CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
118,859,571 | O=C(O)c1scc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[nH]2)c1F |
22,554,323 | c1sc2c(c1CN1CCCCC1)CCCC2 |
166,772,025 | O=C(O)NCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O |
146,335,192 | CC=C1C(c2c(F)cccc2F)=NC(C(=O)NS(=O)(=O)c2ccccc2Cl)=C1Cl |
157,079,954 | CCc1ccc(Cl)c(Cl)c1.Cc1n[nH]nc1C(=O)Cc1ncc(C(=O)O)n1C |
49,674,815 | Cc1cc(OCC(=O)Nc2ccccc2Cl)nc(N2CCCCC2)n1 |
149,616,218 | NCC(N)C(=O)Nc1ccccc1Cl |
157,679,359 | Cn1nccc1[C@H]1CN(C2CCN(C3=NN=C(N)C3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1 |
153,351,727 | O=C1CCC(N2Cc3c(cccc3S(=O)(=O)CCOCCOCCOCCOCCOCCI)C2=O)C(=O)N1 |
58,843,422 | Cn1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)nc2ccccc21 |
125,036,959 | CC(=O)O[C@H](C1[C@H](C)CC2(C[C@H]1C)OCCO2)C1([Si](C)(C)C)CC1 |
88,937,031 | Fc1ccc(C2CCNC[C@H]2COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 |
8,881,023 | CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 |
91,681,332 | NNC(=O)c1ccc2oc(-c3ccc(I)cc3)nc2c1 |
170,132,013 | C=CCCN1CCN(C2CCC(I)CC2)CC1 |
123,844,504 | Cc1ccc2c3c1c1ccccc1c1ncc(n13)C[Si]2(C)C |
153,556,149 | CC.CCC(C)/N=C/C(C)(/C=C\C(C)(C)C=C(C)C)CC |
11,671,204 | CNC(C)C(=O)NC(C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)NC1CCCc2ccccc21)C(C)C |
121,380,022 | CCOC(=O)C1CCCC(=O)CC1 |
91,621,199 | O=C1OCCN1c1ncc([N+](=O)[O-])s1 |
96,375,392 | Cc1cc([C@@H]2CCCN2C(=O)c2cc(C)nc3c(C)c(C)ccc23)on1 |
165,162,715 | CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2NC=NC3N)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)CC |
158,910,992 | CC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)=O.CC(=O... |
95,836,450 | c1nnc(Nc2cncc([C@H]3CCCN3)n2)s1 |
157,788,289 | CC(C)c1ccc2cccn2c1.CC(C)c1ccc2cccn2n1.CC(C)c1ccc2cccn2n1.CC(C)c1ccc2cncn2c1.CC(C)c1ccc2cncn2n1.CC(C)c1ccc2nccn2c1.CC(C)c1ccc2nccn2n1.CC(C)c1cn2cccc2cn1.CC(C)c1cn2cccc2nn1.CC(C)c1cn2ccnc2cn1.CC(C)c1cnc2cccn2c1.CC(C)c1cnc2cccn2n1.CC(C)c1cnc2cnccn12.CC(C)c1cnc2ncccn12.CC(C)c1ncc2cccn2n1.CC(C)c1ncc2cnccn12.CC(C)c1ncc2ncccn... |
3,247,067 | C=C(C)C(=O)OCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
90,353,371 | COCc1ccc(CN2CC3C(C2)C3CN(Cc2cccc(OC(F)(F)F)c2)C(=O)Oc2cn(C)cn2)o1 |
67,094,562 | COC(=O)c1nc(C2CC2)nc(N(C)c2cc(F)ccc2F)c1Cl |
87,866,574 | CCc1ccc2[cH-]c(C)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2 |
136,832,301 | O=C(O)C1=C[C@H](c2ccccc2)n2nc(C(F)(F)F)nc2N1 |
167,239,463 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)C2(C(=O)OCc3ccccc3)CCCCCC(C)(C(C)(C)C)CCC2)cc1 |
161,271,549 | Brc1ccc(Br)c2nsnc12.C.CCC(F)(F)CC(F)(F)CCCOCC1(COCCCC(F)(F)CC(F)(F)CC(F)(F)F)COc2c(C)sc(-c3ccc(C)c4nsnc34)c2OC1.CCC(F)(F)CC(F)(F)CCCOCC1(COCCCC(F)(F)CC(F)(F)CC(F)(F)F)COc2cscc2OC1.CP |
136,147,474 | CCCc1nc2ccsc2c(=O)[nH]1 |
17,493,637 | Cc1ccc(C2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)o1 |
9,697,962 | COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C\c2ccco2)cc1OC |
158,992,500 | Ic1c(-c2ccccc2)c2cc3c(-c4cccc(-c5cccc6ccccc56)c4)c4cc(-c5ccccc5)ccc4c(-c4cccc(-c5cccc6ccccc56)c4)c3cc2c2ccccc12.O[B]Oc1ccc2ccccc2c1.c1ccc(-c2ccc3c(-c4cccc(-c5cccc6ccccc56)c4)c4cc5c(cc4c(-c4cccc(-c6cccc7ccccc67)c4)c3c2)c(-c2ccccc2)c(-c2ccc3ccccc3c2)c2ccccc25)cc1 |
167,692,676 | C.Cc1cc(O)ccc1CC(=O)OC(C)(C)C.Cc1cc(Oc2ccnc(COc3ccc(C#N)cc3F)n2)ccc1CC(=O)OC(C)(C)C |
46,042,718 | Cc1cccc(Oc2c(CCC(=O)Nc3cccc(F)c3)c(C)nn2-c2ccc(F)cc2)c1 |
17,228,561 | Cc1ccc2nc(NC3=NCN(C(C)(C)CO)CN3)nc(C)c2c1 |
140,844,549 | Br[Fe]Br.C/C(=N\c1ccc([N+](=O)[O-])cc1C)c1cccc(/C(C)=N/c2ccc([N+](=O)[O-])cc2C)n1 |
145,668,477 | CCOC(=O)/C(N)=C(Cc1ccc(F)cc1)/C(C)=N/CCN(Cc1ccccc1)Cc1ccccc1 |
71,347,729 | C=CC=CCCCC=CC(=O)c1ccccc1 |
20,091,664 | CCCCCCc1cnc(-c2ccc(OC(=O)C(Cl)C(C)CC)cc2)cn1 |
22,185,496 | CCC(C)(N(C)CC1CCN(CCOC)CC1)n1cc(-c2ccc(Cl)c(O)c2)nc1-c1ccncc1 |
57,630,638 | COCCN(C)S(=O)(=O)c1ccc(/C(=N\O[C@@H]2CC[C@@H](OC)C2)C(=O)Nc2ncc(CN3CCN(C)CC3)s2)cc1 |
57,648,321 | CC1(C)c2cc(-c3cccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)ccc2-c2ccc(-c3cccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc21 |
66,792,382 | COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cnc(S(C)(=O)=O)nc4)CC3)cc2)c(C)c1 |
58,117,312 | O=C1CC=C(NC(=O)c2cnn(Cc3ccc(Cl)cc3)c2)C=C1C1=Cc2cc(CCCCO)ccc2C1 |
46,926,377 | O=C(COc1ccccc1C(=O)Nc1ccc(I)cc1)Nc1ccc(Br)cc1 |
89,408,771 | N/N=N/C1=CCC(S)C=C1 |
141,755,654 | Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(c2ccccc2)[C@@H]31 |
126,563,061 | CCCOCC(CO)OCC(O)CO |
97,055,046 | CO[C@H]1CC[C@@H]2OCCN[C@@H]2C1 |
4,919,223 | CCS(=O)(=O)c1ccc(Sc2nnc(COc3ccccc3)n2C)c([N+](=O)[O-])c1 |
54,471,319 | O=C(O)[C@]1(C(=O)CC(S)c2cnc[nH]2)CCCN1 |
100,040,382 | O=C(Cn1c(=O)oc2ccccc21)N1CCS[C@@H](c2ccco2)CC1 |
66,785,275 | COCCN1/C(=N\NC(=O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)SC[C@@H]1C |
97,252,758 | Cc1ccc([C@H](C)C(=O)N2CCNC(=O)[C@H]2c2ccccc2Br)s1 |
93,484,959 | O=[N+]([O-])[C@H](CO)[C@@H](O)c1ccccc1 |
93,955,240 | Cc1nnc(NC(=O)NC[C@@H](c2ccco2)N2CCCC2)s1 |
59,440,232 | COCCOCCOCCN(CCCC(=O)OC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1 |
16,337,021 | CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1 |
92,373,132 | Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2c3ccccc3C[C@H]2C)c(C)n1C |
100,776,179 | CCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCC)cn1 |
47,807,282 | COc1ccnc(N2CCN(Cn3cc(Cl)cn3)CC2)n1 |
68,120,756 | CCC(O)COCCN(C)c1ccc(N)c(C)c1 |
45,880,680 | CC(=O)N1CCC(C(=O)NCCCN2CCN(c3cccc(C)c3)CC2)CC1 |
89,544,810 | CCOC(=O)C1(NC(CC)c2ccc(Cl)c(C(=O)c3ccccc3)c2F)CC1 |
10,422,432 | CC(C)(C)OC(=O)N1CCCc2o[nH]c(=O)c2C1 |
56,848,074 | CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(OCc3ccccc3)cccc21 |
58,691,585 | Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2cccc3ccccc23)n1 |
96,533,218 | CCS(=O)(=O)C[C@H](C)N(C)C(=O)c1ccccc1Br |
15,445,081 | CC12SC(c3ccccc3)=CC1=C1C(=C3C=C(c4ccccc4)SC32C)C(F)(F)C(F)(F)C1(F)F |
1,623,044 | O=S(=O)(Cc1ccccc1)Oc1ccc(S(=O)(=O)c2ccc(OS(=O)(=O)Cc3ccccc3)cc2)cc1 |
97,096,737 | CC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccnn2-c2ccccc2)C1 |
161,695,691 | CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1.c1cnnnc1 |
18,512,872 | CCC[Si]1(C2c3[c-]cccc3-c3ccccc32)CCC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Hf+4] |
121,582,392 | CC(C)Oc1ncc(Cl)cc1NC(=O)CCc1cnn(C)c1 |
157,809,066 | CCSc1cccc(Oc2ncc(F)cc2C(=O)N[C@@H]2CCCC[C@@H]2O)c1.CCSc1cccc(Oc2ncc(F)cc2C(=O)O)c1.S |
155,040,261 | c1ccc2cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4c(-n5c6ccccc6c6cc7ccccc7cc65)ccc5c4sc4ccccc45)n3)ccc2c1 |
163,953,586 | COCC(CCNC(=O)CCCC(N)=O)COc1cc(F)cc(CC[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1 |
170,981,015 | CNC(=O)c1ccc(N2CCN(Cc3cc4c(=O)[nH]c(=O)[nH]c4[nH]3)CC2)cn1 |
144,317,716 | COC(=O)CC(C)c1ccc(OCc2ccc(OCC(=O)c3ccccc3)cc2)cc1 |
24,725,178 | Cc1ccccc1C(=O)c1ccccc1CN1CCCCC1 |
118,488,444 | COc1cc(Oc2ncnn3cccc23)ccc1-c1cccnc1C |
157,051,996 | CC(C)c1cn[nH]c1N.[H][H] |
87,686,533 | CC(=O)OC(C)(C)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
158,414,815 | COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc4ccccc4c3)NC(=O)OC(C)(C)C)C2)nc2ccc(Cl)cc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2ccc(Cl)cc21 |
20,458,343 | CN1CCN([Al+2])CC1 |
129,654,783 | OC(F)=C(O)F |
142,188,863 | Nc1ccc(OCC2(O)CCN(Cc3ccccc3)CC2)cc1 |
144,776,441 | Cc1cc(C=O)cc(-c2cc3ccccc3o2)c1 |
100,387,354 | CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)c1 |
124,965,436 | CCc1nccn1CC(=O)N1CCCC[C@H]1c1ccn2ccnc2n1 |
76,801,273 | CNC(=O)c1nc(NCC(N)Cc2ccc(C(F)(F)F)nc2)sc1-c1ccc2cnc(F)cc2c1 |
5,699,168 | O=S(=O)(N/N=C\c1ccc2ccccc2c1)c1ccccc1 |
140,091,074 | CS(=O)(=O)NCC(O)c1ccsc1NC(=O)C12CC3CC(CC(F)(C3)C1)C2 |
60,021,124 | CCCc1c[nH]c2cc(C)ccc12 |
21,684,595 | CCCC[NH3+].[B-]C#N |
125,085,798 | Cc1c(Cl)cccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O |
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