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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C21H29ClFN5/c1-4-17(23)19-26-20(24)28-21(27-19)25-13(3)15-10-12(2)18(16(22)11-15)14-8-6-5-7-9-14/h10-11,13-14,17H,4-9H2,1-3H3,(H3,24,25,26,27,28)
ALGJTTWGDGVMKP-UHFFFAOYSA-N
CCC(F)C1=NC(NC(C)C2=CC(C)=C(C3CCCCC3)C(Cl)=C2)=NC(N)=N1
C21H29ClFN5
null
null
N2-[1-(3-chloro-4-cyclohexyl-5-methylphenyl)ethyl]-6-(1-fluoropropyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C15H10ClF4N3O2S/c16-11-9(8-4-2-1-3-5-8)6-10-13(12(11)17)21-22-14(10)23-26(24,25)7-15(18,19)20/h1-6H,7H2,(H2,21,22,23)
ALGKBSOISFQNSS-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(C(=C3C(=C2)C(=NN3)NS(=O)(=O)CC(F)(F)F)F)Cl
C15H10ClF4N3O2S
C1=CC=C(C=C1)C2=C(C(=C3C(=C2)C(=NN3)NS(=O)(=O)CC(F)(F)F)F)Cl
N-(6-chloro-7-fluoro-5-phenyl-1H-indazol-3-yl)-2,2,2-trifluoroethanesulfonamide
N-(6-chloro-7-fluoro-5-phenyl-1H-indazol-3-yl)-2,2,2-trifluoroethane-1-sulfonamide
{"alternativeParents":["CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0004439","CHEMONTID:0002279","CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0001027","CHEMONTID:0001516","CHEMONTID:0001517","CHEMONTID:000027...
{"ep":1,"fr":1,"jp":1,"us":5}
null
InChI=1S/C11H14BrFN2O/c12-11-2-1-9(13)10(15-11)7-14-8-3-5-16-6-4-8/h1-2,8,14H,3-7H2
ALGMIPNXZVDVDH-UHFFFAOYSA-N
C1COCCC1NCC2=C(C=CC(=N2)Br)F
C11H14BrFN2O
C1COCCC1NCC2=C(C=CC(=N2)Br)F
N-[(6-bromo-3-fluoro-2-pyridinyl)methyl]oxan-4-amine
N-[(6-bromo-3-fluoropyridin-2-yl)methyl]oxan-4-amine
{"alternativeParents":["CHEMONTID:0003971","CHEMONTID:0003899","CHEMONTID:0004532","CHEMONTID:0002012","CHEMONTID:0001031","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"...
{"jp":1,"us":2,"wo":1}
null
InChI=1S/C60H73N30O30P5/c61-47-41-51(71-13-67-47)85(17-75-41)36-2-24(29(7-91)110-36)116-122(97,98)106-9-31-25(3-37(112-31)86-18-76-42-48(62)68-14-72-52(42)86)118-123(99,100)107-10-32-26(4-38(113-32)87-19-77-43-49(63)69-15-73-53(43)87)119-124(101,102)108-11-33-27(5-39(114-33)88-20-78-44-50(64)70-16-74-54(44)88)120-125(1...
ALGVJANUDXKVQG-ZXGBJCDPSA-N
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N2C=NC3=C(N)N=CN=C23)N2C=NC3=C(N)N=CN=C23)N2C=NC3=C(N)N=CN=C23)N2C=NC3=C(N)N=CN=C23)N2C=NC3=C2N...
C60H73N30O30P5
null
null
{[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-2-{[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-3-yl]oxy}(hydrox...
null
null
null
InChI=1S/C24H18ClF7N4O3S/c1-3-11-7-19(39-22(28)29)40-20(11)13-8-15(24(30,31)32)18(9-16(13)25)38-10-14-12(21(26)27)5-4-6-17(14)36-23(37)35(2)33-34-36/h4-9,21-22H,3,10H2,1-2H3
ALGVWRRAUAEHRJ-UHFFFAOYSA-N
CCC1=C(SC(OC(F)F)=C1)C1=CC(=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C24H18ClF7N4O3S
null
null
1-[2-({5-chloro-4-[5-(difluoromethoxy)-3-ethylthiophen-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H26FN2O3P/c1-14(2)24-20-9-6-17(11-15(20)5-10-21(24)25)23-28(4,26)13-16-12-18(27-3)7-8-19(16)22/h6-9,11-12,14H,5,10,13H2,1-4H3,(H,23,26)
ALGZSHAFNCSXJO-UHFFFAOYSA-N
COC1=CC=C(F)C(C[P](C)(=O)NC2=CC=C3N(C(C)C)C(=O)CCC3=C2)=C1
C21H26FN2O3P
null
null
6-({[(2-fluoro-5-methoxyphenyl)methyl](methyl)phosphoryl}amino)-1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C10H15NO/c1-2-3-6-10(11-9-12)7-4-5-8-10/h4-5H,2-3,6-8H2,1H3
ALHFJSLPMSJBMT-UHFFFAOYSA-N
CCCCC1(CC=CC1)N=C=O
C10H15NO
CCCCC1(CC=CC1)N=C=O
null
4-butyl-4-isocyanatocyclopent-1-ene
null
null
null
InChI=1S/C17H16ClNO3S/c1-2-12-19(13-17(20)14-6-4-3-5-7-14)23(21,22)16-10-8-15(18)9-11-16/h1,3-11,17,20H,12-13H2/t17-/m0/s1
ALHFYJDARFHEKT-KRWDZBQOSA-N
O[C@@H](CN(CC#C)[S](=O)(=O)C1=CC=C(Cl)C=C1)C1=CC=CC=C1
C17H16ClNO3S
null
null
4-chloro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-(prop-2-yn-1-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C18H19BrN2O/c1-4-8-20-12(3)17-9-13(5-2)11-21(17)16-7-6-14(19)10-15(16)18(20)22/h4,6-7,9-12H,1,5,8H2,2-3H3
ALHHEEYAYVEFJU-UHFFFAOYSA-N
CCC1=CN2C(=C1)C(C)N(CC=C)C(=O)C1=CC(Br)=CC=C21
C18H19BrN2O
null
null
12-bromo-4-ethyl-7-methyl-8-(prop-2-en-1-yl)-2,8-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-9-one
null
null
null
InChI=1S/C17H14F2N4O2S/c1-25-16-20-6-11(7-21-16)4-12-8-22-17(23-15(12)24)26-9-10-2-3-13(18)14(19)5-10/h2-3,5-8H,4,9H2,1H3,(H,22,23,24)
ALHPWRCPNMRSMP-UHFFFAOYSA-N
COC1=NC=C(C=N1)CC2=CN=C(NC2=O)SCC3=CC(=C(C=C3)F)F
C17H14F2N4O2S
COC1=NC=C(C=N1)CC2=CN=C(NC2=O)SCC3=CC(=C(C=C3)F)F
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
2-{[(3,4-difluorophenyl)methyl]sulfanyl}-5-[(2-methoxypyrimidin-5-yl)methyl]-3,4-dihydropyrimidin-4-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0001100","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0002202","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
{"wo":1,"ep":3,"us":3}
null
InChI=1S/C15H16N2O3S.HI/c1-10-8-12-14(9-13(10)20-7-3-5-16)21-11(2)17(12)6-4-15(18)19;/h8-9H,3-4,6-7H2,1-2H3;1H
ALHRDGMQCBXULE-UHFFFAOYSA-N
[I-].CC1=[N+](CCC(O)=O)C2=CC(C)=C(OCCC#N)C=C2S1
C15H17IN2O3S
null
null
3-(2-carboxyethyl)-6-(2-cyanoethoxy)-2,5-dimethyl-1,3-benzothiazol-3-ium iodide
null
null
null
InChI=1S/C54H86N12O19/c1-26(2)18-31(56)45(75)66-44(29(7)8)53(83)62-34(21-40(69)70)46(76)57-24-39(68)65-43(28(5)6)52(82)61-33(19-27(3)4)48(78)59-36(23-42(73)74)50(80)60-35(22-41(71)72)49(79)58-32(16-12-13-17-55)47(77)64-38(25-67)51(81)63-37(54(84)85)20-30-14-10-9-11-15-30/h9-11,14-15,26-29,31-38,43-44,67H,12-13,16-25,55...
ALHVHBJBMLKXAI-YMQGHICKSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C54H86N12O19
null
null
(3S)-3-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]-3-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]...
null
null
null
InChI=1S/C20H27N5O4/c1-13(26)8-6-7-11-25-18(28)16-17(24(2)20(25)29)23-19(22-16)21-12-15(27)14-9-4-3-5-10-14/h3-5,9-10,13,15,26-27H,6-8,11-12H2,1-2H3,(H2,21,22,23)
ALIGICFZNCZKLN-UHFFFAOYSA-N
CC(O)CCCCN1C(=O)N(C)C2=C(NC(NCC(O)C3=CC=CC=C3)=N2)C1=O
C20H27N5O4
CC(O)CCCCN1C(=O)N(C)C2=C(NC(NCC(O)C3=CC=CC=C3)=N2)C1=O
null
8-[(2-hydroxy-2-phenylethyl)amino]-1-(5-hydroxyhexyl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
null
null
null
InChI=1S/C24H20BrN3O3/c1-30-21-14-16(6-8-18(21)25)23(29)27-12-10-24(11-13-27)22-9-7-17(15-26)28(22)19-4-2-3-5-20(19)31-24/h2-9,14H,10-13H2,1H3
ALIHYBPDPKEIGP-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C(=O)N2CCC3(CC2)C4=CC=C(N4C5=CC=CC=C5O3)C#N)Br
C24H20BrN3O3
COC1=C(C=CC(=C1)C(=O)N2CCC3(CC2)C4=CC=C(N4C5=CC=CC=C5O3)C#N)Br
1-(4-bromo-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
1-(4-bromo-3-methoxybenzoyl)-8'-oxa-2'-azaspiro[piperidine-4,7'-tricyclo[7.4.0.0²,⁶]tridecane]-1'(13'),3',5',9',11'-pentaene-3'-carbonitrile
null
{"ep":1,"us":4}
null
InChI=1S/C19H19N3O.ClH/c1-2-5-16-14(4-1)15-6-3-7-17-18(15)19(16)20-22(17)9-8-21-10-12-23-13-11-21;/h1-7H,8-13H2;1H
ALIKKHYMYVPYKI-UHFFFAOYSA-N
Cl.C(CN1CCOCC1)N1N=C2C3=CC=CC=C3C3=CC=CC1=C23
C19H20ClN3O
null
null
10-[2-(morpholin-4-yl)ethyl]-9,10-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]pentadeca-1(14),2,4,6,8,11(15),12-heptaene hydrochloride
null
null
null
InChI=1S/C18H18FOP/c1-15(18(19)14-20)12-13-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14H,12-13H2,1H3/b18-15-
ALINYVNORBCEHB-SDXDJHTJSA-N
C\C(CCP(C1=CC=CC=C1)C1=CC=CC=C1)=C(\F)C=O
C18H18FOP
CC(CCP(C1=CC=CC=C1)C1=CC=CC=C1)=C(F)C=O
null
(2Z)-5-(diphenylphosphanyl)-2-fluoro-3-methylpent-2-enal
null
null
null
InChI=1S/C12H9F3N2O4S/c1-2-22(20,21)9-4-8-7(3-6(9)11(18)19)16-5-10(17-8)12(13,14)15/h3-5H,2H2,1H3,(H,18,19)
ALIOGPALEKMTGB-UHFFFAOYSA-N
CCS(=O)(=O)C1=CC2=NC(=CN=C2C=C1C(=O)O)C(F)(F)F
C12H9F3N2O4S
CCS(=O)(=O)C1=CC2=NC(=CN=C2C=C1C(=O)O)C(F)(F)F
7-ethylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylic acid
7-(ethanesulfonyl)-2-(trifluoromethyl)quinoxaline-6-carboxylic acid
null
null
null
InChI=1S/C18H18Br2N2/c1-11-7-15(19)8-12(2)17(11)21-5-6-22-18-13(3)9-16(20)10-14(18)4/h5-10H,1-4H3/b21-5+,22-6+
ALIOTFMHOXALCK-OXAZHYLESA-N
CC1=CC(Br)=CC(C)=C1\N=C\C=N\C1=C(C)C=C(Br)C=C1C
C18H18Br2N2
null
null
(1E,2E)-N1,N2-bis(4-bromo-2,6-dimethylphenyl)ethane-1,2-diimine
null
null
null
InChI=1S/C26H34ClF4N5OSi2/c1-34-23(27)20(21(33-34)25(30)31)26(37)35(17-8-9-17)13-15-10-18(36-14-16(12-32-36)24(28)29)22(39(5,6)7)19(11-15)38(2,3)4/h10-12,14,17,24-25H,8-9,13H2,1-7H3
ALITZKSQLHCNDB-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=CC(N3C=C(C=N3)C(F)F)=C(C(=C2)[Si](C)(C)C)[Si](C)(C)C)C2CC2)=C1Cl
C26H34ClF4N5OSi2
null
null
5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-({3-[4-(difluoromethyl)-1H-pyrazol-1-yl]-4,5-bis(trimethylsilyl)phenyl}methyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C15H14ClN3O2S/c16-11-4-2-1-3-9(11)7-18-13(20)12-10(8-19-14(12)21)15-17-5-6-22-15/h1-6,10,12H,7-8H2,(H,18,20)(H,19,21)
ALIWYIKQQMDKSW-UHFFFAOYSA-N
ClC1=C(CNC(=O)C2C(CNC2=O)C2=NC=CS2)C=CC=C1
C15H14ClN3O2S
null
null
N-[(2-chlorophenyl)methyl]-2-oxo-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C42H42N2O9/c1-2-34(28-7-4-3-5-8-28)39(29-9-13-31(45)14-10-29)30-11-15-32(16-12-30)53-26-25-51-24-23-50-21-6-22-52-33-17-18-35-36(27-33)42(49)44(41(35)48)37-19-20-38(46)43-40(37)47/h3-5,7-18,27,37,45H,2,6,19-26H2,1H3,(H,43,46,47)/b39-34-
ALJBFQNFXJPGLR-RSHGFABKSA-N
CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCOCCOCCCOC3=CC4=C(C=C3)C(=O)N(C4=O)C5CCC(=O)NC5=O)/C6=CC=CC=C6
C42H42N2O9
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCOCCOCCCOC3=CC4=C(C=C3)C(=O)N(C4=O)C5CCC(=O)NC5=O)C6=CC=CC=C6
2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]propoxy]isoindole-1,3-dione
2-(2,6-dioxopiperidin-3-yl)-5-{3-[2-(2-{4-[(1Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethoxy)ethoxy]propoxy}-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C22H26O4/c1-2-3-4-5-11-16-25-21(23)19-14-9-10-15-20(19)22(24)26-17-18-12-7-6-8-13-18/h6-10,12-15H,2-5,11,16-17H2,1H3
ALJDXNRRMJECDM-UHFFFAOYSA-N
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
C22H26O4
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
2-O-benzyl 1-O-heptyl benzene-1,2-dicarboxylate
1-benzyl 2-heptyl benzene-1,2-dicarboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0000321","CHEMONTID:0001238","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzyloxycarbonyl","Benzoate ester","Benzoyl","Carboxylic acid ester","Carboxylic acid derivative","Organic oxygen compound","Organic ox...
{"wo":3,"cn":4,"ep":1,"ca":1,"us":2}
null
InChI=1S/C17H15N5O2/c1-3-15(23)20-11-6-4-5-10(7-11)13-8-12-14(9-19-13)21-22-16(12)17(24)18-2/h3-9H,1H2,2H3,(H,18,24)(H,20,23)(H,21,22)
ALJOTXSWHPUTDE-UHFFFAOYSA-N
CNC(=O)C1=NNC2=CN=C(C=C21)C3=CC(=CC=C3)NC(=O)C=C
C17H15N5O2
CNC(=O)C1=NNC2=CN=C(C=C21)C3=CC(=CC=C3)NC(=O)C=C
N-methyl-5-[3-(prop-2-enoylamino)phenyl]-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
N-methyl-5-[3-(prop-2-enamido)phenyl]-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
null
null
null
InChI=1S/C14H35NO4Si3/c1-16-15-11-13(18-21(5,6)7)14(19-22(8,9)10)12-17-20(2,3)4/h11,13-14H,12H2,1-10H3/t13-,14+/m0/s1
ALJSKKFUUDIVIZ-UONOGXRCSA-N
CON=C[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C
C14H35NO4Si3
CON=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C
null
(5S,6R)-9,9-dimethyl-5,6-bis[(trimethylsilyl)oxy]-2,8-dioxa-3-aza-9-siladec-3-ene
null
null
null
InChI=1S/C21H20N4/c22-15-17(21-23-19-6-2-3-7-20(19)24-21)14-16-8-10-18(11-9-16)25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,24)
ALJUOQULICPSMT-UHFFFAOYSA-N
N#CC(=CC1=CC=C(C=C1)N1CCCCC1)C1=NC2=CC=CC=C2N1
C21H20N4
null
null
2-(1H-1,3-benzodiazol-2-yl)-3-[4-(piperidin-1-yl)phenyl]prop-2-enenitrile
null
null
null
InChI=1S/C21H17BrN6O4S2/c1-12(26-20(29)14-7-15(22)9-16(8-14)32-34(3,30)31)19-17(11-24)21(33-2)27-28(19)18-6-13(10-23)4-5-25-18/h4-9,12H,1-3H3,(H,26,29)/t12-/m1/s1
ALKFPGMLIXIZSC-GFCCVEGCSA-N
CSC1=NN(C([C@@H](C)NC(=O)C2=CC(O[S](C)(=O)=O)=CC(Br)=C2)=C1C#N)C1=CC(=CC=N1)C#N
C21H17BrN6O4S2
null
null
3-bromo-5-{[(1R)-1-[4-cyano-1-(4-cyanopyridin-2-yl)-3-(methylsulfanyl)-1H-pyrazol-5-yl]ethyl]carbamoyl}phenyl methanesulfonate
null
null
null
InChI=1S/C22H24O3/c1-3-24-21(23)14-19-13-20(25-15-17-9-5-4-6-10-17)12-18-11-7-8-16(2)22(18)19/h4-11,14,20H,3,12-13,15H2,1-2H3/b19-14+
ALKGQMHIPFWAFQ-XMHGGMMESA-N
CCOC(=O)/C=C/1\CC(CC2=CC=CC(=C21)C)OCC3=CC=CC=C3
C22H24O3
CCOC(=O)C=C1CC(CC2=CC=CC(=C21)C)OCC3=CC=CC=C3
ethyl (2E)-2-(8-methyl-3-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-ylidene)acetate
ethyl 2-[(1E)-3-(benzyloxy)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-ylidene]acetate
null
null
null
InChI=1S/C63H40N4/c1-2-13-48(14-3-1)61-64-62(66-63(65-61)58-40-50-15-5-6-16-52(50)54-18-8-9-19-55(54)58)49-32-30-45(31-33-49)43-24-22-41(23-25-43)42-26-28-44(29-27-42)46-34-37-51(38-35-46)67-59-21-11-10-20-56(59)57-39-36-47-12-4-7-17-53(47)60(57)67/h1-40H
ALKIHONKOWYMEE-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=C3C=CC=CC3=C12)C1=C2C=CC=CC2=C2C=CC=CC2=C1
C63H40N4
null
null
2-[4'-(4'-{11H-benzo[a]carbazol-11-yl}-[1,1'-biphenyl]-4-yl)-[1,1'-biphenyl]-4-yl]-4-(phenanthren-9-yl)-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C12H14O4/c1-6-8-5-16-12(13)9(8)7(2)11(15-4)10(6)14-3/h5H2,1-4H3
ALKJDLWFPJVOJQ-UHFFFAOYSA-N
COC1=C(OC)C(C)=C2C(=O)OCC2=C1C
C12H14O4
null
null
5,6-dimethoxy-4,7-dimethyl-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C21H22ClFN2O4S/c1-5-8-25-21(27)16(17(29-14(26)6-2)20(24-25)28-7-3)15-12-9-11(4)10-13(22)18(12)30-19(15)23/h9-10H,5-8H2,1-4H3
ALKLBCRMIUEFGL-UHFFFAOYSA-N
CCCN1N=C(OCC)C(OC(=O)CC)=C(C2=C(F)SC3=C(Cl)C=C(C)C=C23)C1=O
C21H22ClFN2O4S
null
null
5-(7-chloro-2-fluoro-5-methyl-1-benzothiophen-3-yl)-3-ethoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C16H11N5O3S/c1-9-21-13(8-25-9)15-14(3-12(7-18-15)23-10(2)22)24-16-19-5-11(4-17)6-20-16/h3,5-8H,1-2H3
ALKLHXVABZQHJV-UHFFFAOYSA-N
CC(=O)OC1=CC(OC2=NC=C(C=N2)C#N)=C(N=C1)C1=CSC(C)=N1
C16H11N5O3S
null
null
5-[(5-cyanopyrimidin-2-yl)oxy]-6-(2-methyl-1,3-thiazol-4-yl)pyridin-3-yl acetate
null
null
null
InChI=1S/C19H14F3NO7S2/c1-10-12(7-8-14(23-10)19(20,21)22)16(25)15-13(24)9-31(27,28)18(17(15)26)32(29,30)11-5-3-2-4-6-11/h2-8,18,26H,9H2,1H3
ALKPIVVINXXOFJ-UHFFFAOYSA-N
CC1=C(C=CC(=N1)C(F)(F)F)C(=O)C1=C(O)C([S](=O)(=O)C2=CC=CC=C2)[S](=O)(=O)CC1=O
C19H14F3NO7S2
null
null
6-(benzenesulfonyl)-5-hydroxy-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione
null
null
null
InChI=1S/C18H36N2/c1-16-9-8-10-17(2)20(16)14-13-19-15-18-11-6-4-3-5-7-12-18/h16-19H,3-15H2,1-2H3
ALKPZLKCBQEKKS-UHFFFAOYSA-N
CC1CCCC(C)N1CCNCC1CCCCCCC1
C18H36N2
null
null
(cyclooctylmethyl)[2-(2,6-dimethylpiperidin-1-yl)ethyl]amine
null
null
null
InChI=1S/C39H13F15O2/c40-29-25(16-2-1-3-18(8-16)37(46,47)48)33(44)35-27(31(29)42)21-11-14(4-6-23(21)55-35)15-5-7-24-22(12-15)28-32(43)30(41)26(34(45)36(28)56-24)17-9-19(38(49,50)51)13-20(10-17)39(52,53)54/h1-13H
ALKRARNDKKXCPA-UHFFFAOYSA-N
FC1=C2C3=CC(=CC=C3OC2=C(F)C(C2=CC(=CC=C2)C(F)(F)F)=C1F)C1=CC=C2OC3=C(F)C(C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)=C(F)C(F)=C3C2=C1
C39H13F15O2
null
null
12-{11-[3,5-bis(trifluoromethyl)phenyl]-10,12,13-trifluoro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-3,4,6-trifluoro-5-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C18H22FN3O5/c1-22(26-7-6-24-2)17-14(23)8-12-13(19)4-5-15(16(12)17)27-18-20-9-11(25-3)10-21-18/h4-5,9-10,14,17,23H,6-8H2,1-3H3
ALKUTNFFXLGKLO-UHFFFAOYSA-N
COCCON(C)C1C(O)CC2=C(F)C=CC(OC3=NC=C(OC)C=N3)=C12
C18H22FN3O5
null
null
4-fluoro-1-[(2-methoxyethoxy)(methyl)amino]-7-[(5-methoxypyrimidin-2-yl)oxy]-2,3-dihydro-1H-inden-2-ol
null
null
null
InChI=1S/C18H14N4/c1-12-7-8-22-16(9-12)21-18-15(17(22)19)10-14(11-20-18)13-5-3-2-4-6-13/h2-11,19H,1H3
ALKWVDHTZUPVCD-UHFFFAOYSA-N
CC1=CC2=NC3=C(C=C(C=N3)C4=CC=CC=C4)C(=N)N2C=C1
C18H14N4
CC1=CC2=NC3=C(C=C(C=N3)C4=CC=CC=C4)C(=N)N2C=C1
12-methyl-5-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine
12-methyl-5-phenyl-1,7,9-triazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,9,11,13-hexaen-2-imine
null
null
null
InChI=1S/C30H28N4O4/c1-14(35)15-9-10-20-17(11-15)24-25-18(13-32-29(25)36)23-16-7-5-6-8-21(16)34-27(23)26(24)33(20)22-12-19(31-3)28(37-4)30(34,2)38-22/h5-11,19,22,28,31H,12-13H2,1-4H3,(H,32,36)
ALKXERGERVDAGS-UHFFFAOYSA-N
CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C1C1=C(C4=CC(=CC=C4N21)C(C)=O)C1=C3CNC1=O
C30H28N4O4
null
null
11-acetyl-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14(28),15(19),20(27),21,23,25-nonaen-16-one
null
null
null
InChI=1S/C10H13N5O2S/c1-14(2)18(16,17)15-12-10(11-13-15)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
ALKYUSRRWWCAMU-UHFFFAOYSA-N
CN(C)[S](=O)(=O)N1N=NC(CC2=CC=CC=C2)=N1
C10H13N5O2S
null
null
5-benzyl-N,N-dimethyl-2H-1,2,3,4-tetrazole-2-sulfonamide
null
null
null
InChI=1S/C92H96O15S3/c1-8-14-38-90(39-15-9-2)71-47-59(80(93)77-23-20-44-108-77)26-32-65(71)68-35-29-62(50-74(68)90)83(96)86(99)105-56-102-53-89(7,54-103-57-106-87(100)84(97)63-30-36-69-66-33-27-60(81(94)78-24-21-45-109-78)48-72(66)91(40-16-10-3,41-17-11-4)75(69)51-63)55-104-58-107-88(101)85(98)64-31-37-70-67-34-28-61(8...
ALLCBCIXINIZSP-UHFFFAOYSA-N
CCCCC1(CCCC)C2=CC(=CC=C2C2=CC=C(C=C12)C(=O)C1=CC=CS1)C(=O)C(=O)OCOCC(C)(COCOC(=O)C(=O)C1=CC=C2C3=CC=C(C=C3C(CCCC)(CCCC)C2=C1)C(=O)C1=CC=CS1)COCOC(=O)C(=O)C1=CC=C2C3=CC=C(C=C3C(CCCC)(CCCC)C2=C1)C(=O)C1=CC=CS1
C92H96O15S3
CCCCC1(CCCC)C2=CC(=CC=C2C2=CC=C(C=C12)C(=O)C1=CC=CS1)C(=O)C(=O)OCOCC(C)(COCOC(=O)C(=O)C1=CC=C2C3=CC=C(C=C3C(CCCC)(CCCC)C2=C1)C(=O)C1=CC=CS1)COCOC(=O)C(=O)C1=CC=C2C3=CC=C(C=C3C(CCCC)(CCCC)C2=C1)C(=O)C1=CC=CS1
null
{3-[({2-[9,9-dibutyl-7-(thiophene-2-carbonyl)-9H-fluoren-2-yl]-2-oxoacetyl}oxy)methoxy]-2-{[({2-[9,9-dibutyl-7-(thiophene-2-carbonyl)-9H-fluoren-2-yl]-2-oxoacetyl}oxy)methoxy]methyl}-2-methylpropoxy}methyl 2-[9,9-dibutyl-7-(thiophene-2-carbonyl)-9H-fluoren-2-yl]-2-oxoacetate
null
null
null
InChI=1S/C23H37NO3/c1-7-10-11-19-18(15-23(4,5)6)21(27-22(25)26-14-8-2)17(9-3)20(24-19)16-12-13-16/h16H,7-15H2,1-6H3
ALLHAQXTUBEIPD-UHFFFAOYSA-N
CCCCC1=C(CC(C)(C)C)C(OC(=O)OCCC)=C(CC)C(=N1)C1CC1
C23H37NO3
null
null
2-butyl-6-cyclopropyl-3-(2,2-dimethylpropyl)-5-ethylpyridin-4-yl propyl carbonate
null
null
null
InChI=1S/C24H27F4N5O4/c1-23(2,8-10-34)32(15-36-3)21-12-16(11-20(25)33(21)35)19-7-9-29-22(31-19)30-17-5-4-6-18(13-17)37-14-24(26,27)28/h4-7,9,11-13,34H,8,10,14-15H2,1-3H3,(H,29,30,31)
ALLJRFPPHJESFO-UHFFFAOYSA-N
COCN(C1=CC(=CC(F)=[N]1=O)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1)C(C)(C)CCO
C24H27F4N5O4
null
null
2-fluoro-6-[(4-hydroxy-2-methylbutan-2-yl)(methoxymethyl)amino]-4-(2-{[3-(2,2,2-trifluoroethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C17H17IN6O3/c1-10-16(14-6-7-26-14)19-8-15(20-10)27-9-11-12(18)4-3-5-13(11)24-17(25)23(2)21-22-24/h3-5,8,14H,6-7,9H2,1-2H3
ALLLRUIKSOEFBF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C)=C(N=C2)C2CCO2)C(I)=CC=C1
C17H17IN6O3
null
null
1-[3-iodo-2-({[6-methyl-5-(oxetan-2-yl)pyrazin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H8O4.C5H11N.H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;1-2-4-6-5-3-1;;/h1-3H2,(H,7,8)(H,9,10);6H,1-5H2;1H3;/q;;;+2/p-2
ALLMOVAQRDIADP-UHFFFAOYSA-L
[NH3][Pt++]1([O-]C(=O)C2(CCC2)C(=O)[O-]1)[NH]1CCCCC1
C11H20N2O4Pt
null
null
null
null
null
null
InChI=1S/C20H16BrN3O3/c21-19-10-24-6-5-16(19)17(7-20(25)27-15-11-26-12-15)18(9-23)14-3-1-13(8-22)2-4-14/h1-6,10,15,17-18H,7,11-12H2/t17-,18+/m1/s1
ALLSGKYLDXDEEZ-ZVOYONDMSA-N
BrC1=CN=CC=C1[C@@H](CC(=O)OC1COC1)[C@@H](C#N)C1=CC=C(C=C1)C#N
C20H16BrN3O3
null
null
oxetan-3-yl (3S,4R)-3-(3-bromopyridin-4-yl)-4-cyano-4-(4-cyanophenyl)butanoate
null
null
null
InChI=1S/C16H18Cl5NO4.ClH/c17-11-12(18)14(20)16(15(21)13(11)19)26-10(24)6-4-5-9(23)25-8-3-1-2-7-22;/h1-8,22H2;1H
ALLUAHFJXWCDTJ-UHFFFAOYSA-N
Cl.NCCCCCOC(=O)CCCC(=O)OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
C16H19Cl6NO4
null
null
1-(5-aminopentyl) 2,3,4,5,6-pentachlorophenyl pentanedioate hydrochloride
null
null
null
InChI=1S/C32H28O3Si/c1-31(2)34-30(33)32(35-31,25-26-15-7-3-8-16-26)23-24-36(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22H,25H2,1-2H3/t32-/m0/s1
ALMDLGSNZYQEDT-YTTGMZPUSA-N
CC1(OC(=O)[C@@](O1)(CC2=CC=CC=C2)C#C[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C
C32H28O3Si
CC1(OC(=O)C(O1)(CC2=CC=CC=C2)C#C[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C
(5R)-5-benzyl-2,2-dimethyl-5-(2-triphenylsilylethynyl)-1,3-dioxolan-4-one
(5R)-5-benzyl-2,2-dimethyl-5-[2-(triphenylsilyl)ethynyl]-1,3-dioxolan-4-one
{"alternativeParents":["CHEMONTID:0003196","CHEMONTID:0001373","CHEMONTID:0002279","CHEMONTID:0001316","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003195"],"directParent":"CHEMONTID:0004472","intermediateNodes":[...
null
null
InChI=1S/C14H16N4O/c1-11-13(16-10-15-11)9-17-7-8-18(14(17)19)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,15,16)
ALMFCDILQXFZII-UHFFFAOYSA-N
CC1=C(CN2CCN(C2=O)C2=CC=CC=C2)NC=N1
C14H16N4O
Cc1[nH]cnc1CN1CCN(c2ccccc2)C1=O
1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylimidazolidin-2-one
1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenylimidazolidin-2-one
{"alternativeParents":["CHEMONTID:0001149","CHEMONTID:0002279","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002547","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":1,"de":1,"ep":1,"fi":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C5H11OPS3/c1-8-7(9-2,10-3)5-4-6-7/h4-5H,1-3H3
ALMJKFQOGWDCRX-UHFFFAOYSA-N
CS[P]1(OC=C1)(SC)SC
C5H11OPS3
CSP1(OC=C1)(SC)SC
null
2,2,2-tris(methylsulfanyl)-2H-1,2λ⁵-oxaphosphete
null
null
null
InChI=1S/C23H15Cl3F3N5OS/c1-2-30-21(35)14-9-16(26)12-6-5-11(24)8-13(12)19(14)32-22(36)17-10-18(23(27,28)29)33-34(17)20-15(25)4-3-7-31-20/h3-10H,2H2,1H3,(H,30,35)(H,32,36)
ALMLCOGQGZUPIX-UHFFFAOYSA-N
CCNC(=O)C1=C(NC(=S)C2=CC(=NN2C2=C(Cl)C=CC=N2)C(F)(F)F)C2=C(C=CC(Cl)=C2)C(Cl)=C1
C23H15Cl3F3N5OS
null
null
4,7-dichloro-1-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-thioamido]-N-ethylnaphthalene-2-carboxamide
null
null
null
InChI=1S/C22H25N3/c1-16-22-13-19-18-9-5-6-10-20(18)23-21(19)15-25(22)12-11-24(16)14-17-7-3-2-4-8-17/h2-10,16,22-23H,11-15H2,1H3/t16-,22+/m1/s1
ALMLDJOUXNARCC-ZHRRBRCNSA-N
[H][C@@]12CC3=C(CN1CCN(CC1=CC=CC=C1)[C@@H]2C)NC1=CC=CC=C31
C22H25N3
CC1C2CC3=C(CN2CCN1CC4=CC=CC=C4)NC5=CC=CC=C35
null
(7R,8S)-6-benzyl-7-methyl-3,6,17-triazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraene
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001914","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C98H152N18O20S/c1-20-58(15)80(94(131)108-71(44-55(9)10)88(125)111-76(51-117)98(135)136)112-78(119)50-101-92(129)77-37-30-39-116(77)97(134)75(47-63-33-26-23-27-34-63)110-83(120)60(17)102-96(133)82(61(18)118)115-91(128)73(46-62-31-24-22-25-32-62)105-85(122)68(41-52(3)4)104-89(126)74(48-64-49-100-67-36-29-28-35-6...
ALMMDMFTKMLZMO-BZFQLLHJSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C...
C98H152N18O20S
CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CCSC)C(C)C)C(C)CC)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(O)=O
null
(2S)-2-[(2S)-2-[(2S,3S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpe...
null
null
null
InChI=1S/C25H32ClN5O2S/c1-17-14-22(26)29-19(3)24(17)25(33)28-10-5-18(2)30-11-6-21(7-12-30)31(23(32)4-9-27)15-20-8-13-34-16-20/h8,13-14,16,18,21H,4-7,10-12,15H2,1-3H3,(H,28,33)/t18-/m1/s1
ALMMUBAXVULMLF-GOSISDBHSA-N
CC1=CC(=NC(=C1C(=O)NCC[C@@H](C)N2CCC(CC2)N(CC3=CSC=C3)C(=O)CC#N)C)Cl
C25H32ClN5O2S
Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1
6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
6-chloro-N-[(3R)-3-(4-{2-cyano-N-[(thiophen-3-yl)methyl]acetamido}piperidin-1-yl)butyl]-2,4-dimethylpyridine-3-carboxamide
{"intermediateNodes":["CHEMONTID:0001326"],"alternativeParents":["CHEMONTID:0004532","CHEMONTID:0004152","CHEMONTID:0000195","CHEMONTID:0001030","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003...
{"us":1}
null
InChI=1S/C27H27BrO2/c1-29-25-17-22-23(26(25)28)18-24(22)30-27(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-26H,17-18H2,1H3/t22-,23-,24+,25+,26+/m0/s1
ALMNUBSJPZZNKC-FZPKUJNRSA-N
[H][C@]12C[C@@H](OC)[C@H](Br)[C@@]1([H])C[C@H]2OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C27H27BrO2
[H]C12CC(OC)C(Br)C1([H])CC2OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
(1S,2R,3R,5S,6R)-2-bromo-3-methoxy-6-(triphenylmethoxy)bicyclo[3.2.0]heptane
null
null
null
InChI=1S/C10H13N3OS.ClH.Cl.Fe.2H2O/c1-6-3-4-9(14)8(5-6)7(2)12-13-10(11)15;;;;;/h3-5,13-14H,11H2,1-2H3;1H;;;2*1H2/q;;-1;+3;;/p-2
ALMOZGNWWGUQJO-UHFFFAOYSA-L
[Cl-].CC1=CC=C2[O-][Fe+3]3([OH2])([OH2])([Cl-])[S]=C(N)N[N]3=C(C)C2=C1
C10H16Cl2FeN3O3S
null
null
null
null
null
null
InChI=1S/C12H8N2S/c1-2-4-10-9(3-1)5-6-11(14-10)12-13-7-8-15-12/h1-8H
ALMRBVMIIFJGOL-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC(=N2)C3=NC=CS3
C12H8N2S
c1ccc2nc(-c3nccs3)ccc2c1
2-quinolin-2-yl-1,3-thiazole
2-(1,3-thiazol-2-yl)quinoline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Quinoline","Benzenoid","Pyridine","Heteroaromatic compound","Thiazole","Azole","Azacycle","Organ...
{"wo":3,"ep":3,"us":5}
null
InChI=1S/C20H19F7N8O4S/c1-4-40-15(14-13(38-16(21)22)8-34(30-14)20(25,26)27)28-29-18(39-17(23)24)37-9-11-10(2)6-5-7-12(11)35-19(36)33(3)31-32-35/h5-8,16-17H,4,9H2,1-3H3
ALMSFHHFFHOPGU-UHFFFAOYSA-N
CCSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)OC(F)F)C1=NN(C=C1OC(F)F)C(F)(F)F
C20H19F7N8O4S
null
null
1-(2-{[(difluoromethoxy)(2-{[4-(difluoromethoxy)-1-(trifluoromethyl)-1H-pyrazol-3-yl](ethylsulfanyl)methylidene}hydrazin-1-ylidene)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H80N14O18/c1-7-22(5)36(60-41(73)27(13-16-34(66)67)55-39(71)25(10-9-17-53-47(51)52)54-38(70)24(48)11-14-31(49)62)45(77)58-29(20-35(68)69)43(75)61-37(23(6)8-2)44(76)57-28(18-21(3)4)42(74)56-26(12-15-33(64)65)40(72)59-30(46(78)79)19-32(50)63/h21-30,36-37H,7-20,48H2,1-6H3,(H2,49,62)(H2,50,63)(H,54,70)(H,55,71)(...
ALMUYEMRLAFTFS-WDTFADMASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
C47H80N14O18
null
null
(4S)-4-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-methylpentanamido]-4-methylpentanamido]-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C21H23NO3/c1-13-11-18(23)17-12-20(17,2)21(13,25)10-9-14-3-5-15(6-4-14)19(24)22-16-7-8-16/h3-6,9-11,16-17,25H,7-8,12H2,1-2H3,(H,22,24)/b10-9+
ALNDUUMCHVQJIV-MDZDMXLPSA-N
[H]C12CC1(C)C(O)(\C=C\C1=CC=C(C=C1)C(=O)NC1CC1)C(C)=CC2=O
C21H23NO3
null
null
N-cyclopropyl-4-[(E)-2-{2-hydroxy-1,3-dimethyl-5-oxobicyclo[4.1.0]hept-3-en-2-yl}ethenyl]benzamide
null
null
null
InChI=1S/C22H20Cl2O4S/c1-27-8-7-22-6-4-15(28-22)17-18(22)20(26)16(19(17)25)13-10-11(2-3-14(13)23)12-5-9-29-21(12)24/h2-3,5,9-10,15,17-18,25H,4,6-8H2,1H3
ALNGMZBAYCYJBQ-UHFFFAOYSA-N
COCCC12CCC(O1)C1C2C(=O)C(=C1O)C1=CC(=CC=C1Cl)C1=C(Cl)SC=C1
C22H20Cl2O4S
COCCC12CCC(O1)C1C2C(=O)C(=C1O)C1=CC(=CC=C1Cl)C1=C(Cl)SC=C1
null
4-[2-chloro-5-(2-chlorothiophen-3-yl)phenyl]-5-hydroxy-1-(2-methoxyethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C49H82N12O12/c1-10-27(6)38(60-47(71)39(28(7)11-2)59-41(65)30(9)50)46(70)58-35(24-31-17-14-13-15-18-31)42(66)54-25-36(62)55-32(19-16-22-53-49(51)52)43(67)57-34(23-26(4)5)45(69)56-33(20-21-37(63)64)44(68)61-40(48(72)73)29(8)12-3/h13-15,17-18,26-30,32-35,38-40H,10-12,16,19-25,50H2,1-9H3,(H,54,66)(H,55,62)(H,56,69...
ALNGXOQCTFKLEK-ZEGUIWNDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)CC)[C@@H](C)CC)C(O)=O
C49H82N12O12
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanamido]-3-methylpentanamido]-3-phenylpropanamido]acetamido}-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-carboxybutanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C16H9FN6O/c1-10-4-5-23(22-10)15-13(7-19)11(6-18)2-3-14(15)24-16-20-8-12(17)9-21-16/h2-5,8-9H,1H3
ALNILSODHQVCNI-UHFFFAOYSA-N
CC1=NN(C=C1)C1=C(OC2=NC=C(F)C=N2)C=CC(C#N)=C1C#N
C16H9FN6O
CC1=NN(C=C1)C1=C(OC2=NC=C(F)C=N2)C=CC(C#N)=C1C#N
null
4-[(5-fluoropyrimidin-2-yl)oxy]-3-(3-methyl-1H-pyrazol-1-yl)benzene-1,2-dicarbonitrile
null
null
null
InChI=1S/C16H21NO5S/c1-10(17-7-8-23-14(17)19)12-6-5-11(9-13(12)18)21-15(20)22-16(2,3)4/h5-6,9-10,18H,7-8H2,1-4H3
ALNJGJSDNBMMAJ-UHFFFAOYSA-N
CC(N1CCSC1=O)C1=C(O)C=C(OC(=O)OC(C)(C)C)C=C1
C16H21NO5S
null
null
tert-butyl 3-hydroxy-4-[1-(2-oxo-1,3-thiazolidin-3-yl)ethyl]phenyl carbonate
null
null
null
InChI=1S/C10H11N3O/c1-10(12-13-11)6-7-14-9-5-3-2-4-8(9)10/h2-5H,6-7H2,1H3/t10-/m0/s1
ALNLHLUYVZPNQM-JTQLQIEISA-N
C[C@@]1(CCOC2=CC=CC=C12)N=[N+]=[N-]
C10H11N3O
null
null
(4S)-4-azido-4-methyl-3,4-dihydro-2H-1-benzopyran
null
null
null
InChI=1S/C20H22ClFN4O4S/c1-12(13-6-4-3-5-7-13)23-19(27)17-11-18(26(2)31(29,30)25-17)20(28)24-14-8-9-16(22)15(21)10-14/h3-10,12,17-18,25H,11H2,1-2H3,(H,23,27)(H,24,28)/t12-,17?,18?/m0/s1
ALNPDUZKDHDYNS-KAMYHZANSA-N
C[C@@H](C1=CC=CC=C1)NC(=O)C2CC(N(S(=O)(=O)N2)C)C(=O)NC3=CC(=C(C=C3)F)Cl
C20H22ClFN4O4S
CC(C1=CC=CC=C1)NC(=O)C2CC(N(S(=O)(=O)N2)C)C(=O)NC3=CC(=C(C=C3)F)Cl
3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-[(1S)-1-phenylethyl]-1,2,6-thiadiazinane-3,5-dicarboxamide
N3-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-N5-[(1S)-1-phenylethyl]-1λ⁶,2,6-thiadiazinane-3,5-dicarboxamide
null
null
null
InChI=1S/C20H20OS2/c1-14-8-10-16(11-9-14)13-22-23-20(3)18-7-5-4-6-17(18)12-15(2)19(20)21/h4-12H,13H2,1-3H3
ALNSWGIFQFXIJC-UHFFFAOYSA-N
CC1=CC=C(CSSC2(C)C(=O)C(C)=CC3=CC=CC=C23)C=C1
C20H20OS2
null
null
1,3-dimethyl-1-{[(4-methylphenyl)methyl]disulfanyl}-1,2-dihydronaphthalen-2-one
null
null
null
InChI=1S/C16H11F5N4O3S/c1-29(26,27)12-4-2-3-11(25-6-5-10(24-25)14(17)18)13(12)28-15-22-7-9(8-23-15)16(19,20)21/h2-8,14H,1H3
ALNTYAUBEUWRHO-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC=CC(N2C=CC(=N2)C(F)F)=C1OC1=NC=C(C=N1)C(F)(F)F
C16H11F5N4O3S
null
null
2-{2-[3-(difluoromethyl)-1H-pyrazol-1-yl]-6-methanesulfonylphenoxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C16H21ClF3N3O4S/c1-6-8-27-14-21-10-12(23(14)5)11(2)16(17,13(24)22(3)4)28(25,26)9-7-15(18,19)20/h1,10-11H,7-9H2,2-5H3
ALNWUTSPWOLOKL-UHFFFAOYSA-N
CC(C1=CN=C(OCC#C)N1C)C(Cl)(C(=O)N(C)C)[S](=O)(=O)CCC(F)(F)F
C16H21ClF3N3O4S
null
null
2-chloro-N,N-dimethyl-3-[1-methyl-2-(prop-2-yn-1-yloxy)-1H-imidazol-5-yl]-2-(3,3,3-trifluoropropanesulfonyl)butanamide
null
null
null
InChI=1S/C16H14O3/c1-18-14-8-6-13(7-9-14)16(17)11-10-12-4-2-3-5-15(12)19-16/h2-11,17H,1H3
ALNYTORPHVVAIN-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2(C=CC3=CC=CC=C3O2)O
C16H14O3
COC1=CC=C(C=C1)C2(C=CC3=CC=CC=C3O2)O
2-(4-methoxyphenyl)chromen-2-ol
2-(4-methoxyphenyl)-2H-chromen-2-ol
{"alternativeParents":["CHEMONTID:0003637","CHEMONTID:0003410","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001092","CHEMONTID:0004140","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002596","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/t20-/m0/s1
ALOBUEHUHMBRLE-FQEVSTJZSA-N
CCCCCCCN(CC)CCC[C@H](O)C1=CC=C(N[S](C)(=O)=O)C=C1
C20H36N2O3S
CCCCCCCN(CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1
N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
N-{4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl}methanesulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0003899","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003137","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003073"],"substituents":["Phenylbutylamine","Sulfanilide","Aralkylamine","Organic ...
null
null
InChI=1S/C21H22IN3S/c1-3-19(15-8-10-17(22)11-9-15)26-21-24-23-20(16-6-7-16)25(21)18-12-4-14(2)5-13-18/h4-5,8-13,16,19H,3,6-7H2,1-2H3
ALOJNVYZTNRIKV-UHFFFAOYSA-N
CCC(SC1=NN=C(C2CC2)N1C1=CC=C(C)C=C1)C1=CC=C(I)C=C1
C21H22IN3S
null
null
3-cyclopropyl-5-{[1-(4-iodophenyl)propyl]sulfanyl}-4-(4-methylphenyl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C26H34N2O6/c1-6-7-8-9-26(30)27(21-12-10-20(11-13-21)18(2)3)14-15-34-25-17-23(28(31)32)22(19(4)29)16-24(25)33-5/h10-13,16-18H,6-9,14-15H2,1-5H3
ALONFKRIBZZGTL-UHFFFAOYSA-N
CCCCCC(=O)N(CCOC1=C(OC)C=C(C(C)=O)C(=C1)[N](=O)=O)C1=CC=C(C=C1)C(C)C
C26H34N2O6
null
null
N-[2-(4-acetyl-2-methoxy-5-nitrophenoxy)ethyl]-N-[4-(propan-2-yl)phenyl]hexanamide
null
null
null
InChI=1S/C16H9Cl4F2N3/c1-7-4-8(5-11(17)23-7)25-12(6-21)24-16(20)15(25)9-2-3-10(22)14(19)13(9)18/h2-5H,6H2,1H3
ALOQPSFPKQTFKW-UHFFFAOYSA-N
CC1=CC(=CC(Cl)=N1)N1C(CF)=NC(Cl)=C1C1=C(Cl)C(Cl)=C(F)C=C1
C16H9Cl4F2N3
null
null
2-chloro-4-[4-chloro-5-(2,3-dichloro-4-fluorophenyl)-2-(fluoromethyl)-1H-imidazol-1-yl]-6-methylpyridine
null
null
null
InChI=1S/C21H21ClFN7O2/c1-5-13-19(25-28(3)20(13)23)14-9-10-18(24-12(14)2)32-11-15-16(22)7-6-8-17(15)30-21(31)29(4)26-27-30/h6-10H,5,11H2,1-4H3
ALOWTJYCTMIAOR-UHFFFAOYSA-N
CCC1=C(F)N(C)N=C1C1=C(C)N=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C21H21ClFN7O2
null
null
1-[3-chloro-2-({[5-(4-ethyl-5-fluoro-1-methyl-1H-pyrazol-3-yl)-6-methylpyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-35-33-37-34-36(35)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37H,3-34H2,1-2H3/t35-,36-/m1/s1
ALOWZRMCZAYSTJ-LQFQNGICSA-N
CCCCCCCCCCCCCCCCO[C@@H]1CNC[C@H]1OCCCCCCCCCCCCCCCC
C36H73NO2
CCCCCCCCCCCCCCCCOC1CNCC1OCCCCCCCCCCCCCCCC
(3R,4R)-3,4-dihexadecoxypyrrolidine
(3R,4R)-3,4-bis(hexadecyloxy)pyrrolidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Pyrrolidine","Azacycle","Secondary amine","Ether","Secondary aliphatic amine","Dialkyl ether","Organic nitrogen compound","Organic oxygen compound","Hydrocarbon derivative","Or...
{"ep":3,"ca":1,"us":6}
null
InChI=1S/C14H16O/c1-13(2)11-6-4-3-5-10(11)12(15)9-14(13)7-8-14/h3-6H,7-9H2,1-2H3
ALOXHPNHFXIAQR-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C(=O)CC13CC3)C
C14H16O
CC1(C2=CC=CC=C2C(=O)CC13CC3)C
4,4-dimethylspiro[2H-naphthalene-3,1'-cyclopropane]-1-one
1',1'-dimethyl-3',4'-dihydro-1'H-spiro[cyclopropane-1,2'-naphthalen]-4'-one
null
null
null
InChI=1S/C20H26N2O2.ClH/c1-17-9-6-7-13-19(17)21-20(23)24-16-15-22(2)14-8-12-18-10-4-3-5-11-18;/h3-7,9-11,13H,8,12,14-16H2,1-2H3,(H,21,23);1H
ALOXRXQSNIUYQE-UHFFFAOYSA-N
Cl.CN(CCCC1=CC=CC=C1)CCOC(=O)NC1=C(C)C=CC=C1
C20H27ClN2O2
null
null
2-[methyl(3-phenylpropyl)amino]ethyl N-(2-methylphenyl)carbamate hydrochloride
null
null
null
InChI=1S/C26H26FN5O3/c1-17-12-31(16-30-17)22-8-3-18(10-23(22)35-2)9-19-11-28-25-29-13-26(15-33,14-32(25)24(19)34)20-4-6-21(27)7-5-20/h3-8,10-12,16,33H,9,13-15H2,1-2H3,(H,28,29)
ALPBDYJOCSOZHE-UHFFFAOYSA-N
COC1=C(C=CC(CC2=CN=C3NCC(CO)(CN3C2=O)C2=CC=C(F)C=C2)=C1)N1C=NC(C)=C1
C26H26FN5O3
null
null
3-(4-fluorophenyl)-3-(hydroxymethyl)-7-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H,2H,3H,4H,6H-pyrimido[1,2-a][1,3]diazin-6-one
null
null
null
InChI=1S/C50H60FN9O6/c1-29(2)43(56-49(63)65-5)47(61)58-25-7-9-41(58)45-52-27-37(54-45)31-11-15-33(16-12-31)39-23-24-40(60(39)36-21-19-35(51)20-22-36)34-17-13-32(14-18-34)38-28-53-46(55-38)42-10-8-26-59(42)48(62)44(30(3)4)57-50(64)66-6/h11-22,27-30,39-44H,7-10,23-26H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t39?,40?,...
ALPDNNIWZXUUBK-FAEBMKTDSA-N
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1CCC(N1C1=CC=C(F)C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
C50H60FN9O6
COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC=C(C=C1)C1CCC(N1C1=CC=C(F)C=C1)C1=CC=C(C=C1)C1=CN=C(N1)C1CCCN1C(=O)C(NC(=O)OC)C(C)C
null
methyl N-[(2S)-1-[(2S)-2-(5-{4-[1-(4-fluorophenyl)-5-(4-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)pyrrolidin-2-yl]phenyl}-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
null
null
null
InChI=1S/C26H29N3O6/c1-15(2)34-26(31)35-24-22-13-27(5)21(18-9-6-16(3)7-10-18)14-28(22)25(30)23(24)20-12-19(29(32)33)11-8-17(20)4/h6-12,15,21-22H,13-14H2,1-5H3
ALPFYOFSZJBGCP-UHFFFAOYSA-N
CC(C)OC(=O)OC1=C(C(=O)N2CC(N(C)CC12)C1=CC=C(C)C=C1)C1=CC(=CC=C1C)[N](=O)=O
C26H29N3O6
null
null
2-methyl-7-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl propan-2-yl carbonate
null
null
null
InChI=1S/C62H73N3O3/c1-4-7-10-13-16-19-22-25-28-46-66-55-37-31-34-52-58(55)61-59-53(35-32-38-56(59)67-47-29-26-23-20-17-14-11-8-5-2)62(52,45-44-50-40-42-51(43-41-50)49-64-65-63)54-36-33-39-57(60(54)61)68-48-30-27-24-21-18-15-12-9-6-3/h1-3,31-43,61H,7-30,46-49H2
ALPIRWQAEDIECH-UHFFFAOYSA-N
C#CCCCCCCCCCOC1=CC=CC2=C1C3C4=C(C2(C5=C3C(=CC=C5)OCCCCCCCCCC#C)C#CC6=CC=C(C=C6)CN=[N+]=[N-])C=CC=C4OCCCCCCCCCC#C
C62H73N3O3
C#CCCCCCCCCCOC1=CC=CC2=C1C3C4=C(C2(C5=C3C(=CC=C5)OCCCCCCCCCC#C)C#CC6=CC=C(C=C6)CN=[N+]=[N-])C=CC=C4OCCCCCCCCCC#C
1-[2-[4-(azidomethyl)phenyl]ethynyl]-6,10,19-tris(undec-10-ynoxy)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
1-{2-[4-(azidomethyl)phenyl]ethynyl}-6,10,19-tris(undec-10-yn-1-yloxy)pentacyclo[6.6.6.0²,⁷.0⁹,¹⁴.0¹⁵,²⁰]icosa-2,4,6,9,11,13,15,17,19-nonaene
null
null
null
InChI=1S/C57H34N4O/c1-3-14-36(15-4-1)55-58-56(60-57(59-55)46-23-13-16-35-30-31-51-53(52(35)46)45-22-10-12-25-50(45)62-51)40-29-27-37-32-39(28-26-38(37)33-40)47-34-48-43-20-9-11-24-49(43)61(41-17-5-2-6-18-41)54(48)44-21-8-7-19-42(44)47/h1-34H
ALPJSVIJOOOIHC-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C=CC1=CC=CC(C3=NC(=NC(=N3)C3=CC=CC=C3)C3=CC4=C(C=C3)C=C(C=C4)C3=C4C=CC=CC4=C4N(C5=CC=CC=C5C4=C3)C3=CC=CC=C3)=C21
C57H34N4O
O1C2=CC=CC=C2C2=C1C=CC1=CC=CC(C3=NC(=NC(=N3)C3=CC=CC=C3)C3=CC4=C(C=C3)C=C(C=C4)C3=C4C=CC=CC4=C4N(C5=CC=CC=C5C4=C3)C3=CC=CC=C3)=C21
null
2-{11-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-3-yl}-4-phenyl-6-(6-{11-phenyl-11H-benzo[a]carbazol-5-yl}naphthalen-2-yl)-1,3,5-triazine
null
null
null
InChI=1S/C18H17BrF3N5O4S/c1-4-32(29,30)16-14(25-17-24-8-11(19)9-26(16)17)27(10(2)3)15(28)13-12(6-5-7-23-13)31-18(20,21)22/h5-10H,4H2,1-3H3
ALPQSKVWTHISQA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(Br)=CN12)N(C(C)C)C(=O)C1=C(OC(F)(F)F)C=CC=N1
C18H17BrF3N5O4S
null
null
N-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-N-(propan-2-yl)-3-(trifluoromethoxy)pyridine-2-carboxamide
null
null
null
InChI=1S/C12H17NO3S/c1-17(14,15)12-8-9(5-6-10(12)13)11-4-2-3-7-16-11/h5-6,8,11H,2-4,7,13H2,1H3
ALPZIDIHKWXNGC-UHFFFAOYSA-N
CS(=O)(=O)C1=C(C=CC(=C1)C2CCCCO2)N
C12H17NO3S
CS(=O)(=O)C1=C(C=CC(=C1)C2CCCCO2)N
2-methylsulfonyl-4-(oxan-2-yl)aniline
2-methanesulfonyl-4-(oxan-2-yl)aniline
null
null
null
InChI=1S/C23H18N4O/c1-27-12-10-15-13-16(7-8-21(15)27)22-18-5-3-4-6-19(18)25-23(26-22)20-14-17(28-2)9-11-24-20/h3-14H,1-2H3
ALQBDFZAXDEABD-UHFFFAOYSA-N
COC1=CC=NC(=C1)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=C2N(C)C=CC2=C1
C23H18N4O
null
null
2-(4-methoxypyridin-2-yl)-4-(1-methyl-1H-indol-5-yl)quinazoline
null
null
null
InChI=1S/C24H18Cl2F2N2O3S/c25-21-7-6-16(27)11-19(21)18(20(13-29)15-10-22(28)24(26)30-14-15)12-23(31)33-8-9-34(32)17-4-2-1-3-5-17/h1-7,10-11,14,18,20H,8-9,12H2/t18-,20+,34?/m1/s1
ALQBRLDSAUBREN-CFZSHSKISA-N
FC1=CC([C@@H](CC(=O)OCC[S](=O)C2=CC=CC=C2)[C@@H](C#N)C2=CN=C(Cl)C(F)=C2)=C(Cl)C=C1
C24H18Cl2F2N2O3S
null
null
2-(benzenesulfinyl)ethyl (3S,4R)-3-(2-chloro-5-fluorophenyl)-4-(6-chloro-5-fluoropyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C17H16N2O3S/c1-22-15(20)9-4-10-19-13-7-3-2-6-12(13)18-16(17(19)21)14-8-5-11-23-14/h2-3,5-8,11H,4,9-10H2,1H3
ALQDHNYGHPXDKH-UHFFFAOYSA-N
COC(=O)CCCN1C(=O)C(=NC2=CC=CC=C12)C1=CC=CS1
C17H16N2O3S
null
null
methyl 4-[2-oxo-3-(thiophen-2-yl)-1,2-dihydroquinoxalin-1-yl]butanoate
null
null
null
InChI=1S/2C6H16N2.4Br.Sn/c2*7-5-3-1-2-4-6-8;;;;;/h2*1-8H2;;;;;/q;;4*-1;+4
ALQDLTZJJKLTGB-UHFFFAOYSA-N
NCCCCCC[NH2][Sn+4]([Br-])([Br-])([Br-])([Br-])[NH2]CCCCCCN
C12H32Br4N4Sn
null
null
null
null
null
null
InChI=1S/C38H52N8O15/c1-19(48)31(45-29(52)17-40-28(51)16-39)37(59)43-25(14-21-6-4-3-5-7-21)34(56)41-24(12-13-30(53)54)33(55)44-27(18-47)36(58)42-26(15-22-8-10-23(50)11-9-22)35(57)46-32(20(2)49)38(60)61/h3-11,19-20,24-27,31-32,47-50H,12-18,39H2,1-2H3,(H,40,51)(H,41,56)(H,42,58)(H,43,59)(H,44,55)(H,45,52)(H,46,57)(H,53,5...
ALQKJKUPOHQGTI-SWWYMGHXSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)CN)[C@@H](C)O)C(O)=O
C38H52N8O15
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[2-(2-aminoacetamido)acetamido]-3-hydroxybutanamido]-3-phenylpropanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H21ClF2N4O3S/c1-4-32-19-7-5-6-17(30-23(31)29(3)27-28-30)15(19)11-33-18-9-8-14(10-13(18)2)21-20(24)16(12-34-21)22(25)26/h5-10,12,22H,4,11H2,1-3H3
ALQNZZMHSOVJLU-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=C(Cl)C(=CS1)C(F)F
C23H21ClF2N4O3S
null
null
1-[2-({4-[3-chloro-4-(difluoromethyl)thiophen-2-yl]-2-methylphenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H14ClF3N8O3S2/c1-3-37(34,35)18-15(28-13-6-12(21)27-9-31(13)18)11-8-26-19-29-16(30(2)32(19)17(11)33)10-4-5-14(25-7-10)36-20(22,23)24/h4-9H,3H2,1-2H3
ALQQKXPGPGSTQX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Cl)N=CN12)C1=CN=C2N=C(N(C)N2C1=O)C1=CN=C(SC(F)(F)F)C=C1
C20H14ClF3N8O3S2
null
null
6-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-1-methyl-2-{6-[(trifluoromethyl)sulfanyl]pyridin-3-yl}-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
null
null
null
InChI=1S/C27H22F5NS2/c28-22-7-3-4-8-23(22)33-25(35-20-11-9-17-5-1-2-6-18(17)15-20)13-14-34-24-16-19(26(29)30)10-12-21(24)27(31)32/h1-8,10,12-14,16,20,26-27H,9,11,15H2/b14-13+,33-25?
ALQRSJSLUJOUJR-MNZBLFMASA-N
FC(F)C1=CC(S\C=C\C(SC2CCC3=CC=CC=C3C2)=NC2=C(F)C=CC=C2)=C(C=C1)C(F)F
C27H22F5NS2
null
null
(2E)-3-{[2,5-bis(difluoromethyl)phenyl]sulfanyl}-N-(2-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C26H21N.Fe/c1-2-10-19(9-1)24(20-11-3-4-12-20)17-22-18-26(21-13-5-6-14-21)27-25-16-8-7-15-23(22)25;/h1-16,22H,17-18H2;/q-2;+2
ALQSFZNQYFOOGV-UHFFFAOYSA-N
C1=C2C(C3CC([C-]45[CH]6=[CH]7[CH]8=[CH]4[Fe++]56784567[CH]8=[CH]4[CH]5=[CH]6[C-]78C(C3)=N2)=C2C=CC=C2)=CC=C1 |c:0,7,9,17,21,33,35,37,39,t:29,(13.14,.54,;11.8,1.31,;11.8,2.84,;10.47,3.61,;10.47,6.66,;6.96,8.69,;4.24,7.84,;2.91,7.07,;1.37,7.07,;.05,7.84,;2.13,9.19,;2.13,4.58,;2.86,2.12,;1.32,2.12,;,1.35,;2.08,,;4.19,1.35...
C26H21FeN
null
null
13-(cyclopenta-2,4-dien-1-ylidene)-22-aza-7-ferratridecacyclo[13.7.1.0²,⁶.0²,⁷.0³,⁷.0⁴,⁷.0⁵,⁷.0⁷,⁹.0⁷,¹⁰.0⁷,¹¹.0⁷,¹².0⁸,¹².0¹⁶,²¹]tricosa-1(22),3,5,8,10,16,18,20-octaene-7,7-bis(ylium)-2,12-diuide
null
null
null
InChI=1S/C19H18N2O5S2/c1-5-12-9-8-10-13-14(11-27-17(12)13)15-16(26-28(4,23)24)18(25-7-3)20-21(6-2)19(15)22/h1,8-11H,6-7H2,2-4H3
ALQZOHZLNAWQGP-UHFFFAOYSA-N
CCOC1=NN(CC)C(=O)C(C2=CSC3=C(C=CC=C23)C#C)=C1O[S](C)(=O)=O
C19H18N2O5S2
null
null
3-ethoxy-1-ethyl-5-(7-ethynyl-1-benzothiophen-3-yl)-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C19H14F3N5O3S/c1-3-31(29,30)18-16(24-15-8-11(10-23)6-7-26(15)18)27-17(28)13-5-4-12(19(20,21)22)9-14(13)25(27)2/h4-9H,3H2,1-2H3
ALQZTCQYJIEAHE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C#N)N1N(C)C2=CC(=CC=C2C1=O)C(F)(F)F
C19H14F3N5O3S
CCS(=O)(=O)C1=C(N=C2C=C(C=CN12)C#N)N1N(C)C2=CC(=CC=C2C1=O)C(F)(F)F
null
3-(ethanesulfonyl)-2-[1-methyl-3-oxo-6-(trifluoromethyl)-2,3-dihydro-1H-indazol-2-yl]imidazo[1,2-a]pyridine-7-carbonitrile
null
null
null
InChI=1S/C19H18F6N8O2S/c1-9-5-4-6-12(33-19(34)31(2)29-30-33)11(9)8-36-18(17(24)25)27-26-14(16(22)23)13-10(15(20)21)7-32(28-13)35-3/h4-7,15-17H,8H2,1-3H3
ALRCGZQWFKZEOJ-UHFFFAOYSA-N
CON1C=C(C(F)F)C(=N1)C(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C(F)F
C19H18F6N8O2S
null
null
1-[2-({[1-(2-{1-[4-(difluoromethyl)-1-methoxy-1H-pyrazol-3-yl]-2,2-difluoroethylidene}hydrazin-1-ylidene)-2,2-difluoroethyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C101H145F2N21O22/c1-14-17-32-70(118-95(143)100(12,53-66-67(102)30-26-31-68(66)103)124-89(136)73(42-45-78(105)126)114-90(137)81(57(6)15-2)120-86(133)72(43-46-79(127)128)117-93(141)99(10,11)123-91(138)80(56(4)5)121-96(144)101(107)47-22-23-48-101)84(131)116-76(52-63-54-108-55-110-63)88(135)113-71(41-44-77(104)125...
ALRGRPWSBYKGPU-FEVSMEEXSA-N
CCCC[C@H](NC(=O)[C@](C)(CC1=C(F)C=CC=C1F)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C1(N)CCCC1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(N)=O)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=C(CC)C=C(OC)C=C1)C(=O)N[C@@H](CCCC...
C101H145F2N21O22
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(1-aminocyclopentyl)formamido]-3-methylbutanamido]-2-methylpropanamido}-4-carboxybutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-2-[(2,6-difluorophenyl)methyl]propanamido]hexanamido]-3-(1H-imidazol-5-yl)prop...
null
null
null
InChI=1S/C17H17F3N4OS/c1-3-21-16(26)24-15(25)14(12-5-4-7-22-10(12)2)13-9-11(6-8-23-13)17(18,19)20/h4-9,14H,3H2,1-2H3,(H2,21,24,25,26)
ALRIJTMUNXYPEZ-UHFFFAOYSA-N
CCNC(=S)NC(=O)C(C1=C(N=CC=C1)C)C2=NC=CC(=C2)C(F)(F)F
C17H17F3N4OS
CCNC(=S)NC(=O)C(C1=C(N=CC=C1)C)C2=NC=CC(=C2)C(F)(F)F
N-(ethylcarbamothioyl)-2-(2-methylpyridin-3-yl)-2-[4-(trifluoromethyl)pyridin-2-yl]acetamide
3-ethyl-1-[2-(2-methylpyridin-3-yl)-2-[4-(trifluoromethyl)pyridin-2-yl]acetyl]thiourea
null
null
null
InChI=1S/C64H44ClN/c1-63(2)55-23-11-9-19-51(55)52-38-36-48(40-59(52)63)66(46-32-27-42(28-33-46)41-15-5-3-6-16-41)47-34-29-44(30-35-47)50-22-14-26-58-62(50)54-37-31-45(65)39-60(54)64(58)56-24-12-10-20-53(56)61-49(21-13-25-57(61)64)43-17-7-4-8-18-43/h3-40H,1-2H3
ALRJREIZJSJRSJ-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2C3=CC=C(Cl)C=C3C3(C4=CC=CC=C4C4=C(C=CC=C34)C3=CC=CC=C3)C2=CC=C1
C64H44ClN
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=C(C=C6)C7=C8C9=C(C=C(C=C9)Cl)C1(C8=CC=C7)C2=CC=CC=C2C2=C(C=CC=C12)C1=CC=CC=C1)C
N-[4-(7'-chloro-4-phenyl-9,9'-spirobi[fluorene]-4'-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
N-{[1,1'-biphenyl]-4-yl}-N-(4-{7-chloro-4'-phenyl-9,9'-spirobi[fluoren]-4-yl}phenyl)-9,9-dimethyl-9H-fluoren-2-amine
null
null
null
InChI=1S/C19H15IN8O2S/c1-26-19(29)28(25-24-26)15-4-3-5-16(31-2)14(15)11-30-17-6-7-27(23-17)18-12(9-21)8-13(20)10-22-18/h3-8,10H,11H2,1-2H3
ALRLQNKZAAFRPT-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(C=C(I)C=N1)C#N
C19H15IN8O2S
null
null
5-iodo-2-(3-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(methylsulfanyl)phenyl]methoxy}-1H-pyrazol-1-yl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C19H19BrN2O3S/c1-4-7-14-16(11-8-6-9-12(20)18(11)26-14)17-13(25-15(23)5-2)10-21-22(3)19(17)24/h6,8-10H,4-5,7H2,1-3H3
ALRNWDIZXSSQTB-UHFFFAOYSA-N
CCCC1=C(C2=CC=CC(Br)=C2S1)C1=C(OC(=O)CC)C=NN(C)C1=O
C19H19BrN2O3S
null
null
5-(7-bromo-2-propyl-1-benzothiophen-3-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null