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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/C18H20F5NS2/c1-13(2)10-14-12-24-8-6-17(14)18(7-9-25-18)15-4-3-5-16(11-15)26(19,20,21,22)23/h3-6,8,11-13H,7,9-10H2,1-2H3
AKCZNWPPVPSJQO-UHFFFAOYSA-N
CC(C)CC1=CN=CC=C1C1(CCS1)C1=CC(=CC=C1)[S](F)(F)(F)(F)F
C18H20F5NS2
null
null
3-(2-methylpropyl)-4-{2-[3-(pentafluoro-λ⁶-sulfanyl)phenyl]thietan-2-yl}pyridine
null
null
null
InChI=1S/C29H37NO7/c1-20(2)23-19-36-29(33)30(23)28(32)25(14-10-6-9-13-21-11-7-5-8-12-21)37-27(31)18-22-15-16-24(34-3)26(17-22)35-4/h5,7-8,11-12,15-17,20,23,25H,6,9-10,13-14,18-19H2,1-4H3/t23-,25+/m1/s1
AKDBBRQEQQJIQL-NOZRDPDXSA-N
COC1=C(OC)C=C(CC(=O)O[C@@H](CCCCCC2=CC=CC=C2)C(=O)N2[C@H](COC2=O)C(C)C)C=C1
C29H37NO7
COC1=C(OC)C=C(CC(=O)OC(CCCCCC2=CC=CC=C2)C(=O)N2C(COC2=O)C(C)C)C=C1
null
(2S)-1-oxo-1-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-7-phenylheptan-2-yl 2-(3,4-dimethoxyphenyl)acetate
null
null
null
InChI=1S/C21H31NO2/c1-12-15-11-21(3)13(10-18(15)22-24-12)4-5-14-16-6-7-19(23)20(16,2)9-8-17(14)21/h13-14,16-17,19,23H,4-11H2,1-3H3/t13-,14-,16-,17-,19-,20-,21-/m0/s1
AKDNDDNWNIHHBF-QWUHWEBDSA-N
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NOC(C)=C3C[C@]12C
C21H31NO2
[H]C12CCC(O)C1(C)CCC1([H])C2([H])CCC2([H])CC3=NOC(C)=C3CC12C
null
(1S,2S,10S,13R,14S,17S,18S)-2,5,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4,7-dien-17-ol
null
null
null
InChI=1S/C9H9NO3S/c11-8-5(9(12)13)3-10-7-1-2-14-4-6(7)8/h3H,1-2,4H2,(H,10,11)(H,12,13)
AKDOJZBDZWZIGV-UHFFFAOYSA-N
OC(=O)C1=CN=C2CCSCC2=C1O
C9H9NO3S
C1CSCC2=C1NC=C(C2=O)C(=O)O
4-oxo-1,5,7,8-tetrahydrothiopyrano[4,3-b]pyridine-3-carboxylic acid
4-hydroxy-5H,7H,8H-thiopyrano[4,3-b]pyridine-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0003862","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002414","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":2,"us":6}
null
InChI=1S/C20H21N3O/c1-16-6-8-17(9-7-16)14-20(23-10-12-24-13-11-23)22-19-5-3-2-4-18(19)15-21/h2-9H,10-14H2,1H3
AKDORCKWISZBEO-UHFFFAOYSA-N
CC1=CC=C(C=C1)CC(=NC2=CC=CC=C2C#N)N3CCOCC3
C20H21N3O
CC1=CC=C(C=C1)CC(=NC2=CC=CC=C2C#N)N3CCOCC3
2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile
2-{[2-(4-methylphenyl)-1-(morpholin-4-yl)ethylidene]amino}benzonitrile
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0000392","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0001167","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001530","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C30H25ClN2O6S/c1-19-7-13-25(14-8-19)40(36,37)39-28(29(20(2)34)30(35)38-3)16-26(22-9-11-24(31)12-10-22)27(18-33)23-6-4-5-21(15-23)17-32/h4-15,26-27H,16H2,1-3H3/b29-28+/t26-,27-/m0/s1
AKDPPMDGUWZEDA-BTLWZYQSSA-N
COC(=O)C(\C(C)=O)=C(/C[C@H]([C@@H](C#N)C1=CC(=CC=C1)C#N)C1=CC=C(Cl)C=C1)O[S](=O)(=O)C1=CC=C(C)C=C1
C30H25ClN2O6S
null
null
methyl (2E,5R,6R)-2-acetyl-5-(4-chlorophenyl)-6-cyano-6-(3-cyanophenyl)-3-[(4-methylbenzenesulfonyl)oxy]hex-2-enoate
null
null
null
InChI=1S/C19H14N6O/c20-10-15-12-22-19(26-9-7-14-4-3-8-21-11-14)24-18(15)25-13-23-16-5-1-2-6-17(16)25/h1-6,8,11-13H,7,9H2
AKDQYXBOQZMQMQ-UHFFFAOYSA-N
C1=CC=C2C(=C1)N=CN2C3=NC(=NC=C3C#N)OCCC4=CN=CC=C4
C19H14N6O
C1=CC=C2C(=C1)N=CN2C3=NC(=NC=C3C#N)OCCC4=CN=CC=C4
4-(benzimidazol-1-yl)-2-(2-pyridin-3-ylethoxy)pyrimidine-5-carbonitrile
4-(1H-1,3-benzodiazol-1-yl)-2-[2-(pyridin-3-yl)ethoxy]pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C20H25NO2/c22-14-4-7-20(21-12-15-23-16-13-21)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11,20,22H,4,7,12-16H2/t20-/m0/s1
AKDSPYNHGNQPBF-FQEVSTJZSA-N
OCCC[C@H](N1CCOCC1)C1=CC=C(C=C1)C1=CC=CC=C1
C20H25NO2
OCCCC(N1CCOCC1)C1=CC=C(C=C1)C1=CC=CC=C1
null
(4S)-4-{[1,1'-biphenyl]-4-yl}-4-(morpholin-4-yl)butan-1-ol
null
null
null
InChI=1S/C17H15FN4O4/c18-14-6-5-10(8-19-14)7-11-9-20-16(23)15(11)17(24)21-12-3-1-2-4-13(12)22(25)26/h1-6,8,11,15H,7,9H2,(H,20,23)(H,21,24)
AKDXIINFQFKFKC-UHFFFAOYSA-N
FC1=NC=C(CC2CNC(=O)C2C(=O)NC2=C(C=CC=C2)[N](=O)=O)C=C1
C17H15FN4O4
null
null
4-[(6-fluoropyridin-3-yl)methyl]-N-(2-nitrophenyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C21H29NO6/c1-19(2)25-14-15(26-19)17(24-18-16(14)27-20(3,4)28-18)21(11-22-21)12-23-10-13-8-6-5-7-9-13/h5-9,14-18,22H,10-12H2,1-4H3/t14-,15+,16+,17-,18+,21+/m0/s1
AKDXKQXORROZMK-ATVBHHLPSA-N
[H][C@@]12OC(C)(C)O[C@]1([H])[C@@]1([H])OC(C)(C)O[C@@]1([H])[C@]([H])(O2)[C@]1(COCC2=CC=CC=C2)CN1
C21H29NO6
[H]C12OC(C)(C)OC1([H])C1([H])OC(C)(C)OC1([H])C([H])(O2)C1(COCC2=CC=CC=C2)CN1
null
(2R)-2-[(benzyloxy)methyl]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-8-yl]aziridine
null
null
null
InChI=1S/C20H17F2N3O2/c1-13-3-2-4-14(7-13)18(11-24)17(9-20(26)27-12-19(21)22)15-5-6-25-16(8-15)10-23/h2-8,17-19H,9,12H2,1H3/t17-,18+/m0/s1
AKDYTMWMSIEBFL-ZWKOTPCHSA-N
CC1=CC=CC(=C1)[C@@H](C#N)[C@@H](CC(=O)OCC(F)F)C1=CC=NC(=C1)C#N
C20H17F2N3O2
null
null
2,2-difluoroethyl (3R,4S)-4-cyano-3-(2-cyanopyridin-4-yl)-4-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C20H15ClF3N7O/c1-11-7-12(31-10-26-19(21)29-31)8-25-16(11)13-5-3-4-6-15(13)27-18(32)14-9-30(2)28-17(14)20(22,23)24/h3-10H,1-2H3,(H,27,32)
AKEBOHWMISMLHQ-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(C)C=C(C=N2)N2C=NC(Cl)=N2)C(=N1)C(F)(F)F
C20H15ClF3N7O
null
null
N-{2-[5-(3-chloro-1H-1,2,4-triazol-1-yl)-3-methylpyridin-2-yl]phenyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C18H20N2O2/c1-22-14-2-3-16-15(11-14)13(4-7-19-16)10-17-18(21)12-5-8-20(17)9-6-12/h2-4,7,10-12,18,21H,5-6,8-9H2,1H3/b17-10-
AKEGNCZMTQVZPU-YVLHZVERSA-N
[H]C12CCN(CC1)\C(=C/C1=CC=NC3=C1C=C(OC)C=C3)C2O
C18H20N2O2
[H]C12CCN(CC1)C(=CC1=CC=NC3=C1C=C(OC)C=C3)C2O
null
(2Z)-2-[(6-methoxyquinolin-4-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
null
null
null
InChI=1S/C49H32N2O/c1-2-12-35(13-3-1)41-16-7-9-19-46(41)51(39-26-23-34(24-27-39)38-22-21-33-11-4-5-15-37(33)31-38)40-28-29-43-48(32-40)52-47-20-10-17-42(49(43)47)45-30-25-36-14-6-8-18-44(36)50-45/h1-32H
AKEJIVOBMCFGCU-UHFFFAOYSA-N
O1C2=CC=CC(=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=NC2=C(C=CC=C2)C=C1
C49H32N2O
O1C2=CC=CC(=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=NC2=C(C=CC=C2)C=C1
null
N-{[1,1'-biphenyl]-2-yl}-N-[4-(naphthalen-2-yl)phenyl]-13-(quinolin-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/C28H35N2O7P/c1-4-35-27(31)23(16-24-17-25(30-37-24)22-13-9-6-10-14-22)19-38(33,34)26(15-20(2)3)29-28(32)36-18-21-11-7-5-8-12-21/h5-14,17,20,23,26H,4,15-16,18-19H2,1-3H3,(H,29,32)(H,33,34)
AKEKSQOPCCSTOS-UHFFFAOYSA-N
CCOC(=O)C(CC1=CC(=NO1)C1=CC=CC=C1)C[P](O)(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1
C28H35N2O7P
null
null
(1-{[(benzyloxy)carbonyl]amino}-3-methylbutyl)({3-ethoxy-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl})phosphinic acid
null
null
null
InChI=1S/C16H12F3N5O3/c1-26-13(25)9-27-15-22-14(10-4-6-20-7-5-10)24(23-15)12-3-2-11(8-21-12)16(17,18)19/h2-8H,9H2,1H3
AKESZJRAIXGJJN-UHFFFAOYSA-N
COC(=O)COC1=NN(C(=N1)C1=CC=NC=C1)C1=CC=C(C=N1)C(F)(F)F
C16H12F3N5O3
null
null
methyl 2-{[5-(pyridin-4-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-1,2,4-triazol-3-yl]oxy}acetate
null
null
null
InChI=1S/C21H15F3N6O3S2/c1-2-35(32,33)20-18(27-17-6-3-14(10-29(17)20)30-12-25-11-26-30)28-8-7-13-9-15(34-21(22,23)24)4-5-16(13)19(28)31/h3-12H,2H2,1H3
AKFBHTNDICWHQO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=NC=N1)N1C=CC2=CC(SC(F)(F)F)=CC=C2C1=O
C21H15F3N6O3S2
null
null
2-[3-(ethanesulfonyl)-6-(1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-6-[(trifluoromethyl)sulfanyl]-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C18H15ClN4O4S2/c1-3-29(26,27)12-5-7-15-21-16(18(28(2)25)22(15)9-12)23-10-20-14-8-11(19)4-6-13(14)17(23)24/h4-10H,3H2,1-2H3
AKFGCMVVBOQJLR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CN2C(C=C1)=NC(N1C=NC3=CC(Cl)=CC=C3C1=O)=C2[S](C)=O
C18H15ClN4O4S2
null
null
7-chloro-3-[6-(ethanesulfonyl)-3-methanesulfinylimidazo[1,2-a]pyridin-2-yl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C27H19N3O3/c28-17-12-10-16(11-13-17)27(33)30-22-15-14-21(29-18-6-2-1-3-7-18)23-24(22)26(32)20-9-5-4-8-19(20)25(23)31/h1-15,29H,28H2,(H,30,33)
AKFKDHBHPFDYAC-UHFFFAOYSA-N
NC1=CC=C(C=C1)C(=O)NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC2=CC=CC=C2)C=C1
C27H19N3O3
null
null
4-amino-N-[9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracen-1-yl]benzamide
null
null
null
InChI=1S/C28H42N2O6S/c1-7-34-25(33)30-29-16(2)28(37)24(36-18(4)32)15-23-21-9-8-19-14-20(35-17(3)31)10-12-26(19,5)22(21)11-13-27(23,28)6/h8,20-24,37H,7,9-15H2,1-6H3,(H,30,33)/t20-,21+,22-,23-,24+,26-,27-,28+/m0/s1
AKFLMSURVVRDGK-XIRZEVFKSA-N
[H][C@@]12C[C@@H](OC(C)=O)[C@](S)(C(C)=NNC(=O)OCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(C)=O
C28H42N2O6S
null
null
(1R,2R,3aS,3bR,7S,9aR,9bS,11aS)-7-(acetyloxy)-1-(1-{[(ethoxycarbonyl)amino]imino}ethyl)-9a,11a-dimethyl-1-sulfanyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl acetate
null
null
null
InChI=1S/C17H8ClF2N3O4/c18-5-1-2-6-25-17(9-21)13-12(26-16-22-7-10(19)8-23-16)4-3-11(20)14(13)27-15(17)24/h3-4,7-8H,2,6H2
AKFMAKTXHQKSKO-UHFFFAOYSA-N
FC1=CN=C(OC2=C3C(OC(=O)C3(OCCC#CCl)C#N)=C(F)C=C2)N=C1
C17H8ClF2N3O4
null
null
3-[(4-chlorobut-3-yn-1-yl)oxy]-7-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-2-oxo-2,3-dihydro-1-benzofuran-3-carbonitrile
null
null
null
InChI=1S/C37H66ClN6O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-48-25-21-26-50-52(47,43-30(4)34(46)51-29(2)3)28-49-37(22-23-37)27-44-32-31(40-35(44)38)33(45)42-36(39)41-32/h29-30H,5-28H2,1-4H3,(H,43,47)(H3,39,41,42,45)
AKFWOCWYVMICBA-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCOCCCO[P](=O)(COC1(CN2C(Cl)=NC3=C2NC(N)=NC3=O)CC1)NC(C)C(=O)OC(C)C
C37H66ClN6O7P
null
null
propan-2-yl 2-{[({1-[(2-amino-8-chloro-6-oxo-6,9-dihydro-3H-purin-9-yl)methyl]cyclopropoxy}methyl)[3-(octadecyloxy)propoxy]phosphoryl]amino}propanoate
null
null
null
InChI=1S/C29H25N3O3/c1-19(2)26-18-32(27(30-26)21-10-14-23(35-3)15-11-21)22-12-8-20(9-13-22)16-17-31-28(33)24-6-4-5-7-25(24)29(31)34/h4-15,18H,1,16-17H2,2-3H3
AKFYMACDTMHKBG-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NC(=CN1C1=CC=C(CCN2C(=O)C3=CC=CC=C3C2=O)C=C1)C(C)=C
C29H25N3O3
CC(=C)C1=CN(C(=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)CCN4C(=O)C5=CC=CC=C5C4=O
2-[2-[4-[2-(4-methoxyphenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]ethyl]isoindole-1,3-dione
2-(2-{4-[2-(4-methoxyphenyl)-4-(prop-1-en-2-yl)-1H-imidazol-1-yl]phenyl}ethyl)-2,3-dihydro-1H-isoindole-1,3-dione
{"alternativeParents":["CHEMONTID:0004749","CHEMONTID:0000127","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0002629","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0001658","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"tw":1,"wo":1}
null
InChI=1S/C17H22N2O3S/c18-19-17(23(21,22)15-11-5-2-6-12-15)16(20)13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2
AKGAASRNMWCEML-UHFFFAOYSA-N
[N-]=[N+]=C(C(=O)CCCC1=CC=CC=C1)[S](=O)(=O)C1CCCCC1
C17H22N2O3S
null
null
1-(cyclohexanesulfonyl)-1-diazo-5-phenylpentan-2-one
null
null
null
InChI=1S/C25H35NO3/c1-4-6-7-8-9-10-11-12-13-21-18(3)26-23(20-16-17-20)22(19-14-15-19)24(21)29-25(27)28-5-2/h19-20H,4-11,14-17H2,1-3H3
AKGDDBQARLSVQF-UHFFFAOYSA-N
CCCCCCCCC#CC1=C(OC(=O)OCC)C(C2CC2)=C(N=C1C)C1CC1
C25H35NO3
null
null
2,3-dicyclopropyl-5-(dec-1-yn-1-yl)-6-methylpyridin-4-yl ethyl carbonate
null
null
null
InChI=1S/C34H36BrFN6O2/c35-26-6-1-4-19-12-23(43)13-24(28(19)26)30-29(36)31-25(15-37-30)32(41-16-21-8-9-22(17-41)38-21)40-33(39-31)44-18-34-10-3-11-42(34)27-7-2-5-20(27)14-34/h1,4,6,12-13,15,20-22,27,38,43H,2-3,5,7-11,14,16-18H2
AKGDLGCVINMUEW-UHFFFAOYSA-N
C1CC2CC3(CCCN3C2C1)COC4=NC5=C(C(=NC=C5C(=N4)N6CC7CCC(C6)N7)C8=C9C(=CC(=C8)O)C=CC=C9Br)F
C34H36BrFN6O2
C1CC2CC3(CCCN3C2C1)COC4=NC5=C(C(=NC=C5C(=N4)N6CC7CCC(C6)N7)C8=C9C(=CC(=C8)O)C=CC=C9Br)F
4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol
5-bromo-4-[2-({decahydrocyclopenta[b]pyrrolizin-7a-yl}methoxy)-4-{3,8-diazabicyclo[3.2.1]octan-3-yl}-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
null
null
null
InChI=1S/C62H113O3.C23H13F2N.Au/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-63-60-57-59(8-4)58-61(64-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)62(60)65-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3;24-19-11-12-21(25)20(15-19)18-13-22(16-7-3-1-4-8-16)26-23(14-18)17-9-5-2-6-10-17;/h57-58H,5-7,9-56...
AKGFBQVOPMRBSQ-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCOC1=CC(=CC(OCCCCCCCCCCCCCCCCCC)=C1OCCCCCCCCCCCCCCCCCC)C#[C-][Au+3]12[C-]3=CC=CC=C3C3=CC(=CC(C4=CC=CC=[C-]14)=[N]23)C1=C(F)C=CC(F)=C1
C85H126AuF2NO3
null
null
10-(2,5-difluorophenyl)-1-{2-[3,4,5-tris(octadecyloxy)phenyl]eth-1-yn-1-uid-1-yl}-19λ⁵-aza-1-aurapentacyclo[10.6.1.0²,⁷.0⁸,¹⁹.0¹³,¹⁸]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-1,1,1-tris(ylium)-2,18-diuid-19-yl
null
null
null
InChI=1S/C16H18N4O3S/c1-11-6-4-5-7-16(11)24(21,22)19-14-8-17-20(9-14)10-15-12(2)18-23-13(15)3/h4-9,19H,10H2,1-3H3
AKGHODUNFISKBQ-UHFFFAOYSA-N
CC1=CC=CC=C1S(=O)(=O)NC2=CN(N=C2)CC3=C(ON=C3C)C
C16H18N4O3S
CC1=CC=CC=C1S(=O)(=O)NC2=CN(N=C2)CC3=C(ON=C3C)C
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-methylbenzenesulfonamide
N-{1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-4-yl}-2-methylbenzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0001091","CHEMONTID:0001585","CHEMONTID:0000087","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"ca":1,"us":10}
null
InChI=1S/C16H10BrF3N6O3S/c1-2-30(28,29)14-12(22-15-21-10(17)6-7-25(14)15)26-13(27)8-4-3-5-9(16(18,19)20)11(8)23-24-26/h3-7H,2H2,1H3
AKGIWEPWZXVXAN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(Br)C=CN12)N1N=NC2=C(C=CC=C2C1=O)C(F)(F)F
C16H10BrF3N6O3S
null
null
3-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
null
null
null
InChI=1S/C22H20N4O/c1-14-3-6-18(9-20(14)21-15(2)11-24-25-21)22(27)26-12-19(13-26)17-7-4-16(10-23)5-8-17/h3-9,11,19H,12-13H2,1-2H3,(H,24,25)
AKGOJDBWMDJQCK-UHFFFAOYSA-N
CC1=CNN=C1C1=C(C)C=CC(=C1)C(=O)N1CC(C1)C1=CC=C(C=C1)C#N
C22H20N4O
Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C
4-[1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
4-{1-[4-methyl-3-(4-methyl-1H-pyrazol-3-yl)benzoyl]azetidin-3-yl}benzonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004224","CHEMONTID:0002200","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001530","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenylpyrazole",...
{"jp":1,"wo":2,"ep":2,"us":4}
null
InChI=1S/C15H19NO2/c1-9(2)7-13-10(3)16-14-8-11(18-4)5-6-12(14)15(13)17/h5-6,8-9H,7H2,1-4H3,(H,16,17)
AKGUIQCNBFLFHO-UHFFFAOYSA-N
COC1=CC2=C(C=C1)C(O)=C(CC(C)C)C(C)=N2
C15H19NO2
null
null
7-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-ol
null
null
null
InChI=1S/C19H28N4O5/c1-6-23(13-28-19(25)27-7-2)12-21-16-9-8-14(3)15(10-16)11-17(22-26-5)18(24)20-4/h8-10,12H,6-7,11,13H2,1-5H3,(H,20,24)/b21-12?,22-17+
AKGUKQRCEDXPJS-JHMWAZMWSA-N
CCOC(=O)OCN(CC)C=NC1=CC=C(C)C(C\C(=N/OC)C(=O)NC)=C1
C19H28N4O5
null
null
ethyl (N-ethyl-N'-{3-[(2E)-2-(methoxyimino)-2-(methylcarbamoyl)ethyl]-4-methylphenyl}methanimidamido)methyl carbonate
null
null
null
InChI=1S/C19H17Cl2F6NO/c1-3-29-9-11-8-28-7-10(2)13(11)6-16(22)17-14(20)4-12(5-15(17)21)18(23,24)19(25,26)27/h4-5,7-8,16H,3,6,9H2,1-2H3
AKGUSNQDBQHJHC-UHFFFAOYSA-N
CCOCC1=CN=CC(C)=C1CC(F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)C(F)(F)F
C19H17Cl2F6NO
null
null
4-{2-[2,6-dichloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoroethyl}-3-(ethoxymethyl)-5-methylpyridine
null
null
null
InChI=1S/C25H25N3O4S/c1-16-12-14-18(15-13-16)33(30,31)28-20-11-7-6-10-19(20)25(26)22(17-8-4-3-5-9-17)27-21(23(25)28)24(29)32-2/h3-15,21-23,27H,26H2,1-2H3/t21-,22+,23+,25+/m0/s1
AKGWOXCTMJIDEE-XJTUCQONSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]3[C@H](N[C@@H]([C@@]3(C4=CC=CC=C42)N)C5=CC=CC=C5)C(=O)OC
C25H25N3O4S
CC1=CC=C(C=C1)S(=O)(=O)N2C3C(NC(C3(C4=CC=CC=C42)N)C5=CC=CC=C5)C(=O)OC
methyl (1R,3S,3aR,8bR)-8b-amino-4-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,3a-tetrahydropyrrolo[3,4-b]indole-3-carboxylate
methyl (1R,3S,3aR,8bR)-8b-amino-4-(4-methylbenzenesulfonyl)-1-phenyl-1H,2H,3H,3aH,4H,8bH-pyrrolo[3,4-b]indole-3-carboxylate
null
null
null
InChI=1S/C18H25N3O2/c1-15(22)20-11-12-21(18(23)14-20)17-7-9-19(10-8-17)13-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3
AKGZHEZLGJXBFH-UHFFFAOYSA-N
CC(=O)N1CCN(C2CCN(CC3=CC=CC=C3)CC2)C(=O)C1
C18H25N3O2
null
null
4-acetyl-1-(1-benzylpiperidin-4-yl)piperazin-2-one
null
null
null
InChI=1S/C30H33N7O4S/c1-31-30-32-28(37(33-30)25-16-21-8-4-5-9-22(21)17-26(25)42(3,40)41)29(39)36-15-12-20-10-11-23(18-24(20)36)34(2)27(38)19-35-13-6-7-14-35/h4-5,8-11,16-18H,6-7,12-15,19H2,1-3H3,(H,31,33)
AKHBMJMMENYVSR-UHFFFAOYSA-N
CNC1=NN(C(=N1)C(=O)N1CCC2=CC=C(C=C12)N(C)C(=O)CN1CCCC1)C1=CC2=C(C=CC=C2)C=C1[S](C)(=O)=O
C30H33N7O4S
CNC1=NN(C(=N1)C(=O)N1CCC2=CC=C(C=C12)N(C)C(=O)CN1CCCC1)C1=CC2=C(C=CC=C2)C=C1S(C)(=O)=O
null
N-{1-[1-(3-methanesulfonylnaphthalen-2-yl)-3-(methylamino)-1H-1,2,4-triazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C24H23F2N3OS/c1-3-11-31(12-4-2)29-24(30)18-13-15-7-5-6-8-17(15)21-22(18)28-23(27-21)16-9-10-19(25)20(26)14-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,27,28)
AKHCHYFCHOXWNU-UHFFFAOYSA-N
CCC[S](CCC)=NC(=O)C1=CC2=CC=CC=C2C2=C1N=C(N2)C1=CC(F)=C(F)C=C1
C24H23F2N3OS
null
null
2-(3,4-difluorophenyl)-N-(dipropyl-λ⁴-sulfanylidene)-1H-naphtho[1,2-d]imidazole-4-carboxamide
null
null
null
InChI=1S/C25H30N6O4S/c1-17-27-25(31(28-17)22-15-19-7-3-2-6-18(19)14-21(22)24(26)33)23(32)16-29-11-8-20(9-12-29)30-10-4-5-13-36(30,34)35/h2-3,6-7,14-15,20H,4-5,8-13,16H2,1H3,(H2,26,33)
AKHFNGGOJSVKBZ-UHFFFAOYSA-N
CC1=NN(C(=N1)C(=O)CN1CCC(CC1)N1CCCC[S]1(=O)=O)C1=CC2=C(C=CC=C2)C=C1C(N)=O
C25H30N6O4S
null
null
3-(5-{2-[4-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)piperidin-1-yl]acetyl}-3-methyl-1H-1,2,4-triazol-1-yl)naphthalene-2-carboxamide
null
null
null
InChI=1S/C11H13N3O6/c1-19-10(15)12-9(13-11(16)20-2)7-3-5-8(6-4-7)14(17)18/h3-6,9H,1-2H3,(H,12,15)(H,13,16)
AKHFXPMRYBXGBC-UHFFFAOYSA-N
COC(=O)NC(NC(=O)OC)C1=CC=C(C=C1)[N](=O)=O
C11H13N3O6
COC(=O)NC(C1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC
methyl N-[(methoxycarbonylamino)-(4-nitrophenyl)methyl]carbamate
methyl N-{[(methoxycarbonyl)amino](4-nitrophenyl)methyl}carbamate
null
null
null
InChI=1S/C19H18ClN5O4S/c1-4-30(27,28)19-17(23-15-8-21-16(9-24(15)19)29-11(2)3)25-10-22-14-7-12(20)5-6-13(14)18(25)26/h5-11H,4H2,1-3H3
AKHGGGZSDOCOPD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(OC(C)C)=CN12)N1C=NC2=CC(Cl)=CC=C2C1=O
C19H18ClN5O4S
null
null
7-chloro-3-[3-(ethanesulfonyl)-6-(propan-2-yloxy)imidazo[1,2-a]pyrazin-2-yl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C24H19F6N9O2S/c1-2-7-33-42(40,41)21-20(34-19-6-3-16(11-38(19)21)39-12-32-22(31)37-39)18-5-4-17(35-36-18)13-8-14(23(25,26)27)10-15(9-13)24(28,29)30/h3-6,8-12,33H,2,7H2,1H3,(H2,31,37)
AKHJTTDEDIKHIA-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=NC(N)=N1)C1=CC=C(N=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C24H19F6N9O2S
null
null
6-(3-amino-1H-1,2,4-triazol-1-yl)-2-{6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl}-N-propylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H21BrN2O5/c1-6-28-21(26)29-18-17(20(25)24(4)23-19(18)27-5)16-14(22)10-9-13-8-7-11(2)12(3)15(13)16/h7-10H,6H2,1-5H3
AKHMJTJVWNALEZ-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1OC)C1=C(Br)C=CC2=C1C(C)=C(C)C=C2
C21H21BrN2O5
null
null
5-(2-bromo-7,8-dimethylnaphthalen-1-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C10H16ClNO3S/c1-9(2)6-3-4-10(9,5-16(12,14)15)8(13)7(6)11/h6-7H,3-5H2,1-2H3,(H2,12,14,15)/t6-,7+,10-/m1/s1
AKHNTKJAMBQNNB-MATHAZKKSA-N
[H][C@@]12CC[C@@](C[S](N)(=O)=O)(C(=O)[C@H]1Cl)C2(C)C
C10H16ClNO3S
[H]C12CCC(CS(N)(=O)=O)(C(=O)C1Cl)C2(C)C
null
[(1S,3S,4S)-3-chloro-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
null
null
null
InChI=1S/C15H24N2O2.ClH/c18-13-12-15(6-2-3-7-15)14(19)17(13)11-10-16-8-4-1-5-9-16;/h1-12H2;1H
AKHPBRNLHPRURX-UHFFFAOYSA-N
Cl.O=C1CC2(CCCC2)C(=O)N1CCN1CCCCC1
C15H25ClN2O2
null
null
2-[2-(piperidin-1-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione hydrochloride
null
null
null
InChI=1S/C16H11Cl2N3O.2ClH/c17-11-5-10(6-12(18)7-11)14-3-4-15(22-14)13-2-1-9(8-21-13)16(19)20;;/h1-8H,(H3,19,20);2*1H
AKHQGFSJFRCWQS-UHFFFAOYSA-N
NC(=N)C1=CC=C(N=C1)C1=CC=C(O1)C1=CC(Cl)=CC(Cl)=C1.Cl.Cl
C16H13Cl4N3O
Cl.Cl.NC(=N)C1=CC=C(N=C1)C1=CC=C(O1)C1=CC(Cl)=CC(Cl)=C1
null
6-[5-(3,5-dichlorophenyl)furan-2-yl]pyridine-3-carboximidamide dihydrochloride
null
null
null
InChI=1S/C17H22Cl2N4/c1-9(2)10(3)7-8-14-15(17(19)21-20-16(14)18)23-13(6)11(4)12(5)22-23/h9H,3,7-8H2,1-2,4-6H3
AKHSJHUIXALYSY-UHFFFAOYSA-N
CC(C)C(=C)CCC1=C(Cl)N=NC(Cl)=C1N1N=C(C)C(C)=C1C
C17H22Cl2N4
null
null
3,6-dichloro-4-(4-methyl-3-methylidenepentyl)-5-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyridazine
null
null
null
InChI=1S/C28H38N2O6S/c1-7-37(34,35)22-11-8-19(9-12-22)24(14-15-31)29-26(32)20-10-13-23-21(16-20)17-30(25(23)18(2)3)27(33)36-28(4,5)6/h8-13,16,18,24-25,31H,7,14-15,17H2,1-6H3,(H,29,32)/t24-,25+/m0/s1
AKHWSBKFHKGJHK-LOSJGSFVSA-N
CCS(=O)(=O)C1=CC=C(C=C1)[C@H](CCO)NC(=O)C2=CC3=C(C=C2)[C@H](N(C3)C(=O)OC(C)(C)C)C(C)C
C28H38N2O6S
CCS(=O)(=O)C1=CC=C(C=C1)C(CCO)NC(=O)C2=CC3=C(C=C2)C(N(C3)C(=O)OC(C)(C)C)C(C)C
tert-butyl (1R)-5-[[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]carbamoyl]-1-propan-2-yl-1,3-dihydroisoindole-2-carboxylate
tert-butyl (1R)-5-{[(1S)-1-[4-(ethanesulfonyl)phenyl]-3-hydroxypropyl]carbamoyl}-1-(propan-2-yl)-2,3-dihydro-1H-isoindole-2-carboxylate
null
null
null
InChI=1S/C19H14BrClFN3O4/c1-2-5-29-18(26)8-13(11-3-4-17(25(27)28)16(22)7-11)14(9-23)12-6-15(20)19(21)24-10-12/h2-4,6-7,10,13-14H,1,5,8H2/t13-,14+/m1/s1
AKIFTMZRVSIILJ-DUXBJXIBSA-N
FC1=C(C=CC(=C1)[C@@H](CC(=O)OCC=C)[C@@H](C#N)C1=CN=C(Cl)C(Br)=C1)[N](=O)=O
C19H14BrClFN3O4
null
null
prop-2-en-1-yl (3S,4R)-4-(5-bromo-6-chloropyridin-3-yl)-4-cyano-3-(3-fluoro-4-nitrophenyl)butanoate
null
null
null
InChI=1S/C31H40O/c1-27(2)17-14-21-30(5)23-16-25-31(6)24-15-22-29(4)20-12-11-19-28(3)18-10-8-7-9-13-26-32/h7-13,15-20,22-26H,14,21H2,1-6H3/b8-7+,12-11+,13-9+,18-10+,22-15+,25-16+,28-19+,29-20+,30-23+,31-24+
AKIIFBIGSBSQRS-QWMCOTCVSA-N
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C\C=C\C=O
C31H40O
null
null
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-8,13,17,21,25-pentamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal
null
null
null
InChI=1S/C12H18N4O/c1-3-16(4-2)8-9-17-12-10-6-5-7-13-11(10)14-15-12/h5-7H,3-4,8-9H2,1-2H3,(H,13,14,15)
AKIIKCGDNWKBLN-UHFFFAOYSA-N
CCN(CC)CCOC1=NNC2=NC=CC=C12
C12H18N4O
CCN(CC)CCOC1=NNC2=C1C=CC=N2
N,N-diethyl-2-(1H-pyrazolo[3,4-b]pyridin-3-yloxy)ethanamine
diethyl(2-{1H-pyrazolo[3,4-b]pyridin-3-yloxy}ethyl)amine
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000304","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substitu...
null
null
InChI=1S/C12H9ClFNO/c13-10-3-1-9(7-16)11(5-10)8-2-4-12(14)15-6-8/h1-6,16H,7H2
AKIKZRUNWGCFGM-UHFFFAOYSA-N
OCC1=C(C=C(Cl)C=C1)C1=CN=C(F)C=C1
C12H9ClFNO
OCC1=C(C=C(Cl)C=C1)C1=CN=C(F)C=C1
null
[4-chloro-2-(6-fluoropyridin-3-yl)phenyl]methanol
null
null
null
InChI=1S/C11H11S3.ClHO4/c1-8-3-5-9(6-4-8)10-7-11(12-2)14-13-10;2-1(3,4)5/h3-7H,1-2H3;(H,2,3,4,5)/q+1;/p-1
AKILTHHHUSHVFK-UHFFFAOYSA-M
null
C11H11ClO4S3
null
3-(4-methylphenyl)-5-methylsulfanyldithiol-1-ium;perchlorate
3-(4-methylphenyl)-5-(methylsulfanyl)-1λ⁴,2-dithiol-1-ylium perchlorate
null
null
null
InChI=1S/C20H19N5O5/c21-24-12-6-13(7-12)25-17(18-22-3-4-29-18)23-9-14(19(25)27)20(28)30-16-8-15(26)10-1-2-11(16)5-10/h3-4,8-11,13H,1-2,5-7,21H2
AKIQYADXWUYNDO-UHFFFAOYSA-N
NN=C1CC(C1)N1C(=O)C(=CN=C1C1=NC=CO1)C(=O)OC1=CC(=O)C2CCC1C2
C20H19N5O5
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 1-(3-hydrazinylidenecyclobutyl)-2-(1,3-oxazol-2-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C14H19NO2/c1-5-17-13(16)11-8-10-6-7-14(3,4)12(10)15-9(11)2/h8H,5-7H2,1-4H3
AKIRRGSEMDRJKD-UHFFFAOYSA-N
CCOC(=O)C1=C(C)N=C2C(CCC2(C)C)=C1
C14H19NO2
CCOC(=O)C1=CC2=C(C(CC2)(C)C)N=C1C
ethyl 2,7,7-trimethyl-5,6-dihydrocyclopenta[b]pyridine-3-carboxylate
ethyl 2,7,7-trimethyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylate
{"alternativeparents":["CHEMONTID:0004152","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000089","directparent":"CHEMONTID:0002414","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C52H37NOS/c1-51(2)38-21-8-10-23-40(38)52(41-24-11-9-22-39(41)51)42-25-12-14-28-46(42)54-47-32-31-35(33-43(47)52)53(44-26-13-6-19-36(44)34-17-4-3-5-18-34)45-27-16-30-49-50(45)37-20-7-15-29-48(37)55-49/h3-33H,1-2H3
AKISDVZEMAVUTI-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2(C3=CC=CC=C3OC3=CC=C(C=C23)N(C2=C3C(SC4=CC=CC=C34)=CC=C2)C2=C(C=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12
C52H37NOS
null
null
N-{[1,1'-biphenyl]-2-yl}-10,10-dimethyl-N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-10H-spiro[anthracene-9,9'-xanthen]-7'-amine
null
null
null
InChI=1S/C27H31F4NOS2/c1-3-24(18-8-5-4-6-9-18)35-25(32-19-10-7-11-20(16-19)33-2)14-15-34-21-12-13-22(26(28)29)23(17-21)27(30)31/h7,10-18,24,26-27H,3-6,8-9H2,1-2H3/b15-14+,32-25?
AKIUJIJHJHPDDR-JUHDVWMMSA-N
CCC(SC(\C=C\SC1=CC(C(F)F)=C(C=C1)C(F)F)=NC1=CC(OC)=CC=C1)C1CCCCC1
C27H31F4NOS2
null
null
(2E)-3-{[3,4-bis(difluoromethyl)phenyl]sulfanyl}-1-[(1-cyclohexylpropyl)sulfanyl]-N-(3-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C26H29NO5/c1-16-7-8-18(17-9-11-19(12-10-17)27(30)31)14-20(16)24-22(28)15-21(25(24)29)26(2,3)23-6-4-5-13-32-23/h7-12,14,21,23,28H,4-6,13,15H2,1-3H3
AKJBJTWQWBFSBK-UHFFFAOYSA-N
CC1=CC=C(C=C1C1=C(O)CC(C1=O)C(C)(C)C1CCCCO1)C1=CC=C(C=C1)[N](=O)=O
C26H29NO5
null
null
3-hydroxy-2-{4-methyl-4'-nitro-[1,1'-biphenyl]-3-yl}-5-[2-(oxan-2-yl)propan-2-yl]cyclopent-2-en-1-one
null
null
null
InChI=1S/C23H23BrN4O4S2/c1-5-34-20-8-6-7-17(28-23(29)27(2)25-26-28)16(20)13-31-18-10-9-14(11-19(18)30-3)15-12-21(24)32-22(15)33-4/h6-12H,5,13H2,1-4H3
AKJDJURHOMANKD-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)C1=C(OC(Br)=C1)SC
C23H23BrN4O4S2
null
null
1-[2-({4-[5-bromo-2-(methylsulfanyl)furan-3-yl]-2-methoxyphenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H11BrClNO/c1-17-13-10(7-11(14)8-16-13)6-9-2-4-12(15)5-3-9/h2-5,7-8H,6H2,1H3
AKJFVDARYGRIFY-UHFFFAOYSA-N
COC1=C(CC2=CC=C(Cl)C=C2)C=C(Br)C=N1
C13H11BrClNO
COC1=NC=C(C=C1CC2=CC=C(C=C2)Cl)Br
5-bromo-3-[(4-chlorophenyl)methyl]-2-methoxypyridine
5-bromo-3-[(4-chlorophenyl)methyl]-2-methoxypyridine
null
{"wo":1}
null
InChI=1S/C28H31F2N5O6/c1-3-39-27(38)22-14-33(24(36)15-35-17(2)13-20(32-35)25(29)30)11-12-34(22)28-31-21(16-40-28)26(37)41-23-10-6-8-18-7-4-5-9-19(18)23/h4-5,7,9,13,16,22-23,25H,3,6,8,10-12,14-15H2,1-2H3
AKJHSTRVDAKBPH-UHFFFAOYSA-N
CCOC(=O)C1CN(CCN1C1=NC(=CO1)C(=O)OC1CCCC2=CC=CC=C12)C(=O)CN1N=C(C=C1C)C(F)F
C28H31F2N5O6
null
null
ethyl 4-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-1-{4-[(1,2,3,4-tetrahydronaphthalen-1-yloxy)carbonyl]-1,3-oxazol-2-yl}piperazine-2-carboxylate
null
null
null
InChI=1S/C34H52N10O13/c1-16(39-30(52)20(9-12-25(37)48)41-29(51)19(35)8-11-24(36)47)28(50)40-21(10-13-26(38)49)31(53)43-23(15-45)32(54)44-27(17(2)46)33(55)42-22(34(56)57)14-18-6-4-3-5-7-18/h3-7,16-17,19-23,27,45-46H,8-15,35H2,1-2H3,(H2,36,47)(H2,37,48)(H2,38,49)(H,39,52)(H,40,50)(H,41,51)(H,42,55)(H,43,53)(H,44,54)(H,56...
AKJIKLUENQXPCB-AZXFBMGVSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C34H52N10O13
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carbamoylbutanamido]propanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C24H18Cl2N8O/c1-14-17(12-33(2)31-14)24(35)28-18-11-7-6-10-16(18)19-20(25)29-23(30-21(19)26)22-27-13-34(32-22)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,28,35)
AKJLIUKIXHCSHJ-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(Cl)N=C(N=C2Cl)C2=NN(C=N2)C2=CC=CC=C2)C(C)=N1
C24H18Cl2N8O
null
null
N-{2-[4,6-dichloro-2-(1-phenyl-1H-1,2,4-triazol-3-yl)pyrimidin-5-yl]phenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C75H107N15O16P.CN.Co/c1-13-103-62(99)37-89(36-45-17-14-15-26-81-45)28-16-27-82-60(97)23-20-46-50-32-54-71(7,8)47(18-21-55(76)92)63(86-54)43(5)67-72(9,25-24-61(98)83-35-42(4)105-107(101,102)106-66-53(38-91)104-70(65(66)100)90-39-84-51-29-40(2)41(3)30-52(51)90)49(31-57(78)94)69(87-67)75(12)74(11,34-59(80)96)48(1...
AKJNXUPONMGAEF-UHFFFAOYSA-M
O=C(CCC1C(C2=C(C3=[N]4C(C5C(CC(=O)N)C6(CCC(=O)NCC(O[P]([O-])(OC7C(O)C(N8C9=CC(=C(C)C=C9[N]([Co+3]449([N]%10=C(C(CCC(=O)N)C(C%10=CC1=[N]24)(C)C)C(=C6[N-]59)C)[C-]#N)=C8)C)OC7CO)=O)C)C)(C(C3CCC(=O)N)(C)CC(N)=O)C)C)(CC(N)=O)C)NCCCN(CC(OCC)=O)CC1=CC=CC=N1
C76H106CoN16O16P
null
null
null
null
null
null
InChI=1S/C18H17NOS/c1-3-18(4-2)17-14(16-15(20-17)10-11-21-16)12-19(18)13-8-6-5-7-9-13/h5-11H,3-4H2,1-2H3/i1D3,2D3,3D2,4D2
AKJPBMUAFXIIPB-MWUKXHIBSA-N
[2H]C([2H])([2H])C([2H])([2H])C1(N([C]C2=C1OC1=C2SC=C1)C1=CC=CC=C1)C([2H])([2H])C([2H])([2H])[2H]
C18H17NOS
null
null
9,9-bis[(1,1,2,2,2-²H₅)ethyl]-10-phenyl-7-oxa-3-thia-10-azatricyclo[6.3.0.0²,⁶]undeca-1(8),2(6),4-trien-11-ylidene
null
null
null
InChI=1S/C21H20N2O2/c1-23(2)20-11-7-6-10-18(20)22-19-14-16(12-13-17(19)21(24)25)15-8-4-3-5-9-15/h3-14,22H,1-2H3,(H,24,25)
AKJQKXZHMPYIKF-UHFFFAOYSA-N
CN(C)C1=C(NC2=C(C=CC(=C2)C2=CC=CC=C2)C(O)=O)C=CC=C1
C21H20N2O2
CN(C)C1=CC=CC=C1NC2=C(C=CC(=C2)C3=CC=CC=C3)C(=O)O
2-[2-(dimethylamino)anilino]-4-phenylbenzoic acid
3-{[2-(dimethylamino)phenyl]amino}-[1,1'-biphenyl]-4-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002948","CHEMONTID:0002565","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0002453","CHEMONTID:0003890","CHEMONTID:0004176","CHEMONTID:0002451","CHEMONTID:0001205","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"ep":2,"ca":1,"us":2}
null
InChI=1S/C30H28ClN7OS/c1-36-11-13-38(14-12-36)19-23-5-7-27(39-23)20-3-6-24-26(15-20)34-18-21(17-32)29(24)35-22-4-8-28(25(31)16-22)40-30-33-9-10-37(30)2/h3-10,15-16,18H,11-14,19H2,1-2H3,(H,34,35)
AKJTWKMGMADKOI-UHFFFAOYSA-N
CN1CCN(CC1)CC2=CC=C(O2)C3=CC4=NC=C(C(=C4C=C3)NC5=CC(=C(C=C5)SC6=NC=CN6C)Cl)C#N
C30H28ClN7OS
CN1CCN(CC1)CC2=CC=C(O2)C3=CC4=NC=C(C(=C4C=C3)NC5=CC(=C(C=C5)SC6=NC=CN6C)Cl)C#N
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl}quinoline-3-carbonitrile
{"alternativeParents":["CHEMONTID:0003864","CHEMONTID:0000284","CHEMONTID:0002359","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0003358","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0002453","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0002239","CHEMONTID:0000362","CHEMONTID:000326...
{"ca":1,"cn":1,"de":1,"ep":2,"jp":1,"us":4,"wo":3}
null
InChI=1S/C25H30O4/c1-19-17-24(27)23(16-15-21(26)18-20-11-7-6-8-12-20)22(19)13-9-4-2-3-5-10-14-25(28)29/h6-8,11-12,21-24,26-27H,1-3,5,10,13-14,17-18H2,(H,28,29)/t21-,22+,23-,24-/m1/s1
AKJVXXCHNIIWRC-UEQSERJNSA-N
O[C@@H](CC1=CC=CC=C1)C#C[C@H]1[C@H](O)CC(=C)[C@@H]1CC#CCCCCCC(O)=O
C25H30O4
OC(CC1=CC=CC=C1)C#CC1C(O)CC(=C)C1CC#CCCCCCC(O)=O
null
9-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenylbut-1-yn-1-yl]-5-methylidenecyclopentyl]non-7-ynoic acid
null
null
null
InChI=1S/C15H18N4O.2ClH.2H2O/c20-14-10-19-9-11-8-12(18-6-2-1-3-7-18)4-5-13(11)16-15(19)17-14;;;;/h4-5,8H,1-3,6-7,9-10H2,(H,16,17,20);2*1H;2*1H2
AKJWRDJLXCDUPV-UHFFFAOYSA-N
O.O.O=C1CN2CC3=CC(=CC=C3NC2=N1)N1CCCCC1.Cl.Cl
C15H24Cl2N4O3
null
null
7-(piperidin-1-yl)-2H,3H,5H,10H-imidazo[2,1-b]quinazolin-2-one dihydrate dihydrochloride
null
null
null
InChI=1S/C18H21ClO3S/c1-14-8-11-16(12-9-14)23(21,22)18(2,19)17(20)13-10-15-6-4-3-5-7-15/h3-9,11-12,17,20H,10,13H2,1-2H3/t17-,18-/m1/s1
AKJYJCKLMMGWGH-QZTJIDSGSA-N
CC1=CC=C(C=C1)[S](=O)(=O)[C@@](C)(Cl)[C@H](O)CCC1=CC=CC=C1
C18H21ClO3S
CC1=CC=C(C=C1)S(=O)(=O)C(C)(Cl)C(O)CCC1=CC=CC=C1
null
(3R,4S)-4-chloro-4-(4-methylbenzenesulfonyl)-1-phenylpentan-3-ol
null
null
null
InChI=1S/C20H17ClF6N2O3S2/c21-14-3-1-13(16(22)10-14)11-34(31,32)28-15-4-5-17-12(9-15)2-6-18(30)29(17)7-8-33-20(26,27)19(23,24)25/h1,3-5,9-10,28H,2,6-8,11H2
AKKCAMGSLSOBDH-UHFFFAOYSA-N
FC1=C(C[S](=O)(=O)NC2=CC=C3N(CCSC(F)(F)C(F)(F)F)C(=O)CCC3=C2)C=CC(Cl)=C1
C20H17ClF6N2O3S2
null
null
1-(4-chloro-2-fluorophenyl)-N-(2-oxo-1-{2-[(1,1,2,2,2-pentafluoroethyl)sulfanyl]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
null
null
null
InChI=1S/C17H15ClF3N3O2S/c18-13-4-3-11(7-15(13)27(26)9-17(19,20)21)16(25)24-23-14-5-6-22-8-12(14)10-1-2-10/h3-8,10H,1-2,9H2,(H,22,23)(H,24,25)
AKKCTQKXHVOIIU-UHFFFAOYSA-N
FC(F)(F)C[S](=O)C1=C(Cl)C=CC(=C1)C(=O)NNC1=CC=NC=C1C1CC1
C17H15ClF3N3O2S
null
null
4-chloro-N'-(3-cyclopropylpyridin-4-yl)-3-(2,2,2-trifluoroethanesulfinyl)benzohydrazide
null
null
null
InChI=1S/C16H11FN6O3S/c1-26-14-4-5-20-16(21-14)27(24,25)11-2-3-13-12(6-11)15(17)23(22-13)10-7-18-9-19-8-10/h2-9H,1H3
AKKFVJYLZQNATL-UHFFFAOYSA-N
COC1=NC(=NC=C1)[S](=O)(=O)C1=CC2=C(F)N(N=C2C=C1)C1=CN=CN=C1
C16H11FN6O3S
null
null
3-fluoro-5-[(4-methoxypyrimidin-2-yl)sulfonyl]-2-(pyrimidin-5-yl)-2H-indazole
null
null
null
InChI=1S/C43H56N10O14S/c1-22(49-40(63)29(13-15-36(58)59)51-38(61)23(2)48-39(62)27(44)12-14-35(56)57)37(60)47-19-33(54)46-20-34(55)50-32(21-68)42(65)52-30(16-24-8-4-3-5-9-24)41(64)53-31(43(66)67)17-25-18-45-28-11-7-6-10-26(25)28/h3-11,18,22-23,27,29-32,45,68H,12-17,19-21,44H2,1-2H3,(H,46,54)(H,47,60)(H,48,62)(H,49,63)(H...
AKKGFZLYHWNKCE-AXXRRYQRSA-N
C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C43H56N10O14S
null
null
(4S)-4-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]propanamido]-4-{[(1S)-1-({[({[(1R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C25H22Cl2F2N2OSi/c1-33(2,3)14-12-18-6-8-19(9-7-18)24(25(28,29)21-5-4-13-30-16-21)31-32-17-20-15-22(26)10-11-23(20)27/h4-11,13,15-16H,17H2,1-3H3
AKKHSKJYWWRDSZ-UHFFFAOYSA-N
C[Si](C)(C)C#CC1=CC=C(C=C1)C(=NOCC1=C(Cl)C=CC(Cl)=C1)C(F)(F)C1=CN=CC=C1
C25H22Cl2F2N2OSi
null
null
[(2,5-dichlorophenyl)methoxy][2,2-difluoro-2-(pyridin-3-yl)-1-{4-[2-(trimethylsilyl)ethynyl]phenyl}ethylidene]amine
null
null
null
InChI=1S/C14H19FN2O4S/c1-2-3-4-5-13(18)17-22(20,21)12-8-6-11(7-9-12)16-14(19)10-15/h6-9H,2-5,10H2,1H3,(H,16,19)(H,17,18)
AKKIIHPKUVDOJG-UHFFFAOYSA-N
CCCCCC(=O)N[S](=O)(=O)C1=CC=C(NC(=O)CF)C=C1
C14H19FN2O4S
null
null
N-[4-(2-fluoroacetamido)benzenesulfonyl]hexanamide
null
null
null
InChI=1S/C21H18N2O4/c1-13-20(16-9-10-17(22)18(12-16)23(25)26)21(14(2)27-13)19(24)11-8-15-6-4-3-5-7-15/h3-12H,22H2,1-2H3
AKKLOVULCMTOEQ-UHFFFAOYSA-N
CC1=C(C(=O)C=CC2=CC=CC=C2)C(=C(C)O1)C1=CC(=C(N)C=C1)[N](=O)=O
C21H18N2O4
null
null
1-[4-(4-amino-3-nitrophenyl)-2,5-dimethylfuran-3-yl]-3-phenylprop-2-en-1-one
null
null
null
InChI=1S/C44H57N7O9/c1-31(2)43(50-41(52)9-6-17-46-40-29-32(3)16-18-47-40)44(55)49-38(30-42(53)54)34-12-10-33(11-13-34)35-14-15-39(37-8-5-4-7-36(35)37)60-28-27-59-26-25-58-24-23-57-22-21-56-20-19-48-51-45/h4-5,7-8,10-16,18,29,31,38,43H,6,9,17,19-28,30H2,1-3H3,(H,46,47)(H,49,55)(H,50,52)(H,53,54)/t38-,43-/m0/s1
AKKMOPLUBGSANU-SEAIMCLSSA-N
CC1=CC(=NC=C1)NCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C2=CC=C(C=C2)C3=CC=C(C4=CC=CC=C43)OCCOCCOCCOCCOCCN=[N+]=[N-]
C44H57N7O9
CC1=CC(=NC=C1)NCCCC(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C2=CC=C(C=C2)C3=CC=C(C4=CC=CC=C43)OCCOCCOCCOCCOCCN=[N+]=[N-]
(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-3-methyl-2-[4-[(4-methylpyridin-2-yl)amino]butanoylamino]butanoyl]amino]propanoic acid
(3S)-3-(4-{4-[(14-azido-3,6,9,12-tetraoxatetradecan-1-yl)oxy]naphthalen-1-yl}phenyl)-3-[(2S)-3-methyl-2-{4-[(4-methylpyridin-2-yl)amino]butanamido}butanamido]propanoic acid
null
null
null
InChI=1S/C16H16N4O3S.ClH/c1-9-13(16(22)23-2)14(10-3-5-19-6-4-10)11(7-17)15(20-9)24-8-12(18)21;/h3-6,14,20H,8H2,1-2H3,(H2,18,21);1H
AKKQCEZEAZNYIP-UHFFFAOYSA-N
Cl.COC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1C1=CC=NC=C1
C16H17ClN4O3S
null
null
methyl 6-[(carbamoylmethyl)sulfanyl]-5-cyano-2-methyl-1,4-dihydro-[4,4'-bipyridine]-3-carboxylate hydrochloride
null
null
null
InChI=1S/C18H21NS/c1-2-6-16(7-3-1)18(19-11-4-5-12-19)10-8-17-15(14-18)9-13-20-17/h1-3,6-7,9,13H,4-5,8,10-12,14H2
AKKUMQPDWMMAHA-UHFFFAOYSA-N
null
C18H21NS
null
1-(5-phenyl-6,7-dihydro-4H-1-benzothiophen-5-yl)pyrrolidine
1-(5-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)pyrrolidine
null
null
null
InChI=1S/C23H25BrN2O2/c1-15-4-6-17(7-5-15)19(11-22(27)28-14-23(3)8-9-23)20(12-25)18-10-21(24)16(2)26-13-18/h4-7,10,13,19-20H,8-9,11,14H2,1-3H3/t19-,20+/m1/s1
AKKWJOVAJIGLCI-MYKRFBFLSA-N
CC1=CC=C(C=C1)[C@@H](CC(=O)OCC1(C)CC1)[C@@H](C#N)C1=CN=C(C)C(Br)=C1
C23H25BrN2O2
null
null
(1-methylcyclopropyl)methyl (3S,4R)-4-(5-bromo-6-methylpyridin-3-yl)-4-cyano-3-(4-methylphenyl)butanoate
null
null
null
InChI=1S/C22H17BrF3N5OS/c1-11-5-4-6-19(31-22(32)30(3)28-29-31)14(11)10-33-20-8-15(23)13(7-16(20)24)18-9-17(25)21(26)12(2)27-18/h4-9H,10H2,1-3H3
AKKXNTFTVUONLP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(F)C=C(C(Br)=C2)C2=CC(F)=C(F)C(C)=N2)C(C)=CC=C1
C22H17BrF3N5OS
null
null
1-[2-({[5-bromo-4-(4,5-difluoro-6-methylpyridin-2-yl)-2-fluorophenyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H19INO2/c1-8(7-11(2,3)4)13-9(12)5-6-10/h8H,5-7H2,1-4H3/q+1
AKKYLQRSEOHKRY-UHFFFAOYSA-N
CC(C[N+](C)(C)C)OC(=O)CCI
C9H19INO2
CC(C[N+](C)(C)C)OC(=O)CCI
2-(3-iodopropanoyloxy)propyl-trimethylazanium
{2-[(3-iodopropanoyl)oxy]propyl}trimethylazanium
null
null
null
InChI=1S/C10H5Cl3OS/c11-3-5-4-15-9-2-8(13)7(12)1-6(9)10(5)14/h1-3H,4H2/b5-3+
AKLDUKLJARBMHC-HWKANZROSA-N
Cl\C=C1/CSC2=CC(Cl)=C(Cl)C=C2C1=O
C10H5Cl3OS
null
null
(3Z)-6,7-dichloro-3-(chloromethylidene)-3,4-dihydro-2H-1-benzothiopyran-4-one
null
null
null
InChI=1S/C19H30O4/c1-4-21-19(20)17(3)12-6-5-10-16(2)11-9-15-23-18-13-7-8-14-22-18/h5-6,10,12,18H,4,7-9,11,13-15H2,1-3H3/b6-5+,16-10-,17-12+
AKLFEHMRTDSFMF-FLQLQPCQSA-N
CCOC(=O)C(\C)=C\C=C\C=C(\C)CCCOC1CCCCO1
C19H30O4
null
null
ethyl (2E,4E,6Z)-2,7-dimethyl-10-(oxan-2-yloxy)deca-2,4,6-trienoate
null
null
null
InChI=1S/C17H15F2N3O2/c1-10(4-5-20)6-11-9-23-16-13(19)2-3-14(15(11)16)24-17-21-7-12(18)8-22-17/h2-3,7-8,10-11H,4,6,9H2,1H3
AKLFUVHWAJHCMK-UHFFFAOYSA-N
CC(CC#N)CC1COC2=C(F)C=CC(OC3=NC=C(F)C=N3)=C12
C17H15F2N3O2
null
null
4-{7-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-2,3-dihydro-1-benzofuran-3-yl}-3-methylbutanenitrile
null
null
null
InChI=1S/C18H19Br2NO5S/c1-18(2,3)26-17(22)21-27(23,24)16-6-4-15(5-7-16)25-11-12-8-13(19)10-14(20)9-12/h4-10H,11H2,1-3H3,(H,21,22)
AKLHNIRTYTZCGP-UHFFFAOYSA-N
CC(C)(C)OC(=O)N[S](=O)(=O)C1=CC=C(OCC2=CC(Br)=CC(Br)=C2)C=C1
C18H19Br2NO5S
CC(C)(C)OC(=O)NS(=O)(=O)C1=CC=C(C=C1)OCC2=CC(=CC(=C2)Br)Br
tert-butyl N-[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylcarbamate
tert-butyl N-{4-[(3,5-dibromophenyl)methoxy]benzenesulfonyl}carbamate
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0000270","CHEMONTID:0003137","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000031","...
null
null
InChI=1S/C16H8BrClF4N2OS/c17-14-10(19)4-5-11(13(14)12(26)3-1-2-6-18)25-15-23-7-9(8-24-15)16(20,21)22/h4-5,7-8H,1,3H2
AKLLMHVFMIQFTQ-UHFFFAOYSA-N
FC1=C(Br)C(C(=S)CCC#CCl)=C(OC2=NC=C(C=N2)C(F)(F)F)C=C1
C16H8BrClF4N2OS
null
null
1-(2-bromo-3-fluoro-6-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}phenyl)-5-chloropent-4-yne-1-thione
null
null
null
InChI=1S/C21H28N6O/c1-2-3-12-28-21-24-19-18(14-23-27(19)20(22)25-21)13-16-6-8-17(9-7-16)15-26-10-4-5-11-26/h6-9,14H,2-5,10-13,15H2,1H3,(H2,22,24,25)
AKLNXOHHHSJZMD-UHFFFAOYSA-N
CCCCOC1=NC2=C(C=NN2C(=N1)N)CC3=CC=C(C=C3)CN4CCCC4
C21H28N6O
CCCCOC1=NC2=C(C=NN2C(=N1)N)CC3=CC=C(C=C3)CN4CCCC4
2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
2-butoxy-8-({4-[(pyrrolidin-1-yl)methyl]phenyl}methyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
null
null
null
InChI=1S/C61H40FN3/c62-43-23-16-26-45(39-43)64-54-32-15-12-29-50(54)60-56(64)34-18-36-58(60)65(57-35-17-33-55-59(57)49-28-11-14-31-53(49)63(55)44-24-8-3-9-25-44)46-37-38-48-47-27-10-13-30-51(47)61(52(48)40-46,41-19-4-1-5-20-41)42-21-6-2-7-22-42/h1-40H
AKLPGKFJRPNWAM-UHFFFAOYSA-N
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C(C=C4)N(C5=CC=CC6=C5C7=CC=CC=C7N6C8=CC=CC=C8)C9=CC=CC1=C9C2=CC=CC=C2N1C1=CC(=CC=C1)F)C1=CC=CC=C1
C61H40FN3
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C(C=C4)N(C5=CC=CC6=C5C7=CC=CC=C7N6C8=CC=CC=C8)C9=CC=CC1=C9C2=CC=CC=C2N1C1=CC(=CC=C1)F)C1=CC=CC=C1
N-(9,9-diphenylfluoren-2-yl)-N-[9-(3-fluorophenyl)carbazol-4-yl]-9-phenylcarbazol-4-amine
N-(9,9-diphenyl-9H-fluoren-2-yl)-9-(3-fluorophenyl)-N-(9-phenyl-9H-carbazol-4-yl)-9H-carbazol-4-amine
null
null
null
InChI=1S/C21H15F6N7O/c1-33-9-12(17(31-33)19(23)24)20(35)28-14-6-4-3-5-10(14)15-7-13(22)16(30-29-15)11-8-34(2)32-18(11)21(25,26)27/h3-9,19H,1-2H3,(H,28,35)
AKLQHEWGMOOJKG-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(F)=C(N=N2)C2=CN(C)N=C2C(F)(F)F)C(=N1)C(F)F
C21H15F6N7O
null
null
3-(difluoromethyl)-N-(2-{5-fluoro-6-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl}phenyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C26H24ClNO2/c1-3-18-14-20(19-7-5-4-6-8-19)11-16(2)24(18)25-22(29)15-21(26(25)30)12-17-9-10-28-23(27)13-17/h4-11,13-14,21,25H,3,12,15H2,1-2H3
AKLSHCRASVNBCA-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(CC3=CC=NC(Cl)=C3)C2=O)C(C)=CC(=C1)C1=CC=CC=C1
C26H24ClNO2
null
null
4-[(2-chloropyridin-4-yl)methyl]-2-{3-ethyl-5-methyl-[1,1'-biphenyl]-4-yl}cyclopentane-1,3-dione
null
null
null
InChI=1S/C25H22ClFN4O3S/c1-15-23(29-35(2,33)34)24(20-5-3-4-6-21(20)26)30(25(15)32)19-11-12-22-16(13-19)14-28-31(22)18-9-7-17(27)8-10-18/h3-15,23-24,29H,1-2H3/t15-,23-,24+/m0/s1
AKLVWJGLZGDDJD-DHDVTUAHSA-N
C[C@H]1[C@H](N[S](C)(=O)=O)[C@H](N(C1=O)C1=CC=C2N(N=CC2=C1)C1=CC=C(F)C=C1)C1=C(Cl)C=CC=C1
C25H22ClFN4O3S
CC1C(NS(C)(=O)=O)C(N(C1=O)C1=CC=C2N(N=CC2=C1)C1=CC=C(F)C=C1)C1=C(Cl)C=CC=C1
null
N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)-1H-indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]methanesulfonamide
null
null
null
InChI=1S/C20H25N3O/c1-3-20-9-6-10-23(13-20)12-17(24-2)18-14-7-4-5-8-16(14)22-19(18)15(20)11-21/h4-5,7-8,15,17,22H,3,6,9-10,12-13H2,1-2H3
AKLVZAAFWDLIER-UHFFFAOYSA-N
CCC12CCCN(C1)CC(OC)C1=C(NC3=CC=CC=C13)C2C#N
C20H25N3O
CCC12CCCN(C1)CC(OC)C1=C(NC3=CC=CC=C13)C2C#N
null
1-ethyl-12-methoxy-4,14-diazatetracyclo[12.3.1.0³,¹¹.0⁵,¹⁰]octadeca-3(11),5,7,9-tetraene-2-carbonitrile
null
null
null
InChI=1S/C11H7ClN2O/c1-15-10-5-9-7(4-8(10)6-13)2-3-14-11(9)12/h2-5H,1H3
AKLXWVUWJVQCMG-UHFFFAOYSA-N
COC1=CC2=C(C=CN=C2Cl)C=C1C#N
C11H7ClN2O
COC1=CC2=C(C=CN=C2Cl)C=C1C#N
1-chloro-7-methoxyisoquinoline-6-carbonitrile
null
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004532","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Isoquinoline","Anisole","Phenol ether","Alkyl aryl ether...
{"wo":1,"us":2}
null
InChI=1S/C27H36ClNS2/c1-5-8-23-11-17-26(18-12-23)30-20-19-27(29-25-15-13-24(28)14-16-25)31-22(4)10-7-9-21(3)6-2/h11-22H,5-10H2,1-4H3/b20-19+,29-27?
AKLZFPJUZRWXBI-PSYOVHFVSA-N
CCCC1=CC=C(S\C=C\C(SC(C)CCCC(C)CC)=NC2=CC=C(Cl)C=C2)C=C1
C27H36ClNS2
null
null
(2E)-N-(4-chlorophenyl)-1-[(6-methyloctan-2-yl)sulfanyl]-3-[(4-propylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H24F3N5O5/c1-23(30(2)12-21(33)37-23)15-9-10-19(16(11-15)14-7-8-14)35-13-17-18(32-22(34)31(3)28-29-32)5-4-6-20(17)36-24(25,26)27/h4-6,9-11,14H,7-8,12-13H2,1-3H3
AKLZQODEFDHXFE-UHFFFAOYSA-N
CN1CC(=O)OC1(C)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1
C24H24F3N5O5
null
null
1-(2-{[2-cyclopropyl-4-(2,3-dimethyl-5-oxo-1,3-oxazolidin-2-yl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H34FNO2S2/c1-6-10-19(2)15-16-20(3)32-25(28-22-12-8-7-11-21(22)27)17-18-31-26-23(29-4)13-9-14-24(26)30-5/h7-9,11-14,17-20H,6,10,15-16H2,1-5H3/b18-17+,28-25?
AKLZQULPUZNSQW-GVTZGUDESA-N
CCCC(C)CCC(C)SC(\C=C\SC1=C(OC)C=CC=C1OC)=NC1=C(F)C=CC=C1
C26H34FNO2S2
null
null
(2E)-3-[(2,6-dimethoxyphenyl)sulfanyl]-N-(2-fluorophenyl)-1-[(5-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h13,15,20-22,24,26,31H,9-12,14,16-19H2,1-8H3/t21-,22-,24-,26+,28-,29-,30+/m1/s1
AKMFMBBITCKZDL-WFHITNHASA-N
[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCCC(C)C
C30H50O
[H]C1(CCC2(C)C3([H])CC=C4C(C)(C)C(O)CCC4(C)C3=CCC12C)C(C)CCCC(C)C
null
(1R,3aS,3bS,7S,9aR,11aR)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-ol
null
null
null
InChI=1S/C13H9ClF3N3O/c14-9-2-1-7(5-8(9)12(16)17)13(21)20-19-11-3-4-18-6-10(11)15/h1-6,12H,(H,18,19)(H,20,21)
AKMIAMJWXMSXPR-UHFFFAOYSA-N
FC(F)C1=C(Cl)C=CC(=C1)C(=O)NNC1=CC=NC=C1F
C13H9ClF3N3O
null
null
4-chloro-3-(difluoromethyl)-N'-(3-fluoropyridin-4-yl)benzohydrazide
null
null
null
InChI=1S/C37H37N7O/c1-4-7-12-25(5-2)36-43-44-37(45-36)26-17-19-27(20-18-26)39-40-33-23-24-35(31-16-11-10-15-30(31)33)42-41-34-22-21-32(38-6-3)28-13-8-9-14-29(28)34/h8-11,13-25,38H,4-7,12H2,1-3H3/b40-39+,42-41+
AKMITNPOSMQVBX-HHKNSCEGSA-N
CCCCC(CC)C1=NN=C(O1)C1=CC=C(C=C1)\N=N\C1=CC=C(\N=N\C2=CC=C(NCC)C3=C2C=CC=C3)C2=C1C=CC=C2
C37H37N7O
CCCCC(CC)C1=NN=C(O1)C1=CC=C(C=C1)N=NC1=CC=C(N=NC2=CC=C(NCC)C3=C2C=CC=C3)C2=C1C=CC=C2
null
N-ethyl-4-[(E)-2-{4-[(E)-2-{4-[5-(heptan-3-yl)-1,3,4-oxadiazol-2-yl]phenyl}diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-amine
null
null
null