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chemical-structure

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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
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patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/4Cl.K.2NO.Rh/c;;;;;2*1-2;/q4*-1;4*+1
BFCLVYISVJJGGK-UHFFFAOYSA-N
[K+].[Cl-][Rh+]([Cl-])([Cl-])([Cl-])([N]#[O+])[N]#[O+]
Cl4KN2O2Rh
null
null
null
null
null
null
InChI=1S/C25H42O3Si/c1-23-12-8-18(28-29(3,4)5)16-17(23)6-7-19-20(23)9-13-24(2)21(19)10-14-25(24)15-11-22(26)27-25/h17-21H,6-16H2,1-5H3/t17-,18-,19+,20-,21-,23-,24-,25+/m0/s1
BFCMYRAPARSJGU-VZFJJVMASA-N
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)O[Si](C)(C)C
C25H42O3Si
[H]C12CCC3(CCC(=O)O3)C1(C)CCC1([H])C2([H])CCC2([H])CC(CCC12C)O[Si](C)(C)C
null
(1R,3aS,3bR,5aS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-7-[(trimethylsilyl)oxy]-hexadecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one
null
null
null
InChI=1S/C42H60N6O11/c1-11-30-42(8)34(46-39(53)59-42)24(4)31(49)22(2)20-41(7,58-40(54)47-45-21-27-14-12-15-28(19-27)36-43-16-13-17-44-36)35(25(5)32(50)26(6)37(52)56-30)57-38-33(51)29(48(9)10)18-23(3)55-38/h12-17,19,22-26,29-30,33-35,38,45,51H,11,18,20-21H2,1-10H3,(H,46,53)(H,47,54)/t22-,23-,24+,25+,26-,29+,30-,33-,34-,...
BFCMZRGAQKZNGQ-WEBOJDMUSA-N
[H][C@]12NC(=O)O[C@]1(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@@H]2C)OC(=O)NNCC1=CC(=CC=C1)C1=NC=CC=N1
C42H60N6O11
null
null
1-{[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazol-11-yl]oxy}-N'-{[3-(pyrimidin-2-yl)phenyl]methyl}formohydrazide
null
null
null
InChI=1S/C57H55BN2O/c1-30(2)33-26-45-51-47(27-33)61-46-29-35(56(6,7)8)18-20-42(46)58(51)52-50-40-14-10-12-16-44(40)60-53(50)48(49-39-13-9-11-15-43(39)59(45)54(49)52)38-19-17-34(55(3,4)5)28-41(38)57(60)36-22-31-21-32(24-36)25-37(57)23-31/h9-20,26-32,36-37H,21-25H2,1-8H3
BFCNBUSCZBMCHO-UHFFFAOYSA-N
CC(C)C1=CC2=C3B(C4=CC=C(C=C4O2)C(C)(C)C)C2=C4C5=CC=CC=C5N5C4=C(C4=C2N(C2=CC=CC=C42)C3=C1)C1=CC=C(C=C1C51C2CC3CC(C2)CC1C3)C(C)(C)C
C57H55BN2O
CC(C)C1=CC2=C3B(C4=CC=C(C=C4O2)C(C)(C)C)C2=C4C5=CC=CC=C5N5C4=C(C4=C2N(C2=CC=CC=C42)C3=C1)C1=CC=C(C=C1C51C2CC3CC(C2)CC1C3)C(C)(C)C
null
6',27'-di-tert-butyl-12'-(propan-2-yl)-9'-oxa-15',31'-diaza-2'-boraspiro[adamantane-2,30'-undecacyclo[20.16.1.1²,¹⁰.1²³,³¹.0³,⁸.0¹⁵,³⁹.0¹⁶,²¹.0²⁴,²⁹.0³²,³⁷.0¹⁴,⁴¹.0³⁸,⁴⁰]hentetracontan]-1'(38'),3',5',7',10'(41'),11',13',16',18',20',22'(39'),23'(40'),24',26',28',32',34',36'-octadecaene
null
null
null
InChI=1S/C45H30N4/c1-4-16-31(17-5-1)34-22-14-23-35(30-34)36-26-15-29-41-42(36)37-24-10-12-27-39(37)49(41)40-28-13-11-25-38(40)45-47-43(32-18-6-2-7-19-32)46-44(48-45)33-20-8-3-9-21-33/h1-30H
BFCQLPILETTWJR-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=CC(=C1)C1=C2C(=CC=C1)N(C1=CC=CC=C21)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C45H30N4
C1=CC=C(C=C1)C1=CC=CC(=C1)C1=C2C(=CC=C1)N(C1=CC=CC=C21)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
null
4-{[1,1'-biphenyl]-3-yl}-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-carbazole
null
null
null
InChI=1S/C13H15NO/c1-2-3-4-10-5-6-13-11(7-10)8-12(9-15)14-13/h5-9,14H,2-4H2,1H3
BFCSFLRCWZMQME-UHFFFAOYSA-N
CCCCC1=CC2=C(C=C1)NC(=C2)C=O
C13H15NO
CCCCC1=CC2=C(C=C1)NC(=C2)C=O
5-butyl-1H-indole-2-carbaldehyde
5-butyl-1H-indole-2-carbaldehyde
null
{"wo":1,"us":3}
null
InChI=1S/C23H21BrF2N4O3S/c1-4-13-11-20(34-22(13)32-3)14-8-9-19(17(24)10-14)33-12-16-15(21(25)26)6-5-7-18(16)30-23(31)29(2)27-28-30/h5-11,21H,4,12H2,1-3H3
BFCSJSOTADRXOC-UHFFFAOYSA-N
CCC1=C(OC)SC(=C1)C1=CC(Br)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C23H21BrF2N4O3S
null
null
1-(2-{[2-bromo-4-(4-ethyl-5-methoxythiophen-2-yl)phenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H28ClFN2O3S/c1-3-4-6-12-22-28(30)32-26(29(36)33(22)20-16-18(2)15-19(31)17-20)27(35)25-23(34)13-9-14-24(25)37-21-10-7-5-8-11-21/h5,7-8,10-11,15-17H,3-4,6,9,12-14H2,1-2H3
BFCWDMCWUSQKLG-UHFFFAOYSA-N
CCCCCC1=C(Cl)N=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1C1=CC(C)=CC(F)=C1
C29H28ClFN2O3S
null
null
5-chloro-1-(3-fluoro-5-methylphenyl)-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-6-pentyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C27H37N11O5/c1-15(39)12-29-23-21(24(30-13-16(2)40)33-26(32-23)31-14-17(3)41)34-35-25-20(11-28)22(27(4,5)6)36-37(25)18-7-9-19(10-8-18)38(42)43/h7-10,15-17,39-41H,12-14H2,1-6H3,(H3,29,30,31,32,33)
BFCWQKRYDMBYKT-UHFFFAOYSA-N
CC(O)CNC1=NC(NCC(C)O)=C(N=NC2=C(C#N)C(=NN2C2=CC=C(C=C2)[N](=O)=O)C(C)(C)C)C(NCC(C)O)=N1
C27H37N11O5
CC(CNC1=C(C(=NC(=N1)NCC(C)O)NCC(C)O)N=NC2=C(C(=NN2C3=CC=C(C=C3)[N+](=O)[O-])C(C)(C)C)C#N)O
3-tert-butyl-1-(4-nitrophenyl)-5-[[2,4,6-tris(2-hydroxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
3-tert-butyl-1-(4-nitrophenyl)-5-(2-{2,4,6-tris[(2-hydroxypropyl)amino]pyrimidin-5-yl}diazen-1-yl)-1H-pyrazole-4-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0000410","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0000362","CHEMONTID:0004150","CHEMONTID:000...
{"ep":2,"us":2}
null
InChI=1S/C19H25FN4O4/c1-6-28-23-17(11-12-20)14(3)22-21-13(2)15-9-7-8-10-16(15)18(24-27-5)19(25)26-4/h7-10H,6,11-12H2,1-5H3/b21-13+,22-14+,23-17+,24-18+
BFDABQXOQDXHLI-ULRCYBMNSA-N
CCO\N=C(/CCF)\C(\C)=N\N=C(/C)C1=C(C=CC=C1)\C(=N/OC)\C(=O)OC
C19H25FN4O4
CCON=C(CCF)C(C)=NN=C(C)C1=C(C=CC=C1)C(=NOC)C(=O)OC
null
methyl (2E)-2-{2-[(1E)-1-[(E)-2-[(3E)-3-(ethoxyimino)-5-fluoropentan-2-ylidene]hydrazin-1-ylidene]ethyl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C18H15Cl3N2O3/c19-18(20,21)16(23-17(22)26)13(14(24)11-7-3-1-4-8-11)15(25)12-9-5-2-6-10-12/h1-10,13,16H,(H3,22,23,26)
BFDHQOFDGKQDGY-UHFFFAOYSA-N
NC(=O)NC(C(C(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1)C(Cl)(Cl)Cl
C18H15Cl3N2O3
null
null
(3-benzoyl-1,1,1-trichloro-4-oxo-4-phenylbutan-2-yl)urea
null
null
null
InChI=1S/C19H22FNO3S/c1-5-24-21-17(19(22)23-4)10-15-9-14(7-6-12(15)2)18-13(3)8-16(11-20)25-18/h6-9H,5,10-11H2,1-4H3/b21-17+
BFDLPAKKWJVXKC-HEHNFIMWSA-N
CCO\N=C(/CC1=C(C)C=CC(=C1)C1=C(C)C=C(CF)S1)C(=O)OC
C19H22FNO3S
null
null
methyl (2E)-2-(ethoxyimino)-3-{5-[5-(fluoromethyl)-3-methylthiophen-2-yl]-2-methylphenyl}propanoate
null
null
null
InChI=1S/C22H21F2N3O4S2/c1-5-8-27-19(28)17(18(12(4)26-27)31-22(29)30-11(2)3)16-14-7-6-13(10-25)9-15(14)32-20(16)33-21(23)24/h6-7,9,11,21H,5,8H2,1-4H3
BFDMBAALMAPSBQ-UHFFFAOYSA-N
CCCN1N=C(C)C(OC(=O)OC(C)C)=C(C2=C(SC(F)F)SC3=CC(=CC=C23)C#N)C1=O
C22H21F2N3O4S2
null
null
5-{6-cyano-2-[(difluoromethyl)sulfanyl]-1-benzothiophen-3-yl}-3-methyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C18H14BrClFN3O/c1-10(2)9-25-18-15(20)4-12(7-23-18)24-8-14(19)13-3-11(6-22)16(21)5-17(13)24/h3-5,7-8,10H,9H2,1-2H3
BFDMBCAJUONUNG-UHFFFAOYSA-N
CC(C)COC1=NC=C(C=C1Cl)N1C=C(Br)C2=CC(C#N)=C(F)C=C12
C18H14BrClFN3O
CC(C)COC1=C(C=C(C=N1)N2C=C(C3=C2C=C(C(=C3)C#N)F)Br)Cl
3-bromo-1-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-6-fluoroindole-5-carbonitrile
3-bromo-1-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-6-fluoro-1H-indole-5-carbonitrile
null
{"tw":1,"us":1,"wo":1}
null
InChI=1S/C19H17F5N4O4S/c1-4-33(31,32)14-5-11(10(2)3)8-28(30)16(14)27-9-26-15-13(17(27)29)6-12(7-25-15)18(20,21)19(22,23)24/h5-10H,4H2,1-3H3
BFDNKPJWBGJIAD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N2C=NC3=NC=C(C=C3C2=O)C(F)(F)C(F)(F)F)[N](=O)=CC(=C1)C(C)C
C19H17F5N4O4S
null
null
3-(ethanesulfonyl)-2-[4-oxo-6-(1,1,2,2,2-pentafluoroethyl)-3H,4H-pyrido[2,3-d]pyrimidin-3-yl]-5-(propan-2-yl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C30H60N8O13/c31-5-1-7-37-10-12-2-3-13(34)28(46-12)49-24-14(35)8-15(38-27(45)16(40)4-6-32)20(41)26(24)51-30-23(44)25(18(11-39)48-30)50-29-19(36)22(43)21(42)17(9-33)47-29/h12-26,28-30,37,39-44H,1-11,31-36H2,(H,38,45)/t12-,13+,14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,28+,29+,30-/m0/s1
BFDQBUMMMPFCFE-JOJLRXBPSA-N
C1C[C@H]([C@H](O[C@@H]1CNCCCN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)NC(=O)[C@H](CCN)O)N)N
C30H60N8O13
C1CC(C(OC1CNCCCN)OC2C(CC(C(C2OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)NC(=O)C(CCN)O)N)N
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-{[(2R,3R,6S)-3-amino-6-{[(3-aminopropyl)amino]methyl}oxan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanamide
null
{"us":2}
null
InChI=1S/C25H31FN2O3/c1-16-9-6-7-12-20(16)27-23(29)21-17(13-14-28(15-31-5)24(21)30)18-10-8-11-19(22(18)26)25(2,3)4/h6-12,17,21H,13-15H2,1-5H3,(H,27,29)
BFDUYHSDVJJWBI-UHFFFAOYSA-N
COCN1CCC(C(C(=O)NC2=C(C)C=CC=C2)C1=O)C1=C(F)C(=CC=C1)C(C)(C)C
C25H31FN2O3
null
null
4-(3-tert-butyl-2-fluorophenyl)-1-(methoxymethyl)-N-(2-methylphenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C15H14ClNO2/c16-12-5-7-13(8-6-12)17(15(18)11-3-4-11)10-14-2-1-9-19-14/h1-2,5-9,11H,3-4,10H2
BFDVTXPFFRDADH-UHFFFAOYSA-N
ClC1=CC=C(C=C1)N(CC1=CC=CO1)C(=O)C1CC1
C15H14ClNO2
ClC1=CC=C(C=C1)N(CC1=CC=CO1)C(=O)C1CC1
N-(4-chlorophenyl)-N-(furan-2-ylmethyl)cyclopropanecarboxamide
N-(4-chlorophenyl)-N-[(furan-2-yl)methyl]cyclopropanecarboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0002524","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Anilide","Chloro...
null
null
InChI=1S/C3H9BNSi.3CO.2Br.Ir/c1-6(2,3)5-4;3*1-2;;;/h1-3H3;;;;;;/q+1;;;;2*-1;+1
BFDXENFNXNOWMN-UHFFFAOYSA-N
C[Si](C)(C)N=[B-][Ir+3]([Br-])([Br-])(C#[O])(C#[O])C#[O]
C6H9BBr2IrNO3Si
null
null
null
null
null
null
InChI=1S/C12H14O/c1-2-12(13)10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3
BFDYGQDGDWZOOV-UHFFFAOYSA-N
CCC(=O)CC=CC1=CC=CC=C1
C12H14O
CCC(=O)CC=CC1=CC=CC=C1
6-phenylhex-5-en-3-one
6-phenylhex-5-en-3-one
{"alternativeParents":["CHEMONTID:0000118","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000037","substituents":["Styrene","Ketone","Organic oxygen compound"...
null
null
InChI=1S/S.U
BFEBVEVTVKJYGD-UHFFFAOYSA-N
S=[U]
SU
null
null
sulfanylideneuranium
null
{"ca":5,"ep":7,"fr":1,"gb":9,"us":30,"wo":4}
null
InChI=1S/C36H32N8O12/c1-2-51-35-37-31-13-6-12-30(34(45)56-27-9-5-8-25(20-27)22-55-44(49)50)32(31)41(35)21-24-14-16-26(17-15-24)28-10-3-4-11-29(28)33-38-40-42(39-33)23-53-36(46)52-18-7-19-54-43(47)48/h3-6,8-17,20H,2,7,18-19,21-23H2,1H3
BFEGCWIREOFEQU-UHFFFAOYSA-N
CCOC1=NC2=CC=CC(C(=O)OC3=CC(CO[N](=O)=O)=CC=C3)=C2N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN(COC(=O)OCCCO[N](=O)=O)N=N1
C36H32N8O12
CCOC1=NC2=CC=CC(C(=O)OC3=CC(CON(=O)=O)=CC=C3)=C2N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN(COC(=O)OCCCON(=O)=O)N=N1
null
3-[(nitrooxy)methyl]phenyl 2-ethoxy-1-[(2'-{2-[({[3-(nitrooxy)propoxy]carbonyl}oxy)methyl]-2H-1,2,3,4-tetrazol-5-yl}-[1,1'-biphenyl]-4-yl)methyl]-1H-1,3-benzodiazole-7-carboxylate
null
null
null
InChI=1S/C13H13N3O2/c14-10-2-1-5-15-13(10)16-7-9-3-4-11-12(6-9)18-8-17-11/h1-6H,7-8,14H2,(H,15,16)
BFEGWWCCCCBQNU-UHFFFAOYSA-N
NC1=C(NCC2=CC=C3OCOC3=C2)N=CC=C1
C13H13N3O2
C1OC2=C(O1)C=C(C=C2)CNC3=C(C=CC=N3)N
2-N-(1,3-benzodioxol-5-ylmethyl)pyridine-2,3-diamine
N2-[(2H-1,3-benzodioxol-5-yl)methyl]pyridine-2,3-diamine
{"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0002458","CHEMONTID:0000283","CHEMONTID:0002453","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004802","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C23H22F2N6O3S/c1-3-9-33-20-11-26-8-7-15(20)18-13-35-21(27-18)34-12-16-14(17-10-23(17,24)25)5-4-6-19(16)31-22(32)30(2)28-29-31/h4-8,11,13,17H,3,9-10,12H2,1-2H3
BFENJPBQZLMIRT-UHFFFAOYSA-N
CCCOC1=CN=CC=C1C1=CSC(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)=N1
C23H22F2N6O3S
null
null
1-[3-(2,2-difluorocyclopropyl)-2-({[4-(3-propoxypyridin-4-yl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H24ClF3N6O10.ClH/c1-3-17-22(14(2)40)38-39(24-18(30)9-16(11-35-24)29(31,32)33)23(17)37-28(46)49-27(25(44)36-12-20(41)42)48-26(45)19(34)10-21(43)47-13-15-7-5-4-6-8-15;/h1,4-9,11,19,27H,10,12-13,34H2,2H3,(H,36,44)(H,37,46)(H,41,42);1H/t19-,27?;/m0./s1
BFEOGAVZELABSL-WTQQBKCNSA-N
Cl.CC(=O)C1=NN(C(NC(=O)OC(OC(=O)[C@@H](N)CC(=O)OCC2=CC=CC=C2)C(=O)NCC(O)=O)=C1C#C)C1=C(Cl)C=C(C=N1)C(F)(F)F
C29H25Cl2F3N6O10
null
null
2-{2-[({3-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-ethynyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-{[(2S)-2-amino-4-(benzyloxy)-4-oxobutanoyl]oxy}acetamido}acetic acid hydrochloride
null
null
null
InChI=1S/C23H25Br2ClFNS2/c1-15(2)5-4-6-16(3)30-23(28-18-8-10-20(26)21(27)14-18)11-12-29-22-13-17(24)7-9-19(22)25/h7-16H,4-6H2,1-3H3/b12-11+,28-23?
BFEOTCNLQPDESM-QYQWJKSCSA-N
CC(C)CCCC(C)SC(\C=C\SC1=C(Br)C=CC(Br)=C1)=NC1=CC(F)=C(Cl)C=C1
C23H25Br2ClFNS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-3-[(2,5-dibromophenyl)sulfanyl]-1-[(6-methylheptan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C22H24Br2FIN4O/c1-3-29(9-5-4-7-25)18-10-14(2)27-22-20(18)28-19(31)13-30(22)21-16(23)11-15(6-8-26)12-17(21)24/h6,8,10-12H,3-5,7,9,13H2,1-2H3,(H,28,31)
BFEQANWBWXTBBG-UHFFFAOYSA-N
CCN(CCCCF)C1=C2NC(=O)CN(C2=NC(C)=C1)C1=C(Br)C=C(C=CI)C=C1Br
C22H24Br2FIN4O
null
null
4-[2,6-dibromo-4-(2-iodoethenyl)phenyl]-8-[ethyl(4-fluorobutyl)amino]-6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
null
null
null
InChI=1S/C22H19Cl2F2N5O3/c1-11(2)12-5-4-6-17(31-22(32)30(3)28-29-31)14(12)9-33-18-8-15(23)13(7-16(18)24)19-20(21(25)26)34-10-27-19/h4-8,10-11,21H,9H2,1-3H3
BFESTIFHSNVNSN-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=C(OC=N2)C(F)F)C(Cl)=C1
C22H19Cl2F2N5O3
null
null
1-[2-({2,5-dichloro-4-[5-(difluoromethyl)-1,3-oxazol-4-yl]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/C48H28N8O/c1-2-7-29(8-3-1)36-9-4-5-10-37(36)48-55-46(33-17-14-31(15-18-33)39-22-24-49-28-53-39)54-47(56-48)35-26-51-45(52-27-35)34-19-13-30-12-16-32-20-21-40-43(42(32)38(30)25-34)44-41(57-40)11-6-23-50-44/h1-28H
BFEUHOMYDXLXLW-UHFFFAOYSA-N
O1C2=CC=CN=C2C2=C1C=CC1=C2C2=CC(=CC=C2C=C1)C1=NC=C(C=N1)C1=NC(=NC(=N1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC=NC=C1
C48H28N8O
null
null
19-[5-(4-{[1,1'-biphenyl]-2-yl}-6-[4-(pyrimidin-4-yl)phenyl]-1,3,5-triazin-2-yl)pyrimidin-2-yl]-9-oxa-4-azapentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁶,²¹]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
null
null
null
InChI=1S/C26H25ClF3N7O3/c1-6-7-13-36-24(40-26(28,29)30)16(4)23(32-36)17-11-12-21(31-22(17)15(2)3)39-14-18-19(27)9-8-10-20(18)37-25(38)35(5)33-34-37/h8-12,15H,13-14H2,1-5H3
BFEVGKKKAFQJFN-UHFFFAOYSA-N
CC#CCN1N=C(C(C)=C1OC(F)(F)F)C1=C(N=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1)C(C)C
C26H25ClF3N7O3
null
null
1-{2-[({5-[1-(but-2-yn-1-yl)-4-methyl-5-(trifluoromethoxy)-1H-pyrazol-3-yl]-6-(propan-2-yl)pyridin-2-yl}oxy)methyl]-3-chlorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H11F6N5O2S/c21-19(22,23)14-3-6-34-17(14)18(32)29-4-1-11-7-12(9-27)16(13(8-11)10-28)31-15(2-5-30-31)33-20(24,25)26/h2-3,5-8H,1,4H2,(H,29,32)
BFEWLJUODREELN-UHFFFAOYSA-N
FC(F)(F)OC1=CC=NN1C1=C(C=C(CCNC(=O)C2=C(C=CS2)C(F)(F)F)C=C1C#N)C#N
C20H11F6N5O2S
null
null
N-(2-{3,5-dicyano-4-[5-(trifluoromethoxy)-1H-pyrazol-1-yl]phenyl}ethyl)-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C62H97BrN4/c1-64(2,3)43-27-17-13-23-39-61(40-24-14-18-28-44-65(4,5)6)57-32-22-21-31-53(57)54-36-33-50(47-58(54)61)51-34-37-55-56-38-35-52(63)49-60(56)62(59(55)48-51,41-25-15-19-29-45-66(7,8)9)42-26-16-20-30-46-67(10,11)12/h21-22,31-38,47-49H,13-20,23-30,39-46H2,1-12H3/q+4
BFFMQLPPTWNKIV-UHFFFAOYSA-N
C[N+](C)(C)CCCCCCC1(CCCCCC[N+](C)(C)C)C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C2C3=CC=C(Br)C=C3C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)C2=C1
C62H97BrN4
C[N+](C)(C)CCCCCCC1(CCCCCC[N+](C)(C)C)C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C2C3=CC=C(Br)C=C3C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)C2=C1
null
(6-{7'-bromo-9,9',9'-tris[6-(trimethylazaniumyl)hexyl]-9H,9'H-[2,2'-bifluoren]-9-yl}hexyl)trimethylazanium
null
null
null
InChI=1S/C22H36/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1,9,11H,4-8,10,12-16,18,20-22H2,2H3/b11-9+
BFFQIRHLTVFSCZ-PKNBQFBNSA-N
CCCCCCCCCCCCC#CCC\C=C\CCC#C
C22H36
null
null
(5E)-docos-5-en-1,9-diyne
null
null
null
InChI=1S/C19H17F5N4O3S/c1-2-32(29,30)14-7-12(11-3-4-11)8-26-15(14)16-27-9-13-17(25-5-6-28(13)16)31-10-18(20,21)19(22,23)24/h5-9,11H,2-4,10H2,1H3
BFFQTJBXVXNVAH-UHFFFAOYSA-N
CCS(=O)(=O)C1=C(N=CC(=C1)C2CC2)C3=NC=C4N3C=CN=C4OCC(C(F)(F)F)(F)F
C19H17F5N4O3S
CCS(=O)(=O)C1=C(N=CC(=C1)C2CC2)C3=NC=C4N3C=CN=C4OCC(C(F)(F)F)(F)F
3-(5-cyclopropyl-3-ethylsulfonylpyridin-2-yl)-8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazine
5-cyclopropyl-3-(ethanesulfonyl)-2-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyridine
null
null
null
InChI=1S/C20H22N4O3/c1-3-6-16-19-17(24-20(21)23-16)10-9-15(22-19)13-7-5-8-14(11-13)27-12-18(25)26-4-2/h5,7-11H,3-4,6,12H2,1-2H3,(H2,21,23,24)
BFFRBLNDDGZHDZ-UHFFFAOYSA-N
CCCC1=NC(N)=NC2=C1N=C(C=C2)C1=CC(OCC(=O)OCC)=CC=C1
C20H22N4O3
CCCC1=NC(=NC2=C1N=C(C=C2)C3=CC(=CC=C3)OCC(=O)OCC)N
ethyl 2-[3-(2-amino-4-propylpyrido[3,2-d]pyrimidin-6-yl)phenoxy]acetate
ethyl 2-(3-{2-amino-4-propylpyrido[3,2-d]pyrimidin-6-yl}phenoxy)acetate
null
{"us":1,"wo":2}
null
InChI=1S/C22H28FN5O2/c23-18-5-3-16(4-6-18)14-17-2-1-12-28(15-17)13-11-25-22(30)27-20-9-7-19(8-10-20)26-21(24)29/h3-10,17H,1-2,11-15H2,(H3,24,26,29)(H2,25,27,30)
BFFVSNKITPRKPV-UHFFFAOYSA-N
NC(=O)NC1=CC=C(NC(=O)NCCN2CCCC(CC3=CC=C(F)C=C3)C2)C=C1
C22H28FN5O2
null
null
3-[4-(carbamoylamino)phenyl]-1-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}ethyl)urea
null
null
null
InChI=1S/C24H25N5/c1-18-17-28(14-15-29(18)21-7-11-25-12-8-21)22-4-3-10-26-24(22)20-6-5-19-9-13-27(2)23(19)16-20/h3-13,16,18H,14-15,17H2,1-2H3
BFFWSPSLWYAGAR-UHFFFAOYSA-N
CC1CN(CCN1C2=CC=NC=C2)C3=C(N=CC=C3)C4=CC5=C(C=C4)C=CN5C
C24H25N5
CC1CN(CCN1C2=CC=NC=C2)C3=C(N=CC=C3)C4=CC5=C(C=C4)C=CN5C
1-methyl-6-[3-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]indole
1-methyl-6-{3-[3-methyl-4-(pyridin-4-yl)piperazin-1-yl]pyridin-2-yl}-1H-indole
null
{"wo":1,"us":1}
null
InChI=1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h7-10H,3-6,11-17H2,1-2H3
BFGGGQZTCBLIOB-UHFFFAOYSA-N
CCCC=CCCCCCCCC=CCCC
C17H32
CCCC=CCCCCCCCC=CCCC
heptadeca-4,13-diene
heptadeca-4,13-diene
null
null
null
InChI=1S/C13H5ClF3N5O4S/c14-9-2-1-8(25-12-18-4-6(5-19-12)22(23)24)11(20-9)7-3-10(27-21-7)26-13(15,16)17/h1-5H
BFGOKALTUWDUMO-UHFFFAOYSA-N
FC(F)(F)OC1=CC(=NS1)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=CC(Cl)=N1
C13H5ClF3N5O4S
FC(F)(F)OC1=CC(=NS1)C1=C(OC2=NC=C(C=N2)N(=O)=O)C=CC(Cl)=N1
null
2-({6-chloro-2-[5-(trifluoromethoxy)-1,2-thiazol-3-yl]pyridin-3-yl}oxy)-5-nitropyrimidine
null
null
null
InChI=1S/C33H46ClN5O7S/c1-21(2)15-26(31(41)22(3)4)35-32(42)23-16-24(18-36(17-23)47(45,46)29-14-10-9-13-28(29)39(43)44)38-19-30(40)37(20-33(38,5)6)27-12-8-7-11-25(27)34/h7-14,21-24,26,31,41H,15-20H2,1-6H3,(H,35,42)/t23-,24+,26+,31-/m0/s1
BFGQCKMJTHJHKL-XDPWRZGTSA-N
CC(C)C[C@@H](NC(=O)[C@H]1C[C@H](CN(C1)[S](=O)(=O)C1=C(C=CC=C1)[N](=O)=O)N1CC(=O)N(CC1(C)C)C1=C(Cl)C=CC=C1)[C@@H](O)C(C)C
C33H46ClN5O7S
null
null
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(3S,4R)-3-hydroxy-2,6-dimethylheptan-4-yl]-1-(2-nitrobenzenesulfonyl)piperidine-3-carboxamide
null
null
null
InChI=1S/C23H19Cl2F3N4O4S/c1-4-12-14(10-36-21(12)34-3)13-8-17(25)19(9-16(13)24)35-11-15-18(32-22(33)31(2)29-30-32)6-5-7-20(15)37-23(26,27)28/h5-10H,4,11H2,1-3H3
BFGSRYZYCUXPFM-UHFFFAOYSA-N
CCC1=C(OC)OC=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C23H19Cl2F3N4O4S
null
null
1-(2-{[2,5-dichloro-4-(4-ethyl-5-methoxyfuran-3-yl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H12BrN3O/c1-15-5-3-10(11(15)16)14-7-9-6-8(12)2-4-13-9/h2,4,6-7,10H,3,5H2,1H3/b14-7+
BFGUOLPKHBUMGC-VGOFMYFVSA-N
CN1CCC(\N=C\C2=CC(Br)=CC=N2)C1=O
C11H12BrN3O
null
null
3-[(E)-[(4-bromopyridin-2-yl)methylidene]amino]-1-methylpyrrolidin-2-one
null
{"cn":2,"ep":2,"in":1,"jp":2,"us":5,"wo":2}
null
InChI=1S/C18H19ClN4O4/c1-6-26-17(24)11(4)27-18(25)15-10(3)7-9(2)14(21-15)16-13(19)12(8-20)23(5)22-16/h7,11H,6H2,1-5H3
BFGVENHKKVZRAC-UHFFFAOYSA-N
CCOC(=O)C(C)OC(=O)C1=NC(C2=NN(C)C(C#N)=C2Cl)=C(C)C=C1C
C18H19ClN4O4
CCOC(=O)C(C)OC(=O)C1=NC(C2=NN(C)C(C#N)=C2Cl)=C(C)C=C1C
null
ethyl 2-[6-(4-chloro-5-cyano-1-methyl-1H-pyrazol-3-yl)-3,5-dimethylpyridine-2-carbonyloxy]propanoate
null
null
null
InChI=1S/C25H30ClN5O6/c26-16-1-3-18(4-2-16)29-25(35)31-13-21(37-14-20(32)12-27)11-22(31)24(34)28-17-5-7-19(8-6-17)30-9-10-36-15-23(30)33/h1-8,20-22,32H,9-15,27H2,(H,28,34)(H,29,35)/t20?,21-,22-/m1/s1
BFGYYGSZACTSBN-HRUVVLKGSA-N
C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)[C@H]3C[C@H](CN3C(=O)NC4=CC=C(C=C4)Cl)OCC(CN)O
C25H30ClN5O6
C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)C3CC(CN3C(=O)NC4=CC=C(C=C4)Cl)OCC(CN)O
(2R,4R)-4-(3-amino-2-hydroxypropoxy)-1-N-(4-chlorophenyl)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
(2R,4R)-4-(3-amino-2-hydroxypropoxy)-N1-(4-chlorophenyl)-N2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000370","CHEMONTID:0001935","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0002256","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0000...
{"ep":1,"us":5}
null
InChI=1S/C42H72N14O14S/c1-19(2)10-24(50-37(65)28(15-57)54-35(63)25(11-20(3)4)51-38(66)29(16-58)55-40(68)32(43)21(5)6)34(62)49-23(8-7-9-47-42(44)45)33(61)52-26(12-22-14-46-18-48-22)36(64)56-30(17-71)39(67)53-27(41(69)70)13-31(59)60/h14,18-21,23-30,32,57-58,71H,7-13,15-17,43H2,1-6H3,(H,46,48)(H,49,62)(H,50,65)(H,51,66)(H...
BFGZIJUOORFMAU-ARVVYCJESA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(O)=O
C42H72N14O14S
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-sulfanylpropanamido]butanedioic acid
null
null
null
InChI=1S/C18H12BrClO2/c1-22-18(21)15-7-3-5-11-4-2-6-14(17(11)15)13-9-8-12(20)10-16(13)19/h2-10H,1H3
BFHANUPZDMZGSN-UHFFFAOYSA-N
COC(=O)C1=CC=CC2=C1C(=CC=C2)C1=C(Br)C=C(Cl)C=C1
C18H12BrClO2
COC(=O)C1=CC=CC2=C1C(=CC=C2)C1=C(Br)C=C(Cl)C=C1
null
methyl 8-(2-bromo-4-chlorophenyl)naphthalene-1-carboxylate
null
null
null
InChI=1S/C20H26N4O3S2/c1-6-8-23(9-7-2)18-17-19(22-12-21-18)24(20(28)29-17)16-14(26-4)10-13(25-3)11-15(16)27-5/h10-12H,6-9H2,1-5H3
BFHCERCKQHQBBT-UHFFFAOYSA-N
CCCN(CCC)C1=C2SC(=S)N(C2=NC=N1)C1=C(OC)C=C(OC)C=C1OC
C20H26N4O3S2
null
null
7-(dipropylamino)-3-(2,4,6-trimethoxyphenyl)-2H,3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
null
null
null
InChI=1S/C14H20N2O2/c17-14(16-8-2-1-3-9-16)12-18-10-6-13-5-4-7-15-11-13/h4-5,7,11H,1-3,6,8-10,12H2
BFHDCVFCMJUNMT-UHFFFAOYSA-N
C1CCN(CC1)C(=O)COCCC2=CN=CC=C2
C14H20N2O2
C1CCN(CC1)C(=O)COCCC2=CN=CC=C2
1-piperidin-1-yl-2-(2-pyridin-3-ylethoxy)ethanone
1-(piperidin-1-yl)-2-[2-(pyridin-3-yl)ethoxy]ethan-1-one
null
{"jp":1}
null
InChI=1S/C75H96N18O25S/c1-37(2)63(92-59(101)29-76)73(115)91-55(34-95)70(112)87-51(28-62(104)105)69(111)84-47(22-38-5-13-43(96)14-6-38)64(106)79-32-61(103)83-56(35-119)71(113)85-49(24-40-9-17-45(98)18-10-40)67(109)88-52(26-42-30-78-36-81-42)74(116)93-21-3-4-57(93)72(114)90-54(33-94)65(107)80-31-60(102)82-48(23-39-7-15-4...
BFHIYXLDCUUUGG-KXEZRKEBSA-N
CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C75H96N18O25S
null
null
(3S)-3-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-methylbutanamido]-3-hydroxypropanamido]-3-{[(1S)-1-[({[(1R)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[({[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}...
null
null
null
InChI=1S/C26H32FN3O4/c27-24-9-5-4-6-20(24)16-29-13-12-22(25(31)28-33)23(17-29)26(32)30-14-10-19(11-15-30)18-34-21-7-2-1-3-8-21/h1-9,19,22-23,33H,10-18H2,(H,28,31)/t22-,23-/m0/s1
BFHOHPXXNAVUFF-GOTSBHOMSA-N
ONC(=O)[C@H]1CCN(CC2=C(F)C=CC=C2)C[C@@H]1C(=O)N1CCC(COC2=CC=CC=C2)CC1
C26H32FN3O4
ONC(=O)C1CCN(CC2=C(F)C=CC=C2)CC1C(=O)N1CCC(COC2=CC=CC=C2)CC1
null
(3R,4S)-1-[(2-fluorophenyl)methyl]-N-hydroxy-3-[4-(phenoxymethyl)piperidine-1-carbonyl]piperidine-4-carboxamide
null
null
null
InChI=1S/C15H19NO2/c1-18-9-8-16-14-7-6-11-4-2-3-5-12(11)13(14)10-15(16)17/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1
BFHUCIFMLLNCFW-DUXBJXIBSA-N
[H][C@]12CCC3=CC=CC=C3[C@@]1([H])CC(=O)N2CCOC
C15H19NO2
null
null
(3aS,9bR)-3-(2-methoxyethyl)-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indol-2-one
null
null
null
InChI=1S/C12H14F3N3O3/c13-12(14,15)2-4-18-7(1-3-16-18)17-11(19)8-9-10(8)21-6-5-20-9/h1,3,8-10H,2,4-6H2,(H,17,19)/t8-,9-,10+
BFHUVFOHPGZOJW-OWUUHHOZSA-N
[H][C@@]12OCCO[C@]1([H])[C@H]2C(=O)NC1=CC=NN1CCC(F)(F)F
C12H14F3N3O3
null
null
(1R,6S,7S)-N-[1-(3,3,3-trifluoropropyl)-1H-pyrazol-5-yl]-2,5-dioxabicyclo[4.1.0]heptane-7-carboxamide
null
null
null
InChI=1S/C27H32N6O2/c1-6-19-9-8-10-23(33-27(34)31(5)29-30-33)22(19)16-35-25-14-17(3)24(13-18(25)4)32-15-21(7-2)28-26(32)20-11-12-20/h8-10,13-15,20H,6-7,11-12,16H2,1-5H3
BFHUWWQJXGJCDH-UHFFFAOYSA-N
CCC1=CN(C(=N1)C1CC1)C1=C(C)C=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C(C)=C1
C27H32N6O2
null
null
1-(2-{[4-(2-cyclopropyl-4-ethyl-1H-imidazol-1-yl)-2,5-dimethylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H24F3N3O2/c22-21(23,24)20-26-17-10-6-11-18(19(17)27-20)29-14-16(28)13-25-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,16,25,28H,4-5,9,12-14H2,(H,26,27)
BFHWFTXHSQIDDR-UHFFFAOYSA-N
OC(CNCCCCC1=CC=CC=C1)COC1=C2NC(=NC2=CC=C1)C(F)(F)F
C21H24F3N3O2
null
null
1-[(4-phenylbutyl)amino]-3-{[2-(trifluoromethyl)-1H-1,3-benzodiazol-7-yl]oxy}propan-2-ol
null
null
null
InChI=1S/C19H30N2O.ClH/c1-2-3-4-5-6-7-8-14-22-18-11-9-10-17-16(12-13-20)15-21-19(17)18;/h9-11,15,21H,2-8,12-14,20H2,1H3;1H
BFHYKGMDMILEDJ-UHFFFAOYSA-N
Cl.CCCCCCCCCOC1=C2NC=C(CCN)C2=CC=C1
C19H31ClN2O
CCCCCCCCCOc1cccc2c(CCN)c[nH]c12.Cl
2-(7-nonoxy-1H-indol-3-yl)ethanamine;hydrochloride
2-[7-(nonyloxy)-1H-indol-3-yl]ethan-1-amine hydrochloride
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0002341","CHEMONTID:0004253","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000183","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C25H19NO2S2/c1-18-11-13-20(14-12-18)30(27,28)26-15-22(21-9-5-6-10-25(21)26)24-17-29-16-23(24)19-7-3-2-4-8-19/h2-17H,1H3
BFHZHLWNVYRPSH-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C=C(C2=CSC=C2C2=CC=CC=C2)C2=CC=CC=C12
C25H19NO2S2
null
null
1-(4-methylbenzenesulfonyl)-3-(4-phenylthiophen-3-yl)-1H-indole
null
null
null
InChI=1S/C42H75N11O14/c1-9-23(8)34(53-36(60)24(12-10-11-15-43)47-37(61)26(16-20(2)3)50-39(63)32(45)21(4)5)41(65)51-28(19-54)38(62)49-27(17-31(57)58)35(59)46-18-30(56)52-33(22(6)7)40(64)48-25(42(66)67)13-14-29(44)55/h20-28,32-34,54H,9-19,43,45H2,1-8H3,(H2,44,55)(H,46,59)(H,47,61)(H,48,64)(H,49,62)(H,50,63)(H,51,65)(H,52...
BFIFQJGCTKDRCZ-GUQVJSIFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C42H75N11O14
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]hexanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-carboxypropanamido]acetamido}-3-methylbutanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C7H10ClNO/c1-7(2,5-10)3-6(8)4-9/h5-6H,3H2,1-2H3
BFIJOYNDKBNASO-UHFFFAOYSA-N
CC(C)(CC(Cl)C#N)C=O
C7H10ClNO
CC(C)(CC(Cl)C#N)C=O
null
2-chloro-4,4-dimethyl-5-oxopentanenitrile
null
null
null
InChI=1S/C31H32Cl2FN3O4/c1-17(38)41-28-26(27(39)30(2,3)29(40)31(28,4)5)25(36-37(6)7)15-21(18-8-11-20(34)12-9-18)22(16-35)19-10-13-23(32)24(33)14-19/h8-14,21-22H,15H2,1-7H3
BFIKKIOIRYZCJB-UHFFFAOYSA-N
CN(C)N=C(CC(C(C#N)C1=CC(Cl)=C(Cl)C=C1)C1=CC=C(F)C=C1)C1=C(OC(C)=O)C(C)(C)C(=O)C(C)(C)C1=O
C31H32Cl2FN3O4
null
null
2-[4-cyano-4-(3,4-dichlorophenyl)-1-(2,2-dimethylhydrazin-1-ylidene)-3-(4-fluorophenyl)butyl]-4,4,6,6-tetramethyl-3,5-dioxocyclohex-1-en-1-yl acetate
null
null
null
InChI=1S/C23H18F6N4O5S/c1-3-39(35,36)21-20(13-11-32(2)19(10-15(13)34)37-12-22(25,26)23(27,28)29)30-17-8-9-18(31-33(17)21)38-16-7-5-4-6-14(16)24/h4-11H,3,12H2,1-2H3
BFILENQPWYCNJW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(OC3=C(F)C=CC=C3)=NN12)C1=CN(C)C(OCC(F)(F)C(F)(F)F)=CC1=O
C23H18F6N4O5S
null
null
5-[3-(ethanesulfonyl)-6-(2-fluorophenoxy)imidazo[1,2-b]pyridazin-2-yl]-1-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C31H38N4O6/c1-7-25-24-18-34(29(36)28(24)35(32-25)17-21-10-13-23(38-5)16-26(21)39-6)22-11-8-20(9-12-22)27-19-33(14-15-40-27)30(37)41-31(2,3)4/h8-13,16,27H,7,14-15,17-19H2,1-6H3
BFIMBMGSWOIRHP-UHFFFAOYSA-N
CCC1=NN(CC2=C(OC)C=C(OC)C=C2)C2=C1CN(C2=O)C1=CC=C(C=C1)C1CN(CCO1)C(=O)OC(C)(C)C
C31H38N4O6
null
null
tert-butyl 2-(4-{1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}phenyl)morpholine-4-carboxylate
null
null
null
InChI=1S/C23H20N2O4/c1-13-22(25(27)28)20(29-24-13)12-19(14-10-11-14)21-15-6-2-4-8-17(15)23(26)18-9-5-3-7-16(18)21/h2-9,14,19,21H,10-12H2,1H3
BFINRWPTEWSGRL-UHFFFAOYSA-N
CC1=NOC(=C1[N+](=O)[O-])CC(C2CC2)C3C4=CC=CC=C4C(=O)C5=CC=CC=C35
C23H20N2O4
CC1=NOC(=C1[N+](=O)[O-])CC(C2CC2)C3C4=CC=CC=C4C(=O)C5=CC=CC=C35
10-[1-cyclopropyl-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl]-10H-anthracen-9-one
10-[1-cyclopropyl-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl]-9,10-dihydroanthracen-9-one
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0003670","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C20H16ClF2N3O2/c1-2-5-28-20(27)8-15(14-4-3-13(21)7-17(14)22)16(9-24)12-6-18(23)19(10-25)26-11-12/h3-4,6-7,11,15-16H,2,5,8H2,1H3/t15-,16-/m0/s1
BFIOZAUWYGTOEX-HOTGVXAUSA-N
CCCOC(=O)C[C@H]([C@@H](C#N)C1=CN=C(C#N)C(F)=C1)C1=C(F)C=C(Cl)C=C1
C20H16ClF2N3O2
null
null
propyl (3R,4R)-3-(4-chloro-2-fluorophenyl)-4-cyano-4-(6-cyano-5-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C2H4N2O3/c1-3(5)2-4(6)7/h2H,1H3
BFIRJMWIOXCFSX-UHFFFAOYSA-N
C[N](=O)=C[N](=O)=O
C2H4N2O3
null
null
N'-methyl-N,N,N'-trioxomethanimidamide
null
null
null
InChI=1S/C35H60N4O19/c1-12-21(43)24(46)18(37-15(4)40)33(53-12)58-30-26(48)25(47)29(31(49)50)57-35(30)56-28-20(39-17(6)42)34(54-14(3)23(28)45)55-27-19(38-16(5)41)32(52-13(2)22(27)44)51-11-9-7-8-10-36/h12-14,18-30,32-35,43-48H,7-11,36H2,1-6H3,(H,37,40)(H,38,41)(H,39,42)(H,49,50)/t12-,13+,14-,18+,19+,20-,21+,22-,23+,24-,2...
BFIRKJSFNONZGD-XJNQHJBFSA-N
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@@H](C)O[C@@H](OCCCCCN)[C@@H]3NC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O
C35H60N4O19
null
null
(2S,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6S)-2-{[(2R,3R,4R,5S,6R)-2-[(5-aminopentyl)oxy]-3-acetamido-5-hydroxy-6-methyloxan-4-yl]oxy}-3-acetamido-5-hydroxy-6-methyloxan-4-yl]oxy}-5-{[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
null
null
null
InChI=1S/C23H21ClN2O5S/c1-31-23(28)12-13-26-20-9-7-16(14-15(20)6-11-22(26)27)25-32(29,30)21-10-8-19(24)17-4-2-3-5-18(17)21/h2-5,7-10,14,25H,6,11-13H2,1H3
BFIYLIFSSNHKTL-UHFFFAOYSA-N
COC(=O)CCN1C(=O)CCC2=CC(N[S](=O)(=O)C3=CC=C(Cl)C4=C3C=CC=C4)=CC=C12
C23H21ClN2O5S
null
null
methyl 3-[6-(4-chloronaphthalene-1-sulfonamido)-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl]propanoate
null
null
null
InChI=1S/C31H34N2O8/c1-5-39-25-15-20(16-26(40-6-2)29(25)41-7-3)30-32-17-21(28(36)27-22(34)12-10-13-23(27)35)31(37)33(30)18-19-11-8-9-14-24(19)38-4/h8-9,11,14-17,34H,5-7,10,12-13,18H2,1-4H3
BFJBMQKXMUXKOW-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1OCC)C1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1CC1=C(OC)C=CC=C1
C31H34N2O8
null
null
5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3-[(2-methoxyphenyl)methyl]-2-(3,4,5-triethoxyphenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H20BrClF3N5O2S/c1-4-13-8-20(36-3)22(30-11-13)14-9-17(25)21(10-18(14)26)37-12-15-16(24(27,28)29)6-5-7-19(15)34-23(35)33(2)31-32-34/h5-11H,4,12H2,1-3H3
BFJFMYYNQHQWNE-UHFFFAOYSA-N
CCC1=CC(OC)=C(N=C1)C1=CC(Br)=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C24H20BrClF3N5O2S
CCC1=CC(OC)=C(N=C1)C1=CC(Br)=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
null
1-[2-({[2-bromo-5-chloro-4-(5-ethyl-3-methoxypyridin-2-yl)phenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H14FN3O5/c9-3-4-5(13)6(14)7(15)8(17-4)16-2-1-11-12-10/h4-8,13-15H,1-3H2/t4-,5-,6+,7-,8-/m1/s1/i9-1
BFJGPOVCUPTHGQ-NYAJKOPGSA-N
O[C@H]1[C@H](O)[C@@H](C[18F])O[C@@H](OCCN=[N+]=[N-])[C@@H]1O
C8H14FN3O5
null
null
(2R,3R,4S,5S,6S)-2-(2-azidoethoxy)-6-[(¹⁸F)fluoromethyl]oxane-3,4,5-triol
null
null
null
InChI=1S/C22H19NO3/c1-13-6-5-9-16-19(13)23(2)21(25)22(16)12-18(24)26-20-15-8-4-3-7-14(15)10-11-17(20)22/h3-11,17,20H,12H2,1-2H3/t17-,20-,22-/m0/s1
BFJHELDKGOOLSP-XJABCFGWSA-N
[H][C@@]12OC(=O)C[C@@]3(C(=O)N(C)C4=C(C)C=CC=C34)[C@@]1([H])C=CC1=CC=CC=C21
C22H19NO3
null
null
(3R,4'aR,10'bR)-1,7-dimethyl-1,2,2',3',4'a,10'b-hexahydrospiro[indole-3,4'-naphtho[1,2-b]pyran]-2,2'-dione
null
null
null
InChI=1S/C14H17NO/c1-4-16-14-9-8-12-11(10(2)3)6-5-7-13(12)15-14/h5-10H,4H2,1-3H3
BFJHOQMTUIZTSI-UHFFFAOYSA-N
CCOC1=NC2=C(C=C1)C(=CC=C2)C(C)C
C14H17NO
null
null
2-ethoxy-5-(propan-2-yl)quinoline
null
null
null
InChI=1S/C26H25F5N4O5/c1-5-7-15-8-6-9-20(35-25(36)34(3)32-33-35)18(15)13-38-21-10-14(2)16(11-19(21)26(29,30)31)17-12-22(40-24(27)28)39-23(17)37-4/h6,8-12,24H,5,7,13H2,1-4H3
BFJITGWLSLAHLG-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(OC)OC(OC(F)F)=C2)C(C)=C1)C(F)(F)F
C26H25F5N4O5
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(OC)OC(OC(F)F)=C2)C(C)=C1)C(F)(F)F
null
1-[2-({4-[5-(difluoromethoxy)-2-methoxyfuran-3-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H27N3/c1-2-9-17(14-15)13-8-4-7-12-16-10-5-3-6-11-16/h2-13H2,1H3
BFJIZTBPELZLFQ-UHFFFAOYSA-N
CCCN(CCCCCN1CCCCC1)C#N
C14H27N3
null
null
cyano[5-(piperidin-1-yl)pentyl]propylamine
null
null
null
InChI=1S/C141H233N35O35/c1-21-82(18)116(140(211)164-99(48-52-114(184)185)129(200)169-106(64-80(14)15)136(207)172-102(60-76(6)7)131(202)162-97(46-50-112(180)181)127(198)158-94(43-30-34-56-145)126(197)174-109(120(191)152-71-115(186)187)67-86-69-151-90-39-26-25-38-88(86)90)176-118(189)84(20)155-121(192)91(40-27-31-53-142)...
BFJJYRVLRGPZHA-IKVTVYJYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C...
C141H233N35O35
null
null
null
null
null
null
InChI=1S/C11H16N4O6S/c16-10(8-2-7(4-13-8)22(19,20)21)15-9(11(17)18)1-6-3-12-5-14-6/h3,5,7-9,13H,1-2,4H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20,21)/t7-,8-,9-/m0/s1
BFJPDNRWKYYQAO-CIUDSAMLSA-N
C1[C@@H](CN[C@@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)S(=O)(=O)O
C11H16N4O6S
C1C(CNC1C(=O)NC(CC2=CN=CN2)C(=O)O)S(=O)(=O)O
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid
(2S)-3-(1H-imidazol-5-yl)-2-{[(2S,4S)-4-sulfopyrrolidin-2-yl]formamido}propanoic acid
null
null
null
InChI=1S/C19H24Cl2FN3O3/c1-4-12(3)15-16(19(21)25-24-18(15)20)17-14(22)10-13(11-23-17)28-9-8-27-7-6-26-5-2/h10-12H,4-9H2,1-3H3/t12-/m1/s1
BFJQLPQCRMPWPZ-GFCCVEGCSA-N
CCOCCOCCOC1=CC(F)=C(N=C1)C1=C(Cl)N=NC(Cl)=C1[C@H](C)CC
C19H24Cl2FN3O3
null
null
4-[(2R)-butan-2-yl]-3,6-dichloro-5-{5-[2-(2-ethoxyethoxy)ethoxy]-3-fluoropyridin-2-yl}pyridazine
null
null
null
InChI=1S/C25H22ClFO3/c1-10-5-11(2)19(13(4)12(10)3)21-23(28)20-18-9-17(25(30-18)22(20)24(21)29)14-6-15(26)8-16(27)7-14/h5-9,18,20,22,25,29H,1-4H3
BFJUPGQDWUHOSL-UHFFFAOYSA-N
CC1=CC(C)=C(C)C(C)=C1C1=C(O)C2C3OC(C=C3C3=CC(Cl)=CC(F)=C3)C2C1=O
C25H22ClFO3
CC1=CC(C)=C(C)C(C)=C1C1=C(O)C2C3OC(C=C3C3=CC(Cl)=CC(F)=C3)C2C1=O
null
8-(3-chloro-5-fluorophenyl)-5-hydroxy-4-(2,3,4,6-tetramethylphenyl)-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C42H73N13O11/c1-9-23(6)34(42(65)66)55-33(57)19-47-38(61)28(12-10-11-13-43)51-41(64)31(17-32(45)56)53-36(59)25(8)49-39(62)29(15-22(4)5)52-35(58)24(7)50-40(63)30(16-26-18-46-20-48-26)54-37(60)27(44)14-21(2)3/h18,20-25,27-31,34H,9-17,19,43-44H2,1-8H3,(H2,45,56)(H,46,48)(H,47,61)(H,49,62)(H,50,63)(H,51,64)(H,52,58...
BFJVVEGIXCTOCP-LOYYMHPTSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CC(C)C)C(O)=O
C42H73N13O11
null
null
(2S,3S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]propanamido]-4-methylpentanamido]propanamido]-3-carbamoylpropanamido]hexanamido]acetamido}-3-methylpentanoic acid
null
null
null
InChI=1S/C26H18ClF6N5O7S/c1-11-5-13(6-11)17-18(26(31,32)33)37-38(19-15(27)7-14(9-35-19)25(28,29)30)20(17)36-24(42)45-22(23(46)43-10-16(39)40)44-21(41)12-3-2-4-34-8-12/h2-4,7-9,13,22H,1,5-6,10H2,(H,36,42)(H,39,40)
BFJZWLQROQKGGQ-UHFFFAOYSA-N
OC(=O)COC(=S)C(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)OC(=O)C1=CN=CC=C1
C26H18ClF6N5O7S
null
null
2-({2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3-methylidenecyclobutyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(pyridine-3-carbonyloxy)ethanethioyl}oxy)acetic acid
null
null
null
InChI=1S/C26H33NO2/c1-2-12-22-21(11-1)27-25-15-6-4-9-20(25)17-23-13-7-10-19(26(23,27)28-22)16-18-8-3-5-14-24(18,23)29-25/h1-2,11-12,18-20H,3-10,13-17H2/t18-,19+,20+,23-,24-,25-,26-/m0/s1
BFKBCGPWWLUZJL-KRULKRSDSA-N
[H][C@@]12CCC[C@]34C[C@@]5([H])CCCC[C@@]5(O[C@]33CCCC[C@@]3([H])C1)N1C3=CC=CC=C3O[C@@]241
C26H33NO2
null
null
(1S,3R,8S,17S,18R,20S,25S)-16,29-dioxa-9-azaoctacyclo[16.7.3.1⁸,²⁵.0¹,¹⁷.0³,⁸.0⁹,¹⁷.0¹⁰,¹⁵.0²⁰,²⁵]nonacosa-10,12,14-triene
null
null
null
InChI=1S/C25H23N3O4/c1-2-16-4-3-5-19(12-16)24-26-13-21(22(29)20-14-27-32-23(20)18-6-7-18)25(30)28(24)15-17-8-10-31-11-9-17/h1,3-5,12-14,17-18H,6-11,15H2
BFKHAUUVWVFORK-UHFFFAOYSA-N
O=C(C1=C(ON=C1)C1CC1)C1=CN=C(N(CC2CCOCC2)C1=O)C1=CC(=CC=C1)C#C
C25H23N3O4
null
null
5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-(3-ethynylphenyl)-3-[(oxan-4-yl)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H16F3IN2O4S/c1-4-11(26)29-14-13(17(27)25(5-2)24-16(14)23)12-9-7-6-8-10(19(20,21)22)15(9)30-18(12)28-3/h6-8H,4-5H2,1-3H3
BFKHDFRLXZBFPU-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)CC)=C(C2=C(OC)SC3=C(C=CC=C23)C(F)(F)F)C1=O
C19H16F3IN2O4S
null
null
1-ethyl-3-iodo-5-[2-methoxy-7-(trifluoromethyl)-1-benzothiophen-3-yl]-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C16H15N3O3/c1-11-9-18-16(19-10-11)21-13-5-2-4-12(8-17)15(13)22-14-6-3-7-20-14/h2,4-5,9-10,14H,3,6-7H2,1H3
BFKIVUXLELEXHO-UHFFFAOYSA-N
CC1=CN=C(OC2=C(OC3CCCO3)C(=CC=C2)C#N)N=C1
C16H15N3O3
null
null
3-[(5-methylpyrimidin-2-yl)oxy]-2-(oxolan-2-yloxy)benzonitrile
null
null
null
InChI=1S/C32H31FN6O2S/c1-19-35-28(21-9-7-10-22(16-21)30-37-32(41)39-38-30)29(42-19)31(40)36-27-15-14-20(17-26(27)33)25-13-6-5-8-23(25)18-34-24-11-3-2-4-12-24/h5-10,13-17,24,34H,2-4,11-12,18H2,1H3,(H,36,40)(H2,37,38,39,41)
BFKOGHOFBWZGJB-UHFFFAOYSA-N
CC1=NC(=C(S1)C(=O)NC1=C(F)C=C(C=C1)C1=C(CNC2CCCCC2)C=CC=C1)C1=CC(=CC=C1)C1=NNC(=O)N1
C32H31FN6O2S
null
null
N-{2'-[(cyclohexylamino)methyl]-3-fluoro-[1,1'-biphenyl]-4-yl}-2-methyl-4-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C10H16O7/c1-6(11)4-16-9(14)3-8(13)10(15)17-5-7(2)12/h6-7,11-12H,3-5H2,1-2H3
BFKPNXRQXWVLFK-UHFFFAOYSA-N
CC(COC(=O)CC(=O)C(=O)OCC(C)O)O
C10H16O7
CC(COC(=O)CC(=O)C(=O)OCC(C)O)O
bis(2-hydroxypropyl) 2-oxobutanedioate
1,4-bis(2-hydroxypropyl) 2-oxobutanedioate
null
null
null
InChI=1S/C15H15BrN4O2S/c1-10-8-11(2)18-14(17-10)15-19-20(6-7-23(15,21)22)13-5-3-4-12(16)9-13/h3-5,8-9H,6-7H2,1-2H3
BFKRRNGEIOQMCY-UHFFFAOYSA-N
CC1=CC(C)=NC(=N1)C1=NN(CC[S]1(=O)=O)C1=CC(Br)=CC=C1
C15H15BrN4O2S
null
null
4-(3-bromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-5,6-dihydro-4H-1λ⁶,3,4-thiadiazine-1,1-dione
null
null
null
InChI=1S/C28H32O3/c1-7-17-14-16(2)21(18-8-10-19(11-9-18)27(3,4)5)15-22(17)23-24(29)20-12-13-28(6,25(20)30)26(23)31/h8-11,14-15,20,29H,7,12-13H2,1-6H3
BFKXIEQTFLSTRN-UHFFFAOYSA-N
CCC1=C(C=C(C(C)=C1)C1=CC=C(C=C1)C(C)(C)C)C1=C(O)C2CCC(C)(C2=O)C1=O
C28H32O3
CCC1=C(C=C(C(C)=C1)C1=CC=C(C=C1)C(C)(C)C)C1=C(O)C2CCC(C)(C2=O)C1=O
null
3-{4'-tert-butyl-4-ethyl-6-methyl-[1,1'-biphenyl]-3-yl}-4-hydroxy-1-methylbicyclo[3.2.1]oct-3-ene-2,8-dione
null
null
null
InChI=1S/C31H55N3O7/c1-10-11-15-32-29(36)23(4)18-26(35)25(33-30(37)41-31(5,6)7)21-34(22(2)3)20-24-13-14-27(39-9)28(19-24)40-17-12-16-38-8/h13-14,19,22-23,25-26,35H,10-12,15-18,20-21H2,1-9H3,(H,32,36)(H,33,37)/t23-,25+,26+/m1/s1
BFKZGSULIFXRQN-AFESJLNVSA-N
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CN(CC1=CC(OCCCOC)=C(OC)C=C1)C(C)C)NC(=O)OC(C)(C)C
C31H55N3O7
null
null
tert-butyl N-[(2S,3S,5R)-5-(butylcarbamoyl)-3-hydroxy-1-({[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}(propan-2-yl)amino)-5-methylpentan-2-yl]carbamate
null
null
null
InChI=1S/C10H22N3O3P/c1-9(2)7-15-17(14,6-5-12-13-11)16-8-10(3)4/h9-10H,5-8H2,1-4H3
BFLAUZDNKBQMDZ-UHFFFAOYSA-N
CC(C)CO[P](=O)(CCN=[N+]=[N-])OCC(C)C
C10H22N3O3P
CC(C)COP(=O)(CCN=[N+]=[N-])OCC(C)C
null
bis(2-methylpropyl) (2-azidoethyl)phosphonate
null
null
null
InChI=1S/C21H25N3O6S/c1-3-4-5-10-23-19-8-6-17(11-15(19)13-21(23)25)22-31(28,29)14-16-12-18(24(26)27)7-9-20(16)30-2/h6-9,11-12,22H,3-5,10,13-14H2,1-2H3
BFLCXXLSYAZYMW-UHFFFAOYSA-N
CCCCCN1C(=O)CC2=CC(N[S](=O)(=O)CC3=C(OC)C=CC(=C3)[N](=O)=O)=CC=C12
C21H25N3O6S
null
null
1-(2-methoxy-5-nitrophenyl)-N-(2-oxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)methanesulfonamide
null
null
null
InChI=1S/C21H20IN7O3/c1-13(2)14-6-5-7-16(29-21(30)27(3)25-26-29)15(14)12-32-19-8-9-28(24-19)17-10-23-11-18(31-4)20(17)22/h5-11H,1,12H2,2-4H3
BFLDCMPBCGESTR-UHFFFAOYSA-N
COC1=C(I)C(=CN=C1)N1C=CC(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)=N1
C21H20IN7O3
null
null
1-[2-({[1-(4-iodo-5-methoxypyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H20F2N4O2/c1-14-11-15(3-8-18(14)22(30)26-2)12-19-21-28-13-20(29(21)10-9-27-19)16-4-6-17(7-5-16)31-23(24)25/h3-11,13,23H,12H2,1-2H3,(H,26,30)
BFLGGVPNTUXZMX-UHFFFAOYSA-N
CC1=C(C=CC(=C1)CC2=NC=CN3C2=NC=C3C4=CC=C(C=C4)OC(F)F)C(=O)NC
C23H20F2N4O2
CC1=C(C=CC(=C1)CC2=NC=CN3C2=NC=C3C4=CC=C(C=C4)OC(F)F)C(=O)NC
4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl]-N,2-dimethylbenzamide
4-({3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl}methyl)-N,2-dimethylbenzamide
null
null
null
InChI=1S/C21H32N2O5S/c1-13(2)10-16(18(29)12-19(24)28-5)20(25)23-17(21(26)22-3)11-14-6-8-15(27-4)9-7-14/h6-9,13,16-18,29H,10-12H2,1-5H3,(H,22,26)(H,23,25)/t16-,17+,18+/m1/s1
BFLGZTXJYJUDGJ-SQNIBIBYSA-N
CC(C)C[C@H]([C@H](CC(=O)OC)S)C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)NC
C21H32N2O5S
CC(C)CC(C(CC(=O)OC)S)C(=O)NC(CC1=CC=C(C=C1)OC)C(=O)NC
methyl (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate
methyl (3S,4S)-4-{[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]carbamoyl}-6-methyl-3-sulfanylheptanoate
{"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0003417","CHEMONTID:0000128","CHEMONTID:0001096","CHEMONTID:0003416","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001212","CHEMONTID:0004150","CHEMONTID:000183...
{"ep":1,"us":2}
null
InChI=1S/C23H21N7O2S/c1-2-4-16(5-3-1)13-30-21-20(26-23(30)29-8-10-31-11-9-29)22(25-15-24-21)33-14-17-6-7-18-19(12-17)28-32-27-18/h1-7,12,15H,8-11,13-14H2
BFLIIBJSXDWOJJ-UHFFFAOYSA-N
C(SC1=C2N=C(N(CC3=CC=CC=C3)C2=NC=N1)N1CCOCC1)C1=CC2=NON=C2C=C1
C23H21N7O2S
C(SC1=C2N=C(N(CC3=CC=CC=C3)C2=NC=N1)N1CCOCC1)C1=CC2=NON=C2C=C1
5-[(9-benzyl-8-morpholin-4-ylpurin-6-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
6-{[(2,1,3-benzoxadiazol-5-yl)methyl]sulfanyl}-9-benzyl-8-(morpholin-4-yl)-9H-purine
null
{"us":1}
null
InChI=1S/C15H15ClF3N3O2S/c1-3-22-13(15(17,18)19)20-21-14(22)25-11(8-12(23)24-2)9-4-6-10(16)7-5-9/h4-7,11H,3,8H2,1-2H3
BFLJEGMYSCSMGO-UHFFFAOYSA-N
CCN1C(SC(CC(=O)OC)C2=CC=C(Cl)C=C2)=NN=C1C(F)(F)F
C15H15ClF3N3O2S
null
null
methyl 3-(4-chlorophenyl)-3-{[4-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoate
null
null
null
InChI=1S/C15H13NO4/c1-8(17)12-6-10-13(18-2)9-4-5-16-7-11(9)14(19-3)15(10)20-12/h4-7H,1-3H3
BFLKPILJMPXKJD-UHFFFAOYSA-N
CC(=O)C1=CC2=C(C3=C(C=NC=C3)C(=C2O1)OC)OC
C15H13NO4
CC(=O)C1=CC2=C(C3=C(C=NC=C3)C(=C2O1)OC)OC
1-(4,9-dimethoxyfuro[3,2-g]isoquinolin-2-yl)ethanone
1-{4,9-dimethoxyfuro[3,2-g]isoquinolin-2-yl}ethan-1-one
null
null
null
InChI=1S/C19H21BN2O4/c1-18(2)19(3,4)26-20(25-18)14-6-5-7-16(12-14)22-21-15-10-8-13(9-11-15)17(23)24/h5-12H,1-4H3,(H,23,24)/b22-21+
BFLMEMWKGOGHKI-QURGRASLSA-N
CC1(C)OB(OC1(C)C)C1=CC(=CC=C1)\N=N\C1=CC=C(C=C1)C(O)=O
C19H21BN2O4
null
null
4-[(E)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazen-1-yl]benzoic acid
null
null
null
InChI=1S/C14H17F3N2OS2.C12H27P.C5H8N2.ClHO4.Co/c1-9(20)8-12(14(15,16)17)19-7-6-18-11-5-3-4-10(11)13(21)22-2;1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-5-6-3-4-7-5;2-1(3,4)5;/h8H,3-7H2,1-2H3;4-12H2,1-3H3;3-4,6H,2H2,1H3;(H,2,3,4,5);/q-2;;;;+3/p-1
BFLQWPVMODARJU-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.CCCC[P](CCCC)(CCCC)[Co+3]123([O]=C(C)[CH-]C(=[N]1CC[N]2=C1CCC[C-]1C(SC)=[S]3)C(F)(F)F)[N]1=C(CC)NC=C1 |c:22,37,44,49,t:18,28,(7.76,3.08,;7.76,1.54,;6.22,1.54,;9.3,1.54,;7.76,,;,12.67,;.77,11.34,;2.31,11.34,;3.08,10.01,;4.62,10.01,;4.62,11.55,;3.29,12.32,;3.29,13.86,;1.95,14.63,;4.62,8.47,;5.95,7.7,;5...
C31H52ClCoF3N4O5PS2
null
null
null
null
null
null
InChI=1S/C14H8BrF7N4O4S2/c1-2-32(28,29)10-9(24-11-25(10)5-7(15)31-11)26-8(27)3-6(4-23-26)30-14(21,22)12(16,17)13(18,19)20/h3-5H,2H2,1H3
BFLRHTINQBXOQU-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2SC(Br)=CN12)N1N=CC(OC(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C14H8BrF7N4O4S2
null
null
2-[2-bromo-5-(ethanesulfonyl)imidazo[2,1-b][1,3]thiazol-6-yl]-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C14H18.C12H4N4/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2;1-4H
BFLSDZMVLGYZPO-UHFFFAOYSA-N
C1CCC(CC1)C=CC1=CC=CC=C1.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N
C26H22N4
null
null
(2-cyclohexylethenyl)benzene; 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
null
null
null