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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/C24H43N9O8/c1-3-13(2)19(32-17(35)10-25)22(39)31-15(12-34)20(37)29-11-18(36)33-9-5-7-16(33)21(38)30-14(23(40)41)6-4-8-28-24(26)27/h13-16,19,34H,3-12,25H2,1-2H3,(H,29,37)(H,30,38)(H,31,39)(H,32,35)(H,40,41)(H4,26,27,28)/t13-,14-,15-,16-,19-/m0/s1
AKMWIJZOYUAULM-GMHRPJKWSA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C24H43N9O8
null
null
(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C28H19ClFN3O5/c1-2-37-28(36)24-22(18-4-3-8-31-27(18)35)23-21(12-19(30)17-7-9-38-25(17)23)33(24)13-15-10-14-5-6-16(34)11-20(14)32-26(15)29/h3-12,34H,2,13H2,1H3,(H,31,35)
AKMXDSWEHQFNMK-UHFFFAOYSA-N
CCOC(=O)C1=C(C2=C3C(=C(C=C2N1CC4=C(N=C5C=C(C=CC5=C4)O)Cl)F)C=CO3)C6=CC=CNC6=O
C28H19ClFN3O5
CCOC(=O)C1=C(C2=C3C(=C(C=C2N1CC4=C(N=C5C=C(C=CC5=C4)O)Cl)F)C=CO3)C6=CC=CNC6=O
ethyl 6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
ethyl 6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1,2-dihydropyridin-3-yl)-6H-furo[2,3-e]indole-7-carboxylate
null
{"us":2}
null
InChI=1S/C22H36N2O2/c1-17(21(25)23-19-13-5-3-6-14-19)11-9-10-12-18(2)22(26)24-20-15-7-4-8-16-20/h19-20H,1-16H2,(H,23,25)(H,24,26)
AKMXMVUVXJAWCY-UHFFFAOYSA-N
C=C(CCCCC(=C)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1
C22H36N2O2
C=C(CCCCC(=C)C(=O)NC1CCCCC1)C(=O)NC2CCCCC2
N,N'-dicyclohexyl-2,7-dimethylideneoctanediamide
N,N'-dicyclohexyl-2,7-dimethylideneoctanediamide
{"alternativeParents":["CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001096","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0000331","substituents":["N-...
null
null
InChI=1S/C18H14F5N7O4S/c1-2-35(33,34)12-3-4-13(29-9-25-16(24)26-29)30(32)14(12)28-6-5-27-8-10(7-11(27)15(28)31)17(19,20)18(21,22)23/h3-9H,2H2,1H3,(H2,24,26)
AKMXVTDIISNVNV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N2C=CN3C=C(C=C3C2=O)C(F)(F)C(F)(F)F)[N](=O)=C(C=C1)N1C=NC(N)=N1
C18H14F5N7O4S
null
null
6-(3-amino-1H-1,2,4-triazol-1-yl)-3-(ethanesulfonyl)-2-[1-oxo-7-(1,1,2,2,2-pentafluoroethyl)-1H,2H-pyrrolo[1,2-a]pyrazin-2-yl]-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C22H22N2O3/c1-22(2,3)27-21(25)24-18-11-7-6-10-16(18)20(23-26)17-12-14-8-4-5-9-15(14)13-19(17)24/h4-13,17,19,26H,1-3H3/b23-20+
AKMYMECIWYGQBI-BSYVCWPDSA-N
[H]C12C=C3C=CC=CC3=CC1([H])\C(=N\O)C1=CC=CC=C1N2C(=O)OC(C)(C)C
C22H22N2O3
null
null
tert-butyl (12Z)-12-(hydroxyimino)-5,5a,11a,12-tetrahydro-5-azatetracene-5-carboxylate
null
null
null
InChI=1S/C24H19F4NO4/c1-32-15-6-3-5-13(9-15)24(31)21-19(28)10-14(25)11-20(21)29(23(30)22(24)33-2)12-16-17(26)7-4-8-18(16)27/h3-11,22,31H,12H2,1-2H3
AKMYVYCLQNGENT-UHFFFAOYSA-N
COC1C(=O)N(CC2=C(F)C=CC=C2F)C2=CC(F)=CC(F)=C2C1(O)C1=CC(OC)=CC=C1
C24H19F4NO4
null
null
1-[(2,6-difluorophenyl)methyl]-5,7-difluoro-4-hydroxy-3-methoxy-4-(3-methoxyphenyl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C22H16F3N7O2/c1-13-4-3-5-19(32-21(33)31(2)29-30-32)17(13)12-34-20-7-6-16(18(9-26)28-20)14-8-15(11-27-10-14)22(23,24)25/h3-8,10-11H,12H2,1-2H3
AKNCPOBGECWHFZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=CN=CC(=C3)C(F)(F)F)C(=N2)C#N)C(C)=CC=C1
C22H16F3N7O2
null
null
6-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5'-(trifluoromethyl)-[3,3'-bipyridine]-2-carbonitrile
null
null
null
InChI=1S/C16H12BrF2N5O/c1-2-12-21-5-9(6-22-12)13-14(11(17)3-4-20-13)25-16-23-7-10(8-24-16)15(18)19/h3-8,15H,2H2,1H3
AKNCWVUVVAFTRO-UHFFFAOYSA-N
CCC1=NC=C(C=N1)C1=C(OC2=NC=C(C=N2)C(F)F)C(Br)=CC=N1
C16H12BrF2N5O
null
null
5-(4-bromo-3-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}pyridin-2-yl)-2-ethylpyrimidine
null
null
null
InChI=1S/C25H25F2N5O2S/c1-5-15-10-11-28-24(16(15)6-2)17-12-20(27)23(13-19(17)26)35-14-18-21(8-7-9-22(18)34-4)32-25(33)31(3)29-30-32/h7-13H,5-6,14H2,1-4H3
AKNDPGYFGFRQIM-UHFFFAOYSA-N
CCC1=CC=NC(=C1CC)C1=CC(F)=C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1F
C25H25F2N5O2S
null
null
1-[2-({[4-(3,4-diethylpyridin-2-yl)-2,5-difluorophenyl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H30F2N6O4S/c27-26(28)14-17(15-26)22-23-29-7-10-34(23)16-21(30-22)31-24(36)19-2-1-18(32-39(37,38)12-11-35)13-20(19)33-8-5-25(3-4-25)6-9-33/h1-2,7,10,13,16-17,32,35H,3-6,8-9,11-12,14-15H2,(H,31,36)
AKNDZBCENGGZGA-UHFFFAOYSA-N
OCC[S](=O)(=O)NC1=CC(N2CCC3(CC3)CC2)=C(C=C1)C(=O)NC1=CN2C=CN=C2C(=N1)C1CC(F)(F)C1
C26H30F2N6O4S
null
null
2-{6-azaspiro[2.5]octan-6-yl}-N-[8-(3,3-difluorocyclobutyl)imidazo[1,2-a]pyrazin-6-yl]-4-(2-hydroxyethanesulfonamido)benzamide
null
null
null
InChI=1S/C27H21N3O2S/c1-18-10-13-20(14-11-18)33(31,32)30-24-9-4-8-23(27-28-16-5-17-29-27)25(24)22-15-12-19-6-2-3-7-21(19)26(22)30/h2-17,22,26H,1H3/t22-,26-/m0/s1
AKNHUMZMLPTVIU-OJGVWTISSA-N
[H][C@@]12C=CC3=CC=CC=C3[C@]1([H])N(C1=CC=CC(=C21)C1=NC=CC=N1)[S](=O)(=O)C1=CC=C(C)C=C1
C27H21N3O2S
null
null
2-[(6aS,11aR)-11-(4-methylbenzenesulfonyl)-6aH,11H,11aH-benzo[a]carbazol-7-yl]pyrimidine
null
null
null
InChI=1S/C10H10N2O2/c13-6-11-9-5-10(14)12-8-4-2-1-3-7(8)9/h1-4,6,9H,5H2,(H,11,13)(H,12,14)/t9-/m1/s1
AKNLHWHABXJNLL-SECBINFHSA-N
O=CN[C@@H]1CC(=O)NC2=CC=CC=C12
C10H10N2O2
null
null
N-[(4R)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]formamide
null
null
null
InChI=1S/C24H26N4O2/c1-3-7-22-20(15-25-28(22)19-8-5-4-6-9-19)24(30)27-21-14-17(11-10-16(21)2)23(29)26-18-12-13-18/h4-6,8-11,14-15,18H,3,7,12-13H2,1-2H3,(H,26,29)(H,27,30)
AKNOMQLBCWUPMK-UHFFFAOYSA-N
CCCC1=C(C=NN1C1=CC=CC=C1)C(=O)NC1=CC(=CC=C1C)C(=O)NC1CC1
C24H26N4O2
null
null
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C22H40O3Si/c1-22(2,3)26(5,6)25-18-12-10-8-7-9-11-17-24-19-20-13-15-21(23-4)16-14-20/h13-16H,7-12,17-19H2,1-6H3
AKNOVRXTBMRWFV-UHFFFAOYSA-N
COC1=CC=C(COCCCCCCCCO[Si](C)(C)C(C)(C)C)C=C1
C22H40O3Si
null
null
tert-butyl({8-[(4-methoxyphenyl)methoxy]octyl}oxy)dimethylsilane
null
null
null
InChI=1S/C23H22ClFN2O4/c1-3-31-23(29)22(14(2)28)21(27-30)12-19(15-7-9-17(24)10-8-15)20(13-26)16-5-4-6-18(25)11-16/h4-11,19-20,27,30H,3,12H2,1-2H3/b22-21+/t19-,20+/m0/s1
AKNRMFGALIQVBT-AXBCGQFQSA-N
CCOC(=O)C(\C(C)=O)=C(/C[C@H]([C@H](C#N)C1=CC(F)=CC=C1)C1=CC=C(Cl)C=C1)NO
C23H22ClFN2O4
null
null
ethyl (2E,5R,6S)-2-acetyl-5-(4-chlorophenyl)-6-cyano-6-(3-fluorophenyl)-3-(N-hydroxyamino)hex-2-enoate
null
null
null
InChI=1S/C60H92N22O22/c1-27(2)47(79-54(97)34(16-29-20-66-25-69-29)76-55(98)39-6-5-15-82(39)59(102)38(24-84)78-56(99)40-7-4-14-81(40)58(101)36(72-45(90)19-61)17-30-21-67-26-70-30)57(100)77-37(23-83)49(92)68-22-46(91)71-31(8-11-41(62)86)50(93)75-35(18-44(65)89)53(96)74-32(9-12-42(63)87)51(94)73-33(10-13-43(64)88)52(95)80...
AKNUMGRMKCRBQP-CLAXZDNSSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C60H92N22O22
CC(C)C(NC(=O)C(CC1=CN=CN1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)CN)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C(C)O)C(O)=O
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-3-hydroxypropanamido]acetamido}-4-carbamoy...
null
null
null
InChI=1S/C9H13FN2O/c1-2-13-9-4-3-7(6-12-9)8(11)5-10/h3-4,6,8H,2,5,11H2,1H3/t8-/m0/s1
AKNUONIERSXUSP-QMMMGPOBSA-N
CCOC1=NC=C(C=C1)[C@H](CF)N
C9H13FN2O
CCOC1=NC=C(C=C1)C(CF)N
(1R)-1-(6-ethoxy-3-pyridinyl)-2-fluoroethanamine
(1R)-1-(6-ethoxypyridin-3-yl)-2-fluoroethan-1-amine
null
null
null
InChI=1S/C21H18ClN3O3/c1-12-8-15(22)10-17(23-12)20-24-18-11-28-7-6-16(18)19(25-20)13-4-3-5-14(9-13)21(26)27-2/h3-5,8-10H,6-7,11H2,1-2H3
AKNUZJYYCHWRRT-UHFFFAOYSA-N
COC(=O)C1=CC=CC(=C1)C1=C2CCOCC2=NC(=N1)C1=CC(Cl)=CC(C)=N1
C21H18ClN3O3
null
null
methyl 3-[2-(4-chloro-6-methylpyridin-2-yl)-5H,6H,8H-pyrano[3,4-d]pyrimidin-4-yl]benzoate
null
null
null
InChI=1S/C26H34FN3O2S/c27-23-7-3-19(4-8-23)14-21-2-1-12-30(15-21)16-22-11-13-33-18-25(22)29-26(32)28-24-9-5-20(17-31)6-10-24/h3-10,21-22,25,31H,1-2,11-18H2,(H2,28,29,32)
AKNWQBVBVUNEMO-UHFFFAOYSA-N
OCC1=CC=C(NC(=O)NC2CSCCC2CN2CCCC(CC3=CC=C(F)C=C3)C2)C=C1
C26H34FN3O2S
null
null
1-[4-({3-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)thian-3-yl]-3-[4-(hydroxymethyl)phenyl]urea
null
null
null
InChI=1S/C20H22N2O3S/c1-2-3-14-26(23,24)22-17-10-12-19(13-11-17)25-15-18-9-8-16-6-4-5-7-20(16)21-18/h4-13,22H,2-3,14-15H2,1H3
AKNXRHFOZVXOSL-UHFFFAOYSA-N
CCCCS(=O)(=O)NC1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C=C2
C20H22N2O3S
CCCCS(=O)(=O)NC1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C=C2
N-[4-(quinolin-2-ylmethoxy)phenyl]butane-1-sulfonamide
N-{4-[(quinolin-2-yl)methoxy]phenyl}butane-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"us":3}
null
InChI=1S/C12H10ClF3IN3O2S/c1-5-10(17)12(19-20(5)23(2,21)22)11-7(14)3-6(13)8(18-11)4-9(15)16/h3,9H,4H2,1-2H3
AKNZZQLQFKJAGT-UHFFFAOYSA-N
CC1=C(I)C(=NN1[S](C)(=O)=O)C1=C(F)C=C(Cl)C(CC(F)F)=N1
C12H10ClF3IN3O2S
null
null
3-chloro-2-(2,2-difluoroethyl)-5-fluoro-6-(4-iodo-1-methanesulfonyl-5-methyl-1H-pyrazol-3-yl)pyridine
null
null
null
InChI=1S/C20H16O3S2/c1-25(22,23)18-11-9-16(10-12-18)20(21)19(14-17-8-5-13-24-17)15-6-3-2-4-7-15/h2-14H,1H3/b19-14+
AKODJYWXZQXLMX-XMHGGMMESA-N
CS(=O)(=O)C1=CC=C(C=C1)C(=O)/C(=C/C2=CC=CS2)/C3=CC=CC=C3
C20H16O3S2
CS(=O)(=O)c1ccc(C(=O)/C(=C/c2cccs2)c2ccccc2)cc1
(E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one
(2E)-1-(4-methanesulfonylphenyl)-2-phenyl-3-(thiophen-2-yl)prop-2-en-1-one
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000037","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0003674","CHEMONTID:0000097","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000253","intermediateNodes":[...
null
null
InChI=1S/C46H77N13O20S/c1-22(2)36(59-43(76)29(17-20-80-3)52-37(70)23(48)9-13-31(60)61)44(77)57-28(12-16-34(66)67)41(74)54-25(8-6-19-51-46(49)50)39(72)53-24(7-4-5-18-47)38(71)55-26(10-14-32(62)63)40(73)56-27(11-15-33(64)65)42(75)58-30(45(78)79)21-35(68)69/h22-30,36H,4-21,47-48H2,1-3H3,(H,52,70)(H,53,72)(H,54,74)(H,55,71...
AKOISUXDVCOSFX-ZHJDRWMASA-N
CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C46H77N13O20S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]hexanamido]-4-carboxybutanamido]-4-carboxybutanamido]butanedioic acid
null
null
null
InChI=1S/C20H23F6N7O5/c1-5-35-16(15(20(24,25)26)29-38-11-19(21,22)23)27-28-17(36-6-2)37-10-13-12(3)8-7-9-14(13)33-18(34)32(4)30-31-33/h7-9H,5-6,10-11H2,1-4H3
AKOLTKWNOIGDFC-UHFFFAOYSA-N
CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OCC)C(=NOCC(F)(F)F)C(F)(F)F
C20H23F6N7O5
null
null
1-[2-({ethoxy[({1-ethoxy-3,3,3-trifluoro-2-[(2,2,2-trifluoroethoxy)imino]propylidene}amino)imino]methoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C56H87N17O12/c1-32(2)26-42(51(80)69-41(55(84)85)16-11-25-64-56(61)62)71-48(77)39(15-8-10-24-58)67-52(81)43(27-34-12-5-4-6-13-34)73-53(82)44(28-35-17-19-37(74)20-18-35)72-49(78)38(14-7-9-23-57)66-50(79)40(21-22-46(60)75)68-54(83)45(70-47(76)33(3)59)29-36-30-63-31-65-36/h4-6,12-13,17-20,30-33,38-45,74H,7-11,14-1...
AKONPWJIQPQYNO-IWNAXEIGSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C56H87N17O12
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]hexanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C65H43N/c1-6-20-44(21-7-1)49-40-50(45-22-8-2-9-23-45)42-51(41-49)47-36-34-46(35-37-47)48-38-39-60-58(43-48)62-63-61(55-30-16-17-31-56(55)64(62)66(60)54-28-14-5-15-29-54)57-32-18-19-33-59(57)65(63,52-24-10-3-11-25-52)53-26-12-4-13-27-53/h1-43H
AKOPMQXXOCLHGN-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=C(C=C2C2=C1C1=CC=CC=C1C1=C2C(C2=CC=CC=C12)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1
C65H43N
null
null
9,24,24-triphenyl-5-(4-{5-phenyl-[1,1'-biphenyl]-3-yl}phenyl)-9-azahexacyclo[15.7.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁸,²³]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
null
null
null
InChI=1S/C10H15.2C4H4S4.Nb/c1-6-7(2)9(4)10(5)8(6)3;2*5-3-4(6)8-2-1-7-3;/h1-5H3;2*1-2H2;/q-1;2*-2;+6
AKORCMQACVNHMI-UHFFFAOYSA-N
C[C]12=[C]3(C)[C-]4(C)[C]5(C)=[C]1(C)[Nb+6]2345123[S-]C4=C(SCCS4)[S-]1.C1(=C(SCCS1)[S-]2)[S-]3
C18H23NbS8
C[C]12=[C]3(C)[C-]4(C)[C]5(C)=[C]1(C)[Nb+6]2345123[S-]C4=C(SCCS4)[S-]1.C1(=C(SCCS1)[S-]2)[S-]3
null
null
null
null
null
InChI=1S/C18H16O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-6,10,19H,7-9H2,1H3/t18-/m0/s1
AKOYRJBQGLIWBW-SFHVURJKSA-N
C[C@]12CCC3=C4C=CC(O)=CC4=CC=C3C1=CCC2=O
C18H16O2
CC12CCC3=C4C=CC(O)=CC4=CC=C3C1=CCC2=O
(13S)-3-hydroxy-13-methyl-12,16-dihydro-11H-cyclopenta[a]phenanthren-17-one
(11aS)-7-hydroxy-11a-methyl-1H,2H,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
{"alternativeParents":["CHEMONTID:0002985","CHEMONTID:0003558","CHEMONTID:0002984","CHEMONTID:0003007","CHEMONTID:0002441","CHEMONTID:0000048","CHEMONTID:0004646","CHEMONTID:0000118","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001194","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C15H11N3O2/c1-20-12-7-6-9-4-2-3-5-10(9)13(12)14-11(8-16)15(19)18-17-14/h2-7,11H,1H3,(H,18,19)
AKPAGWOQWAZUDV-UHFFFAOYSA-N
COC1=C(C2=NNC(=O)C2C#N)C2=C(C=CC=C2)C=C1
C15H11N3O2
COC1=C(C2=CC=CC=C2C=C1)C3=NNC(=O)C3C#N
3-(2-methoxynaphthalen-1-yl)-5-oxo-1,4-dihydropyrazole-4-carbonitrile
3-(2-methoxynaphthalen-1-yl)-5-oxo-4,5-dihydro-1H-pyrazole-4-carbonitrile
{"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000205","CHEMONTID:0000362","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C22H29ClN2O3/c1-22(2,3)28-21(27)25-10-6-16(7-11-25)5-4-9-24-12-8-17-13-18(15-26)19(23)14-20(17)24/h8,12-16H,4-7,9-11H2,1-3H3
AKPBCQSXHMJSBG-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CCCN2C=CC3=CC(C=O)=C(Cl)C=C23)CC1
C22H29ClN2O3
CC(C)(C)OC(=O)N1CCC(CC1)CCCN2C=CC3=CC(=C(C=C32)Cl)C=O
tert-butyl 4-[3-(6-chloro-5-formylindol-1-yl)propyl]piperidine-1-carboxylate
tert-butyl 4-[3-(6-chloro-5-formyl-1H-indol-1-yl)propyl]piperidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0002497","CHEMONTID:0003213","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"us":2}
null
InChI=1S/C22H25FN4O2S/c1-22(2,21(28)25-18(13-24)15-9-5-4-6-10-15)27-14-19(30(3)29)20(26-27)16-11-7-8-12-17(16)23/h4-5,7-8,11-12,14-15,18H,6,9-10H2,1-3H3,(H,25,28)
AKPCWILGGOCIEH-UHFFFAOYSA-N
C[S](=O)C1=CN(N=C1C1=C(F)C=CC=C1)C(C)(C)C(=O)NC(C#N)C1CCC=CC1
C22H25FN4O2S
null
null
N-[cyano(cyclohex-3-en-1-yl)methyl]-2-[3-(2-fluorophenyl)-4-methanesulfinyl-1H-pyrazol-1-yl]-2-methylpropanamide
null
null
null
InChI=1S/C19H27N3O2/c1-5-6-7-10-22-14(2)20-19(18(22)23)12-15-8-9-16(24-4)11-17(15)21(3)13-19/h8-9,11H,5-7,10,12-13H2,1-4H3
AKPHRUCZZDZLKP-UHFFFAOYSA-N
CCCCCN1C(C)=NC2(CN(C)C3=CC(OC)=CC=C3C2)C1=O
C19H27N3O2
null
null
7'-methoxy-1',2-dimethyl-1-pentyl-1,2',4',5-tetrahydro-1'H-spiro[imidazole-4,3'-quinolin]-5-one
null
null
null
InChI=1S/C26H28N6O3/c1-17(2)35-24-6-4-21(15-28-24)29-26(33)25-22-12-19(3-5-23(22)30-31-25)20-11-18(13-27-14-20)16-32-7-9-34-10-8-32/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,29,33)(H,30,31)
AKPIUFHPHXGNHL-UHFFFAOYSA-N
CC(C)OC1=NC=C(NC(=O)C2=NNC3=CC=C(C=C23)C2=CN=CC(CN3CCOCC3)=C2)C=C1
C26H28N6O3
CC(C)OC1=NC=C(C=C1)NC(=O)C2=NNC3=C2C=C(C=C3)C4=CC(=CN=C4)CN5CCOCC5
5-[5-(morpholin-4-ylmethyl)pyridin-3-yl]-N-(6-propan-2-yloxypyridin-3-yl)-1H-indazole-3-carboxamide
5-{5-[(morpholin-4-yl)methyl]pyridin-3-yl}-N-[6-(propan-2-yloxy)pyridin-3-yl]-1H-indazole-3-carboxamide
null
{"wo":1,"us":1}
null
InChI=1S/C20H17F2N5S/c1-12-11-27(25-16(12)17-15(22)9-14(21)10-23-17)20(2,3)19-24-18(26-28-19)13-7-5-4-6-8-13/h4-11H,1-3H3
AKPIVFDWGMJXML-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(F)C=C(F)C=N1)C(C)(C)C1=NC(=NS1)C1=CC=CC=C1
C20H17F2N5S
null
null
3,5-difluoro-2-{4-methyl-1-[2-(3-phenyl-1,2,4-thiadiazol-5-yl)propan-2-yl]-1H-pyrazol-3-yl}pyridine
null
null
null
InChI=1S/C22H39N3O3/c1-4-5-8-17(20(23)26)18(13-15(2)3)21(27)24-19-9-6-7-12-25(22(19)28)14-16-10-11-16/h15-19H,4-14H2,1-3H3,(H2,23,26)(H,24,27)/t17-,18+,19-/m0/s1
AKPJCLOMWPCDCI-OTWHNJEPSA-N
CCCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(C1=O)CC2CC2)C(=O)N
C22H39N3O3
CCCCC(C(CC(C)C)C(=O)NC1CCCCN(C1=O)CC2CC2)C(=O)N
(2S,3R)-2-butyl-N'-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide
(2S,3R)-2-butyl-N'-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide
{"alternativeParents":["CHEMONTID:0000163","CHEMONTID:0000307","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001189","intermediateNodes":["CHEMONTID:0000347",...
{"ca":1,"jp":1,"us":9}
null
InChI=1S/C20H20BrClN2O2/c1-3-8-26-20(25)10-17(14-4-6-16(22)7-5-14)18(11-23)15-9-19(21)13(2)24-12-15/h4-7,9,12,17-18H,3,8,10H2,1-2H3/t17-,18+/m1/s1
AKPLFXANKXDZTE-ZVOYONDMSA-N
CCCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(C)C(Br)=C1)C1=CC=C(Cl)C=C1
C20H20BrClN2O2
null
null
propyl (3S,4R)-4-(5-bromo-6-methylpyridin-3-yl)-3-(4-chlorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C18H14N4O4S3/c23-12-3-6-16(24)14(9-12)15-10-28-18(21-15)20-11-1-4-13(5-2-11)29(25,26)22-17-19-7-8-27-17/h1-10,23-24H,(H,19,22)(H,20,21)
AKPOATPLAYRUOL-UHFFFAOYSA-N
OC1=CC(C2=CSC(NC3=CC=C(C=C3)[S](=O)(=O)NC3=NC=CS3)=N2)=C(O)C=C1
C18H14N4O4S3
null
null
4-{[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C21H17ClN8O2/c1-3-13-5-4-6-18(30-21(31)29(2)27-28-30)15(13)12-32-19-11-24-17(9-16(19)22)20-14(10-23)7-8-25-26-20/h4-9,11H,3,12H2,1-2H3
AKPQCKMMQJZBSH-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CN=C(C=C1Cl)C1=C(C=CN=N1)C#N
C21H17ClN8O2
null
null
3-(4-chloro-5-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}pyridin-2-yl)pyridazine-4-carbonitrile
null
null
null
InChI=1S/C20H16F3NO6S/c1-10-4-5-11(17-14(22)7-12(21)8-15(17)23)6-13(10)20(24(27)28)16(25)9-31(29,30)19(2,3)18(20)26/h4-8H,9H2,1-3H3
AKPRIJLVOYLHRF-UHFFFAOYSA-N
CC1=CC=C(C=C1C1(C(=O)C[S](=O)(=O)C(C)(C)C1=O)[N](=O)=O)C1=C(F)C=C(F)C=C1F
C20H16F3NO6S
null
null
2,2-dimethyl-4-nitro-4-{2',4',6'-trifluoro-4-methyl-[1,1'-biphenyl]-3-yl}-1λ⁶-thiane-1,1,3,5-tetrone
null
null
null
InChI=1S/C25H21F6N5O2S/c1-3-6-14-7-5-10-32-22(14)15-11-17(25(29,30)31)21(12-18(15)26)39-13-16-19(36-24(37)35(2)33-34-36)8-4-9-20(16)38-23(27)28/h4-5,7-12,23H,3,6,13H2,1-2H3
AKPXVNJGLHBVPH-UHFFFAOYSA-N
CCCC1=C(N=CC=C1)C1=CC(=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C25H21F6N5O2S
null
null
1-[3-(difluoromethoxy)-2-({[5-fluoro-4-(3-propylpyridin-2-yl)-2-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H23N3O6/c1-15(17-10-6-3-7-11-17)26-22(31)18-14-27(13-16-8-4-2-5-9-16)24(33)20(21(18)30)23(32)25-12-19(28)29/h2-11,14-15,30H,12-13H2,1H3,(H,25,32)(H,26,31)(H,28,29)/t15-/m1/s1
AKPZGVPREUJUGF-OAHLLOKOSA-N
C[C@@H](NC(=O)C1=CN(CC2=CC=CC=C2)C(=O)C(C(=O)NCC(O)=O)=C1O)C1=CC=CC=C1
C24H23N3O6
CC(NC(=O)C1=CN(CC2=CC=CC=C2)C(=O)C(C(=O)NCC(O)=O)=C1O)C1=CC=CC=C1
2-[[1-benzyl-4-hydroxy-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid
2-[(1-benzyl-4-hydroxy-2-oxo-5-{[(1R)-1-phenylethyl]carbamoyl}-1,2-dihydropyridin-3-yl)formamido]acetic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060","CHEMONTID:0001189"],"alternativeParents":["CHEMONTID:0002253","CHEMONTID:0001160","CHEMONTID:0000367","CHEMONTID:0004151","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0001...
{"jp":1,"us":1}
null
InChI=1S/C19H17F5N2O3/c20-11-9-25-18(26-10-11)29-17-13(21)5-4-12-14(27)8-15(16(12)17)28-7-3-1-2-6-19(22,23)24/h4-5,9-10,15H,1-3,6-8H2
AKQHABSIOAWHPE-UHFFFAOYSA-N
FC1=CN=C(OC2=C3C(CC(=O)C3=CC=C2F)OCCCCCC(F)(F)F)N=C1
C19H17F5N2O3
null
null
5-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-3-[(6,6,6-trifluorohexyl)oxy]-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C17H12F5N5O6S/c1-34(31,32)11-4-9(13-23-5-10(18)6-24-13)7-26(29)14(11)25-3-2-12(27(30)16(25)28)33-8-17(21,22)15(19)20/h2-7,15H,8H2,1H3
AKQJWADHGGJFIX-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N2C=CC(OCC(F)(F)C(F)F)=[N](=O)C2=O)[N](=O)=CC(=C1)C1=NC=C(F)C=N1
C17H12F5N5O6S
null
null
3-[5-(5-fluoropyrimidin-2-yl)-3-methanesulfonyl-1-oxo-1λ⁵-pyridin-2-yl]-6-(2,2,3,3-tetrafluoropropoxy)-2,3-dihydro-1λ⁵-pyrimidine-1,2-dione
null
null
null
InChI=1S/C16H19ClF5NOS2/c1-3-11(10-5-6-13(18)12(17)9-10)16(22,14(25)23-4-2)26(24)8-7-15(19,20)21/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,23,25)
AKQMRFRTHRCIAX-UHFFFAOYSA-N
CCNC(=S)C(F)(C(CC)C1=CC(Cl)=C(F)C=C1)[S](=O)CCC(F)(F)F
C16H19ClF5NOS2
CCNC(=S)C(F)(C(CC)C1=CC(Cl)=C(F)C=C1)S(=O)CCC(F)(F)F
null
3-(3-chloro-4-fluorophenyl)-N-ethyl-2-fluoro-2-(3,3,3-trifluoropropanesulfinyl)pentanethioamide
null
null
null
InChI=1S/C22H28N2O2/c1-4-22-9-5-6-14-18(23(2)3)11-16-15-10-13(25)7-8-17(15)24(19(26)12-22)21(16)20(14)22/h7-8,10,14,18,20,25H,4-6,9,11-12H2,1-3H3
AKQPVCITTRRGAN-UHFFFAOYSA-N
CCC12CCCC3C(CC4=C(C13)N(C1=CC=C(O)C=C41)C(=O)C2)N(C)C
C22H28N2O2
null
null
10-(dimethylamino)-15-ethyl-5-hydroxy-1-azapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-one
null
null
null
InChI=1S/C33H35F3N10O4/c1-32(2,3)31-42-30(50-44-31)29(48)38-17-20-8-7-19(16-22(20)33(34,35)36)21-9-10-37-27-25(21)40-28(41-27)26-23(18-45(4)43-26)39-24(47)6-5-11-46-12-14-49-15-13-46/h5-10,16,18H,11-15,17H2,1-4H3,(H,38,48)(H,39,47)(H,37,40,41)/b6-5+
AKQUJDCHYXLHFB-AATRIKPKSA-N
CC(C)(C)C1=NOC(=N1)C(=O)NCC2=C(C=C(C=C2)C3=C4C(=NC=C3)N=C(N4)C5=NN(C=C5NC(=O)/C=C/CN6CCOCC6)C)C(F)(F)F
C33H35F3N10O4
CC(C)(C)C1=NOC(=N1)C(=O)NCC2=C(C=C(C=C2)C3=C4C(=NC=C3)N=C(N4)C5=NN(C=C5NC(=O)C=CCN6CCOCC6)C)C(F)(F)F
3-tert-butyl-N-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
3-tert-butyl-N-{[4-(2-{1-methyl-4-[(2E)-4-(morpholin-4-yl)but-2-enamido]-1H-pyrazol-3-yl}-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide
null
null
null
InChI=1S/C18H23NO7S/c1-7-25-15-10(2)11(8-9-12(15)27(6,23)24)14(20)13-16(21)18(3,4)26-19(5)17(13)22/h8-9,21H,7H2,1-6H3
AKQVAGBVJLLQCT-UHFFFAOYSA-N
CCOC1=C(C=CC(C(=O)C2=C(O)C(C)(C)ON(C)C2=O)=C1C)[S](C)(=O)=O
C18H23NO7S
null
null
4-(3-ethoxy-4-methanesulfonyl-2-methylbenzoyl)-5-hydroxy-2,6,6-trimethyl-3,6-dihydro-2H-1,2-oxazin-3-one
null
null
null
InChI=1S/C92H164N32O22S3/c1-10-20-55-42-49(2)41-50(3)43-69(142-8)72-70(143-9)45-52(5)92(140,146-72)73(127)81(135)124-38-12-11-28-65(124)83(138)145-71(51(4)44-54-29-30-66(125)68(46-54)141-7)53(6)67(126)47-63(55)121-122-91(139)144-39-40-148-149-123-62(27-19-37-113-90(105)106)80(134)119-60(25-17-35-111-88(101)102)78(132)1...
AKQWTMXHYLWNRK-QHSJGYCTSA-N
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=NNC(=O)OCCSSN[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(O)=O)[C@H](CC=C)\C=C(C)\C[C@H...
C92H164N32O22S3
null
null
(2R)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-({[2-({N'-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop...
null
null
null
InChI=1S/C20H15F2N7O3S/c1-11-17(32-18(21)22)7-6-14(24-11)15-10-33-19(25-15)31-9-13-12(8-23)4-3-5-16(13)29-20(30)28(2)26-27-29/h3-7,10,18H,9H2,1-2H3
AKQXOUGLRFWQHK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CC=C(OC(F)F)C(C)=N2)C(=CC=C1)C#N
C20H15F2N7O3S
null
null
2-[({4-[5-(difluoromethoxy)-6-methylpyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C25H28ClN5O4S/c1-4-35-23(32)11-10-22-28-29-30-31(22)14-15-12-18(17-6-5-7-21(33-2)24(17)34-3)19-13-16(26)8-9-20(19)27-25(15)36/h5-9,13,15,18H,4,10-12,14H2,1-3H3,(H,27,36)
AKQZBFWARNBJCF-UHFFFAOYSA-N
CCOC(=O)CCC1=NN=NN1CC1CC(C2=CC(Cl)=CC=C2NC1=S)C1=C(OC)C(OC)=CC=C1
C25H28ClN5O4S
CCOC(=O)CCC1=NN=NN1CC2CC(C3=C(C=CC(=C3)Cl)NC2=S)C4=C(C(=CC=C4)OC)OC
ethyl 3-[1-[[7-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]methyl]tetrazol-5-yl]propanoate
ethyl 3-(1-{[7-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]methyl}-1H-1,2,3,4-tetrazol-5-yl)propanoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000069","CHEMONTID:0000324","CHEMONTID:0001030","CHEMONTID:0000166","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:000...
{"ep":1,"us":1}
null
InChI=1S/C19H17F2N5/c1-2-3-17-24-19(15-6-4-13(11-22)5-7-15)25-26(17)12-14-8-9-23-16(10-14)18(20)21/h4-10,18H,2-3,12H2,1H3
AKQZEDGVSXBHOJ-UHFFFAOYSA-N
CCCC1=NC(=NN1CC1=CC=NC(=C1)C(F)F)C1=CC=C(C=C1)C#N
C19H17F2N5
null
null
4-(1-{[2-(difluoromethyl)pyridin-4-yl]methyl}-5-propyl-1H-1,2,4-triazol-3-yl)benzonitrile
null
null
null
InChI=1S/C29H36N6O/c1-4-7-14-26-25(29(36)35(19-8-5-2)27(30-26)11-6-3)20-21-15-17-22(18-16-21)23-12-9-10-13-24(23)28-31-33-34-32-28/h9-10,12-13,15-18H,4-8,11,14,19-20H2,1-3H3,(H,31,32,33,34)
AKRAFEJGSXLSSM-UHFFFAOYSA-N
CCCCN1C(CCC)=NC(CCCC)=C(CC2=CC=C(C=C2)C2=C(C=CC=C2)C2=NN=NN2)C1=O
C29H36N6O
CCCCC1=C(C(=O)N(C(=N1)CCC)CCCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4
3,6-dibutyl-2-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
3,6-dibutyl-2-propyl-5-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydropyrimidin-4-one
null
{"ep":1,"fi":1}
null
InChI=1S/C36H26N4OSi/c1-42(2)32-21-28(25-15-13-24(23-37)14-16-25)17-19-30(32)41-31-20-18-29(22-33(31)42)36-39-34(26-9-5-3-6-10-26)38-35(40-36)27-11-7-4-8-12-27/h3-22H,1-2H3
AKRGZULOLGICHI-UHFFFAOYSA-N
C[Si]1(C)C2=CC(=CC=C2OC2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C#N
C36H26N4OSi
null
null
4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethyl-2-oxa-9-silatricyclo[8.4.0.0³,⁸]tetradeca-1(14),3,5,7,10,12-hexaen-6-yl]benzonitrile
null
null
null
InChI=1S/C30H25N3O6/c1-3-39-30(37)22-12-5-4-8-20(22)17-33-24-15-23(18-9-6-11-21(14-18)38-2)32-28(35)26(24)25(27(34)29(33)36)19-10-7-13-31-16-19/h4-16,34H,3,17H2,1-2H3,(H,32,35)
AKRLKUVJJQRTIE-UHFFFAOYSA-N
CCOC(=O)C1=C(CN2C(=O)C(O)=C(C3=CN=CC=C3)C3=C2C=C(NC3=O)C2=CC(OC)=CC=C2)C=CC=C1
C30H25N3O6
null
null
ethyl 2-{[3-hydroxy-7-(3-methoxyphenyl)-2,5-dioxo-4-(pyridin-3-yl)-1,2,5,6-tetrahydro-1,6-naphthyridin-1-yl]methyl}benzoate
null
null
null
InChI=1S/C31H34N2O3/c1-6-32(7-2)22-18-19-26(28(20-22)35-9-4)31(25-16-12-10-14-23(25)30(34)36-31)29-21(5)33(8-3)27-17-13-11-15-24(27)29/h10-20H,6-9H2,1-5H3
AKRLRQSMONHOTE-UHFFFAOYSA-N
CCOC1=C(C=CC(=C1)N(CC)CC)C1(OC(=O)C2=CC=CC=C12)C1=C(C)N(CC)C2=CC=CC=C12
C31H34N2O3
CCN1C(=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C(C=C(C=C5)N(CC)CC)OCC)C
3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-1,3-dihydro-2-benzofuran-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001873","CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0004670","CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000050","CHEMONTID:0000347","CHEMONTID:000...
{"in":1,"jp":334,"wo":1,"ep":22,"gb":7,"ca":5,"us":25}
null
InChI=1S/C7H10N2O2.ClH/c1-4-7(11)6(8)5(3-10)2-9-4;/h2,10-11H,3H2,1H3,(H2,8,9);1H
AKRMEYLVDOBDIB-UHFFFAOYSA-N
Cl.CC1=NC=C(CO)C(N)=C1O
C7H11ClN2O2
Cc1ncc(CO)c(N)c1O.Cl
4-amino-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
4-amino-5-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride
{"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0004151","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000286","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0000283","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C14H20O/c1-11(2)15-12-6-9-13-7-4-3-5-8-14(12,13)10-13/h3-5,8,11-12H,6-7,9-10H2,1-2H3/t12-,13+,14+/m1/s1
AKRNEMHARZZCCI-AFICHUSHSA-N
CC(C)O[C@@H]1CC[C@@]23C[C@@]12C=CC=CC3
C14H20O
CC(C)OC1CCC23CC12C=CC=CC3
null
(1S,7R,10R)-10-(propan-2-yloxy)tricyclo[5.3.1.0¹,⁷]undeca-2,4-diene
null
null
null
InChI=1S/C24H21ClFN5/c1-15-22(14-31(3)30-15)24(29-2)11-20(16-4-7-19(25)8-5-16)21(13-28)17-6-9-23(26)18(10-17)12-27/h4-10,14,20-21H,11H2,1-3H3
AKROCKCIRGYZRK-UHFFFAOYSA-N
CN=C(CC(C(C#N)C1=CC(C#N)=C(F)C=C1)C1=CC=C(Cl)C=C1)C1=CN(C)N=C1C
C24H21ClFN5
null
null
5-[2-(4-chlorophenyl)-1-cyano-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(methylimino)butyl]-2-fluorobenzonitrile
null
null
null
InChI=1S/C19H12ClF7N2O3/c20-13-4-9(7-29-17(13)32-18(23)24)12(6-28)11(5-15(30)31-8-19(25,26)27)10-2-1-3-14(21)16(10)22/h1-4,7,11-12,18H,5,8H2/t11-,12-/m1/s1
AKRQPOGMFXLLHM-VXGBXAGGSA-N
FC(F)OC1=NC=C(C=C1Cl)[C@@H](C#N)[C@H](CC(=O)OCC(F)(F)F)C1=C(F)C(F)=CC=C1
C19H12ClF7N2O3
null
null
2,2,2-trifluoroethyl (3S,4S)-4-[5-chloro-6-(difluoromethoxy)pyridin-3-yl]-4-cyano-3-(2,3-difluorophenyl)butanoate
null
null
null
InChI=1S/C26H22FN3O2S/c1-18-13-20(17-30-26(18)27)24(16-29)23(22-10-6-5-7-19(22)15-28)14-25(31)32-11-12-33-21-8-3-2-4-9-21/h2-10,13,17,23-24H,11-12,14H2,1H3/t23-,24-/m0/s1
AKRSTODXPUBPQU-ZEQRLZLVSA-N
CC1=CC(=CN=C1F)[C@H](C#N)[C@@H](CC(=O)OCCSC1=CC=CC=C1)C1=C(C=CC=C1)C#N
C26H22FN3O2S
null
null
2-(phenylsulfanyl)ethyl (3R,4R)-4-cyano-3-(2-cyanophenyl)-4-(6-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C16H14N2O2S/c17-9-13-12-7-6-11(8-14(12)21-15(13)18)20-16(19)10-4-2-1-3-5-10/h1-5,11H,6-8,18H2
AKRYYHCQYBIDHI-UHFFFAOYSA-N
C1CC2=C(CC1OC(=O)C3=CC=CC=C3)SC(=C2C#N)N
C16H14N2O2S
C1CC2=C(CC1OC(=O)C3=CC=CC=C3)SC(=C2C#N)N
(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl) benzoate
2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl benzoate
{"alternativeParents":["CHEMONTID:0004005","CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C14H20N2O2/c1-16-9-5-8-12(10-16)15-14(18)13(17)11-6-3-2-4-7-11/h2-4,6-7,12-13,17H,5,8-10H2,1H3,(H,15,18)/t12-,13-/m1/s1
AKSBPRBKKFAPHF-CHWSQXEVSA-N
CN1CCC[C@H](C1)NC(=O)[C@@H](C2=CC=CC=C2)O
C14H20N2O2
CN1CCCC(C1)NC(=O)C(C2=CC=CC=C2)O
(2R)-2-hydroxy-N-[(3R)-1-methylpiperidin-3-yl]-2-phenylacetamide
(2R)-2-hydroxy-N-[(3R)-1-methylpiperidin-3-yl]-2-phenylacetamide
null
{"wo":1}
null
InChI=1S/C14H15ClN4O/c1-18(2)19(10-11-5-7-17-13(15)8-11)14(20)12-4-3-6-16-9-12/h3-9H,10H2,1-2H3
AKSCOCDPERPGQQ-UHFFFAOYSA-N
CN(C)N(CC1=CC=NC(Cl)=C1)C(=O)C1=CN=CC=C1
C14H15ClN4O
null
null
N-[(2-chloropyridin-4-yl)methyl]-N',N'-dimethylpyridine-3-carbohydrazide
null
null
null
InChI=1S/C20H20N2O3/c1-2-25-17-11-15(14-4-5-18-21-8-9-22(18)13-14)10-16(12-17)20(19(23)24)6-3-7-20/h4-5,8-13H,2-3,6-7H2,1H3,(H,23,24)
AKSJAWGODKVJBE-UHFFFAOYSA-N
CCOC1=CC(=CC(=C1)C1=CN2C=CN=C2C=C1)C1(CCC1)C(O)=O
C20H20N2O3
null
null
1-(3-ethoxy-5-{imidazo[1,2-a]pyridin-6-yl}phenyl)cyclobutane-1-carboxylic acid
null
null
null
InChI=1S/C16H17N3O2S/c20-15(18-7-6-11-4-2-1-3-5-11)14-12(8-19-16(14)21)13-9-17-10-22-13/h1-5,9-10,12,14H,6-8H2,(H,18,20)(H,19,21)
AKSJHBYEMKHQTB-UHFFFAOYSA-N
O=C(NCCC1=CC=CC=C1)C1C(CNC1=O)C1=CN=CS1
C16H17N3O2S
null
null
2-oxo-N-(2-phenylethyl)-4-(1,3-thiazol-5-yl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C19H26N2O2S/c1-2-13-21(14-9-11-15(22)12-10-14)19-20-18(23)16-7-5-3-4-6-8-17(16)24-19/h9-12,16-17,22H,2-8,13H2,1H3/t16-,17-/m0/s1
AKSSBMXCIGWWBT-RXQGYGPJSA-N
[H][C@]12CCCCCC[C@]1([H])C(=O)N=C(S2)N(CCC)C1=CC=C(O)C=C1
C19H26N2O2S
null
null
(4aR,10aS)-2-[(4-hydroxyphenyl)(propyl)amino]-4H,4aH,5H,6H,7H,8H,9H,10H,10aH-cycloocta[e][1,3]thiazin-4-one
null
null
null
InChI=1S/C9H8BrF6NO2S/c10-7(20(18,19)2-1-8(11,12)13)5-3-6(17-4-5)9(14,15)16/h3-4,7,17H,1-2H2
AKSWQUDHLUZYKU-UHFFFAOYSA-N
FC(F)(F)CC[S](=O)(=O)C(Br)C1=CNC(=C1)C(F)(F)F
C9H8BrF6NO2S
FC(F)(F)CCS(=O)(=O)C(Br)C1=CNC(=C1)C(F)(F)F
null
4-[bromo(3,3,3-trifluoropropanesulfonyl)methyl]-2-(trifluoromethyl)-1H-pyrrole
null
null
null
InChI=1S/C27H27ClN4O5/c1-19(30-29-17-21-8-5-6-11-25(21)32(18-34-2)27(33)35-3)26(31-36-4)20-12-14-23(15-13-20)37-24-10-7-9-22(28)16-24/h5-17H,18H2,1-4H3/b29-17+,30-19+,31-26-
AKSWTOKKHGKUPA-REIBDHAFSA-N
COCN(C(=O)OC)C1=C(\C=N\N=C(/C)\C(=N\OC)\C2=CC=C(OC3=CC(Cl)=CC=C3)C=C2)C=CC=C1
C27H27ClN4O5
null
null
methyl N-{2-[(1E)-[(E)-2-[(1E)-1-[4-(3-chlorophenoxy)phenyl]-1-(methoxyimino)propan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}-N-(methoxymethyl)carbamate
null
null
null
InChI=1S/C17H18F3N3O4/c1-9-15(10(2)22(21-9)14-5-3-4-6-26-14)11-7-12(18)16(23(24)25)13(8-11)27-17(19)20/h7-8,14,17H,3-6H2,1-2H3
AKSXCVAJUFXBQK-UHFFFAOYSA-N
CC1=NN(C2CCCCO2)C(C)=C1C1=CC(OC(F)F)=C(C(F)=C1)[N](=O)=O
C17H18F3N3O4
CC1=NN(C2CCCCO2)C(C)=C1C1=CC(OC(F)F)=C(C(F)=C1)N(=O)=O
null
4-[3-(difluoromethoxy)-5-fluoro-4-nitrophenyl]-3,5-dimethyl-1-(oxan-2-yl)-1H-pyrazole
null
null
null
InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-11-2-1-7(3-8(11)23)12-4-9(24)15-13(31-12)5-10(25)16(26)18(15)28/h1-5,14,17,19-23,25-30H,6H2/t14-,17-,19+,20-,21-/m1/s1
AKSZSCPYBJWHMM-IAAKTDFRSA-N
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
C21H20O12
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
5,6,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
5,6,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
null
null
null
InChI=1S/C20H15F5N2O/c1-13-11-26-12-17(18-7-2-3-8-27-18)16(13)10-19(21,22)14-5-4-6-15(9-14)28-20(23,24)25/h2-9,11-12H,10H2,1H3
AKTAJFWHTJYYBY-UHFFFAOYSA-N
CC1=C(CC(F)(F)C2=CC(OC(F)(F)F)=CC=C2)C(=CN=C1)C1=CC=CC=N1
C20H15F5N2O
null
null
4'-{2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl}-5'-methyl-2,3'-bipyridine
null
null
null
InChI=1S/C19H17Cl2FO4/c1-4-26-11-5-6-16(20)12(7-11)14-8-13(17(21)9-18(14)22)15(10-24-2)19(23)25-3/h5-10H,4H2,1-3H3/b15-10+
AKTCOWMJCZWCCU-XNTDXEJSSA-N
CCOC1=CC=C(Cl)C(=C1)C1=CC(\C(=C/OC)C(=O)OC)=C(Cl)C=C1F
C19H17Cl2FO4
null
null
methyl (2E)-2-{2',4-dichloro-5'-ethoxy-6-fluoro-[1,1'-biphenyl]-3-yl}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C52H81N15O20S/c1-23(2)40(49(83)64-32(52(86)87)21-39(73)74)65-43(77)26(5)58-41(75)24(3)57-42(76)25(4)59-46(80)28(13-17-88-6)61-47(81)33-11-8-16-67(33)51(85)31(20-38(71)72)63-48(82)34-12-9-15-66(34)50(84)30(19-36(54)69)60-37(70)22-56-44(78)29(18-35(53)68)62-45(79)27-10-7-14-55-27/h23-34,40,55H,7-22H2,1-6H3,(H2,5...
AKTGYMVQTQEIHM-UEPMQJGWSA-N
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
C52H81N15O20S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-{2-[(2S)-3-carbamoyl-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]acetamido}propanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]propanamido]propanamido]propanamido]-...
null
null
null
InChI=1S/C17H14F3N3O5/c1-3-8-22-14(24)11-12(13(21-22)27-2)28-16(26)23(15(11)25)10-6-4-9(5-7-10)17(18,19)20/h4-7H,3,8H2,1-2H3
AKTIACADMBEEAM-UHFFFAOYSA-N
CCCN1N=C(OC)C2=C(C1=O)C(=O)N(C(=O)O2)C1=CC=C(C=C1)C(F)(F)F
C17H14F3N3O5
null
null
8-methoxy-6-propyl-3-[4-(trifluoromethyl)phenyl]-2H,3H,4H,5H,6H-pyridazino[4,5-e][1,3]oxazine-2,4,5-trione
null
null
null
InChI=1S/C18H19BrN2O3S/c19-12-5-2-6-14-24-18-10-9-17-16(20-18)11-13-21(17)25(22,23)15-7-3-1-4-8-15/h1,3-4,7-11,13H,2,5-6,12,14H2
AKTIGORSSXRBJL-UHFFFAOYSA-N
BrCCCCCOC1=CC=C2N(C=CC2=N1)[S](=O)(=O)C1=CC=CC=C1
C18H19BrN2O3S
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=CC(=N3)OCCCCCBr
1-(benzenesulfonyl)-5-(5-bromopentoxy)pyrrolo[3,2-b]pyridine
1-(benzenesulfonyl)-5-[(5-bromopentyl)oxy]-1H-pyrrolo[3,2-b]pyridine
{"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0004233","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"...
null
null
InChI=1S/C24H29BrN2O3/c1-7-18-20(17-12-16(25)11-10-15(17)13-24(18,5)6)21-22(30-19(28)8-2)14(4)26-27(9-3)23(21)29/h10-12H,7-9,13H2,1-6H3
AKTJKDWVYHSTNS-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)CC)=C(C1=O)C1=C(CC)C(C)(C)CC2=CC=C(Br)C=C12
C24H29BrN2O3
null
null
5-(7-bromo-2-ethyl-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C23H27ClO6/c1-29-23(22(28)21(27)20(26)19(12-25)30-23)17-8-9-18(24)16(11-17)10-13-2-4-14(5-3-13)15-6-7-15/h2-5,8-9,11,15,19-22,25-28H,6-7,10,12H2,1H3/t19-,20-,21+,22-,23?/m1/s1/i10D2,15D
AKTLGBRBIMSMQH-VFGXQTRNSA-N
[2H]C([2H])(C1=CC=C(C=C1)C1([2H])CC1)C1=C(Cl)C=CC(=C1)C1(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C23H27ClO6
COC1(C(C(C(C(O1)CO)O)O)O)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)C4CC4
(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
(3R,4S,5S,6R)-2-[4-chloro-3-({4-[(1-²H)cyclopropyl]phenyl}(²H₂)methyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
{"intermediateNodes":["CHEMONTID:0002105"],"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0002542","CHEMONTID:0004472","CHEMONTID:0001099","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0001030","CHEMONTID:0001661","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0000286","CHEMONTID:0001516","CHEMONTID:0004...
{"us":2}
null
InChI=1S/C45H67N11O19/c1-20(2)15-24(46)37(66)49-26(11-13-34(62)63)38(67)52-28(18-35(64)65)44(73)56-14-4-5-31(56)42(71)50-25(10-12-32(47)60)39(68)55-36(21(3)58)43(72)51-27(16-22-6-8-23(59)9-7-22)40(69)54-30(19-57)41(70)53-29(45(74)75)17-33(48)61/h6-9,20-21,24-31,36,57-59H,4-5,10-19,46H2,1-3H3,(H2,47,60)(H2,48,61)(H,49,6...
AKTMGACAWPNEJU-NBIWJCMHSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=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](CO)C(=O)N[C@@H](CC(N)=O)C(O)=O
C45H67N11O19
null
null
(4S)-4-[(2S)-2-amino-4-methylpentanamido]-4-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]carbamoyl}buta...
null
null
null
InChI=1S/C10H12ClNO.ClH/c11-8-10(13)12-7-6-9-4-2-1-3-5-9;/h1-5H,6-8H2,(H,12,13);1H
AKTXALQZRJPNSL-UHFFFAOYSA-N
Cl.ClCC(=O)NCCC1=CC=CC=C1
C10H13Cl2NO
null
null
2-chloro-N-(2-phenylethyl)acetamide hydrochloride
null
null
null
InChI=1S/C18H15P.C5H5.CH2Cl2.2CO.BF4.Mo/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;2-1-3;2*1-2;2-1(3,4)5;/h1-15H;1-5H;1H2;;;;/q;-1;;;;-1;+2/i;;1D2;;;;
AKTXBYMYCPLXSL-LALIUREPSA-N
[B+3]([F-])([F-])([F-])[F-].[P]([Mo++]1234(C#[O])(C#[O])([CH]5=[CH]1[CH-]2[CH]3=[CH]45)[Cl]C(Cl)([2H])[2H])(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:10,16,27,29,34,36,41,43,t:25,32,39,(6.83,1.54,;5.29,1.54,;8.37,1.54,;6.83,,;6.83,3.08,;4.62,9.24,;10.78,9.24,;9.04,6.7,;8.16,5.43,;11.33,10.68,;11.88,12.12,;12.46,6.72,;13....
C26H22BCl2F4MoO2P
null
null
null
null
null
null
InChI=1S/C12H19NO/c1-8-6-5-7-9(2)12(8)13-10(3)11(4)14/h5-7,10-11,13-14H,1-4H3
AKTXXXJMPYZEKK-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C)NC(C)C(C)O
C12H19NO
CC1=C(C(=CC=C1)C)NC(C)C(C)O
3-(2,6-dimethylanilino)butan-2-ol
3-[(2,6-dimethylphenyl)amino]butan-2-ol
{"alternativeParents":["CHEMONTID:0003924","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004209","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004208",...
null
null
InChI=1S/C23H17F6N5O3S2/c1-2-38-21-19(33-20(35)15-6-5-14(9-16(15)30)39(36)23(27,28)29)32-17-7-4-13(11-34(17)21)37-18-8-3-12(10-31-18)22(24,25)26/h3-11H,2,30H2,1H3,(H,33,35)
AKTYZBCNWMSKSM-UHFFFAOYSA-N
CCSC1=C(NC(=O)C2=C(N)C=C(C=C2)[S](=O)C(F)(F)F)N=C2C=CC(OC3=CC=C(C=N3)C(F)(F)F)=CN12
C23H17F6N5O3S2
null
null
2-amino-N-[3-(ethylsulfanyl)-6-{[5-(trifluoromethyl)pyridin-2-yl]oxy}imidazo[1,2-a]pyridin-2-yl]-4-trifluoromethanesulfinylbenzamide
null
null
null
InChI=1S/C55H79N13O17/c1-25(2)17-35(48(77)59-24-42(73)66-44(26(3)4)53(82)65-36(18-30-13-15-32(70)16-14-30)51(80)67-45(27(5)6)55(84)85)64-54(83)46(29(8)69)68-52(81)38(20-40(57)71)62-50(79)39(21-43(74)75)63-49(78)37(61-47(76)28(7)60-41(72)22-56)19-31-23-58-34-12-10-9-11-33(31)34/h9-16,23,25-29,35-39,44-46,58,69-70H,17-22...
AKUCDVICILAFER-DNLRDBTISA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(O)=O
C55H79N13O17
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)propanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]-4-methylpentanamido]acetamido}-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C25H32F2N4O4/c1-15-12-30(3)16(2)14-35-22-11-18(7-8-19(22)24(32)31(4)13-23(15)34-5)28-25(33)29-21-10-17(26)6-9-20(21)27/h6-11,15-16,23H,12-14H2,1-5H3,(H2,28,29,33)/t15-,16-,23+/m0/s1
AKULYVRZEMKLJR-PBPSECFOSA-N
C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C
C25H32F2N4O4
CC1CN(C(COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(CC1OC)C)C)C
1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
1-(2,5-difluorophenyl)-3-[(3S,6S,7S)-7-methoxy-3,4,6,9-tetramethyl-10-oxo-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-13-yl]urea
{"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C44H62N8O20S/c1-73-20-18-28(41(68)50-29(44(71)72)12-17-36(62)63)49-42(69)31-3-2-19-52(31)43(70)30(21-22-4-6-23(53)7-5-22)51-40(67)27(11-16-35(60)61)48-39(66)26(10-15-34(58)59)47-38(65)25(9-14-33(56)57)46-37(64)24(45)8-13-32(54)55/h4-7,24-31,53H,2-3,8-21,45H2,1H3,(H,46,64)(H,47,65)(H,48,66)(H,49,69)(H,50,68)(H,...
AKUMNWREVKZDRF-NLXVKQHPSA-N
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
C44H62N8O20S
CSCCC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]pentanedioic acid
null
{"ep":1,"us":2}
null
InChI=1S/C22H20Cl3N5O2S/c1-4-13-7-6-8-19(30-21(31)29(3)27-28-30)16(13)12-32-26-18(5-2)14-9-10-17(23)20-15(14)11-22(24,25)33-20/h4,6-10H,1,5,11-12H2,2-3H3
AKUNLIVHCLBJEW-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1C=C)N1N=NN(C)C1=O)C1=C2CC(Cl)(Cl)SC2=C(Cl)C=C1
C22H20Cl3N5O2S
null
null
1-{3-ethenyl-2-[({[1-(2,2,7-trichloro-2,3-dihydro-1-benzothiophen-4-yl)propylidene]amino}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16Cl2F6N6O4S/c1-3-7(2)28-16(33)31-6-36-30-15(31)11-13(37(34,35)18(24,25)26)14(27)32(29-11)12-9(19)4-8(5-10(12)20)17(21,22)23/h4-5,7H,3,6,27H2,1-2H3,(H,28,33)
AKUREFQRAGBQBQ-UHFFFAOYSA-N
CCC(C)NC(=O)N1CON=C1C1=NN(C(N)=C1[S](=O)(=O)C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C18H16Cl2F6N6O4S
CCC(C)NC(=O)N1CON=C1C1=NN(C(N)=C1S(=O)(=O)C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
null
3-{5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfonyl-1H-pyrazol-3-yl}-N-(butan-2-yl)-4,5-dihydro-1,2,4-oxadiazole-4-carboxamide
null
null
null
InChI=1S/C14H10Br2N3OS.Mo.2O/c15-10-1-4-12(5-2-10)18-14(21)19-17-8-9-7-11(16)3-6-13(9)20;;;/h1-8,18,20H;;;/q-1;+2;;/p-1
AKUUMIVCARBTPE-UHFFFAOYSA-M
BrC1=CC=C(NC2=N[N]3=CC4=CC(Br)=CC=C4[O-][Mo++]3(=O)(=O)[S-]2)C=C1
C14H9Br2MoN3O3S
null
null
null
null
null
null
InChI=1S/C15H19F2N3O4/c1-8(2)10-6-11(24-18-10)20-13(23-12(21)9-4-5-9)15(16,17)7-19(3)14(20)22/h6,8-9,13H,4-5,7H2,1-3H3
AKUVEDRHIHJEIE-UHFFFAOYSA-N
CC(C)C1=NOC(=C1)N1C(OC(=O)C2CC2)C(F)(F)CN(C)C1=O
C15H19F2N3O4
null
null
5,5-difluoro-1-methyl-2-oxo-3-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1,3-diazinan-4-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C22H23FN6O4S/c1-5-8-32-19-9-18(31-4)14(10-24-19)17-12-34-21(25-17)33-11-15-13(2)6-7-16(23)20(15)29-22(30)28(3)26-27-29/h6-7,9-10,12H,5,8,11H2,1-4H3
AKUVKFOMUJDXHA-UHFFFAOYSA-N
CCCOC1=NC=C(C2=CSC(OCC3=C(N4N=NN(C)C4=O)C(F)=CC=C3C)=N2)C(OC)=C1
C22H23FN6O4S
null
null
1-[6-fluoro-2-({[4-(4-methoxy-6-propoxypyridin-3-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C45H39N5O8/c1-54-34-22-18-32(19-23-34)45(31-16-10-5-11-17-31,33-20-24-35(55-2)25-21-33)56-26-36-38(51)39(58-44(53)30-14-8-4-9-15-30)43(57-36)50-28-48-37-40(46-27-47-41(37)50)49-42(52)29-12-6-3-7-13-29/h3-25,27-28,36,38-39,43,51H,26H2,1-2H3,(H,46,47,49,52)/t36-,38-,39-,43-/m1/s1
AKUWHNVAYXODMA-WGHXVSNRSA-N
COC1=CC=C(C=C1)C(OC[C@H]1O[C@H]([C@H](OC(=O)C2=CC=CC=C2)[C@@H]1O)N1C=NC2=C(NC(=O)C3=CC=CC=C3)N=CN=C12)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
C45H39N5O8
COC1=CC=C(C=C1)C(OCC1OC(C(OC(=O)C2=CC=CC=C2)C1O)N1C=NC2=C(NC(=O)C3=CC=CC=C3)N=CN=C12)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
null
(2R,3R,4R,5R)-2-(6-benzamido-9H-purin-9-yl)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-3-yl benzoate
null
null
null
InChI=1S/C20H25NO5S/c1-14(2)27(25,26)21-13-20(3,24)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-19(22)23/h4-11,14,21,24H,12-13H2,1-3H3,(H,22,23)
AKUWODQDCFXQPN-UHFFFAOYSA-N
CC(C)[S](=O)(=O)NCC(C)(O)C1=CC=C(C=C1)C1=CC=C(CC(O)=O)C=C1
C20H25NO5S
CC(C)S(=O)(=O)NCC(C)(O)C1=CC=C(C=C1)C1=CC=C(CC(O)=O)C=C1
null
2-{4'-[2-hydroxy-1-(propane-2-sulfonamido)propan-2-yl]-[1,1'-biphenyl]-4-yl}acetic acid
null
null
null
InChI=1S/C30H23F3N2O3/c31-30(32,33)25-18-10-17-24-27(25)34(19-21-11-4-1-5-12-21)28(36)29(24,23-15-8-3-9-16-23)26(20-35(37)38)22-13-6-2-7-14-22/h1-18,26H,19-20H2/t26-,29-/m1/s1
AKUYUHHIOLIOKL-GGXMVOPNSA-N
FC(F)(F)C1=C2N(CC3=CC=CC=C3)C(=O)[C@@]([C@H](C[N](=O)=O)C3=CC=CC=C3)(C2=CC=C1)C1=CC=CC=C1
C30H23F3N2O3
null
null
(3R)-1-benzyl-3-[(1R)-2-nitro-1-phenylethyl]-3-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C11H13F3N2O6/c1-4-2-16(9(20)15-7(4)19)8-10(21,11(12,13)14)6(18)5(3-17)22-8/h2,5-6,8,17-18,21H,3H2,1H3,(H,15,19,20)/t5-,6-,8-,10-/m1/s1
AKVBOELCZLISKI-LTNPLRIYSA-N
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)C(F)(F)F)C(=O)NC1=O
C11H13F3N2O6
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(C(F)(F)F)O
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
{"alternativeParents":["CHEMONTID:0002203","CHEMONTID:0001497","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0001670","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001661","CHEMONTID:0002609","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:000415...
null
null
InChI=1S/C21H16Cl2F3N7O2S/c1-11(34)33(31-17(35)18-27-5-6-36-18)19-28-4-3-15(29-19)16-10-20(21(24,25)26,32(2)30-16)12-7-13(22)9-14(23)8-12/h3-9H,10H2,1-2H3,(H,31,35)
AKVCEUOLKBYJFC-UHFFFAOYSA-N
CN1N=C(CC1(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C1=NC(=NC=C1)N(NC(=O)C1=NC=CS1)C(C)=O
C21H16Cl2F3N7O2S
null
null
N-{4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-2-yl}-N'-(1,3-thiazole-2-carbonyl)acetohydrazide
null
null
null
InChI=1S/C14H21N2OS.C5H5.Fe/c1-10(2)14(12-7-5-6-8-12)18-9-13(17)16-15-11(3)4;1-2-4-5-3-1;/h5-8,10,14H,9H2,1-4H3,(H,16,17);1-5H;/q2*-1;+2
AKVFCQHDFZKWRT-UHFFFAOYSA-N
[Fe++]123456789[C-]%10(C(C(C)C)SCC(NN=C(C)C)=O)[CH]1=[CH]2[CH]3=[CH]4%10.[CH]51=[CH]6[CH-]7[CH]8=[CH]91
C19H26FeN2OS
[Fe++]123456789[C-]%10(C(C(C)C)SCC(NN=C(C)C)=O)[CH]1=[CH]2[CH]3=[CH]4%10.[CH]51=[CH]6[CH-]7[CH]8=[CH]91
null
6-[2-methyl-1-({[N'-(propan-2-ylidene)hydrazinecarbonyl]methyl}sulfanyl)propyl]-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C26H24F2N4O/c1-18(22-8-7-20(27)16-23(22)28)31-12-14-32(15-13-31)21-9-11-29-25(17-21)33-24-6-2-4-19-5-3-10-30-26(19)24/h2-11,16-18H,12-15H2,1H3
AKVFKUOQXSNFDZ-UHFFFAOYSA-N
CC(N1CCN(CC1)C1=CC=NC(OC2=CC=CC3=C2N=CC=C3)=C1)C1=C(F)C=C(F)C=C1
C26H24F2N4O
null
null
8-[(4-{4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl}pyridin-2-yl)oxy]quinoline
null
null
null
InChI=1S/C25H27ClN4O4/c1-5-16-13-17(24-14-19(26)21(6-2)34-24)11-12-22(16)33-15-18-20(9-8-10-23(18)32-7-3)30-25(31)29(4)27-28-30/h8-14H,5-7,15H2,1-4H3
AKVGNHNHNRWBHB-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)C1=CC(Cl)=C(CC)O1
C25H27ClN4O4
null
null
1-(2-{[4-(4-chloro-5-ethylfuran-2-yl)-2-ethylphenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H16ClF4N3O3S.C10H11ClN4/c1-14-4-3-9-33-22(14)34(13-18-12-32-25(27)38-18)24(36)21(23(33)35)16-6-2-5-15(10-16)19-11-17(7-8-20(19)28)37-26(29,30)31;1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h2-12H,13H2,1H3;3-5H,6H2,1-2H3/b;14-8+
AKVKGXVHAIKYIO-MEPCBBMMSA-N
CN(CC1=CN=C(Cl)C=C1)C(\C)=N\C#N.CC1=CC=CN2C(=O)[C-](C(=O)[N+](CC3=CN=C(Cl)S3)=C12)C1=CC(=CC=C1)C1=CC(OC(F)(F)F)=CC=C1F
C36H27Cl2F4N7O3S
null
null
(E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide; 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2'-fluoro-5'-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-9-methyl-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C22H31ClO/c1-2-3-4-5-6-7-8-9-10-11-13-18-16-17-19-20(22(18)24)14-12-15-21(19)23/h12,14-17,24H,2-11,13H2,1H3
AKVUMAIRPLWKBJ-UHFFFAOYSA-N
CCCCCCCCCCCCC1=C(C2=C(C=C1)C(=CC=C2)Cl)O
C22H31ClO
CCCCCCCCCCCCC1=C(C2=C(C=C1)C(=CC=C2)Cl)O
5-chloro-2-dodecylnaphthalen-1-ol
5-chloro-2-dodecylnaphthalen-1-ol
{"alternativeParents":["CHEMONTID:0004794","CHEMONTID:0004647","CHEMONTID:0001030","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002441","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0002441",...
{"ep":1,"gb":1,"se":1,"us":3}
null