CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
168,392,152 | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y... |
25,015,807 | Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCOCC2)n1 |
89,495,822 | C[N+](C)(C)C(CS)C(=O)NCCCCCCCCCCCC(=O)O |
142,133,248 | CC.COc1cc(CS/C(=N/C2CCCCC2)N(C)N)cc(Cl)c1O |
142,371,659 | CC.CC1(O)CNC1.[H][H] |
59,490,598 | Cc1ccc(S(=O)(=O)N2CCc3c(cnc4[nH]ncc34)C2)c(C)c1 |
153,877,979 | CCOc1cc(N)ccc1-c1cc2ccccc2nc1CN1CCCN(C)CC1 |
124,593,791 | N[C@@H]1CCCN(C(=O)c2occc2CSc2ccccc2)C1 |
125,997,031 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1 |
146,667,453 | COC(=O)c1cccc(N2CCCS2(=O)=O)c1Cl |
159,166,880 | COc1cc2c(ccc3occ(-c4ccccc4)c(=O)c32)cc1C.COc1ccc2ccc3occ(-c4ccccc4)c(=O)c3c2c1OC.Cc1ccc2c(ccc3occ(-c4ccccc4)c(=O)c32)c1C.O=c1c(-c2ccccc2)coc2ccc3c(O)c(O)ccc3c12.O=c1c(-c2ccccc2)coc2ccc3c4c(ccc3c12)OCCO4.O=c1c(-c2ccccc2)coc2ccc3cc(O)c(O)cc3c12.O=c1c(-c2ccccc2)coc2ccc3ccc(O)c(O)c3c12 |
43,071,884 | CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCOc3ccccc32)c1 |
87,934,285 | COCCOCCOO[Si](OOCCOCCOC)(OOCCOCCOC)OOCCOCCOC |
159,058,071 | C/C=C/[N+]1(C)CCCC1.C=C(C)C(=O)OC1CC(C)(C)[N+](C)(C)C(C)(C)C1.C=C(C)C(=O)OC1CC(C)[N+](C)(C)C(C)C1.C=C(C)C(=O)OC1CC[N+](C)(C)CC1.C=C[N+]1(C)CCCC1.CC/C=C/[N+]1(C)CCCC1.CCCC[N+]1(C)CCCC1.CCCC[N+]1(CC)CCCC1.CCCC[N+]1(CCCC)CCCC1.CCC[N+]1(C)CCCC1.CCC[N+]1(CCC)CCCC1.CC[N+]1(C)CCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCNCC1.C[N+]1(C)CCO... |
146,586,314 | CCCCCCCC(C)(C)N.COP(=O)(OC)OC |
2,196,905 | Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1C |
143,405,999 | CC(NC(=O)c1cc(C(=O)N[C@H](CN[C@@H](C)C(=O)CCCCC2CC2)Cc2cscn2)cc(N(Cc2ccc(Br)cc2)S(C)(=O)=O)c1)c1cccnc1 |
124,743,570 | COC(=O)[C@H](NC(=O)C[C@@H]1CCCCNC1=O)c1ccc(C)c(C)c1 |
100,484,191 | Cc1ccccc1CN(C(=O)COc1ccccc1C(C)C)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 |
125,733,066 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC |
141,623,958 | c1ccc2cc3c(ccc4cccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)c43)cc2c1 |
21,545,141 | Nc1ccccc1C(N)c1ccccc1N |
124,373,207 | Cc1nc([C@H]2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)ncc1C(=O)NCc1ccccc1 |
40,201,477 | COc1ccc2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)sc2c1 |
125,146,746 | Cc1cc(COc2ccc(C(=O)N3CC[C@@H](CN)C3)cc2Br)no1 |
170,075,471 | CCOC(=O)c1c(CN=C(N)N)n(C)c2cc(-c3cc(F)cc4c(C(C)/N=C(\N)n5cccn5)cccc34)ccc12 |
99,991,061 | COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2coc3ccccc3c2=O)CC(=O)O4)cc1O |
67,831,451 | CCCCc1oc2ccccc2c1C(Cc1ccc(OCCN(CC)CC)cc1)C(C)(C)C(=O)O |
96,807,730 | Cc1ncc(C[S@+]([O-])c2ccc3c(c2)OCCCO3)s1 |
137,655,328 | COC(=O)c1ccc(Nc2nccc(-c3ccc(OC)cc3)n2)cc1 |
166,995,801 | CC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)n4)cccc32)c2ccccc21 |
76,322,350 | CC1(C)C[C@H](OCCS)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3 |
71,181,052 | COc1cccc(-c2ccc3nc(-c4cccnc4)nc(N4Cc5ccccc5C4=O)c3c2)c1 |
66,568,899 | CC(C)[C@H](N)C(=O)NCC(=O)c1cnccn1 |
100,766,486 | COc1ccc(OC)c(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c1 |
134,517,249 | CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4n(-c4ccc(-c5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccc(Cl)cc5)cc4)c3cc21 |
144,325,319 | CNN(C)[S+]([O-])c1cc(C(=O)OC)cc([N+](=O)[O-])c1Cl |
92,448,418 | C[C@@]12CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2 |
66,712,174 | CC(C)(C)OCc1cccc(-c2ccc3cnc(=O)[nH]n23)c1 |
163,594,219 | Fc1ccc(C(c2ccc(F)cc2)N2CCN(I)CC2)cc1 |
122,659,210 | CC/C=N\OCCC |
136,878,094 | COc1cccc2c1O[C@@H](c1cccc(OC)c1OC)N1N=C(c3cc(Cl)ccc3O)C[C@H]21 |
158,973,919 | C.C.C.C.C.C.CC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1.CC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.CC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)C(C)c1nc2ccccc2[nH]1.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCC2CCCC2)cc1)C(=O)O.CC(C)(C)OC(=O)NC(C... |
87,677,073 | CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(/C=C/CCCSC(C)(C)C)oc3C)cc2C1C(=O)O |
58,907,515 | C[C@H](Cc1cccc(CCC(=O)N2CCc3ccccc3C2)c1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(NC=O)c1 |
159,520,793 | NC(=O)C(N)=O.NC(=O)CC(N)=O |
171,067,828 | CC(C)(C)OC(=O)NC1CC(COCCOc2cc(-c3cn[nH]c(=O)c3)cc3c2cnn3PI)C1 |
75,456,083 | N#Cc1cc(NC(=O)C(=O)NNC(=O)c2ccccc2)ccc1Cl |
167,149,299 | CC1(C#N)C=Cc2c(c3cc(C#N)ccc3n2-c2cc(-c3ccccc3-c3ccc(C#N)cc3)cc(-n3c4ccccc4c4cccnc43)n2)C1 |
97,503,226 | Cc1ccc(NC[C@H]2CO[C@]3(COCCN(Cc4ccccc4)C3)C2)nn1 |
142,769,556 | C=CCCCCCC=CCN(CC=CCCCCCC=C)C(C)(C)C |
89,800,002 | CCCCCCCCN(CCCCCCCC)CCC[C@@H](C)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)[C@]12C |
89,275,600 | COc1ccc2c(c1)/C(=C\C1=C3CCC=CC=C3C=C1)C(=O)N2 |
56,746,576 | CCN1CCN(Cc2cc(C(=O)NCc3cc(C(C)(C)C)n[nH]3)no2)CC1 |
155,141,163 | CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NCCNc4cccc5c(S(=O)(=O)O)cccc45)cc3)cc2)cc1 |
118,894,324 | CC[C@@H](NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C)c1ccc(C#N)cc1 |
118,147,504 | O=C(OCc1ccccc1)[C@@H]1C[C@@](O)(CO)CN1 |
142,310,487 | FC(F)=C(F)C(F)(F)N1CC(C(F)(F)F)OC(C(F)(F)F)C1 |
99,858,526 | COc1ccc(OC)c([C@@H]2C[C@@H]2C(=O)N[C@@H]2CC[C@@H](N(C)C)C2)c1 |
72,860,956 | COc1cccn(CC(=O)N2CCN(S(C)(=O)=O)CC2)c1=O |
18,987,429 | CN(CCc1nc(-c2cn(C)c3ccccc23)no1)C1CCCCC1 |
158,550,506 | CC[C@H](C)[C@@H](C)/C=C/C/C(C)=C/C(=O)OC.CC[C@H](C)[C@@H](C)C=O.COC(=O)/C=C(\C)CCS(=O)(=O)c1nnnn1-c1ccccc1.PP(P)P(P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P |
94,030,668 | Cc1ccc(CNC(=O)N[C@H](C)CN2CCOCC2)s1 |
67,450,691 | Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(C2CCOC2)c1 |
57,410,678 | O=C(NN1CCCCC1)c1cnc(Nc2cc(F)cc(F)c2)c2ccccc12 |
45,801,334 | O=C(NCCCn1ccnc1)NCC(c1ccco1)N1CCCCC1 |
126,482,911 | CCO[P+]1(O)OCC(COC(=O)[C@H](N)Cc2cn(C)c3ccccc23)O1 |
92,158,172 | CC(C)=CCC[C@@]1(C)OCC(C)(C)[C@H](C(C)C)O1 |
70,981,091 | COC(=O)[C@@](C)(Oc1nc(NCc2ccc(OC)cc2OC)ccc1[N+](=O)[O-])c1ccccc1 |
19,016,919 | CCOc1c(C)ccc(C(=O)SCC)c1C |
68,014,884 | O=c1ccn(C2CCN(C3CC=CC=C3OC(F)(F)F)CC2)nc1-c1ccnn1-c1ccccc1 |
51,000,991 | COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCCC1 |
68,457,650 | CC(C)(C)NC1(C)CN(C(c2ccccc2)c2ccccc2)C1 |
132,034,246 | CC(C)C(/C=N/N=C\C=C\N1CCNCC1)=N/C(=C\N)N1CCN(C(C)C)CC1 |
9,098,899 | CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cccc(F)c2)ccc1C |
6,225,744 | Cc1c(CC(=O)NCCc2ccc(Cl)cc2)c(=O)oc2cc(O)cc(O)c12 |
148,096,394 | O=C(O)CCCCCNC(=O)C(=O)C1=CC2CCCc3cccc1c32 |
19,892,840 | C=C(NC=O)c1cc2[nH]ccc2cc1O |
89,953,464 | Cc1c(O)c(=O)ccn1[C@H](CO)C(C)C |
57,691,451 | C=Cc1ccccc1COCc1ccc(OC)c(OC)c1 |
20,730,029 | CC(=O)Nc1ccc(OC(c2ccc([N+](=O)[O-])cc2)C(O)CO)cc1 |
16,034,983 | Cc1cc(Sc2cc(C#Cc3ccccc3)cc(OCC3CCCC3)c2)ccc1OCC(=O)O |
57,620,832 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)Cc3ccccc3)[C@@H]2N(C)C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C |
71,094,187 | CCC(C)(C)C(=O)C(=O)NCCCCCC(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCc2cnc3nc(N)nc(N)c3n2)c1 |
95,572,534 | O=C(NC1(C(=O)O)CCCCC1)[C@H]1CC(=O)N(Cc2ccccc2)C1 |
98,257,174 | O=C1[C@@H]2N=NN(Cc3nc(-c4ccccc4Cl)no3)[C@H]2C(=O)N1c1ccccc1 |
165,341,823 | CCOC(=O)c1c(C(F)F)ncc(CCl)c1F |
100,466,742 | CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O |
87,567,910 | CCOP(=O)(OCC)C(F)(F)c1ccc(/C(=N\N)S(=O)(=O)c2ccccc2)cc1Br |
89,634,905 | C=C(/C=C/C=C/C=C1/N(C)c2ccccc2C1(C)C)C(C)(C)c1ccccc1C |
118,006,157 | O=c1[nH]c2ccc(I)cc2c(O)c1Cc1ccc(-n2cncn2)cc1 |
146,420,765 | Cc1cnc(OC2CC(F)(F)C2)s1 |
144,851,642 | CC(C)(C)n1nnnc1C(c1ccccc1P)N1CCc2sccc2C1 |
124,823,935 | Cc1cc([C@H](C)NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c(C)s1 |
129,179,398 | O=C(c1ccccc1-n1nccn1)N1CC2CN(c3nc4cc(C(F)(F)F)ccc4o3)CC2C1 |
168,410,926 | C[Si](C)(C)c1ccc(N(c2ccc(F)cc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccc(F)cc4)c4ccc([Si](C)(C)C)cc4)c4ccccc4c2-3)cc1.C[Si](C)(C)c1ccc(N(c2ccc(F)cc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccc(F)cc4)c4ccc([Si](C)(C)C)cc4)c4ccccc4c2-3)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccc4ccccc4c2)c2cc(N(c4ccccc4)c4ccccc... |
168,293,108 | C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)NCCC)cc23)ccc1C |
97,627,393 | CO[C@@H](C)CN1C[C@H](C(=O)O)CC1=O |
169,741,700 | Cc1cc(C(F)(F)F)nc(Cl)c1CC1CN(C(=O)O)CCN1C(=O)O |
17,114,701 | COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c(F)c1F |
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