CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,603,750 | Nc1nc(/C(=C/C2=CCCCC2)C(=O)O)cs1 |
158,332,927 | CN1CCC(C/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)CC1.COc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cn1.Cc1cc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc(C)c1C.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(O)c1.Cc1cccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)n1.N#Cc1c(/N=C/c2cccnc2Cl)n[nH]c1Cc1cccc(... |
167,368,629 | CN(c1cnc(-c2ccc(-c3ccn4cnnc4c3)cc2O)cn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F |
124,686,618 | CCn1c([C@H](C)NC(=O)CN2CCNCC2=O)nc2ccccc21 |
58,032,980 | CC(C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 |
169,889,810 | CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(N(C=O)[S+](C)[O-])nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3C)n1 |
142,047,943 | C=Cc1ccc(OC)c(OC)c1.CC |
122,426,506 | c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccn5)c4)nc(-c4cccc(-c5ccccn5)c4)n3)cc2)nc1 |
57,635,584 | CN1CCn2c(-c3ccccc3)nc(C(=O)N3CCOCC3)c2C1 |
150,617,560 | C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)c3c2CCC3)C[C@H](C)O1 |
118,972,488 | CCCCC(CC)CN1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O |
139,778,412 | C=C(C)OC(=O)c1ccc(-c2ccccc2)cc1 |
158,929,229 | Cc1c(C#N)c(O)n(CCN)c(=O)c1/N=N/c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.Cc1c(C(N)=O)c(O)n(CCN)c(=O)c1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O |
164,704,077 | CC(C)N1[CH]N(c2cccc(Oc3ccc4c5ccccc5n5cc(-c6ccccc6)nc5c4c3)c2)C=C1.[Pt] |
94,798,546 | CC(=O)c1cccc(NC(=O)N2C[C@@H](C)O[C@H](c3ccccc3)C2)c1 |
11,703,156 | Cc1nsc(Nc2ncnc3ccc(Sc4nncn4C)cc23)n1 |
129,175,342 | CCCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5)c1ccccc1 |
12,223,117 | CC1=CC[C@@H]2C[C@@H]1C2(C)C |
69,403,467 | O=C(CCl)Nc1nc(-c2ccccc2)cn1-c1ccccc1 |
14,593,264 | CCCC(C(=O)O)C(=O)OCC |
59,161,467 | CCc1cnc2[nH]ccc2c1N1CCC(CN2C(=O)c3ccccc3C2=O)(c2ccc(Cl)cc2)CC1 |
157,365,698 | CC(C)(C)c1cc(Br)nc(Br)c1[N+](=O)[O-] |
121,588,140 | Cn1cc([N+](=O)[O-])c(C(=O)Nc2cccc(C(C)(C)C)c2O)n1 |
161,910,185 | CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5cc(S(=O)[O-])ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(SO[O-])ccc21.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 |
64,519,954 | CC(C)c1ccc(C2CCC(=O)C2)cc1 |
122,669,870 | CC1c2cnc(-c3ccccn3)nc2CCN1c1cc(OCCCCCC(N)=O)cc(F)n1 |
158,185,841 | O=C(Cc1ccc(Cl)c(F)c1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2 |
58,431,294 | C[Si](C)(C)CCOCn1ccc2c(-c3cc[nH]c3)ncnc21 |
46,396,765 | Cc1ccccc1-c1cc(N2CCN(C(=O)CCc3ccccc3)CC2)ncn1 |
68,598,677 | CCOC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)c2ccccc2n1 |
136,365,814 | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1 |
159,209,673 | C=S1(=O)Cc2c3c4c5c6c2CS(=O)(=O)Cc2c(c(c(c(c2CS(=O)(=O)C6)CS(=O)(=O)C5)CS(=O)(=O)C4)CS(=O)(=O)C3)C1.O=S1(=O)Cc2ccc(cc2)-c2cc3cc(c2)-c2ccc(cc2)CS(=O)(=O)Cc2ccc(cc2)-c2cc4cc(c2)-c2ccc(cc2)CS(=O)(=O)Cc2ccc(cc2)-c2cc(cc(c2)-c2ccc(cc2)CS(=O)(=O)Cc2ccc(cc2)-c2cc(cc(c2)-c2ccc(cc2)CS(=O)(=O)Cc2ccc-4cc2)-c2ccc(cc2)C1)-c1ccc(cc1)... |
139,316,953 | Cc1ccc(Oc2ccc(/N=C/C=N/c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1 |
140,208,981 | CN(C(=O)c1ccc([N+](=O)[O-])c(OCC2CO2)c1)c1ccccc1 |
60,465,225 | C=CCN(c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl |
168,134,136 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4cc5c6cccc7c6n(c5cc4n2c13)-c1cccc2c1B7c1ccccc1N2c1ccccc1 |
88,388,678 | C=C(C)C(=O)NC(=O)O/N=C/C(C)CCC |
56,658,461 | CCc1nc(C)cn1Cc1coc(-c2ccc(OC)cc2)n1 |
160,890,157 | Brc1ccnc(Br)c1.Brc1ccnc(Nc2cnccn2)c1.C.COC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccnc(N)c3)ccn2)c(F)c1.COC(=O)c1ccc(CN(c2cnccn2)c2cc(Br)ccn2)c(F)c1.Nc1cc(-c2ccnc(N(Cc3ccc(C(=O)NO)cc3F)c3cnccn3)c2)ccn1.Nc1cnccn1 |
59,570,572 | [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)nc1 |
67,276,474 | CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)nc1 |
22,517,090 | CCCN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1ccc(F)cc1 |
129,092,035 | c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c5ccccc45)c4ccccc4c32)cc1 |
126,263,853 | Cc1ccc(NC(=O)COc2c(Br)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)cc2Br)cc1C |
68,927,595 | CN(CCN1CC2CN(C[C@H](O)COc3ccc(C#N)cc3)CC(C1)O2)C(=O)O |
134,249,485 | CCCCCc1cccc2sc(N)nc12 |
156,702,839 | C=C(C)C(=O)OC(CCCCCC)(CCCCCC)COC |
92,428,391 | CC1(C)Cc2nc(-c3cnccn3)ncc2[C@H](NC(=O)COC[C@@H]2CCCO2)C1 |
10,834,020 | Cc1ccsc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1 |
56,591,563 | COc1cncc(-c2cnc(N3CCOCC3)nc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1 |
170,281,258 | CC1CC2CC(C)CC(CCO)(C1)C2 |
66,939,990 | CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2ncc(F)cn2)cc1 |
95,629,451 | CC[C@H](Cc1cccc(Br)c1)C(=O)NC[C@@H](C)C#N |
161,993,276 | CC(C)(C)C.CC(C)C1CCCCC1.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2cc3ccccc3cc2c1.CC(C)c1ccc2ccc3cccc4ccc1c2c34.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC1(C)CCC1.CCC.Oc1ccc(-c2ccc(O)cc2)cc1.Oc1cccc(-c2cccc(O)c2)c1.Oc1ccccc1-c1ccccc1O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc... |
126,631,926 | c1cc(-c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)oc7ccccc78)cc65)cc4)cc3)nc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)oc6ccccc67)cc54)c3)n2)cc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)oc4ccccc45)cc32)c1 |
88,365,908 | C=C(C)[C@@H]1CC=C(/C=c2/c(=O)[nH]/c(=C/c3ccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)cc3)c(=O)n2C)CC1 |
86,708,706 | COC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C |
67,759,541 | CCC(O[C@@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1)c1ccc(Cl)cc1 |
56,698,664 | N/C(=C/c1ccccc1)c1ccncc1 |
122,660,287 | C=CC(=O)OCCc1ccc2c(ccc3cc(CCOC(=O)C=C)ccc32)c1 |
14,724,117 | COC(=O)c1ccc2c(c1)C(OC)c1ccccc1CO2 |
97,268,031 | Cc1nnsc1CN(C)C(=O)CN1C[C@@H](Cc2ccccc2)CC1=O |
89,434,185 | CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC)C[C@]2(C)[C@@H]([C@H](C)CC(F)(F)CO)CC[C@@H]32)C1 |
1,350,162 | CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 |
140,547,350 | O=C([C@@H]1CCCO1)N1CCC[C@H]1n1cnc2ccccc21 |
17,960,334 | O=C(OC1CCNCC1)C(F)(F)F |
154,503,929 | NCC(C(=O)C1CCCCN1)N(Cl)C(=O)CNS(=O)(=O)c1ccc2ccccc2c1 |
163,562,956 | CCC(SC(=O)Nc1cc(NC(=O)OOC(=O)Nc2ccc(C)c(NC(=O)Sc3ccc(Sc4ccc(S)cc4)cc3)c2)ccc1C)Sc1ccc(S)cc1 |
53,040,426 | COc1ccc(C)cc1NC(=O)Cn1cc(-c2nnc(C(C)C)o2)ccc1=O |
161,809,749 | C.C.CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.O=C(O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O |
10,368,184 | CCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c[n+]1O |
136,459,135 | CSC1=NC(C(C)C(C)C)N(N)/C(=N/C2CC2)N1 |
153,943,342 | Clc1ncnc2nc(-c3ccc4cc5n(c4c3)CCN=C5)[nH]c12 |
90,197,052 | CCCCCCCCCCCCCCCCc1ccc(C(=O)OCCCOC(=O)CCC/C=C/C[C@@H]2[C@@H](/C=C/C[C@H](O)C3(CC)CCC3)[C@H](O)C[C@H]2Cl)cc1 |
88,739,410 | CC(CSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(C(C)O)[C@H]2S1)NC(=O)OCc1ccc([N+](=O)[O-])cc1 |
159,467,027 | CC(=O)N1CCN(c2ccc(C(C)(C)C)cc2F)CC1.CC(C)(C)c1ccc(-c2ccc3cncn3c2)c(F)c1.CC(C)(C)c1ccc(-n2ccnc2)c(F)c1.CC(C)(C)c1ccc(N2CCN(C(=O)CO)CC2)c(F)c1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1nnc(N2CCOCC2)s1.CCN(CC)Cc1ccc(C(C)(C)C)cc1F.CN1CCN(Cc2ccc(C(C)(C)C)cc2F)CC1.COC1CCN(c2ccc(C(C)(C)C)cc2F)C1.COc1ccc(-c2ncc(C(C)(C)C)s2)cc1 |
67,675,648 | CC(=O)Nc1[nH]cc(C)c1-c1ccc(Cl)c(COc2cccc3c(-n4cccn4)cc(C)nc23)c1Cl |
135,366,048 | Cc1ccccc1-c1ccc(CCC(=O)O)c(N(Cc2ccccc2)[C@H](C)c2ccccc2)c1 |
67,906,496 | OCc1ccc(Cl)cc1NCc1ccccc1 |
88,326,293 | C=CCN(C)N1C(=C)SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O |
68,141,073 | CCCC(Nc1cccc(C(=O)Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC |
89,989,603 | C=C(C)Cc1cc(C2(c3cc(C)c(OCC4CO4)c(CC(=C)C)c3)c3ccccc3-c3ccccc32)cc(C)c1OCC1CO1 |
163,405,790 | CC[Si]1(Br)CC[Si](CC)(CC)CC1 |
159,809,241 | Brc1ccc2c3c(Br)c4c5cccc6cccc(c4c(Br)c3c3cccc1c32)c65.Brc1ccc2c3c(Br)c4c5cccc6cccc(c4c(Br)c3c3cccc1c32)c65.C.C1=Cc2cccc3cccc1c23.CBr.CBr.CN(c1ccccc1)c1ccccc1.CN(c1ccccc1)c1ccccc1.COC(=O)C1=C2C(=C(C(=O)OC)C1=O)c1cccc3cccc2c13.COC(=O)CC(=O)CC(=O)OC.COC(=O)c1c2c3cccc4cccc(c2c(C(=O)OC)c2c5cccc6cccc(c12)c65)c43.O=C1C(=O)c2cc... |
142,330,496 | CN(C)c1ccccc1C(=O)CO |
142,801,477 | COC1=C(OC2CCCCC2)C=C(C(=O)CN(C=O)/C=C\N)C2CC12.O=C(Nc1cccc(-n2c(=O)c(Cc3ccccc3)nc3cccnc32)c1)Nc1cccc2ccccc12 |
4,299,840 | CCOC(=O)c1ccccc1NC(=O)Cn1cnc2ccccc2c1=O |
170,445,014 | C=C(Cn1nnc(C(N)=O)c1N)N(C)/N=N\N |
90,432,794 | c1ccc(-c2cc(-n3c4ccccc4c4ccc5c(c6ccccc6c6nc7ccccc7n56)c43)nc(-c3ccccc3)n2)cc1 |
53,081,543 | CCS(=O)(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)c(C)c3)n2)CC1 |
170,000,589 | CNc1ccc2c(ccn2C(=O)[C@@H](C(C)C)N(C)C)c1 |
166,656,264 | Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cnc(N(C)CCO)c(N2CCOCC2)c1 |
158,818,653 | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cccc(-n3cc(N)cn3)c12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cccc(-n3cc([N+](=O)[O-])cn3)c12.Cc1ccc(F)c(NC(=O)Oc2ccccc2)c1.N#Cc1c(F)cccc1-n1cc([N+](=O)[O-])cn1.N#Cc1c(F)cccc1F.NC1=NCc2cccc(-n3cc([N+](=O)[O-])cn3)c21 |
166,501,473 | CN(C)S(=O)(=O)c1cccc(Nc2c(NC3c4occc4CCC3(C)C)c(=O)c2=O)c1O |
160,119,615 | CCC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.Cc1ccc2c(c1)OCC21CCC(C(C)C(=O)NC2CCC(C)CC2)CC1.Cc1ccc2c(c1)OCC21CCC([C@@H](C)C(=O)NC2CCC(C)CC2)CC1.Cc1ccc2c(c1)OCC21CCC([C@@H](C)C(=O)NC2CCC(C)CC2)CC1.Cc1ccc2c(c1)OCC21CCC([C@H](C)C(=O)NC2CCC(C)CC2)CC1.Cc1ccc2c(c1)OCC21CCC([C@H](C)C(=O)NC2CCC(C)CC2)CC1.O=C=O |
18,673,956 | C=C.Nc1ccc(Oc2cccc3c2CCC3=O)nc1 |
137,659,567 | CCc1nc(N)cc(C)c1-c1cccc2c(C)c(COC)[nH]c12 |
18,563,993 | CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1 |
146,374,601 | c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc2c3cc4ccccc4cc3n(-c3cccc4c(-c5nc6ccccc6nc5-c5cccc6c5sc5ccccc56)cccc34)c2c1 |
59,919,530 | Cc1ccc([C@H]2CC3CCC4C2c2[nH]c5ccccc5c2CN34)cc1 |
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