CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
121,214,279 | CC(C)n1[nH]c(-c2ccncc2)cc1=O |
89,876,613 | O=S(=O)(c1ccc(Cl)cc1)C12CCC(=C3CC3)C[C@@H]1COc1c(F)ccc(F)c12 |
144,242,515 | CC(O)CCCC(=O)OCC1OC(O)C(O)C(O)C1O |
97,537,876 | C[C@@H](OC(=O)/C=C\c1cnccn1)C(=O)Nc1ccc2ccccc2c1 |
41,165,133 | C[C@@H](NC(=O)Cc1csc(NC(=O)C2CC2)n1)c1ccccc1 |
19,017,750 | C=CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1csc(C)c1C(=O)O |
59,583,676 | C=CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)CBr |
100,424,320 | CC(C)CSc1nnc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)s1 |
93,236,109 | CCOC(=O)CCN[C@@H]1CCCC[C@H]1C |
126,271,747 | CCOc1ccc(NC(=O)/C(C#N)=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)cc1 |
144,521,544 | CNC1C=CCC(OC)C1 |
92,475,465 | CCN1C(=O)C[C@H](N2CCC(C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)C1=O |
123,289,144 | CCC(=O)NCCN1C(=O)C(C)(c2cccc(O)c2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.Cc1cccc(C2(C)Oc3cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cc3N(CCNC(=O)OCc3ccccc3)C2=O)c1 |
2,380,690 | C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1 |
87,302,774 | CCCCCCCCCCOc1ccccc1/C1=C2\C=CC(=N2)/C(c2ccc(Oc3c(CN(C)C)cc(CN(C)C)cc3CN(C)C)cc2)=C2/C=CC(=N2)/C(c2ccccc2OCCCCCCCCCC)=C2/C=CC(=N2)/C(c2ccccc2OCCCCCCCCCC)=C2/C=CC1=N2 |
137,032,318 | C[C@H](Cc1ccc2c(c1)OCO2)CN1CCc2c(nc(N3CCC[C@H](C)C3)[nH]c2=O)C1 |
139,308,545 | O=C(Cc1ccc(C2CCOCC2)s1)Nc1ccc(-c2cnc(C3CN(c4ccc(CC(=O)Nc5ccc(-c6cnccn6)cn5)s4)CCO3)cn2)cn1 |
11,248,095 | O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)c(F)cc1-2 |
155,588,880 | CCOC(=O)c1cc(OC[C@H](O)COc2cc(C(=O)OC(C)(C)C)cc([N+](=O)[O-])c2Cl)c(Cl)c([N+](=O)[O-])c1 |
5,931,445 | CN(C)c1ccc(/C=N\NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 |
143,471,986 | CC.CC.CCc1ccc(OCC/C=C/c2cccc(C)c2)cc1 |
130,276,339 | Cc1cc(CC(=O)N(C)C)ccc1[N+](=O)[O-] |
122,632,866 | COCCn1nc(C)c(N=O)c1C |
118,966,148 | C=CC=COC1CCCc2cc(C)ccc21 |
97,174,270 | CC(C)(C)OC(=O)NC[C@H]1CCCCN1c1nc2ccccc2o1 |
137,472,156 | CC(C)CC(C)(COc1ccc(-c2ccnc(Nc3nccs3)c2)cc1Cl)NC(=O)OC(C)(C)C |
153,861,751 | Cn1nc(C(F)(F)F)c(C(N)=O)c1-c1c(F)cccc1-c1ccc(Cl)c(Cl)c1 |
124,247,847 | NC[C@H]1OCCc2cn(Cc3ccccn3)nc21 |
168,782,338 | Cc1cnc(-n2c3ccccc3c3ccc(Oc4[c-]c(-n5c[n+]6c7c(cccc75)-c5ccccc5-c5ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc5-c5cccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c5-6)ccc4)cc32)cc1C.[Pt] |
118,889,836 | CCC[C@H](CO)CCCCCN(C)C |
70,354,398 | CC(c1cnc(NCCSCc2ccc(CN(C)C)o2)nc1)c1cc[nH]c(=O)c1 |
157,150,264 | C.C=CC(C)C.CC(C)(C)C.CC(C)(C)CCCO.CC(C)(C)CCCO.CC(C)(C)c1ccc(Br)cc1.CC(C)C.CC(C)CCS.CC(C)Cc1ccccc1.CCCCCC(C)C.COc1cc(C(C)(C)C)cc(OC)c1OC.COc1ccc(C(C)(C)C)cc1 |
92,219,856 | CC(C)CO[C@H]1OCCC[C@H]1[C@H](OCC(C)C)C(C)C |
136,477,871 | Cc1ccc2c(N3CCN(C(C)(C)C)[C@@H](COCc4ccccc4)C3)nc(-c3ccccc3O)nc2c1 |
135,711,192 | COCC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(OCC(C)C)c2)cc1/N=C(\N)NC(=O)OC |
168,200,502 | CCCOCc1ccc(C(=O)N/N=C/C2C(O)=CC=C(Br)C2C)cc1 |
161,893,540 | CCC(C)c1ccc(C#N)cc1.CCC(C)c1ccc(O)c(C(=O)CO)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOC(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1C(=O)CO |
7,950,134 | Cc1cnc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cn1 |
130,387,486 | Cc1ccc(N(c2cccc(-c3ccccc3)c2)c2cc3oc4cc(N(c5ccc(C)cc5)c5cccc(-c6ccccc6)c5)c5ccccc5c4c3c3ccccc23)cc1 |
125,848,785 | CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 |
22,628,641 | C=CC(=O)OCCOc1c(Br)cc(Br)cc1CCCCCCCCCCCC |
135,247,352 | Nc1ccccc1OCc1ccc(-c2ccc3ccccc3c2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12 |
32,063,136 | O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1cccc(OC(F)F)c1 |
20,184,551 | COc1cc(OS(C)(=O)=O)ccc1-c1nc2ccc(C)cc2[nH]1 |
10,071,890 | CC(C)(C)c1coc(-c2ccc3cc(OCCCCCC(C(=O)O)C(=O)O)ccc3c2)n1 |
136,183,827 | NC(=O)c1cn2c(n1)NCC[C@@H]2CP(=O)(O)O |
70,549,266 | COCCn1c(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)n[nH]c(=O)c1=O |
90,182,652 | COC(=O)OC1/C=C\C(O)CCC(O)C1 |
30,115,269 | CCN(CC)[C@H](CN)c1ccccc1C(F)(F)F |
141,638,390 | c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-n6c7ccccc7c7cnccc76)cc5)c4ccc32)cc1 |
87,241,946 | O=C(O)/C=C\C(=O)OS(=O)(=O)O |
57,848,843 | CN(NC(=O)c1cc2c(N)nn(C(=O)OC(C)(C)C)c2s1)c1ccc(Cl)cc1 |
124,715,056 | CC(C)OC(=O)c1ccsc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2 |
59,375,134 | NC(=O)c1ccc(Br)c2c1[nH]c1cc(N)ccc12 |
145,790,898 | Cc1ccc(C)c2[cH-]c(-n3cccc3)cc12.Cl[Zr+2]Cl.c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1 |
126,597,216 | CCOC(=O)Cc1ccccc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2 |
1,357,266 | O=C(COc1ccc(Br)cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |
146,231,354 | Brc1ccc2cc(-c3nc4ccccc4c4c3ccc3ccccc34)ccc2c1 |
92,677,348 | CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(-n2ccnc2)cc1 |
134,481,486 | O=C1CCC(N2Cc3c(NCCOCCOCCOCCOCCOc4ccc(-c5ccc6c(c5)[nH]c5ccncc56)cn4)cccc3C2=O)C(=O)N1 |
171,352,139 | COc1ccc(Nc2nc3nccc(-c4cccnc4)n3n2)cc1 |
145,962,990 | O=C(CCl)Nc1ccc(-n2nc(OCCc3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1 |
5,756,714 | Cc1ccccc1N(CC(=O)N/N=C\c1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 |
46,351,846 | COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(F)cc3F)CC2)CC1 |
100,689,870 | N#CC1(c2nc(-c3ccccc3CN3CCCC3=O)no2)CCCC1 |
88,491,673 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N.CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O |
10,731,732 | O=C1C[C@H](n2cc([N+](=O)[O-])c([N+](=O)[O-])n2)[C@H]2CO[C@@H]1O2 |
95,652,917 | COc1cc(Br)cc([C@H]2NC(=O)[C@H]3CCCCN32)c1O |
19,755,571 | CC(C)(C)OC(=O)CNC(=O)C(O)C1CCCN1C(=O)OCc1ccccc1 |
19,596,169 | CC(=O)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(C)c1 |
144,100,827 | CC1CN(C(=O)CC(=O)N2CCCC3CCCCC32)C[C@@H](C)O1 |
164,837,108 | CC1(C)c2ccccc2N(c2nc(-c3ccc4ccccc4c3)c3c4ccccc4c4ccccc4c3n2)c2c1c1ccccc1c1c2sc2ccccc21 |
130,305,707 | C[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)F)cc2)C[C@@H]1n1nc(CC(=O)O)c2ccc(Cl)c(-c3ccccc3)c21 |
51,054,470 | COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O |
89,202,788 | CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)OCCCCON(O)O |
28,805,596 | CN(C)c1ccc(-c2noc(CCCN)n2)cc1 |
97,156,593 | c1ccc([C@H]2CCCN(CCNc3ccncn3)C2)cc1 |
135,925,953 | CC[C@H](C)c1ccc(OCC(=O)N/N=C/c2cc(Cl)cc(Br)c2O)cc1 |
154,624,986 | C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1 |
170,155,140 | CCC[C@@H](CCO)Nc1nc(N)nc2c(C)nn(Cc3ccc(C(=O)N4CCN(CCO)CC4)c4cccnc34)c12 |
137,428,769 | [H]/N=C/C=N\Nc1ccc(C(F)(F)C(C/C(N)=C/C=N/[H])c2ccc(F)cc2F)nc1 |
88,462,377 | COC(=O)/C=C(\C)c1cc(N=C=S)ccc1Cl |
144,498,925 | CC/C=C(/OC)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 |
69,324,465 | CCOc1ccc(CC(=O)N(Cc2nc(-c3ccc(CN4CCNCC4)cc3)no2)CC(C)C)cc1 |
91,924,588 | CC(C)c1nnc(C2CN(C(=O)CCc3c[nH]c4ccccc34)CC23CCOCC3)o1 |
126,740,952 | Cc1ncc([C@@H]2C[C@H](O)CC3(CCN(C(=O)c4ccc(OC(C)C)c(C)c4)CC3)O2)s1 |
90,239,495 | Cc1ccc(C(=O)C(C)(C)CBr)cc1 |
155,567,524 | COc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F |
118,203,882 | O=C(Nc1ccc(Oc2cc(Br)cn3nccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O |
59,333,557 | Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n([C@H]4CCNC4)c3n2)cn1 |
156,106,181 | c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6c7c(sc65)c(-c5ccccc5)nc5ccccc57)cc4)n3)c2)cc1 |
142,900,767 | Cc1ccc(N(C)CC(CN)OC=O)cc1F |
102,195,936 | C=CCN(CCc1ccccc1)C(=O)C=C |
143,520,854 | CC(=O)Nc1ccc(C2N=C(Nc3ccc(C4CCN(S(=O)(=O)C5C=CC=CC5(C)F)CC4)cc3)N=CC2C)cc1 |
169,212,952 | CC(=O)O[C@H]1[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@](C)(COCc2ccccc2)[C@H]1OCc1ccccc1 |
123,769,564 | COc1cccc(OC)c1C(=O)N1CC1C1CC(F)CC1Nc1nc2ccc(Cl)cc2s1 |
28,566,952 | CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 |
3,216,812 | CCC(=O)N(Cc1cccs1)Cc1cc2ccc(C)cc2n2nnnc12 |
156,929,861 | CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC |
67,017,154 | O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1cccc(Cl)c1 |
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