CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,378,247 | c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2ccc3c5cc(-c6ccccc6)ccc5n5c3c2B4c2cc3c(cc2-5)B2c4cccc5c6cc(-c7ccccc7)ccc6n(c45)-c4ccc5c6cc(-c7ccccc7)ccc6n-3c5c42)cc1 |
37,818,802 | COc1ccnc2[nH]cc(Br)c12 |
90,384,302 | COC(=O)c1ccc(NCc2cc(Br)cc(Cl)c2O)cc1OC(C)=O |
160,756,456 | COc1cc(=C2C=c3cc(Br)ccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C.COc1cc(=C2N=c3ccccc3=C2CN2CCN(c3ccccc3)CC2)[nH]/c1=C\c1[nH]c(C)cc1C.COc1cc(=C2N=c3ccccc3=C2CN2CCOCC2)[nH]/c1=C\c1[nH]c(C)cc1C |
58,882,825 | C#CCOC1OC(=O)C(Cl)=C1N1CCN(Cc2ccccc2)CC1 |
166,498,991 | CC(C)c1cccc(C(C)C)c1-n1c(-c2ccnc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.Cc1ccc(-c2ccc([Ge](C)(C)C)cn2)cc1.[Ir] |
95,057,008 | CCOC(=O)[C@H]1CCCN(C(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4cccc(C)c4)nc3s2)C1 |
140,985,191 | NS(=O)(=O)C12CSc3cccc(c31)OCO2 |
44,423,508 | CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc([N+](=O)[O-])c2)cc1 |
5,730,635 | CCN(CC)C(=O)c1ccc(-c2nnc(Nc3cc(C)ccc3C)c3ccccc23)cc1 |
44,385,321 | CCCc1ccc2c(n1)Oc1ccc(C(C)C(=O)O)cc1C2 |
159,240,239 | O=C(CCc1cccnc1)Cc1ccc(OCCc2ccccc2-c2ccccc2CC(=O)CN2CCNCC2)cc1 |
89,121,388 | CCCCCCC(C)ON(O)O |
130,247,031 | O=C(O)Oc1nc2sc(C(F)(F)F)cn2c1Br |
87,879,687 | C=C(C)COC[Si](C)(OCCCC)OCCCC |
168,884,182 | C=C(C)NC(=C(C)C)c1cc(C=O)ccc1Cl.CCC(CC)c1ccc(C#N)cc1 |
5,514,728 | COc1ccc(-c2nnc(SCC(=O)N/N=C\c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1 |
70,135,055 | O=C(O)c1cn(C2CC2)c2c(Cl)c(-c3cc4c(s3)CCCC4O)ccc2c1=O |
25,509,793 | C[C@H](C1CC1)N(C)C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 |
130,455,871 | CC(C)C(=O)C1CC2CCC(C2)C1 |
70,292,271 | C=C[C@@H]1C[C@]1(NC(=O)C1(NC(=O)OC(C)C)CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCC(=O)OC |
169,659,826 | Cc1cn(C2CC(OP(O)(=S)OCC3OC(n4ccc(N)nc4=O)CC3C(C)C)C(COP(=O)(S)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(O)(=S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(O)(=S)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(O)(=S)OC(C)(C)C)O2)c(=O)[nH]c1=O |
87,460,948 | Cn1ccc2c1Cc1c-2ccnc1Br |
16,643,008 | CC1(C)CC(N)c2cc(Cl)cc(Cl)c2O1 |
168,122,869 | CCOc1cc(CCC(F)(F)F)c(Cl)cc1F |
127,050,002 | O=c1c2ccccc2nc(/C=C/c2ccc(C(F)(F)F)cc2)n1-c1cccc(O)c1 |
90,237,122 | CCN(C(=O)OC(C)(C)C)c1nc2c(C)ccc(Cl)c2c(=O)n1-c1cccc(F)c1 |
137,021,352 | CCc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1 |
89,571,294 | CCn1cc[n+](C)c1.CS(=O)(=O)NC(=O)C(F)(F)F |
156,191,734 | CCOC(=O)[C@H](C[C@@H](F)C#Cc1ccccc1)NC(C)=O |
4,902,839 | CCC(C)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N)cc1 |
164,840,768 | CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(-c3ccc(C(C)(c4ccc(-c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c(Cl)c(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c5)cc4)c4ccc(-c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c(Cl)c(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c5)cc4)cc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1 |
88,094,996 | CCOC(C)OCC.NO |
125,885,737 | O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Br |
139,666,565 | C=CCCCO[C@H]1O[C@H](COC(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl |
122,676,375 | CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3(CO)CCN(S(C)(=O)=O)CC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F |
170,356,788 | Nc1c(Cl)ccc(C2CCc3c(C(=O)O)ncn3C2)c1F |
158,679,087 | Cc1ccc(C(=O)S)cc1C#Cc1cnc2ccccc2c1.Cc1ccc(C(=S)NCC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1.Cc1cccc(Cl)c1C(=O)CN |
70,285,770 | CCC1CC1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC1CC2CC2C1)C(=O)O |
19,022,961 | CN(C)CCc1c[nH]c2ccc(Cc3nc(CCNS(C)(=O)=O)no3)cc12 |
100,363,561 | CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)cc1 |
72,846,666 | CCCc1ccc(-c2cn(C[C@H]3CCCO3)nn2)o1 |
68,420,854 | Cc1cn(-c2ccc(C(F)(F)F)cc2)c(=NC(=O)N2CC[C@@H](F)C2)s1 |
86,264,998 | O=C(N1CC(n2cc(-c3ccccc3)nn2)C1)C1(c2ccccc2)CCOCC1 |
82,785,893 | COC(=O)c1ccc(N)c(NC(C)C2CC2)c1 |
136,892,087 | CC[C@H](C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccnn1CC)CC2 |
142,614,615 | c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)cc3)c2)cc1 |
158,577,741 | C.CN(C)CCOCCN(C)C.CN(C)CCOCCN(C)C.O=C(O)c1ccccc1C(=O)OCCO.O=C1OC(=O)c2ccccc21.OCCO |
155,140,175 | C=C1/C=C(O[C@H](c2cc(/C=N/OC)c(C)cn2)c2nnco2)\C=C(\Br)C/N=C(/C)S1 |
22,940,011 | COc1cc(C2CC2)nnc1Oc1ccccc1C |
69,392,979 | O=C(Nc1ccc(C(=O)OCc2ccccc2)s1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCN(Cc2cccc(O)c2)C1 |
52,908,279 | COc1cc(CCl)ccc1S(C)(=O)=O |
158,348,601 | CS(=O)c1cccc(Br)c1.CS(=O)c1cccc([Sn](C)(C)C)c1.C[Sn](C)C.C[Sn](C)C |
132,249,244 | C[C@H]1CC[C@H](NC(=O)c2cc(C3CC3)on2)[C@H](Cc2ccccc2)C1 |
54,260,797 | CC(=O)OCc1ccc(C#CC=CC2=C(C)CCCC2(C)C)nc1 |
66,648,062 | Cc1cc(NN=Cc2cc(N3CCOCC3)nc(OCCN3CCCCC3)n2)oc1C |
89,650,909 | CC(C)(C)OC(C(=O)O)C(C)(C)C=O |
157,550,977 | C.C.C.C=CCOCCOCCOCCOC.COCCOCCOCCOCCC[Si](C)(C)O[Si](C)(C)CCCOCCOCCOCCOC.C[SiH](C)O[SiH](C)C |
169,810,376 | CC1CCC2(C(O)C3OC(CO)C4OC4C3O)CCC3C(=CCC4C3(C)CCC3C(C)CCCC34C)C2C1 |
134,180,205 | CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4nc5ccc(Cl)cc5o4)CC3)c(Cl)c2)cc1 |
16,299,662 | COc1ccc(-c2nc(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)cs2)cc1 |
17,458,685 | CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 |
161,561,199 | CCC(=O)OC.CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)C(C(C)C)C(C)(C)C.COC(=O)CO.CSSCC(=O)NI.CSSCC(=O)O.O=C(CS)NI.O=C(O)CS |
155,164,308 | CC(C)(C)OC(=O)Nc1cnc(C(=O)Nc2ccc3c(c2)CN(C(=O)O)C3)cn1 |
18,579,529 | COc1ccc(NC(=O)CSc2nccn(-c3ccc(Br)cc3)c2=O)cc1 |
110,161,076 | Cc1ccnn1CCC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 |
12,000,395 | N#CCC[C@@H]1CO1 |
167,072,982 | c1ccc(-c2cccc3c2sc2c(-c4cc(-c5cc6c7ccccc7c7ccccc7c6cn5)cc(-c5cc6c7ccccc7c7ccccc7c6cc5-c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)c4)cccc23)cc1 |
167,527,308 | C=C(C[C@H](N)C(Cl)Cl)C(=O)Nc1cnc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c(O)c1 |
86,750,676 | O=P(O)(O)C(c1ccc2cc(O)ccc2c1)P(O)(O)=S |
4,868,347 | CC1CCC2(CC1)NC(=O)N(CC(=O)O)C2=O |
40,096,961 | CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N[C@H](C)c2ccc(F)c(F)c2)cc1 |
121,294,004 | C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]cc(C)c23)c1 |
135,231,691 | C=C(/C(Cl)=C\c1sc2ccc(C#CC)cc2c1C)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |
5,868,214 | C/C(=N/NC(=O)c1cc(C(C)C)[nH]n1)c1cccc([N+](=O)[O-])c1 |
25,127,793 | CCCC(=O)c1ccc(NCc2ccccn2)cc1 |
155,213,966 | CCC(c1ccc(C(F)F)nc1)n1cc(-c2cc(-c3cnn(CC(F)(F)F)c3)c3nc(N)nn3c2)cn1 |
7,162,571 | Cc1cccc(Nc2nc(N3CCOCC3)c3cnn(C)c3n2)c1 |
141,627,752 | COC(=O)Cc1ccc2oc(-c3ccc(OC)cc3OC(C)=O)c(SC)c2c1 |
139,473,968 | O=C1CCC(N2Cc3cc(C4CCN(Cc5cc6n(n5)CCCC6)CC4)ccc3C2=O)C(=O)N1 |
4,381,045 | COc1cccc(OC)c1C(=O)Nc1cccc2c1C(=O)N(C)C2=O |
70,202,818 | NCCCS(=O)(=O)c1cccc(-n2cc(-c3ccccc3)c3c(N)ncnc32)c1 |
96,111,205 | O[C@@H](C[C@@H]1CCCN1CC(F)F)c1ccccc1 |
69,052,622 | CC(=O)c1ccc(NC(=O)c2cc3cc(OCc4ccccc4)ccc3[nH]2)cc1 |
59,749,624 | O=C(O)C1CCCCC1C(=O)N(CCO)CCOC(=O)C1CCCCC1C(=O)N(CCO)CCOC(=O)C1CCCCC1C(=O)N(CCOC(=O)C1CCCCC1C(=O)N(CCO)CCO)CCOC(=O)C1CCCCC1C(=O)N(CCO)CCOC(=O)C1CCCCC1C(=O)N(CCOC(=O)C1CCCCC1C(=O)N(CCO)CCO)CCOC(=O)C1CCCCC1C(=O)N(CCOC(=O)C1CCCCC1C(=O)N(CCO)CCO)CCOC(=O)C1CCCCC1C(=O)N(CCO)CCO |
145,969,984 | O=C(O)c1cccc(/N=C/c2cccc(O)c2O)c1 |
146,520,207 | C/C=C(/Cn1cc(CNC(=O)/C(C#N)=C(\C)c2ccc3cc(N4CCCCC4)ccc3c2)nn1)[C@@H](O)/C(O)=C(/O)[C@H](O)OC |
144,222,369 | CC.CC.Cc1cnn(C2CCOCC2)c1 |
88,519,469 | [H]/N=C/c1ccc(/C=N/[H])c2c3ccc(cc3)c12 |
138,557,809 | COc1c(C)cnc(CN(C(=O)O)c2cc(C)cc(-c3cccc(F)c3)c2)c1C |
99,741,043 | O=C(N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccccc1 |
99,983,645 | COC(=O)C[C@@H](C1=C(O)c2ccccc2C(=O)C1=O)c1cc(OC)c(O)c(OC)c1 |
124,720,444 | CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccccc1F |
157,332,454 | [H]/N=C/OOC[C@H](C(=O)N1C[C@@H](CS)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.[H]/N=C/OOC[C@H](C(=O)N1C[C@@H](CS)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.[H]/N=C/OOC[C@H](C(=O)N1C[C@@H](CS)C... |
2,894,410 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cccs1 |
144,512,687 | C/C=N/C.C=C1C=CCc2c(ccc3c2C(C)(C)C(C)=C3C)N1N.CC.CC.CC1=C=CC1.Cc1cc(C)cc(C)c1 |
160,327,077 | C.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1 |
70,290,208 | CCc1cc2ccc(C(C)(C#N)Cc3cc(C)nc(OC)c3)cc2[nH]c1=O |
125,785,838 | COC(=O)c1ccc(/C=N\NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 |
156,815,768 | CN1CCCCC1.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1.O=CC1CCC1 |
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