CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
57,796,895 | CC(C)NC(=O)c1cc(Oc2ccccc2)ccc1NC(=O)c1ccccc1 |
126,127,767 | COc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1 |
2,921,420 | O=C1CCCC2=C1C(c1ccc(OCc3cccc4ccccc34)c(Cl)c1)C1=C(CCCC1=O)N2 |
134,508,148 | COCCOCCNC(=O)C(C)(COC)COC(=O)OCC(C)(COC(C)=O)C(=O)NCCSSc1ccccn1 |
141,111,161 | CC1(C)C[C@H](C=O)N(CCCCCCC(=O)O)C1=O |
71,152,850 | COc1ccc2ncc(F)c(CC(=O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 |
160,667,197 | CC(NNC(=O)c1ccccc1F)c1ccccn1 |
161,508,680 | CC(SSc1ccccn1)c1ccc(C(=O)NCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)cc1.NNC(=O)CCSSc1ccccn1.O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCNC(=O)CCSSc1ccccn1 |
69,838,190 | CNc1nc2ccccc2cc1CC(=O)N(C)C |
156,911,436 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
154,256,578 | FC1(F)CC(C2CC(F)(F)C2(F)F)SC1(F)F |
87,127,179 | O=C(C1C[S+]([O-])C1)N1CC(F)(c2ccc(C3=NOC(c4cc(F)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1 |
136,448,678 | COc1cc2nc(N(C)C(OC)c3cccc([S+](C)[O-])c3)[nH]c(=O)c2c(C)c1OC |
88,080,632 | C=C(C)COCCOCCC[Si](O[Si](C)C)(O[Si](C)C)O[Si](C)C |
164,848,428 | [CH]c1ccccc1.[CH]c1ccccc1.[CH]c1ccccc1.[Hf].c1cc(-n2c3ccccc3c3ccccc32)c2nc(NC34CC5CC(CC(C5)C3)C4)sc2c1 |
16,235,187 | O=C(Cn1nnc2ccccc2c1=O)NCCc1cccc(F)c1 |
154,697,496 | COc1ncc(-c2ccc3nc(NC(=O)CC#N)cn3n2)cc1C(=O)NCc1ccccc1OC(F)(F)F |
59,542,107 | CNC(=O)NCC[C@H]1CCCN([C@@H](C)C(=O)NCCc2ccc(OC)cc2)C(=O)[C@H]1NC(=O)[C@@H](Cc1ccccc1)NC |
164,825,748 | Cc1ccc(-c2ccccc2)nc1.[Ir].c1ccc(-n2c(-c3cccc4c3oc3c5ccccc5ccc43)nc3cnc4ccccc4c32)cc1 |
59,207,085 | CNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2OC(F)(F)F)cc1 |
59,568,804 | CO[C@H](C[C@H](CCN1CCCC(C(=O)O)C1)C(=O)NO)c1ccc(F)cc1 |
162,760,683 | CC1(C)Cn2nc(-c3ccc(F)cn3)c(-c3cc(Cl)nc4c3cnn4COCC[Si](C)(C)C)c2CO1 |
149,433,582 | CSC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1 |
21,066,604 | CC(C)CCN1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1 |
16,049,760 | NC(=O)c1ccc2c(c1)CN(C(=O)C1=CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)CC2 |
86,685,491 | CC(N)c1ccc2c(c1)B(O)OC2(C)C |
53,576,142 | Cc1ccc(C#N)cc1NC(=O)CS(=O)(=O)NC1CCC(C)CC1 |
166,590,906 | CCC1c2cc(OC)c(Cl)cc2C(=O)N1c1ccnc(-c2ncccn2)n1 |
141,123,604 | Cc1ccnc(-c2ccccc2)c1C#N |
136,783,939 | CN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(OCc2ccccc2)c1 |
168,998,931 | C/C=C\C(/C(C)=C\c1nc(C)cc(=O)n1C)N1CCc2ncc(-c3cc(C)ccc3C)cc2C1 |
135,282,179 | Cc1cc(-c2ccnc(NC(=O)O)n2)cnc1OCC(C)(N)CC(C)C |
132,191,959 | C=Nc1c(/N=C(\C)c2cccc3c2oc2ccccc23)c2cc(-c3ccccc3)c(-c3ccccc3)cc2c2ncc(-c3cccc4c3oc3ccccc34)nc12 |
71,442,363 | C=CCCC(=O)C(=[N+]=[N-])S(=O)(=O)c1c(C)cc(C)cc1C |
22,646,501 | CC(C)(C)OC(=O)NCC/C=C/C=O |
122,633,062 | CCOc1cn(-c2ccc(C(F)(F)F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1 |
136,354,969 | S=CC1=NC=NC1 |
145,543,262 | C/C=C\C=N\C(=C(C)C)c1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCO)n1 |
57,825,315 | Clc1ccccc1-c1nc(N2CCc3ccccc3C2)c2ccccc2n1 |
59,900,636 | CCc1cnc(C)c(O)c1C=O |
88,631,965 | Cn1c(C(F)(F)F)cc(=O)n(-c2cc(COC(=O)OCc3cc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)c(F)cc3Cl)c(Cl)cc2F)c1=O |
3,933,267 | COc1cc(C(=S)N2CCCC2)c(Br)cc1OCc1ccc(Cl)cc1Cl |
89,162,497 | Cc1cccc(NC(=S)N[C@@H](C)CCS(C)(=O)=O)c1 |
140,324,825 | OC(Br)(c1cccnc1)C(Cl)Cl |
145,514,211 | NC(=O)CCc1ccc(-c2ccc(F)c(F)c2)cc1 |
135,908,329 | NC1(c2ccc(-c3nc4c(nc3-c3ccccc3)CNc3ccnn3-4)cc2)CC(O)(C2CC2)C1 |
124,910,593 | CC1=C[C@H]2[C@H]3C[C@@]3(C)[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 |
86,647,808 | N#Cc1cc(OC(F)(F)F)c2oc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)nc2c1 |
87,690,544 | CC(C)(C)OC(=O)[C@@H]([As])CSC(c1ccccc1)(c1ccccc1)c1ccccc1 |
60,622,976 | Fc1cc(Br)ccc1OCCCN1CCOCC1 |
154,180,568 | O=S1(=O)CC(Br)C(Br)C1Br |
141,275,058 | O=C1NCC=CN1C1CCCCC1 |
156,425,362 | c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3cc(-c4ccccc4)nc4c3ccc3ccc(-c5cccc6ccccc56)nc34)n2)cc1 |
4,093,959 | COCCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(NC(C)=O)ccc21 |
100,469,808 | CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl |
2,898,027 | O=C1CCC([N+](=O)[O-])C(c2cccc(Cl)c2Cl)N1 |
155,099,818 | COc1cc2ncc(C#N)c(N3CCC(CCNS(=O)O)CC3)c2cn1 |
126,433,384 | C[C@@H]1CN(C(=O)Nc2cc(NS(C)(=O)=O)ccc2F)CCCO1 |
20,067,041 | Oc1ccc2c(Cl)ccc(Cl)c2c1 |
59,805,900 | CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1O[C@H]1C(=O)OCOC(=O)C1=CN(C)C=CC1 |
137,490,067 | Cc1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)S(C)(C)C2(C)C |
89,992,088 | c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1 |
22,252,823 | COCCOCCOCCOCCOCCOC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1 |
85,697,813 | c1ccc(Nc2cccc(-c3ccccc3-c3cccc(Nc4ccccc4)c3)c2)cc1 |
155,426,276 | Cc1c(Br)cccc1-c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2 |
90,202,024 | COC(=O)NC(C=O)[C@@H](C)I |
160,656,645 | COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](OCC2CC2)C(C)(C)C)c1OC(C)=O |
142,301,590 | C=C(C)C(=O)OCC(CO)CCc1ccc(C2CCC(CCCCC)CC2)cc1.C=C(C=O)CO |
160,787,007 | O=C(Cc1cccc(Cl)c1)c1ccnc2c1CC(CCN1CCCCC1)=N2 |
163,641,555 | CC1CC(O)NC(C(C)O)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(C(O)C(=O)O)C(=O)NC(CO)C(=O)N2CCC(O)C2C(=O)NC(C(O)C(=O)O)C(=O)O1 |
158,592,307 | OB(OC1CC1)OC(F)(F)F |
51,365,938 | Fc1ccc(-c2nnn3c2nc(NCc2ccc(F)cc2Cl)c2ccccc23)cc1 |
13,564,635 | COc1cc(CCC(=O)CC(O)CCc2ccc(Oc3ccccc3)cc2)ccc1Cl |
16,470,769 | O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 |
126,213,417 | N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)NCc1ccc2c(c1)OCO2 |
69,590,008 | COCOc1ccc2c(c1)OCC(C)(c1ccccc1C(=O)OC)C2CCCCCCCCCO[Si](C)(C)C(C)(C)C |
139,439,804 | C=CC(=O)N1C(C#N)CN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C(N)=O |
145,836,390 | CC(O)C(=O)Nc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12 |
92,499,814 | CCOc1ccc(CN2CCC[C@@H]2c2cccc(C)c2)cc1 |
13,486,178 | CCOC1CC(c2ccccc2)C(=O)O1 |
93,136,370 | COc1cccc(Oc2c(CN(C[C@@H]3CCCO3)C(=O)c3ccco3)c(-c3ccccc3)nn2C)c1 |
126,708,304 | C1=CNC(C2(c3ccccc3)c3cc(N(c4ccccc4-c4ccccc4)c4cccc5c4oc4ccccc45)ccc3-c3c2cc(N(c2ccccc2-c2ccccc2)c2cccc4c2oc2ccccc24)c2c3oc3ccccc32)C=C1 |
1,015,368 | CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(Nc2ccccc2)cc1 |
89,680,442 | CC12CCCCC1(C)N(c1cccc3ccccc13)c1ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(C)CCCCC4(C)N5c4cccc5ccccc45)c4ccccc34)cc12 |
143,106,157 | CCCCC(NC(=O)C1(C)CC(C(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NCCC |
145,150,402 | CCC(C)C.CCC1CC(c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c(C7CCC(C)N7C(=O)CC(C)C)nc65)c4)c4c3CCC4)[nH]2)N(C=O)C1.CN.CN |
97,417,206 | O=C(CCn1cnc2ccccc2c1=O)N1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 |
126,337,520 | CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)Nc1ccc(Cl)cc1 |
19,009,598 | Cn1c(C(F)(F)F)cc(=O)n(-c2cccc(C(=O)CCl)c2)c1=O |
163,480,853 | O=C(c1ccccc1)N1CCC(C2(O)c3ccccc3Oc3cccnc32)CC1 |
155,011,519 | CC1CCc2cc(CC(F)(F)F)ccc2N1 |
123,714,306 | CCCCCC[SiH](C)N[SiH3] |
130,461,750 | CC(C)C(=O)NCOC(=O)c1ccc(-c2ccccc2)cc1 |
166,890,480 | c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)c5c6c4CCCN6CCC5)c3)c3c4c2CCCN4CCC3)cc1 |
132,116,866 | COCCC[S+]([O-])C(C)=O |
122,133,098 | COc1ccncc1NC(=O)CCOc1ccccc1 |
2,232,403 | O=C(OCc1ccccc1Br)c1cccc(NC(=O)c2ccco2)c1 |
22,496,365 | O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1 |
146,457,961 | C=C(c1cc(COS(C)(=O)=O)cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)c1)C(F)(F)F |
156,928,330 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
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