CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
89,478,822 | CC(C)(C)OC(=O)N1C(=O)OCC1(C)c1ccc(Cl)cc1 |
140,229,989 | Cc1nc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NCCC1(C(=O)O)CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1 |
19,259,744 | CCOc1ccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1F |
122,662,001 | CCCCC[C@H](C)CC(=O)OCc1ccccc1 |
53,618,940 | Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1 |
159,384,391 | CC.CC.CC.CC.CC.Nc1ncc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)o1.Nc1ncoc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1.O=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2c[nH]c(=O)o2)cc1.O=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2ocnc2O)cc1.O=COc1ncoc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1 |
16,748,272 | COc1cc(C#N)cnc1N1CCOCC1 |
154,624,081 | c1ccc(-c2cc(-c3ccccc3)c(-n3c4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5-c5ccccc5)cc4n4c5cc(-c6ccccc6)ccc5nc34)c(-c3ccccc3)c2)cc1 |
155,416,014 | CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCCCCCCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@](C)(NC(=O)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)C2C1=O |
20,514,177 | CCCCO/C=C/C(=O)OCCCC |
67,275,067 | O=c1cc(N2CCC(Oc3ccccc3)CC2)[nH]c2ccccc12 |
17,072,711 | O=C(c1ccc(OCCc2ccccc2)c(Br)c1)N1CCCC1 |
157,450,334 | CB(O)CC(C)(C)C.CC(=O)CC(C)(C)C.CC(=O)Cn1nnc(CC(C)(C)C)n1.CC(=O)Cn1nnnc1CC(C)(C)C.CC(C)(C)CC1=NCN=N1.CC(C)(C)CP(C)(=O)O.CC(C)(C)CS(C)(=O)=O |
167,601,631 | CC(C)(C)c1cc2c3c(c1)-n1c4cc5c(cc4c4c(N(c6ccccc6)c6ccccc6)ccc(c41)B3n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc-2c31)C(C)(C)CCC5(C)C.Cc1cc2c3c(c1)-n1c4cc5c(cc4c4c(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)ccc(c41)B3n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc-2c31)C(C)(C)CCC5(C)C.Cc1cc2c3c(c1)-n1c4cc5c(cc4c4c(N(c6ccccc6)c6ccccc6)ccc(c41... |
68,129,714 | c1ccc2c(c1)Nc1c(CCCN3CCC(c4c[nH]c5ccccc45)CC3)cccc1S2 |
67,679,013 | CC1(C)CC(NC(=O)c2ccc(Oc3cccc(I)c3C#N)c(Cl)c2)CC(C)(C)N1 |
142,153,031 | C=C/C=C\C(=C/C)c1c(C(=O)Nc2ccccc2)c(C(C)C)n(CCC(O)CC(O)CC(=O)O)c1/C(C=C)=C/C=C(\C)F.CC.CC.CC |
52,528,640 | CC(C)N(CC(=O)NC1CCCC1)C[C@@H](O)COc1cccc2ccccc12 |
70,643,381 | CCCCOc1ccc(/C=C/c2cc(F)cc3c2OC(C)(C)C3)cc1 |
28,833,614 | C[C@@H](NCc1cc(Br)cs1)c1cccc(Cl)c1 |
4,344,800 | COc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1OC |
57,013,757 | COc1cc(C)c(O)c(Br)c1 |
1,016,578 | Cc1c(Cl)cccc1NC(=S)NC(=O)c1cncc(Br)c1 |
156,854,226 | NCCNC(=O)c1ccc(F)cc1NC(=O)Nc1cc(F)cc(F)c1 |
54,207,727 | CCCCC(CC)CCC(CCC(CC)CC)OC(=O)n1cncn1 |
87,293,409 | NCCCC[C@@H](NO)C(N)=O |
131,783,864 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
51,669,485 | O[C@@H]1[C@H](O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1 |
158,009,826 | COc1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1S(=O)(=O)NC1CCC1 |
118,692,520 | CC1(C)CCCC(CC(=O)Nc2nc3ccc(Cl)nc3n2C2=CC=C2)O1 |
153,375,429 | CC(C)(C)c1cc2ccnc-2cs1 |
143,710,673 | COc1cccc(-c2cccc3c2CC[C@H](c2cccc(OC(F)(F)C(F)F)c2)N3CCC(F)(F)F)c1 |
2,345,728 | O=c1nc2n(c3scc(-c4ccccc4)c13)Cc1ccccc1C2=C(O)c1ccccc1 |
10,811,102 | CCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
97,613,079 | Cc1ccc(CNC(=O)N(C)C[C@H]2CCCC[C@@H]2O)cn1 |
100,525,423 | Cc1ccc(C[C@H](Oc2ccccc2C)C(=O)O)cc1 |
168,209,528 | Cc1nc(N2CC3(CCN(c4ncc5c(I)nn(C6CCCCO6)c5n4)C3)C2)cc(C(F)(F)F)n1 |
53,011,890 | Cc1ccccc1-c1noc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3sccc32)n1 |
125,076,550 | COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)cc1 |
170,658,174 | c1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc7ccccc7c6)c6oc7ccccc7c56)ccc5ccc2c3c54)cc1 |
20,328,562 | O=C(NCCC1CCCC1)c1cnc(Br)s1 |
162,074,146 | Nc1ncc(-c2cnn(C3CCNCC3)c2)c2cc(-c3cccc(C4=NN=NC4)c3)oc12 |
58,962,110 | CC(OCCCl)OC(=O)C(C)(C)C |
163,835,358 | C=[C-]C#C[C-]1CC1=C.[U+2] |
153,544,595 | CC1=CC2=C(CC1C)CN(C)C2=O |
164,795,290 | c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)S3)cc1 |
7,271,060 | COc1ccc(/C(C)=N\NC(=O)[C@H]2C[C@@H]2c2ccccc2)c(OC)c1 |
87,443,856 | CC(C)(/C(N)=N/C1C2CC3CC1CC(CO)(C3)C2)[N+]1(C#N)CCN(c2ccc(C(F)(F)F)cn2)CC1 |
59,760,508 | Fc1ccc(-n2c3ccccc3c3cc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(F)c(F)c4)ccc32)cc1F |
97,326,108 | CC[C@@H](CS(=O)(=O)c1ccccc1)Nc1ncccn1 |
87,336,050 | CNC[Si](Cl)C(C)C |
53,767,084 | C=CC(=O)OCCOCC(OCC)OCCCC |
89,834,955 | Cn1cc(-c2nc(N)c(C#N)c(-c3ccc(OC(F)(F)F)c(Cl)c3)c2C#N)cn1 |
171,066,599 | OCCCCNCc1ccc(-c2ccccc2)c(Cl)c1 |
142,193,978 | CCC1CCNCC1.NC(=O)c1cc2c(cn1)sc1ccccc12 |
159,568,274 | C=[n+]1[c-]ccc2[n-]c(=C3[N-]C(C(=O)O)CS3)[s+]c21.C=[n+]1c(=C2[N-]C(C(=O)O)CS2)sc2ncccc21.C=[n+]1ccc2nc(=C3[N-]C(C(=O)O)CS3)sc2c1.C=[n+]1cccc2sc(=C3[N-]C(C(=O)O)CS3)nc21.O=C(O)C1CSC(c2nc3cccnc3s2)=N1.O=C(O)C1CSC(c2nc3cccnc3s2)=N1.O=C(O)C1CSC(c2nc3ccncc3s2)=N1.O=C(O)C1CSC(c2nc3cnccc3s2)=N1.O=C(O)C1CSC(c2nc3ncccc3s2)=N1.[... |
137,352,470 | C[C@H]1COc2c(N3CCN(c4ccncn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 |
11,956,952 | Cc1cccc(-n2cc(C)ccc2=O)c1 |
146,491,399 | CN1c2c(oc3ccccc23)C(c2ccccc2)=NC1c1cccc2c1C1=CC(n3c4ccc(-c5ccccc5)cc4c4c5ccccc5ccc43)=CCC1O2 |
155,456,722 | CC1(C)O[C@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H](n3cc(Br)cn3)[C@H]2O1 |
118,060,850 | COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CCCC1)C3 |
10,446,564 | CCCC(=O)NC1Cc2cccc3ccc(OC)c(c23)C1 |
67,265,220 | O=C(O)Cc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
156,218,379 | Cc1ccc(N2C[C@@H](C)N(C(=O)Nc3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)C[C@@H]2C)cc1Cl |
142,042,399 | CN.O=CC(=O)c1c(CCCO)c(Cc2ccccc2)n2cccc(OCc3ccccc3)c12 |
89,467,468 | COC(=O)c1c(C)ccc(CNC(=O)OC(C)(C)C)c1Cl |
166,741,960 | c1ccc(-c2nc(-c3cccc(-c4cccc5oc6ccccc6c45)c3)nc(-c3cccc4c3oc3ccccc34)n2)cc1 |
97,107,435 | COc1cc(C)cc(CN[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c1 |
665,336 | CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1 |
71,342,250 | CCCC(=S)OCC[N+](C)(C)C |
95,372,795 | CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)[C@H](C)CC)C(=O)O |
6,463,010 | COC(=O)Cn1c(=O)c2c(nc3n(C4CCCC4)c(C)cn23)n(C)c1=O |
156,095,549 | CCS(=O)(=O)c1cc(-n2nccn2)cnc1-n1ncc2ccc(C(F)(F)F)cc2c1=O |
125,753,602 | CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/NC(=O)c3ccc(I)c(OC)c3)c2-c2ccccc2)cc1 |
89,116,234 | CCOC(=O)c1cc(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OCC)cc1OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
124,160,826 | C/C(C#N)=C\C(C)N1CCN2C(=O)CC[C@@H]2C1 |
167,641,420 | CC(C)C[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)B(O)O |
161,198,062 | c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6sc5c34)nc3ccccc23)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)c2ccccc2c2c3ccc3oc4ccccc4c32)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)c2ccccc2c2cc4c(cc32)sc2ccccc24)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)c2ccccc2c2ccc4c... |
126,099,819 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br |
154,251,899 | COc1cc(C(=O)c2ccc(O)c(C)c2O)ccc1O |
40,444,190 | CC1=C(C)C[C@@H](C(=O)NNC(=O)c2ccc(Br)o2)[C@@H](C(=O)O)C1 |
45,195,466 | CSCCC(=O)N1CCCC1C(=O)Nc1cccc(-n2cccn2)c1 |
124,985,772 | Cn1nccc1CN1CCO[C@@H](c2cccc(-c3cncnc3)n2)C1 |
68,583,785 | CCCc1cc(C(CC)c2ccc(O)cc2)ccc1O |
134,593,393 | Cc1c(C2=C(OC(=O)C(C)(C)C)c3ncccc3C(C)(C)[S+]2[O-])cccc1N(C)S(C)(=O)=O |
141,387,518 | c1ccc2c(c1)OC[C@H](c1ccc(CN3CCCCC3)cc1)O2 |
92,182,609 | CCOc1c(Br)cc([C@H]2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1OC |
166,773,924 | Cc1cc(Nc2nc(NC3CC4CC[C@@H](C3)N4CCC#N)cc3[nH]cnc23)n[nH]1 |
156,273,215 | Cc1ccc2c(c1)Oc1cc(C)ccc1C(Cl)=N2 |
121,463,942 | COc1cc(OC)cc(C(c2cc(OC)cc(OC)c2)[C@H](C)OC(=O)[C@H](C)N)c1 |
138,705,708 | CC(C)C1=CC=CC2=c3c(O)cccc3=C3NC=C4CCCC12N43 |
2,113,138 | O=[N+]([O-])c1cc2c(c(COc3ccc(-n4cnnn4)cc3)c1)OCOC2 |
170,415,629 | COc1ccc(F)cc1C(=O)NCc1cc(F)c(-c2nn(C3CCCC3)c(N)c2CN)cc1F |
14,680,471 | CCCCCC/C=C/CCC(=O)CCCCCCCCCC |
118,490,229 | COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N(C)CC3CCCN3)n(C)c2=O)cc1 |
14,699,229 | CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1CC(Br)=NO1 |
54,484,899 | Cc1[nH]c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1CCNCC1=C2C=CC=CC2N(C)C=C1 |
3,015,125 | CC(=O)c1cc2cccc3ccc4cccc1c4c32 |
169,629,233 | CC(=C/N)/C=N/C(C)(C)C(=O)Nc1ccc(C(F)(F)F)cc1N1CCc2ccccc21 |
23,192,295 | CCCCC(CC)Cc1cccc(C(=O)OC)c1CC(CC)CCCC |
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