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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/C18H15S.C8H18O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-12(9,10)11/h1-15H;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
AUBNVERMHFAAKM-UHFFFAOYSA-M
CCCCCCCC[S]([O-])(=O)=O.C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1
C26H32O3S2
CCCCCCCCS(=O)(=O)[O-].C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3
octane-1-sulfonate;triphenylsulfanium
triphenylsulfanium octane-1-sulfonate
{"alternativeparents":["CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0003311","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0002279","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","substituents":["Monocyclic benzene moiety","Alkanesulfonic ...
{"ep":30,"us":114,"wo":18}
null
InChI=1S/C44H69N11O17/c1-21(2)35(54-38(65)25(7-5-6-16-45)49-41(68)29(18-34(62)63)52-37(64)26(12-14-31(47)58)48-32(59)19-46)43(70)53-30(20-56)42(69)51-28(17-23-8-10-24(57)11-9-23)40(67)50-27(13-15-33(60)61)39(66)55-36(22(3)4)44(71)72/h8-11,21-22,25-30,35-36,56-57H,5-7,12-20,45-46H2,1-4H3,(H2,47,58)(H,48,59)(H,49,68)(H,5...
AUBPGCHTNDANOP-DHHMKNRPSA-N
CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(O)=O
C44H69N11O17
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-carbamoylbutanamido]-3-carboxypropanamido]hexanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C9H9F3O2/c1-5-4-6(2-3-7(5)13)8(14)9(10,11)12/h2-4,8,13-14H,1H3
AUBQXVRHSNMOLV-UHFFFAOYSA-N
CC1=C(O)C=CC(=C1)C(O)C(F)(F)F
C9H9F3O2
Cc1cc(C(O)C(F)(F)F)ccc1O
2-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
2-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0004646","CHEMONTID:0001661","CHEMONTID:0002609","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0003073","CHEMONTID:0001027"],"directParent":"CHEMONTID:0001274","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"us":2,"wo":1}
null
InChI=1S/C25H25ClFN5O2S/c1-5-16-13-22(15(3)12-17(16)24-23(26)19(27)10-11-28-24)35-14-18-20(8-7-9-21(18)34-6-2)32-25(33)31(4)29-30-32/h7-13H,5-6,14H2,1-4H3
AUBSKOBIWTXDFM-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(CC)=C(C=C1C)C1=C(Cl)C(F)=CC=N1
C25H25ClFN5O2S
null
null
1-[2-({[4-(3-chloro-4-fluoropyridin-2-yl)-5-ethyl-2-methylphenyl]sulfanyl}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H41N5O7S/c1-18(2)23(24(36)28(39)32-17-20-13-15-22(16-14-20)43(41,42)31-7)34-26(37)19(3)33-29(40)25(30(4,5)6)35-27(38)21-11-9-8-10-12-21/h8-16,18-19,23,25,31H,17H2,1-7H3,(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19-,23-,25+/m0/s1
AUBYAHBNGUTNSH-BFMBIBTESA-N
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)C(=O)NCC1=CC=C(C=C1)S(=O)(=O)NC)NC(=O)[C@H](C(C)(C)C)NC(=O)C2=CC=CC=C2
C30H41N5O7S
CC(C)C(C(=O)C(=O)NCC1=CC=C(C=C1)S(=O)(=O)NC)NC(=O)C(C)NC(=O)C(C(C)(C)C)NC(=O)C2=CC=CC=C2
N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1-[[4-(methylsulfamoyl)phenyl]methylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
(3S)-3-[(2S)-2-[(2S)-3,3-dimethyl-2-(phenylformamido)butanamido]propanamido]-4-methyl-N-{[4-(methylsulfamoyl)phenyl]methyl}-2-oxopentanamide
null
{"wo":1,"ep":1,"us":4}
null
InChI=1S/C22H21ClF4N2O6S/c1-10(2)34-19(32)21(5-6-21)35-16(30)9-36-15-8-14(13(24)7-12(15)23)29-18(31)11(3)17(22(25,26)27)28(4)20(29)33/h7-8,10H,5-6,9H2,1-4H3
AUBYTQWICUIYJG-UHFFFAOYSA-N
CC(C)OC(=O)C1(CC1)OC(=O)CSC1=CC(N2C(=O)N(C)C(=C(C)C2=O)C(F)(F)F)=C(F)C=C1Cl
C22H21ClF4N2O6S
null
null
propan-2-yl 1-{[2-({2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-4-fluorophenyl}sulfanyl)acetyl]oxy}cyclopropane-1-carboxylate
null
null
null
InChI=1S/3C8H7NO4.2C5H11NO.2Y/c3*9-6-3-4(7(10)11)1-2-5(6)8(12)13;2*1-3-6(4-2)5-7;;/h3*1-3H,9H2,(H,10,11)(H,12,13);2*5H,3-4H2,1-2H3;;/q;;;;;2*+3/p-6
AUCFTOCWHNGALZ-UHFFFAOYSA-H
CCN(CC)C=[O][Y+3]12[O-]C(=[O][Y+3]([O-]\C(=[O]/1)C1=C(N)C=C(C=C1)C([O-])=O)([O]=CN(CC)CC)\[O]=C(/[O-]2)C1=C(N)C=C(C=C1)C([O-])=O)C1=C(N)C=C(C=C1)C([O-])=O
C34H37N5O14Y2
null
null
(7Z,10Z)-3,7,10-tris(2-amino-4-carboxylatophenyl)-1,5-di{[(diethylamino)methylidene]oxo}-2λ³-oxa-4λ³-oxa-6λ³-oxa-8λ³-oxa-9λ³-oxa-11λ³-oxa-1,5-diyttrabicyclo[3.3.3]undeca-3,7,10-triene-1,1,1,5,5,5-hexakis(ylium)-2,6,9-triide
null
null
null
InChI=1S/C15H23N7O4S.C2HF3O2/c1-27-3-2-7(16)14(25)18-4-8-10(23)11(24)15(26-8)22-6-21-9-12(17)19-5-20-13(9)22;3-2(4,5)1(6)7/h5-8,10-11,15,23-24H,2-4,16H2,1H3,(H,18,25)(H2,17,19,20);(H,6,7)/t7-,8+,10+,11+,15+;/m0./s1
AUCGQQIILWYOKJ-OHKGGWSBSA-N
OC(=O)C(F)(F)F.CSCC[C@H](N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12
C17H24F3N7O6S
null
null
(2S)-2-amino-N-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-4-(methylsulfanyl)butanamide; trifluoroacetic acid
null
null
null
InChI=1S/C35H49BrN2O5/c1-6-10-24(11-7-2)12-16-30-34(35(40)41)28(25-13-17-31-32(19-25)43-22-42-31)20-37(30)21-33(39)38(26(8-3)9-4)27-14-15-29(36)23(5)18-27/h13-15,17-19,24,26,28,30,34H,6-12,16,20-22H2,1-5H3,(H,40,41)/t28-,30+,34-/m1/s1
AUCHDOUUTUFEKJ-DHSFBBHASA-N
CCCC(CCC)CC[C@H]1[C@@H]([C@H](CN1CC(=O)N(C(CC)CC)C1=CC(C)=C(Br)C=C1)C1=CC=C2OCOC2=C1)C(O)=O
C35H49BrN2O5
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(4-bromo-3-methylphenyl)(pentan-3-yl)carbamoyl]methyl}-2-(3-propylhexyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/2C11H11NO6.2Cu.3H2O/c2*1-5(13)9(14)12-8-3-6(10(15)16)2-7(4-8)11(17)18;;;;;/h2*2-5,13H,1H3,(H,12,14)(H,15,16)(H,17,18);;;3*1H2/q;;2*+2;;;/p-4
AUCJEUVLMIMMAO-UHFFFAOYSA-J
O.CC(O)C(=O)NC1=CC(=CC(=C1)C([O-])=O)C(=O)[O-][Cu++][OH2] |c:8,10,t:6,(6.67,,;,6.16,;1.33,6.93,;1.33,8.47,;2.67,6.16,;2.67,4.62,;4,6.93,;5.33,6.16,;6.67,6.93,;8,6.16,;8,4.62,;6.67,3.85,;5.33,4.62,;6.67,2.31,;5.33,1.54,;8,1.54,;9.34,6.93,;9.34,8.47,;10.67,6.16,;12,6.93,;13.34,7.7,)|
C22H24Cu2N2O15
null
null
bis(1-hydroxycupriobis(ylium) 5-(2-hydroxypropanamido)benzene-1,3-dicarboxylate) hydrate
null
null
null
InChI=1S/C36H47N7O7/c1-20(2)29(40-35(47)49-5)33(45)42-17-7-9-27(42)31-38-25-16-13-23(19-26(25)39-31)22-11-14-24(15-12-22)37-32(44)28-10-8-18-43(28)34(46)30(21(3)4)41-36(48)50-6/h11-16,19-21,27-30H,7-10,17-18H2,1-6H3,(H,37,44)(H,38,39)(H,40,47)(H,41,48)/t27-,28-,29-,30-/m0/s1
AUCMFDRGHMJDAK-KRCBVYEFSA-N
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
C36H47N7O7
CC(C)C(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)NC(=O)C5CCCN5C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
methyl N-[(2S)-1-[(2S)-2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
methyl N-[(2S)-1-[(2S)-2-[(4-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-1,3-benzodiazol-6-yl}phenyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
null
{"wo":1,"us":1}
null
InChI=1S/C34H22F2N2/c35-31-13-7-15-37-33(31)29-19-25(23-9-3-1-4-10-23)17-27(21-29)28-18-26(24-11-5-2-6-12-24)20-30(22-28)34-32(36)14-8-16-38-34/h1-22H
AUCUCESRFLFQSS-UHFFFAOYSA-N
FC1=C(N=CC=C1)C1=CC(=CC(=C1)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=C(F)C=CC=N1)C1=CC=CC=C1
C34H22F2N2
null
null
3-fluoro-2-{5-[5-(3-fluoropyridin-2-yl)-[1,1'-biphenyl]-3-yl]-[1,1'-biphenyl]-3-yl}pyridine
null
null
null
InChI=1S/C24H21FN4O2/c1-16-11-22(29(27-16)20-6-4-5-17(12-20)15-26)23(30)13-18-8-9-19(14-21(18)25)28-10-3-2-7-24(28)31/h2-12,14H,13,15,26H2,1H3
AUDFXPBWZNJONM-UHFFFAOYSA-N
CC1=NN(C(=C1)C(=O)CC1=C(F)C=C(C=C1)N1C=CC=CC1=O)C1=CC(CN)=CC=C1
C24H21FN4O2
null
null
1-[4-(2-{1-[3-(aminomethyl)phenyl]-3-methyl-1H-pyrazol-5-yl}-2-oxoethyl)-3-fluorophenyl]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C21H23BFNO5/c1-12(2)19(21(26)28-10-14-4-7-16(23)8-5-14)24-20(25)17-9-6-15-11-29-22(27)18(15)13(17)3/h4-9,12,19,27H,10-11H2,1-3H3,(H,24,25)/t19-/m1/s1
AUDHLQWLNVOGDC-LJQANCHMSA-N
B1(C2=C(CO1)C=CC(=C2C)C(=O)N[C@H](C(C)C)C(=O)OCC3=CC=C(C=C3)F)O
C21H23BFNO5
B1(C2=C(CO1)C=CC(=C2C)C(=O)NC(C(C)C)C(=O)OCC3=CC=C(C=C3)F)O
(4-fluorophenyl)methyl (2R)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
(4-fluorophenyl)methyl (2R)-2-[(1-hydroxy-7-methyl-1,3-dihydro-2,1-benzoxaborol-6-yl)formamido]-3-methylbutanoate
null
null
null
InChI=1S/C16H20FN3O2S/c1-10-12(17)4-3-5-13(10)18-15(21)20-14(8-19(2)16(20)23)11-6-7-22-9-11/h3-5,11,14H,6-9H2,1-2H3,(H,18,21)
AUDKGJHMFJBYBI-UHFFFAOYSA-N
CN1CC(C2CCOC2)N(C(=O)NC2=C(C)C(F)=CC=C2)C1=S
C16H20FN3O2S
null
null
N-(3-fluoro-2-methylphenyl)-3-methyl-5-(oxolan-3-yl)-2-sulfanylideneimidazolidine-1-carboxamide
null
null
null
InChI=1S/C14H22N2O.2ClH/c1-16(2)14(11-6-5-9-15-10-11)12-7-3-4-8-13(12)17;;/h5-6,9-10,12-14,17H,3-4,7-8H2,1-2H3;2*1H
AUDKSQUGYVWZGU-UHFFFAOYSA-N
CN(C)C(C1CCCCC1O)C2=CN=CC=C2.Cl.Cl
C14H24Cl2N2O
CN(C)C(C1CCCCC1O)C2=CN=CC=C2.Cl.Cl
2-[dimethylamino(pyridin-3-yl)methyl]cyclohexan-1-ol;dihydrochloride
2-[(dimethylamino)(pyridin-3-yl)methyl]cyclohexan-1-ol dihydrochloride
null
{"us":1}
null
InChI=1S/C51H95N13O15/c1-9-27(4)38(55)47(74)59-32(18-12-15-23-52)43(70)56-26-36(67)57-33(19-13-16-24-53)44(71)58-35(21-22-37(68)69)46(73)61-39(28(5)10-2)48(75)63-42(31(8)66)50(77)64-41(30(7)65)49(76)60-34(20-14-17-25-54)45(72)62-40(51(78)79)29(6)11-3/h27-35,38-42,65-66H,9-26,52-55H2,1-8H3,(H,56,70)(H,57,67)(H,58,71)(H,...
AUDNYWYOPBJBKG-KOUSGMJHSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
C51H95N13O15
null
null
(2S,3S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-6-amino-2-[(2S,3S)-2-amino-3-methylpentanamido]hexanamido]acetamido}hexanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]hexanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C14H12FN3O5S/c1-23-13-3-2-8(6-16-13)9-4-10(15)14(11(19)5-9)18-7-12(20)17-24(18,21)22/h2-6,19H,7H2,1H3,(H,17,20)
AUDPWNQTQROVPD-UHFFFAOYSA-N
COC1=NC=C(C=C1)C2=CC(=C(C(=C2)F)N3CC(=O)NS3(=O)=O)O
C14H12FN3O5S
COC1=NC=C(C=C1)C2=CC(=C(C(=C2)F)N3CC(=O)NS3(=O)=O)O
5-[2-fluoro-6-hydroxy-4-(6-methoxy-3-pyridinyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
5-[2-fluoro-6-hydroxy-4-(6-methoxypyridin-3-yl)phenyl]-1λ⁶,2,5-thiadiazolidine-1,1,3-trione
null
null
null
InChI=1S/C46H58N8O12/c1-26(2)19-31(47)40(59)49-33(17-18-39(57)58)41(60)50-34(20-27-11-5-3-6-12-27)42(61)51-35(22-29-23-48-32-16-10-9-15-30(29)32)43(62)53-38(25-56)45(64)54-37(24-55)44(63)52-36(46(65)66)21-28-13-7-4-8-14-28/h3-16,23,26,31,33-38,48,55-56H,17-22,24-25,47H2,1-2H3,(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,6...
AUDRRZHIAKYDQZ-FCNDXCBGSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C46H58N8O12
CC(C)CC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(O)=O
null
(4S)-4-[(2S)-2-amino-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C29H28Cl2N4O7S/c30-25-17(18-5-2-7-23(26(18)31)42-11-3-10-32-14-22(37)29(40)41)4-1-6-20(25)34-27-19-9-8-16(12-24(19)43-35-27)13-33-21(15-36)28(38)39/h1-2,4-9,12,21,32-33,36H,3,10-11,13-15H2,(H,34,35)(H,38,39)(H,40,41)/t21-/m0/s1
AUDVSXISRXRHLH-NRFANRHFSA-N
OC[C@H](NCC1=CC=C2C(NC3=C(Cl)C(=CC=C3)C3=C(Cl)C(OCCCNCC(=O)C(O)=O)=CC=C3)=NSC2=C1)C(O)=O
C29H28Cl2N4O7S
null
null
3-({3-[(3'-{[6-({[(1S)-1-carboxy-2-hydroxyethyl]amino}methyl)-1,2-benzothiazol-3-yl]amino}-2,2'-dichloro-[1,1'-biphenyl]-3-yl)oxy]propyl}amino)-2-oxopropanoic acid
null
null
null
InChI=1S/C13H13NO4/c1-2-16-13-11-9(12(15)17-13)10(14-18-11)8-6-4-3-5-7-8/h3-7,9,11,13H,2H2,1H3
AUDXMGHAXRCOSO-UHFFFAOYSA-N
CCOC1C2C(C(=NO2)C3=CC=CC=C3)C(=O)O1
C13H13NO4
CCOC1C2C(C(=NO2)C3=CC=CC=C3)C(=O)O1
6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
6-ethoxy-3-phenyl-3aH,4H,6H,6aH-furo[3,4-d][1,2]oxazol-4-one
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0002648","CHEMONTID:0002211","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001245","...
null
null
InChI=1S/C22H15BrN2O3/c23-16-7-9-17(10-8-16)24-25-18-11-13-21(27)22(28)19(14-18)20(26)12-6-15-4-2-1-3-5-15/h1-14H,(H,27,28)/b12-6+,25-24?
AUDZFSDBKVXWFY-PMMNANCXSA-N
C1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=O)C=CC(=C2)N=NC3=CC=C(C=C3)Br)O
C22H15BrN2O3
C1=CC=C(C=C1)C=CC(=O)C2=C(C(=O)C=CC(=C2)N=NC3=CC=C(C=C3)Br)O
5-[(4-bromophenyl)diazenyl]-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one
5-[2-(4-bromophenyl)diazen-1-yl]-2-hydroxy-3-[(2E)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one
null
null
null
InChI=1S/C18H21NO5/c1-13-4-6-15(10-17(13)24-12-18(20)22-3)23-9-8-14-5-7-16(21-2)11-19-14/h4-7,10-11H,8-9,12H2,1-3H3
AUECXDGGDZZHKO-UHFFFAOYSA-N
COC(=O)COC1=CC(OCCC2=CC=C(OC)C=N2)=CC=C1C
C18H21NO5
null
null
methyl 2-{5-[2-(5-methoxypyridin-2-yl)ethoxy]-2-methylphenoxy}acetate
null
null
null
InChI=1S/C12H12N4O3/c1-19-12(18)9-2-4-10(5-3-9)15-11(17)6-16-8-13-7-14-16/h2-5,7-8H,6H2,1H3,(H,15,17)
AUEFRDJNTGQAJO-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)NC(=O)CN2C=NC=N2
C12H12N4O3
COC(=O)C1=CC=C(C=C1)NC(=O)CN2C=NC=N2
methyl 4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoate
methyl 4-[2-(1H-1,2,4-triazol-1-yl)acetamido]benzoate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0000099","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C23H20N2O4/c26-22(24-13-12-16-10-11-20-21(14-16)29-15-28-20)18-8-4-5-9-19(18)23(27)25-17-6-2-1-3-7-17/h1-11,14H,12-13,15H2,(H,24,26)(H,25,27)
AUEIPHHCVGKFOB-UHFFFAOYSA-N
O=C(NCCC1=CC=C2OCOC2=C1)C1=C(C=CC=C1)C(=O)NC1=CC=CC=C1
C23H20N2O4
null
null
N1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-N2-phenylbenzene-1,2-dicarboxamide
null
null
null
InChI=1S/C68H110N18O24/c1-8-34(6)53(85-63(105)46(30-52(95)96)82-66(108)54(35(7)88)86-58(100)40(15-12-24-74-68(71)72)75-59(101)42(25-32(2)3)79-57(99)41(20-21-50(91)92)77-55(97)38-14-11-23-73-38)65(107)84-48(31-87)64(106)76-39(13-9-10-22-69)56(98)78-43(26-33(4)5)60(102)80-44(28-49(70)90)61(103)81-45(29-51(93)94)62(104)83...
AUEIULDGIOIBKK-FXEYCMQOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C68H110N18O24
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carboxy...
null
null
null
InChI=1S/C9H11NO3/c1-3-6-10-8(12)4-5-9(10)13-7(2)11/h3-5,9H,1,6H2,2H3
AUEJYXVVWBPNFC-UHFFFAOYSA-N
CC(=O)OC1C=CC(=O)N1CC=C
C9H11NO3
null
null
5-oxo-1-(prop-2-en-1-yl)-2,5-dihydro-1H-pyrrol-2-yl acetate
null
null
null
InChI=1S/C18H28N2O11/c21-9-10-15(26)16(27)17(28)18(30-10)29-8-7-19-11(22)3-1-2-4-14(25)31-20-12(23)5-6-13(20)24/h10,15-18,21,26-28H,1-9H2,(H,19,22)/t10-,15-,16+,17+,18-/m1/s1
AUEKDPNYGLJESO-LXDGOBNXSA-N
C1CC(=O)N(C1=O)OC(=O)CCCCC(=O)NCCO[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
C18H28N2O11
C1CC(=O)N(C1=O)OC(=O)CCCCC(=O)NCCOC2C(C(C(C(O2)CO)O)O)O
(2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate
2,5-dioxopyrrolidin-1-yl 5-[(2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)carbamoyl]pentanoate
null
{"ep":1,"us":3}
null
InChI=1S/C19H20Cl2N2O4S/c1-2-27-11-10-23-16-8-7-14(12-13(16)6-9-18(23)24)22-28(25,26)17-5-3-4-15(20)19(17)21/h3-5,7-8,12,22H,2,6,9-11H2,1H3
AUELHRVCPYBEBW-UHFFFAOYSA-N
CCOCCN1C(=O)CCC2=CC(N[S](=O)(=O)C3=C(Cl)C(Cl)=CC=C3)=CC=C12
C19H20Cl2N2O4S
null
null
2,3-dichloro-N-[1-(2-ethoxyethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]benzene-1-sulfonamide
null
null
null
InChI=1S/C22H22ClN5O3S2/c1-12-7-6-8-17(28-22(29)27(3)25-26-28)15(12)11-30-18-10-16(23)14(9-13(18)2)19-24-20(32-4)21(31-19)33-5/h6-10H,11H2,1-5H3
AUEOBUNUSRNAFL-UHFFFAOYSA-N
CSC1=C(SC)N=C(O1)C1=CC(C)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1Cl
C22H22ClN5O3S2
null
null
1-[2-({4-[4,5-bis(methylsulfanyl)-1,3-oxazol-2-yl]-5-chloro-2-methylphenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H16AsBN2/c1-7(2)8-9(3)5-6-10(8)4/h5-6H2,1-4H3
AUEOFXBJIPUOHM-UHFFFAOYSA-N
CN1CCN(C)B1[As](C)C
C6H16AsBN2
null
null
2-(dimethylarsanyl)-1,3-dimethyl-1,3,2-diazaborolidine
null
null
null
InChI=1S/C21H23N3O3.C7H6O2/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3;8-7(9)6-4-2-1-3-5-6/h4-11,13-14,22H,12H2,1-3H3,(H,23,24);1-5H,(H,8,9)/t14-;/m0./s1
AUEQJPNJKUIMNZ-UQKRIMTDSA-N
OC(=O)C1=CC=CC=C1.COC(=O)C1=C(OC)C=CC(CN[C@@H](C)C2=NC=C(N2)C2=CC=CC=C2)=C1
C28H29N3O5
OC(=O)C1=CC=CC=C1.COC(=O)C1=C(OC)C=CC(CNC(C)C2=NC=C(N2)C2=CC=CC=C2)=C1
null
benzoic acid; methyl 2-methoxy-5-({[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)benzoate
null
null
null
InChI=1S/C23H23ClF3N5O5/c1-13(11-35-22(34)36-12-14(2)33)29-20-9-15(8-19(25)32-20)18-6-7-28-21(31-18)30-16-4-3-5-17(10-16)37-23(24,26)27/h3-10,13-14,33H,11-12H2,1-2H3,(H,29,32)(H,28,30,31)
AUEVPNARHFDBQL-UHFFFAOYSA-N
CC(O)COC(=O)OCC(C)NC1=CC(=CC(F)=N1)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1
C23H23ClF3N5O5
null
null
1-{[(2-{[4-(2-{[3-(chlorodifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-6-fluoropyridin-2-yl]amino}propoxy)carbonyl]oxy}propan-2-ol
null
null
null
InChI=1S/C29H24FN7O4/c1-3-29(40)20-8-24-25-18(11-37(24)27(38)19(20)13-41-28(29)39)17(16-7-14(2)21(30)9-22(16)33-25)10-36-12-23(34-35-36)15-5-4-6-32-26(15)31/h4-9,12,40H,3,10-11,13H2,1-2H3,(H2,31,32)/t29-/m0/s1
AUEZXBVYCIPNDP-LJAQVGFWSA-N
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C(CN4C=C(N=N4)C4=C(N)N=CC=C4)C4=CC(C)=C(F)C=C4N=C13)C2=O
C29H24FN7O4
CCC1(O)C(=O)OCC2=C1C=C1N(CC3=C(CN4C=C(N=N4)C4=C(N)N=CC=C4)C4=CC(C)=C(F)C=C4N=C13)C2=O
null
(19S)-10-{[4-(2-aminopyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
null
null
null
InChI=1S/C28H27BrClN7O4/c1-27(2,3)41-26(40)37-22-15(14-32-37)7-8-17(21(22)25(39)34-19-13-28(19)9-5-10-28)33-24(38)18-12-20(29)35-36(18)23-16(30)6-4-11-31-23/h4,6-8,11-12,14,19H,5,9-10,13H2,1-3H3,(H,33,38)(H,34,39)
AUFAUCMGGBXSIA-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1N=CC2=CC=C(NC(=O)C3=CC(Br)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3CC33CCC3)=C12
C28H27BrClN7O4
CC(C)(C)OC(=O)N1N=CC2=CC=C(NC(=O)C3=CC(Br)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3CC33CCC3)=C12
null
tert-butyl 6-[3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-7-({spiro[2.3]hexan-1-yl}carbamoyl)-1H-indazole-1-carboxylate
null
null
null
InChI=1S/C17H21N3OSi2/c1-12-6-8-13(9-7-12)20-15-11-17-16(10-14(15)18-19-20)22(2,3)21-23(17,4)5/h6-11H,1-5H3
AUFDANBDBGBGJT-UHFFFAOYSA-N
CC1=CC=C(C=C1)N2C3=CC4=C(C=C3N=N2)[Si](O[Si]4(C)C)(C)C
C17H21N3OSi2
CC1=CC=C(C=C1)N2C3=CC4=C(C=C3N=N2)[Si](O[Si]4(C)C)(C)C
5,5,7,7-tetramethyl-1-(4-methylphenyl)-[1,2,5]oxadisilolo[3,4-f]benzotriazole
10,10,12,12-tetramethyl-6-(4-methylphenyl)-11-oxa-4,5,6-triaza-10,12-disilatricyclo[7.3.0.0³,⁷]dodeca-1(9),2,4,7-tetraene
{"alternativeParents":["CHEMONTID:0000315","CHEMONTID:0001091","CHEMONTID:0003196","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004603","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003315","intermediateNodes":["CHEMONTID:0002183"]...
null
null
InChI=1S/C36H39FN2O7S/c1-24(2)20-32(27-12-15-28(37)16-13-27)38-36(41)31-21-25(23-46-29-8-6-5-7-9-29)10-11-26(31)14-19-35(40)39-47(42,43)34-22-30(44-3)17-18-33(34)45-4/h5-13,15-18,21-22,24,32H,14,19-20,23H2,1-4H3,(H,38,41)(H,39,40)
AUFDJVMXPDEVFM-UHFFFAOYSA-N
CC(C)CC(C1=CC=C(C=C1)F)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)NS(=O)(=O)C4=C(C=CC(=C4)OC)OC
C36H39FN2O7S
CC(C)CC(C1=CC=C(C=C1)F)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)NS(=O)(=O)C4=C(C=CC(=C4)OC)OC
2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide
2-{2-[(2,5-dimethoxybenzenesulfonyl)carbamoyl]ethyl}-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide
{"intermediateNodes":["CHEMONTID:0000178"],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004111","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0000270","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0000...
{"cn":2,"ep":2,"ca":1,"us":2}
null
InChI=1S/C24H19BrN2O2/c25-20-11-13-22(26-15-20)21-12-14-23(28-16-18-7-3-1-4-8-18)27-24(21)29-17-19-9-5-2-6-10-19/h1-15H,16-17H2
AUFGNNDTWQHHSC-UHFFFAOYSA-N
C1=CC=C(C=C1)COC2=NC(=C(C=C2)C3=NC=C(C=C3)Br)OCC4=CC=CC=C4
C24H19BrN2O2
C1=CC=C(C=C1)COC2=NC(=C(C=C2)C3=NC=C(C=C3)Br)OCC4=CC=CC=C4
3-(5-bromopyridin-2-yl)-2,6-bis(phenylmethoxy)pyridine
2',6'-bis(benzyloxy)-5-bromo-2,3'-bipyridine
null
null
null
InChI=1S/C25H34N4O3S/c1-18-17-33-24(25(26)32)21(18)14-27-22(30)15-29(12-8-3-4-9-13-29)16-23(31)28-19(2)20-10-6-5-7-11-20/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3,(H3-,26,27,28,30,31,32)/p+1/t19-/m1/s1
AUFHLIZCZVZJGJ-LJQANCHMSA-O
null
C25H35N4O3S
null
4-methyl-3-[[[2-[1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]azepan-1-ium-1-yl]acetyl]amino]methyl]thiophene-2-carboxamide
1-({[(2-carbamoyl-4-methylthiophen-3-yl)methyl]carbamoyl}methyl)-1-({[(1R)-1-phenylethyl]carbamoyl}methyl)azepan-1-ium
null
null
null
InChI=1S/C22H17F4NO/c1-28-18-3-4-19-13(10-18)6-7-27(21-5-2-15(23)12-20(21)26)22(19)14-8-16(24)11-17(25)9-14/h2-5,8-12,22H,6-7H2,1H3
AUFJTWJWENEFHM-UHFFFAOYSA-N
COC1=CC=C2C(N(CCC2=C1)C1=C(F)C=C(F)C=C1)C1=CC(F)=CC(F)=C1
C22H17F4NO
COC1=CC=C2C(N(CCC2=C1)C1=C(F)C=C(F)C=C1)C1=CC(F)=CC(F)=C1
null
2-(2,4-difluorophenyl)-1-(3,5-difluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
null
null
null
InChI=1S/C19H25N3O2S/c1-2-3-12-20-17(23)13-25-19-21-16-11-7-6-10-15(16)18(24)22(19)14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,20,23)
AUFNRYVLYBJQKM-UHFFFAOYSA-N
CCCCNC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C1CCCC1
C19H25N3O2S
CCCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1
N-butyl-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
N-butyl-2-[(3-cyclopentyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0003863","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000485","...
null
null
InChI=1S/C14H28O/c1-11(10-15)8-12-6-5-7-13(9-12)14(2,3)4/h11-13,15H,5-10H2,1-4H3
AUFNWEKBYKXBGB-UHFFFAOYSA-N
CC(CC1CCCC(C1)C(C)(C)C)CO
C14H28O
CC(CC1CCCC(C1)C(C)(C)C)CO
3-(3-tert-butylcyclohexyl)-2-methylpropan-1-ol
3-(3-tert-butylcyclohexyl)-2-methylpropan-1-ol
{"alternativeParents":["CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001563","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001549","substituents":["Monocyclic monoterpenoid","Organic oxygen compound","Hydrocarb...
{"cn":1,"jp":1,"us":1,"wo":2}
null
InChI=1S/C16H18O4/c1-4-13(17)10-9-12-7-5-6-8-14(12)15(11-19-2)16(18)20-3/h5-11H,4H2,1-3H3/b10-9+,15-11?
AUFOHJGSDQODAM-VSKGTYBNSA-N
CCC(=O)\C=C\C1=C(C=CC=C1)C(=COC)C(=O)OC
C16H18O4
null
null
methyl 3-methoxy-2-{2-[(1E)-3-oxopent-1-en-1-yl]phenyl}prop-2-enoate
null
null
null
InChI=1S/C7H10N6/c1-4-3-5(9-2)13-7(10-4)11-6(8)12-13/h3,9H,1-2H3,(H2,8,12)
AUFOLKDMOWLFQK-UHFFFAOYSA-N
CNC1=CC(C)=NC2=NC(N)=NN12
C7H10N6
null
null
N5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
null
null
null
InChI=1S/C27H28N4O7/c1-36-19-6-3-17(4-7-19)29-26(32)22-9-5-18(31(34)35)15-24(22)30-27(33)23-10-8-21(37-2)16-25(23)38-20-11-13-28-14-12-20/h3-10,15-16,20,28H,11-14H2,1-2H3,(H,29,32)(H,30,33)
AUFPTDUMZJNWRU-UHFFFAOYSA-N
COC1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])NC(=O)C3=C(C=C(C=C3)OC)OC4CCNCC4
C27H28N4O7
COC1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])NC(=O)C3=C(C=C(C=C3)OC)OC4CCNCC4
N-(4-methoxyphenyl)-2-[(4-methoxy-2-piperidin-4-yloxybenzoyl)amino]-4-nitrobenzamide
2-[4-methoxy-2-(piperidin-4-yloxy)benzamido]-N-(4-methoxyphenyl)-4-nitrobenzamide
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0003999","CHEMONTID:0000036","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0004612","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0003890","CHEMONTID:0001663","CHEMONTID:0000...
{"wo":1,"ep":2,"us":2}
null
InChI=1S/C31H34F2N6O11S/c1-4-48-29(45)18-7-14(2)35-28(20(18)10-34)51-13-16-11-39(38-37-16)17-5-6-23(19(8-17)27(32)33)49-31(30(46)47)9-21(42)24(36-15(3)41)26(50-31)25(44)22(43)12-40/h5-8,11,21-22,24-27,40,42-44H,4,9,12-13H2,1-3H3,(H,36,41)(H,46,47)/t21-,22+,24+,25+,26+,31+/m0/s1
AUFQQGPZNBWECD-SZSBFUAESA-N
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC1=C(C=C(C=C1)N1C=C(CSC2=C(C#N)C(=CC(C)=N2)C(=O)OCC)N=N1)C(F)F)C(O)=O)[C@H](O)[C@H](O)CO
C31H34F2N6O11S
CCOC(=O)c1cc(C)nc(SCc2cn(-c3ccc(O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)c(C(F)F)c3)nn2)c1C#N
(2S,4S,5R,6R)-5-acetamido-2-[4-[4-[(3-cyano-4-ethoxycarbonyl-6-methylpyridin-2-yl)sulfanylmethyl]triazol-1-yl]-2-(difluoromethyl)phenoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
(2S,4S,5R,6R)-2-{4-[4-({[3-cyano-4-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}methyl)-1H-1,2,3-triazol-1-yl]-2-(difluoromethyl)phenoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0003050","CHEMONTID:0002815","CHEMONTID:0002204","CHEMONTID:0003315","CHEMONTID:0000417","CHEMONTID:0002414","CHEMONTID:0003972","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003863","CHEMONTID:0004152","CHEMONTID:0004472","CHEMONTID:0000086","CHEMONTID:0002012","CHEMONTID:000034...
null
null
InChI=1S/C22H25FN2O/c23-17-10-11-20-19(14-17)22(16-8-9-16,12-2-6-15-4-1-5-15)18-7-3-13-25(26)21(18)24-20/h3,7,10-11,13-16,24H,1-2,4-6,8-9,12H2
AUGAKVGYWKZRSN-UHFFFAOYSA-N
FC1=CC=C2NC3=[N](=O)C=CC=C3C(CCCC3CCC3)(C3CC3)C2=C1
C22H25FN2O
null
null
5-(3-cyclobutylpropyl)-5-cyclopropyl-7-fluoro-5H,10H-1λ⁵-benzo[b]1,8-naphthyridin-1-one
null
null
null
InChI=1S/C16H10ClF8NOS2/c17-10-4-9(28-16(23,24)25)2-1-8(10)3-11(18)14-12(19)5-26-6-13(14)29(27)7-15(20,21)22/h1-2,4-6,11H,3,7H2
AUGBDGFLUWOXFM-UHFFFAOYSA-N
FC(CC1=C(Cl)C=C(SC(F)(F)F)C=C1)C1=C(F)C=NC=C1[S](=O)CC(F)(F)F
C16H10ClF8NOS2
null
null
4-(2-{2-chloro-4-[(trifluoromethyl)sulfanyl]phenyl}-1-fluoroethyl)-3-fluoro-5-(2,2,2-trifluoroethanesulfinyl)pyridine
null
null
null
InChI=1S/C25H21BrClF6N7O3/c1-23(2,3)37-22(42)17-18(13(26)7-12-9-35-39(19(12)17)10-24(28,29)30)36-21(41)15-8-16(43-11-25(31,32)33)38-40(15)20-14(27)5-4-6-34-20/h4-9H,10-11H2,1-3H3,(H,36,41)(H,37,42)
AUGCCHXHIZPRIT-UHFFFAOYSA-N
CC(C)(C)NC(=O)C1=C2N(CC(F)(F)F)N=CC2=CC(Br)=C1NC(=O)C1=CC(OCC(F)(F)F)=NN1C1=C(Cl)C=CC=N1
C25H21BrClF6N7O3
null
null
5-bromo-N-tert-butyl-6-[1-(3-chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-amido]-1-(2,2,2-trifluoroethyl)-1H-indazole-7-carboxamide
null
null
null
InChI=1S/C11H7BrN2O3/c12-8-3-10-9(16-5-17-10)2-6(8)1-7(4-13)11(14)15/h1-3H,5H2,(H2,14,15)
AUGCKRROZYJYHQ-UHFFFAOYSA-N
NC(=O)C(=CC1=C(Br)C=C2OCOC2=C1)C#N
C11H7BrN2O3
C1OC2=C(O1)C=C(C(=C2)C=C(C#N)C(=O)N)Br
3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
3-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
null
{"us":3}
null
InChI=1S/C8H13BrO2/c1-3-5-6-11-8(10)7(9)4-2/h3,5,7H,4,6H2,1-2H3
AUGCODZEMAFVNP-UHFFFAOYSA-N
CCC(Br)C(=O)OCC=CC
C8H13BrO2
null
null
but-2-en-1-yl 2-bromobutanoate
null
null
null
InChI=1S/C31H20Cl2N2O2/c32-22-9-13-24(14-10-22)34-18-20(26-5-1-3-7-28(26)30(34)36)17-21-19-35(25-15-11-23(33)12-16-25)31(37)29-8-4-2-6-27(21)29/h1-16,18-19H,17H2
AUGDNCWJDMUAFT-UHFFFAOYSA-N
ClC1=CC=C(C=C1)N1C=C(CC2=CN(C(=O)C3=CC=CC=C23)C2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
C31H20Cl2N2O2
ClC1=CC=C(C=C1)N1C=C(CC2=CN(C(=O)C3=CC=CC=C23)C2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
null
2-(4-chlorophenyl)-4-{[2-(4-chlorophenyl)-1-oxo-1,2-dihydroisoquinolin-4-yl]methyl}-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C17H20ClN5O10S/c1-10(24)13(25)32-15(14(26)31-9-30-3)33-17(27)22-8-20(2)7-21(12(22)6-23(28)29)5-11-4-19-16(18)34-11/h4,6,15H,5,7-9H2,1-3H3/b12-6+
AUGGIDVIWTUIDT-WUXMJOGZSA-N
COCOC(=O)C(OC(=O)N1CN(C)CN(CC2=CN=C(Cl)S2)\C1=C/[N](=O)=O)OC(=O)C(C)=O
C17H20ClN5O10S
COCOC(=O)C(OC(=O)N1CN(C)CN(CC2=CN=C(Cl)S2)C1=CN(=O)=O)OC(=O)C(C)=O
null
1-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(nitromethylidene)-1,3,5-triazinane-1-carbonyloxy]-2-(methoxymethoxy)-2-oxoethyl 2-oxopropanoate
null
null
null
InChI=1S/C40H48O13/c1-40(2)50-23-34(52-38-27(43-3)15-12-16-28(38)44-4)36(53-40)26-19-31(47-7)39(32(20-26)48-8)51-33(21-41)35(42)25-17-29(45-5)37(30(18-25)46-6)49-22-24-13-10-9-11-14-24/h9-20,33-36,41-42H,21-23H2,1-8H3/t33-,34-,35?,36+/m1/s1
AUGGLISDYNEMEJ-VIWKWRLWSA-N
COC1=CC=CC(OC)=C1O[C@@H]1COC(C)(C)O[C@H]1C1=CC(OC)=C(O[C@H](CO)C(O)C2=CC(OC)=C(OCC3=CC=CC=C3)C(OC)=C2)C(OC)=C1
C40H48O13
null
null
(2R)-1-[4-(benzyloxy)-3,5-dimethoxyphenyl]-2-{4-[(4S,5R)-5-(2,6-dimethoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol
null
null
null
InChI=1S/C21H20F2INS2/c1-14(15-9-10-15)13-27-20(25-18-7-4-5-16(22)21(18)23)11-12-26-19-8-3-2-6-17(19)24/h2-8,11-12,14-15H,9-10,13H2,1H3/b12-11+,25-20?
AUGHMMHKCJJGTN-CVBBJODPSA-N
CC(CSC(\C=C\SC1=C(I)C=CC=C1)=NC1=C(F)C(F)=CC=C1)C1CC1
C21H20F2INS2
null
null
(2E)-1-[(2-cyclopropylpropyl)sulfanyl]-N-(2,3-difluorophenyl)-3-[(2-iodophenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C30H42N5O13PS.C2HF3O2/c1-30(2,16-36)25(40)28(43)33-12-11-22(39)32-13-14-50-29(44)24(18-5-9-20(38)10-6-18)35-26(41)21(15-48-49(45,46)47)34-27(42)23(31)17-3-7-19(37)8-4-17;3-2(4,5)1(6)7/h3-10,21,23-25,36-38,40H,11-16,31H2,1-2H3,(H,32,39)(H,33,43)(H,34,42)(H,35,41)(H2,45,46,47);(H,6,7)/t21-,23+,24-,25-;/m0./s1
AUGJKKKVXHYQJC-HDAJHCQNSA-N
OC(=O)C(F)(F)F.CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](NC(=O)[C@H](CO[P](O)(O)=O)NC(=O)[C@H](N)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
C32H43F3N5O15PS
null
null
[(2S)-2-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-{[(1S)-2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl}ethoxy]phosphonic acid; trifluoroacetic acid
null
null
null
InChI=1S/C23H17F6N7O3S/c1-2-40(38,39)16-6-5-15(19-30-8-7-17(34-19)23(27,28)29)33-18(16)14-10-31-21(36(20(14)37)13-3-4-13)35-11-12(9-32-35)22(24,25)26/h5-11,13H,2-4H2,1H3
AUGJRLITKZTOGD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=NC=CC(=N1)C(F)(F)F)C1=CN=C(N2C=C(C=N2)C(F)(F)F)N(C2CC2)C1=O
C23H17F6N7O3S
CCS(=O)(=O)C1=C(N=C(C=C1)C1=NC=CC(=N1)C(F)(F)F)C1=CN=C(N2C=C(C=N2)C(F)(F)F)N(C2CC2)C1=O
null
3-cyclopropyl-5-[3-(ethanesulfonyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-2-yl]-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C32H59N5O5S4Si3/c1-14-15-21-16-23(37(3)17-21)29(38)34-24(20(2)45-32-36-35-30(46-32)22-18-44-19-33-22)25-26(40-47(5,6)7)27(41-48(8,9)10)28(31(39-25)43-4)42-49(11,12)13/h18-21,23-28,31H,14-17H2,1-13H3,(H,34,38)/t20-,21+,23-,24+,25+,26-,27-,28+,31+/m0/s1
AUGKZOKUOYFBOO-OMXHOMDESA-N
[H][C@@]1(O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@H](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)[C@H](C)SC1=NN=C(S1)C1=CSC=N1
C32H59N5O5S4Si3
[H]C1(OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(NC(=O)C1CC(CCC)CN1C)C(C)SC1=NN=C(S1)C1=CSC=N1
null
(2S,4R)-1-methyl-N-[(1S,2S)-1-[(2R,3S,4S,5R,6R)-6-(methylsulfanyl)-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]-2-{[5-(1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}propyl]-4-propylpyrrolidine-2-carboxamide
null
null
null
InChI=1S/C61H35N5O/c1-2-14-37(15-3-1)59-62-60(64-61(63-59)40-28-30-46-45-20-7-9-26-54(45)67-55(46)35-40)39-16-10-17-41(33-39)65-56-42-18-5-4-13-36(42)27-31-50(56)48-23-11-21-43(57(48)65)38-29-32-53-51(34-38)49-24-12-22-47-44-19-6-8-25-52(44)66(53)58(47)49/h1-35H
AUGOWBGWJLEGCP-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC(=C1)N1C2=C3C=CC=CC3=CC=C2C2=CC=CC(=C12)C1=CC=C2N3C4=CC=CC=C4C4=C3C(=CC=C4)C2=C1
C61H35N5O
null
null
5-{11-[3-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11H-benzo[a]carbazol-10-yl}-1-azapentacyclo[10.6.1.0²,⁷.0⁸,¹⁹.0¹³,¹⁸]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
null
null
null
InChI=1S/C49H32O/c1-4-28-12-13-29-16-22-40-33(19-14-30-15-20-35(28)46(29)47(30)40)32-17-21-36-41-26-31(18-24-42(41)49(2,3)43(36)27-32)34-23-25-45-48-38(34)9-7-10-39(48)37-8-5-6-11-44(37)50-45/h4-27H,1H2,2-3H3
AUGZUVDFFPHZPG-UHFFFAOYSA-N
CC1(C)C2=CC=C(C=C2C2=CC=C(C=C12)C1=C2C=CC3=CC=C(C=C)C4=CC=C(C=C1)C2=C34)C1=CC=C2OC3=CC=CC=C3C3=C2C1=CC=C3
C49H32O
null
null
12-[7-(6-ethenylpyren-1-yl)-9,9-dimethyl-9H-fluoren-3-yl]-8-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene
null
null
null
InChI=1S/C21H18N6O3/c1-4-16-6-8-18(20(25-16)30-10-9-22)19-13-24-27(26-19)17-7-5-14(2)15(11-17)12-23-21(28)29-3/h1,5-8,11,13H,10,12H2,2-3H3,(H,23,28)
AUHAZTFNEAABPZ-UHFFFAOYSA-N
COC(=O)NCC1=C(C)C=CC(=C1)N1N=CC(=N1)C1=C(OCC#N)N=C(C=C1)C#C
C21H18N6O3
null
null
methyl N-[(5-{4-[2-(cyanomethoxy)-6-ethynylpyridin-3-yl]-2H-1,2,3-triazol-2-yl}-2-methylphenyl)methyl]carbamate
null
null
null
InChI=1S/2C6H7N.2FH.Ni/c2*1-6-3-2-4-7-5-6;;;/h2*2-5H,1H3;2*1H;/q;;;;+2/p-2
AUHGYUIRXCQWPC-UHFFFAOYSA-L
CC1=C[N](=CC=C1)[Ni++]([F-])([F-])[N]1=CC=CC(C)=C1
C12H14F2N2Ni
null
null
null
null
null
null
InChI=1S/C19H24O3/c1-3-17(20)12-19(21)22-13-16-10-7-11-18(14(16)2)15-8-5-4-6-9-15/h4-6,8-9,18H,3,7,10-13H2,1-2H3
AUHJBQLXHXMUMW-UHFFFAOYSA-N
CCC(=O)CC(=O)OCC1=C(C)C(CCC1)C1=CC=CC=C1
C19H24O3
null
null
(2-methyl-3-phenylcyclohex-1-en-1-yl)methyl 3-oxopentanoate
null
null
null
InChI=1S/C18H16O3/c1-12(19)21-18(16-7-4-8-17(16)20)15-10-9-13-5-2-3-6-14(13)11-15/h2-3,5-7,9-11,18H,4,8H2,1H3
AUHOXILWGNYFLE-UHFFFAOYSA-N
CC(=O)OC(C1=CCCC1=O)C1=CC2=C(C=CC=C2)C=C1
C18H16O3
null
null
(naphthalen-2-yl)(5-oxocyclopent-1-en-1-yl)methyl acetate
null
null
null
InChI=1S/C26H20FN3O5S2/c1-35-25-20(18-8-10-36-14-18)13-21(30-9-7-22(31)28-26(30)32)24(27)23(25)17-4-3-16-12-19(29-37(2,33)34)6-5-15(16)11-17/h3-14,29H,1-2H3,(H,28,31,32)
AUHZTNHUQAWYBV-UHFFFAOYSA-N
COC1=C(C(F)=C(C=C1C1=CSC=C1)N1C=CC(=O)NC1=O)C1=CC2=C(C=C1)C=C(N[S](C)(=O)=O)C=C2
C26H20FN3O5S2
COC1=C(C(=C(C=C1C2=CSC=C2)N3C=CC(=O)NC3=O)F)C4=CC5=C(C=C4)C=C(C=C5)NS(=O)(=O)C
N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-thiophen-3-ylphenyl]naphthalen-2-yl]methanesulfonamide
N-{6-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-fluoro-6-methoxy-5-(thiophen-3-yl)phenyl]naphthalen-2-yl}methanesulfonamide
null
{"wo":1}
null
InChI=1S/C21H23ClN6O2/c1-26-17-19(25-18(26)16(23)11-5-3-6-11)27(2)21(30)28(20(17)29)10-12-9-13-14(22)7-4-8-15(13)24-12/h4,7-9,11,16,24H,3,5-6,10,23H2,1-2H3
AUIAOMRCNPAVBU-UHFFFAOYSA-N
CN1C(=NC2=C1C(=O)N(CC1=CC3=C(Cl)C=CC=C3N1)C(=O)N2C)C(N)C1CCC1
C21H23ClN6O2
CN1C2=C(N=C1C(C3CCC3)N)N(C(=O)N(C2=O)CC4=CC5=C(N4)C=CC=C5Cl)C
8-[amino(cyclobutyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
8-[amino(cyclobutyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
null
null
null
InChI=1S/C20H16F4N6O2S/c1-28-9-16(32-19(23)24)18(25-28)12-7-14(22)17(8-13(12)21)33-10-11-5-3-4-6-15(11)30-20(31)29(2)26-27-30/h3-9,19H,10H2,1-2H3
AUIBSFGDEXZGGU-UHFFFAOYSA-N
CN1C=C(OC(F)F)C(=N1)C1=C(F)C=C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)C(F)=C1
C20H16F4N6O2S
null
null
1-{2-[({4-[4-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-2,5-difluorophenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H23ClN2.C4H6O4/c24-22-11-10-20-12-14-25-15-13-21(20)23(22)26-16-17-6-8-19(9-7-17)18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-11,25-26H,12-16H2;1-2H2,(H,5,6)(H,7,8)
AUICJMWMXNCCQC-UHFFFAOYSA-N
OC(=O)CCC(O)=O.ClC1=CC=C2CCNCCC2=C1NCC1=CC=C(C=C1)C1=CC=CC=C1
C27H29ClN2O4
C1CNCCC2=C1C=CC(=C2NCC3=CC=C(C=C3)C4=CC=CC=C4)Cl.C(CC(=O)O)C(=O)O
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
N-({[1,1'-biphenyl]-4-yl}methyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine; butanedioic acid
{"alternativeparents":["CHEMONTID:0000293","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0000069","CHEMONTID:0001030","CHEMONTID:0000262","CHEMONTID:0000346","CHEMONTID:0004139","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000151...
{"ep":2}
null
InChI=1S/C18H22N6O5/c1-5-14(16(23-27-4)17-20-11-28-24-17)29-21-10-12-8-6-7-9-13(12)15(22-26-3)18(25)19-2/h6-11,14H,5H2,1-4H3,(H,19,25)/b21-10+,22-15+,23-16-
AUIFIAWZEKKBKY-BPFZTFIWSA-N
CCC(O\N=C\C1=C(C=CC=C1)/C(=N\OC)/C(=O)NC)C(=N\OC)\C1=NOC=N1
C18H22N6O5
CCC(ON=CC1=C(C=CC=C1)C(=NOC)C(=O)NC)C(=NOC)C1=NOC=N1
null
(2E)-2-{2-[(3E,7E)-5-ethyl-4-(1,2,4-oxadiazol-3-yl)-2,6-dioxa-3,7-diazaocta-3,7-dien-8-yl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C14H13BrCl2N4/c1-3-8(4-2)5-9-11(14(17)21-20-13(9)16)12-10(15)6-18-7-19-12/h3,6-7H,4-5H2,1-2H3
AUIFQPXIEFFDRN-UHFFFAOYSA-N
CCC(CC1=C(Cl)N=NC(Cl)=C1C1=NC=NC=C1Br)=CC
C14H13BrCl2N4
null
null
4-(5-bromopyrimidin-4-yl)-3,6-dichloro-5-(2-ethylbut-2-en-1-yl)pyridazine
null
null
null
InChI=1S/C22H24O7/c1-4-5-19(23)27-10-11-28-20-16(8-9-18(25-2)21(20)26-3)14-6-7-17-15(12-14)13-29-22(17)24/h6-9,12H,4-5,10-11,13H2,1-3H3
AUIFSMKCRTZHBY-UHFFFAOYSA-N
CCCC(=O)OCCOC1=C(C=CC(=C1OC)OC)C2=CC3=C(C=C2)C(=O)OC3
C22H24O7
CCCC(=O)OCCOC1=C(C=CC(=C1OC)OC)C2=CC3=C(C=C2)C(=O)OC3
2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl butanoate
2-[2,3-dimethoxy-6-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)phenoxy]ethyl butanoate
null
{"wo":1,"us":1}
null
InChI=1S/C23H24ClN7O.CH4O3S/c1-13(2)17-12-20(27-22-21(17)14(3)30-31(22)4)28-29-23(32)25-16-10-18(26-19(24)11-16)15-8-6-5-7-9-15;1-5(2,3)4/h5-13H,1-4H3,(H,27,28)(H2,25,26,29,32);1H3,(H,2,3,4)
AUIGHNQSYRVZJL-UHFFFAOYSA-N
C[S](O)(=O)=O.CC(C)C1=C2C(C)=NN(C)C2=NC(NNC(=O)NC2=CC(Cl)=NC(=C2)C2=CC=CC=C2)=C1
C24H28ClN7O4S
null
null
1-(2-chloro-6-phenylpyridin-4-yl)-3-{[1,3-dimethyl-4-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]amino}urea; methanesulfonic acid
null
null
null
InChI=1S/C10H7ClINOS/c1-6-9(11)15-13(10(6)14)8-4-2-7(12)3-5-8/h2-5H,1H3
AUIIXKMENWTXBV-UHFFFAOYSA-N
CC1=C(Cl)SN(C1=O)C1=CC=C(I)C=C1
C10H7ClINOS
null
null
5-chloro-2-(4-iodophenyl)-4-methyl-2,3-dihydro-1,2-thiazol-3-one
null
null
null
InChI=1S/C64H56N2O2/c1-35(2)43-21-15-23-45-47-25-17-29-53(63(47)67-61(43)45)65(51-27-13-11-19-37(51)5)55-33-39(7)49-32-42(10)58-56(34-40(8)50-31-41(9)57(55)59(49)60(50)58)66(52-28-14-12-20-38(52)6)54-30-18-26-48-46-24-16-22-44(36(3)4)62(46)68-64(48)54/h11-36H,1-10H3
AUIJFJHRFUAKOQ-UHFFFAOYSA-N
CC(C)C1=C2OC3=C(C=CC=C3C2=CC=C1)N(C1=CC(C)=C2C=C(C)C3=C(C=C(C)C4=CC(C)=C1C2=C34)N(C1=C2OC3=C(C=CC=C3C2=CC=C1)C(C)C)C1=C(C)C=CC=C1)C1=C(C)C=CC=C1
C64H56N2O2
null
null
3,5,8,10-tetramethyl-N1,N6-bis(2-methylphenyl)-N1,N6-bis[10-(propan-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl]pyrene-1,6-diamine
null
null
null
InChI=1S/C21H19FN10O2/c22-19-7-16(31-13-18(34-21(31)33)12-30-11-14(8-23)26-28-30)1-2-20(19)29-5-3-15(4-6-29)32-17(9-24)10-25-27-32/h1-2,7,10-11,15,18H,3-6,12-13H2/t18-/m0/s1
AUILDQBVCATTSK-SFHVURJKSA-N
FC1=C(C=CC(=C1)N1C[C@H](CN2C=C(N=N2)C#N)OC1=O)N1CCC(CC1)N1N=NC=C1C#N
C21H19FN10O2
C1CN(CCC1N2C(=CN=N2)C#N)C3=C(C=C(C=C3)N4CC(OC4=O)CN5C=C(N=N5)C#N)F
3-[1-[4-[(5R)-5-[(4-cyanotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-yl]triazole-4-carbonitrile
1-(1-{4-[(5R)-5-[(4-cyano-1H-1,2,3-triazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}piperidin-4-yl)-1H-1,2,3-triazole-5-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001100","CHEMONTID:0000196","CHEMONTID:0001031","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
{"wo":1,"us":1}
null
InChI=1S/C22H20Cl2F2N6O3/c1-10(2)28-22(34)16-17(12(24)7-14-18(16)35-9-31(14)3)29-21(33)15-8-13(19(25)26)30-32(15)20-11(23)5-4-6-27-20/h4-8,10,19H,9H2,1-3H3,(H,28,34)(H,29,33)
AUIMZTXFVVKFET-UHFFFAOYSA-N
CC(C)NC(=O)C1=C2OCN(C)C2=CC(Cl)=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)F
C22H20Cl2F2N6O3
CC(C)NC(=O)C1=C2OCN(C)C2=CC(Cl)=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)F
null
5-chloro-6-[1-(3-chloropyridin-2-yl)-3-(difluoromethyl)-1H-pyrazole-5-amido]-3-methyl-N-(propan-2-yl)-2,3-dihydro-1,3-benzoxazole-7-carboxamide
null
null
null
InChI=1S/C19H24ClN11O3/c1-31(16-13(20)27-12(15(22)28-16)17(32)30-18(23)24)5-4-25-19-26-9-7-11(34-3)10(33-2)6-8(9)14(21)29-19/h6-7H,4-5H2,1-3H3,(H2,22,28)(H3,21,25,26,29)(H4,23,24,30,32)
AUINWBJOJMBIGP-UHFFFAOYSA-N
COC1=CC2=C(C=C1OC)C(N)=NC(NCCN(C)C1=NC(N)=C(N=C1Cl)C(=O)NC(N)=N)=N2
C19H24ClN11O3
null
null
3-amino-5-({2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl}(methyl)amino)-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
null
null
null
InChI=1S/C28H28N6O/c1-3-18-16-33(14-17-4-5-17)27-25(20-8-10-23(29-13-20)19-6-7-19)28(35)34(31-26(18)27)22-9-11-24-21(12-22)15-32(2)30-24/h8-13,15-17,19H,3-7,14H2,1-2H3
AUIRBVJPZIMISU-UHFFFAOYSA-N
CCC1=CN(C2=C(C(=O)N(N=C12)C3=CC4=CN(N=C4C=C3)C)C5=CN=C(C=C5)C6CC6)CC7CC7
C28H28N6O
CCC1=CN(C2=C(C(=O)N(N=C12)C3=CC4=CN(N=C4C=C3)C)C5=CN=C(C=C5)C6CC6)CC7CC7
5-(cyclopropylmethyl)-4-(6-cyclopropylpyridin-3-yl)-7-ethyl-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
5-(cyclopropylmethyl)-4-(6-cyclopropylpyridin-3-yl)-7-ethyl-2-(2-methyl-2H-indazol-5-yl)-2H,3H,5H-pyrrolo[3,2-c]pyridazin-3-one
null
null
null
InChI=1S/C18H22N6O5S/c1-3-10-30(29)11-6-4-5-8-23-17(27)14(21-24(9-7-19)18(23)28)15(25)13-12-20-22(2)16(13)26/h3,12,26H,1,4-6,8-11H2,2H3
AUIRQLGBKBMQSP-UHFFFAOYSA-N
CN1N=CC(C(=O)C2=NN(CC#N)C(=O)N(CCCCC[S](=O)CC=C)C2=O)=C1O
C18H22N6O5S
null
null
2-[6-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-3,5-dioxo-4-[5-(prop-2-ene-1-sulfinyl)pentyl]-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl]acetonitrile
null
null
null
InChI=1S/C56H95N19O18/c1-8-26(4)41(73-53(91)43(29(7)78)75-47(85)34(17-18-39(58)80)67-50(88)38(24-76)72-44(82)27(5)66-45(83)32(57)11-9-19-64-55(60)61)51(89)68-33(12-10-20-65-56(62)63)46(84)74-42(28(6)77)52(90)70-36(22-30-13-15-31(79)16-14-30)49(87)69-35(21-25(2)3)48(86)71-37(54(92)93)23-40(59)81/h13-16,25-29,32-38,41-43...
AUIYCKJJXDBPPM-ZRUWUCQVSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O
C56H95N19O18
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-4-meth...
null
null
null
InChI=1S/C27H14F2N4O4S/c1-12(34)18-20(14-4-8-16(29)9-5-14)22-25(37-27(18)36)33-23-21(24(35)32-11-31-23)19(17(10-30)26(33)38-22)13-2-6-15(28)7-3-13/h2-9,11,19H,1H3,(H,31,32,35)
AUIYWGUNYNDMPZ-UHFFFAOYSA-N
CC(=O)C1=C(C2=C(N3C4=C(C(C(=C3S2)C#N)C5=CC=C(C=C5)F)C(=O)NC=N4)OC1=O)C6=CC=C(C=C6)F
C27H14F2N4O4S
CC(=O)C1=C(C2=C(N3C4=C(C(C(=C3S2)C#N)C5=CC=C(C=C5)F)C(=O)NC=N4)OC1=O)C6=CC=C(C=C6)F
14-acetyl-8,13-bis(4-fluorophenyl)-6,15-dioxo-16-oxa-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,9,12(17),13-pentaene-9-carbonitrile
14-acetyl-8,13-bis(4-fluorophenyl)-6,15-dioxo-16-oxa-11-thia-1,3,5-triazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),4,9,12(17),13-pentaene-9-carbonitrile
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0004631","CHEMONTID:0000291","CHEMONTID:0000481","CHEMONTID:0001100","CHEMONTID:0000089","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0001168","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000362","CHEMONTID:000394...
null
null
InChI=1S/C20H22N4O5/c1-11-15(19(26)23(3)22-11)18(25)16-20(27)24(10-28-4)17(12(2)21-16)13-7-6-8-14(9-13)29-5/h6-9,26H,10H2,1-5H3
AUJBSUPDECXWQJ-UHFFFAOYSA-N
COCN1C(=O)C(=NC(C)=C1C1=CC(OC)=CC=C1)C(=O)C1=C(O)N(C)N=C1C
C20H22N4O5
null
null
3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-(methoxymethyl)-6-(3-methoxyphenyl)-5-methyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C21H23ClF2N4O3/c1-11(12-7-15(22)18(26-8-12)31-10-16(23)24)28-9-14-13(19(28)29)5-6-25-17(14)27-20(30)21(2,3)4/h5-8,11,16H,9-10H2,1-4H3,(H,25,27,30)
AUJCDYSYYLQXBD-UHFFFAOYSA-N
CC(N1CC2=C(NC(=O)C(C)(C)C)N=CC=C2C1=O)C1=CN=C(OCC(F)F)C(Cl)=C1
C21H23ClF2N4O3
CC(C1=CC(=C(N=C1)OCC(F)F)Cl)N2CC3=C(C2=O)C=CN=C3NC(=O)C(C)(C)C
N-[2-[1-[5-chloro-6-(2,2-difluoroethoxy)pyridin-3-yl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-2,2-dimethylpropanamide
N-(2-{1-[5-chloro-6-(2,2-difluoroethoxy)pyridin-3-yl]ethyl}-1-oxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-4-yl)-2,2-dimethylpropanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0003282","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C98H150N26O29S4/c1-11-51(4)80(122-76(130)46-105-82(136)52(5)101)96(150)119-68(40-79(134)135)91(145)117-65(37-56-22-13-12-14-23-56)88(142)121-70-49-157-156-48-69(92(146)109-53(6)83(137)115-67(39-78(132)133)90(144)114-61(29-34-154-9)85(139)107-47-77(131)123-81(55(8)125)95(149)108-43-73(127)103-42-72(126)104-44-7...
AUJKTGRTSRPIRQ-PPODQCEASA-N
[H][C@@]12CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(...
C98H150N26O29S4
null
null
(2S)-2-[2-(2-{2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,6S,9R,14R,17S,23S,26S,31aS)-17-(4-aminobutyl)-14-[(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-aminopropanamido]acetamido}-3-methylpentanamido]-3-carboxypropanamido]-3-phenylpropanamido]-3-[(1H-indol-3-yl)methyl]-26-methyl-6-(2-methylpropyl)-23-[2-(methylsulfanyl)ethy...
null
null
null
InChI=1S/C12H14BrN3O3S/c1-6(2)16-10-8(7(3)9(13)11(16)17)5-14-12(15-10)20(4,18)19/h5-6H,1-4H3
AUJOMQQJTMEKGP-UHFFFAOYSA-N
CC(C)N1C(=O)C(Br)=C(C)C2=CN=C(N=C12)[S](C)(=O)=O
C12H14BrN3O3S
CC1=C(C(=O)N(C2=NC(=NC=C12)S(=O)(=O)C)C(C)C)Br
6-bromo-5-methyl-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
6-bromo-2-methanesulfonyl-5-methyl-8-(propan-2-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001160","CHEMONTID:0004152","CHEMONTID:0000075","CHEMONTID:0001029","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"jp":3,"wo":2,"ep":1,"ca":2,"us":1}
null
InChI=1S/C17H16N6O/c1-11(2)14-4-5-15(16(22-14)23-10-12(3)7-21-23)24-17-19-8-13(6-18)9-20-17/h4-5,7-11H,1-3H3
AUJOYRAHIVSCLZ-UHFFFAOYSA-N
CC(C)C1=NC(N2C=C(C)C=N2)=C(OC2=NC=C(C=N2)C#N)C=C1
C17H16N6O
null
null
2-{[2-(4-methyl-1H-pyrazol-1-yl)-6-(propan-2-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C37H38N4O4/c1-42-19-21-44-35-24-33-34(25-36(35)45-22-20-43-2)38-28-39-37(33)40-32-17-9-15-29(23-32)16-10-18-41(26-30-11-5-3-6-12-30)27-31-13-7-4-8-14-31/h3-9,11-15,17,23-25,28H,18-22,26-27H2,1-2H3,(H,38,39,40)
AUJRCKBSUQPPRT-UHFFFAOYSA-N
COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#CCN(CC1=CC=CC=C1)CC1=CC=CC=C1)=NC=N2
C37H38N4O4
null
null
N-{3-[3-(dibenzylamino)prop-1-yn-1-yl]phenyl}-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
null
null
null
InChI=1S/C15H15ClN4O2S/c1-3-11-8-12(4-5-13(11)16)14-6-7-18-20(14)23(21,22)15-17-9-10(2)19-15/h4-9H,3H2,1-2H3,(H,17,19)
AUJZBGZNHZERCL-UHFFFAOYSA-N
CCC1=C(Cl)C=CC(=C1)C1=CC=NN1[S](=O)(=O)C1=NC(C)=CN1
C15H15ClN4O2S
null
null
5-(4-chloro-3-ethylphenyl)-1-[(4-methyl-1H-imidazol-2-yl)sulfonyl]-1H-pyrazole
null
null
null
InChI=1S/C24H21F6N5O3S/c1-4-39(37,38)21-19(34-13-22(2,3)35-16(20(34)36)6-7-17(35)24(28,29)30)31-18-8-5-15(12-33(18)21)32-10-9-14(11-32)23(25,26)27/h5-12H,4,13H2,1-3H3
AUJZDTPMPCKXMV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=CC(=C1)C(F)(F)F)N1CC(C)(C)N2C(=CC=C2C(F)(F)F)C1=O
C24H21F6N5O3S
null
null
2-[3-(ethanesulfonyl)-6-[3-(trifluoromethyl)-1H-pyrrol-1-yl]imidazo[1,2-a]pyridin-2-yl]-4,4-dimethyl-6-(trifluoromethyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
null
null
null
InChI=1S/C23H31N5O9/c1-3-35-23(31)24-21(30)22(37-20(29)14-36-18-7-5-4-6-8-18)27-16-25(2)15-26(19(27)12-28(32)33)11-17-9-10-34-13-17/h4-8,12,17,22H,3,9-11,13-16H2,1-2H3,(H,24,30,31)/b19-12+
AUKANSWCPPWQMO-XDHOZWIPSA-N
CCOC(=O)NC(=O)C(OC(=O)COC1=CC=CC=C1)N1CN(C)CN(CC2CCOC2)\C1=C/[N](=O)=O
C23H31N5O9
null
null
2-[(ethoxycarbonyl)amino]-1-[(2E)-5-methyl-2-(nitromethylidene)-3-[(oxolan-3-yl)methyl]-1,3,5-triazinan-1-yl]-2-oxoethyl 2-phenoxyacetate
null
null
null
InChI=1S/C10H12O2/c1-10(2)7-4-3-6(5-7)8(11)9(10)12/h3-4,6-7H,5H2,1-2H3
AUKAPCRHYLYAEO-UHFFFAOYSA-N
CC1(C)C2CC(C=C2)C(=O)C1=O
C10H12O2
CC1(C2CC(C=C2)C(=O)C1=O)C
4,4-dimethylbicyclo[3.2.1]oct-6-ene-2,3-dione
4,4-dimethylbicyclo[3.2.1]oct-6-ene-2,3-dione
null
null
null
InChI=1S/C22H18Cl2F5N3O4S/c1-3-32-19(33)16(10-31-20(32)36-11-21(25,26)22(27,28)29)18-17(37(34,35)4-2)7-13(9-30-18)12-5-14(23)8-15(24)6-12/h5-10H,3-4,11H2,1-2H3
AUKCVGKCPZDMDD-UHFFFAOYSA-N
CCN1C(OCC(F)(F)C(F)(F)F)=NC=C(C1=O)C1=C(C=C(C=N1)C1=CC(Cl)=CC(Cl)=C1)[S](=O)(=O)CC
C22H18Cl2F5N3O4S
null
null
5-[5-(3,5-dichlorophenyl)-3-(ethanesulfonyl)pyridin-2-yl]-3-ethyl-2-(2,2,3,3,3-pentafluoropropoxy)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C14H8BrN5O4S/c1-25(21,22)9-5-17-14(18-6-9)24-10-3-2-8(4-16)20-11(10)12-13(15)23-7-19-12/h2-3,5-7H,1H3
AUKGFOCKQXBIHB-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=C(C=C2)C#N)C2=C(Br)OC=N2)N=C1
C14H8BrN5O4S
null
null
6-(5-bromo-1,3-oxazol-4-yl)-5-[(5-methanesulfonylpyrimidin-2-yl)oxy]pyridine-2-carbonitrile
null
null
null
InChI=1S/C24H20ClN3O5S/c25-22-18(23-26-8-9-33-23)28(12-34-11-13-4-2-1-3-5-13)24(32)17(27-22)21(31)16-19(29)14-6-7-15(10-14)20(16)30/h1-5,8-9,14-15,29H,6-7,10-12H2
AUKNDDLYUFJKMX-UHFFFAOYSA-N
OC1=C(C(=O)C2=NC(Cl)=C(N(CSCC3=CC=CC=C3)C2=O)C2=NC=CO2)C(=O)C2CCC1C2
C24H20ClN3O5S
null
null
1-[(benzylsulfanyl)methyl]-5-chloro-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-6-(1,3-oxazol-2-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C15H12F3NO2/c1-21-14-5-3-2-4-12(14)19-13-8-11(15(16,17)18)7-6-10(13)9-20/h2-9,19H,1H3
AUKNIUHRQBPOMZ-UHFFFAOYSA-N
COC1=C(NC2=C(C=O)C=CC(=C2)C(F)(F)F)C=CC=C1
C15H12F3NO2
null
null
2-[(2-methoxyphenyl)amino]-4-(trifluoromethyl)benzaldehyde
null
null
null
InChI=1S/C16H25N/c1-13(15-9-11-16(17)12-10-15)7-8-14-5-3-2-4-6-14/h9-14H,2-8,17H2,1H3
AUKNLXFZBBXTOQ-UHFFFAOYSA-N
CC(CCC1CCCCC1)C2=CC=C(C=C2)N
C16H25N
CC(CCC1CCCCC1)C2=CC=C(C=C2)N
4-(4-cyclohexylbutan-2-yl)aniline
4-(4-cyclohexylbutan-2-yl)aniline
{"alternativeParents":["CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000284","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000284","substituents":["Aniline or substituted anilines","Organic nitrogen compound","H...
{"ca":1,"ep":1,"fi":1,"us":1}
null
InChI=1S/C25H32Cl2N6OS/c26-20-4-3-5-21(23(20)27)33-11-9-31(10-12-33)8-2-1-7-28-24-19-6-17-35-25(19)30-22(29-24)18-32-13-15-34-16-14-32/h3-6,17H,1-2,7-16,18H2,(H,28,29,30)
AUKOJWRNUPPHMX-UHFFFAOYSA-N
null
C25H32Cl2N6OS
null
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
N-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl}-2-[(morpholin-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
null
null
null
InChI=1S/C25H21ClF3N3O2S2/c1-3-31(23(33)16-9-8-12-18(13-16)36-25(27,28)29)22-24(35-4-2)32-15-19(26)20(14-21(32)30-22)34-17-10-6-5-7-11-17/h5-15H,3-4H2,1-2H3
AUKOTTFVKBQOFS-UHFFFAOYSA-N
CCSC1=C(N=C2C=C(OC3=CC=CC=C3)C(Cl)=CN12)N(CC)C(=O)C1=CC(SC(F)(F)F)=CC=C1
C25H21ClF3N3O2S2
null
null
N-[6-chloro-3-(ethylsulfanyl)-7-phenoxyimidazo[1,2-a]pyridin-2-yl]-N-ethyl-3-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C46H70N10O12S2/c1-5-26(4)38(56-43(64)35(24-70)54-42(63)34(23-69)53-41(62)33(22-57)52-44(65)37(25(2)3)55-36(59)21-48)45(66)49-30(13-9-10-18-47)39(60)50-31(19-28-14-16-29(58)17-15-28)40(61)51-32(46(67)68)20-27-11-7-6-8-12-27/h6-8,11-12,14-17,25-26,30-35,37-38,57-58,69-70H,5,9-10,13,18-24,47-48H2,1-4H3,(H,49,66)(...
AUKPAFLSZCAWNN-KSALBHCOSA-N
CC[C@@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C46H70N10O12S2
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-methylbutanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-methylpentanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C4H9FNOP/c1-4-3-6(2)8(5)7-4/h4H,3H2,1-2H3
AUKUCHGIPLHSLB-UHFFFAOYSA-N
CC1CN(C)P(F)O1
C4H9FNOP
null
null
2-fluoro-3,5-dimethyl-1,3,2-oxazaphospholidine
null
null
null