H](CC)C3O)cn2)ccc1C#N |
143,291,863 | C=C(/C=C\C)Cc1c(C)[nH][nH]c1=O.CC.CC |
130,355,797 | NC1=NC23/C=N\C(CCCCCCCCC2)N(C2OC(COP(=O)(O)O)C(O)C2O)C=NC1=CC3 |
144,209,943 | CNc1sc2c(c1C#N)CCc1n[nH]c(C)c1-2.O=Cc1ccccc1 |
11,159,701 | O=C(O)[C@H]1Cc2c(o[nH]c2=O)CN1 |
154,649,763 | O=C(O)[C@@H](OCc1ccccn1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O |
22,998,240 | CCCCCCc1cn(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1 |
145,657,740 | C#[N+]c1cc(-c2nc3cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c4ccc(Cl)cc4)c3s2)ccc1[N+](=O)[O-] |
67,616,210 | Cc1nc2ccc(-c3ccc4c(c3)CN(c3nc(NC5CNC5)nc(C)c3Cc3ccc(F)cc3)CCO4)cc2[nH]1 |
98,357,069 | COc1cc(OC)cc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCC4CC4)N32)c1 |
121,270,444 | Cc1nocc1C(=O)N1CC2(C1)CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2 |
2,592,251 | COc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC |
147,334,997 | CC(C)=C/C=C\NC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(C2=CC(O)=C(F)CC2)cs1 |
160,106,117 | CN(C)CCCOc1ccc(-c2cccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc4c(c3)NCC4=O)c2)cn1 |
118,236,526 | C#CCOc1c(C)c(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C |
59,495,890 | CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C#N |
94,703,035 | CN1CCN([C@H](Cc2ccccc2Cl)C(=O)O)CC1 |
86,728,962 | COc1ccc(C=Nc2cncc(OC)n2)cn1 |
155,270,959 | O=C(O)[C@@H]1CC2(CN1)CC2(F)F |
11,912,045 | C=CCNC(=O)C[C@@H]1CCN(C(=O)c2cccnc2)C[C@@H]1CC |
90,323,351 | O=C(CC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1C(=O)Oc1ccc(-c2cc(=S)ss2)cc1 |
18,713,352 | CS(=O)Oc1ccc(-c2oc3ccccc3c2-c2ccccc2)cc1 |
11,619,015 | CCOC(CC/C=C/c1cc(OC)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O |
94,107,109 | COc1cc(CNC(=O)Cc2cccc3cccnc23)ccc1OC[C@@H]1CCCO1 |
87,547,835 | CC(C)(Cc1cccc(C(=O)NCCCc2ccccc2)c1)NC[C@@H](O)c1ccc(O)c(NC=O)c1 |
49,652,542 | COc1c2c(c(S(=O)(=O)NC(C)(C)CO)c3c1OCO3)CCN(C)C2 |
152,923,541 | CC(C)CC(=O)Cc1ccc2[nH]c(=O)c3ccccc3c2c1 |
141,350,481 | CCCCc1cc(C)c(C)c(O)c1-c1ccc(C)c(C)c1 |
159,482,913 | COC1C2Cc3ccc(O)cc3C1(OC)CCN2/C=C\C(C)C |
169,674,518 | NC(=O)C1(C(F)F)COc2c1cc(C(O)(CNC(=O)c1cc(F)c3nc(N)sc3c1)C(F)(F)F)nc2-c1ccc(F)cc1 |
58,897,783 | COC1(c2cccc3ccccc23)CCc2c(Br)cccc21 |
15,922,879 | CC(C)N(c1cc(C(F)(F)F)ccc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1 |
12,216,049 | CC(=N\c1ccccc1)/C(=N\c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl |
142,353,925 | CC.Cc1cnc(CCS(N)(=O)=O)nc1 |
159,427,325 | CC1CCN(C)C1.CC1CN(C)C1.CC1Cc2ccccc2CN(C)C1 |
14,501,359 | CCOC(=O)c1cn2c3c(c(-c4cc(C)nc(C)c4)c(F)c(F)c3c1=O)OC[C@@H]2C |
56,714,714 | Cc1nc(-c2nnc(SCC(=O)O)n2C(C)c2ccccc2)co1 |
44,241,213 | NC1=NC(=O)C(Cc2ccc(OCC(=O)O)cc2)S1 |
141,525,609 | FC(F)(F)c1cccc(Oc2nnc(-c3cc4ccccc4o3)c3cc4ccccc4cc23)c1 |
78,427,400 | Cn1nc(Oc2ccccc2C#N)c2scc(-c3ccncc3)c2c1=O |
56,698,348 | COc1ccc2c(c1)OCC/C2=C/CC1(C)C(=O)CCCC1=O |
99,734,510 | CC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(F)cc4F)C3)c(C)cc2NC1=O |
59,381,830 | COCc1cc(Nc2ncc(F)c(N[C@H]3CCC[C@H]3C(N)=O)n2)ccc1N1CCN(C)CC1 |
140,433,323 | N#COC1CCC(P(=O)(C2CCCCC2)C2CCC(N=C=O)CC2)CC1 |
19,742,489 | CCCCCCCCc1cnc(-c2ccc(OC(=O)C(C)COCCCCCCC)cc2)nc1 |
129,195,911 | CCC(NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C(=O)OC(C)(C)C |
95,331,916 | Cc1nn(CC(=O)N[C@H](c2ccc(F)cc2)C2CC2)c(C)c1[N+](=O)[O-] |
87,861,155 | O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(Cl)c(Cl)c1 |
142,448,163 | [H]/N=C/C(=C\N)c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1 |
71,573,147 | O=Cc1ccc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F |
167,130,671 | CC(=O)N1CCN=C(/C(=C(\N)c2ccc(F)cc2)c2ccnc(NC(=O)CN(C)C)c2)C1 |
50,964,601 | COc1cccc(CN(CC(C)C)C(=O)c2cc(C(C)C)on2)c1 |
131,314,906 | OCc1ccn(C2CCOCC2)n1 |
157,666,986 | C=C(C)c1cc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)ccn1.CN(C)c1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cn1.CSc1ncccc1Cc1cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c2ccccc12.Cc1ncccc1Cc1cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c2ccccc12 |
68,180,311 | O=C(OCc1ccccc1)ON1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1 |
25,678,758 | Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2nsc(Cl)c2Cl)c2ccccc2F)cc1 |
164,019,704 | CCC=NC(C)(CNCC)OCCCO |
135,225,504 | C=CC(=C)C(=O)CCN=O |
9,146,685 | O=C(c1ccc(Cl)s1)N1CCN(c2cccc(Cl)c2)CC1 |
68,718,690 | COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)OC(c1ccc(OCc2ccc(C)c(Cl)c2)cc1)CO3 |
18,566,486 | CCNc1cc(C)nc(N2CCN(C(=O)c3cccc(OC)c3OC)CC2)n1 |
68,929,648 | O=c1oc(-c2ccco2)nc2c1CCCC2 |
125,177,115 | CCOc1ncccc1CNc1cc([C@@H]2CCOC2)nc(NC)n1 |
118,860,750 | N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(-c3ccon3)c2)cc1 |
155,668,831 | O=S(=O)(Nc1cccc(-c2ncccn2)c1)c1ccccc1 |
118,663,225 | Cc1cnc(C(=O)NC2CCOCC2)cc1Cc1ccc(-n2cccn2)cc1 |
164,024,852 | C=C/C=C\CC(CC1=CCC=C1)/C(C)=C/C=C |
10,016,981 | Cc1ccc2c(NCCCN(C)C)ccnc2c1[N+](=O)[O-] |
135,676,424 | CC(/N=C1\C=C(F)NN(F)N1)c1ccccc1 |
140,563,216 | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(-c2ccccc2S(C)(=O)=NC(=O)OCc2ccccc2)cc1 |
82,819,897 | CCc1nc(N)sc1Cc1c(F)ccc(C)c1F |
95,930,456 | O=CNc1ccc(C(=O)NCC[S@@+]([O-])c2ccccc2F)cc1 |
155,595,543 | O=P(OCc1ccccc1)(OCc1ccccc1)C1(NC(c2ccccc2)c2ccccc2)CCCC1 |
83,169,719 | CC(C)CCCCCCNC(C)(C)C |
140,858,416 | COc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCC(F)(F)C2)[C@H]1c1ccccc1 |
137,546,311 | CN[C@@H](CCCNC(N)=O)C(=O)NCC(C)=O |
70,257,184 | COc1ccc(C(=O)C2CCCC3NC(=O)CC32)cc1 |
166,131,565 | CC1C2CN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC(F)(F)F)C[C@@]12c1cc(C(F)(F)F)on1 |
95,985,316 | O=C1O[C@@H]2C[C@H]1N(C(=O)c1cccc3ccccc13)C2 |
118,859,438 | PCc1ccc(-c2ccc(CP)c(-c3ccc(CP)cc3)c2)cc1 |
129,691,405 | C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=O)C(=O)[C@@H]12 |
153,616,310 | COc1cc2c(cn1)COC(C(F)F)Cc1ccc(Cl)cc1-2 |
140,869,349 | CN(C)[SiH2]O[Si](C)(C)C |
54,214,097 | CNC(=O)C1=C(c2ccccc2)OC(c2ccc(OC)cc2)CC1=O |
124,554,424 | Cc1[nH]ncc1CN[C@H]1CCCN(c2ccc(C#N)cc2F)C1 |
132,036,697 | O=C(NCc1ccccc1)Nc1cc2[nH]nc(OC3COC3)c2cn1 |
89,935,121 | CC(C)(C)OC(=O)C(C)(C)CSCC(N)CN |
2,899,539 | Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(Cl)cc2)c2ccccc2)cc1 |
23,119,294 | COc1sc(NC(=O)c2cc(F)c(/C=C(\C)C(=O)O)c(F)c2)nc1-c1cccc(C(OC)C(C)(C)C)c1F |
161,046,488 | COc1cc(CNC(N)=O)ccc1O.COc1ccc(CNC(N)=O)cc1.COc1ccc(CNC(N)=O)cc1OC.NC(=O)NCc1ccc2c(c1)OCO2.NC(=O)NCc1ccccc1 |
58,446,980 | COc1ncc(Br)n2cnnc12 |
169,241,913 | CC(C)(C)c1cc(-c2ccc3[nH]ccc3c2)cc(C(C)(C)C)c1 |
137,497,847 | CC(O)CN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(cnn4C)c3)c3nccn23)C1 |
130,296,199 | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC5CCN(C6COC6)CC5)c([N+](=O)[O-])c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1 |
20,330,211 | CCCCNc1ncnc2c1ncn2CCCN1CCC(NC(=O)c2ccccc2)CC1 |
161,193,455 | C1=C(C2CCCC2)CCC(c2cccc3c2oc2ccccc23)=N1.C1=CN=C(c2ccccc2)CC1.C1=CN=C(c2ccccc2)CC1.C=C/C=C\C=C.CC1=CN=C(C2=c3oc4ccccc4c3=CC[CH]2)CC1.Cc1ccc(-c2ccccc3cccc(C)c3oc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-c2cccc3c2oc2ccccc23)nc1.c1ccc(-c2ccccc3ccccc3oc2)nc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccncc1 |
68,777,456 | CCOC(=O)c1c(N2CCOCC2)sc2c1CC(C)(C)CNC2=O |
22,609,850 | CNN1CCCC1C(=O)O |
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