CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,748,009 | CC(CN(C)C)N(C)CC(C)N(CCN(C)C)C(C)CN(C)C |
70,689,886 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(C)=O |
92,147,322 | COc1ccc(C2(O)C[C@H]3CC[C@@H](C2)N3C)cc1 |
724,569 | Cc1cc(C)nc(SCc2c(Cl)ccc(Cl)c2Cl)n1 |
170,635,409 | Cc1ncc(NC(=O)C2CN(C3CCCC3(C)C)C2)cc1NC(=O)c1cnn2cc(-c3cnn(C)c3)ncc12 |
126,282,874 | COc1c(Br)cc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O |
139,937,427 | COC(=O)C(O)CCCCCc1ccc(OCc2ccc(F)cc2F)cc1 |
118,421,020 | C=CCC(CC=C)(CCCC=CCCCC)n1c(=O)[nH]c(=O)[nH]c1=O |
91,905,570 | COc1ccc(C(=O)N2CCC(c3noc(-c4ccncc4)n3)C2)cn1 |
66,987,685 | CCCCCCOc1ccc(-c2c(Br)ccc3c2C(c2ccc(OCCCCCC)cc2)c2cccc(Br)c2-3)cc1 |
136,123,139 | CCCNC(=O)c1nnc(-c2cc(C(C)C)c(OC)cc2O)n1-c1ccc(CN2CCN(CC)CC2)cc1 |
638,053 | C1C[C@@H]2C[C@@H]2C1 |
165,121,305 | O=C(O)C[C@@H](CO[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cccc([C@H]2CCOC2)c1 |
118,064,960 | COC(=O)[C@H](CCCCCCCCCC(=O)O)NC(=O)COCCC(=O)O |
161,118,621 | CCCC(OC(=O)[C@@H](C)c1ccc2cc(C)ccc2c1)O[N+](=O)[O-].Cc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1 |
70,111,010 | CCCCC1C(=O)OCC(c2ccccc2)C1C |
21,087,970 | c1ccc2c(c1)cc1cc3c(cc4cccc5cccc3c54)c3cccc2c13 |
58,440,424 | C=S1(=O)CCN(C(=O)c2ccc(CC)cc2)CC1 |
41,411,758 | O=C(N[C@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 |
54,213,590 | BrCCCCOc1c(Br)cc(OCC=C(Br)Br)cc1Br |
46,385,299 | CCOC(=O)CCNC(=O)Nc1ccc2sc(NC(=O)CC)nc2c1 |
89,807,757 | COc1cc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)ccc1Cl |
124,389,913 | Cc1ccc2c(c1)C(=O)[C@@H](C)O2 |
163,946,197 | C=Cc1ccccc1C(C)(C)CC(O)(C(=O)O)C(F)(F)F |
2,394,205 | O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(c2ccccc2Cl)CC1 |
23,120,499 | CCCCCCCCCCCCCCCCOCC(O)C(CC(O)CO)SC(CC(O)CO)C(O)COCCCCCCCCCCCCCCCC |
134,380,838 | C=P(C)(C)CC(C)C1OC(n2cnc3c(=S)nc(C)[nH]c32)[C@H](O)[C@@H]1O |
59,001,604 | O=C(O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)C3CCCCC3)sc12 |
46,265,517 | CCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1cccc(C)c1 |
130,289,781 | CC1(C)c2ccc3ccccc3c2-c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc3c21 |
28,640,975 | Cc1cnc(-c2csc3ccccc23)nc1N |
155,016,240 | CC/C(=C/CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccccc1OC |
129,104,990 | CCOC(=O)C1CC=C(c2ccc(OCC3CCN(c4ncc(CC)cn4)CC3)nc2)CC1 |
170,653,019 | CC(C)c1ccccc1-c1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2cccc(-c3cc(-c4ccccc4-c4ccccc4)c4ccccc4n3)c2)cc1 |
9,962,795 | O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 |
156,021,180 | CCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C |
161,582,552 | C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CC1)N(C(=O)c1c[nH]c3cc(O)c(O)cc3c1=O)CC2 |
10,295,794 | Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCc2ccc(F)cc2)o1 |
153,828,638 | Cc1[nH]c(-c2ccccc2)c(CN2CCN(c3ccccn3)CC2)c1-c1cnccc1C(N)=O |
2,383,435 | CCc1cccc(C)c1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1-c1cc(C)ccc1C |
154,597,105 | c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(C5(c6cccc(-c7ccccn7)c6)c6ccccc6-c6ccccc65)c4)n3)c2)cc1 |
154,968,748 | C1=C(C2=NC(c3cccc4ccccc34)N=C(c3cccc4oc5c(c34)-c3ccccc3CC5c3ccc(-c4ccccc4)cc3)N2)CCC=C1c1ccccc1 |
4,779,133 | Cc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1 |
157,802,587 | Cc1ncc(-c2ccc(S(=O)(=O)C(C)CCN(C)C)cc2)nc1-c1nnc(-c2ccccc2F)o1.[H][H] |
46,184,661 | CN(C)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCCOCCOCCOCCCNc3ccc(O)c4c3C(=O)c3c(O)ccc(NCCN(C)C)c3C4=O)c1C2=O |
166,655,242 | [H]/N=C(/S/C(N)=N/c1ccc(F)cc1N(CC#N)N=O)C(F)F |
18,524,439 | COc1cccc(Nc2nc(C)c3nnn(-c4cccc(OC)c4)c3n2)c1 |
89,473,603 | CC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2ccccc2)CC1 |
142,606,024 | CC(=O)Nc1nc(C)c(C2C=CC(Cl)=C(S(=O)(=O)NCCO)C2)s1 |
138,662,371 | Cc1cc(N)c(N)cc1C(=O)N1CCCC1 |
98,099,151 | COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 |
7,071,902 | O=C(Nc1cccc2ccccc12)[C@H]1C[C@H]1c1ccccc1 |
142,429,579 | CC(S[Si](C)(C)C)S[Si](C)(C)C |
138,542,288 | CC1CN(c2cc(Br)c([N+](=O)[O-])cc2Cl)CCN1C |
17,638,183 | CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 |
167,142,972 | CCC(C)Oc1cc2nc(C34COC(CF)(C3)C4)cn2cc1C(=O)N/C(C)=C/C=C\N(C=O)C1CC1 |
73,931 | S=C=Nc1ccc(-c2ccccc2)cc1 |
45,818,082 | COc1ccc(S(=O)(=O)NC2CCN(C(C)=O)CC2)cc1F |
68,086,777 | CCOC1=CC2=C(CC)C[C@@H]3[C@H](CC[C@]4(C)C(c5cncc(C(F)F)c5)=CC[C@@H]34)[C@@]2(C)CC1 |
125,748,102 | COC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)c3ccc(I)c(OC)c3)c2C)cc1 |
153,711,982 | C=C(C)/C(O)=N/CCCCCCCC |
144,983,247 | Nc1c(SNc2ccccc2)c2nccnc2n1C1CCCCC1 |
124,967,123 | Cc1nc2sccn2c1CN1CCC2(CC1)OCCC[C@@H]2O |
67,826,116 | CCC(C)C(=O)c1ccc(-c2ccccc2CCC(C)C(=O)O)cc1 |
53,219,344 | Oc1ccc(-c2cc(F)ccc2O)c(F)c1 |
10,943,937 | c1ccc2c(c1)ncc1[nH]c3ccccc3c12 |
118,183,953 | CN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C12CCN(S(=O)(=O)N(C)C)CC2 |
139,820,998 | CCCCN(C)C(=O)CCCCCC#Cc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1 |
141,753,145 | COCc1ccc2nc(-c3cc(C)cc4nc(COC)cnc34)sc2c1 |
140,775,980 | C=C(CN)N[C@@H](CC(C)C)CC1(C(N)=O)CC(C)CCC1C(C)C |
87,580,898 | Cc1ccc(S/C(C(=O)c2ccc(Cl)cc2)=C(/I)c2c(F)c(F)c(F)c(F)c2F)cc1 |
3,229,690 | COc1ccc(CN(Cc2cc3c(C)ccc(C)c3nc2Cl)C(=O)c2ccccc2F)cc1OC |
60,090,685 | CCCC/C=C\c1ccc(Br)c(/C=C\CCCC)c1 |
154,191,201 | CCNc1nc(Nc2ccccc2)cc(NC2CCCCC2)n1 |
136,240,869 | COC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)/C(C)=C/C=C(\C)CCCC(F)(F)F)c(=O)o1 |
156,695,606 | CN1C=CC(Br)=CC1O |
146,251,601 | C[C@H](Oc1cc(-c2cnn(C3CCN(C(C)(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl |
88,595,320 | O=C1CCC(C(=O)OC2OC(=O)c3ccccc32)(N2OC[C@H](NC(=S)C/C=C/Cl)C2=O)O1 |
125,722,305 | CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 |
66,669,041 | C=CCNc1ccc(N)c(C(C)=O)c1 |
144,542,708 | CC(C)CC(C)(C)OC(=O)c1ccc2c(c1)CCC(C(=O)OC(C)(C)CC(C)(C)C)C2 |
141,959,002 | CCC(=O)CCC/C=C(/c1cc(C)c(COC)c(C(=O)CC)c1)C1C=C(C(O)CC)C(C2CCC2)=C(C)C1 |
59,103,103 | CC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1ccn(C(C(=O)N2CCCC2)c2ccccc2)c1 |
87,300,565 | CCNC(=O)Nc1nc2c(F)c(-c3cnc(N4CCNCC4)nc3)cc(-c3ncccc3F)c2s1 |
88,359,838 | C/C=C\OCC(C)O |
158,595,401 | COC1CC(COCCCC(=O)Oc2ccc3c(c2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3N(C)C(=O)CN(C)CCCOC(C)(C(F)(F)F)C(F)(F)F)N(C)C1 |
70,180,035 | Cc1cc(C(=O)O)nn1C(C)(C)C.NC(=O)c1ccc(Cl)cc1 |
164,898,658 | CCCCCCCCCCCCCCCSc1nc(OCCCN2CCN(C)CC2)nc(SC(CCCCC)CC(=O)OCCC)n1 |
157,794,267 | CC(=O)OC(=COC(=O)CC(C)C)C1=CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C |
68,146,138 | C=CCc1cccc(/C=C/c2ccc3ccccc3n2)c1CC=C |
153,594,797 | O=C(c1cccnc1CCO)N1CCOCC1 |
12,692,803 | C=CCOS(=O)OCC=C |
100,540,855 | CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O |
25,593,249 | O=C(C[C@H]1OC(=O)c2ccccc21)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 |
146,399,000 | NC12CC(Nc3cccc4c3CCNC4)(C1)C2C1CN(c2cccc3c2CCNC3)C[C@H]2CCCN12 |
70,382,718 | C=C[C@@H](C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)OC(=O)[C@H](Cc1ccccc1)NC(=O)O)C(C)C |
89,812,164 | CC(C)(C)OC(=O)NCC[C@H](O)C(=O)NC1[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C2O)C(O)C(O[C@H]2O[C@H](CNC(=O)OC(C)(C)C)CCC2NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O |
126,256,514 | CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2OC)C(=O)NC1=S |
144,490,189 | CC.Cc1ccccc1N(c1c(C)ccc2c1Sc1ccccc1S2)C1CCCCCCC1 |
93,513,152 | C#C[C@@H](Cl)[C@H](C)NC(=O)OC |
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