CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
59,835,066 | CCS(=O)(=O)n1cnc2c(-c3ccco3)nc(N)nc21 |
86,793,960 | O=C(Cc1cccnc1)NCCc1nc(-c2ccccc2)n[nH]1 |
153,499,541 | C[Si](C)([N-]C1CCCCCCCCCCC1)C1C2C=CC=CC2C2C=CC=CC21.[CH3-].[CH3-].[CH3-].[Ti+4] |
143,129,747 | CCC/C=c1\c(=O)[nH]c(C(=O)NCc2cccc(OC)c2)n\c1=C\NCCCc1ccccc1 |
142,444,481 | COC1/C=C/CC(C)C(C)[S+]([O-])N(C)C(=O)c2ccc3c(c2)N(CC2CCC21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3 |
71,335,674 | CCOC(=O)N(N=Cc1ccccc1)c1ccccc1 |
42,099,312 | COc1ccc(N[C@H]2CCCN(C(=O)c3ccccc3N3CCCC3)C2)cc1 |
51,966,518 | O=C(c1ccc(Cn2nnc3ccccc32)cc1)N(Cc1cccnc1)C[C@@H]1CCCO1 |
153,289,367 | COCCC(=O)Oc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1OCCC[C@]1(C)C2=O |
71,846,953 | N#Cc1ccccc1COC(=O)C1=CCCCO1 |
136,426,358 | N#Cc1c(-c2ccc(O)cc2F)nc2[nH]ncc2c1-c1ccc(CO)o1 |
89,329,026 | [H]/N=C/Cc1cc(OC)c2c(c1)OCO2 |
139,447,626 | Nc1nc2ccc(C=O)cc2n1C1CCCCC1 |
32,476,287 | COC(=O)c1ccc2c(c1)CCN2C(=O)c1ccc([N+](=O)[O-])c(C)c1 |
131,774,922 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC |
125,687,603 | COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)NC1CCCCC1 |
166,501,227 | Cc1cc(C(C)(C)C)cc(-c2c3sc4ccsc4c3cc[n+]2C)c1C |
57,532,553 | CNCc1cccc(C)c1Pc1cccc(-c2ccccc2)c1O |
134,485,523 | C[C@H]1NC(=O)[C@H]1CNC(=O)Cc1ccccc1 |
92,903,061 | C[C@@H](C(=O)NCc1noc(COc2ccccc2)n1)c1ccccc1 |
72,866,395 | COCCN1C[C@H](NC(=O)Cc2ccc(F)cc2F)[C@@H](C2CC2)C1 |
16,707,526 | C[Sn](O[Sn](C)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1 |
125,169,834 | Cc1c(NC(=O)NCc2noc([C@@H]3CCCO3)n2)cccc1-n1cccc1 |
23,312,584 | CCCc1c(-c2ccc(C(=O)OC)cc2)oc2cc(S(N)(=O)=O)ccc2c1=O |
22,804,660 | CC(CCCCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C |
23,118,567 | O=C(O)CNC(=O)c1ccccc1NC(=O)c1ccccc1O |
118,189,367 | COC[C@H]1CN(c2ccc(Nc3ncc4c(n3)N(C)CN(c3c(Cl)cccc3Cl)C4=O)cc2C(O)C(F)F)CCN1 |
46,288,197 | Cc1cccc(NC(=O)c2ccc(Cn3c(SCc4cccc(Cl)c4)nc4ccncc43)cc2)c1C |
19,783,414 | Cc1cc(C#N)c2c(c1)CC(C)(C)O2 |
89,207,196 | C[B]C1=CC(CO)=CCC=C1 |
166,903,523 | COC(=O)C(C(=O)OC)C1CCC(F)(F)CC1 |
89,325,014 | C/C(=N\N)c1csc(-c2ccc(C(F)(F)F)cc2)c1O |
144,184,917 | O=C(O)c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CSc1cc(F)ccc1-2 |
125,616,974 | Cc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(Cl)cc2)cc1C |
124,660,446 | Cc1cc(C)c(/C=C(/C#N)C(=O)NC(C)C)c(C)c1 |
157,757,145 | C.CC(C)(C)CNc1c(C#N)cnc2c(Br)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncsc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(S(C)(=O)=O)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncsc34)cc12.C[SH](=O)=O |
68,360,898 | Cc1cccc(NC(=O)N2CCN(CCCC(=O)N3CCC4(CC3)CNC(=O)O4)C(=O)[C@@H]2C)c1 |
129,495,921 | COC1[C@H]2C[C@H]1CN(CCC(=O)O)C2 |
153,836,003 | NCC1(C(=O)NC2=NCCN2)CCCCC1 |
124,840,229 | CC(C)Oc1cccc([C@H](C)NC(=O)[C@@H](C)OC[C@H]2CCCO2)c1 |
150,586,107 | C=Cc1ccc(OOC(=O)CC)cc1 |
169,292,833 | CCCCCCCC/C=C/C1CCC(=O)OC1=O |
131,785,849 | CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
126,167,344 | COc1ccc(Br)cc1[C@@H]1Nc2cc(Cl)cc(Cl)c2[C@@H]2C=CC[C@H]21 |
32,302,726 | O=C(NCCN1CCN(C(=O)c2oc3ccccc3c2CSC2CCCCC2)CC1)c1ccco1 |
93,162,885 | CCCN(Cc1cccc(OC)c1)C[C@@H](O)COc1ccccc1 |
71,208,018 | N[C@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(O)c1)C(=O)O |
162,360,951 | CCC.CCCc1cc(S(C)(C)C)ccc1C |
100,146,175 | CC(C)CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 |
88,918,123 | CC12C[C@H](c3ccc(C(=O)N4CCN(c5ccncc5)CC4)cc3)C3=C4CCC(=O)C=C4CCC3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F |
58,116,282 | [C-]#[N+]c1cc(CC(=O)CCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)cnc1N1CCC(N(C)C)CC1 |
87,230,002 | O=C(Nc1nc(C(=O)O)c(Cl)s1)Nc1ccccc1C(=O)C1CCCC1 |
46,203,136 | COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4C)sc3c2=O)nc1OC |
157,932,801 | Cn1c2ncccc2n2c[n+]3c(c12)-c1cccnc1C3.Cn1c2ncccc2n2c[n+]3c(c12)-c1cccnc1C3.c1ccc(-n2c3ncccc3n3c[n+]4c(c23)-c2cccnc2C4)cc1.c1cnc2c(c1)-c1n3c(c[n+]1C2)oc1cccnc13.c1cnc2c(c1)-c1n3c(c[n+]1C2)sc1cccnc13 |
158,720,666 | CCCCCC(C)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N(C(C)CCCCC)C4=O)C3=O.Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1 |
102,514,728 | COc1ccc(-c2ccn(-c3ccc(C)c(Cn4nnn(C)c4=O)c3)n2)c(OC)c1 |
51,901,639 | COc1cc(OC)c(CN2CCN(Cc3ccccc3)[C@H](CCO)C2)c(OC)c1 |
159,495,797 | C[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@@H]12.C[C@@H]1c2oncc2C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@@H]12.C[C@H]1[C@@H]2CC=C(Cc3cnn(C)c3)C(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(nc(-c4ccccc4)n3-c3cnn(C)c3)[C@@]2(C)CCC12... |
135,244,365 | C=C(c1ccc2c(c1)C(C)(c1ccc(C(=O)C(C)(C)O)cc1)CC2(C)C)C(C)(C)N=O |
2,688,301 | COc1ccc(Br)cc1CN(C)CN1C(=O)NC2(CCC(C)CC2)C1=O |
137,026,883 | CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(OCC)c2)S/C1=N\C(=O)CC |
89,770,627 | Cc1ccc2oc(SCc3ccc(Cl)cc3)nc2c1 |
69,578,351 | C=CCNC(=O)c1ccc[nH]c1=O |
18,326,415 | Cc1csc2c(NC(CO)CO)nc(Cl)nc12 |
23,555,599 | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)cc3)c(=O)n(C)c12 |
139,603,180 | O=C(OC1CCCCO1)c1cc(C(=O)OC2CCCCO2)c(C(=O)OC2CCCCO2)cc1C(=O)OC1CCCCO1 |
154,097,624 | O=C1NCC2(C[C@H]3CCC(F)(F)C[C@H]3[C@@H]2C=Cc2ccc(-c3cccc(F)c3)cn2)O1 |
164,817,287 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccnc(-c7cc(-c8ccccc8)cc(-c8ccccn8)n7)c6)cc5)cc4)n3)cc2)cc1 |
135,903,595 | COC(=O)C(=C(O)CSc1nc(C2CC2)nc(C)c1C(=O)OC)c1nc2ccccc2[nH]1 |
37,485,585 | COc1ncccc1CNC(=O)c1cc2c(s1)CCC2 |
3,161,192 | Cc1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12 |
97,482,947 | Cc1cc(C(=O)N2C[C@@H]3C[C@@H](Cc4nnc(C)o4)O[C@@H]3C2)no1 |
92,757,355 | CCCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C(C)(C)CC)C2 |
143,459,156 | CC.Cc1cnc2ccncc2n1 |
126,691,772 | COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(-n2ccnc2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C |
134,788,427 | CN1CCC(C(=O)N2Cc3ccccc3OC3(CCN(C(=O)N(C)C)CC3)C2)CC1 |
117,769,395 | O=C(O)c1cc2cccn2nc1Cl |
94,863,767 | Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc2C)cc1 |
162,668,693 | FC(F)(F)c1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1 |
153,376,722 | CC(=O)Nc1cc([C@H](C)N2CCC(Cc3ncc(C)nc3C)C2)[nH]n1 |
88,514,114 | CCSCCc1cc(OP(O)O)c(C(C)(C)C)c(CCSCC)c1C |
136,934,633 | CC[P+](=S)N(C)N=Cc1ccc(O)cc1 |
58,774,856 | CCc1c(C)nc(-c2ccc(COC)s2)nc1Nc1ccc(CC(=O)O)cc1 |
110,475,130 | O=C(O)C1CCN(C(=O)c2ccc3nccn3c2)CC1 |
140,150,387 | Cc1cc(-c2cnc3ccc(NCC4CC4)nn23)ccc1C(=O)O |
139,367,197 | COP(C)(=O)OCCCO |
68,803,277 | Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(CC3CCC(CN)CC3)n2)cc1F |
44,135,531 | CCN1C(=CC(C)=Cc2oc3ccccc3[n+]2CC)Oc2ccccc21 |
86,630,160 | CCN(CC)c1ccc(/N=N/c2nc(Cl)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1 |
42,274,515 | c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 |
87,223,508 | O=C(O)/C(=C\c1ccc(Cl)cc1)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O |
121,400,820 | Fc1cc(-c2ccc(CC3CC3)cc2)ccc1-c1cc(F)c(F)c(F)c1 |
58,788,935 | NCc1ccccc1S(=O)(=O)N1CCC(C(F)(F)F)CC1 |
141,878,552 | [O-][n+]1ccccc1OO |
20,716,164 | CC(=O)N1CCC(NC(=O)OC(C)(C)C)C1 |
162,779,148 | CC(C)Cc1cc2n(n1)C(C)CN(C)C2 |
22,555,971 | COc1ccc2c(=O)n(C)c(CNC(=O)Cc3cccc(F)c3)c(-c3ccccc3)c2c1 |
93,163,520 | C=CCOC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccc(C)s1 |
70,101,831 | COC(=O)C(CNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1)c1ccccc1 |
3,274,756 | CCCCCC1CCC(c2ccc(-c3ccc(OCCC)cc3F)nc2)CC1 |
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