CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
135,456,547 | COc1ccc(OC)c(/N=C/c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c1 |
141,996,149 | Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@@](C)(CCSCOCCS)O2 |
94,013,521 | Cc1ccccc1OC[C@H](C)NC(=O)c1ccc(Cn2ccnc2)cc1 |
9,621,899 | C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)C(F)(F)F)cc1 |
140,043,294 | Clc1cccc(-c2cnc(-c3ccccc3Cl)[nH]2)c1 |
89,413,169 | CNC(=O)C(C(=O)NO)N(C)C(=O)C1CCC(c2ccc(Cl)cc2)CC1 |
89,294,246 | [H]/N=c1\ccn(O)cc1C=C(Cl)Cl |
118,035,276 | CCN(C(N)=S)c1ccc(NC(=O)c2ccccc2Cl)c(OC)c1 |
119,054,370 | CCOC(=O)c1cnc2cc(Cl)cnc2c1Cl |
161,264,934 | C.CCCCCCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1 |
70,472,948 | Cc1cccc(-c2n[nH]c(S(N)(=O)=O)c2C(=O)O)n1 |
20,943,204 | CCc1ccc(C2=C(C)C(N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)=NS2(=O)=O)cc1 |
153,990,424 | O=C(O)N/C=C\CCc1ccccc1 |
7,580,513 | CCOC(=O)C(=Cc1nnsc1N1C[C@H](C)O[C@@H](C)C1)C(=O)OCC |
45,945,943 | CCCCC(=O)N(CCC)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 |
4,123,539 | C1=CCCc2nc3ccccc3nc2CC1 |
153,597,302 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@]1(C)CC[C@@H](C)C=C21 |
161,678,912 | CCOC(=O)CNC(=O)NCc1ccc(-c2ccc3c(nnn3CC3CC3)c2Cl)cc1.NCl.O=C1CNC(=O)N1Cc1ccc(-c2ccc3c(nnn3CC3CC3)c2Cl)cc1 |
58,977,220 | CCCC(NCc1ccco1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 |
139,698,301 | CCCO[Si](F)(F)F |
75,984,246 | CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NCC(=O)N3CCC(O)C3)s2)cc1C#N |
89,137,263 | C=C[C@@H](C)C1C2(C[C@H]3[C@@H]4CC=C5C[C@@H](C)CC[C@]5(C)[C@H]4CC[C@]13C)OCCO2 |
75,375,423 | COCc1nc(C)cc(Sc2ncnc3ccsc23)n1 |
704,715 | O=C1OC(c2ccc(F)cc2)=C/C1=C/c1ccc(Cl)cc1 |
160,718,636 | CCCCC1CC(C)(C)N(C)C(C)(C)C1.CCCCN1C(=O)N(C)C(C)(C)C1=O.CCCCN1CC(C)(C)N(C)C(C)(C)C1=O |
123,943,728 | COC(=O)c1cccc(-c2nc3nc(N4CCCC(C(=O)N5CCCC5)C4)ccc3[nH]2)c1 |
20,803,096 | C/C(=C/[N+](=O)[O-])NCc1ccc(C(=O)C2CC2)cc1 |
170,359,076 | COc1ccc(CN2CCC=C(c3cccn4cnnc34)C2)cc1OC |
67,486,681 | COc1cncc(-c2cccc3c(N)c4c(nc23)CN(C2=CC=C2)C4=O)c1 |
3,096,481 | CCOC(=O)c1c(N=Cc2cccc(I)c2)sc2c1CCCC2 |
164,624,908 | Cn1cc(-c2cc(C(=O)NCCC[C@@]3(F)CCCNC3)cc(Cc3ccccc3)n2)nn1 |
70,447,582 | C=C(N(C)C)n1c2ccccc2c2ccccc21 |
129,492,214 | Cc1nc([C@H]2CCCCN2Cc2ncccc2C)n[nH]1 |
124,271,119 | Fc1ccc(Nc2cc(-c3ccncc3)nc(NC3CC3)n2)c(F)c1 |
135,854,966 | CCCCCCCCCCCCc1c(C)nc[nH]c1=O |
88,554,833 | CCOc1cncnc1Nc1ccc(I(C)C)cc1 |
117,700,514 | Cc1c(C(=O)/C(=C/N(C)C)c2ncnn2C)ccc(C(F)(F)F)c1S(C)(=O)=O |
59,691,294 | C=COCCN(/C=C/c1sc(/C=C/c2ccc(/C=C/c3sc(/C=N/N(CCOC=C)c4ccccc4)c4c3OCCO4)cc2)c2c1OCCO2)c1ccccc1 |
144,112,399 | CCCC(C)c1ncc(Cn2nnnc2C)cc1F |
16,022,569 | Cn1c(=O)oc2cc(S(=O)(=O)NC(CC(=O)O)c3cccc(Br)c3)ccc21 |
69,201,247 | OC[C@@H]1S[C@H](Oc2ccc(Cl)cc2Cc2cccc(F)c2)[C@H](O)[C@@H](O)[C@@H]1O |
57,398,323 | Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 |
58,829,382 | Nc1ccc(N2CCC2=O)c(C(F)(F)F)c1 |
97,155,512 | Cc1cc(=O)n(CC(=O)N2CCC[C@@](CC3CC3)(C(=O)O)C2)nc1C |
92,772,605 | COc1cc2c(cc1OC)[C@H](c1cccc(C(F)(F)F)c1)N(C(=O)COc1ccccc1)CC2 |
155,131,206 | CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4C[C@]5(CCOC5)OC[C@@H]4C)nc3n2)c1 |
51,593,064 | C[C@@H]1CCCN(Cc2c([C@H]3CCCO3)[nH]c3ncccc23)C1 |
70,837,786 | COC(=O)C1NCCC1c1ccc(F)c(Cl)c1 |
144,982,631 | C=N/C(=N\C(=N/Cc1ccccc1)n1c2ccccc2c2cc3c4ccc5c(c4n(-c4ccccc4)c3cc21)-c1ccccc1C51c2ccccc2Oc2ccccc21)c1ccccc1 |
145,679,775 | CC.CCOC=O.Cc1ccc(CCC(C)N(P)C(C)C(=O)N2CCC3CCCC32)cc1 |
140,094,595 | CCCOC[Si](CCC)(CCC)[Si](OCCC)(OCCC)OCCC |
42,198,489 | Cc1c([C@H](C)NC2CCN(c3ccc4c(c3)OCO4)CC2)cnn1-c1cccc(F)c1 |
93,197,095 | CC(C)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)C2CCCC2)CC1 |
91,677,178 | CCCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCN(C)CC1 |
9,025,256 | CC(=O)c1ccc(N2CCN(c3cccc(F)c3C#N)CC2)cc1 |
60,019,330 | CCC(NC(=O)c1c(-c2ccc(OC)c(C)c2)nc(-c2ccccc2)n1CC)c1ccccc1 |
134,273,731 | Cc1c(F)cc(OC(F)(F)c2c(F)cc(OCCCCCC(F)(F)CCCCCOc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2F)cc1F |
1,473,543 | O=C(O)Cc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1 |
163,750,522 | O=C(C=Cc1ccc(NCC2CCCCCCC2)cc1)Oc1cccnc1 |
19,738,415 | CC(C)c1ccccc1Nc1nc(F)nc(F)n1 |
4,989,890 | Cc1cc(C)c(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)c1C |
161,730,013 | Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cc(C4CC4)ccn3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccnc(Br)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccnc(C4CC4)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](C)c3ccnc(Br)c3)cc12.Cc1c(C)n(Cc2ccc... |
19,912,715 | ClC1CC/C=C\CCC(Br)C(Br)CCC1Cl |
88,087,704 | CO/N=C1\C[C@@H](C(=O)NC(CO)CO)N(C(=O)c2ccc(-c3ccccc3C)cc2C)C1 |
86,223,915 | CCCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCC |
121,403,722 | COC(=O)C(Cc1ccccc1)NCCC(=O)OCCCCCCOC(=O)CCNC(Cc1ccccc1)C(=O)OC |
135,282,138 | Cc1nccc(-c2ccc(OC[C@@H](C)CC(C)(C)N)c(C(F)F)n2)c1F |
21,994,928 | Cc1cccc(C)c1Nc1nc2cc(O)c(O)cc2n2cncc12 |
67,727,230 | NC(=O)Cc1cn(Cc2ccccc2)c2ccc(CCCC(=O)O)cc12 |
169,044,209 | CC(C)CCC[N+]1=c2cc3c(cc2OCC1)=Nc1cc2c(cc1O3)N(CCCCS(=O)(=O)O)CCO2 |
158,769,041 | CCOC(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1 |
10,268,563 | Nc1nc(-c2ccco2)c2nnn(Cc3ccc4nonc4c3)c2n1 |
89,024,006 | COc1cc(OC)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\C[C@@H](C)O)c1OC |
158,102,740 | CC(=O)O[C@H]1CCC2c3ccc4c(c3CCC21C)CC[C@H](O)C4.CC(=O)O[C@H]1CCC2c3ccc4c(c3CCC21C)CC[C@H](OC1CCCCO1)C4.CC(=O)O[C@H]1CCC2c3ccc4c(c3CCC21C)CC[C@H](OS(O)(O)O)C4.CC12CCc3c(ccc4c3CC[C@H](C3CCCCO3)C4)C1CC[C@@H]2O.CC12CCc3c(ccc4c3CC[C@H](O)C4)C1CCC2=O.CC12CCc3c(ccc4c3CC[C@H](OC3CCCCO3)C4)C1CCC2=O.CC12CCc3c(ccc4c3CC[C@H](OSOOO)... |
157,128,715 | O=C([O-])CN(CCN(CC(=O)[O-])[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])CCN(CC(=O)[O-])[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Gd+3].[Na+].[Na+] |
49,664,607 | CCc1ccccc1Nc1nc(C)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)s1 |
135,911,364 | COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(Br)c2)cc1OC |
100,175,587 | Cc1c(C(=O)N[C@H](c2ccccc2)C2CC(O)C2)cnc2cc(=O)[nH]n12 |
156,954,053 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
159,331,064 | COCCOCC(C)OCC(C)OCC(C)C |
47,321,784 | Cc1nnc(SCc2nc(-c3cc(Br)cs3)no2)s1 |
92,240,891 | CCOc1ccc(N2C(=O)c3ccccc3[C@@H]2Nc2ccc(C(C)=O)cc2)cc1 |
136,331,816 | C/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)O)O[C@@H]2S1 |
135,465,508 | Cc1cc(O)c(-c2cc(C)n(-c3ccc(Cl)cc3)n2)cc1C |
68,242,689 | O=c1c2ccccc2n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3ccc4c5ccccc5n1c4c32 |
97,817,681 | C[C@H](C(=O)Nc1cc(C(N)=O)c(F)cc1F)c1ccccc1 |
21,901,619 | CNC(=O)C(Cc1ccccc1F)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C(C)(C)N)C(C)C1 |
19,599,353 | CCC(CC)(CBr)C(=O)O |
66,890,821 | CC(=O)OC(CN(CC(C)C)S(=O)(=O)c1ccc(OCc2ccccc2)c(N)c1)C(Cc1ccccc1)NC(=O)OC(C)(C)C |
88,019,341 | C[C@H](NC(=O)C=Cc1ccc(F)cc1)c1cccc(-c2ccc(Cl)nc2)c1 |
137,353,043 | CCOc1ccc(-n2nc3c(NC)nnc(C)c3c2C)c(F)c1 |
8,762,531 | O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 |
159,151,469 | CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCN(CC)CCN(CC)CC)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCN1CC(C)NC(C)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCNC1CCN(C(C)C)CC1)OCCCC/C=C\CC |
15,555,905 | OCCOCCOC1CCC=CO1 |
16,271,645 | Oc1ccc(-n2nnnc2SCc2ccc(-n3ccnc3)cc2)cc1 |
87,690,785 | CCN(NC(=O)c1ccc(N)cc1)C(=O)CCCC(=O)NO |
153,301,892 | N[C@@H](Cc1ccccc1)C(=O)C(=O)C(O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O |
163,248,188 | Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2Cl)c1C |
170,080,445 | COC(=O)c1ccc(C2CCC(c3ccc(C(=O)OC)cc3F)CC2)c(F)c1 |
143,675,645 | CC(C)(C)OC(=O)N1CCC(N[S+]([O-])c2cn([S+]([O-])c3ccccc3)c3cccc(C#N)c23)CC1 |
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