CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,774,081 | CCOC(=O)c1ccc(-c2ccc(OCCCOC(C)=O)c(-c3ccc(N4CCCC4)c([Si](C)(C)C)c3)c2)cc1 |
145,734,942 | CCCN1CCC(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@H](N=[N+]=[N-])[C@H]4OCC(=O)[C@H]43)C3CCCCC3)c2)CC1 |
143,483,115 | C#Cc1cc(Nc2ccnc(N)c2/C=C/CCC)cc(OC)c1Cl.CC.CC1CN(C)CC(C)O1.CCNC=O |
137,541,046 | O=C(O)NCCn1cnc2cc(Br)ccc2c1=O |
118,512,133 | CC(C)(C)OC(=O)C(Cc1ccc(Br)cc1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1 |
29,916,208 | CN(C)c1nc(N)nc(COC(=O)CCN2c3ccccc3Sc3ccccc32)n1 |
93,306,541 | CC(C)CNC(=O)[C@@H]1CCCCN1C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1 |
99,819,067 | CC(C)c1nc2ccc(NC(=O)N[C@H]3CCOC3)cc2s1 |
57,909,142 | CC[C@@]1(P(C2CCCCC2)C2CCCCC2)c2ccccc2-c2ccc(S(=O)(=O)O)c(C)c21 |
59,566,762 | COc1c([Si](OC)(OC)OC)ccc(C)c1C |
24,181,694 | CCCOc1cc(C)c(C(=O)OCCC(C)N2CCCC2)c(C)c1 |
168,071,374 | CCn1nncc1-c1cc(N2CCOC[C@H]2C)nc2c(Cl)nsc12 |
152,006,527 | CCC1(C(=O)Oc2ccc(/C=C/C(O)=CC(=O)/C=C/c3ccc(O)c(OC)c3)cc2OC)COC(C)(C)OC1 |
18,662,260 | CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@H](NC(=O)/C=C/c2ccoc2C)C3)c1 |
143,187,855 | CCN(C)Cc1noc(-c2ccc3c(c2)CN(Cc2ccc(OCC(F)(F)F)cc2)C3=O)n1 |
140,446,540 | [C-]#[N+]/C(C#N)=C1\C=C(/C=C/C2CC3C4C(C2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1 |
142,787,355 | CC1CNC(C)(C)CN1c1cccnn1 |
1,610,925 | COc1ccccc1[C@H](CCNCc1ccccc1)c1ccc(OC(C)C)cc1 |
164,094,163 | CCCCN(C)C[C@@H](NC(=O)C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1 |
87,910,554 | CCC(CC#CCI)OC(N)=O |
69,052,616 | CCC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2C)c1 |
118,279,107 | CCCOc1ccc(CCNC(=O)O)cc1OCCC |
97,222,897 | CO[C@H]1CCCN(C(=O)[C@H](CC(C)C)N2CCCCC2=O)C1 |
129,244,275 | NCc1cc2cc(-c3ccc(Cl)cc3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1 |
100,573,966 | CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O |
59,696,076 | C=CC(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2 |
141,128,333 | CC(C)C(Oc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1ccc(C(N)=O)cc1 |
124,575,427 | CN[C@H]1CCCN(C(=O)c2[nH]c(C)cc2C)C1 |
126,745,239 | [H]/N=C/c1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1NC(C#N)CN(C)C |
724,022 | COc1ccc([C@H]2CC(=O)Nc3cc(C)c(C)cc32)c(OC)c1OC |
132,004,082 | CNC(=O)c1cc(C(=O)NCCC2CCNCC2)cc2c1OC(CO)C2 |
118,919,541 | C=CCCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1 |
158,298,601 | O=C(O)C1CCC(C(=O)Nc2ncccn2)CC1.O=C(O)C1CCCC(C(=O)Nc2ncccn2)C1.O=C(O)CCC(=O)c1ccncn1.O=C(O)CCC(=O)c1ncccn1.O=C(O)c1ccc(C(=O)Nc2ncccn2)cc1.O=C(O)c1ccc(CCCc2ncccn2)cc1.O=C(O)c1ccc(CNc2ccncn2)cc1 |
124,276,324 | OCCCNc1nc(Nc2cccc(O)c2)cc(-c2ccccn2)n1 |
97,124,207 | NC(=O)N1CCC[C@@H](C(=O)NCc2noc(-c3ccco3)n2)C1 |
158,318,938 | C.Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21.Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3cc(Cl)ccc32)c(C)c1.Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1.Cc1ccccc1C(=O)O.[B] |
89,479,790 | Oc1ccc(Oc2ccc3nnc(Cl)n3n2)c(-c2ccccc2)c1 |
100,660,219 | COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1C |
147,072,820 | C[IH]C(P)(P)CNC(=O)C1(CCCCN2CCC(NC(=O)C3CCCCC3)CC2)c2ccccc2-c2ccccc21 |
7,338,038 | Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(Cl)cc3)nc2c1 |
56,791,471 | CCSCCC(=O)NC1CCN(C(C)c2ccccc2)CC1 |
12,137,401 | NC(=S)N1CCc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=N1)OCO3 |
67,039,765 | CC1=Cc2ccccc2C1C(C)(C)C1C(C)=Cc2c(-c3ccncc3)cccc21 |
126,371,360 | C/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)NNC(=O)CCCc1ccccc1 |
95,969,489 | CN1CCC(CC(=O)N2CCCC2)CC1 |
167,430,297 | O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 |
141,763,899 | Cn1c(NCc2c(F)ccc3c2CCO3)ncc(NCc2ccccc2)c1=O |
28,635,966 | O=C(NC1CCCCC1)c1ccc(CN2CCCc3ccccc32)cc1 |
124,623,910 | CSc1ccccc1C(=O)N1CCSC[C@@H]1c1cnn(C)c1 |
90,131,706 | CC(C)(CO)c1cnc(N2C[C@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1 |
53,128,106 | Cc1cccc(NC(=O)CSc2nnc(-c3nc(-c4ccc(F)cc4)no3)n2C)c1C |
54,764,768 | O=C(Nc1cccc(Nc2cc3c(=O)[nH][nH]c(=O)c3cc2Cl)c1)c1cccc(I)c1 |
168,129,344 | c1ccc(-c2ccc3c(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4cc(-c5ccccc5)ccc4c(-c4cccc5sc6ccccc6c45)c3c2)cc1 |
143,249,371 | C1CCNCC1.CNC(C)C |
97,961,051 | Cn1ccnc1CN1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](CN(C(=O)C3CCOCC3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1 |
140,657,002 | CC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH]C3(CCCCC3)CC2(C)C)c(C)c1 |
164,747,938 | C1=C2Oc3ccccc3C2CC=C1N(c1ccc2ccc3c4ccccc4ccc3c2c1)c1ccccc1-c1ccccc1 |
140,370,105 | C=C1CC[C@H](O)C/C1=C\C=C1/CCC(O)(O)[C@@]2(C)[C@H]([C@](C)(O)CCCC(C)C)CC[C@@H]12 |
53,819,790 | O=C[C@H](Cc1ccccc1)NSc1ncccc1[N+](=O)[O-] |
88,420,370 | CC1(C)COOC2(CC[C@@]34Cc5cc(-c6cccs6)ccc5[C@H]5C[C@]6(C)[C@@H](O)CC[C@H]6[C@H](CC[C@@]3(O)C2)[C@H]54)C1 |
94,821,800 | COc1c(CNC[C@H](c2ccco2)N2CCCCC2)c(C)nn1C |
159,719,990 | CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O.CC[C@H](C)[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H... |
161,759,212 | CC(C)(C)C#Cc1cc(Br)c(C(=O)O)s1.CC(C)(C)C#Cc1ccc(C(=O)O)s1 |
142,548,480 | C=C1CC(C=O)O[C@H](CC(=O)OC)C1 |
20,621,595 | C/C=C/CCc1ccc(-c2ccc(OCCCCCCC)c(F)c2F)cc1 |
68,990,600 | CC[C@H](NC(=O)c1cc(-c2ccc3[nH]ncc3c2)on1)c1ccccc1 |
33,005,837 | C[C@@H]1CN(C(=O)CNc2ccc3c(c2)C(=O)N(C)C3=O)CCO1 |
58,475,369 | CN1CCN(c2nc3ccc(Cl)cc3n3cncc23)CC1 |
136,395,775 | CS(=O)(=O)n1ccnc1C1=NC(c2cccs2)C(N2CCC2)Nc2ncccc21 |
140,966,006 | CC(C#N)(CCCO)CCc1ccccc1 |
45,961,412 | CCCc1nc(N2CCN(C(=O)Nc3ccccc3F)CC2)c2c(C)nn(-c3ccccc3)c2n1 |
160,751,886 | C.C.C.C.C.C.CC(C)n1cccn1.CC(C)n1ccnc1.CC(C)n1cnnc1.Cc1cn(C(C)C)cn1.Cc1nccn1C(C)C |
160,007,624 | CCC=CC(C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.CCl.[Zr] |
59,176,062 | CN1CCCCCOc2cc3c(ncnc3cc2OCCCN)Nc2c(ccc3c2OCO3)C1 |
161,235,901 | CNC(=O)C(N)C(C)C.CNC(=O)C(NC(=O)OC(C)(C)C)C(C)C |
144,791,009 | CC.CC(C)(C)OC(N)=O.COC(=O)CCc1ccccc1 |
25,439,319 | O=c1c2ccsc2ncn1C[C@H](O)c1ccccc1 |
163,546,086 | CCOP(C)(=O)Cc1ccc(-c2cnc3nnn(Cc4cc(F)c5ncccc5c4)c3n2)cn1.CP(=O)(O)Cc1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)nc1.CP(C)(=O)c1cc(F)c(-c2cnc3nnn(Cc4ccc5ncc(F)cc5c4)c3n2)cn1.CP(C)(=O)c1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)nc1.CP(C)(=O)c1cnc(-c2cnc3nnn(Cc4ccc5ccc(F)n5c4)c3n2)cn1.CP(C)(=O)c1cncc(-c2cnc3nnn(Cc4ccc5cccn5c4)c3n2)c1.... |
42,348 | CC1Oc2ccc(Cl)cc2N(CC(C)N2CCCCC2)C1=O |
141,128,965 | COc1cc(C=C2CCN(Cc3cccc4ccccc34)C2)ccc1-n1cnc(C)c1 |
31,287,842 | CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)cc1 |
1,935,842 | Nc1nnnn1CC(=O)NN=C/C=C\c1ccccc1 |
44,516,270 | CN[C@]1(C)[C@@H]2CC[C@H](C2)C1(C)C |
6,502,446 | COC(=O)c1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3ccccc32)cc1 |
10,125,906 | Cc1nc(-c2ccc3c(N)ncnc3c2)sc1NC1CCCCC1 |
25,895,277 | Cc1sc(N2C[C@@H](C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)nc1-c1ccccc1 |
66,620,146 | Clc1cc(Cl)c2n[nH]nc2c1Br |
98,380,874 | COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1 |
71,499,456 | Cc1ccnc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)c1 |
71,230,812 | COc1c(C(C)(C)C)cc2c(c1-c1ccc(C(C)(C)C)cc1)CC(C)C2=O |
25,644,803 | CCOC(=O)Cc1csc(S[C@@H](C(=O)NCc2ccccc2)c2ccccc2)n1 |
141,400,060 | CCCCCCCCOC1=C2C=CC(=C1)C2(C(C)=O)C(=O)O |
125,573,620 | CCCc1s/c(=N\C(=O)c2ccc(C)cc2)n(CC)c1-c1ccc(F)cc1 |
118,955,260 | Cc1c(-c2ccc(C#CC3(O)COC3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc2n[nH]c(=O)n12 |
143,555,569 | C=C/C(C=O)=C(\C=C/C)C/C(=N\N1C(C(F)(F)F)=CC=NC1C)C(=O)O |
25,490,802 | C=C(C)CSc1nnc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1 |
144,966,848 | [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCN(S(C)(=O)=O)C4)cnc1N |
70,656,605 | CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(C(=O)N(CCc3cccnc3)Cc3ccccc3)ccc21 |
16,598,232 | COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NCc2ccccc2CN(C)C)cc1OC |
88,422,116 | CCC.CCOC(=O)C(C)O |
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