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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
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H17Cl2NO2S/c1-2-24-18(23)21-16(12-8-10-14(19)11-9-12)15(20)17(22)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,23)/t15-,16-/m0/s1
AQCOXGZGAPRWHS-HOTGVXAUSA-N
CCSC(=O)N[C@H]([C@H](Cl)C(=O)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C18H17Cl2NO2S
CCSC(=O)NC(C(Cl)C(=O)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
null
(2S,3S)-2-chloro-3-(4-chlorophenyl)-3-{[(ethylsulfanyl)carbonyl]amino}-1-phenylpropan-1-one
null
null
null
InChI=1S/C16H24Cl4NO4P/c1-11(2)9-23-26(22,24-10-12(3)4)21-15(16(18,19)20)25-14-7-5-13(17)6-8-14/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,22)
AQCQSCRBTNOIEO-UHFFFAOYSA-N
CC(C)CO[P](=O)(NC(OC1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl)OCC(C)C
C16H24Cl4NO4P
CC(C)COP(=O)(NC(OC1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl)OCC(C)C
null
[bis(2-methylpropoxy)phosphoryl][2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]amine
null
null
null
InChI=1S/C30H40FN5.C4H4O4/c1-33-16-22-36(23-17-33)30(26-9-11-27(31)12-10-26)24-35-20-18-34(19-21-35)15-5-4-6-25-13-14-32-29-8-3-2-7-28(25)29;5-3(6)1-2-4(7)8/h2-3,7-14,30H,4-6,15-24H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
AQCQSNJQWZPUCL-BTJKTKAUSA-N
OC(=O)\C=C/C(O)=O.CN1CCN(CC1)C(CN1CCN(CCCCC2=CC=NC3=C2C=CC=C3)CC1)C1=CC=C(F)C=C1
C34H44FN5O4
null
null
(2Z)-but-2-enedioic acid; 4-(4-{4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl}butyl)quinoline
null
null
null
InChI=1S/C45H42N4O4/c1-27(50)46-48-41-29-11-15-31(16-12-29)52-33-19-21-37-39(23-33)45(25-43(37,3)4)26-44(5,6)38-22-20-34(24-40(38)45)53-32-17-13-30(14-18-32)42(49-47-28(2)51)36-10-8-7-9-35(36)41/h7-24H,25-26H2,1-6H3,(H,46,50)(H,47,51)
AQCRSWUNYVHMHZ-UHFFFAOYSA-N
CC(=O)NN=C1C2=CC=C(OC3=CC=C4C(=C3)C3(CC4(C)C)CC(C)(C)C4=CC=C(OC5=CC=C(C=C5)C(=NNC(C)=O)C5=CC=CC=C15)C=C34)C=C2
C45H42N4O4
CC(=O)NN=C1C2=CC=C(OC3=CC=C4C(=C3)C3(CC4(C)C)CC(C)(C)C4=CC=C(OC5=CC=C(C=C5)C(=NNC(C)=O)C5=CC=CC=C15)C=C34)C=C2
null
N'-[20-(acetamidoimino)-3,3,30,30-tetramethyl-8,25-dioxaoctacyclo[24.5.2.2⁴,⁷.2⁹,¹².2²¹,²⁴.0¹,⁵.0¹⁴,¹⁹.0²⁹,³²]nonatriaconta-4(39),5,7(38),9,11,14,16,18,21,23,26,28,32,34,36-pentadecaen-13-ylidene]acetohydrazide
null
null
null
InChI=1S/C21H23ClN8O3/c1-13(2)33-18-7-5-6-17(30-21(31)28(4)26-27-30)14(18)12-32-19-8-9-29(25-19)20-15(22)10-24-11-16(20)23-3/h5-11,13,23H,12H2,1-4H3
AQDAAORHJNDQSA-UHFFFAOYSA-N
CNC1=CN=CC(Cl)=C1N1C=CC(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)=N1
C21H23ClN8O3
null
null
1-{2-[({1-[3-chloro-5-(methylamino)pyridin-4-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-(propan-2-yloxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H12Cl2FN3O/c17-13-9(7-20-15(18)21-13)8-22-12-6-10(19)2-3-11(12)16(14(22)23)4-1-5-16/h2-3,6-7H,1,4-5,8H2
AQDANAUCDMJEKR-UHFFFAOYSA-N
C1CC2(C1)C3=C(C=C(C=C3)F)N(C2=O)CC4=CN=C(N=C4Cl)Cl
C16H12Cl2FN3O
C1CC2(C1)C3=C(C=C(C=C3)F)N(C2=O)CC4=CN=C(N=C4Cl)Cl
1'-[(2,4-dichloropyrimidin-5-yl)methyl]-6'-fluorospiro[cyclobutane-1,3'-indole]-2'-one
1'-[(2,4-dichloropyrimidin-5-yl)methyl]-6'-fluoro-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-2'-one
null
null
null
InChI=1S/C19H27N3O4/c1-13-11-17(26-21-13)16(23)12-22(18(24)25-19(2,3)4)10-9-14-5-7-15(20)8-6-14/h5-8,11,16,23H,9-10,12,20H2,1-4H3
AQDFCHNFSRCECK-UHFFFAOYSA-N
CC1=NOC(=C1)C(O)CN(CCC1=CC=C(N)C=C1)C(=O)OC(C)(C)C
C19H27N3O4
CC1=NOC(=C1)C(CN(CCC2=CC=C(C=C2)N)C(=O)OC(C)(C)C)O
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamate
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamate
null
null
null
InChI=1S/C26H43NO2/c1-6-8-9-10-11-12-13-14-15-19(3)18-23-20(4)26(29-24(28)7-2)25(21(5)27-23)22-16-17-22/h19,22H,6-18H2,1-5H3
AQDFLBRHIOPYRH-UHFFFAOYSA-N
CCCCCCCCCCC(C)CC1=NC(C)=C(C2CC2)C(OC(=O)CC)=C1C
C26H43NO2
CCCCCCCCCCC(C)CC1=NC(C)=C(C2CC2)C(OC(=O)CC)=C1C
null
3-cyclopropyl-2,5-dimethyl-6-(2-methyldodecyl)pyridin-4-yl propanoate
null
null
null
InChI=1S/C22H26F2N8OS/c1-12(2)17-18(26-11-25-17)19(20(23)24)27-28-21(14-8-9-14)34-10-15-13(3)6-5-7-16(15)32-22(33)31(4)29-30-32/h5-7,11-12,14,20H,8-10H2,1-4H3,(H,25,26)
AQDGWVONNVNTNY-UHFFFAOYSA-N
CC(C)C1=C(NC=N1)C(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C(F)F
C22H26F2N8OS
null
null
1-[2-({[cyclopropyl(2-{2,2-difluoro-1-[4-(propan-2-yl)-1H-imidazol-5-yl]ethylidene}hydrazin-1-ylidene)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H18F3N5O6S/c1-4-33-18(29)12-6-7-13(34(30,31)5-2)15(25-12)26-10-23-16(14(32-3)17(26)28)27-9-11(8-24-27)19(20,21)22/h6-10H,4-5H2,1-3H3
AQDNMYIBBOEMTI-UHFFFAOYSA-N
CCOC(=O)C1=NC(N2C=NC(N3C=C(C=N3)C(F)(F)F)=C(OC)C2=O)=C(C=C1)[S](=O)(=O)CC
C19H18F3N5O6S
null
null
ethyl 5-(ethanesulfonyl)-6-{5-methoxy-6-oxo-4-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,6-dihydropyrimidin-1-yl}pyridine-2-carboxylate
null
null
null
InChI=1S/C23H23N3O6/c1-14-2-5-16(6-3-14)32-18-7-4-15(11-24-18)13-26-22(31)20(21(30)25-12-19(28)29)17(27)10-23(26)8-9-23/h2-7,11,27H,8-10,12-13H2,1H3,(H,25,30)(H,28,29)
AQDOJSQXNUYDAA-UHFFFAOYSA-N
CC1=CC=C(C=C1)OC2=NC=C(C=C2)CN3C(=O)C(=C(CC34CC4)O)C(=O)NCC(=O)O
C23H23N3O6
CC1=CC=C(C=C1)OC2=NC=C(C=C2)CN3C(=O)C(=C(CC34CC4)O)C(=O)NCC(=O)O
2-[[7-hydroxy-4-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid
2-[(7-hydroxy-4-{[6-(4-methylphenoxy)pyridin-3-yl]methyl}-5-oxo-4-azaspiro[2.5]oct-6-en-6-yl)formamido]acetic acid
null
{"us":2}
null
InChI=1S/C17H27N3S/c21-15-11-7-5-3-1-2-4-6-10-14-20-18-16-12-8-9-13-17(16)19-20/h8-9,12-13,21H,1-7,10-11,14-15H2
AQDOOMLLOAKFBK-UHFFFAOYSA-N
SCCCCCCCCCCCN1N=C2C=CC=CC2=N1
C17H27N3S
null
null
11-(2H-1,2,3-benzotriazol-2-yl)undecane-1-thiol
null
null
null
InChI=1S/C14H14N2O3/c1-8-4-5-11(6-9(8)2)16-10(3)15-7-12(13(16)17)14(18)19/h4-7H,1-3H3,(H,18,19)
AQDOSHNQMLTYNI-UHFFFAOYSA-N
CC1=NC=C(C(O)=O)C(=O)N1C1=CC(C)=C(C)C=C1
C14H14N2O3
null
null
1-(3,4-dimethylphenyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C12H14F2O4S/c1-8-3-4-9(12(15)18-2)7-10(8)19(16,17)6-5-11(13)14/h3-4,7,11H,5-6H2,1-2H3
AQDUPFIEOGDNSH-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C(=O)OC)S(=O)(=O)CCC(F)F
C12H14F2O4S
CC1=C(C=C(C=C1)C(=O)OC)S(=O)(=O)CCC(F)F
methyl 3-(3,3-difluoropropylsulfonyl)-4-methylbenzoate
methyl 3-(3,3-difluoropropanesulfonyl)-4-methylbenzoate
null
null
null
InChI=1S/C19H21N5O/c1-3-23(15-9-10-15)17(25)12-24-13(2)21-16-11-20-18(22-19(16)24)14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12H2,1-2H3
AQDURWSPNKITDS-UHFFFAOYSA-N
CCN(C1CC1)C(=O)CN1C(C)=NC2=CN=C(N=C12)C1=CC=CC=C1
C19H21N5O
CCN(C1CC1)C(=O)CN1C(C)=NC2=CN=C(N=C12)C1=CC=CC=C1
null
N-cyclopropyl-N-ethyl-2-(8-methyl-2-phenyl-9H-purin-9-yl)acetamide
null
null
null
InChI=1S/C30H37ClF3N7O6S2/c1-8-49(45)21-23(41(38-24(21)48-35)22-20(31)15-18(16-36-22)30(32,33)34)37-28(44)47-27(25(42)40(7)39(5)6)46-26(43)19(29(2,3)4)14-17-12-10-9-11-13-17/h9-13,15-16,19,27H,8,14,35H2,1-7H3,(H,37,44)
AQDWOGKNIAWYLV-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(OC(=O)C(CC2=CC=CC=C2)C(C)(C)C)C(=O)N(C)N(C)C)N(N=C1SN)C1=C(Cl)C=C(C=N1)C(F)(F)F
C30H37ClF3N7O6S2
null
null
({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(ethanesulfinyl)-1H-pyrazol-5-yl]carbamoyl}oxy)(N,N',N'-trimethylhydrazinecarbonyl)methyl 2-benzyl-3,3-dimethylbutanoate
null
null
null
InChI=1S/C21H37F2NO3Si/c1-8-14-21(15-16-21)20(7,26-19(25)24(9-2)10-3)17(18(22)23)27-28(11-4,12-5)13-6/h8H,1,9-16H2,2-7H3
AQDWWLXIGONZIZ-UHFFFAOYSA-N
CCN(CC)C(=O)OC(C)(C(O[Si](CC)(CC)CC)=C(F)F)C1(CC=C)CC1
C21H37F2NO3Si
null
null
4,4-difluoro-2-[1-(prop-2-en-1-yl)cyclopropyl]-3-[(triethylsilyl)oxy]but-3-en-2-yl N,N-diethylcarbamate
null
null
null
InChI=1S/C17H17Br3N6O/c1-9(22-17(27)11-8-25(3)24-10(11)2)6-13-12(18)7-14(16(20)23-13)26-15(19)4-5-21-26/h4-5,7-9H,6H2,1-3H3,(H,22,27)
AQDWYLVPJKBBFZ-UHFFFAOYSA-N
CC(CC1=NC(Br)=C(C=C1Br)N1N=CC=C1Br)NC(=O)C1=CN(C)N=C1C
C17H17Br3N6O
null
null
N-{1-[3,6-dibromo-5-(5-bromo-1H-pyrazol-1-yl)pyridin-2-yl]propan-2-yl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H25NO3/c1-20(2,3)24-17-11-9-15(10-12-17)13-18(21)19(22)23-14-16-7-5-4-6-8-16/h4-12,18H,13-14,21H2,1-3H3/t18-/m1/s1
AQDZPRPPEAXRJO-GOSISDBHSA-N
CC(C)(C)OC1=CC=C(C[C@@H](N)C(=O)OCC2=CC=CC=C2)C=C1
C20H25NO3
null
null
benzyl (2R)-2-amino-3-[4-(tert-butoxy)phenyl]propanoate
null
null
null
InChI=1S/C23H23ClN4O6/c1-5-32-22-15(12-21(31-4)34-22)14-9-10-20(17(24)11-14)33-13-16-18(7-6-8-19(16)30-3)28-23(29)27(2)25-26-28/h6-12H,5,13H2,1-4H3
AQEKIHRWXBQRHP-UHFFFAOYSA-N
CCOC1=C(C=C(OC)O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1
C23H23ClN4O6
null
null
1-(2-{[2-chloro-4-(2-ethoxy-5-methoxyfuran-3-yl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C54H87N11O18S/c1-9-29(6)44(53(81)60-35(18-20-41(69)70)47(75)62-38(26-42(71)72)51(79)64-43(28(4)5)52(80)63-39(54(82)83)25-31-13-15-32(66)16-14-31)65-49(77)34(12-10-11-22-55)58-48(76)36(21-23-84-8)59-50(78)37(24-27(2)3)61-45(73)30(7)57-46(74)33(56)17-19-40(67)68/h13-16,27-30,33-39,43-44,66H,9-12,17-26,55-56H2,1-...
AQEOBDGJHMWSSG-BKHACUBESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C54H87N11O18S
null
null
(4S)-4-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]propanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-methylpentanamido]-4-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}butanoic...
null
null
null
InChI=1S/C16H19F2N5/c1-7-5-11-10(6-12(7)18)4-8(2)13(11)20-16-22-14(9(3)17)21-15(19)23-16/h5-6,8-9,13H,4H2,1-3H3,(H3,19,20,21,22,23)/t8-,9-,13+/m0/s1
AQEPSMIWGKHVCL-MWODSPESSA-N
C[C@H](F)C1=NC(N[C@@H]2[C@@H](C)CC3=CC(F)=C(C)C=C23)=NC(N)=N1
C16H19F2N5
CC(F)C1=NC(NC2C(C)CC3=CC(F)=C(C)C=C23)=NC(N)=N1
null
N2-[(1R,2S)-5-fluoro-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C8H11NOS/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t11-/m0/s1
AQERBDXVCFTGGY-NSHDSACASA-N
CC[S@](=N)(=O)C1=CC=CC=C1
C8H11NOS
CCS(=N)(=O)C1=CC=CC=C1
ethyl-imino-oxo-phenyl-lambda6-sulfane
(S)-ethyl(imino)phenyl-λ⁶-sulfanone
{"alternativeparents":["CHEMONTID:0000004","CHEMONTID:0003940","CHEMONTID:0004707","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0002279","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety"...
null
null
InChI=1S/C28H16F6N4O/c29-17-10-11-24(36-27(39)18-8-4-5-9-21(18)28(32,33)34)20(12-17)19-13-23(31)26(14-22(19)30)38-35-15-25(37-38)16-6-2-1-3-7-16/h1-15H,(H,36,39)
AQESXSCALGRLNS-UHFFFAOYSA-N
FC1=CC(=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=C1)C1=C(F)C=C(N2N=CC(=N2)C2=CC=CC=C2)C(F)=C1
C28H16F6N4O
FC1=CC(=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=C1)C1=C(F)C=C(N2N=CC(=N2)C2=CC=CC=C2)C(F)=C1
null
N-[2',5,5'-trifluoro-4'-(4-phenyl-2H-1,2,3-triazol-2-yl)-[1,1'-biphenyl]-2-yl]-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C25H27N2.2C15H9N2.Ir/c1-14(2)18-12-19-16-10-8-9-11-17(16)23-26-13-20-24(4,5)25(6,7)21(15(18)3)22(19)27(20)23;2*1-2-6-13-11(5-1)12-7-3-4-8-14(12)17-15(13)9-10-16-17;/h8-10,12-14H,1-7H3;2*1-7,9-10H;/q3*-1;+3/i4D3,5D3,6D3,7D3;;;
AQEUZOJDUMZAFH-DOIPQTKBSA-N
[2H]C([2H])([2H])C1(C2=C[N]3=C4N2C2=C(C(C)=C(C=C2C2=C4[C-](=CC=C2)[Ir+3]3234[C-]5=CC=CC6=C5N5C(=CC=[N]25)C2=CC=CC=C62)C(C)C)C1(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H].C1=C2N(C5=C(C=CC=[C-]35)C3=CC=CC=C23)[N]4=C1
C55H45IrN6
null
null
null
null
null
null
InChI=1S/C21H26N2O2/c1-15(24)23(14-22)20(16-7-5-4-6-8-16)18-9-10-19-17(13-18)11-12-21(2,3)25-19/h4-13,17,19-20H,14,22H2,1-3H3
AQEWBPFXLHBFMB-UHFFFAOYSA-N
CC(=O)N(CN)C(C1=CC=CC=C1)C2=CC3C=CC(OC3C=C2)(C)C
C21H26N2O2
CC(=O)N(CN)C(C1=CC=CC=C1)C2=CC3C=CC(OC3C=C2)(C)C
N-(aminomethyl)-N-[(2,2-dimethyl-4a,8a-dihydrochromen-6-yl)-phenylmethyl]acetamide
N-(aminomethyl)-N-[(2,2-dimethyl-4a,8a-dihydro-2H-chromen-6-yl)(phenyl)methyl]acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0003922","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Monocyclic benzene moiety","Pyran","Benzenoid","Tertiary carboxylic acid ami...
{"wo":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C13H22N2O2/c1-3-4-5-6-7-11-9-13(17-15-11)12-8-10(2)14-16-12/h12-13H,3-9H2,1-2H3
AQEZWVVZIFVSOB-UHFFFAOYSA-N
CCCCCCC1=NOC(C1)C1CC(C)=NO1
C13H22N2O2
null
null
3-hexyl-5-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C12H21BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h4,6,12H,1-3,5,7-11H2
AQFDKEFKPIVKCE-UHFFFAOYSA-N
BrCCCCCCCC=CCCC=O
C12H21BrO
null
null
12-bromododec-4-enal
null
null
null
InChI=1S/C37H60N10O12/c1-4-19(2)31(47-35(56)30(41)20(3)48)36(57)44-23(7-5-6-16-38)32(53)42-18-29(52)43-24(12-14-27(39)50)33(54)46-26(17-21-8-10-22(49)11-9-21)34(55)45-25(37(58)59)13-15-28(40)51/h8-11,19-20,23-26,30-31,48-49H,4-7,12-18,38,41H2,1-3H3,(H2,39,50)(H2,40,51)(H,42,53)(H,43,52)(H,44,57)(H,45,55)(H,46,54)(H,47,...
AQFGQBKXOCJUCJ-NDGYQLKSSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C37H60N10O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanamido]hexanamido]acetamido}-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C54H35N5O/c1-34-24-26-37(27-25-34)52-55-53(57-54(56-52)59-47-20-8-6-17-42(47)43-18-7-9-21-48(43)59)45-19-11-23-49-51(45)44-31-30-40(33-50(44)60-49)58(39-29-28-35-12-2-3-14-38(35)32-39)46-22-10-15-36-13-4-5-16-41(36)46/h2-33H,1H3
AQFHVKFGSFFZQQ-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NC(=NC(=N1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=C2C(OC3=CC(=CC=C23)N(C2=CC3=C(C=CC=C3)C=C2)C2=CC=CC3=C2C=CC=C3)=CC=C1
C54H35N5O
null
null
13-[4-(9H-carbazol-9-yl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]-N-(naphthalen-1-yl)-N-(naphthalen-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C22H13BrClN5O/c23-18-5-3-10-26-21(18)22(30)27-20-6-2-1-4-17(20)16-8-7-15(12-19(16)24)29-11-9-14(13-25)28-29/h1-12H,(H,27,30)
AQFJIOSXUAPZBU-UHFFFAOYSA-N
ClC1=C(C=CC(=C1)N1C=CC(=N1)C#N)C1=C(NC(=O)C2=C(Br)C=CC=N2)C=CC=C1
C22H13BrClN5O
null
null
3-bromo-N-[2'-chloro-4'-(3-cyano-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl]pyridine-2-carboxamide
null
null
null
InChI=1S/C20H18FN5O3S2/c21-16-4-2-1-3-13(16)12-30-20-23-19-18(24-25-20)15-11-14(5-6-17(15)22-19)31(27,28)26-7-9-29-10-8-26/h1-6,11H,7-10,12H2,(H,22,23,25)
AQFJRCXMVDQEOL-UHFFFAOYSA-N
C1COCCN1S(=O)(=O)C2=CC3=C(C=C2)NC4=C3N=NC(=N4)SCC5=CC=CC=C5F
C20H18FN5O3S2
C1COCCN1S(=O)(=O)C2=CC3=C(C=C2)NC4=C3N=NC(=N4)SCC5=CC=CC=C5F
4-[[3-[(2-fluorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indol-8-yl]sulfonyl]morpholine
4-[(3-{[(2-fluorophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indol-8-yl)sulfonyl]morpholine
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0001100","CHEMONTID:0004107","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:0000392","CHEMONTID:0001157","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0004557","CHEMONTID:000027...
null
null
InChI=1S/C26H28FN7O2/c1-4-29-16-25(36)33(3)24-10-9-17(14-30-24)11-22(35)26-31-23(15-28-2)32-34(26)21-13-19-8-6-5-7-18(19)12-20(21)27/h5-10,12-14,28-29H,4,11,15-16H2,1-3H3
AQFJWVFOTDBTMB-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=NC=C(CC(=O)C2=NC(CNC)=NN2C2=CC3=C(C=CC=C3)C=C2F)C=C1
C26H28FN7O2
null
null
2-(ethylamino)-N-(5-{2-[1-(3-fluoronaphthalen-2-yl)-3-[(methylamino)methyl]-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-2-yl)-N-methylacetamide
null
null
null
InChI=1S/C32H30BrF2N5O3/c1-39-32(41)40(38-37-39)28-9-5-8-25(31(34)35)27(28)19-42-29-17-14-22(18-26(29)20-10-11-20)30(21-12-15-23(33)16-13-21)36-43-24-6-3-2-4-7-24/h5-6,8-9,12-18,20,31H,2-4,7,10-11,19H2,1H3
AQFJYJLVUFBARS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOC2=CCCCC2)C2=CC=C(Br)C=C2)C2CC2)C(=CC=C1)C(F)F
C32H30BrF2N5O3
null
null
1-[2-({4-[(4-bromophenyl)[(cyclohex-1-en-1-yloxy)imino]methyl]-2-cyclopropylphenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C44H42Cl2O2/c1-27-21-23-34-33(39(27)35-17-11-19-37(41(35)45)47-31-15-9-13-29(25-31)43(3,4)5)24-22-28(2)40(34)36-18-12-20-38(42(36)46)48-32-16-10-14-30(26-32)44(6,7)8/h9-26H,1-8H3
AQFOBZFPUBSCJS-UHFFFAOYSA-N
CC1=C(C2=C(Cl)C(OC3=CC(=CC=C3)C(C)(C)C)=CC=C2)C2=C(C=C1)C(=C(C)C=C2)C1=C(Cl)C(OC2=CC(=CC=C2)C(C)(C)C)=CC=C1
C44H42Cl2O2
null
null
1,5-bis[3-(3-tert-butylphenoxy)-2-chlorophenyl]-2,6-dimethylnaphthalene
null
null
null
InChI=1S/C23H21N/c1-3-9-18(10-4-1)15-16-22-21-14-8-7-13-20(21)17-23(24-22)19-11-5-2-6-12-19/h1-6,9-12,15-17H,7-8,13-14H2
AQFOFKOVSAVVFP-UHFFFAOYSA-N
C1CCC2=C(C=CC3=CC=CC=C3)N=C(C=C2C1)C1=CC=CC=C1
C23H21N
null
null
3-phenyl-1-(2-phenylethenyl)-5,6,7,8-tetrahydroisoquinoline
null
null
null
InChI=1S/C19H24O6/c1-3-22-16(20)19(17(21)23-4-2)13-18(11-8-12-24-18)25-15(19)14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3/t15-,18+/m0/s1
AQFROZHVMDIDJB-YTPDYWORSA-N
CCOC(=O)C1(C[C@@]2(CCCO2)O[C@H]1C1=CC=CC=C1)C(=O)OCC
C19H24O6
CCOC(=O)C1(CC2(CCCO2)OC1C1=CC=CC=C1)C(=O)OCC
null
3,3-diethyl (2S,5R)-2-phenyl-1,6-dioxaspiro[4.4]nonane-3,3-dicarboxylate
null
null
null
InChI=1S/C16H17N/c1-2-6-13(7-3-1)10-14-11-15-8-4-5-9-16(15)17-12-14/h1-9,14,17H,10-12H2
AQFUPZFWRXHCAN-UHFFFAOYSA-N
C(C1CNC2=CC=CC=C2C1)C1=CC=CC=C1
C16H17N
C1C(CNC2=CC=CC=C21)CC3=CC=CC=C3
3-benzyl-1,2,3,4-tetrahydroquinoline
3-benzyl-1,2,3,4-tetrahydroquinoline
{"alternativeparents":["CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0004139","CHEMONTID:0004150"],"class":"CHEMONTID:0001253","directparent":"CHEMONTID:0001715","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteropolycyclic compounds","subclass":"CHEMONTID...
null
null
InChI=1S/C16H21N2S.C7H8O3S/c1-4-17(5-2)14-6-8-15(9-7-14)18-12-10-16(19-3)11-13-18;1-6-2-4-7(5-3-6)11(8,9)10/h6-13H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
AQFUXYQBMKJSSQ-UHFFFAOYSA-M
CC1=CC=C(C=C1)[S]([O-])(=O)=O.CCN(CC)C1=CC=C(C=C1)[N+]1=CC=C(SC)C=C1
C23H28N2O3S2
CCN(CC)C1=CC=C(C=C1)[N+]2=CC=C(C=C2)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]
N,N-diethyl-4-(4-methylsulfanylpyridin-1-ium-1-yl)aniline;4-methylbenzenesulfonate
1-[4-(diethylamino)phenyl]-4-(methylsulfanyl)-1λ⁵-pyridin-1-ylium 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C23H18BrClF2N4O3/c1-12-8-13(21-20(25)17(24)11-34-21)6-7-19(12)33-10-15-14(16-9-23(16,26)27)4-3-5-18(15)31-22(32)30(2)28-29-31/h3-8,11,16H,9-10H2,1-2H3
AQFYYRSMTHKQFS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(C)C=C(C=C1)C1=C(Cl)C(Br)=CO1
C23H18BrClF2N4O3
null
null
1-(2-{[4-(4-bromo-3-chlorofuran-2-yl)-2-methylphenoxy]methyl}-3-(2,2-difluorocyclopropyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H25Cl2N3O3/c1-21(2,3)16-12-18(28)27(19(16)30-20(29)22(4,5)6)17-7-8-26(25-17)15-10-13(23)9-14(24)11-15/h7-12,19H,1-6H3
AQFZOBHBOCWDAV-UHFFFAOYSA-N
CC(C)(C)C(=O)OC1N(C(=O)C=C1C(C)(C)C)C1=NN(C=C1)C1=CC(Cl)=CC(Cl)=C1
C22H25Cl2N3O3
CC(C)(C)C(=O)OC1N(C(=O)C=C1C(C)(C)C)C1=NN(C=C1)C1=CC(Cl)=CC(Cl)=C1
null
3-tert-butyl-1-[1-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-oxo-2,5-dihydro-1H-pyrrol-2-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C10H18N2O4S/c1-5-8(11-15-4)7-17(13,14)9-6-10(2,3)16-12-9/h5-7H2,1-4H3
AQGDPAACWKBWQF-UHFFFAOYSA-N
CCC(C[S](=O)(=O)C1=NOC(C)(C)C1)=NOC
C10H18N2O4S
null
null
{1-[(5,5-dimethyl-4,5-dihydro-1,2-oxazol-3-yl)sulfonyl]butan-2-ylidene}(methoxy)amine
null
null
null
InChI=1S/C54H80N10O10S/c1-10-30(6)42(55)53(72)64-24-18-23-41(64)49(68)61-43(29(4)5)50(69)62-45(32(8)12-3)52(71)63-44(31(7)11-2)51(70)59-38(25-34-19-14-13-15-20-34)47(66)57-33(9)46(65)58-39(48(67)60-40(28-75)54(73)74)26-35-27-56-37-22-17-16-21-36(35)37/h13-17,19-22,27,29-33,38-45,56,75H,10-12,18,23-26,28,55H2,1-9H3,(H,5...
AQGMDORGSGWQKD-FZCJGYSVSA-N
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CS)C(O)=O
C54H80N10O10S
null
null
(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-methylpentanamido]-3-methylpentanamido]-3-phenylpropanamido]propanamido]-3-(1H-indol-3-yl)propanamido]-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C15H15ClN4O3/c1-3-23-13(21)11-8(2)18-15(20-14(17)22)19-12(11)9-4-6-10(16)7-5-9/h4-7H,3H2,1-2H3,(H3,17,18,19,20,22)
AQGMXVWLQXADMU-UHFFFAOYSA-N
CCOC(=O)C1=C(C)N=C(NC(N)=O)N=C1C1=CC=C(Cl)C=C1
C15H15ClN4O3
CCOC(=O)C1=C(N=C(N=C1C)NC(=O)N)C2=CC=C(C=C2)Cl
ethyl 2-(carbamoylamino)-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate
ethyl 2-(carbamoylamino)-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate
{"alternativeParents":["CHEMONTID:0002415","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002308","intermediateNodes":[...
null
null
InChI=1S/C21H23ClN6OS/c1-11-10-30-18-16(11)17(28-21(2)7-8-21)26-19(27-18)23-13-5-6-15(14(22)9-13)25-20(29)24-12-3-4-12/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H2,24,25,29)(H2,23,26,27,28)
AQGQLTOFRFWYQL-UHFFFAOYSA-N
CC1=CSC2=NC(=NC(=C12)NC3(CC3)C)NC4=CC(=C(C=C4)NC(=O)NC5CC5)Cl
C21H23ClN6OS
CC1=CSC2=NC(=NC(=C12)NC3(CC3)C)NC4=CC(=C(C=C4)NC(=O)NC5CC5)Cl
1-[2-chloro-4-[[5-methyl-4-[(1-methylcyclopropyl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]phenyl]-3-cyclopropylurea
1-[2-chloro-4-({5-methyl-4-[(1-methylcyclopropyl)amino]thieno[2,3-d]pyrimidin-2-yl}amino)phenyl]-3-cyclopropylurea
null
null
null
InChI=1S/C41H20N4O2/c42-21-24-1-4-28-16-33(8-5-27(28)13-24)45-36-9-6-29(40-19-31-14-25(22-43)2-11-38(31)46-40)17-34(36)35-18-30(7-10-37(35)45)41-20-32-15-26(23-44)3-12-39(32)47-41/h1-20H
AQGSKBZROOMYPO-UHFFFAOYSA-N
N#CC1=CC=C2OC(=CC2=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1=CC2=CC(=CC=C2O1)C#N)C1=CC2=C(C=C1)C=C(C=C2)C#N
C41H20N4O2
N#CC1=CC=C2OC(=CC2=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1=CC2=CC(=CC=C2O1)C#N)C1=CC2=C(C=C1)C=C(C=C2)C#N
null
2-[6-(5-cyano-1-benzofuran-2-yl)-9-(6-cyanonaphthalen-2-yl)-9H-carbazol-3-yl]-1-benzofuran-5-carbonitrile
null
null
null
InChI=1S/C20H18BrFN2O2S/c1-12-6-17(20(22)24-9-12)18(8-23)16(13-2-4-14(21)5-3-13)7-19(25)26-15-10-27-11-15/h2-6,9,15-16,18H,7,10-11H2,1H3/t16-,18+/m1/s1
AQGUPYUHYMLUIT-AEFFLSMTSA-N
CC1=CC([C@@H](C#N)[C@H](CC(=O)OC2CSC2)C2=CC=C(Br)C=C2)=C(F)N=C1
C20H18BrFN2O2S
null
null
thietan-3-yl (3S,4S)-3-(4-bromophenyl)-4-cyano-4-(2-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C17H21ClN2O5S/c1-10(2)26(23)16-13(8-25-9-24-4)11(5-6-14(16)18)15(21)12-7-19-20(3)17(12)22/h5-7,10,22H,8-9H2,1-4H3
AQHAQELQOAJQHR-UHFFFAOYSA-N
COCOCC1=C(C=CC(Cl)=C1[S](=O)C(C)C)C(=O)C1=C(O)N(C)N=C1
C17H21ClN2O5S
null
null
4-{4-chloro-2-[(methoxymethoxy)methyl]-3-(propane-2-sulfinyl)benzoyl}-1-methyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C15H16N2O3/c18-14-3-1-2-12-11-6-10(8-17(12)14)7-16(9-11)13-4-5-20-15(13)19/h1-4,10-11H,5-9H2/t10-,11-/m0/s1
AQHBDDRTYAUVJR-QWRGUYRKSA-N
[H][C@@]12CN(C[C@]([H])(C1)C1=CC=CC(=O)N1C2)C1=CCOC1=O
C15H16N2O3
null
null
(1S,9S)-11-(2-oxo-2,5-dihydrofuran-3-yl)-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one
null
null
null
InChI=1S/C17H18F3N3O5S/c1-10-5-6-11(13-21-15(27-22-13)17(18,19)20)9-12(10)14(29-3)23-28-16(24)26-8-4-7-25-2/h5-6,9H,4,7-8H2,1-3H3
AQHBIIFTHFUIBO-UHFFFAOYSA-N
COCCCOC(=O)ON=C(SC)C1=C(C)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C17H18F3N3O5S
COCCCOC(=O)ON=C(SC)C1=C(C)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
null
3-methoxypropyl ({2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}(methylsulfanyl)methylidene)amino carbonate
null
null
null
InChI=1S/C39H57N2.ClHO4/c1-7-9-11-13-15-21-30-40-34-26-19-17-24-32(34)38(3,4)36(40)28-23-29-37-39(5,6)33-25-18-20-27-35(33)41(37)31-22-16-14-12-10-8-2;2-1(3,4)5/h17-20,23-29H,7-16,21-22,30-31H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
AQHBWBVIFGNCBQ-UHFFFAOYSA-M
CCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O
C39H57ClN2O4
CCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O
2-[3-(3,3-dimethyl-1-octylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octylindole;perchlorate
2-[3-(3,3-dimethyl-1-octyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octyl-3H-indol-1-ium perchlorate
null
null
null
InChI=1S/C16H17NO3/c18-16(19)7-4-12-20-15-10-8-14(9-11-15)17-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,4,7,12H2,(H,18,19)
AQHCKDVBCMPTNN-UHFFFAOYSA-N
OC(=O)CCCOC1=CC=C(NC2=CC=CC=C2)C=C1
C16H17NO3
C1=CC=C(C=C1)NC2=CC=C(C=C2)OCCCC(=O)O
4-(4-anilinophenoxy)butanoic acid
4-[4-(phenylamino)phenoxy]butanoic acid
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0000128","CHEMONTID:0002453","CHEMONTID:0004176","CHEMONTID:0002451","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002341","directparent":"CHEMONTID:0004670","intermediate...
{"us":1}
null
InChI=1S/C23H23F5N8O3/c1-5-13-18(31-35(6-2)19(13)20(24)25)15-10-12(3)21(30-29-15)38-11-14-16(36-22(37)34(4)32-33-36)8-7-9-17(14)39-23(26,27)28/h7-10,20H,5-6,11H2,1-4H3
AQHCLVWHXPJXQV-UHFFFAOYSA-N
CCN1N=C(C(CC)=C1C(F)F)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)N=N1
C23H23F5N8O3
null
null
1-{2-[({6-[5-(difluoromethyl)-1,4-diethyl-1H-pyrazol-3-yl]-4-methylpyridazin-3-yl}oxy)methyl]-3-(trifluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H18NOPS.C14H10.3Cl.Nb/c25-22(23-24-16-17-27-23)18-26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;;;;/h1-18H;1-10H;;;;/q;;3*-1;+3
AQHDVVJDNKBNOP-UHFFFAOYSA-N
[Cl-][Nb+3]123([Cl-])([Cl-])[O]=C(C=[P](C4=CC=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)C4=[N]1C=CS4.C1=CC=C(C=C1)[C]2#[C]3C1=CC=CC=C1 |c:10,12,17,19,24,26,29,32,35,37,39,48,50,t:4,8,15,22,46,(7.28,11.68,;4.83,10.26,;2.09,10.99,;7.66,10.26,;6.43,9.32,;6.43,7.45,;7.67,6.76,;7.67,5.34,;6.46,4.61,;6.46,3.07,;5.12,2.3,;3.79,3.07,;3.7...
C37H28Cl3NNbOPS
null
null
null
null
null
null
InChI=1S/C12H24NO3P/c1-6-10-15-17(14,16-11-7-2)13-12(5,8-3)9-4/h3H,6-7,9-11H2,1-2,4-5H3,(H,13,14)
AQHDWTAVTONWDC-UHFFFAOYSA-N
CCCO[P](=O)(NC(C)(CC)C#C)OCCC
C12H24NO3P
null
null
(dipropoxyphosphoryl)(3-methylpent-1-yn-3-yl)amine
null
null
null
InChI=1S/C19H29ClN4O5/c1-6-24(7-2)10-11-28-19(27)15-9-8-14(12-16(15)20)21-18(29-13(3)25)17(26)22-23(4)5/h8-9,12,18,21H,6-7,10-11H2,1-5H3,(H,22,26)
AQHGGXVQQPVEFY-UHFFFAOYSA-N
CCN(CC)CCOC(=O)C1=C(Cl)C=C(NC(OC(C)=O)C(=O)NN(C)C)C=C1
C19H29ClN4O5
null
null
2-(diethylamino)ethyl 4-{[(acetyloxy)(N',N'-dimethylhydrazinecarbonyl)methyl]amino}-2-chlorobenzoate
null
null
null
InChI=1S/C10H8F3N3S/c11-10(12,13)1-2-17-9(5-15)7-3-8(4-14)16-6-7/h3,6,9,16H,1-2H2
AQHHJJUXTKZWMG-UHFFFAOYSA-N
FC(F)(F)CCSC(C#N)C1=CNC(=C1)C#N
C10H8F3N3S
null
null
4-{cyano[(3,3,3-trifluoropropyl)sulfanyl]methyl}-1H-pyrrole-2-carbonitrile
null
null
null
InChI=1S/As2H4O7.Ga.K/c3-1(4,5)9-2(6,7)8;;/h(H2,3,4,5)(H2,6,7,8);;
AQHOBGXPIFXHFM-UHFFFAOYSA-N
[K].[Ga].O[As](O)(=O)O[As](O)(O)=O
As2GaH4KO7
null
null
(arsonooxy)arsonic acid gallium potassium
null
null
null
InChI=1S/C13H17ClN2O4S/c1-12(2,3)20-11(17)13(4,5)21-10-9(16(18)19)6-8(14)7-15-10/h6-7H,1-5H3
AQHOHGWNHOSDLH-UHFFFAOYSA-N
CC(C)(C)OC(=O)C(C)(C)SC1=C(C=C(Cl)C=N1)[N](=O)=O
C13H17ClN2O4S
CC(C)(C)OC(=O)C(C)(C)SC1=NC=C(C=C1[N+](=O)[O-])Cl
tert-butyl 2-(5-chloro-3-nitropyridin-2-yl)sulfanyl-2-methylpropanoate
tert-butyl 2-[(5-chloro-3-nitropyridin-2-yl)sulfanyl]-2-methylpropanoate
null
{"ep":2,"jp":1,"us":2}
null
InChI=1S/C34H20ClN3/c35-26-15-16-31-29(20-26)28-18-23-9-3-4-10-24(23)19-32(28)38(31)34-36-30-12-6-5-11-27(30)33(37-34)25-14-13-21-7-1-2-8-22(21)17-25/h1-20H
AQHOZAJNXZNSEP-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)C3=NC(=NC4=CC=CC=C43)N5C6=C(C=C(C=C6)Cl)C7=CC8=CC=CC=C8C=C75
C34H20ClN3
C1=CC=C2C=C(C=CC2=C1)C3=NC(=NC4=CC=CC=C43)N5C6=C(C=C(C=C6)Cl)C7=CC8=CC=CC=C8C=C75
2-chloro-5-(4-naphthalen-2-ylquinazolin-2-yl)benzo[b]carbazole
2-{2-chloro-5H-benzo[b]carbazol-5-yl}-4-(naphthalen-2-yl)quinazoline
null
null
null
InChI=1S/C16H7F5N4OS3/c17-9-10(18)12(20)14(13(21)11(9)19)26-16-23-15(22)24-29(25-16)8-4-3-7(28-8)6-2-1-5-27-6/h1-5H,(H2,22,23,24,25)
AQHSCLILDITPIL-UHFFFAOYSA-N
NC1=NC(OC2=C(F)C(F)=C(F)C(F)=C2F)=N[S](=N1)C1=CC=C(S1)C1=CC=CS1
C16H7F5N4OS3
null
null
1-{[2,2'-bithiophen]-5-yl}-5-(2,3,4,5,6-pentafluorophenoxy)-1λ⁴,2,4,6-thiatriazin-3-amine
null
null
null
InChI=1S/C20H27N3O/c24-22-19-21-18-4-2-1-3-17(18)20(15-7-8-15,12-11-14-5-6-14)13-23(19)16-9-10-16/h1-4,14-16,24H,5-13H2,(H,21,22)/t20-/m1/s1
AQHUJUUCKKFJCU-HXUWFJFHSA-N
ON=C1NC2=CC=CC=C2[C@](CCC2CC2)(CN1C1CC1)C1CC1
C20H27N3O
ON=C1NC2=CC=CC=C2C(CCC2CC2)(CN1C1CC1)C1CC1
null
N-[(5R)-3,5-dicyclopropyl-5-(2-cyclopropylethyl)-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-ylidene]hydroxylamine
null
null
null
InChI=1S/C17H15ClN4/c18-7-2-1-4-14-12-22(17-20-8-3-9-21-17)16-6-5-13(11-19)10-15(14)16/h3,5-6,8-10,12H,1-2,4,7H2
AQHUKHPQIAUPFF-UHFFFAOYSA-N
ClCCCCC1=CN(C2=CC=C(C=C12)C#N)C1=NC=CC=N1
C17H15ClN4
null
null
3-(4-chlorobutyl)-1-(pyrimidin-2-yl)-1H-indole-5-carbonitrile
null
null
null
InChI=1S/4C8H8O3.Hf/c4*9-7(8(10)11)6-4-2-1-3-5-6;/h4*1-5,7,9H,(H,10,11);/q;;;;+4/p-4
AQHVBYWRVJRSSP-UHFFFAOYSA-J
C1=CC=C(C=C1)C(C(=O)[O-])O.C1=CC=C(C=C1)C(C(=O)[O-])O.C1=CC=C(C=C1)C(C(=O)[O-])O.C1=CC=C(C=C1)C(C(=O)[O-])O.[Hf+4]
C32H28HfO12
C1=CC=C(C=C1)C(C(=O)[O-])O.C1=CC=C(C=C1)C(C(=O)[O-])O.C1=CC=C(C=C1)C(C(=O)[O-])O.C1=CC=C(C=C1)C(C(=O)[O-])O.[Hf+4]
hafnium(4+);2-hydroxy-2-phenylacetate
2,7,8,11-tetraoxo-3,7,8,12-tetraphenyl-1λ³-oxa-4λ³,6λ³-dioxa-6λ³,9λ³-dioxa-9λ³-oxa-10λ³-oxa-13λ³-oxa-5-hafnadispiro[4.4⁵.4⁵.4⁵]heptadecane-5,5,5,5-tetrakis(ylium)-1,6,9,10-tetraide
null
null
null
InChI=1S/C27H30N4O/c1-19(2)30-16-14-27(15-17-30)28-26(29-31(27)24-12-8-20(3)9-13-24)25(32)23-11-10-21-6-4-5-7-22(21)18-23/h4-13,18-19H,14-17H2,1-3H3,(H,28,29)
AQHWBRNHTUBSQU-UHFFFAOYSA-N
CC(C)N1CCC2(CC1)NC(=NN2C1=CC=C(C)C=C1)C(=O)C1=CC2=C(C=CC=C2)C=C1
C27H30N4O
null
null
1-(4-methylphenyl)-3-(naphthalene-2-carbonyl)-8-(propan-2-yl)-1,2,4,8-tetraazaspiro[4.5]dec-2-ene
null
null
null
InChI=1S/C18H12F5N3O4/c19-16(20)28-11-5-10(6-12(7-11)30-18(21,22)23)15-25-26(17(27)29-15)14-3-4-24-8-13(14)9-1-2-9/h3-9,16H,1-2H2
AQHYCSHNBNBHHR-UHFFFAOYSA-N
FC(F)OC1=CC(=CC(OC(F)(F)F)=C1)C1=NN(C(=O)O1)C1=CC=NC=C1C1CC1
C18H12F5N3O4
null
null
3-(3-cyclopropylpyridin-4-yl)-5-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C19H18F4N4/c1-18(2,3)13-5-4-12(16(20)9-13)8-14-15(19(21,22)23)10-24-11-17(14)27-25-6-7-26-27/h4-7,9-11H,8H2,1-3H3
AQHYZRZBRBKUHM-UHFFFAOYSA-N
CC(C)(C)C1=CC(F)=C(CC2=C(C=NC=C2N2N=CC=N2)C(F)(F)F)C=C1
C19H18F4N4
null
null
4-[(4-tert-butyl-2-fluorophenyl)methyl]-3-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C26H21F3O3S/c1-4-6-7-15-8-9-17(19(27)13-15)26(30)32-20-11-10-16-18-12-14(3)23(31-5-2)22(29)25(18)33-24(16)21(20)28/h4,8-13H,1,5-7H2,2-3H3
AQHZHBYGYYCBME-UHFFFAOYSA-N
CCOC1=C(C)C=C2C(SC3=C(F)C(OC(=O)C4=C(F)C=C(CCC=C)C=C4)=CC=C23)=C1F
C26H21F3O3S
null
null
11-ethoxy-6,10-difluoro-12-methyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl 4-(but-3-en-1-yl)-2-fluorobenzoate
null
null
null
InChI=1S/C15H14Cl2O/c1-15(18-2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10H,1-2H3
AQIBMIBCXOWXEI-UHFFFAOYSA-N
COC(C)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
C15H14Cl2O
COC(C)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
1-chloro-4-[1-(4-chlorophenyl)-1-methoxyethyl]benzene
1-chloro-4-[1-(4-chlorophenyl)-1-methoxyethyl]benzene
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001167","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000369",...
{"us":1}
null
InChI=1S/C18H16ClN5O3/c1-9-12(17(26)23(2)22-9)15(25)13-18(27)24(11-5-3-4-8-20-11)14(10-6-7-10)16(19)21-13/h3-5,8,10,26H,6-7H2,1-2H3
AQIBXEKXMFCNAS-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=NC(Cl)=C(C3CC3)N(C3=CC=CC=N3)C2=O)=C1O
C18H16ClN5O3
null
null
5-chloro-6-cyclopropyl-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-(pyridin-2-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C45H53NO14S/c1-29-20-22-35(23-21-29)61(50,51)56-28-36-39(49)41(38(46-30(2)47)44(52-4)58-36)60-45-43(57-31(3)48)42(55-26-34-18-12-7-13-19-34)40(54-25-33-16-10-6-11-17-33)37(59-45)27-53-24-32-14-8-5-9-15-32/h5-23,36-45,49H,24-28H2,1-4H3,(H,46,47)/t36-,37-,38-,39-,40+,41-,42+,43-,44-,45+/m1/s1
AQIFAPQVUAOIPO-VMPAZXHPSA-N
CO[C@@H]1O[C@H](CO[S](=O)(=O)C2=CC=C(C)C=C2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H]2OC(C)=O)[C@H]1NC(C)=O
C45H53NO14S
COC1OC(COS(=O)(=O)C2=CC=C(C)C=C2)C(O)C(OC2OC(COCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C2OC(C)=O)C1NC(C)=O
null
(2R,3R,4S,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-{[(4-methylbenzenesulfonyl)oxy]methyl}oxan-4-yl]oxy}oxan-3-yl acetate
null
null
null
InChI=1S/C23H20F2N4O2/c1-14-2-6-16(7-3-14)21-27-23-26-11-10-18(29(23)28-21)17-8-9-19(31-22(24)25)20(12-17)30-13-15-4-5-15/h2-3,6-12,15,22H,4-5,13H2,1H3
AQIHCPUEDAGNLA-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NN2C(=N1)N=CC=C2C1=CC(OCC2CC2)=C(OC(F)F)C=C1
C23H20F2N4O2
null
null
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
null
null
null
InChI=1S/C40H58O2/c1-29(17-13-14-19-32(4)24-38-34(6)26-36(42)28-40(38,9)10)16-11-12-18-30(2)20-15-21-31(3)22-23-37-33(5)25-35(41)27-39(37,7)8/h11-24,26,33,35-38,41-42H,25,27-28H2,1-10H3/b12-11+,17-13+,19-14+,20-15+,23-22+,29-16+,30-18+,31-21+,32-24+
AQIJWIVQAUFDOG-XRUHARDYSA-N
CC1CC(O)CC(C)(C)C1\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C\C(\C)=C\C1C(C)=CC(O)CC1(C)C
C40H58O2
CC1CC(O)CC(C)(C)C1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=CC(C)=CC1C(C)=CC(O)CC1(C)C
null
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol
null
null
null
InChI=1S/C14H20O6/c1-4-18-13(17)9-7-5-6(8(9)12(15)16)10-11(7)20-14(2,3)19-10/h6-11H,4-5H2,1-3H3,(H,15,16)/t6-,7+,8-,9-,10-,11+/m1/s1
AQIKFKMUQOGMBY-ROPSDMIESA-N
[H][C@@]12C[C@@]([H])([C@H]([C@@H]1C(O)=O)C(=O)OCC)[C@]1([H])OC(C)(C)O[C@]21[H]
C14H20O6
null
null
(1S,2S,6R,7R,8R,9R)-9-(ethoxycarbonyl)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.0²,⁶]decane-8-carboxylic acid
null
null
null
InChI=1S/C21H29ClN6O8/c1-7-27(11-14-8-9-15(22)23-10-14)16(12-28(33)34)26(6)20(32)36-18(17(30)25-24-13(2)29)35-19(31)21(3,4)5/h8-10,12,18H,7,11H2,1-6H3,(H,24,29)(H,25,30)/b16-12-
AQIKXPQEQNDZEK-VBKFSLOCSA-N
CCN(CC1=CN=C(Cl)C=C1)C(=C/[N](=O)=O)\N(C)C(=O)OC(OC(=O)C(C)(C)C)C(=O)NNC(C)=O
C21H29ClN6O8
null
null
(N'-acetylhydrazinecarbonyl)({[(E)-1-{[(6-chloropyridin-3-yl)methyl](ethyl)amino}-2-nitroethenyl](methyl)carbamoyl}oxy)methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C17H13BrCl2N2O3/c18-12-4-2-1-3-10(12)11-8-21-16(23)15(11)17(24)22-25-9-5-6-13(19)14(20)7-9/h1-7,11,15H,8H2,(H,21,23)(H,22,24)
AQIRMGKYTXBZFE-UHFFFAOYSA-N
ClC1=C(Cl)C=C(ONC(=O)C2C(CNC2=O)C2=C(Br)C=CC=C2)C=C1
C17H13BrCl2N2O3
null
null
4-(2-bromophenyl)-N-(3,4-dichlorophenoxy)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C22H25FN2O5/c1-2-3-4-5-8-20(26)29-16-13-24-21(25-14-16)15-9-10-18(17(23)12-15)30-22(27)19-7-6-11-28-19/h9-10,12-14,19H,2-8,11H2,1H3
AQIRUMFPOQGZBM-UHFFFAOYSA-N
CCCCCCC(=O)OC1=CN=C(N=C1)C1=CC(F)=C(OC(=O)C2CCCO2)C=C1
C22H25FN2O5
null
null
2-fluoro-4-[5-(heptanoyloxy)pyrimidin-2-yl]phenyl oxolane-2-carboxylate
null
null
null
InChI=1S/C20H19ClF5N3OS2/c1-3-9-28-15(32-11-19(22,23)20(24,25)26)8-6-13(17(28)30)16-18(31-4-2)29-10-12(21)5-7-14(29)27-16/h5-8,10H,3-4,9,11H2,1-2H3
AQIVGUBUXXDQKO-UHFFFAOYSA-N
CCCN1C(SCC(F)(F)C(F)(F)F)=CC=C(C2=C(SCC)N3C=C(Cl)C=CC3=N2)C1=O
C20H19ClF5N3OS2
null
null
3-[6-chloro-3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-6-[(2,2,3,3,3-pentafluoropropyl)sulfanyl]-1-propyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C65H61NO/c1-61(2)36-38-63(5,6)58-51(61)31-20-33-54(58)66(55-34-21-32-52-59(55)64(7,8)39-37-62(52,3)4)56-41-53-48(40-49(56)47-29-19-28-46-45-27-16-18-35-57(45)67-60(46)47)44-26-15-17-30-50(44)65(53,42-22-11-9-12-23-42)43-24-13-10-14-25-43/h9-35,40-41H,36-39H2,1-8H3
AQIWJTGNUGTUME-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=C(C=CC=C12)N(C1=C2C(=CC=C1)C(C)(C)CCC2(C)C)C1=C(C=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1
C65H61NO
null
null
3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-9,9-diphenyl-N,N-bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-9H-fluoren-2-amine
null
null
null
InChI=1S/C26H25F5N6OS/c1-4-19-22(23(25(30)31)32-35(19)2)15-10-16(24(28)29)21(11-18(15)27)39-12-17-14(13-8-9-13)6-5-7-20(17)37-26(38)36(3)33-34-37/h5-7,10-11,13,24-25H,4,8-9,12H2,1-3H3
AQJAFAWOOJZJRO-UHFFFAOYSA-N
CCC1=C(C(=NN1C)C(F)F)C1=CC(C(F)F)=C(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1F
C26H25F5N6OS
null
null
1-[3-cyclopropyl-2-({[2-(difluoromethyl)-4-[3-(difluoromethyl)-5-ethyl-1-methyl-1H-pyrazol-4-yl]-5-fluorophenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H6BrFN6O2/c14-8-5-18-13(19-6-8)22-11-7(3-15)1-2-17-10(11)12-20-9(4-16)21-23-12/h1-2,5-6H,3H2
AQJFWVQETKQKIW-UHFFFAOYSA-N
FCC1=CC=NC(C2=NC(=NO2)C#N)=C1OC1=NC=C(Br)C=N1
C13H6BrFN6O2
null
null
5-{3-[(5-bromopyrimidin-2-yl)oxy]-4-(fluoromethyl)pyridin-2-yl}-1,2,4-oxadiazole-3-carbonitrile
null
null
null
InChI=1S/C28H31FN6O3S/c1-4-11-33-22-13-21(32-25(22)27(37)35(17(2)3)28(33)38)18-8-10-24(31-14-18)34(16-20-6-5-12-39-20)26(36)19-7-9-23(29)30-15-19/h7-10,13-15,17,20,32H,4-6,11-12,16H2,1-3H3
AQJIKTOPCHOGLM-UHFFFAOYSA-N
CCCN1C2=C(NC(=C2)C2=CN=C(C=C2)N(CC2CCCS2)C(=O)C2=CN=C(F)C=C2)C(=O)N(C(C)C)C1=O
C28H31FN6O3S
CCCN1C2=C(NC(=C2)C2=CN=C(C=C2)N(CC2CCCS2)C(=O)C2=CN=C(F)C=C2)C(=O)N(C(C)C)C1=O
null
N-{5-[2,4-dioxo-3-(propan-2-yl)-1-propyl-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidin-6-yl]pyridin-2-yl}-6-fluoro-N-[(thiolan-2-yl)methyl]pyridine-3-carboxamide
null
null
null
InChI=1S/C21H19N3O4/c1-3-27-21(26)16-13-22-19(15-9-5-4-6-10-15)24-20(16)28-18-12-8-7-11-17(18)23-14(2)25/h4-13H,3H2,1-2H3,(H,23,25)
AQJIRUOGSLPYPT-UHFFFAOYSA-N
CCOC(=O)C1=CN=C(N=C1OC1=C(NC(C)=O)C=CC=C1)C1=CC=CC=C1
C21H19N3O4
CCOC(=O)C1=CN=C(N=C1OC1=C(NC(C)=O)C=CC=C1)C1=CC=CC=C1
ethyl 4-(2-acetamidophenoxy)-2-phenylpyrimidine-5-carboxylate
ethyl 4-(2-acetamidophenoxy)-2-phenylpyrimidine-5-carboxylate
{"alternativeParents":["CHEMONTID:0001846","CHEMONTID:0002415","CHEMONTID:0004506","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002463","...
null
null
InChI=1S/C22H25NO2S/c1-15-9-11-23(12-10-15)22(20-4-3-13-26-20)21-18-14-17(25-2)7-5-16(18)6-8-19(21)24/h3-8,13-15,22,24H,9-12H2,1-2H3
AQJMJBANIMUGDQ-UHFFFAOYSA-N
CC1CCN(CC1)C(C2=CC=CS2)C3=C(C=CC4=C3C=C(C=C4)OC)O
C22H25NO2S
COc1ccc2ccc(O)c(C(c3cccs3)N3CCC(C)CC3)c2c1
7-methoxy-1-[(4-methylpiperidin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol
7-methoxy-1-[(4-methylpiperidin-1-yl)(thiophen-2-yl)methyl]naphthalen-2-ol
null
null
null
InChI=1S/C10H17Cl2NO2/c1-10(2,3)15-9(14)13(12)8-6-4-5-7(8)11/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
AQJNBYLVGLXCQA-HGXVMFPFSA-N
CC(C)(C)OC(=O)N(Cl)[C@H]1CCC[C@H]1Cl
C10H17Cl2NO2
null
null
tert-butyl N-chloro-N-[(1S,2R)-2-chlorocyclopentyl]carbamate
null
null
null
InChI=1S/C34H35Cl2FN2O4.C2HF3O2/c35-25-15-24(16-26(36)17-25)32(23-5-2-1-3-6-23)38-13-10-21(11-14-38)20-43-31-19-29(37)28(18-27(31)22-8-9-22)33(40)39-12-4-7-30(39)34(41)42;3-2(4,5)1(6)7/h1-3,5-6,15-19,21-22,30,32H,4,7-14,20H2,(H,41,42);(H,6,7)/t30-,32?;/m0./s1
AQJOGWRJDQGJHY-XLTFRVPHSA-N
C1C[C@H](N(C1)C(=O)C2=C(C=C(C(=C2)C3CC3)OCC4CCN(CC4)C(C5=CC=CC=C5)C6=CC(=CC(=C6)Cl)Cl)F)C(=O)O.C(=O)(C(F)(F)F)O
C36H36Cl2F4N2O6
C1CC(N(C1)C(=O)C2=C(C=C(C(=C2)C3CC3)OCC4CCN(CC4)C(C5=CC=CC=C5)C6=CC(=CC(=C6)Cl)Cl)F)C(=O)O.C(=O)(C(F)(F)F)O
(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
(2S)-1-[5-cyclopropyl-4-({1-[(3,5-dichlorophenyl)(phenyl)methyl]piperidin-4-yl}methoxy)-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid; trifluoroacetic acid
null
null
null
InChI=1S/C21H37N3O3S/c1-16(2)24(17(3)4)21(25)19-11-10-12-20(15-19)22-13-8-7-9-14-23-28(26,27)18(5)6/h10-12,15-18,22-23H,7-9,13-14H2,1-6H3
AQJPRYSEKNYVLP-UHFFFAOYSA-N
CC(C)N(C(C)C)C(=O)C1=CC(=CC=C1)NCCCCCNS(=O)(=O)C(C)C
C21H37N3O3S
CC(C)N(C(C)C)C(=O)C1=CC(=CC=C1)NCCCCCNS(=O)(=O)C(C)C
N,N-di(propan-2-yl)-3-[5-(propan-2-ylsulfonylamino)pentylamino]benzamide
N,N-bis(propan-2-yl)-3-{[5-(propane-2-sulfonamido)pentyl]amino}benzamide
null
{"us":1}
null
InChI=1S/C29H28N2O4/c1-2-33-28(32)19-25-23-17-26-27(35-20-34-26)18-24(23)29(30-15-13-21-9-5-3-6-10-21)31(25)16-14-22-11-7-4-8-12-22/h3-12,17-19H,2,13-16,20H2,1H3/b25-19+,30-29?
AQJRDNUIQBMTBE-CIKSRDOSSA-N
CCOC(=O)\C=C1\N(CCC2=CC=CC=C2)C(=NCCC2=CC=CC=C2)C2=CC3=C(OCO3)C=C12
C29H28N2O4
null
null
ethyl 2-[(5E)-6-(2-phenylethyl)-7-[(2-phenylethyl)imino]-2H,5H,6H,7H-[1,3]dioxolo[4,5-f]isoindol-5-ylidene]acetate
null
null
null
InChI=1S/C17H15FN2O3S/c1-4-20-17(22)14(15(9(2)19-20)23-10(3)21)13-11-7-5-6-8-12(11)24-16(13)18/h5-8H,4H2,1-3H3
AQJULHLSPBFUFJ-UHFFFAOYSA-N
CCN1N=C(C)C(OC(C)=O)=C(C2=C(F)SC3=CC=CC=C23)C1=O
C17H15FN2O3S
null
null
1-ethyl-5-(2-fluoro-1-benzothiophen-3-yl)-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C9H8F2O4/c1-15-8(9(13)14)6-4(10)2-3-5(12)7(6)11/h2-3,8,12H,1H3,(H,13,14)
AQJVOENVEIJYJL-UHFFFAOYSA-N
COC(C1=C(C=CC(=C1F)O)F)C(=O)O
C9H8F2O4
COC(C1=C(C=CC(=C1F)O)F)C(=O)O
2-(2,6-difluoro-3-hydroxyphenyl)-2-methoxyacetic acid
2-(2,6-difluoro-3-hydroxyphenyl)-2-methoxyacetic acid
null
{"ca":1,"ep":2,"jp":2,"tw":1,"us":2,"wo":2}
null
InChI=1S/C18H13Cl2F3O3S/c1-8-2-4-12(24)15(16(8)25)11-6-9(10-7-14(19)27-17(10)20)3-5-13(11)26-18(21,22)23/h3,5-8,25H,2,4H2,1H3
AQJXBQAHESTUTR-UHFFFAOYSA-N
CC1CCC(=O)C(=C1O)C1=C(OC(F)(F)F)C=CC(=C1)C1=C(Cl)SC(Cl)=C1
C18H13Cl2F3O3S
null
null
2-[5-(2,5-dichlorothiophen-3-yl)-2-(trifluoromethoxy)phenyl]-3-hydroxy-4-methylcyclohex-2-en-1-one
null
null
null
InChI=1S/C24H35N7O2/c1-4-5-13-31-18(19-17-7-6-12-26-22(17)28-21(25)20(19)29-31)8-9-24(33)10-14-30(15-11-24)23(32)27-16(2)3/h6-7,12,16,33H,4-5,8-11,13-15H2,1-3H3,(H,27,32)(H2,25,26,28)
AQJXYKSUHWQTLX-UHFFFAOYSA-N
CCCCN1N=C2C(=C1CCC1(O)CCN(CC1)C(=O)NC(C)C)C1=CC=CN=C1N=C2N
C24H35N7O2
null
null
4-(2-{4-amino-2-butyl-2H-pyrazolo[3,4-c]1,8-naphthyridin-1-yl}ethyl)-4-hydroxy-N-(propan-2-yl)piperidine-1-carboxamide
null
null
null
InChI=1S/C15H18N2O2/c1-19-15-8-13(3-2-10(15)9-16)17-11-4-5-12(17)7-14(18)6-11/h2-3,8,11-12,14,18H,4-7H2,1H3/t11-,12+,14+
AQKKXSDAHKLYQJ-IMRBUKKESA-N
[H][C@]12CC[C@]([H])(C[C@H](O)C1)N2C1=CC(OC)=C(C=C1)C#N
C15H18N2O2
null
null
4-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methoxybenzonitrile
null
null
null
InChI=1S/C24H29N3O4/c1-5-11-21-24(31-21,19-13-7-6-8-14-19)17(2)26-30-16-18-12-9-10-15-20(18)22(27-29-4)23(28)25-3/h6-10,12-15,21H,5,11,16H2,1-4H3,(H,25,28)/b26-17+,27-22+
AQKPBMPWIZOMGJ-PSCOILDVSA-N
CCCC1OC1(\C(C)=N\OCC1=C(C=CC=C1)C(=N/OC)\C(=O)NC)C1=CC=CC=C1
C24H29N3O4
CCCC1OC1(C(C)=NOCC1=C(C=CC=C1)C(=NOC)C(=O)NC)C1=CC=CC=C1
null
(2E)-2-(methoxyimino)-N-methyl-2-[2-({[(E)-[1-(2-phenyl-3-propyloxiran-2-yl)ethylidene]amino]oxy}methyl)phenyl]acetamide
null
null
null
InChI=1S/C19H30N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12,14,16,20H,4-11H2,1-3H3,(H,23,24)/t12-,14-,16-/m0/s1
AQKPVUIAEWHKEQ-NOLJZWGESA-N
CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@@H](CC2=C1CCCC2)C(=O)O
C19H30N2O5
CCCC(C(=O)OCC)NC(C)C(=O)N1C(CC2=C1CCCC2)C(=O)O
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid
(2S)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-2,3,4,5,6,7-hexahydro-1H-indole-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0004148","CHEMONTID:0002309","CHEMONTID:0000211","CHEMONTID:0000324","CHEMONTID:0000346","CHEMONTID:0001664","CHEMONTID:0000091","CHEMONTID:0001238","CHEMONTID:0004176","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000183...
{"cn":6,"ep":3,"hk":1,"in":2,"jp":2,"nz":2,"pl":3,"si":2,"us":2,"za":2}
null
InChI=1S/C16H18F4N2O3S2/c1-3-5-10-8-12(27(23,24)4-2)14(26-10)11-6-7-13(22-21-11)25-9-16(19,20)15(17)18/h6-8,15H,3-5,9H2,1-2H3
AQKQATXFYHUQMG-UHFFFAOYSA-N
CCCC1=CC(=C(S1)C1=CC=C(OCC(F)(F)C(F)F)N=N1)[S](=O)(=O)CC
C16H18F4N2O3S2
null
null
3-[3-(ethanesulfonyl)-5-propylthiophen-2-yl]-6-(2,2,3,3-tetrafluoropropoxy)pyridazine
null
null
null
InChI=1S/C31H37NO4/c1-22(2)8-6-19-36-30(27-14-10-23(3)24(4)20-27)31(33)32-17-16-26-13-15-28(29(21-26)34-5)35-18-7-9-25-11-12-25/h10,13-15,20-22,25,30H,11-12,16-19H2,1-5H3,(H,32,33)
AQKQBZCHQNNRTK-UHFFFAOYSA-N
COC1=C(OCC#CC2CC2)C=CC(CCNC(=O)C(OCC#CC(C)C)C2=CC(C)=C(C)C=C2)=C1
C31H37NO4
null
null
N-(2-{4-[(3-cyclopropylprop-2-yn-1-yl)oxy]-3-methoxyphenyl}ethyl)-2-(3,4-dimethylphenyl)-2-[(4-methylpent-2-yn-1-yl)oxy]acetamide
null
null
null
InChI=1S/C78H122N22O28S/c1-38(2)62(77(127)86-34-61(112)113)99-76(126)55(37-129)98-75(125)53(35-101)96-68(118)47(23-25-59(108)109)89-66(116)44(16-8-11-27-80)87-65(115)45(17-9-12-28-81)88-74(124)54(36-102)97-78(128)63(39(3)103)100-73(123)49(30-41-18-20-42(104)21-19-41)93-72(122)52(33-60(110)111)95-71(121)51(32-58(85)107)...
AQKRIFMNVBPUQT-QUUWGUJMSA-N
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)NCC(O)=O
C78H122N22O28S
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-3-carbamoyl-2-[(2S)-2,6-diaminohexanamido]propanamido]butanamido]-3-phenylpropanamido]propanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-hydroxypropanami...
null
null
null
InChI=1S/C25H39N7O13S/c1-13(46)26-8-2-3-17(34)27-9-18(35)31-15(5-7-21(39)40)25(45)32-16(12-33)24(44)28-10-19(36)30-14(4-6-20(37)38)23(43)29-11-22(41)42/h14-16,33H,2-12H2,1H3,(H,26,46)(H,27,34)(H,28,44)(H,29,43)(H,30,36)(H,31,35)(H,32,45)(H,37,38)(H,39,40)(H,41,42)/t14-,15-,16-/m0/s1
AQKUOWCPHVKDOD-JYJNAYRXSA-N
CC(=S)NCCCC(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)NCC(O)=O
C25H39N7O13S
null
null
(4S)-4-{[(1S)-1-[({[(1S)-3-carboxy-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-4-[2-(4-ethanethioamidobutanamido)acetamido]butanoic acid
null
null
null
InChI=1S/C21H16FNO2/c1-23-21(25)19-8-3-2-7-18(19)14-9-11-15(12-10-14)20(24)16-5-4-6-17(22)13-16/h2-13H,1H3,(H,23,25)
AQKZAUVQATUYEQ-UHFFFAOYSA-N
CNC(=O)C1=C(C=CC=C1)C1=CC=C(C=C1)C(=O)C1=CC(F)=CC=C1
C21H16FNO2
null
null
4'-(3-fluorobenzoyl)-N-methyl-[1,1'-biphenyl]-2-carboxamide
null
null
null