CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
57,309,787 | Cc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1 |
46,320,379 | Cc1ccccc1NC(=O)c1nnc(CCCC(=O)N2CCC3(CC2)OCCO3)s1 |
68,211,345 | CP1(=O)CCCC1F |
124,604,224 | O=C(O)C[C@H](NC1CCCCC1)c1ccccc1 |
160,789,751 | CC[C@H]1CCCCCCCCCC(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O.CC[C@H]1CCCCNCCCCC(CC(C)=O)C1=O |
69,129,480 | C=CCOc1cccc(C(=O)OC)c1CO |
1,156,518 | Cc1cc(C)nc(SCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2Cc2ccco2)n1 |
53,576,600 | CN(C)S(=O)(=O)c1cccc(CNC2(c3ccccc3)CCC2)c1 |
160,691,626 | CC(=O)c1ccc(F)cc1.Fc1ccc(-c2cc(-c3ccccc3)c3cc(-c4ccccc4)ccc3n2)cc1.Fc1ccc(-c2cc(-c3ccccc3)c3cc(I)ccc3n2)cc1.Nc1ccc(I)cc1C(=O)c1ccccc1.Nc1ccccc1C(=O)c1ccccc1.OB(O)c1ccccc1 |
66,896,569 | CC(=CC(=O)O)c1cc2c(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)(F)F)cccc2o1 |
21,437,546 | CC(/C=C/CC(C)CCC(C)C(C)C)=C\C(=O)OC(C)C |
25,469,071 | O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N(CCc1ccccc1)Cc1ccccc1 |
54,217,783 | COCC(Br)(Br)C(Br)(Br)Br |
56,701,284 | COc1cc2[nH]c(=O)c(CN3CCCC3)cc2c(OC)c1OC |
95,620,313 | C[C@@H](CNC(=O)OC(C)(C)C)N(C)C(=O)c1cccc2c1OCO2 |
7,959,407 | Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)c1 |
100,447,511 | CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1C |
47,038,667 | O=S(=O)(Cc1cc(Cl)cc2c1OCOC2)c1ccccn1 |
15,126,244 | C=C/C(C)=C/[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C\CCC(=O)OC |
140,110,868 | O=C(Cc1c(CN2CCCC2=O)c(-c2ccccc2)nc2ccccc12)N[C@H](c1ccccc1)C1CC1 |
88,789,151 | C=CC(C#N)NC(C)O |
14,499,758 | O=[N+]([O-])c1cccc(CN2CCC(CN3CCc4ccccc4C3)CC2)c1 |
155,538,460 | COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCOCC3)c2)c(OC)c1 |
162,665,237 | COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c(=O)n(Cc3ccc(F)cc3)c2C)cc1 |
1,279,141 | O=C(COc1cccc2cccnc12)N1c2ccccc2CCc2ccccc21 |
135,844,590 | COC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc1 |
167,081,848 | C=C(/C=C\C(=C/C)OC)[C@@]1(NC)CCCCC1=O |
95,834,256 | Cc1cc(C)nc(Nc2ccc(C3CCN(C(=O)[C@@H]4CC45CCC5)CC3)nc2)n1 |
51,088,124 | CNC(=O)c1ccc(CN(C(=O)C=C(C2CC2)C2CC2)C2CC2)cc1 |
137,366,689 | CC(=O)C(=O)N(C)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1 |
28,821,058 | C[C@H](NC(=O)C(=O)N1CCOCC1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 |
69,478,202 | Cc1cc(N2CCC[C@H]2CO)c2ccc(COc3ccc(C#N)cc3C(F)(F)F)cc2n1 |
70,904,405 | CCOCCOCCOCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCOCCOCCOCC)s4)cc3)cc2)s1 |
160,156,420 | CCc1c(N)cc(Cl)c(CC)c1NC(=O)N(Cc1ccc(OC)cc1)c1ccc(C(C)C)cc1.CCc1ccc(Cl)c(CC)c1NC(=O)N(Cc1ccc(OC)cc1)c1ccc(C(C)C)cc1 |
2,425,999 | O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccccc2Cl)cc1 |
17,430,196 | COc1ccc(NC(C)=O)cc1NC(=O)C12CC3CC(CC(C3)C1)C2 |
90,923,009 | O=C(O)C=CC=C(c1ccncc1)c1ccc(C(F)(F)F)cc1 |
17,428,996 | CN1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 |
118,274,843 | CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc([N+](=O)[O-])c3)ccc21 |
161,411,701 | CC1(C)c2ccccc2-c2cc3c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc(-c4ccccc4)nc3cc21.c1ccc(-c2ccc3c4ccc(-c5cccc6c5oc5ccccc56)cc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc(-c6cccc7c6oc6ccccc67)cc54)c3)n2)cc1 |
45,982,865 | COc1ccccc1Oc1c(CN(CC2CC2)C(=O)C2CCCC2)c(-c2ccccc2)nn1C |
83,288,416 | CCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C)cc1 |
97,193,426 | Cc1cccc2[nH]c([C@@H]3CCCN(C(=O)c4ccn(C(C)(C)C)c4)C3)nc12 |
45,503,330 | Cc1nc(NCCC2=CCCCC2)nc(N2CCOCC2)c1[N+](=O)[O-] |
97,833,367 | C[C@H]1CN(Cc2ccccc2)C[C@@H]1NCc1ncc[nH]1 |
136,084,054 | [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(Oc3ccc(C=CC(=O)O)cc3)c2F)c1 |
100,514,381 | CCc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NCC(C)C)cc1 |
140,460,229 | CON(C)C(=O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(C)=O |
66,592,626 | O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)C(O)(c1cccs1)c1cccs1 |
167,096,490 | CC(C)(C)NCCOCCNC(=O)NNOC(C)(C)C |
169,847,929 | [O-][S+]1CCN(Cc2ccc(-c3ccc(CN4CCSCC4)cc3)cc2)CC1 |
166,684,031 | CNCC(C)(C)C[C@H]1CN(C(C)=O)CCO1 |
100,135,681 | Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O |
166,773,398 | C=C[C@H]1C[N+]2(Cc3cc(C)nc(C)c3)CC[C@H]1C[C@H]2[C@](O)(Br)c1ccnc2ccc(OC)cc12 |
135,223,726 | Cc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(Cl)c(F)c3)cc2)c(F)c1F |
146,335,375 | C=CCCc1ccc2nc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)c(F)c3)sc2c1 |
46,094,508 | CCOC(=O)Cc1c(C)nc2ncnn2c1N1CCN(C)CC1 |
95,656,790 | O=[N+]([O-])c1ccn(Cc2ccc(Cl)c(F)c2)n1 |
170,424,208 | CC(C)C(CCl)OI |
141,736,129 | Nc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(N)c(N)c3)c2)cc1N |
88,946,926 | CC(C)c1ccc(SNC(=O)c2cc(SN3CCCC3)c(N3CCCC3)cc2Cl)cc1 |
154,414,271 | CC1(C)NN(c2ccccc2)C(N)=C1c1ccccc1 |
95,205,356 | C[C@@H](Oc1cccc(-c2cccc(C#N)c2)c1)C(=O)O |
19,093,012 | COc1cc(N)c(COCOCc2ccccc2)cc1OC |
68,025,396 | C[n+]1c(/C=C/c2ccc(CCc3ccccc3)cc2)cccc1/C=C/c1ccc(OCc2ccccc2)cc1 |
139,417,623 | O=C(O)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4)C3)C2)c1 |
1,485,164 | O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1 |
124,812,023 | C[C@@H]1CCCCN1CCCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1 |
90,173,100 | CCO[Si](OC)(OCC)c1ccc(C(F)(F)F)cc1 |
18,673,257 | Oc1cc2ccccc2c(-c2cccc3ccccc23)c1O |
132,085,816 | COCC(COC)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ccc(Cl)cn2)nnc1[C@@H]1CC[C@H](C)O1 |
158,451,653 | COC(c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12)C(C)C |
155,727,709 | COc1cc(-c2cnn3cc(C(C)(C)COC4COC4)ccc23)cc(OC(F)F)c1C(=O)NC1CC1F |
92,235,368 | CCCN(CCC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F |
29,135,153 | COc1cc2c(cc1OC)-c1c(c(C(=O)NCc3cccnc3)nn1-c1ccccc1Cl)C2 |
158,279,670 | Cc1c(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)nc2ccccn12.Cc1ccc2nc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cn2c1.Cc1cccc2nc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cn12.Cc1cccn2cc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc12.Cc1ccn2cc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5c... |
142,759,786 | CCn1cc(-c2ccc(C[C@H](CCO)NC(=O)c3ccc(O[C@@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)(C)O |
23,200,398 | C=C(C)C(=O)OC(C)(C1=CC=CC1)C1=CC=CC1 |
166,865,789 | C#C/C=C\NCC/C1=C/C(C)/C=C\C=C=C1C |
5,875,089 | CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Br)c1OCc1ccc(F)cc1 |
59,981,299 | CNC(=O)C(CCCCNC(=O)c1cccc([PH+](c2ccccc2)c2ccccc2)c1)NC(=O)c1ccc(N=[N-])nc1.O=C(O)CNC(CO)(CO)CO.[Tc] |
16,393,479 | O=C(OCC(=O)c1ccc(F)cc1F)c1cc(-c2ccccc2)n[nH]1 |
52,296,220 | Cc1ccc(C)c(OC2CCN(C(=O)NCC[C@@](O)(c3nccn3C)C(F)(F)F)CC2)c1 |
100,511,524 | CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 |
97,977,414 | Cc1ccccc1-n1nc(-c2ccccc2)c2c1N(CC(=O)N1CCOCC1)C(=O)CS[C@@H]2c1sccc1C |
117,637,788 | O=C(c1cccc(F)c1-n1nccn1)N1CC2CCC1C(Nc1ccc(Br)cn1)C2 |
70,963,624 | Nc1occc1-c1c(-c2ccc(O)cc2)oc2c(Cl)cc(O)cc12 |
89,414,609 | CCOc1cc(-c2cccc(C)c2-c2cc(OCC)c(N)cc2OCC)c(OCC)cc1N |
87,179,351 | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2SSc2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
89,811,280 | CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(CNCCOc3cccc4[nH]ccc34)c2)cc1 |
117,977,544 | CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)O)o2)CC1 |
153,476,060 | CC(C)c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(C(C)C)cc4-c4ccccc4)c3)c2)cc1.[Pt] |
21,530,395 | O=C(Nc1nccs1)C1CCS(=O)(=O)c2ccccc2C1=O |
59,670,188 | Cn1ccnc1CN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1 |
169,863,782 | Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)C(C)(C)C(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC=O |
141,117,232 | CC1=C(c2ccnc(Nc3cc(N)cc(C(F)(F)F)c3)n2)SCN1C |
57,655,951 | FC(F)(F)COc1ccc(CBr)nc1 |
160,157,601 | CC(C)(C)[C@H]1C[C@]12CN[C@H](C(=O)O)C2.CC(C)C[C@H]1C[C@]12CN[C@H](C(=O)O)C2.CC(C)[C@H]1C[C@]12CN[C@H](C(=O)O)C2.CC1(C)C[C@]12CN[C@H](C(=O)O)C2.CCC[C@H]1C[C@]12CN[C@H](C(=O)O)C2.CC[C@H]1C[C@]12CN[C@H](C(=O)O)C2.O=C(O)[C@@H]1C[C@]2(CN1)C(Cl)(Cl)C21CCC1.O=C(O)[C@@H]1C[C@]2(CN1)CC21CCC1.O=C(O)[C@@H]1C[C@]2(CN1)C[C@@H]2C1CC... |
71,748,109 | NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccc(-c3ccccc3)cn2)C1 |
168,217,494 | C/C=C(/c1ccn2nccc2n1)c1cnc(NC2CC(F)(F)C2)nc1C |
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