Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C23H27N7O2/c1-15(2)25-14-22(31)29(3)18-8-5-17(6-9-18)27-23(32)21-13-26-28-30(21)19-7-4-16-10-11-24-20(16)12-19/h4-9,12-13,15,24-25H,10-11,14H2,1-3H3,(H,27,32)
BOJQCYLFPVDHIQ-UHFFFAOYSA-N
CC(C)NCC(=O)N(C)C1=CC=C(NC(=O)C2=CN=NN2C2=CC=C3CCNC3=C2)C=C1
C23H27N7O2
null
null
1-(2,3-dihydro-1H-indol-6-yl)-N-(4-{N-methyl-2-[(propan-2-yl)amino]acetamido}phenyl)-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C21H25Br3O4/c1-10(25)28-15-5-4-11-16-12(6-7-19(11,15)2)20(3)9-21(23,24)14(26)8-13(20)18(27)17(16)22/h8,11-12,15-17H,4-7,9H2,1-3H3/t11-,12-,15-,16-,17-,19-,20+/m0/s1
BOJRHZHWSOALPP-WJVIRGJQSA-N
[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](Br)C(=O)C2=CC(=O)C(Br)(Br)C[C@]12C
C21H25Br3O4
[H]C12CCC(OC(C)=O)C1(C)CCC1([H])C2([H])C(Br)C(=O)C2=CC(=O)C(Br)(Br)CC12C
[(7S,8R,9S,10R,13S,14S,17S)-2,2,7-tribromo-10,13-dimethyl-3,6-dioxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
(1S,3aS,3bR,4S,9aR,9bS,11aS)-4,8,8-tribromo-9a,11a-dimethyl-5,7-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
null
null
null
InChI=1S/C20H16BrCl2FN2O/c1-3-15-18(17-12(22)8-6-9-13(17)23)19(26(4-2)25-15)20(27)16-11(21)7-5-10-14(16)24/h3,5-10,20,27H,1,4H2,2H3
BOKFNUPJPAQJSH-UHFFFAOYSA-N
CCN1N=C(C=C)C(=C1C(O)C1=C(Br)C=CC=C1F)C1=C(Cl)C=CC=C1Cl
C20H16BrCl2FN2O
null
null
(2-bromo-6-fluorophenyl)[4-(2,6-dichlorophenyl)-3-ethenyl-1-ethyl-1H-pyrazol-5-yl]methanol
null
null
null
InChI=1S/C16H36N2O8/c19-5-1-17(2-6-20)11-15(23)13-25-9-10-26-14-16(24)12-18(3-7-21)4-8-22/h15-16,19-24H,1-14H2
BOKGGVXRVIXABI-UHFFFAOYSA-N
OCCN(CCO)CC(O)COCCOCC(O)CN(CCO)CCO
C16H36N2O8
null
null
3,14-bis(2-hydroxyethyl)-7,10-dioxa-3,14-diazahexadecane-1,5,12,16-tetrol
null
null
null
InChI=1S/C16H22Cl3NO4/c1-5-15(20-13(22)16(17,18)19)10(6-9(2)7-12(15)21)11-8-23-14(3,4)24-11/h5,7,10-12,21H,1,6,8H2,2-4H3,(H,20,22)/t10-,11-,12+,15-/m1/s1
BOKKVRRPKCDVMN-MCYUEQNJSA-N
CC1=C[C@@H]([C@]([C@H](C1)[C@H]2COC(O2)(C)C)(C=C)NC(=O)C(Cl)(Cl)Cl)O
C16H22Cl3NO4
CC1=CC(C(C(C1)C2COC(O2)(C)C)(C=C)NC(=O)C(Cl)(Cl)Cl)O
2,2,2-trichloro-N-[(1R,2S,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-2-hydroxy-4-methylcyclohex-3-en-1-yl]acetamide
2,2,2-trichloro-N-[(1R,2S,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-2-hydroxy-4-methylcyclohex-3-en-1-yl]acetamide
{"alternativeParents":["CHEMONTID:0001316","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"]...
null
null
InChI=1S/C67H111N15O17/c1-7-40(6)56(66(97)76-49(67(98)99)19-11-15-31-71)82-60(91)48(18-10-14-30-70)75-62(93)51(34-41-20-24-43(84)25-21-41)78-59(90)47(17-9-13-29-69)74-64(95)53(36-55(86)87)80-65(96)54(37-83)81-61(92)50(33-39(4)5)77-63(94)52(35-42-22-26-44(85)27-23-42)79-58(89)46(16-8-12-28-68)73-57(88)45(72)32-38(2)3/h2...
BOKOXYAMYCRVSE-PHALVERYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
C67H111N15O17
null
null
(2S)-6-amino-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-methylpentanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-carboxypropanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-3-methylp...
null
null
null
InChI=1S/C30H32ClN5O8S2/c1-19-15-20(16-35-18-32-36(29(35)39)24-11-7-6-10-22(24)31)13-14-23(19)33-27(37)21-9-8-12-25(44-46(5,42)43)26(21)28(38)34-30(2,3)17-45(4,40)41/h6-15,18H,16-17H2,1-5H3,(H,33,37)(H,34,38)
BOKZECOASMVNHE-UHFFFAOYSA-N
CC1=C(NC(=O)C2=C(C(=O)NC(C)(C)C[S](C)(=O)=O)C(O[S](C)(=O)=O)=CC=C2)C=CC(CN2C=NN(C2=O)C2=C(Cl)C=CC=C2)=C1
C30H32ClN5O8S2
CC1=C(NC(=O)C2=C(C(=O)NC(C)(C)CS(C)(=O)=O)C(OS(C)(=O)=O)=CC=C2)C=CC(CN2C=NN(C2=O)C2=C(Cl)C=CC=C2)=C1
null
3-[(4-{[1-(2-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]methyl}-2-methylphenyl)carbamoyl]-2-[(1-methanesulfonyl-2-methylpropan-2-yl)carbamoyl]phenyl methanesulfonate
null
null
null
InChI=1S/C16H21ClN2O3/c1-16(2,3)22-15(20)19-7-5-6-11(10-19)12-8-13(17)14(21-4)18-9-12/h6,8-9H,5,7,10H2,1-4H3
BOKZNPXXVRUMJM-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC=C(C1)C2=CC(=C(N=C2)OC)Cl
C16H21ClN2O3
CC(C)(C)OC(=O)N1CCC=C(C1)C2=CC(=C(N=C2)OC)Cl
tert-butyl 5-(5-chloro-6-methoxypyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
tert-butyl 5'-chloro-6'-methoxy-1,2,5,6-tetrahydro-[3,3'-bipyridine]-1-carboxylate
null
null
null
InChI=1S/C21H17F3N6O4/c1-12-10-34-20(32)29(12)14-6-7-18(16(8-14)21(22,23)24)33-11-15-13(9-25)4-3-5-17(15)30-19(31)28(2)26-27-30/h3-8,12H,10-11H2,1-2H3
BOLCMDZNVXSLJR-UHFFFAOYSA-N
CC1COC(=O)N1C1=CC(=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C21H17F3N6O4
null
null
2-{[4-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C24H23FN2O4/c1-3-26-24(28)23(27-29-4-2)21-16-20(13-14-22(21)25)31-19-12-8-11-18(15-19)30-17-9-6-5-7-10-17/h5-16H,3-4H2,1-2H3,(H,26,28)/b27-23+
BOLGHPXXDRYCMT-SLEBQGDGSA-N
CCNC(=O)C(=N\OCC)\C1=CC(OC2=CC(OC3=CC=CC=C3)=CC=C2)=CC=C1F
C24H23FN2O4
null
null
(2E)-2-(ethoxyimino)-N-ethyl-2-[2-fluoro-5-(3-phenoxyphenoxy)phenyl]acetamide
null
null
null
InChI=1S/C19H17F3N2O/c1-3-12-4-6-13(7-5-12)17-11-18(25)23(2)24(17)16-9-8-14(20)10-15(16)19(21)22/h4-11,19H,3H2,1-2H3
BOLJIXOQADOZDN-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C1=CC(=O)N(C)N1C1=C(C=C(F)C=C1)C(F)F
C19H17F3N2O
null
null
1-[2-(difluoromethyl)-4-fluorophenyl]-5-(4-ethylphenyl)-2-methyl-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C29H34BrN5O9/c30-19-8-6-18(7-9-19)15-22(29(44)35-21(27(31)42)14-17-4-2-1-3-5-17)34-24(37)16-32-28(43)20(10-12-25(38)39)33-23(36)11-13-26(40)41/h1-9,20-22H,10-16H2,(H2,31,42)(H,32,43)(H,33,36)(H,34,37)(H,35,44)(H,38,39)(H,40,41)/t20-,21-,22-/m0/s1
BOLJLURWQOTFII-FKBYEOEOSA-N
NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(Br)C=C1)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O
C29H34BrN5O9
null
null
(4S)-4-[({[(1S)-2-(4-bromophenyl)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-4-(3-carboxypropanamido)butanoic acid
null
null
null
InChI=1S/C28H34O/c1-4-6-8-12-22(11-7-5-2)26-19-24-13-9-10-14-25(24)20-27(26)28(29)23-17-15-21(3)16-18-23/h9-10,12-20,28-29H,4-8,11H2,1-3H3/b22-12+
BOLMDIPRZXLODF-WSDLNYQXSA-N
CCCC\C=C(/CCCC)C1=CC2=C(C=CC=C2)C=C1C(O)C1=CC=C(C)C=C1
C28H34O
null
null
{3-[(5E)-dec-5-en-5-yl]naphthalen-2-yl}(4-methylphenyl)methanol
null
null
null
InChI=1S/C17H28O3/c1-6-20-17(19)15(5)16(18)12-8-11-14(4)10-7-9-13(2)3/h9,11,15H,6-8,10,12H2,1-5H3/b14-11+
BOLQDRIDIXNORC-SDNWHVSQSA-N
CCOC(=O)C(C)C(=O)CC\C=C(/C)CCC=C(C)C
C17H28O3
CCOC(=O)C(C)C(=O)CCC=C(C)CCC=C(C)C
ethyl (6E)-2,7,11-trimethyl-3-oxododeca-6,10-dienoate
ethyl (6E)-2,7,11-trimethyl-3-oxododeca-6,10-dienoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0001114","CHEMONTID:0000133","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Acyclic monoterpenoid","Beta-keto acid","Fatty acid ester","Fatty acyl","1,3-dicarbonyl compound...
null
null
InChI=1S/C13H7F4N3O3/c14-9-5-8(1-2-10(9)23-13(15,16)17)22-12-4-7(21)3-11-18-6-19-20(11)12/h1-6,21H
BOLVRZQIHBBDGS-UHFFFAOYSA-N
OC1=CC2=NC=NN2C(OC2=CC(F)=C(OC(F)(F)F)C=C2)=C1
C13H7F4N3O3
null
null
5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-[1,2,4]triazolo[1,5-a]pyridin-7-ol
null
null
null
InChI=1S/C15H22ClN3O2/c1-11(2)3-8-21-15(20)12-9-13(16)14(18-10-12)19-6-4-17-5-7-19/h9-11,17H,3-8H2,1-2H3
BOLVZEJDGVWEQB-UHFFFAOYSA-N
CC(C)CCOC(=O)C1=CC(=C(N=C1)N2CCNCC2)Cl
C15H22ClN3O2
CC(C)CCOC(=O)C1=CC(=C(N=C1)N2CCNCC2)Cl
3-methylbutyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate
3-methylbutyl 5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylate
null
{"ca":1,"cn":1,"ep":1,"jp":1,"no":1,"us":2,"wo":1}
null
InChI=1S/C25H26ClF3N6O3S/c1-6-39-22-12-30-23(37-5)34(22)20-10-17(25(27,28)29)21(11-18(20)26)38-13-16-15(14(2)3)8-7-9-19(16)35-24(36)33(4)31-32-35/h7-12,14H,6,13H2,1-5H3
BOMAURRYYGYZGQ-UHFFFAOYSA-N
CCSC1=CN=C(OC)N1C1=CC(=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C25H26ClF3N6O3S
CCSC1=CN=C(OC)N1C1=CC(=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
null
1-[2-({5-chloro-4-[5-(ethylsulfanyl)-2-methoxy-1H-imidazol-1-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H19BrN4O3/c1-3-24-20-15(16(22)18-2)21-13-8-11(23-9-10-4-5-10)6-7-12(13)14(17)19-21/h6-8,10H,3-5,9H2,1-2H3,(H,18,22)/b20-15-
BOMAZHCAVRSPIV-HKWRFOASSA-N
CCO\N=C(/N1N=C(Br)C2=CC=C(OCC3CC3)C=C12)C(=O)NC
C16H19BrN4O3
null
null
(2Z)-2-[3-bromo-6-(cyclopropylmethoxy)-1H-indazol-1-yl]-2-(ethoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C25H33NO5Si/c1-16-23(26(24(16)27)18-11-13-19(28-5)21(15-18)30-7)17-10-12-20(29-6)22(14-17)31-32(8,9)25(2,3)4/h10-15,23H,1H2,2-9H3/t23-/m1/s1
BOMDZKJPSSKUCX-HSZRJFAPSA-N
CC(C)(C)[Si](C)(C)OC1=C(C=CC(=C1)[C@H]2C(=C)C(=O)N2C3=CC(=C(C=C3)OC)OC)OC
C25H33NO5Si
CC(C)(C)[Si](C)(C)OC1=C(C=CC(=C1)C2C(=C)C(=O)N2C3=CC(=C(C=C3)OC)OC)OC
(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-3-methylideneazetidin-2-one
(4S)-4-{3-[(tert-butyldimethylsilyl)oxy]-4-methoxyphenyl}-1-(3,4-dimethoxyphenyl)-3-methylideneazetidin-2-one
null
null
null
InChI=1S/C19H15F3N2O3/c20-12-3-1-2-11(4-12)15(6-23)14(5-18(25)27-13-9-26-10-13)19-16(21)7-24-8-17(19)22/h1-4,7-8,13-15H,5,9-10H2/t14-,15-/m0/s1
BOMIAACZMSYEIF-PTTDRDKLSA-N
FC1=CC=CC(=C1)[C@H](C#N)[C@H](CC(=O)OC1COC1)C1=C(F)C=NC=C1F
C19H15F3N2O3
null
null
oxetan-3-yl (3S,4R)-4-cyano-3-(3,5-difluoropyridin-4-yl)-4-(3-fluorophenyl)butanoate
null
null
null
InChI=1S/C25H28N4O6/c1-15(2)35-23(30)21-17(4)27-25(34-5)28(22(21)19-12-9-13-20(14-19)29(32)33)24(31)26-16(3)18-10-7-6-8-11-18/h6-16,22H,1-5H3,(H,26,31)/t16-,22-/m0/s1
BOMIFIYSHOZUCK-AOMKIAJQSA-N
COC1=NC(C)=C([C@@H](N1C(=O)N[C@@H](C)C1=CC=CC=C1)C1=CC(=CC=C1)[N](=O)=O)C(=O)OC(C)C
C25H28N4O6
null
null
propan-2-yl (6S)-2-methoxy-4-methyl-6-(3-nitrophenyl)-1-{[(1S)-1-phenylethyl]carbamoyl}-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C20H16BrIN4O2/c1-12-4-3-5-25-18(12)26(11-13-9-23-24(2)10-13)20(28)17(19(25)27)14-6-15(21)8-16(22)7-14/h3-10H,11H2,1-2H3
BOMKMJFNNDSBGQ-UHFFFAOYSA-N
CN1C=C(C[N+]2=C3N(C=CC=C3C)C(=O)[C-](C3=CC(Br)=CC(I)=C3)C2=O)C=N1
C20H16BrIN4O2
null
null
3-(3-bromo-5-iodophenyl)-9-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C69H103N21O18/c1-36(2)28-45(82-57(96)42(71)14-7-8-24-70)60(99)81-44(22-23-53(72)93)59(98)88-56(37(3)91)65(104)85-47(30-39-18-20-41(92)21-19-39)62(101)87-49(32-54(73)94)66(105)89-26-10-16-51(89)64(103)84-48(31-40-34-77-35-79-40)63(102)83-46(29-38-12-5-4-6-13-38)61(100)80-43(15-9-25-78-69(75)76)58(97)86-50(33-55...
BOMKSJXDIVZUOX-TUGTURFRSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
C69H103N21O18
null
null
(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanamido]butanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-3-ph...
null
null
null
InChI=1S/C20H17ClFN3O2/c1-3-27-19(26)8-15(20-17(21)5-4-6-18(20)22)16(10-24)14-7-13(9-23)12(2)25-11-14/h4-7,11,15-16H,3,8H2,1-2H3/t15-,16-/m0/s1
BOMLRIJZWAMLBU-HOTGVXAUSA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(C)C(=C1)C#N)C1=C(Cl)C=CC=C1F
C20H17ClFN3O2
null
null
ethyl (3S,4R)-3-(2-chloro-6-fluorophenyl)-4-cyano-4-(5-cyano-6-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C45H61N5O6SSi/c1-44(2,3)58(4,5)56-37(34-15-17-36(51)41-35(34)16-18-40(53)48-41)28-46-26-33-27-47-43(57-33)49-39(52)14-10-12-30-11-9-13-32(25-30)45(21-7-6-8-22-45)42(54)55-38-29-50-23-19-31(38)20-24-50/h9,11,13,15-18,25,27,31,37-38,46,51H,6-8,10,12,14,19-24,26,28-29H2,1-5H3,(H,48,53)(H,47,49,52)/t37-,38-/m0/s1
BOMMRGKXFWIXJA-UWXQCODUSA-N
CC(C)(C)[Si](C)(C)O[C@@H](CNCC1=CN=C(S1)NC(=O)CCCC2=CC(=CC=C2)C3(CCCCC3)C(=O)O[C@H]4CN5CCC4CC5)C6=C7C=CC(=O)NC7=C(C=C6)O
C45H61N5O6SSi
CC(C)(C)[Si](C)(C)OC(CNCC1=CN=C(S1)NC(=O)CCCC2=CC(=CC=C2)C3(CCCCC3)C(=O)OC4CN5CCC4CC5)C6=C7C=CC(=O)NC7=C(C=C6)O
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylate
(3R)-1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-{[5-({[(2R)-2-[(tert-butyldimethylsilyl)oxy]-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]amino}methyl)-1,3-thiazol-2-yl]carbamoyl}propyl)phenyl]cyclohexane-1-carboxylate
null
{"wo":1}
null
InChI=1S/C16H9NO2/c17-10-12-6-2-1-5-11(12)9-15-16(18)13-7-3-4-8-14(13)19-15/h1-9H/b15-9-
BOMRHOOCHJXDSZ-DHDCSXOGSA-N
C1=CC=C(C(=C1)/C=C\2/C(=O)C3=CC=CC=C3O2)C#N
C16H9NO2
C1=CC=C(C(=C1)C=C2C(=O)C3=CC=CC=C3O2)C#N
2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile
2-{[(2Z)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzonitrile
null
null
null
InChI=1S/C19H22N2O3.2ClH/c1-2-4-16(5-3-1)21-10-8-20(9-11-21)12-13-22-17-6-7-18-19(14-17)24-15-23-18;;/h1-7,14H,8-13,15H2;2*1H
BOMWEQSVNXSIJP-UHFFFAOYSA-N
C(CN1CCN(CC1)C1=CC=CC=C1)OC1=CC=C2OCOC2=C1.Cl.Cl
C19H24Cl2N2O3
null
null
1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-4-phenylpiperazine dihydrochloride
null
null
null
InChI=1S/C58H41NO/c1-57(49-29-9-3-22-42(49)43-23-4-10-30-50(43)57)38-18-15-20-40(36-38)59(53-33-13-7-26-46(53)47-28-17-35-55-56(47)48-27-8-14-34-54(48)60-55)41-21-16-19-39(37-41)58(2)51-31-11-5-24-44(51)45-25-6-12-32-52(45)58/h3-37H,1-2H3
BONAZBRGRPPENB-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)N(C1=CC(=CC=C1)C1(C)C2=CC=CC=C2C2=CC=CC=C12)C1=C(C=CC=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
C58H41NO
null
null
3-(9-methyl-9H-fluoren-9-yl)-N-[3-(9-methyl-9H-fluoren-9-yl)phenyl]-N-(2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)aniline
null
null
null
InChI=1S/C14H16N4O6/c1-8(19)22-6-11-10(23-9(2)20)5-13(24-11)17-4-3-12-15-7-16-18(12)14(17)21/h3-4,7,10-11,13H,5-6H2,1-2H3/t10-,11+,13+/m0/s1
BONBRRHRPDOKOK-DMDPSCGWSA-N
CC(=O)OC[C@H]1O[C@H](C[C@@H]1OC(C)=O)N1C=CC2=NC=NN2C1=O
C14H16N4O6
CC(=O)OCC1OC(CC1OC(C)=O)N1C=CC2=NC=NN2C1=O
null
[(2R,3S,5R)-3-(acetyloxy)-5-{5-oxo-5H,6H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl}oxolan-2-yl]methyl acetate
null
null
null
InChI=1S/O8Si4/c1-9-3-11(4-9)7-12(8-11)5-10(2)6-12
BONDQKOKVVPFIJ-UHFFFAOYSA-N
O=[Si]1O[Si]2(O1)O[Si]1(O[Si](=O)O1)O2
O8Si4
null
null
dispiro[3.1.3⁶.1⁴]tetrasiloxane-2,8-dione
null
null
null
InChI=1S/C17H15FN2O2S/c1-10-4-2-3-5-14(10)20-16(21)15-12(9-22-17(15)23)11-8-19-7-6-13(11)18/h2-8,12,15H,9H2,1H3,(H,20,21)
BONFLQXKJNMZEC-UHFFFAOYSA-N
CC1=C(NC(=O)C2C(COC2=S)C2=CN=CC=C2F)C=CC=C1
C17H15FN2O2S
null
null
4-(4-fluoropyridin-3-yl)-N-(2-methylphenyl)-2-sulfanylideneoxolane-3-carboxamide
null
null
null
InChI=1S/C14H15N3O/c1-3-5-12-8-11(10-18-4-2)6-7-13(12)14-9-15-17-16-14/h1,6-9H,4-5,10H2,2H3,(H,15,16,17)
BONFXHZKRCINGL-UHFFFAOYSA-N
CCOCC1=CC(CC#C)=C(C=C1)C1=NNN=C1
C14H15N3O
null
null
4-[4-(ethoxymethyl)-2-(prop-2-yn-1-yl)phenyl]-2H-1,2,3-triazole
null
null
null
InChI=1S/C23H22FN5O4S/c1-28-23(30)29(27-26-28)17-5-4-6-19(34-3)16(17)12-32-18-10-9-14(11-15(18)13-7-8-13)21-25-22(31-2)20(24)33-21/h4-6,9-11,13H,7-8,12H2,1-3H3
BONGBDXZXABYMG-UHFFFAOYSA-N
COC1=C(F)OC(=N1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C23H22FN5O4S
null
null
1-(2-{[2-cyclopropyl-4-(5-fluoro-4-methoxy-1,3-oxazol-2-yl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H34F2N3O10P/c1-16(23(36)40-15-27(2,3)4)32-44(39,43-19-11-7-9-17-8-5-6-10-18(17)19)41-14-20-22(35)28(38,24(29)30)25(42-20)33-13-12-21(34)31-26(33)37/h5-13,16,20,22,24-25,35,38H,14-15H2,1-4H3,(H,32,39)(H,31,34,37)/t16-,20-,22-,25-,28+,44?/m1/s1
BONGEEYUOARLRC-HEWMZRPXSA-N
C[C@@H](N[P](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@@](O)(C(F)F)[C@@H]1O)OC1=CC=CC2=C1C=CC=C2)C(=O)OCC(C)(C)C
C28H34F2N3O10P
null
null
2,2-dimethylpropyl (2R)-2-[({[(2R,3R,4R,5R)-4-(difluoromethyl)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl)amino]propanoate
null
null
null
InChI=1S/C20H21FN6O2/c1-12(23-20(28)18-13(2)24-26(3)19(18)21)9-14-5-6-16(15(10-14)11-22)27-8-7-17(25-27)29-4/h5-8,10,12H,9H2,1-4H3,(H,23,28)
BONIEKKJTDZQIN-UHFFFAOYSA-N
COC1=NN(C=C1)C1=C(C=C(CC(C)NC(=O)C2=C(F)N(C)N=C2C)C=C1)C#N
C20H21FN6O2
null
null
N-{1-[3-cyano-4-(3-methoxy-1H-pyrazol-1-yl)phenyl]propan-2-yl}-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/2C13H9N4.2C5H5N.2CH3BN.2Fe/c2*1-3-7-14-10(5-1)12-9-13(17-16-12)11-6-2-4-8-15-11;2*1-2-4-6-5-3-1;2*2-1-3;;/h2*1-9H;2*1-5H;2*2H3;;/q;;;;2*-1;2*+1
BONKHRQOSYXGOS-UHFFFAOYSA-N
[H-][B+3]([H-])([H-])[C-]#[N][Fe++]123([N-]4C(=CC5=[N]4[Fe++]4([N]#[C-][B+3]([H-])([H-])[H-])([N-]6C(=CC(C7=CC=CC=[N]17)=[N]26)C1=CC=CC=[N]41)([N]1=CC=CC=C51)[N]1=CC=CC=C1)C1=CC=CC=[N]31)[N]1=CC=CC=C1 |c:8,10,21,26,37,45,53,55,60,68,70,t:24,28,31,35,39,43,47,51,58,62,66,(21.45,6.91,;20.22,7.62,;20.93,8.85,;19.51,8.85,;...
C38H34B2Fe2N12
null
null
null
null
null
null
InChI=1S/C20H16ClNO5/c1-25-19(23)16(20(24)26-2)15-17(12-8-10-14(21)11-9-12)22-27-18(15)13-6-4-3-5-7-13/h3-11,16H,1-2H3
BONKUEXMWIATEV-UHFFFAOYSA-N
COC(=O)C(C(=O)OC)C1=C(ON=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1
C20H16ClNO5
COC(=O)C(C(=O)OC)C1=C(ON=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1
dimethyl 2-[3-(4-chlorophenyl)-5-phenyl-1,2-oxazol-4-yl]propanedioate
1,3-dimethyl 2-[3-(4-chlorophenyl)-5-phenyl-1,2-oxazol-4-yl]propanedioate
{"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0001030","CHEMONTID:0000133","CHEMONTID:0003416","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001099","intermediateNodes":[...
null
null
InChI=1S/C19H20F3N3OS/c20-19(21,22)26-15-9-5-12(6-10-15)16(11-1-2-11)27-18-24-23-17(13-3-4-13)25(18)14-7-8-14/h5-6,9-11,13-14,16H,1-4,7-8H2
BONMBWPENCUNQU-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C(C=C1)C(SC1=NN=C(C2CC2)N1C1CC1)C1CC1
C19H20F3N3OS
null
null
3,4-dicyclopropyl-5-({cyclopropyl[4-(trifluoromethoxy)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C14H18ClNO2/c1-11(15)10-16(12-8-6-5-7-9-12)13(17)18-14(2,3)4/h5-9H,1,10H2,2-4H3
BONOFGHCXRRTMB-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(CC(Cl)=C)C1=CC=CC=C1
C14H18ClNO2
null
null
tert-butyl N-(2-chloroprop-2-en-1-yl)-N-phenylcarbamate
null
null
null
InChI=1S/C18H27NO3S/c1-3-10-19-12-14(13-22-23(2,20)21)11-17-16-7-5-4-6-15(16)8-9-18(17)19/h4-7,14,17-18H,3,8-13H2,1-2H3
BONPVCXFCDKYSD-UHFFFAOYSA-N
CCCN1CC(CO[S](C)(=O)=O)CC2C1CCC1=CC=CC=C21
C18H27NO3S
null
null
{4-propyl-1H,2H,3H,4H,4aH,5H,6H,10bH-benzo[f]quinolin-2-yl}methyl methanesulfonate
null
null
null
InChI=1S/C13H13FO3/c14-9-3-1-8(2-4-9)12-6-10-5-11(16-12)7-13(15)17-10/h1-4,10-12H,5-7H2/t10-,11-,12-/m1/s1
BONUEBWSWRJOOK-IJLUTSLNSA-N
[H][C@@]12C[C@@H](O[C@@]([H])(CC(=O)O1)C2)C1=CC=C(F)C=C1
C13H13FO3
null
null
(1R,5R,7R)-7-(4-fluorophenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
null
null
null
InChI=1S/C42H58O8/c1-37(2)31-13-16-42(7)35(28(43)23-26-27-24-39(4,36(45)46)18-17-38(27,3)19-20-41(26,42)6)40(31,5)15-14-32(37)50-33(44)12-11-25-21-29(47-8)34(49-10)30(22-25)48-9/h11-12,21-23,27,31-32,35H,13-20,24H2,1-10H3,(H,45,46)/b12-11+/t27-,31-,32-,35+,38+,39-,40-,41+,42+/m0/s1
BONZPWUSYVCKJD-FSFONNLQSA-N
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C\C4=CC(OC)=C(OC)C(OC)=C4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
C42H58O8
COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C)[C@H]4C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc(OC)c1OC
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0000059","CHEMONTID:0003480","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000324","CHEMONTID:0004325","CHEMONTID:0000128","CHEMONTID:0000346","CHEMONTID:0003626","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C21H21NO/c23-21(11-5-4-10-18-8-2-1-3-9-18)19-12-14-20(15-13-19)22-16-6-7-17-22/h1-9,12-17,21,23H,10-11H2/b5-4+
BONZTVNBKGXTFR-SNAWJCMRSA-N
OC(C\C=C\CC1=CC=CC=C1)C1=CC=C(C=C1)N1C=CC=C1
C21H21NO
null
null
(3E)-5-phenyl-1-[4-(1H-pyrrol-1-yl)phenyl]pent-3-en-1-ol
null
null
null
InChI=1S/C27H30FN3O4/c1-17-14-31(18(2)16-32)27(34)22-12-19(8-9-20-6-4-5-7-23(20)28)13-29-25(22)35-24(17)15-30(3)26(33)21-10-11-21/h4-7,12-13,17-18,21,24,32H,10-11,14-16H2,1-3H3/t17-,18+,24-/m0/s1
BOOFTXQBSTYLBJ-RHGYRFJNSA-N
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CC2)OC2=NC=C(C=C2C1=O)C#CC1=C(F)C=CC=C1
C27H30FN3O4
CC1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)OC1CN(C)C(=O)C4CC4)C(C)CO
N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide
N-{[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2H,3H,4H,5H,6H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl}-N-methylcyclopropanecarboxamide
null
null
null
InChI=1S/C46H39N5O8S3/c1-57-50-37(35-28-61-45(47-35)49-46(32-22-12-5-13-23-32,33-24-14-6-15-25-33)34-26-16-7-17-27-34)41(52)48-38-42(53)51-39(36(29-60-43(38)51)59-62(2,55)56)44(54)58-40(30-18-8-3-9-19-30)31-20-10-4-11-21-31/h3-28,38,40,43H,29H2,1-2H3,(H,47,49)(H,48,52)/b50-37-/t38-,43-/m1/s1
BOOFWPGLUNJPAP-SRTJNNMVSA-N
CO/N=C(/C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)\C(=O)N[C@H]5[C@@H]6N(C5=O)C(=C(CS6)OS(=O)(=O)C)C(=O)OC(C7=CC=CC=C7)C8=CC=CC=C8
C46H39N5O8S3
CON=C(C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5C6N(C5=O)C(=C(CS6)OS(=O)(=O)C)C(=O)OC(C7=CC=CC=C7)C8=CC=CC=C8
benzhydryl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
diphenylmethyl (6R,7R)-3-(methanesulfonyloxy)-7-[(2Z)-2-(methoxyimino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
null
null
null
InChI=1S/C25H29F2N7O4/c1-6-16-13-17(33-24(38-23(26)27)28-22(7-2)29-33)11-12-20(16)36-14-18-19(34-25(35)32(5)30-31-34)9-8-10-21(18)37-15(3)4/h8-13,15,23H,6-7,14H2,1-5H3
BOOKHNLONBNRDG-UHFFFAOYSA-N
CCC1=NN(C(OC(F)F)=N1)C1=CC(CC)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C25H29F2N7O4
CCC1=NN(C(OC(F)F)=N1)C1=CC(CC)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
null
1-[2-({4-[5-(difluoromethoxy)-3-ethyl-1H-1,2,4-triazol-1-yl]-2-ethylphenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H16ClN3O3/c1-2-22-14-11(16)6-7-12(17-14)19-13(20)9-10-5-3-4-8-18(10)15(19)21/h6-7,9H,2-5,8H2,1H3
BOOMAOFEQKFIQY-UHFFFAOYSA-N
CCOC1=NC(=CC=C1Cl)N1C(=O)C=C2CCCCN2C1=O
C15H16ClN3O3
null
null
2-(5-chloro-6-ethoxypyridin-2-yl)-1H,2H,3H,5H,6H,7H,8H-pyrido[1,2-c]pyrimidine-1,3-dione
null
null
null
InChI=1S/C22H19ClN4O3S/c1-26(2)20-15-16(10-11-21(20)30-17-7-4-3-5-8-17)19-12-14-25-27(19)31(28,29)22-18(23)9-6-13-24-22/h3-15H,1-2H3
BOONZVVLOKULMK-UHFFFAOYSA-N
CN(C)C1=C(OC2=CC=CC=C2)C=CC(=C1)C1=CC=NN1[S](=O)(=O)C1=C(Cl)C=CC=N1
C22H19ClN4O3S
null
null
5-{1-[(3-chloropyridin-2-yl)sulfonyl]-1H-pyrazol-5-yl}-N,N-dimethyl-2-phenoxyaniline
null
null
null
InChI=1S/C20H18N2O4/c1-12-8-13(2)10-15(9-12)22-18(14-4-6-16(26-3)7-5-14)21-11-17(19(22)23)20(24)25/h4-11H,1-3H3,(H,24,25)
BOOWHSUEZTUTMW-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NC=C(C(O)=O)C(=O)N1C1=CC(C)=CC(C)=C1
C20H18N2O4
COC1=CC=C(C=C1)C1=NC=C(C(O)=O)C(=O)N1C1=CC(C)=CC(C)=C1
null
1-(3,5-dimethylphenyl)-2-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C24H20F3IN4O3S/c1-31-23(33)32(30-29-31)18-5-3-4-15(13-6-7-13)16(18)11-34-19-9-8-14(10-17(19)24(25,26)27)21-20(36-2)12-35-22(21)28/h3-5,8-10,12-13H,6-7,11H2,1-2H3
BOOWNGXQPTVYGO-UHFFFAOYSA-N
CSC1=COC(I)=C1C1=CC(=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C24H20F3IN4O3S
null
null
1-[3-cyclopropyl-2-({4-[2-iodo-4-(methylsulfanyl)furan-3-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H27F2NO3/c28-22-8-4-20(5-9-22)27(21-6-10-23(29)11-7-21)33-24-2-1-14-30(17-24)15-13-19-3-12-25-26(16-19)32-18-31-25/h3-12,16,24,27H,1-2,13-15,17-18H2
BOOXGAUVNJPWKM-UHFFFAOYSA-N
C1CC(CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
C27H27F2NO3
C1CC(CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[bis(4-fluorophenyl)methoxy]piperidine
1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-[bis(4-fluorophenyl)methoxy]piperidine
{"alternativeParents":["CHEMONTID:0000186","CHEMONTID:0002542","CHEMONTID:0000296","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0001031","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:000415...
{"ep":2,"us":4}
null
InChI=1S/C22H8ClN5O3/c23-15-6-5-11(7-18(15)28(29)30)14-10-31-22-13-4-2-1-3-12(13)20-21(19(14)22)27-17(9-25)16(8-24)26-20/h1-7,10H
BOOYGNPEZDBVDV-UHFFFAOYSA-N
ClC1=C(C=C(C=C1)C1=COC2=C3C=CC=CC3=C3N=C(C#N)C(=NC3=C12)C#N)[N](=O)=O
C22H8ClN5O3
null
null
5-(4-chloro-3-nitrophenyl)-3-oxa-8,11-diazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,4,6,8,10,12,14,16-octaene-9,10-dicarbonitrile
null
null
null
InChI=1S/C38H42N8O4/c1-19-23(7-9-35(47)49-5)31-18-32-24(8-10-36(48)50-6)20(2)28(42-32)16-33-38(26-12-14-40-46-26)22(4)30(44-33)17-34-37(25-11-13-39-45-25)21(3)29(43-34)15-27(19)41-31/h15-18,25-26,42-43H,7-14H2,1-6H3/b27-15-,28-16-,29-15?,30-17-,31-18?,32-18-,33-16?,34-17?
BOOZQDVROAWPQU-JACPKKHXSA-N
COC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(C5CCN=N5)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(=O)OC)=C4C)/C(C)=C3C1CCN=N1
C38H42N8O4
COC(=O)CCC1=C(C)C2=CC3=NC(=CC4=C(C5CCN=N5)C(C)=C(N4)C=C4N=C(C=C1N2)C(CCC(=O)OC)=C4C)C(C)=C3C1CCN=N1
null
methyl 3-[9,14-bis(4,5-dihydro-3H-pyrazol-3-yl)-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoate
null
null
null
InChI=1S/C15H19NO5/c17-14(11-5-2-1-3-6-11)16-12(15(18)19)7-8-13-20-9-4-10-21-13/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H,18,19)
BOPAZFNMKVMVAU-UHFFFAOYSA-N
OC(=O)C(CCC1OCCCO1)NC(=O)C1=CC=CC=C1
C15H19NO5
null
null
4-(1,3-dioxan-2-yl)-2-(phenylformamido)butanoic acid
null
null
null
InChI=1S/C19H14N4O2S/c24-18(20-13-7-3-1-4-8-13)15-11-17(25-23-15)16-12-26-19(22-16)21-14-9-5-2-6-10-14/h1-12H,(H,20,24)(H,21,22)
BOPJWDQJEOTUAD-UHFFFAOYSA-N
C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=NO3)C(=O)NC4=CC=CC=C4
C19H14N4O2S
C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=NO3)C(=O)NC4=CC=CC=C4
5-(2-anilino-1,3-thiazol-4-yl)-N-phenyl-1,2-oxazole-3-carboxamide
N-phenyl-5-[2-(phenylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxamide
null
null
null
InChI=1S/C22H20ClF3N2O2/c1-11-8-14(23)9-12(2)18(11)16-7-5-6-15-17(10-13(3)28-19(15)16)20(22(24,25)26)30-21(29)27-4/h5-10,20H,1-4H3,(H,27,29)
BOPOEEAWODSSSO-UHFFFAOYSA-N
CNC(=O)OC(C1=CC(C)=NC2=C1C=CC=C2C1=C(C)C=C(Cl)C=C1C)C(F)(F)F
C22H20ClF3N2O2
CC1=CC(=CC(=C1C2=CC=CC3=C2N=C(C=C3C(C(F)(F)F)OC(=O)NC)C)C)Cl
[1-[8-(4-chloro-2,6-dimethylphenyl)-2-methylquinolin-4-yl]-2,2,2-trifluoroethyl] N-methylcarbamate
1-[8-(4-chloro-2,6-dimethylphenyl)-2-methylquinolin-4-yl]-2,2,2-trifluoroethyl N-methylcarbamate
{"alternativeParents":["CHEMONTID:0004209","CHEMONTID:0004152","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"...
{"ca":1,"ep":1,"jp":1,"us":1}
null
InChI=1S/C62H37N5S/c1-3-19-38(20-4-1)58-59(39-21-5-2-6-22-39)64-60-46(63-58)28-17-34-52(60)65-50-32-15-10-26-43(50)57-53(65)37-45-42-25-9-14-31-49(42)67(51-33-18-36-55-56(51)44-27-11-16-35-54(44)68-55)61(45)62(57)66-47-29-12-7-23-40(47)41-24-8-13-30-48(41)66/h1-37H
BOPRIAKEUPQPFG-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C(C=CC=C12)N1C2=CC=CC=C2C2=C1C(N1C3=CC=CC=C3C3=CC=CC=C13)=C1C(=C2)N(C2=CC=CC=C12)C1=CC=CC2=C1N=C(C1=CC=CC=C1)C(=N2)C1=CC=CC=C1
C62H37N5S
null
null
9-[11-(2,3-diphenylquinoxalin-5-yl)-5-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-5H,11H-indolo[3,2-b]carbazol-6-yl]-9H-carbazole
null
null
null
InChI=1S/C42H82O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-41H2,1-2H3/b26-25+
BOPSFSIULRPQCU-OCEACIFDSA-N
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C\CCCCCCCCCCCCCC
C42H82O2
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCCCCCCCC
octadecyl (E)-tetracos-9-enoate
octadecyl (9E)-tetracos-9-enoate
{"alternativeParents":["CHEMONTID:0001722","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003322","intermediateNodes":["CHEMONTID:0001723"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMON...
null
null
InChI=1S/C30H31N9O5S/c1-45(42,43)33-16-22-14-26(39(37-22)23-7-4-6-19(13-23)29-35-36-30(31)44-29)28(41)34-27-10-9-20(15-32-27)25-8-3-2-5-21(25)17-38-12-11-24(40)18-38/h2-10,13-15,24,33,40H,11-12,16-18H2,1H3,(H2,31,36)(H,32,34,41)/t24-/m1/s1
BOPSMLQBKSGYEW-XMMPIXPASA-N
C[S](=O)(=O)NCC1=NN(C(=C1)C(=O)NC1=CC=C(C=N1)C1=C(CN2CC[C@@H](O)C2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)O1
C30H31N9O5S
null
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N-[5-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)pyridin-2-yl]-3-(methanesulfonamidomethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C29H30F6N4O4/c30-28(31,32)21-11-19(12-22(13-21)29(33,34)35)17-43-27(42)38-10-8-24(40)39-23(38)16-37(15-18-5-2-1-3-6-18)26(41)25(39)20-7-4-9-36-14-20/h1-3,5-6,11-13,20,23,25,36H,4,7-10,14-17H2
BOPSXSJZZPSNQR-UHFFFAOYSA-N
FC(F)(F)C1=CC(=CC(COC(=O)N2CCC(=O)N3C2CN(CC2=CC=CC=C2)C(=O)C3C2CCCNC2)=C1)C(F)(F)F
C29H30F6N4O4
C1CC(CNC1)C2C(=O)N(CC3N2C(=O)CCN3C(=O)OCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)CC5=CC=CC=C5
[3,5-bis(trifluoromethyl)phenyl]methyl 8-benzyl-4,7-dioxo-6-piperidin-3-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
[3,5-bis(trifluoromethyl)phenyl]methyl 8-benzyl-4,7-dioxo-6-(piperidin-3-yl)-octahydro-1H-pyrazino[1,2-a]pyrimidine-1-carboxylate
null
{"us":1}
null
InChI=1S/C23H25N3O5/c1-6-26-22(27)19(20(21(25-26)29-5)31-23(28)30-7-2)16-9-8-13(3)18-14(4)10-15(12-24)11-17(16)18/h9-11,13H,6-8H2,1-5H3
BOPXGYMJUXWXOQ-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(CC)N=C1OC)C1=CCC(C)C2=C(C)C=C(C=C12)C#N
C23H25N3O5
null
null
5-(7-cyano-4,5-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C24H24BrClN2O2/c25-24-11-21(26)5-4-20(24)16-30-23-9-17(3-6-22-2-1-7-29-22)8-18(10-23)12-27-13-19-14-28-15-19/h1-11,19,27-28H,12-16H2/b6-3+
BOPXIAREGLAKFM-ZZXKWVIFSA-N
C1C(CN1)CNCC2=CC(=CC(=C2)OCC3=C(C=C(C=C3)Cl)Br)/C=C/C4=CC=CO4
C24H24BrClN2O2
C1C(CN1)CNCC2=CC(=CC(=C2)OCC3=C(C=C(C=C3)Cl)Br)C=CC4=CC=CO4
1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-[(E)-2-(furan-2-yl)ethenyl]phenyl]methyl]methanamine
[(azetidin-3-yl)methyl]({3-[(2-bromo-4-chlorophenyl)methoxy]-5-[(E)-2-(furan-2-yl)ethenyl]phenyl}methyl)amine
null
null
null
InChI=1S/C25H23ClN4O4/c1-4-30-24(32)19(13-27-30)22(31)20-25(33)29(14-16-7-5-15(2)6-8-16)21(23(26)28-20)17-9-11-18(34-3)12-10-17/h5-13,32H,4,14H2,1-3H3
BOPXKYAYHCLFPZ-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=NC(Cl)=C(N(CC3=CC=C(C)C=C3)C2=O)C2=CC=C(OC)C=C2)=C1O
C25H23ClN4O4
CCN1N=CC(C(=O)C2=NC(Cl)=C(N(CC3=CC=C(C)C=C3)C2=O)C2=CC=C(OC)C=C2)=C1O
null
5-chloro-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C17H16ClF4NO2S/c1-15(10-4-3-9(19)7-11(10)18)8-16(15,2)23-14(24)12-13(17(20,21)22)25-5-6-26-12/h3-4,7H,5-6,8H2,1-2H3,(H,23,24)
BOPZBOMIOXRUNI-UHFFFAOYSA-N
CC1(CC1(C)C1=C(Cl)C=C(F)C=C1)NC(=O)C1=C(OCCS1)C(F)(F)F
C17H16ClF4NO2S
null
null
N-[2-(2-chloro-4-fluorophenyl)-1,2-dimethylcyclopropyl]-2-(trifluoromethyl)-5,6-dihydro-1,4-oxathiine-3-carboxamide
null
null
null
InChI=1S/C12H11F3O2/c1-3-17-11(16)8(2)9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3H2,1H3
BOPZLKPOYSGHDX-UHFFFAOYSA-N
CCOC(=O)C(=C)C1=CC=C(C=C1)C(F)(F)F
C12H11F3O2
CCOC(=O)C(=C)C1=CC=C(C=C1)C(F)(F)F
ethyl 2-[4-(trifluoromethyl)phenyl]prop-2-enoate
ethyl 2-[4-(trifluoromethyl)phenyl]prop-2-enoate
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"ca":1,"ep":3,"us":6,"wo":2}
null
InChI=1S/C16H16N4O2.2Cl.Fe/c21-15(13-5-1-3-7-17-13)19-9-11-20(12-10-19)16(22)14-6-2-4-8-18-14;;;/h1-8H,9-12H2;;;/q;2*-1;+2
BOQAYGGHWMCTKL-UHFFFAOYSA-N
[Cl-][Fe++]123([Cl-])[N]4=CC=CC=C4C(=O)[N]11CC[N]2(CC1)C(=O)C1=CC=CC=[N]31
C16H16Cl2FeN4O2
null
null
null
null
null
null
InChI=1S/C35H54O/c1-3-5-7-9-11-12-13-15-17-30-18-23-35-28-34(25-24-33(35)27-30)32-21-19-31(20-22-32)29-36-26-16-14-10-8-6-4-2/h19-22,24-25,28,30H,3-18,23,26-27,29H2,1-2H3
BOQCLFPOWGYYHX-UHFFFAOYSA-N
CCCCCCCCCCC1CCC2=CC(=CC=C2C1)C1=CC=C(COCCCCCCCC)C=C1
C35H54O
null
null
2-decyl-6-{4-[(octyloxy)methyl]phenyl}-1,2,3,4-tetrahydronaphthalene
null
null
null
InChI=1S/C22H20O2S2/c1-17-8-12-20(13-9-17)25-22(19-6-4-3-5-7-19)16-26(23,24)21-14-10-18(2)11-15-21/h3-16H,1-2H3/b22-16-/i16D
BOQDQDVUCZFKDN-GSSDVSAWSA-N
[2H]\C(=C(\SC1=CC=C(C)C=C1)C1=CC=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C22H20O2S2
null
null
1-methyl-4-{[(Z)-2-(4-methylbenzenesulfonyl)-1-phenyl(2-²H)ethenyl]sulfanyl}benzene
null
null
null
InChI=1S/C19H14ClF5N6O2S/c20-15-6-14(19(23,24)25)31(28-15)29-18(32)30-7-11(8-30)33-9-10-4-5-16(27-26-10)34-17-12(21)2-1-3-13(17)22/h1-6,11H,7-9H2,(H,29,32)
BOQFDSCLHVNGFB-UHFFFAOYSA-N
FC1=CC=CC(F)=C1SC1=CC=C(COC2CN(C2)C(=O)NN2N=C(Cl)C=C2C(F)(F)F)N=N1
C19H14ClF5N6O2S
null
null
N-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-1-yl]-3-({6-[(2,6-difluorophenyl)sulfanyl]pyridazin-3-yl}methoxy)azetidine-1-carboxamide
null
null
null
InChI=1S/C15H12F2IN7O4S/c1-3-30(27,28)11-9(21-13-20-8(18)4-5-24(11)13)7-6-19-14-23(2)15(29-12(16)17)22-25(14)10(7)26/h4-6,12H,3H2,1-2H3
BOQJRMPSPOXNPY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C=CN12)C1=CN=C2N(C)C(OC(F)F)=NN2C1=O
C15H12F2IN7O4S
null
null
2-(difluoromethoxy)-6-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-3-methyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
null
null
null
InChI=1S/C19H15F5N8O3/c1-10-8-13(12-6-7-31(27-12)19(22,23)24)25-26-16(10)34-9-11-14(32-18(33)30(2)28-29-32)4-3-5-15(11)35-17(20)21/h3-8,17H,9H2,1-2H3
BOQKWVAUGLEUGL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N=N2)C2=NN(C=C2)C(F)(F)F)C(OC(F)F)=CC=C1
C19H15F5N8O3
null
null
1-[3-(difluoromethoxy)-2-[({4-methyl-6-[1-(trifluoromethyl)-1H-pyrazol-3-yl]pyridazin-3-yl}oxy)methyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H13F2I2N3O/c1-10-2-3-11(6-15(10)25-9-16(18)19)14-4-5-24(23-14)17-12(20)7-22-8-13(17)21/h2-8,16H,9H2,1H3
BOQORHTWFIJALI-UHFFFAOYSA-N
CC1=C(OCC(F)F)C=C(C=C1)C1=NN(C=C1)C1=C(I)C=NC=C1I
C17H13F2I2N3O
null
null
4-{3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1H-pyrazol-1-yl}-3,5-diiodopyridine
null
null
null
InChI=1S/C17H17F2N7O3S/c1-10-5-4-6-13(26-17(27)25(2)23-24-26)12(10)9-30-16(28-3)22-29-15-20-7-11(8-21-15)14(18)19/h4-8,14H,9H2,1-3H3
BOQSYYMENHVMCU-UHFFFAOYSA-N
COC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NOC1=NC=C(C=N1)C(F)F
C17H17F2N7O3S
null
null
1-[2-({[({[5-(difluoromethyl)pyrimidin-2-yl]oxy}imino)(methoxy)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H24F2O3S2/c1-13-9-17(14-10-15(24)12-16(25)11-14)29-19(13)18-20(26)22(2,3)30(28)23(21(18)27)7-5-4-6-8-23/h9-12,27H,4-8H2,1-3H3
BOQUQNVUEDVXGV-UHFFFAOYSA-N
CC1=C(SC(=C1)C1=CC(F)=CC(F)=C1)C1=C(O)C2(CCCCC2)[S](=O)C(C)(C)C1=O
C23H24F2O3S2
CC1=C(SC(=C1)C1=CC(F)=CC(F)=C1)C1=C(O)C2(CCCCC2)S(=O)C(C)(C)C1=O
null
4-[5-(3,5-difluorophenyl)-3-methylthiophen-2-yl]-5-hydroxy-2,2-dimethyl-1λ⁴-thiaspiro[5.5]undec-4-ene-1,3-dione
null
null
null
InChI=1S/C15H13NO3/c17-14-12(7-4-8-13(14)15(18)19)10-16-9-11-5-2-1-3-6-11/h1-8,10,17H,9H2,(H,18,19)
BOQZXLZTHUKIIH-UHFFFAOYSA-N
C1=CC=C(C=C1)CN=CC2=C(C(=CC=C2)C(=O)O)O
C15H13NO3
C1=CC=C(C=C1)CN=CC2=C(C(=CC=C2)C(=O)O)O
3-(benzyliminomethyl)-2-hydroxybenzoic acid
3-[(benzylimino)methyl]-2-hydroxybenzoic acid
null
null
null
InChI=1S/C21H11F12N5O5S2/c1-2-44(40,41)16-14(35-13-7-6-12(17(22,23)24)36-37(13)16)38-15(39)9-4-3-5-11(10(9)8-34-38)45(42,43)21(32,33)19(27,28)18(25,26)20(29,30)31/h3-8H,2H2,1H3
BORBHWHQYMMZRE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(F)(F)F)N1N=CC2=C(C=CC=C2C1=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C21H11F12N5O5S2
null
null
2-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonyl)-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C39H23FN4O2/c40-28-13-8-26-23-42-33(20-27(26)19-28)24-9-14-29(15-10-24)44(38-7-3-4-18-41-38)30-16-11-25(12-17-30)39-43-34-22-36-32(21-37(34)46-39)31-5-1-2-6-35(31)45-36/h1-23H
BORDEWQFNGCNCI-UHFFFAOYSA-N
FC1=CC2=C(C=C1)C=NC(=C2)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=NC2=C(O1)C=C1C(OC3=CC=CC=C13)=C2)C1=CC=CC=N1
C39H23FN4O2
null
null
N-(4-{8,14-dioxa-12-azatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-13-yl}phenyl)-N-[4-(6-fluoroisoquinolin-3-yl)phenyl]pyridin-2-amine
null
null
null
InChI=1S/C33H29FN8O4/c1-45-32(44)28-27-29(42(40-28)23-11-6-8-20(15-23)30-38-39-33(35)46-30)31(43)41(18-37-27)26-14-13-19(16-25(26)34)24-12-5-2-7-21(24)17-36-22-9-3-4-10-22/h2,5-8,11-16,18,22,36H,3-4,9-10,17H2,1H3,(H2,35,39)
BORDORDZIMZVCM-UHFFFAOYSA-N
COC(=O)C1=NN(C2=C1N=CN(C2=O)C1=C(F)C=C(C=C1)C1=C(CNC2CCCC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)O1
C33H29FN8O4
COC(=O)C1=NN(C2=C1N=CN(C2=O)C1=C(F)C=C(C=C1)C1=C(CNC2CCCC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)O1
null
methyl 1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-6-{2'-[(cyclopentylamino)methyl]-3-fluoro-[1,1'-biphenyl]-4-yl}-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carboxylate
null
null
null
InChI=1S/C9H17N3O3S.Ce.H3O4P.36O.12W/c13-16(14,15)8-2-4-10-3-1-6-12-7-5-11-9-12;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5,7,9-10H,1-4,6,8H2,(H,13,14,15);;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;+3;;;;;;;;;;;;;;24*-2;12*+4/p-2
BORDRXXOPVKTCX-UHFFFAOYSA-L
[H+].[Ce+3].O[S](=O)(=O)CCCNCCCN1C=CN=C1.O=[W+4]1234[O--][W+4]567(=O)[O--][W+4]89(=O)([O--]1)[O--][W+4]1%10%11(=O)[O--][W+4]%12%13(=O)([O--][W+4]%14%15(=O)([O--]1)[O--][W+4]1%16%17(=O)[O--][W+4]%18(=O)([O--][W+4]%19(=O)([O--]1)([O--]5)[O--][W+4]15(=O)([O--][W+4]%20(=O)([O--][W+4](=O)([O--]1)([O--]%16)([O--]%14)[O]5%20=...
C9H18CeN3O43PSW12
null
null
cerium(3+) hydrogen 3-{[3-(1H-imidazol-1-yl)propyl]amino}propane-1-sulfonic acid dodecaoxo-2λ³,4,6λ⁵,8,10,12λ³,14λ³,16,18,20,21,23,24,25,26,27,28,29,31,32,33,35,36,37,38,39,40,41-octacosaoxa-13λ⁵-phospha-1,3,5,7,9,11,15,17,19,22,30,34-dodecatungstatetracosacyclo[9.9.3.3⁷,⁹.3⁹,¹¹.1¹,³.1¹,¹¹.1³,¹⁵.1³,¹⁹.1⁵,⁷.1⁵,¹⁵.1⁵,²²....
null
null
null
InChI=1S/C19H16FN3O2S/c1-25-18(24)15-6-4-5-14(21-15)10-12-9-13(20)11-16-17(12)22-19(26-16)23-7-2-3-8-23/h2-6,9,11H,7-8,10H2,1H3
BORFRJJNVWPNSS-UHFFFAOYSA-N
COC(=O)C1=CC=CC(=N1)CC2=C3C(=CC(=C2)F)SC(=N3)N4CC=CC4
C19H16FN3O2S
COC(=O)C1=CC=CC(=N1)CC2=C3C(=CC(=C2)F)SC(=N3)N4CC=CC4
methyl 6-[[2-(2,5-dihydropyrrol-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
methyl 6-{[2-(2,5-dihydro-1H-pyrrol-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl}pyridine-2-carboxylate
null
null
null
InChI=1S/C24H20FNO7/c25-16-3-1-2-4-17(16)26-24(32)22(13-15-6-9-19(28)21(30)12-15)33-23(31)10-7-14-5-8-18(27)20(29)11-14/h1-12,22,27-30H,13H2,(H,26,32)/b10-7+
BORGHEGPCBZVEJ-JXMROGBWSA-N
OC1=C(O)C=C(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(=O)NC2=C(F)C=CC=C2)C=C1
C24H20FNO7
null
null
2-(3,4-dihydroxyphenyl)-1-[(2-fluorophenyl)carbamoyl]ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
null
null
null
InChI=1S/C26H36F3N3O5S/c1-5-32-23(20-9-8-18(15-21(20)37-3)7-6-12-26(27,28)29)17(2)22(31-32)24(33)30-16-25(34)13-10-19(11-14-25)38(4,35)36/h8-9,15,19,34H,5-7,10-14,16H2,1-4H3,(H,30,33)/t19-,25+
BORLCWIZNQFEGK-KJDSRRNHSA-N
CCN1N=C(C(=O)NC[C@@]2(O)CC[C@@H](CC2)[S](C)(=O)=O)C(C)=C1C1=C(OC)C=C(CCCC(F)(F)F)C=C1
C26H36F3N3O5S
CCN1N=C(C(=O)NCC2(O)CCC(CC2)S(C)(=O)=O)C(C)=C1C1=C(OC)C=C(CCCC(F)(F)F)C=C1
null
1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-{[(1s,4s)-1-hydroxy-4-methanesulfonylcyclohexyl]methyl}-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C27H26ClF4N5/c1-36(16-21-15-22(29)11-13-25(21)30)35-26(27(31,32)37-18-33-17-34-37)23-12-10-20(14-24(23)28)9-8-19-6-4-2-3-5-7-19/h10-15,17-19H,2-7,16H2,1H3
BORLMXZGWAOEBH-UHFFFAOYSA-N
CN(CC1=C(F)C=CC(F)=C1)N=C(C1=C(Cl)C=C(C=C1)C#CC1CCCCCC1)C(F)(F)N1C=NC=N1
C27H26ClF4N5
null
null
1-{2-[2-chloro-4-(2-cycloheptylethynyl)phenyl]-2-{2-[(2,5-difluorophenyl)methyl]-2-methylhydrazin-1-ylidene}-1,1-difluoroethyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C66H99N13O16S3.In/c1-3-4-6-15-55(82)70-51-43-98-42-48-33-46(40-96-30-18-68-56(83)36-74-22-24-75(37-57(84)85)26-28-77(39-59(88)89)29-27-76(25-23-74)38-58(86)87)32-47(34-48)41-97-31-19-69-61(90)50(35-45-11-7-5-8-12-45)72-62(91)49(16-17-54(67)81)71-64(93)60(44(2)80)73-63(92)52-13-9-20-78(52)66(95)53-14-10-21-79(5...
BORLRUIHXQTPIB-NHCJBFMESA-K
C(CSCC1=CC2=CC(=C1)CSC[C@H](NC(=O)CCCCC)C(=O)N1[C@](C(=O)N3[C@](CCC3)([H])C(N[C@]([C@@H](C)O)([H])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCCSC2)=O)(CCC1)[H])NC1=[O][111In+3]234567[O-]C(=O)C[N]22CC[N]3(CC(=O)[O-]4)CC[N]5(CC([O-]6)=O)CC[N]7(CC2)C1 |wU:13.14,37.40,25.76,29.34,wD:53.55,44.51,36.41,c:6,8,59,61...
C66H96InN13O16S3
null
null
null
null
null
null
InChI=1S/C28H49N7O12S/c1-6-12(3)20(25(43)31-16(10-36)28(46)47)33-24(42)17(11-48)32-26(44)21(13(4)7-2)34-27(45)22(14(5)37)35-23(41)15(8-19(39)40)30-18(38)9-29/h12-17,20-22,36-37,48H,6-11,29H2,1-5H3,(H,30,38)(H,31,43)(H,32,44)(H,33,42)(H,34,45)(H,35,41)(H,39,40)(H,46,47)/t12-,13-,14+,15-,16-,17-,20-,21-,22-/m0/s1
BORQXGRHBLQBCE-WGPVLJHGSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)CN)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CO)C(O)=O
C28H49N7O12S
null
null
(3S)-3-(2-aminoacetamido)-3-{[(1S,2R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C19H12F3N3O/c20-19(21,22)16-11-25(12-23)10-15(16)18(26)24-17-9-5-4-8-14(17)13-6-2-1-3-7-13/h1-11H,(H,24,26)
BORRKKOUEQFUBQ-UHFFFAOYSA-N
FC(F)(F)C1=CN(C=C1C(=O)NC1=C(C=CC=C1)C1=CC=CC=C1)C#N
C19H12F3N3O
null
null
N-{[1,1'-biphenyl]-2-yl}-1-cyano-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
null
null
null
InChI=1S/C10H10N2O3/c1-5-11-8-6(10(13)14)3-4-7(15-2)9(8)12-5/h3-4H,1-2H3,(H,11,12)(H,13,14)
BORSWCQDMTUFAW-UHFFFAOYSA-N
CC1=NC2=C(C=CC(=C2N1)OC)C(=O)O
C10H10N2O3
CC1=NC2=C(C=CC(=C2N1)OC)C(=O)O
7-methoxy-2-methyl-1H-benzimidazole-4-carboxylic acid
7-methoxy-2-methyl-1H-1,3-benzodiazole-4-carboxylic acid
{"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002346","intermediateNodes":["CHEMONTID:0002344"],"kingdom":"CHEMONTI...
{"ca":1,"ep":2,"jp":2,"us":3,"wo":2}
null
InChI=1S/C22H16F3N7O3S/c1-2-36(34,35)20-19(30-17-6-14(10-29-32(17)20)21(11-26)3-4-21)31-12-28-16(7-18(31)33)13-5-15(9-27-8-13)22(23,24)25/h5-10,12H,2-4H2,1H3
BORTZHBXMLNJLQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C1(CC1)C#N)N1C=NC(=CC1=O)C1=CN=CC(=C1)C(F)(F)F
C22H16F3N7O3S
null
null
1-[3-(ethanesulfonyl)-2-{6-oxo-4-[5-(trifluoromethyl)pyridin-3-yl]-1,6-dihydropyrimidin-1-yl}imidazo[1,2-b]pyridazin-7-yl]cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C24H20N4O11S3.3Na/c1-13-9-20(21(39-2)12-19(13)26-25-15-3-5-16(6-4-15)40(30,31)32)27-28-23-18-8-7-17(41(33,34)35)10-14(18)11-22(24(23)29)42(36,37)38;;;/h3-12,29H,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;
BORUCVMBYIDTFX-UHFFFAOYSA-N
[Na].[Na].[Na].COC1=C(C=C(C)C(=C1)N=NC1=CC=C(C=C1)[S](O)(=O)=O)N=NC1=C(O)C(=CC2=C1C=CC(=C2)[S](O)(=O)=O)[S](O)(=O)=O
C24H20N4Na3O11S3
null
null
3-hydroxy-4-(2-{2-methoxy-5-methyl-4-[2-(4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonic acid trisodium
null
null
null
InChI=1S/C30H35FN2O6S/c1-22-27(38-2)20-24(21-28(22)39-3)30(35)33(19-9-12-23-10-5-4-6-11-23)18-8-7-13-29(34)32-40(36,37)26-16-14-25(31)15-17-26/h4-6,10-11,14-17,20-21H,7-9,12-13,18-19H2,1-3H3,(H,32,34)
BORVFVKRUXOGOJ-UHFFFAOYSA-N
CC1=C(C=C(C=C1OC)C(=O)N(CCCCC(=O)NS(=O)(=O)C2=CC=C(C=C2)F)CCCC3=CC=CC=C3)OC
C30H35FN2O6S
CC1=C(C=C(C=C1OC)C(=O)N(CCCCC(=O)NS(=O)(=O)C2=CC=C(C=C2)F)CCCC3=CC=CC=C3)OC
N-[5-[(4-fluorophenyl)sulfonylamino]-5-oxopentyl]-3,5-dimethoxy-4-methyl-N-(3-phenylpropyl)benzamide
5-[1-(3,5-dimethoxy-4-methylphenyl)-N-(3-phenylpropyl)formamido]-N-(4-fluorobenzenesulfonyl)pentanamide
null
null
null
InChI=1S/C18H14BrClF2N2O2/c1-9-17(18(25)16-12(19)5-10(21)6-14(16)22)24(8-23-9)15-4-3-11(26-2)7-13(15)20/h3-8,18,25H,1-2H3
BORWGGIXEFQHAA-UHFFFAOYSA-N
COC1=CC(Cl)=C(C=C1)N1C=NC(C)=C1C(O)C1=C(Br)C=C(F)C=C1F
C18H14BrClF2N2O2
null
null
(2-bromo-4,6-difluorophenyl)[1-(2-chloro-4-methoxyphenyl)-4-methyl-1H-imidazol-5-yl]methanol
null
null
null
InChI=1S/C56H77N17O14S2/c1-88-18-15-36(57)47(78)69-43(22-32-25-60-28-64-32)52(83)67-39(16-19-89-2)49(80)73-45(27-74)54(85)70-41(20-30-9-11-34(75)12-10-30)50(81)72-44(23-33-26-61-29-65-33)53(84)71-42(21-31-24-63-37-7-4-3-6-35(31)37)51(82)66-38(8-5-17-62-56(58)59)48(79)68-40(55(86)87)13-14-46(76)77/h3-4,6-7,9-12,24-26,28...
BORXMDKFCYOHDO-NWSDFMHHSA-N
CSCC[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C56H77N17O14S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]pent...
null
null
null
InChI=1S/C12H22S2/c1-9(2)7-11(5)13-14-12(6)8-10(3)4/h7-8,11-12H,1-6H3
BORYSPCIWHXTFW-UHFFFAOYSA-N
CC(SSC(C)C=C(C)C)C=C(C)C
C12H22S2
CC(C=C(C)C)SSC(C)C=C(C)C
2-methyl-4-(4-methylpent-3-en-2-yldisulfanyl)pent-2-ene
2-methyl-4-[(4-methylpent-3-en-2-yl)disulfanyl]pent-2-ene
null
null
null
InChI=1S/C23H25ClN2O3/c1-4-19-14-27-23(29-19,15-26-12-11-25-17(26)3)22-10-9-21(13-16(22)2)28-20-7-5-18(24)6-8-20/h5-13,19H,4,14-15H2,1-3H3
BORZXWJGYSPRGP-UHFFFAOYSA-N
CCC1COC(CN2C=CN=C2C)(O1)C1=C(C)C=C(OC2=CC=C(Cl)C=C2)C=C1
C23H25ClN2O3
null
null
1-({2-[4-(4-chlorophenoxy)-2-methylphenyl]-4-ethyl-1,3-dioxolan-2-yl}methyl)-2-methyl-1H-imidazole
null
null
null
InChI=1S/C17H20N2O6/c1-5-25-15(20)13-10(2)18-16(21)19(17(22)24-4)14(13)11-8-6-7-9-12(11)23-3/h6-9,14H,5H2,1-4H3,(H,18,21)
BOSCFWROKPLJAE-UHFFFAOYSA-N
CCOC(=O)C1=C(C)NC(=O)N(C1C1=C(OC)C=CC=C1)C(=O)OC
C17H20N2O6
CCOC(=O)C1=C(NC(=O)N(C1C2=CC=CC=C2OC)C(=O)OC)C
5-O-ethyl 3-O-methyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
5-ethyl 1-methyl 6-(2-methoxyphenyl)-4-methyl-2-oxo-1,2,3,6-tetrahydropyrimidine-1,5-dicarboxylate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0003890","CHEMONTID:0004787","CHEMONTID:0003626","CHEMONTID:0000517","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"us":1}
null
InChI=1S/C38H23BN4.Pt/c1-2-10-28(11-3-1)41-22-23-42(26-41)29-18-20-31-33-13-5-7-16-38(33)43-37-15-6-4-12-32(37)30-19-17-27(36-14-8-9-21-40-36)24-34(30)39(43)35(31)25-29;/h1-23H;/q-4;+4
BOSCLAZIGDVAQQ-UHFFFAOYSA-N
C1=CN(C2=CC=CC=C2)[C--]2=[Pt+4]34[C-]5=C(C=CC6=C5B5N(C7=CC=CC=C67)C6=CC=CC=C6C6=C5[C-]3=C(C=C6)C3=CC=CC=[N]43)N12 |c:0,5,7,14,16,23,31,33,36,42,47,t:3,12,21,25,29,40,45,49,(8.95,10.9,;10.46,10.58,;10.62,9.05,;11.95,8.28,;13.28,9.05,;14.62,8.28,;14.62,6.74,;13.28,5.97,;11.95,6.74,;9.21,8.42,;9.3,5.7,;6.98,7.34,;7.34,8.8...
C38H23BN4Pt
null
null
32-phenyl-2λ⁵,18,29,32-tetraaza-36-bora-1-platinaundecacyclo[16.15.3.2⁸,¹¹.0¹,⁹.0²,⁷.0¹⁰,³⁶.0¹²,¹⁷.0¹⁹,²⁴.0²⁵,³⁵.0²⁸,³⁴.0²⁹,³³]octatriaconta-1(33),2,4,6,8,10,12,14,16,19,21,23,25(35),26,28(34),30,37-heptadecaene-1,1,1,1-tetrakis(ylium)-9,33,33,34-tetrauid-2-yl
null
null
null
InChI=1S/C16H8F7N3O2/c17-11-6-24-5-10(14-25-7-26-28-14)12(11)13(15(18,19)20)8-2-1-3-9(4-8)27-16(21,22)23/h1-7,13H
BOSDIQDTAAZQEG-UHFFFAOYSA-N
FC1=C(C(C2=CC(OC(F)(F)F)=CC=C2)C(F)(F)F)C(=CN=C1)C1=NC=NO1
C16H8F7N3O2
FC1=C(C(C2=CC(OC(F)(F)F)=CC=C2)C(F)(F)F)C(=CN=C1)C1=NC=NO1
null
3-fluoro-5-(1,2,4-oxadiazol-5-yl)-4-{2,2,2-trifluoro-1-[3-(trifluoromethoxy)phenyl]ethyl}pyridine
null
null
null
InChI=1S/C26H25NO4/c1-4-30-24(28)26(25(29)31-5-2)13-19-15(3)23-22-17(10-8-11-18(22)20(19)14-26)16-9-6-7-12-21(16)27-23/h6-12,14-15,19H,4-5,13H2,1-3H3/t15-,19+/m0/s1
BOSFVGCAISAGJW-ZTKWPLJKSA-N
[H][C@]12CC(C=C1C1=C3C(=NC4=CC=CC=C4C3=CC=C1)[C@H]2C)(C(=O)OCC)C(=O)OCC
C26H25NO4
[H]C12CC(C=C1C1=C3C(=NC4=CC=CC=C4C3=CC=C1)C2C)(C(=O)OCC)C(=O)OCC
null
5,5-diethyl (2S,3R)-2-methyl-19-azapentacyclo[10.7.1.0³,⁷.0⁸,²⁰.0¹³,¹⁸]icosa-1(19),6,8(20),9,11,13,15,17-octaene-5,5-dicarboxylate
null
null
null
InChI=1S/C17H27N3O3SSi/c1-10-12(6-7-25(3,4)5)16(20-17(18-10)24-2)19-13-8-11(9-21)14(22)15(13)23/h11,13-15,21-23H,8-9H2,1-5H3,(H,18,19,20)/t11?,13?,14-,15+/m1/s1
BOSHPIHZGIUHSE-AXVKAWJUSA-N
CSC1=NC(C)=C(C#C[Si](C)(C)C)C(NC2CC(CO)[C@@H](O)[C@H]2O)=N1
C17H27N3O3SSi
null
null
(1S,2R)-3-(hydroxymethyl)-5-{[6-methyl-2-(methylsulfanyl)-5-[2-(trimethylsilyl)ethynyl]pyrimidin-4-yl]amino}cyclopentane-1,2-diol
null
null
null
InChI=1S/C16H19FN4O2/c17-5-1-2-12-10-13-11-14(21(22)23)3-4-15(13)19-16(12)20-8-6-18-7-9-20/h3-4,10-11,18H,1-2,5-9H2/i17-1
BOSJPIZMLDBYRP-SJPDSGJFSA-N
C1CN(CCN1)C2=C(C=C3C=C(C=CC3=N2)[N+](=O)[O-])CCC[18F]
C16H19FN4O2
C1CN(CCN1)C2=C(C=C3C=C(C=CC3=N2)[N+](=O)[O-])CCCF
3-(3-(18F)fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline
3-[3-(¹⁸F)fluoropropyl]-6-nitro-2-(piperazin-1-yl)quinoline
null
null
null