CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
4,144,025 | CCS(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1 |
137,155,493 | COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccccn2)cc(OC)c1OC |
67,718,725 | CCOC(=O)c1ncn(-c2ccc3ccccc3c2[N+](=O)[O-])c1C |
100,547,161 | CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4cccc(Cl)c4)C3)ccc21 |
67,523,066 | C=CC(O)CC1Oc2c(OC)ccc3c2C1=CCN(P(=O)(O)Oc1ccccc1)C3 |
96,548,422 | CC(C)Oc1ccc(N[C@H](C)C(=O)Nc2ccccc2Cl)cn1 |
47,088,923 | Cc1ccc(S(=O)(=O)Nc2ccc3scnc3c2)cc1C(=O)O |
89,110,259 | C=C(Cl)/N=C(N)\C(=C/N)C(=O)F |
71,166,692 | CCCC(=O)c1cn(C(=O)OC(C)(C)C)c2ncccc12 |
135,191,049 | C=C(C(C)C)N1CC2CC2C1 |
87,717,437 | NC(=S)NCC(c1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 |
8,270,912 | O=C(CCc1nc2ccccc2s1)OCc1cc(-c2ccco2)on1 |
124,248,745 | CCCCCNC(=O)c1nc([C@H]2CCCN2C(=O)N(C)C)n2ccccc12 |
160,005,209 | C=CC(C)=O.COc1cc(NCc2cnc(Cl)nc2Cl)cc(OC)c1.COc1cc(NCc2cnc(Cl)nc2NCc2ccn(C)c(=O)c2)cc(OC)c1.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cl)nc3N(Cc3ccn(C)c(=O)c3)C2=O)c1Cl.COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4N)nc3N(Cc3ccn(C)c(=O)c3)C2=O)c1Cl.COc1cc(OC)cc(N2Cc3cnc(Cl)nc3N(Cc3ccn(C)c(=O)c3)C2=O)c1.Cn1ccc(CN)cc1=O.NC1CCCCC1N.O=S(=O)(Cl)Cl |
4,812,645 | O=C(Cc1ccsc1)Nc1nccs1 |
17,590,754 | CCOC(=O)c1cccc(NC(=O)c2cn(C3CC3)c3c(OC)c(F)c(F)cc3c2=O)c1 |
6,138,224 | COc1ccc(/C(C)=N\NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1OC |
1,294,890 | CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 |
77,941,344 | COC(=O)C1CCC(CC2SC3NC(Br)=CCC3N(CC3CCCCC3C(F)(F)F)C2O)CC1 |
68,162,122 | CC(=O)N1c2ccc(-c3cnn(CCN)c3)cc2[C@H](NC(=O)O)C[C@@H]1C |
90,322,288 | Cc1cc(N)c(C(C)C)cc1Cc1nc(-c2ccc3c(c2)CCCC3)cs1 |
162,016,627 | CC1CCc2sccc2C1N.CN1CCN(C2CCCc3sccc32)CC1.NC1CCCc2sccc21.OC1CCN(C2CCCc3sccc32)CC1.c1cc2c(s1)CCCC2N1CCCCC1.c1cc2c(s1)CCCC2N1CCOCC1.c1cc2c(s1)CCCC2N1CCSCC1 |
156,099,266 | C=C(/N=C(\N=C(/C)c1ccc(-c2ccccc2)cc1)c1ccccc1)c1ccc(C2(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)CCCCC2)cc1 |
66,888,354 | CC(O)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |
53,016,586 | CCNC(=O)N1CC=C(C(=O)Nc2ccccc2F)CC1 |
144,272,089 | C/C=C(\NNC)C1C=CC(F)=CC1.C1CCNCC1.Cc1ccc(F)cc1 |
121,420,572 | O=C(c1ccc(C(=O)c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1)c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1 |
71,558,892 | CN(C)Cc1cccc2cc(C(=O)NCCOc3ccc(-c4noc(C(F)(F)F)n4)cc3)oc12 |
95,977,627 | Cc1noc(Cl)c1CC(=O)N1CCn2cccc2[C@@H]1C |
19,686,576 | Cc1ccc(NC(=S)NCc2cccnc2)cc1Cl |
67,986,223 | O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)[C@H]1c1ccc(OCC[C@H](O)CO)cc1 |
58,546,079 | CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccccc4F)cc3)C(=O)O)cc2)cc1 |
66,778,301 | CCOC(=O)c1[nH]c2nccc(-c3cc4ccccc4o3)c2c1S(=O)(=O)c1ccccc1 |
19,793,721 | O=c1c2cc[nH]c2ncn1CCc1ccc(F)cc1 |
56,969,292 | CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(Cn3cc(C)c(=O)[nH]c3=O)nn2)ON1C |
58,271,033 | CCCCC(=O)Cc1cn(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1 |
126,206,239 | Cc1c(Cl)cccc1/N=C/c1c(OS(=O)(=O)c2ccc(Cl)cc2)ccc2ccccc12 |
136,393,942 | Cc1cccc2nc(/C=C/c3ncc(-c4ccccc4)[nH]3)nn12 |
157,878,841 | C#CCNC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)CC |
132,014,011 | N#Cc1csc(NC(=O)Cn2c(=O)ccc3cccc(C(F)(F)F)c32)c1-c1nccs1 |
161,705,442 | C.CC.CC.CC.[Y].c1ccccc1.c1ccccc1 |
57,458,690 | CC(c1ccccn1)N(C)C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl |
67,782,411 | O=C1C(=C(O)O)NS(=O)(=O)C2CCCN12 |
72,270,692 | CN1CCCC1C(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 |
18,769,477 | CCCCc1cc(Cc2cc(CCCC)c(O)c(CCCC)c2)cc(CCCC)c1O |
53,171,944 | O=C(c1cn(-c2cc(N3CCCCC3)ncn2)cn1)N1CCOCC1 |
68,847,729 | COc1ccc(C2CCNC3NC(c4ccc(CN5CCCCC5)cc4)NC32)cc1 |
143,386,991 | CC.Cc1no[n+](C)c1C |
88,184,214 | O=C(O)C(C(=O)O)(c1ccc(Br)c(Br)c1[N+](=O)[O-])[N+](=O)[O-] |
131,793,750 | CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
124,680,599 | CCCOc1cc(C)c(Cl)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C |
58,603,573 | COc1cc(CCNc2nccc(-c3ccc(CC(C)C)cc3)n2)ccc1O |
60,166,864 | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC3CCOCC3)cc21 |
159,138,000 | C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(NC(C)C)n3)nc3cc(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.COCCOc1ccc2c(=O)cc(-n3ccc(NC(C)C)n3)[nH]c2c1.O=C(OC1CC2C[C@H]2C1)ON1C(=O)C... |
140,189,653 | COc1ccc(S(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)(c2ccc(OC)cc2)c2ccc(Sc3cccs3)s2)cc1 |
99,827,921 | COCCc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)C1CC1 |
21,107,659 | Nc1c(=O)[nH]n2ccsc12 |
59,329,135 | CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(CF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1 |
1,917,945 | N#CC1=C(SCC(=O)Nc2ccc(Br)cc2)NC(=O)C[C@@H]1c1cccc([N+](=O)[O-])c1 |
140,988,275 | C=CC(CO)C(C)(O)CC |
161,904,812 | O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21.[H]/N=C(/CCCCC(NC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCC)NC(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(CS(O)(O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)=N... |
144,789,852 | C=C/C=C1\C(=C)c2ccccc2C12c1ccccc1-c1ccccc12 |
22,494,277 | CCc1sc(-c2ccc(C)cc2)nc1C(=O)O |
130,315,039 | COc1ccc(C(=O)NCC(=O)c2cc(-c3ccccc3)cc(-c3csc4c(F)cccc34)n2)cc1OC |
3,913,914 | COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 |
118,771,897 | CNS(=O)(=O)c1ccc(CCC(=O)N2CCCN(C)CC2)cc1 |
7,648,568 | Cc1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)c(C)s1 |
70,397,385 | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.O=[P+](O)C(O)c1ccccc1 |
144,938,554 | C.CC.CC.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12 |
53,607,844 | CCCCC(=O)N1CCC(n2ncc(C(=O)OCC)c2N)CC1 |
99,875,232 | COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N |
51,500,460 | COc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(Cl)cc3)C(C(C)=O)=C(C)N2)cc1 |
141,024,292 | Cc1ccccc1C(=S)Nc1ccc(NC(=O)OC(C)(C)C)cc1 |
145,945,395 | CN[C@@H](CC(=O)O)CC(C)C |
134,545,223 | CC(N1CCCCCC1=O)C(C)(C)C |
161,027,239 | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[NH4+].[Rh+2] |
83,815,018 | CC(C)(O)C1(CO)CC1 |
142,437,269 | CC(C)(O)CC(=O)N1CC2=C(CNC2)C1 |
157,234,607 | CC(C)(C)OC(=O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)s2)CC1(C)c1ccccc1.CC1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)c(N)c2)s1)C(=O)O |
141,953,584 | CC(C)CC1CC(C)C[C@H](C)C1 |
71,738,558 | COC(=O)c1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1 |
71,806,125 | Cn1cnc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)c1 |
126,260,386 | CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 |
146,237,686 | CNC1CCC(Nc2ncnc3cc(OC)c(O)cc23)CC1 |
139,513,969 | CNC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)O)C(C)C |
68,217,077 | CC1CC=C(C2CC3CCCC(F)C3C2(F)F)CC1 |
125,938,168 | O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccccc1F |
57,974,933 | [C-]#[N+]c1c(-c2ccc(CCC(C)C)cc2)c(C(=O)OCC)n(C)c1CC |
125,873,155 | O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)C1=O)Nc1ccc(F)cc1 |
87,165,098 | COc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccccc3OC)c2)c1 |
145,965,504 | Cc1ccccc1-c1ccc([C@H](C)Nc2cncc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1 |
88,042,055 | C/C(=C\C=C(/C)C(=O)N1CCCC1C(=O)O)C(=O)N1CCCC1C(=O)O |
68,329,036 | COC(=O)N[C@@H](C(=O)N1CCCC1c1ncc(-c2cn3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)nc3s2)[nH]1)c1ccccc1 |
158,245,062 | CC.CC1(OC(=O)COc2ccc([Te](Cl)(Cl)c3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)c(-c4ccccc4)c3)cc2-c2ccccc2)C2CC3CCC(C2)CC1C3.CCC |
164,620,179 | O=c1c2ccccc2nc2n1C(c1ccc(C(F)(F)F)cc1)c1cc3ccccc3nc1-2 |
102,492,121 | CCCc1ccc(O)c(C)n1 |
47,053,611 | CCN(Cc1csc(-c2ncccn2)n1)Cc1ccc(C#N)cc1F |
98,592,685 | CCOc1ccc(N(CCC#N)C(=O)COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1 |
20,384,180 | COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1O2 |
58,382,416 | Cn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(F)ccc21 |
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