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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/C20H23Br2N3O2/c1-20(2,3)27-19(26)25-18(23-12-14-4-8-16(21)9-5-14)24-13-15-6-10-17(22)11-7-15/h4-11H,12-13H2,1-3H3,(H2,23,24,25,26)
ATTSHCROJQYXKC-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(NCC1=CC=C(Br)C=C1)=NCC1=CC=C(Br)C=C1
C20H23Br2N3O2
CC(C)(C)OC(=O)NC(NCC1=CC=C(Br)C=C1)=NCC1=CC=C(Br)C=C1
null
tert-butyl N-{N,N'-bis[(4-bromophenyl)methyl]carbamimidoyl}carbamate
null
null
null
InChI=1S/C7H13IO2/c1-6(3-4-8)5-7(9)10-2/h6H,3-5H2,1-2H3/t6-/m1/s1
ATTUVYMVQIXSKE-ZCFIWIBFSA-N
C[C@H](CCI)CC(=O)OC
C7H13IO2
CC(CCI)CC(=O)OC
methyl (3S)-5-iodo-3-methylpentanoate
methyl (3S)-5-iodo-3-methylpentanoate
{"alternativeParents":["CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0001518","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001028"],"directParent":"CHEMONTID:0003417","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO...
null
null
InChI=1S/C19H30OSi/c1-14(2)21(15(3)4,16(5)6)13-12-19(20)18-11-9-8-10-17(18)7/h8-11,14-16,19-20H,1-7H3
ATTXZZVEIPGZMB-UHFFFAOYSA-N
CC(C)[Si](C#CC(O)C1=C(C)C=CC=C1)(C(C)C)C(C)C
C19H30OSi
CC(C)[Si](C#CC(O)C1=C(C)C=CC=C1)(C(C)C)C(C)C
null
1-(2-methylphenyl)-3-[tris(propan-2-yl)silyl]prop-2-yn-1-ol
null
null
null
InChI=1S/2C11H12NO3P.2Cl.Co/c2*1-16(2,15)7-12-10(13)8-5-3-4-6-9(8)11(12)14;;;/h2*3-6H,7H2,1-2H3;;;/q;;2*-1;+2
ATTYJHGANGFDLU-UHFFFAOYSA-N
C[P](C)(CN1C(=O)C2=CC=CC=C2C1=O)=[O][Co++]([Cl-])([Cl-])[O]=[P](C)(C)CN1C(=O)C2=CC=CC=C2C1=O |c:9,11,31,33,t:7,29,(6.64,3.47,;7.41,2.13,;8.18,.8,;6.08,1.36,;4.75,2.13,;3.34,1.51,;3.02,,;2.31,2.65,;.77,2.65,;,3.98,;.77,5.32,;2.31,5.32,;3.08,3.98,;4.59,3.66,;5.73,4.69,;8.75,2.9,;10.08,3.67,;10.85,2.34,;9.31,5.01,;11.42,4...
C22H24Cl2CoN2O6P2
CP(C)(CN1C(=O)C2=CC=CC=C2C1=O)=[O][Co++]([Cl-])([Cl-])[O]=P(C)(C)CN1C(=O)C2=CC=CC=C2C1=O
null
null
null
null
null
InChI=1S/C39H71N15O13/c1-18(2)13-24(35(63)48-20(5)31(59)53-26(17-55)36(64)52-25(38(66)67)15-28(43)57)51-37(65)30(19(3)4)54-34(62)23(9-6-7-11-40)50-33(61)22(10-8-12-46-39(44)45)49-29(58)16-47-32(60)21(41)14-27(42)56/h18-26,30,55H,6-17,40-41H2,1-5H3,(H2,42,56)(H2,43,57)(H,47,60)(H,48,63)(H,49,58)(H,50,61)(H,51,65)(H,52,6...
ATTZTLHPCGAPKL-HTXFTDKSSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(O)=O
C39H71N15O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-amino-3-carbamoylpropanamido]acetamido}-5-carbamimidamidopentanamido]hexanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C27H24F4N4O3S/c1-3-38-35-24(36)20-14-34(25(37)23-12-17-6-9-19(28)13-22(17)39-23)11-10-21(20)33-26(35)32-15(2)16-4-7-18(8-5-16)27(29,30)31/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,32,33)/t15-/m0/s1
ATUBMNWQAPSIQT-HNNXBMFYSA-N
CCON1C(N[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)=NC2=C(CN(CC2)C(=O)C2=CC3=CC=C(F)C=C3S2)C1=O
C27H24F4N4O3S
CCON1C(NC(C)C2=CC=C(C=C2)C(F)(F)F)=NC2=C(CN(CC2)C(=O)C2=CC3=CC=C(F)C=C3S2)C1=O
null
3-ethoxy-6-(6-fluoro-1-benzothiophene-2-carbonyl)-2-{[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C40H53N5O6S/c1-25(2)19-32(36(47)40(6)24-51-40)43-39(50)34(21-29-15-11-8-12-16-29)45-38(49)33(20-26(3)4)44-37(48)31(18-17-28-13-9-7-10-14-28)42-35(46)22-30-23-52-27(5)41-30/h7-16,23,25-26,31-34H,17-22,24H2,1-6H3,(H,42,46)(H,43,50)(H,44,48)(H,45,49)
ATUCJSRKHKCLEC-UHFFFAOYSA-N
CC1=NC(=CS1)CC(=O)NC(CCC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC(C)C)C(=O)C4(CO4)C
C40H53N5O6S
CC1=NC(=CS1)CC(=O)NC(CCC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC(C)C)C(=O)C4(CO4)C
4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
4-methyl-2-{2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]-4-phenylbutanamido}-N-(1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl)pentanamide
{"intermediateNodes":["CHEMONTID:0000348"],"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0004329","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002634","CHEMONTID:0001096","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000118","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001...
{"wo":1}
null
InChI=1S/C27H25N3S/c1-21-13-16-25(17-14-21)31-26(18-15-23-9-5-3-6-10-23)19-22(2)30-20-27(28-29-30)24-11-7-4-8-12-24/h3-18,20,26H,2,19H2,1H3/b18-15+
ATUFXEXEGHEIGY-OBGWFSINSA-N
CC1=CC=C(SC(CC(=C)N2C=C(N=N2)C2=CC=CC=C2)\C=C\C2=CC=CC=C2)C=C1
C27H25N3S
CC1=CC=C(SC(CC(=C)N2C=C(N=N2)C2=CC=CC=C2)C=CC2=CC=CC=C2)C=C1
null
1-[(5E)-4-[(4-methylphenyl)sulfanyl]-6-phenylhexa-1,5-dien-2-yl]-4-phenyl-1H-1,2,3-triazole
null
null
null
InChI=1S/C23H20ClF5N6O3/c1-4-13-10-34(21(30-13)38-20(25)26)18-8-12(2)19(9-16(18)24)37-11-14-15(23(27,28)29)6-5-7-17(14)35-22(36)33(3)31-32-35/h5-10,20H,4,11H2,1-3H3
ATUNCMXBJYFVNP-UHFFFAOYSA-N
CCC1=CN(C(OC(F)F)=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C23H20ClF5N6O3
null
null
1-[2-({5-chloro-4-[2-(difluoromethoxy)-4-ethyl-1H-imidazol-1-yl]-2-methylphenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H25F3N2O4/c1-34-23-22-20(11-12-31-23)35-25(17-7-9-18(10-8-17)26(27,28)29)19(16-5-3-2-4-6-16)15-21(24(22,25)33)30-13-14-32/h2-12,19,21,30,32-33H,13-15H2,1H3/t19-,21-,24+,25-/m0/s1
ATUQALGDEJSWAB-SJKGNFENSA-N
COC1=C2C(O[C@]3([C@@H](C[C@H](NCCO)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)(F)F)=CC=N1
C26H25F3N2O4
null
null
(2S,3S,5S,6R)-3-[(2-hydroxyethyl)amino]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C22H21F6N5O2/c1-3-5-18(15-10-8-14(9-11-15)12-21(23,24)25)29-35-13-16-17(22(26,27)28)6-4-7-19(16)33-20(34)32(2)30-31-33/h4,6-11H,3,5,12-13H2,1-2H3
ATVICFHQZMIOEC-UHFFFAOYSA-N
CCCC(=NOCC1=C(C=CC=C1C(F)(F)F)N1N=NN(C)C1=O)C1=CC=C(CC(F)(F)F)C=C1
C22H21F6N5O2
null
null
1-methyl-4-(2-{[({1-[4-(2,2,2-trifluoroethyl)phenyl]butylidene}amino)oxy]methyl}-3-(trifluoromethyl)phenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H14O4/c1-3-8-4-5-10(12)14-9(8)6-13-7(2)11/h3-6H2,1-2H3
ATVICIPALXCMLA-UHFFFAOYSA-N
CCC1=C(COC(C)=O)OC(=O)CC1
C10H14O4
null
null
(5-ethyl-2-oxo-3,4-dihydro-2H-pyran-6-yl)methyl acetate
null
null
null
InChI=1S/C15H21NO/c1-14(2,3)16-13-12-9-7-6-8-11(12)10-15(4,5)17-13/h6-9H,10H2,1-5H3/b16-13-
ATVKAJJFLYHRRE-SSZFMOIBSA-N
CC(C)(C)\N=C1/OC(C)(C)CC2=CC=CC=C12
C15H21NO
CC(C)(C)N=C1OC(C)(C)CC2=CC=CC=C12
null
N-[(1Z)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-ylidene]-2-methylpropan-2-amine
null
null
null
InChI=1S/C40H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-33(39(44)45)32(2)40(46)48-31-30-47-29-28-42-24-26-43(27-25-42)38-34-20-15-17-22-36(34)49-37-23-18-16-21-35(37)41-38/h15-18,20-23H,3-14,19,24-31H2,1-2H3,(H,44,45)/b33-32-
ATVKHKXXQFRWLW-KARKAFJISA-N
CCCCCCCCCCCCCC\C(C(O)=O)=C(/C)C(=O)OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
C40H57N3O5S
CCCCCCCCCCCCCCC(C(O)=O)=C(C)C(=O)OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
null
(2Z)-2-(1-oxo-1-{2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethoxy}propan-2-ylidene)hexadecanoic acid
null
null
null
InChI=1S/C9H8BrN3O.ClH/c10-7-4-2-1-3-6(7)9-13-12-8(5-11)14-9;/h1-4H,5,11H2;1H
ATVLWWCZFKSWQV-UHFFFAOYSA-N
Cl.NCC1=NN=C(O1)C1=C(Br)C=CC=C1
C9H9BrClN3O
null
null
1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methanamine hydrochloride
null
null
null
InChI=1S/C22H23F3N4O3/c1-4-5-6-7-8-29-20(13-9-15(23)18(25)16(24)10-13)26-11-14(21(29)31)19(30)17-12(2)27-28(3)22(17)32/h9-11,32H,4-8H2,1-3H3
ATVNWWOKVABQPU-UHFFFAOYSA-N
CCCCCCN1C(=O)C(=CN=C1C1=CC(F)=C(F)C(F)=C1)C(=O)C1=C(O)N(C)N=C1C
C22H23F3N4O3
null
null
3-hexyl-5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(3,4,5-trifluorophenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H33BO2/c1-19-13-9-11-17-21(19)22(25-26-23(2,3)24(4,5)27-25)18-12-10-16-20-14-7-6-8-15-20/h6-9,11,13-15,17,22H,10,12,16,18H2,1-5H3
ATVOODNBRSKSFF-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C(CCCCC2=CC=CC=C2)C3=CC=CC=C3C
C24H33BO2
B1(OC(C(O1)(C)C)(C)C)C(CCCCC2=CC=CC=C2)C3=CC=CC=C3C
4,4,5,5-tetramethyl-2-[1-(2-methylphenyl)-5-phenylpentyl]-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-[1-(2-methylphenyl)-5-phenylpentyl]-1,3,2-dioxaborolane
{"alternativeParents":["CHEMONTID:0002225","CHEMONTID:0001369","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0004573","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C12H11F3N4O4S/c1-22-4-5-24(20,21)17-7-8-2-3-9(16-6-8)10-18-11(23-19-10)12(13,14)15/h2-3,6-7H,4-5H2,1H3
ATVPBRVGQQKHPM-UHFFFAOYSA-N
COCC[S](=O)(=O)N=CC1=CC=C(N=C1)C1=NOC(=N1)C(F)(F)F
C12H11F3N4O4S
null
null
2-methoxy-N-({6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-3-yl}methylidene)ethane-1-sulfonamide
null
null
null
InChI=1S/C19H17F3N6O/c20-12-7-26(8-12)15-3-11-6-28(25-18(11)23-5-15)17-4-14(1-2-16(17)22)24-19(29)27-9-13(21)10-27/h1-6,12-13H,7-10H2,(H,24,29)
ATVRHUDQVMHMQB-UHFFFAOYSA-N
C1C(CN1C2=CC3=CN(N=C3N=C2)C4=C(C=CC(=C4)NC(=O)N5CC(C5)F)F)F
C19H17F3N6O
C1C(CN1C2=CC3=CN(N=C3N=C2)C4=C(C=CC(=C4)NC(=O)N5CC(C5)F)F)F
3-fluoro-N-[4-fluoro-3-[5-(3-fluoroazetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
3-fluoro-N-{4-fluoro-3-[5-(3-fluoroazetidin-1-yl)-2H-pyrazolo[3,4-b]pyridin-2-yl]phenyl}azetidine-1-carboxamide
null
null
null
InChI=1S/C18H19ClN2O3S2/c1-18(25-8-9-26-18)6-3-7-21-15(12-4-2-5-13(19)10-12)20-11-14(16(21)22)17(23)24/h2,4-5,10-11H,3,6-9H2,1H3,(H,23,24)
ATVUILSSNWFPIC-UHFFFAOYSA-N
CC1(CCCN2C(=O)C(=CN=C2C2=CC(Cl)=CC=C2)C(O)=O)SCCS1
C18H19ClN2O3S2
null
null
2-(3-chlorophenyl)-1-[3-(2-methyl-1,3-dithiolan-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C55H30N2OS/c56-31-33-26-28-34(52-43-15-4-8-25-49(43)58-53(33)52)32-27-29-48-50(30-32)59-54(57-48)41-20-10-16-35-36(17-9-18-37(35)41)40-19-11-24-47-51(40)42-14-3-7-23-46(42)55(47)44-21-5-1-12-38(44)39-13-2-6-22-45(39)55/h1-30H
ATVXXFXIKXZZIB-UHFFFAOYSA-N
N#CC1=C2OC3=CC=CC=C3C2=C(C=C1)C1=CC=C2N=C(SC2=C1)C1=CC=CC2=C1C=CC=C2C1=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=CC=C1
C55H30N2OS
null
null
3-[2-(5-{9,9'-spirobi[fluoren]-4-yl}naphthalen-1-yl)-1,3-benzothiazol-6-yl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-6-carbonitrile
null
null
null
InChI=1S/C28H41N11O18/c29-8(1-15(30)40)22(50)34-11(5-19(44)45)25(53)38-12(6-20(46)47)26(54)36-9(2-16(31)41)23(51)35-10(3-17(32)42)24(52)37-13(7-21(48)49)27(55)39-14(28(56)57)4-18(33)43/h8-14H,1-7,29H2,(H2,30,40)(H2,31,41)(H2,32,42)(H2,33,43)(H,34,50)(H,35,51)(H,36,54)(H,37,52)(H,38,53)(H,39,55)(H,44,45)(H,46,47)(H,48,4...
ATVZGAAXJGMOTF-DXCABUDRSA-N
N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
C28H41N11O18
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C15H20N2O3.ClH/c1-2-5-14(16-10-3-4-11-16)15(18)12-6-8-13(9-7-12)17(19)20;/h6-9,14H,2-5,10-11H2,1H3;1H
ATVZKODJTREFDZ-UHFFFAOYSA-N
CCCC(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])N2CCCC2.Cl
C15H21ClN2O3
CCCC(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])N2CCCC2.Cl
1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
1-(4-nitrophenyl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride
{"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0003449","CHEMONTID:0000122","CHEMONTID:0002239","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:000415...
null
null
InChI=1S/C54H39NO2/c1-53(2)41-19-9-5-14-34(41)36-26-24-32(30-43(36)53)55(33-25-27-37-35-15-6-10-20-42(35)54(3,4)44(37)31-33)45-28-29-49-52(39-17-8-12-22-47(39)57-49)51(45)40-18-13-23-48-50(40)38-16-7-11-21-46(38)56-48/h5-31H,1-4H3
ATVZVNMOXDIRQZ-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=CC=C2OC3=CC=CC=C3C2=C1C1=C2C(OC3=CC=CC=C23)=CC=C1
C54H39NO2
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=CC=C2OC3=CC=CC=C3C2=C1C1=C2C(OC3=CC=CC=C23)=CC=C1
null
N,N-bis(9,9-dimethyl-9H-fluoren-2-yl)-3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C22H23BrClN3O4/c1-25-19(28)11-13-6-5-7-17(29-3)15(13)12-31-18-9-8-14(10-16(18)24)21-20(23)22(30-4)27(2)26-21/h5-10H,11-12H2,1-4H3,(H,25,28)
ATWDGPDVUVWYJI-UHFFFAOYSA-N
CNC(=O)CC1=C(COC2=C(Cl)C=C(C=C2)C2=NN(C)C(OC)=C2Br)C(OC)=CC=C1
C22H23BrClN3O4
null
null
2-(2-{[4-(4-bromo-5-methoxy-1-methyl-1H-pyrazol-3-yl)-2-chlorophenoxy]methyl}-3-methoxyphenyl)-N-methylacetamide
null
null
null
InChI=1S/C8H9N4S.HI/c9-8-11-10-7(13-8)6-12-4-2-1-3-5-12;/h1-5H,6H2,(H2,9,11);1H/q+1;/p-1
ATWDIUHPFMQAEV-UHFFFAOYSA-M
C1=CC=[N+](C=C1)CC2=NN=C(S2)N.[I-]
C8H9IN4S
C1=CC=[N+](C=C1)CC2=NN=C(S2)N.[I-]
5-(pyridin-1-ium-1-ylmethyl)-1,3,4-thiadiazol-2-amine;iodide
1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]pyridin-1-ium iodide
null
null
null
InChI=1S/C19H18F5N5OS/c1-8(25-19(30)15-9(2)26-10(3)31-15)6-11-4-5-13(18(24)27-11)29-14(17(22)23)7-12(28-29)16(20)21/h4-5,7-8,16-17H,6H2,1-3H3,(H,25,30)
ATWGBLYTTUNXOR-UHFFFAOYSA-N
CC(CC1=NC(F)=C(C=C1)N1N=C(C=C1C(F)F)C(F)F)NC(=O)C1=C(C)N=C(C)S1
C19H18F5N5OS
null
null
N-(1-{5-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-6-fluoropyridin-2-yl}propan-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C33H37F3N4O5/c1-3-5-6-24-13-14-37-32(38-24)40(15-4-2)28(41)20-39-19-25(22-9-12-26-27(18-22)45-17-16-44-26)29(31(42)43)30(39)21-7-10-23(11-8-21)33(34,35)36/h7-14,18,25,29-30H,3-6,15-17,19-20H2,1-2H3,(H,42,43)/t25-,29-,30+/m1/s1
ATWGDIRSDNWAFS-RKJPZGCHSA-N
CCCCC1=NC(=NC=C1)N(CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C=C1)C(F)(F)F)C(O)=O)C1=CC=C2OCCOC2=C1
C33H37F3N4O5
null
null
(2R,3R,4S)-1-{[(4-butylpyrimidin-2-yl)(propyl)carbamoyl]methyl}-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C27H32N8O6/c36-26(32-30-22-9-13-24(14-10-22)34(38)39)28-20-5-1-18(2-6-20)17-19-3-7-21(8-4-19)29-27(37)33-31-23-11-15-25(16-12-23)35(40)41/h9-16,18-21H,1-8,17H2,(H,28,36)(H,29,37)
ATWGJEFVONHIHQ-UHFFFAOYSA-N
O=C(NC1CCC(CC2CCC(CC2)NC(=O)N=NC2=CC=C(C=C2)[N](=O)=O)CC1)N=NC1=CC=C(C=C1)[N](=O)=O
C27H32N8O6
C1CC(CCC1CC2CCC(CC2)NC(=O)N=NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N=NC4=CC=C(C=C4)[N+](=O)[O-]
1-(4-nitrophenyl)imino-3-[4-[[4-[(4-nitrophenyl)iminocarbamoylamino]cyclohexyl]methyl]cyclohexyl]urea
1-[(4-nitrophenyl)imino]-3-(4-{[4-({[(4-nitrophenyl)imino]carbamoyl}amino)cyclohexyl]methyl}cyclohexyl)urea
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0000410","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000036","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C23H23N5O3S/c1-4-15-7-5-6-8-16(15)21-25-13-17(20(29)19-14(2)26-27(3)23(19)31)22(30)28(21)11-9-18-24-10-12-32-18/h1,5-8,13,18,24,31H,9-12H2,2-3H3
ATWHNVLKTGDFIQ-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=CN=C(N(CCC3NCCS3)C2=O)C2=C(C=CC=C2)C#C)=C1O
C23H23N5O3S
null
null
2-(2-ethynylphenyl)-5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-[2-(1,3-thiazolidin-2-yl)ethyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H29NO.ClH/c1-22(20-13-7-3-8-14-20,15-18-23-16-9-4-10-17-23)21(24)19-11-5-2-6-12-19;/h2-3,5-8,11-14,21,24H,4,9-10,15-18H2,1H3;1H
ATWHTVMKKQDSAQ-UHFFFAOYSA-N
Cl.CC(CCN1CCCCC1)(C(O)C1=CC=CC=C1)C1=CC=CC=C1
C22H30ClNO
null
null
2-methyl-1,2-diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride
null
null
null
InChI=1S/C11H7ClF3N3O3/c12-8-2-1-7(5-9(8)21-11(13,14)15)6-17-4-3-10(16-17)18(19)20/h1-5H,6H2
ATWIUIQWZIXKFJ-UHFFFAOYSA-N
FC(F)(F)OC1=C(Cl)C=CC(CN2C=CC(=N2)[N](=O)=O)=C1
C11H7ClF3N3O3
C1=CC(=C(C=C1CN2C=CC(=N2)[N+](=O)[O-])OC(F)(F)F)Cl
1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-3-nitropyrazole
1-{[4-chloro-3-(trifluoromethoxy)phenyl]methyl}-3-nitro-1H-pyrazole
null
{"wo":1}
null
InChI=1S/C17H21NO2.C12H7BrClN5O2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16;13-8-4-17-18(7-8)11-10(2-1-3-19(11)20)21-12-15-5-9(14)6-16-12/h6-13H,4-5H2,1-3H3;1-7H
ATWJTAAEHUNKOX-UHFFFAOYSA-N
CCN(CC)C(=O)C(C)OC1=CC=CC2=C1C=CC=C2.ClC1=CN=C(OC2=C(N3C=C(Br)C=N3)[N](=O)=CC=C2)N=C1
C29H28BrClN6O4
CCN(CC)C(=O)C(C)OC1=CC=CC2=C1C=CC=C2.ClC1=CN=C(OC2=C(N3C=C(Br)C=N3)N(=O)=CC=C2)N=C1
null
2-(4-bromo-1H-pyrazol-1-yl)-3-[(5-chloropyrimidin-2-yl)oxy]-1λ⁵-pyridin-1-one; N,N-diethyl-2-(naphthalen-1-yloxy)propanamide
null
null
null
InChI=1S/C33H33N7O5S/c1-4-36(2)21-32(41)37(3)26-12-11-22-13-15-39(28(22)18-26)33(42)30-19-27(25-10-7-14-38(43)20-25)35-40(30)29-16-23-8-5-6-9-24(23)17-31(29)46(34,44)45/h5-12,14,16-20H,4,13,15,21H2,1-3H3,(H2,34,44,45)
ATWMVQIEDPDBPE-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CC=C2CCN(C(=O)C3=CC(=NN3C3=CC4=C(C=CC=C4)C=C3[S](N)(=O)=O)C3=C[N](=O)=CC=C3)C2=C1
C33H33N7O5S
null
null
2-[ethyl(methyl)amino]-N-methyl-N-{1-[3-(1-oxo-1λ⁵-pyridin-3-yl)-1-(3-sulfamoylnaphthalen-2-yl)-1H-pyrazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}acetamide
null
null
null
InChI=1S/C88H128N6O43S2.C5H5.Fe/c1-87(2)43-30-41(138(118,119)120)22-24-45(43)93(54(87)18-8-5-9-19-55-88(3,4)44-31-42(139(121,122)123)23-25-46(44)94(55)29-15-7-11-21-57(102)91-33-58(103)92-40-16-12-13-17-40)28-14-6-10-20-56(101)90-27-26-89-32-47-73-59(104)66(111)80(124-47)132-74-48(34-95)126-82(68(113)61(74)106)134-76-5...
ATWPAMJMTFGXIF-UHFFFAOYSA-M
[Fe++]123456789[CH]%10=[CH]1[CH-]2[CH]3=[CH]4%10.O=[S](=O)(C1=CC=C2C(=C1)C(C)(C)C(=CC=CC=CC1=[N-](CCCCCC(=O)NCCNCC3C4C(O)C(O)C(OC%10C(C(O)C(OC%10CO)OC%10C(O)C(C(OC%10CO)OC%10C(OC(C(O)C%10O)OC%10C(CO)OC(C(C%10O)O)OC%10C(OC(OC%11C(OC(C(O)C%11O)O4)CO)C(C%10O)O)CO)CO)O)O)O3)C3=CC=C(C=C3C1(C)C)[S]([O-])(=O)=O)N2CCCCCC(=O)NC...
C93H132FeN6O43S2
null
null
6'-{2-[6-(2-{5-[3,3-dimethyl-5-sulfonato-1-(5-{[2-({[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶.2²⁸,³¹]nonatetracontan-5-yl]methyl}amino)ethyl]carbamoyl}pentyl)-3H-...
null
null
null
InChI=1S/C26H21F2N5O3/c1-16-12-20(19-11-10-17-6-3-4-7-18(17)13-19)14-29-24(16)35-15-21-22(33-26(34)32(2)30-31-33)8-5-9-23(21)36-25(27)28/h3-14,25H,15H2,1-2H3
ATWRBNDASYDVNF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=N2)C2=CC3=C(C=CC=C3)C=C2)C(OC(F)F)=CC=C1
C26H21F2N5O3
null
null
1-[3-(difluoromethoxy)-2-({[3-methyl-5-(naphthalen-2-yl)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16N2O/c1-2-12-6-8-17-15(10-12)18(21)19-11-14-7-9-16(20(14)17)13-4-3-5-13/h1,6-10,13H,3-5,11H2,(H,19,21)
ATWRQQWEGOBNHR-UHFFFAOYSA-N
O=C1NCC2=CC=C(C3CCC3)N2C2=CC=C(C=C12)C#C
C18H16N2O
null
null
3-cyclobutyl-12-ethynyl-2,8-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-9-one
null
null
null
InChI=1S/C24H26N4O5S/c1-28-11-8-15(14-21(28)29)25-18-13-16(12-17-22(18)26-23(30)24(17)9-5-10-24)27-34(31,32)20-7-4-3-6-19(20)33-2/h3-4,6-7,12-14,25,27H,5,8-11H2,1-2H3,(H,26,30)
ATWRVAVNJRPEKM-UHFFFAOYSA-N
CN1CCC(=CC1=O)NC2=CC(=CC3=C2NC(=O)C34CCC4)NS(=O)(=O)C5=CC=CC=C5OC
C24H26N4O5S
CN1CCC(=CC1=O)NC2=CC(=CC3=C2NC(=O)C34CCC4)NS(=O)(=O)C5=CC=CC=C5OC
2-methoxy-N-[7-[(1-methyl-6-oxo-2,3-dihydropyridin-4-yl)amino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
2-methoxy-N-{7'-[(1-methyl-6-oxo-1,2,3,6-tetrahydropyridin-4-yl)amino]-2'-oxo-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-5'-yl}benzene-1-sulfonamide
null
null
null
InChI=1S/C42H36F3N3O15/c1-19-37(63-38(53)20-7-11-22(12-8-20)48(57)58)27(47-39(54)42(43,44)45)15-29(61-19)62-28-17-41(56,18-60-40(55)46-21-9-13-23(59-2)14-10-21)16-26-30(28)36(52)32-31(35(26)51)33(49)24-5-3-4-6-25(24)34(32)50/h3-14,19,27-29,37,51-52,56H,15-18H2,1-2H3,(H,46,55)(H,47,54)
ATWTYFLOHAVPEB-UHFFFAOYSA-N
COC1=CC=C(NC(=O)OCC2(O)CC(OC3CC(NC(=O)C(F)(F)F)C(OC(=O)C4=CC=C(C=C4)[N](=O)=O)C(C)O3)C3=C(C2)C(O)=C2C(=O)C4=CC=CC=C4C(=O)C2=C3O)C=C1
C42H36F3N3O15
COC1=CC=C(NC(=O)OCC2(O)CC(OC3CC(NC(=O)C(F)(F)F)C(OC(=O)C4=CC=C(C=C4)N(=O)=O)C(C)O3)C3=C(C2)C(O)=C2C(=O)C4=CC=CC=C4C(=O)C2=C3O)C=C1
null
2-methyl-4-(2,2,2-trifluoroacetamido)-6-{[3,5,12-trihydroxy-3-({[(4-methoxyphenyl)carbamoyl]oxy}methyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-3-yl 4-nitrobenzoate
null
null
null
InChI=1S/C34H14Cl2F12N2O4/c35-15-9-28(49-24-5-1-16(51-31(37,38)39)11-20(24)21-12-17(2-6-25(21)49)52-32(40,41)42)30(36)29(10-15)50-26-7-3-18(53-33(43,44)45)13-22(26)23-14-19(4-8-27(23)50)54-34(46,47)48/h1-14H
ATWUJOIRWSJYBA-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C2N(C3=CC=C(OC(F)(F)F)C=C3C2=C1)C1=CC(Cl)=CC(N2C3=CC=C(OC(F)(F)F)C=C3C3=CC(OC(F)(F)F)=CC=C23)=C1Cl
C34H14Cl2F12N2O4
null
null
9-{3-[3,6-bis(trifluoromethoxy)-9H-carbazol-9-yl]-2,5-dichlorophenyl}-3,6-bis(trifluoromethoxy)-9H-carbazole
null
null
null
InChI=1S/C22H23ClFNS2/c1-16-5-2-3-8-21(16)26-14-12-22(27-13-11-17-6-4-7-17)25-18-9-10-20(24)19(23)15-18/h2-3,5,8-10,12,14-15,17H,4,6-7,11,13H2,1H3/b14-12+,25-22?
ATWUPXPGDGFZBZ-OFEMCMAASA-N
CC1=C(S\C=C\C(SCCC2CCC2)=NC2=CC(Cl)=C(F)C=C2)C=CC=C1
C22H23ClFNS2
null
null
(2E)-N-(3-chloro-4-fluorophenyl)-1-[(2-cyclobutylethyl)sulfanyl]-3-[(2-methylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H17N7O/c1-25-11-20-10-17(25)13-6-7-21-16(9-13)19(27)23-15-5-3-4-14(8-15)18-24-22-12-26(18)2/h3-12H,1-2H3,(H,23,27)
ATWVMVICZNEPIS-UHFFFAOYSA-N
CN1C=NC=C1C1=CC=NC(=C1)C(=O)NC1=CC(=CC=C1)C1=NN=CN1C
C19H17N7O
CN1C=NC=C1C2=CC(=NC=C2)C(=O)NC3=CC=CC(=C3)C4=NN=CN4C
4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
4-(1-methyl-1H-imidazol-5-yl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
{"alternativeParents":["CHEMONTID:0003314","CHEMONTID:0001326","CHEMONTID:0004817","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004712","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"jp":3,"us":6,"wo":1}
null
InChI=1S/C33H22F2N4O/c34-28-17-10-18-29(35)30(28)33(40)32-31(23-11-4-1-5-12-23)36-39(37-32)27-21-19-26(20-22-27)38(24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-22H
ATWVWSVQVQUEMP-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C(=O)C1=NN(N=C1C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
C33H22F2N4O
null
null
4-[4-(2,6-difluorobenzoyl)-5-phenyl-2H-1,2,3-triazol-2-yl]-N,N-diphenylaniline
null
null
null
InChI=1S/C55H32N4O/c1-3-17-33(18-4-1)53-56-54(34-19-5-2-6-20-34)58-55(57-53)40-26-12-10-24-38(40)47-37-23-9-7-21-35(37)36-22-8-11-25-39(36)51(47)59-44-30-14-13-27-41(44)48-42-28-15-31-45-49(42)50-43(52(48)59)29-16-32-46(50)60-45/h1-32H
ATWXVQMBMFRJQW-UHFFFAOYSA-N
O1C2=CC=CC3=C4N(C5=CC=CC=C5C4=C4C=CC=C1C4=C23)C1=C2C=CC=CC2=C2C=CC=CC2=C1C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C55H32N4O
null
null
13-{10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl}-22-oxa-13-azahexacyclo[17.2.1.0⁵,²¹.0⁶,¹⁴.0⁷,¹².0¹⁵,²⁰]docosa-1,3,5,7,9,11,14,16,18,20-decaene
null
null
null
InChI=1S/C25H18N2O/c26-17-24(22-11-10-18-6-4-5-9-21(18)16-22)27-23-14-12-20(13-15-23)25(28)19-7-2-1-3-8-19/h1-16,24,27H
ATWYFUJZVZXVPU-UHFFFAOYSA-N
O=C(C1=CC=CC=C1)C1=CC=C(NC(C#N)C2=CC3=C(C=CC=C3)C=C2)C=C1
C25H18N2O
null
null
2-[(4-benzoylphenyl)amino]-2-(naphthalen-2-yl)acetonitrile
null
null
null
InChI=1S/C23H31F3N4O/c1-14-15(2)27-20-12-19(17-6-8-18(9-7-17)23(24,25)26)28-30(20)21(14)22(4)10-5-11-29(13-22)16(3)31/h12,17-18H,5-11,13H2,1-4H3/t17-,18-,22-/m1/s1
ATWYKUXYBMMNMD-JBYIUTFZSA-N
CC(=O)N1CCC[C@](C)(C1)C1=C(C)C(C)=NC2=CC(=NN12)[C@H]1CC[C@@H](CC1)C(F)(F)F
C23H31F3N4O
CC(=O)N1CCCC(C)(C1)C1=C(C)C(C)=NC2=CC(=NN12)C1CCC(CC1)C(F)(F)F
null
1-[(3R)-3-{5,6-dimethyl-2-[(1r,4r)-4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl}-3-methylpiperidin-1-yl]ethan-1-one
null
null
null
InChI=1S/C32H36F4N6O2.ClH/c1-3-5-19-10-23(37)28(33)26(27(19)32(34,35)36)25-11-24-22(16-43-25)29(41-14-20-6-7-21(15-41)38-20)40-30(39-24)44-17-31-8-4-9-42(31)13-18(2)12-31;/h10,20-21,25,38H,2,4,6-9,11-17,37H2,1H3;1H/t20?,21?,25-,31-;/m0./s1
ATWZQLUAJZUXRF-ABHZAFIASA-N
Cl.CC#CC1=CC(N)=C(F)C([C@@H]2CC3=NC(OC[C@@]45CCCN4CC(=C)C5)=NC(N4CC5CCC(C4)N5)=C3CO2)=C1C(F)(F)F
C32H37ClF4N6O2
null
null
3-[(7S)-2-{[(7aS)-2-methylidene-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-4-{3,8-diazabicyclo[3.2.1]octan-3-yl}-5H,7H,8H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-(prop-1-yn-1-yl)-4-(trifluoromethyl)aniline hydrochloride
null
null
null
InChI=1S/C12H15NO/c1-9-4-6-12(7-5-9)8-10(2)13-11(3)14/h4-8H,1-3H3,(H,13,14)/b10-8-
ATXIOJRUUNWKPP-NTMALXAHSA-N
CC(=O)N\C(C)=C/C1=CC=C(C)C=C1
C12H15NO
CC(=O)NC(C)=CC1=CC=C(C)C=C1
null
N-[(1Z)-1-(4-methylphenyl)prop-1-en-2-yl]acetamide
null
null
null
InChI=1S/C25H31F2N7O4S/c1-15-10-20(31-23(28-15)34-12-17(35)13-34)30-22(36)18-2-3-19(32-39(37,38)14-16-11-25(16,26)27)29-21(18)33-8-6-24(4-5-24)7-9-33/h2-3,10,16-17,35H,4-9,11-14H2,1H3,(H,29,32)(H,28,30,31,36)
ATXOSPKYOYTVTL-UHFFFAOYSA-N
CC1=CC(NC(=O)C2=C(N=C(N[S](=O)(=O)CC3CC3(F)F)C=C2)N2CCC3(CC3)CC2)=NC(=N1)N1CC(O)C1
C25H31F2N7O4S
null
null
2-{6-azaspiro[2.5]octan-6-yl}-6-[(2,2-difluorocyclopropyl)methanesulfonamido]-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]pyridine-3-carboxamide
null
null
null
InChI=1S/C23H19ClN4O4/c1-3-27-22(30)16(13-26-27)20(29)15-12-25-21(14-8-4-7-11-19(14)32-2)28(23(15)31)18-10-6-5-9-17(18)24/h4-13,30H,3H2,1-2H3
ATXQHRFOKVWFBA-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=CN=C(N(C2=O)C2=C(Cl)C=CC=C2)C2=C(OC)C=CC=C2)=C1O
C23H19ClN4O4
null
null
3-(2-chlorophenyl)-5-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-2-(2-methoxyphenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C9H15N3O/c1-7-5-6-12(11-7)8(13)10-9(2,3)4/h5-6H,1-4H3,(H,10,13)
ATXSAJDXEBGKRD-UHFFFAOYSA-N
CC1=NN(C=C1)C(=O)NC(C)(C)C
C9H15N3O
CC1=NN(C=C1)C(=O)NC(C)(C)C
N-tert-butyl-3-methylpyrazole-1-carboxamide
N-tert-butyl-3-methyl-1H-pyrazole-1-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Heteroaromatic compound","Pyrazole","Azacycle","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon deriva...
{"jp":2,"us":2}
null
InChI=1S/C13H16N4/c1-2-9-3-4-11(10-5-6-14-12(9)10)17-13-15-7-8-16-13/h3-6,14H,2,7-8H2,1H3,(H2,15,16,17)
ATXSLCCFULAGJH-UHFFFAOYSA-N
CCC1=C2NC=CC2=C(NC2=NCCN2)C=C1
C13H16N4
null
null
N-(4,5-dihydro-1H-imidazol-2-yl)-7-ethyl-1H-indol-4-amine
null
null
null
InChI=1S/C22H20O4/c1-24-19-11-17-18-12-20(23)25-22(18,13-14-7-3-2-4-8-14)26-21(17)16-10-6-5-9-15(16)19/h2-11,18,20,23H,12-13H2,1H3/t18-,20-,22+/m0/s1
ATXVSXNKHKYONK-RCZSKKKRSA-N
[H][C@@]12C[C@@H](O)O[C@]1(CC1=CC=CC=C1)OC1=C3C=CC=CC3=C(OC)C=C21
C22H20O4
null
null
(11S,13S,15S)-15-benzyl-8-methoxy-14,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,5,7,9-pentaen-13-ol
null
null
null
InChI=1S/C25H31N5O2.C2HF3O2/c1-30(2)24-21-10-6-7-11-22(21)28-25(29-24)27-20-14-12-19(13-15-20)26-23(31)17-32-16-18-8-4-3-5-9-18;3-2(4,5)1(6)7/h3-11,19-20H,12-17H2,1-2H3,(H,26,31)(H,27,28,29);(H,6,7)/t19-,20+;
ATXWQGLZIIYCQV-AMDBCLDASA-N
OC(=O)C(F)(F)F.CN(C)C1=NC(N[C@@H]2CC[C@@H](CC2)NC(=O)COCC2=CC=CC=C2)=NC2=C1C=CC=C2
C27H32F3N5O4
null
null
2-(benzyloxy)-N-[(1s,4s)-4-{[4-(dimethylamino)quinazolin-2-yl]amino}cyclohexyl]acetamide; trifluoroacetic acid
null
null
null
InChI=1S/C17H12Br2N2O2/c1-11-16(23-17(22)12-5-3-2-4-6-12)10-20-21(11)15-8-7-13(18)9-14(15)19/h2-10H,1H3
ATXXZINKSMJGMC-UHFFFAOYSA-N
CC1=C(OC(=O)C2=CC=CC=C2)C=NN1C1=C(Br)C=C(Br)C=C1
C17H12Br2N2O2
null
null
1-(2,4-dibromophenyl)-5-methyl-1H-pyrazol-4-yl benzoate
null
null
null
InChI=1S/C15H20OS/c1-2-12-6-8-13(9-7-12)11-17-15-5-3-4-14(16)10-15/h6-9,15H,2-5,10-11H2,1H3
ATXYSWWTQLBVHH-UHFFFAOYSA-N
CCC1=CC=C(CSC2CCCC(=O)C2)C=C1
C15H20OS
null
null
3-{[(4-ethylphenyl)methyl]sulfanyl}cyclohexan-1-one
null
null
null
InChI=1S/C25H25ClF5N7O4S/c1-14-12-18(22(27)28)34-38(14)13-20(39)37-10-7-15(8-11-37)23-32-9-6-19(33-23)36(2)24(40)16-4-3-5-17(26)21(16)35-43(41,42)25(29,30)31/h3-6,9,12,15,22,35H,7-8,10-11,13H2,1-2H3
ATYAJNPGCJGSAO-UHFFFAOYSA-N
CN(C(=O)C1=C(N[S](=O)(=O)C(F)(F)F)C(Cl)=CC=C1)C1=NC(=NC=C1)C1CCN(CC1)C(=O)CN1N=C(C=C1C)C(F)F
C25H25ClF5N7O4S
null
null
3-chloro-N-[2-(1-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)pyrimidin-4-yl]-N-methyl-2-(trifluoromethanesulfonamido)benzamide
null
null
null
InChI=1S/C22H23N5O5S/c1-5-32-19-11-6-8-14(23-19)21-24-15-12-13-18(26-33(4,28)29)25-22(15)27(21)20-16(30-2)9-7-10-17(20)31-3/h6-13H,5H2,1-4H3,(H,25,26)
ATYBDDDABGGLLU-UHFFFAOYSA-N
CCOC1=CC=CC(=N1)C2=NC3=C(N2C4=C(C=CC=C4OC)OC)N=C(C=C3)NS(=O)(=O)C
C22H23N5O5S
CCOC1=CC=CC(=N1)C2=NC3=C(N2C4=C(C=CC=C4OC)OC)N=C(C=C3)NS(=O)(=O)C
N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxypyridin-2-yl)imidazo[4,5-b]pyridin-5-yl]methanesulfonamide
N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxypyridin-2-yl)-3H-imidazo[4,5-b]pyridin-5-yl]methanesulfonamide
null
null
null
InChI=1S/C18H17Cl2F3N6O2/c1-9(25-17(30)11-8-28(3)27-10(11)2)6-13-12(19)7-14(16(20)26-13)29-15(4-5-24-29)31-18(21,22)23/h4-5,7-9H,6H2,1-3H3,(H,25,30)
ATYFOHHUIWBIRY-UHFFFAOYSA-N
CC(CC1=NC(Cl)=C(C=C1Cl)N1N=CC=C1OC(F)(F)F)NC(=O)C1=CN(C)N=C1C
C18H17Cl2F3N6O2
null
null
N-(1-{3,6-dichloro-5-[5-(trifluoromethoxy)-1H-pyrazol-1-yl]pyridin-2-yl}propan-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C33H45F2N3O4/c1-22-7-4-8-25(17-22)30-28(18-27(34)19-29(30)35)33(41,14-6-15-37-32(40)42-3)26-9-5-16-38(21-26)31(39)24-12-10-23(11-13-24)20-36-2/h4,7-8,17-19,23-24,26,36,41H,5-6,9-16,20-21H2,1-3H3,(H,37,40)/t23-,24-,26-,33+/m1/s1
ATYGSYKWGKEJPG-UCCUWSLYSA-N
[H][C@]1(CCCN(C1)C(=O)[C@H]1CC[C@H](CNC)CC1)[C@@](O)(CCCNC(=O)OC)C1=C(C(F)=CC(F)=C1)C1=CC(C)=CC=C1
C33H45F2N3O4
null
null
methyl N-[(4S)-4-{4,6-difluoro-3'-methyl-[1,1'-biphenyl]-2-yl}-4-hydroxy-4-[(3R)-1-[(1r,4r)-4-[(methylamino)methyl]cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate
null
{"wo":1,"us":1}
null
InChI=1S/C8H10N2O3/c1-6(11)9-3-2-8(12)10(9)4-7-5-13-7/h2-3,7H,4-5H2,1H3/t7-/m0/s1
ATYIGYYFWHRTIU-ZETCQYMHSA-N
CC(=O)N1C=CC(=O)N1C[C@H]2CO2
C8H10N2O3
CC(=O)N1C=CC(=O)N1CC2CO2
1-acetyl-2-[[(2S)-oxiran-2-yl]methyl]pyrazol-3-one
1-acetyl-2-{[(2S)-oxiran-2-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C9H24OSi2/c1-6-7-8-10-11(2)9-12(3,4)5/h11H,6-9H2,1-5H3
ATYMADVNSSVLSQ-UHFFFAOYSA-N
CCCCO[SiH](C)C[Si](C)(C)C
C9H24OSi2
CCCCO[SiH](C)C[Si](C)(C)C
[butoxy(methyl)silyl]methyl-trimethylsilane
butoxy(methyl)[(trimethylsilyl)methyl]silane
{"alternativeParents":["CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0004150","CHEMONTID:0003195"],"directParent":"CHEMONTID:0003200","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003194","substituents":["Silyl eth...
null
null
InChI=1S/C17H17NSi/c1-18-14-8-13-17(18)19(15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-14,19H,1H3
ATYRRJYMOBSECR-UHFFFAOYSA-N
CN1C=CC=C1[SiH](C1=CC=CC=C1)C1=CC=CC=C1
C17H17NSi
null
null
2-(diphenylsilyl)-1-methyl-1H-pyrrole
null
null
null
InChI=1S/C92H141N37O24/c1-48(2)30-63(79(142)111-42-71(132)119-65(33-53-37-102-45-113-53)84(147)117-50(4)76(139)120-58(16-8-9-25-93)81(144)122-59(18-11-27-106-91(97)98)80(143)116-49(3)75(138)109-41-70(131)118-62(89(152)153)19-12-28-107-92(99)100)125-86(149)66(34-54-38-103-46-114-54)128-87(150)67(35-55-39-104-47-115-55)1...
ATYUJUCTHNKTKJ-QNDBQYHPSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)NCC(=O...
C92H141N37O24
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-[({[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-3-meth...
null
null
null
InChI=1S/C22H22F3N3O5S2/c1-15(29)26-12-3-13-28-20(16-4-6-18(7-5-16)33-22(23,24)25)14-34-21(28)27-35(30,31)19-10-8-17(32-2)9-11-19/h4-11,14H,3,12-13H2,1-2H3,(H,26,29)
ATYYYYJXWQWXDE-UHFFFAOYSA-N
CC(=O)NCCCN1C(=CSC1=NS(=O)(=O)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC(F)(F)F
C22H22F3N3O5S2
CC(=O)NCCCN1C(=CSC1=NS(=O)(=O)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC(F)(F)F
N-[3-[2-(4-methoxyphenyl)sulfonylimino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide
N-(3-{2-[(4-methoxybenzenesulfonyl)imino]-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3-thiazol-3-yl}propyl)acetamide
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003922","CHEMONTID:0000095","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0000270","CHEMONTID:0004160","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C9H6BrFN2O/c1-14-9-2-5-6(10)4-12-13-8(5)3-7(9)11/h2-4H,1H3
ATZAVULVPOCYJQ-UHFFFAOYSA-N
COC1=CC2=C(C=C1F)N=NC=C2Br
C9H6BrFN2O
COC1=C(C=C2C(=C1)C(=CN=N2)Br)F
4-bromo-7-fluoro-6-methoxycinnoline
4-bromo-7-fluoro-6-methoxycinnoline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000074","CHEMONTID:0001031","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents":["Cinnoline","Anisole","Phenol ether",...
{"jp":1,"wo":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C17H15Cl3N2O4S/c1-8-16(26-27(3,24)25)15(17(23)22(2)21-8)14-11-6-9(18)7-13(20)10(11)4-5-12(14)19/h6-7H,4-5H2,1-3H3
ATZBMYAHTWYEIV-UHFFFAOYSA-N
CN1N=C(C)C(O[S](C)(=O)=O)=C(C1=O)C1=C(Cl)CCC2=C(Cl)C=C(Cl)C=C12
C17H15Cl3N2O4S
null
null
1,3-dimethyl-6-oxo-5-(2,5,7-trichloro-3,4-dihydronaphthalen-1-yl)-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C33H59N11O11/c1-15(2)13-21(28(50)40-18(5)32(54)55)42-25(47)16(3)38-27(49)20(9-7-11-37-33(35)36)41-29(51)23-10-8-12-44(23)31(53)22(14-45)43-26(48)17(4)39-30(52)24(34)19(6)46/h15-24,45-46H,7-14,34H2,1-6H3,(H,38,49)(H,39,52)(H,40,50)(H,41,51)(H,42,47)(H,43,48)(H,54,55)(H4,35,36,37)/t16-,17-,18-,19+,20-,21-,22-,23...
ATZBURGXMYQDRB-KRJRABHFSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
C33H59N11O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]propanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]propanamido]-4-methylpentanamido]propanoic acid
null
null
null
InChI=1S/C23H22F4N6OS/c1-5-14-11-18(13(2)10-16(14)20-19(23(25,26)27)21(24)31(3)28-20)35-12-15-8-6-7-9-17(15)33-22(34)32(4)29-30-33/h6-11H,5,12H2,1-4H3
ATZCHJLHCXSBJX-UHFFFAOYSA-N
CCC1=C(C=C(C)C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)=C1)C1=NN(C)C(F)=C1C(F)(F)F
C23H22F4N6OS
null
null
1-{2-[({5-ethyl-4-[5-fluoro-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylphenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H19F9N8O3S/c1-4-42-15(12-8-31-37(10-19(22,23)24)16(12)41-21(28,29)30)32-33-17(20(25,26)27)40-9-13-11(2)6-5-7-14(13)38-18(39)36(3)34-35-38/h5-8H,4,9-10H2,1-3H3
ATZCWMUTACSSAN-UHFFFAOYSA-N
CCSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F)C1=C(OC(F)(F)F)N(CC(F)(F)F)N=C1
C21H19F9N8O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(ethylsulfanyl)[1-(2,2,2-trifluoroethyl)-5-(trifluoromethoxy)-1H-pyrazol-4-yl]methylidene]-2,2,2-trifluoroethanehydrazonate
null
null
null
InChI=1S/C26H28F7NO3/c1-15(17-12-18(25(28,29)30)14-19(13-17)26(31,32)33)37-22-10-9-21(34(2)11-3-4-23(35)36)24(22)16-5-7-20(27)8-6-16/h5-8,12-15,21-22,24H,3-4,9-11H2,1-2H3,(H,35,36)/t15-,21-,22+,24+/m1/s1
ATZKPHZZYVLCLQ-LMIIYESCSA-N
C[C@@H](O[C@H]1CC[C@H]([C@@H]1C1=CC=C(F)C=C1)N(C)CCCC(O)=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C26H28F7NO3
CC(OC1CCC(C1C1=CC=C(F)C=C1)N(C)CCCC(O)=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
4-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]butanoic acid
4-{[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl](methyl)amino}butanoic acid
null
null
null
InChI=1S/C11H10O3/c1-11(2)10(13)8-5-7(6-12)3-4-9(8)14-11/h3-6H,1-2H3
ATZKZPBRPJJOLV-UHFFFAOYSA-N
CC1(C)OC2=CC=C(C=O)C=C2C1=O
C11H10O3
CC1(C(=O)C2=C(O1)C=CC(=C2)C=O)C
2,2-dimethyl-3-oxo-1-benzofuran-5-carbaldehyde
2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-5-carbaldehyde
null
{"jp":1}
null
InChI=1S/C26H33FINS2/c1-5-7-9-20(4)25(8-6-2)31-26(29-22-13-10-19(3)24(27)18-22)16-17-30-23-14-11-21(28)12-15-23/h10-18,20,25H,5-9H2,1-4H3/b17-16+,29-26?
ATZMBWUJDYHQKU-BZIJKVNRSA-N
CCCCC(C)C(CCC)SC(\C=C\SC1=CC=C(I)C=C1)=NC1=CC(F)=C(C)C=C1
C26H33FINS2
null
null
(2E)-N-(3-fluoro-4-methylphenyl)-3-[(4-iodophenyl)sulfanyl]-1-[(5-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H15NO5S/c21-15-10-26-11-19(15,18(24)25-12-6-2-1-3-7-12)20-16(22)13-8-4-5-9-14(13)17(20)23/h1-9,15,21H,10-11H2/t15-,19-/m0/s1
ATZOCHUDSUNKMT-KXBFYZLASA-N
O[C@H]1CSC[C@@]1(N1C(=O)C2=CC=CC=C2C1=O)C(=O)OC1=CC=CC=C1
C19H15NO5S
null
null
phenyl (3S,4R)-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-hydroxythiolane-3-carboxylate
null
null
null
InChI=1S/C11H15ClO3/c1-14-10-4-3-5-11(15-2)9(10)6-8(13)7-12/h3-5,8,13H,6-7H2,1-2H3
ATZOYYSCUGYXTH-UHFFFAOYSA-N
COC1=CC=CC(OC)=C1CC(O)CCl
C11H15ClO3
null
null
1-chloro-3-(2,6-dimethoxyphenyl)propan-2-ol
null
null
null
InChI=1S/C18H17ClN2O3S/c1-3-13-12-14(8-9-17(13)24-2)16-10-11-20-21(16)25(22,23)18-7-5-4-6-15(18)19/h4-12H,3H2,1-2H3
ATZPYPWXBLUREG-UHFFFAOYSA-N
CCC1=C(OC)C=CC(=C1)C1=CC=NN1[S](=O)(=O)C1=C(Cl)C=CC=C1
C18H17ClN2O3S
null
null
1-(2-chlorobenzenesulfonyl)-5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole
null
null
null
InChI=1S/C18H15Cl2FN2O3/c1-25-17(24)7-12(10-3-4-14(19)15(20)5-10)13(8-22)11-6-16(21)18(26-2)23-9-11/h3-6,9,12-13H,7H2,1-2H3/t12-,13-/m1/s1
ATZWPMYHBJKKIJ-CHWSQXEVSA-N
COC(=O)C[C@@H]([C@H](C#N)C1=CN=C(OC)C(F)=C1)C1=CC(Cl)=C(Cl)C=C1
C18H15Cl2FN2O3
null
null
methyl (3S,4S)-4-cyano-3-(3,4-dichlorophenyl)-4-(5-fluoro-6-methoxypyridin-3-yl)butanoate
null
null
null
InChI=1S/C24H21BrN2O6/c1-11-5-13(25)7-16(32-4)17(11)18-21(28)19-20(22(18)29)24(3)15(8-23(19,2)33-24)12-6-14(27(30)31)10-26-9-12/h5-10,19-20,29H,1-4H3
AUAGVAPZPBAXIW-UHFFFAOYSA-N
COC1=C(C2=C(O)C3C(C2=O)C2(C)OC3(C)C(=C2)C2=CN=CC(=C2)[N](=O)=O)C(C)=CC(Br)=C1
C24H21BrN2O6
COC1=C(C2=C(O)C3C(C2=O)C2(C)OC3(C)C(=C2)C2=CN=CC(=C2)N(=O)=O)C(C)=CC(Br)=C1
null
4-(4-bromo-2-methoxy-6-methylphenyl)-5-hydroxy-1,7-dimethyl-8-(5-nitropyridin-3-yl)-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C32H24ClF3N6O3/c1-32(22-8-7-19(33)15-25(22)36)44-28-5-3-4-20(30(28)45-32)21-16-23(34)18(12-24(21)35)14-29-37-26-9-6-17(31-38-40-41-39-31)13-27(26)42(29)10-11-43-2/h3-9,12-13,15-16H,10-11,14H2,1-2H3,(H,38,39,40,41)
AUAKGNXKRMJJEL-UHFFFAOYSA-N
CC1(OC2=CC=CC(=C2O1)C3=C(C=C(C(=C3)F)CC4=NC5=C(N4CCOC)C=C(C=C5)C6=NNN=N6)F)C7=C(C=C(C=C7)Cl)F
C32H24ClF3N6O3
CC1(OC2=CC=CC(=C2O1)C3=C(C=C(C(=C3)F)CC4=NC5=C(N4CCOC)C=C(C=C5)C6=NNN=N6)F)C7=C(C=C(C=C7)Cl)F
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-1-(2-methoxyethyl)-6-(2H-tetrazol-5-yl)benzimidazole
2-({4-[2-(4-chloro-2-fluorophenyl)-2-methyl-2H-1,3-benzodioxol-4-yl]-2,5-difluorophenyl}methyl)-1-(2-methoxyethyl)-6-(1H-1,2,3,4-tetrazol-5-yl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C11H16N4O3/c1-6(2)14-10(17)12-9(13-11(14)18)15(7(3)16)8-4-5-8/h6,8H,4-5H2,1-3H3,(H,12,13,17,18)
AUAKINBVBKPDRJ-UHFFFAOYSA-N
CC(C)N1C(=O)NC(=NC1=O)N(C1CC1)C(C)=O
C11H16N4O3
null
null
N-cyclopropyl-N-[4,6-dioxo-5-(propan-2-yl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]acetamide
null
null
null
InChI=1S/C10H8N2.C9H11.Cl.Pd/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7-5-4-6-8(2)9(7)3;;/h1-8H;4-5H,1-3H3;;/q;2*-1;+2
AUALUJYKOKVQNU-UHFFFAOYSA-N
CC1=CC=[C-](C(C)=C1C)[Pd++]1([Cl-])[N]2=CC=CC=C2C2=CC=CC=[N]12
C19H19ClN2Pd
null
null
null
null
null
null
InChI=1S/C13H16ClNO2/c1-8(2)15-6-10-7-16-12-4-3-9(14)5-11(12)13(15)17-10/h3-5,8,10,13H,6-7H2,1-2H3
AUAMHXXYQOWQFU-UHFFFAOYSA-N
CC(C)N1CC2COC3=CC=C(Cl)C=C3C1O2
C13H16ClNO2
CC(C)N1CC2COC3=CC=C(Cl)C=C3C1O2
null
4-chloro-12-(propan-2-yl)-8,13-dioxa-12-azatricyclo[8.2.1.0²,⁷]trideca-2,4,6-triene
null
null
null
InChI=1S/C25H26F2N4O3S/c1-15-6-7-16(2)21(10-15)28-25(32)30-9-8-17(12-33-30)24-29-22(14-35-24)31-11-18(13-34-31)23-19(26)4-3-5-20(23)27/h3-7,10,14,17-18H,8-9,11-13H2,1-2H3,(H,28,32)
AUARUKVYANVVLP-UHFFFAOYSA-N
CC1=CC(NC(=O)N2CCC(CO2)C2=NC(=CS2)N2CC(CO2)C2=C(F)C=CC=C2F)=C(C)C=C1
C25H26F2N4O3S
CC1=CC(NC(=O)N2CCC(CO2)C2=NC(=CS2)N2CC(CO2)C2=C(F)C=CC=C2F)=C(C)C=C1
null
5-{4-[4-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]-1,3-thiazol-2-yl}-N-(2,5-dimethylphenyl)-1,2-oxazinane-2-carboxamide
null
null
null
InChI=1S/C14H20N2O2.CH2O2/c1-11(17)16-14(7-9-15-10-8-14)12-3-5-13(18-2)6-4-12;2-1-3/h3-6,15H,7-10H2,1-2H3,(H,16,17);1H,(H,2,3)
AUAUQNCZBXVCKW-UHFFFAOYSA-N
OC=O.COC1=CC=C(C=C1)C1(CCNCC1)NC(C)=O
C15H22N2O4
CC(=O)NC1(CCNCC1)C2=CC=C(C=C2)OC.C(=O)O
formic acid;N-[4-(4-methoxyphenyl)piperidin-4-yl]acetamide
N-[4-(4-methoxyphenyl)piperidin-4-yl]acetamide; formic acid
null
{"us":2}
null
InChI=1S/C25H16ClF4N7O/c1-36-12-17(22(34-36)25(28,29)30)24(38)32-19-8-7-15(27)11-16(19)18-9-10-21(23(26)31-18)37-13-20(33-35-37)14-5-3-2-4-6-14/h2-13H,1H3,(H,32,38)
AUAWEOGDLIXKTM-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC=C(N3C=C(N=N3)C3=CC=CC=C3)C(Cl)=N2)C(=N1)C(F)(F)F
C25H16ClF4N7O
null
null
N-{2-[6-chloro-5-(4-phenyl-1H-1,2,3-triazol-1-yl)pyridin-2-yl]-4-fluorophenyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C17H22ClN5O3S2/c1-11-10-28(25,26)16(21-22(11)4)17(2,3)23-9-13(27(5)24)15(20-23)14-12(18)7-6-8-19-14/h6-9,11H,10H2,1-5H3
AUAZLOSOPLMXHV-UHFFFAOYSA-N
CC1C[S](=O)(=O)C(=NN1C)C(C)(C)N1C=C(C(=N1)C1=C(Cl)C=CC=N1)[S](C)=O
C17H22ClN5O3S2
CC1CS(=O)(=O)C(=NN1C)C(C)(C)N1C=C(C(=N1)C1=C(Cl)C=CC=N1)S(C)=O
null
2-{2-[3-(3-chloropyridin-2-yl)-4-methanesulfinyl-1H-pyrazol-1-yl]propan-2-yl}-4,5-dimethyl-5,6-dihydro-4H-1λ⁶,3,4-thiadiazine-1,1-dione
null
null
null
InChI=1S/C16H18ClN5O/c1-11-4-3-5-18-14(11)15-13(17)10-19-16(20-15)22-8-6-21(7-9-22)12(2)23/h3-5,10H,6-9H2,1-2H3
AUBAJHCPAARUOG-UHFFFAOYSA-N
CC1=C(N=CC=C1)C2=NC(=NC=C2Cl)N3CCN(CC3)C(=O)C
C16H18ClN5O
CC1=C(N=CC=C1)C2=NC(=NC=C2Cl)N3CCN(CC3)C(=O)C
1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
1-{4-[5-chloro-4-(3-methylpyridin-2-yl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0004152","CHEMONTID:0001893","CHEMONTID:0001262","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"jp":2,"wo":1,"ep":2,"ca":2,"us":2}
null
InChI=1S/C25H27FO6/c1-5-30-10-14-9-17-18-19(25(14)31-17)22(28)20(21(18)27)24-12(3)11(2)23(32-24)13-6-7-16(29-4)15(26)8-13/h6-8,14,17-19,25,28H,5,9-10H2,1-4H3
AUBAUQRHPZFRLW-UHFFFAOYSA-N
CCOCC1CC2OC1C1C2C(=O)C(=C1O)C1=C(C)C(C)=C(O1)C1=CC(F)=C(OC)C=C1
C25H27FO6
CCOCC1CC2OC1C1C2C(=O)C(=C1O)C1=C(C)C(C)=C(O1)C1=CC(F)=C(OC)C=C1
null
8-(ethoxymethyl)-4-[5-(3-fluoro-4-methoxyphenyl)-3,4-dimethylfuran-2-yl]-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C25H25F3N4O3.ClH/c1-14-11-30(13-29-14)21-6-7-22-24(34)32(15(2)12-31(22)23(21)33)16(3)17-8-18(25(26,27)28)10-20(9-17)35-19-4-5-19;/h6-11,13,15-16,19H,4-5,12H2,1-3H3;1H/t15-,16+;/m1./s1
AUBBNHXECPKMTD-RCPFAERMSA-N
Cl.C[C@H](N1[C@H](C)CN2C(=O)C(=CC=C2C1=O)N1C=NC(C)=C1)C1=CC(=CC(OC2CC2)=C1)C(F)(F)F
C25H26ClF3N4O3
null
null
(3R)-2-[(1S)-1-[3-cyclopropoxy-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-7-(4-methyl-1H-imidazol-1-yl)-1H,2H,3H,4H,6H-pyrido[1,2-a]pyrazine-1,6-dione hydrochloride
null
null
null
InChI=1S/C21H23FN4O4/c1-29-18-6-13-15(7-19(18)30-2)24-21(14-5-12(22)3-4-17(14)28)26-20(13)25-16-9-23-8-11(16)10-27/h3-7,11,16,23,27-28H,8-10H2,1-2H3,(H,24,25,26)/t11-,16+/m0/s1
AUBFUJKOXVNDOA-MEDUHNTESA-N
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=C(C=CC(=C3)F)O)N[C@@H]4CNC[C@H]4CO)OC
C21H23FN4O4
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=C(C=CC(=C3)F)O)NC4CNCC4CO)OC
4-fluoro-2-[4-[[(3S,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]amino]-6,7-dimethoxyquinazolin-2-yl]phenol
4-fluoro-2-(4-{[(3S,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]amino}-6,7-dimethoxyquinazolin-2-yl)phenol
{"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0002775","CHEMONTID:0004646","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001852","CHEMONTID:0000218","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000151...
null
null
InChI=1S/C21H26N8O3/c1-5-31-20(25-24-19(15-9-10-15)17-11-22-14(3)23-17)32-12-16-13(2)7-6-8-18(16)29-21(30)28(4)26-27-29/h6-8,11,15H,5,9-10,12H2,1-4H3,(H,22,23)
AUBFYNSBMLZXPL-UHFFFAOYSA-N
CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1CC1)C1=CN=C(C)N1
C21H26N8O3
null
null
1-{2-[({2-[cyclopropyl(2-methyl-1H-imidazol-5-yl)methylidene]hydrazin-1-ylidene}(ethoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H24FNO6S/c1-16-12-17(14-18(13-16)19-8-5-6-9-20(19)24(28)32-3)15-34(30,31)27(2)22-11-7-10-21(26)23(22)25(29)33-4/h5-14H,15H2,1-4H3
AUBNKISSTDLQFD-UHFFFAOYSA-N
COC(=O)C1=C(C=CC=C1)C1=CC(C[S](=O)(=O)N(C)C2=C(C(=O)OC)C(F)=CC=C2)=CC(C)=C1
C25H24FNO6S
null
null
methyl 3'-({[3-fluoro-2-(methoxycarbonyl)phenyl](methyl)sulfamoyl}methyl)-5'-methyl-[1,1'-biphenyl]-2-carboxylate
null
null
null
InChI=1S/C19H15N3O3/c1-11-8-9-15-14(10-11)16-17(22(15)20-12(2)23)19(25)21(18(16)24)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,23)
AUBQNYVGAHFWTA-UHFFFAOYSA-N
CC(=O)NN1C2=CC=C(C)C=C2C2=C1C(=O)N(C2=O)C1=CC=CC=C1
C19H15N3O3
null
null
N-{7-methyl-1,3-dioxo-2-phenyl-1H,2H,3H,4H-pyrrolo[3,4-b]indol-4-yl}acetamide
null
null
null
InChI=1S/C26H32ClF2NS2/c1-4-5-6-8-19(2)20(3)32-26(30-24-10-7-9-23(27)16-24)13-14-31-25-15-21(17-28)11-12-22(25)18-29/h7,9-16,19-20H,4-6,8,17-18H2,1-3H3/b14-13+,30-26?
AUBSLFJUKUNMLH-NMAZDXSJSA-N
CCCCCC(C)C(C)SC(\C=C\SC1=C(CF)C=CC(CF)=C1)=NC1=CC(Cl)=CC=C1
C26H32ClF2NS2
null
null
(2E)-3-{[2,5-bis(fluoromethyl)phenyl]sulfanyl}-N-(3-chlorophenyl)-1-[(3-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H24Cl2N4/c1-14-2-5-19-20(10-14)26-21(25-19)24-12-15-6-8-27(9-7-15)13-16-3-4-17(22)18(23)11-16/h2-5,10-11,15H,6-9,12-13H2,1H3,(H2,24,25,26)
AUBXJHFWFJUNGI-UHFFFAOYSA-N
CC1=CC=C2N=C(NCC3CCN(CC4=CC(Cl)=C(Cl)C=C4)CC3)NC2=C1
C21H24Cl2N4
null
null
N-({1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-1H-1,3-benzodiazol-2-amine
null
null
null
InChI=1S/C51H31N/c52-32-50-39(25-11-26-40(50)34-15-10-17-36(30-34)49-31-37-13-1-2-18-38(37)42-19-3-6-23-46(42)49)33-14-9-16-35(29-33)41-27-12-28-48-45-21-5-4-20-43(45)44-22-7-8-24-47(44)51(41)48/h1-31H
AUBZDIRRJINSKK-UHFFFAOYSA-N
N#CC1=C(C=CC=C1C1=CC(=CC=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1)C1=CC=CC(=C1)C1=CC=CC2=C3C=CC=CC3=C3C=CC=CC3=C12
C51H31N
null
null
3-[3-(phenanthren-9-yl)phenyl]-3'-(triphenylen-1-yl)-[1,1'-biphenyl]-2-carbonitrile
null
null
null
InChI=1S/C12H11ClN4O/c1-7-15-9-5-10(13)17-12(11(9)16-7)14-6-8-3-2-4-18-8/h2-5H,6H2,1H3,(H,14,17)(H,15,16)
AUCBLXGFEFQMKD-UHFFFAOYSA-N
CC1=NC2=C(N=C(C=C2N1)Cl)NCC3=CC=CO3
C12H11ClN4O
CC1=NC2=C(N=C(C=C2N1)Cl)NCC3=CC=CO3
6-chloro-N-(furan-2-ylmethyl)-2-methyl-1H-imidazo[4,5-c]pyridin-4-amine
6-chloro-N-[(furan-2-yl)methyl]-2-methyl-1H-imidazo[4,5-c]pyridin-4-amine
null
null
null
InChI=1S/C36H24S3/c1-2-26-4-3-25(1)19-31-13-14-33(37-31)21-27-5-7-29(8-6-27)23-35-17-18-36(39-35)24-30-11-9-28(10-12-30)22-34-16-15-32(20-26)38-34/h1-24H
AUCCGLWRILZBCU-UHFFFAOYSA-N
S1C2=CC=C1C=C1C=CC(C=C1)=CC1=CC=C(S1)C=C1C=CC(C=C1)=CC1=CC=C(S1)C=C1C=CC(C=C1)=C2
C36H24S3
null
null
33,36,39-trithiaheptacyclo[26.2.2.2⁸,¹¹.2¹⁸,²¹.1³,⁶.1¹³,¹⁶.1²³,²⁶]nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,34,37-octadecaene
null
null
null
InChI=1S/C59H52N2/c1-39-17-15-23-43(33-39)60(41-19-9-7-10-20-41)45-27-29-48-49-30-28-46(61(42-21-11-8-12-22-42)44-24-16-18-40(2)34-44)36-53(49)59(52(48)35-45)51-26-14-13-25-47(51)50-37-55-56(38-54(50)59)58(5,6)32-31-57(55,3)4/h7-30,33-38H,31-32H2,1-6H3
AUCDKCVRKOIZLA-UHFFFAOYSA-N
CC1=CC=CC(=C1)N(C1=CC=CC=C1)C1=CC=C2C3=CC=C(C=C3C3(C4=CC=CC=C4C4=CC5=C(C=C34)C(C)(C)CCC5(C)C)C2=C1)N(C1=CC=CC=C1)C1=CC(C)=CC=C1
C59H52N2
null
null
6,6,9,9-tetramethyl-N2',N7'-bis(3-methylphenyl)-N2',N7'-diphenyl-6,7,8,9-tetrahydrospiro[cyclohexa[b]fluorene-11,9'-fluorene]-2',7'-diamine
null
null
null
InChI=1S/C14H9Br2ClN2O3/c1-5-3-6-8(13(16)22-11(6)7(17)4-5)9-10(20)12(15)18-19(2)14(9)21/h3-4,20H,1-2H3
AUCIKXODGFMPFA-UHFFFAOYSA-N
CN1N=C(Br)C(O)=C(C2=C(Br)OC3=C(Cl)C=C(C)C=C23)C1=O
C14H9Br2ClN2O3
null
null
6-bromo-4-(2-bromo-7-chloro-5-methyl-1-benzofuran-3-yl)-5-hydroxy-2-methyl-2,3-dihydropyridazin-3-one
null
null
null