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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H18ClF3N4O2S/c1-8(2)15(12-7-29(27,28)13-5-4-10(19)6-11(12)13)25-17-24-9(3)14(16(23)26-17)18(20,21)22/h4-8,15H,1-3H3,(H3,23,24,25,26)
ASXXNSGNAAVPRU-UHFFFAOYSA-N
CC(C)C(NC1=NC(N)=C(C(C)=N1)C(F)(F)F)C1=C[S](=O)(=O)C2=CC=C(Cl)C=C12
C18H18ClF3N4O2S
null
null
3-(1-{[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-methylpropyl)-5-chloro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C16H9F2NO4.C12H11N.Na/c17-11-1-2-13(18)12(6-11)9-3-8(7-19)4-10(5-9)14(15(20)21)16(22)23;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-6,14H,(H,20,21)(H,22,23);1-10,13H;
ASXZCMMFSAUUDN-UHFFFAOYSA-N
[Na].N(C1=CC=CC=C1)C1=CC=CC=C1.OC(=O)C(C(O)=O)C1=CC(=CC(=C1)C1=C(F)C=CC(F)=C1)C#N
C28H20F2N2NaO4
null
null
2-{5-cyano-2',5'-difluoro-[1,1'-biphenyl]-3-yl}propanedioic acid N-phenylaniline sodium
null
null
null
InChI=1S/C92H120N18O20S2/c1-47(2)35-65(103-87(123)77(93)49(5)6)79(115)101-67(37-51-41-95-59-23-13-9-19-55(51)59)81(117)99-63(29-31-75(111)112)89(125)109-33-17-27-73(109)85(121)107-71(83(119)105-69(91(127)128)39-53-43-97-61-25-15-11-21-57(53)61)45-131-132-46-72(84(120)106-70(92(129)130)40-54-44-98-62-26-16-12-22-58(54)6...
ASYAKKPDGKYUTM-BXXBLWJGSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C92H120N18O20S2
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-5-[(2S)-2-{[(1R)-2-{[(2R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-2-{[(1S)-1-carboxy-2-...
null
null
null
InChI=1S/C17H16F3N3O3S2/c1-3-11-5-6-14(28(25,26)4-2)15(21-11)23-10-12-9-13(27-17(18,19)20)7-8-22(12)16(23)24/h5-10H,3-4H2,1-2H3
ASYBLXLBYKQISN-UHFFFAOYSA-N
CCC1=NC(N2C=C3C=C(SC(F)(F)F)C=CN3C2=O)=C(C=C1)[S](=O)(=O)CC
C17H16F3N3O3S2
null
null
2-[3-(ethanesulfonyl)-6-ethylpyridin-2-yl]-7-[(trifluoromethyl)sulfanyl]-2H,3H-imidazo[1,5-a]pyridin-3-one
null
null
null
InChI=1S/C20H23NO2/c1-16(19-10-6-3-7-11-19)21-13-18(12-20(21)22)15-23-14-17-8-4-2-5-9-17/h2-11,16,18H,12-15H2,1H3/t16-,18-/m1/s1
ASYJFTXTXKZSKW-SJLPKXTDSA-N
C[C@H](C1=CC=CC=C1)N2C[C@@H](CC2=O)COCC3=CC=CC=C3
C20H23NO2
CC(C1=CC=CC=C1)N2CC(CC2=O)COCC3=CC=CC=C3
(4R)-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-2-one
(4R)-4-[(benzyloxy)methyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
null
null
null
InChI=1S/C15H17N3OS/c19-15(18-14-6-2-1-3-7-14)17-9-10-20-12-13-5-4-8-16-11-13/h1-8,11H,9-10,12H2,(H2,17,18,19)
ASYKRNDSIODYEB-UHFFFAOYSA-N
O=C(NCCSCC1=CN=CC=C1)NC1=CC=CC=C1
C15H17N3OS
C1=CC=C(C=C1)NC(=O)NCCSCC2=CN=CC=C2
1-phenyl-3-[2-(pyridin-3-ylmethylsulfanyl)ethyl]urea
1-phenyl-3-(2-{[(pyridin-3-yl)methyl]sulfanyl}ethyl)urea
null
null
null
InChI=1S/C30H48O3/c1-25(2)16-17-26(3)12-8-19-27(4)14-10-21-28(5,15-11-23(31)30(21,7)24(32)33)20(27)9-13-29(19,6)22(26)18-25/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23-,26-,27-,28+,29+,30+/m0/s1
ASYOKIUVKPYMRQ-KSSUOHJISA-N
C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4(C3=CC2)C)(C)C(=O)O)O)C)C)(C)C
C30H48O3
CC1(CCC2(CC=C3C4(CCC5C(C4CCC3(C2C1)C)(CCC(C5(C)C(=O)O)O)C)C)C)C
(3S,4R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene-4-carboxylic acid
(3S,4R,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-3-hydroxy-4,6a,8a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4-carboxylic acid
null
null
null
InChI=1S/C22H19N3O2.H2O4S.O.V/c1-15-21(22(27)25(24(15)2)17-9-4-3-5-10-17)23-14-19-18-11-7-6-8-16(18)12-13-20(19)26;1-5(2,3)4;;/h3-14,26H,1-2H3;(H2,1,2,3,4);;/q;;;+2/p-2
ASYOWWKFAHZIRC-UHFFFAOYSA-L
CN1N(C2=[O][V++]345(=O)[OH]C6=CC=C7C=CC=CC7=C6C=[N]3C2=C1C)C1=CC=CC=C1.O=[S](=O)([O-]4)[O-]5 |c:12,14,17,20,24,30,32,t:3,8,10,28,(11.27,7.39,;10.64,6.76,;10.64,5.21,;9.31,4.43,;9.31,2.89,;6.65,2.89,;8.54,2.38,;5.32,2.11,;3.99,2.89,;2.66,2.11,;1.33,2.89,;1.33,4.43,;,5.21,;,6.76,;1.33,7.54,;2.66,6.76,;2.66,5.21,;3.99,4.4...
C22H19N3O7SV
null
null
5',6'-dimethyl-1,3,3-trioxo-7'-phenyl-2λ³,4λ³-dioxa-9'λ³,11'λ³-dioxa-3λ⁶-thia-3'λ⁵,6',7'-triaza-1-vanadaspiro[cyclobutane-1,10'-pentacyclo[10.8.0.0³,¹⁰.0⁴,⁸.0¹⁵,²⁰]icosan]-1'(20'),2',4',8',12',14',16',18'-octaene-1,1-bis(ylium)-2,4-diide
null
null
null
InChI=1S/C15H8Cl2F7NOS/c16-9-3-7(27-15(22,23)24)4-10(17)13(9)14(20,21)8-1-2-25-5-11(8)26-6-12(18)19/h1-5,12H,6H2
ASYSUDIRWRKQMN-UHFFFAOYSA-N
FC(F)COC1=CN=CC=C1C(F)(F)C1=C(Cl)C=C(SC(F)(F)F)C=C1Cl
C15H8Cl2F7NOS
null
null
4-({2,6-dichloro-4-[(trifluoromethyl)sulfanyl]phenyl}difluoromethyl)-3-(2,2-difluoroethoxy)pyridine
null
null
null
InChI=1S/C21H17ClF3N5O3S/c1-11-5-4-6-16(30-20(31)29(2)27-28-30)13(11)9-32-17-8-15(22)12(7-14(17)21(23,24)25)19-26-18(34-3)10-33-19/h4-8,10H,9H2,1-3H3
ASYXCLVLZFZASF-UHFFFAOYSA-N
CSC1=COC(=N1)C1=CC(=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C21H17ClF3N5O3S
null
null
1-[2-({5-chloro-4-[4-(methylsulfanyl)-1,3-oxazol-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H15ClF3N3O3S2/c23-21-27-10-16(34-21)11-29-17-3-1-2-6-28(17)19(30)18(20(29)31)12-7-13(32-22(24,25)26)9-15(8-12)33-14-4-5-14/h1-3,6-10,14H,4-5,11H2
ASZAFFBIZAFNOW-UHFFFAOYSA-N
FC(F)(F)OC1=CC(=CC(SC2CC2)=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(Cl)S2)C1=O
C22H15ClF3N3O3S2
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(cyclopropylsulfanyl)-5-(trifluoromethoxy)phenyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C45H81N13O13/c1-22(2)19-30(45(70)71)54-40(65)31-15-12-18-58(31)44(69)28(14-9-11-17-47)52-43(68)36(25(7)59)57-42(67)35(24(5)6)56-39(64)29(21-33(50)61)53-38(63)27(13-8-10-16-46)51-41(66)34(23(3)4)55-37(62)26(48)20-32(49)60/h22-31,34-36,59H,8-21,46-48H2,1-7H3,(H2,49,60)(H2,50,61)(H,51,66)(H,52,68)(H,53,63)(H,54,6...
ASZCDZBYSHIBTH-DQXBUVBBSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)[C@@H](C)O)C(O)=O
C45H81N13O13
null
null
(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylbutanamido]hexanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-hydroxybutanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid
null
null
null
InChI=1S/C22H30N8O3.C2HF3O2/c1-6-29-19(14-8-23-13(2)24-9-14)28-17-18(25-12-26-20(17)29)27-15-7-16(11-31)30(10-15)21(32)33-22(3,4)5;3-2(4,5)1(6)7/h8-9,12,15-16,31H,6-7,10-11H2,1-5H3,(H,25,26,27);(H,6,7)/t15-,16+;/m0./s1
ASZCRAXPXJLRHH-IDVLALEDSA-N
OC(=O)C(F)(F)F.CCN1C(=NC2=C(N[C@H]3C[C@H](CO)N(C3)C(=O)OC(C)(C)C)N=CN=C12)C1=CN=C(C)N=C1
C24H31F3N8O5
OC(=O)C(F)(F)F.CCN1C(=NC2=C(NC3CC(CO)N(C3)C(=O)OC(C)(C)C)N=CN=C12)C1=CN=C(C)N=C1
null
tert-butyl (2R,4S)-4-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}-2-(hydroxymethyl)pyrrolidine-1-carboxylate; trifluoroacetic acid
null
null
null
InChI=1S/C23H24ClNO4S/c1-4-12-9-15(13-10-25-16(24)8-11(13)3)30-22(12)18-20(26)17-14-6-7-23(29-14,28-5-2)19(17)21(18)27/h8-10,14,17,19,27H,4-7H2,1-3H3
ASZDGYCLVDSADN-UHFFFAOYSA-N
CCOC12CCC(O1)C1C2C(O)=C(C1=O)C1=C(CC)C=C(S1)C1=CN=C(Cl)C=C1C
C23H24ClNO4S
null
null
4-[5-(6-chloro-4-methylpyridin-3-yl)-3-ethylthiophen-2-yl]-7-ethoxy-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C5H6O/c1-2-4-5(3-1)6-4/h1-2,4-5H,3H2
ASZFCDOTGITCJI-UHFFFAOYSA-N
C1C=CC2C1O2
C5H6O
C1C=CC2C1O2
6-oxabicyclo[3.1.0]hex-2-ene
6-oxabicyclo[3.1.0]hex-2-ene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0004150"],"substituents":["Pyran","Oxacycle","Ether","Oxirane","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aliphatic heteropolycyclic compound"],"superclas...
{"de":5,"ch":1,"jp":98,"wo":12,"cn":31,"ep":44,"gb":5,"ca":11,"nl":1,"us":89}
null
InChI=1S/C21H12BrN/c22-21-6-5-18-12-19-11-16(2-1-15-7-9-23-10-8-15)3-4-17(19)13-20(18)14-21/h3-14H
ASZLTTYDTTYWRD-UHFFFAOYSA-N
BrC1=CC2=CC3=C(C=C(C=C3)C#CC3=CC=NC=C3)C=C2C=C1
C21H12BrN
BrC1=CC2=CC3=C(C=C(C=C3)C#CC3=CC=NC=C3)C=C2C=C1
null
4-[2-(6-bromoanthracen-2-yl)ethynyl]pyridine
null
null
null
InChI=1S/C21H24O3S/c1-14-9-10-16(3)20(11-14)25-13-19-15(2)7-6-8-17(19)18(12-23-4)21(22)24-5/h6-12H,13H2,1-5H3/b18-12+
ASZOTUNDLWJRCK-LDADJPATSA-N
CO\C=C(\C(=O)OC)C1=C(CSC2=C(C)C=CC(C)=C2)C(C)=CC=C1
C21H24O3S
null
null
methyl (2E)-2-(2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-3-methylphenyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C24H22F3N5OS/c1-5-15-18(25)11-22(27)28-23(15)16-10-19(26)21(9-14(16)3)34-12-17-13(2)7-6-8-20(17)32-24(33)31(4)29-30-32/h6-11H,5,12H2,1-4H3
ASZUQCJSQBTIHD-UHFFFAOYSA-N
CCC1=C(N=C(F)C=C1F)C1=C(C)C=C(SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(F)=C1
C24H22F3N5OS
null
null
1-[2-({[4-(3-ethyl-4,6-difluoropyridin-2-yl)-2-fluoro-5-methylphenyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H33NO2S2/c1-5-29-23-12-8-13-24(18-23)30-16-15-26(27-21-10-7-11-22(17-21)28-4)31-25-14-6-9-19(2)20(25)3/h7-8,10-13,15-20,25H,5-6,9,14H2,1-4H3/b16-15+,27-26?
ASZXOGOCYXGDFE-WSNMNTNHSA-N
CCOC1=CC=CC(S\C=C\C(SC2CCCC(C)C2C)=NC2=CC(OC)=CC=C2)=C1
C26H33NO2S2
null
null
(2E)-1-[(2,3-dimethylcyclohexyl)sulfanyl]-3-[(3-ethoxyphenyl)sulfanyl]-N-(3-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C20H15N7O/c1-12-11-16(25-24-12)22-19-15-8-4-10-27(15)26-20(23-19)18(28)14-7-2-5-13-6-3-9-21-17(13)14/h2-11H,1H3,(H2,22,23,24,25,26)
ASZYVURDVJLDBQ-UHFFFAOYSA-N
CC1=CC(NC2=NC(=NN3C=CC=C23)C(=O)C2=CC=CC3=C2N=CC=C3)=NN1
C20H15N7O
CC1=CC(=NN1)NC2=NC(=NN3C2=CC=C3)C(=O)C4=CC=CC5=C4N=CC=C5
[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-quinolin-8-ylmethanone
5-methyl-N-[2-(quinoline-8-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1H-pyrazol-3-amine
{"alternativeParents":["CHEMONTID:0004418","CHEMONTID:0003670","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0004107","CHEMONTID:0000090","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001253","...
{"us":1}
null
InChI=1S/C13H22N4O.2ClH/c1-3-17(4-2)8-9-18-12-7-5-6-11(10-12)16-13(14)15;;/h5-7,10H,3-4,8-9H2,1-2H3,(H4,14,15,16);2*1H
ASZZPSDNJXPEAU-UHFFFAOYSA-N
CCN(CC)CCOC1=CC=CC(NC(N)=N)=C1.Cl.Cl
C13H24Cl2N4O
null
null
N-{3-[2-(diethylamino)ethoxy]phenyl}guanidine dihydrochloride
null
null
null
InChI=1S/C13H14BN3O4/c18-13(17-3-5-21-6-4-17)12-8-15-11-7-9(14(19)20)1-2-10(11)16-12/h1-2,7-8,19-20H,3-6H2
ATAAPNGOTISGDN-UHFFFAOYSA-N
OB(O)C1=CC2=C(C=C1)N=C(C=N2)C(=O)N1CCOCC1
C13H14BN3O4
null
null
[2-(morpholine-4-carbonyl)quinoxalin-6-yl]boronic acid
null
null
null
InChI=1S/C31H26FN3O2S/c1-19(20-8-4-2-5-9-20)34-31(37)29(32)24-13-12-23-17-28(38-27(23)18-24)30(36)35-26-16-22(14-15-25(26)33)21-10-6-3-7-11-21/h2-19,29H,33H2,1H3,(H,34,37)(H,35,36)/t19-,29?/m0/s1
ATAARPAFJLGTIG-KCHZNAQISA-N
C[C@H](NC(=O)C(F)C1=CC=C2C=C(SC2=C1)C(=O)NC1=CC(=CC=C1N)C1=CC=CC=C1)C1=CC=CC=C1
C31H26FN3O2S
CC(NC(=O)C(F)C1=CC=C2C=C(SC2=C1)C(=O)NC1=CC(=CC=C1N)C1=CC=CC=C1)C1=CC=CC=C1
N-(2-amino-5-phenylphenyl)-6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
N-{4-amino-[1,1'-biphenyl]-3-yl}-6-[fluoro({[(1S)-1-phenylethyl]carbamoyl})methyl]-1-benzothiophene-2-carboxamide
{"alternativeParents":["CHEMONTID:0004712","CHEMONTID:0000041","CHEMONTID:0002018","CHEMONTID:0000284","CHEMONTID:0004817","CHEMONTID:0003482","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
{"ca":2,"ep":1,"jp":2,"us":2,"wo":3}
null
InChI=1S/C24H23F3N4O7/c1-5-35-18-8-6-7-17(31-23(32)30(2)28-29-31)16(18)13-36-19-10-9-14(11-20(19)33-3)15-12-21(37-22(15)34-4)38-24(25,26)27/h6-12H,5,13H2,1-4H3
ATABEZJELDZHJV-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)C1=C(OC)OC(OC(F)(F)F)=C1
C24H23F3N4O7
null
null
1-[3-ethoxy-2-({2-methoxy-4-[2-methoxy-5-(trifluoromethoxy)furan-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H38F2/c1-3-5-6-8-25-18-17-24(19-26(25,27)28)23-15-13-22(14-16-23)21-11-9-20(7-4-2)10-12-21/h3,5,9-12,22-25H,4,6-8,13-19H2,1-2H3/b5-3+/t22-,23-,24-,25-/m0/s1
ATAFGQHJKXEJCS-FIAHCUPJSA-N
[H][C@@]1(CC[C@@H](CC1)C1=CC=C(CCC)C=C1)[C@@]1([H])CC[C@H](CC\C=C\C)C(F)(F)C1
C26H38F2
null
null
(1S,1'r,4S,4'S)-3,3-difluoro-4-[(3E)-pent-3-en-1-yl]-4'-(4-propylphenyl)-1,1'-bi(cyclohexane)
null
null
null
InChI=1S/C18H28ClNO2/c1-5-18(6-2,15-9-11-16(19)12-10-15)17(21)22-14-13-20(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3
ATAGPZWRGDVOOC-UHFFFAOYSA-N
CCN(CC)CCOC(=O)C(CC)(CC)C1=CC=C(Cl)C=C1
C18H28ClNO2
null
null
2-(diethylamino)ethyl 2-(4-chlorophenyl)-2-ethylbutanoate
null
null
null
InChI=1S/C10H8BrNO4/c11-9-3-1-8(2-4-9)7-16-10(13)5-6-12(14)15/h1-6H,7H2/b6-5+
ATAIJKAOZPGSBW-AATRIKPKSA-N
BrC1=CC=C(COC(=O)\C=C\[N](=O)=O)C=C1
C10H8BrNO4
BrC1=CC=C(COC(=O)C=CN(=O)=O)C=C1
null
(4-bromophenyl)methyl (2E)-3-nitroprop-2-enoate
null
null
null
InChI=1S/C26H23N7O3/c1-15-12-22(31-36-15)24-29-28-23-19-4-2-3-5-20(19)25(30-33(23)24)35-14-18-9-8-17-13-32(11-10-21(17)27-18)26(34)16-6-7-16/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3
ATAQFLNQQGXWBZ-UHFFFAOYSA-N
CC1=CC(=NO1)C1=NN=C2N1N=C(OCC1=CC=C3CN(CCC3=N1)C(=O)C1CC1)C1=CC=CC=C21
C26H23N7O3
null
null
6-cyclopropanecarbonyl-2-({[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy}methyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
null
null
null
InChI=1S/C18H15N3S/c1-12-3-7-14(8-4-12)16-17(15-9-5-13(2)6-10-15)22-18-19-11-20-21(16)18/h3-11H,1-2H3
ATASHIQXOIMKAK-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=C(N2N=CN=C2S1)C1=CC=C(C)C=C1
C18H15N3S
CC1=CC=C(C=C1)C2=C(SC3=NC=NN23)C4=CC=C(C=C4)C
5,6-bis(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
5,6-bis(4-methylphenyl)-[1,2,4]triazolo[3,2-b][1,3]thiazole
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0000099","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002124","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substitu...
null
null
InChI=1S/C10H7ClN2O4S/c11-7-1-3-8(4-2-7)13-6-12-10(9(13)5-14)18(15,16)17/h1-6H,(H,15,16,17)
ATASMJFQRQWXNP-UHFFFAOYSA-N
C1=CC(=CC=C1N2C=NC(=C2C=O)S(=O)(=O)O)Cl
C10H7ClN2O4S
C1=CC(=CC=C1N2C=NC(=C2C=O)S(=O)(=O)O)Cl
1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid
1-(4-chlorophenyl)-5-formyl-1H-imidazole-4-sulfonic acid
null
null
null
InChI=1S/C32H31FN8O2/c33-30-29(41(19-37-30)25-12-3-7-20(14-25)31-38-39-32(34)43-31)27(42)15-28-35-16-22(17-36-28)26-13-2-1-6-21(26)18-40(23-8-4-9-23)24-10-5-11-24/h1-3,6-7,12-14,16-17,19,23-24H,4-5,8-11,15,18H2,(H2,34,39)
ATASZQYUFBXXBT-UHFFFAOYSA-N
NC1=NN=C(O1)C1=CC=CC(=C1)N1C=NC(F)=C1C(=O)CC1=NC=C(C=N1)C1=C(CN(C2CCC2)C2CCC2)C=CC=C1
C32H31FN8O2
NC1=NN=C(O1)C1=CC=CC(=C1)N1C=NC(F)=C1C(=O)CC1=NC=C(C=N1)C1=C(CN(C2CCC2)C2CCC2)C=CC=C1
null
1-{1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-1H-imidazol-5-yl}-2-(5-{2-[(dicyclobutylamino)methyl]phenyl}pyrimidin-2-yl)ethan-1-one
null
null
null
InChI=1S/C27H38N4O5S/c1-35-24-9-3-2-8-23(24)30-18-16-29(17-19-30)13-5-4-7-22-21-27(26(32)28-22)11-14-31(15-12-27)37(33,34)25-10-6-20-36-25/h2-3,6,8-10,20,22H,4-5,7,11-19,21H2,1H3,(H,28,32)
ATATXWBXKFIGFZ-UHFFFAOYSA-N
COC1=C(C=CC=C1)N1CCN(CCCCC2CC3(CCN(CC3)[S](=O)(=O)C3=CC=CO3)C(=O)N2)CC1
C27H38N4O5S
null
null
8-(furan-2-sulfonyl)-3-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-2,8-diazaspiro[4.5]decan-1-one
null
null
null
InChI=1S/C27H21Cl2F3N4O8/c1-40-13-42-24(38)25(43-23(37)19-8-5-9-41-19)44-26(39)34-22-20(14-6-3-2-4-7-14)18(12-33)35-36(22)21-16(28)10-15(11-17(21)29)27(30,31)32/h2-4,6-7,10-11,19,25H,5,8-9,13H2,1H3,(H,34,39)
ATAWGPNIHJKNMX-UHFFFAOYSA-N
COCOC(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C1=CC=CC=C1)OC(=O)C1CCCO1
C27H21Cl2F3N4O8
null
null
methoxymethyl 2-[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-phenyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(oxolane-2-carbonyloxy)acetate
null
null
null
InChI=1S/C17H26N2O2/c1-17(2,20-3)16-10-7-12-19(16)18-11-13-21-14-15-8-5-4-6-9-15/h4-6,8-9,11,16H,7,10,12-14H2,1-3H3/t16-/m0/s1
ATAWXBOQJKLDIP-INIZCTEOSA-N
COC(C)(C)[C@@H]1CCCN1N=CCOCC1=CC=CC=C1
C17H26N2O2
null
null
2-(benzyloxy)-N-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]ethan-1-imine
null
null
null
InChI=1S/C64H43N3O2/c1-63(2)46-26-11-13-28-48(46)64(49-29-14-12-27-47(49)63)45-25-10-9-24-42(45)62-50(64)30-19-33-53(62)67-54-38-60-56(65(40-20-5-3-6-21-40)51-31-15-17-34-58(51)68-60)36-43(54)44-37-57-61(39-55(44)67)69-59-35-18-16-32-52(59)66(57)41-22-7-4-8-23-41/h3-39H,1-2H3
ATAYXZIHCZHYSB-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2(C3=CC=CC=C3C3=C(C=CC=C23)N2C3=CC4=C(C=C3C3=CC5=C(OC6=CC=CC=C6N5C5=CC=CC=C5)C=C23)N(C2=CC=CC=C2)C2=CC=CC=C2O4)C2=CC=CC=C12
C64H43N3O2
null
null
16-{10,10-dimethyl-10H-spiro[anthracene-9,9'-fluoren]-4'-yl}-5,27-diphenyl-12,20-dioxa-5,16,27-triazaheptacyclo[15.12.0.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(29),2,4(13),6,8,10,14,17,19(28),21,23,25-dodecaene
null
null
null
InChI=1S/C48H39NO5S2/c1-4-54-56(52,53)48-44(38-29-25-36(26-30-38)34-17-9-6-10-18-34)32-40-20-12-14-22-42(40)46(48)45-41-21-13-11-19-39(41)31-43(47(45)55(50,51)49(2)3)37-27-23-35(24-28-37)33-15-7-5-8-16-33/h5-32H,4H2,1-3H3
ATBAXWSXQIHAQB-UHFFFAOYSA-N
CCO[S](=O)(=O)C1=C(C2=C(C=CC=C2)C=C1C1=CC=C(C=C1)C1=CC=CC=C1)C1=C(C(=CC2=C1C=CC=C2)C1=CC=C(C=C1)C1=CC=CC=C1)[S](=O)(=O)N(C)C
C48H39NO5S2
CCOS(=O)(=O)C1=C(C2=CC=CC=C2C=C1C3=CC=C(C=C3)C4=CC=CC=C4)C5=C(C(=CC6=CC=CC=C65)C7=CC=C(C=C7)C8=CC=CC=C8)S(=O)(=O)N(C)C
ethyl 1-[2-(dimethylsulfamoyl)-3-(4-phenylphenyl)naphthalen-1-yl]-3-(4-phenylphenyl)naphthalene-2-sulfonate
ethyl 3,3'-bis({[1,1'-biphenyl]-4-yl})-2'-(dimethylsulfamoyl)-[1,1'-binaphthalene]-2-sulfonate
{"alternativeParents":["CHEMONTID:0003599","CHEMONTID:0003601","CHEMONTID:0003596","CHEMONTID:0000041","CHEMONTID:0002237","CHEMONTID:0001178","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002044","intermediateNodes":[...
null
null
InChI=1S/C23H25FN6/c1-16(2)30-21-20(28-23(30)27-19-13-7-6-12-18(19)24)15-26-22(29-21)25-14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,15-16H,8,11,14H2,1-2H3,(H,27,28)(H,25,26,29)
ATBGBDWJYVRPRX-UHFFFAOYSA-N
CC(C)N1C(NC2=C(F)C=CC=C2)=NC2=CN=C(NCCCC3=CC=CC=C3)N=C12
C23H25FN6
CC(C)N1C2=NC(=NC=C2N=C1NC3=CC=CC=C3F)NCCCC4=CC=CC=C4
8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-propan-2-ylpurine-2,8-diamine
N8-(2-fluorophenyl)-N2-(3-phenylpropyl)-9-(propan-2-yl)-9H-purine-2,8-diamine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0001100","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0001031","CHEMONTID:0001225","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"substituents":["Purine","Aniline or substituted anil...
{"wo":1,"us":15}
null
InChI=1S/C21H19NO9S/c1-21(2,20(27)22-32(3,28)29)10-30-16(24)9-14(23)15-8-13-17(25)11-6-4-5-7-12(11)18(26)19(13)31-15/h4-8H,9-10H2,1-3H3,(H,22,27)
ATBLKXINFUMJQI-UHFFFAOYSA-N
CC(C)(COC(=O)CC(=O)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)NS(=O)(=O)C
C21H19NO9S
CC(C)(COC(=O)CC(=O)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)NS(=O)(=O)C
[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl] 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
2-(methanesulfonylcarbamoyl)-2,2-dimethylethyl 3-{4,9-dioxo-4H,9H-naphtho[2,3-b]furan-2-yl}-3-oxopropanoate
null
{"wo":1}
null
InChI=1S/C29H33F3N4O6S/c1-35(12-16-7-8-16)28(41)27(21(38)9-15-5-3-2-4-6-15)43-29-26(40)24(25(39)22(14-37)42-29)36-13-20(33-34-36)17-10-18(30)23(32)19(31)11-17/h2-6,10-11,13,16,21-22,24-27,29,37-40H,7-9,12,14H2,1H3/t21-,22+,24-,25-,26+,27-,29-/m0/s1
ATBLMDUXVDFLEY-FAEYPQEYSA-N
CN(CC1CC1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)N4C=C(N=N4)C5=CC(=C(C(=C5)F)F)F)O
C29H33F3N4O6S
CN(CC1CC1)C(=O)C(C(CC2=CC=CC=C2)O)SC3C(C(C(C(O3)CO)O)N4C=C(N=N4)C5=CC(=C(C(=C5)F)F)F)O
(2S,3S)-N-(cyclopropylmethyl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxy-N-methyl-4-phenylbutanamide
(2S,3S)-N-(cyclopropylmethyl)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl}-3-hydroxy-N-methyl-4-phenylbutanamide
null
null
null
InChI=1S/C14H10F2N2O/c1-7-6-18(8(2)19)14-9-3-11(15)12(16)4-13(9)17-5-10(7)14/h3-6H,1-2H3
ATBMRDOLVZJKHB-UHFFFAOYSA-N
CC1=CN(C2=C1C=NC3=CC(=C(C=C32)F)F)C(=O)C
C14H10F2N2O
CC1=CN(C2=C1C=NC3=CC(=C(C=C32)F)F)C(=O)C
1-(7,8-difluoro-3-methylpyrrolo[3,2-c]quinolin-1-yl)ethanone
1-{7,8-difluoro-3-methyl-1H-pyrrolo[3,2-c]quinolin-1-yl}ethan-1-one
{"alternativeParents":["CHEMONTID:0004403","CHEMONTID:0000213","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"de":1,"gb":1,"jp":1,"wo":1}
null
InChI=1S/C23H25N3O4S/c1-3-30-12-11-26-21-8-7-18(14-20(21)16(2)13-23(26)27)25-31(28,29)22-6-4-5-17-15-24-10-9-19(17)22/h4-10,14-16,25H,3,11-13H2,1-2H3
ATBQXRXEGXKCOK-UHFFFAOYSA-N
CCOCCN1C(=O)CC(C)C2=CC(N[S](=O)(=O)C3=CC=CC4=C3C=CN=C4)=CC=C12
C23H25N3O4S
null
null
N-[1-(2-ethoxyethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]isoquinoline-5-sulfonamide
null
null
null
InChI=1S/C17H25NOS/c1-18-15-11-8-9-12-16(15)20-14-10-6-4-2-3-5-7-13-17(18)19/h8-9,11-12H,2-7,10,13-14H2,1H3
ATBSLTVNAOJMMA-UHFFFAOYSA-N
CN1C2=CC=CC=C2SCCCCCCCCCC1=O
C17H25NOS
null
null
12-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,12-benzothiazacyclotetradecin-11-one
null
null
null
InChI=1S/C16H24ClNO/c1-10(19)18-14-12(16(5,6)7)8-11(9-13(14)17)15(2,3)4/h8-9H,1-7H3,(H,18,19)
ATBUNHBHRQQARY-UHFFFAOYSA-N
CC(=O)NC1=C(C=C(C=C1Cl)C(C)(C)C)C(C)(C)C
C16H24ClNO
CC(=O)NC1=C(C=C(C=C1Cl)C(C)(C)C)C(C)(C)C
N-(2,4-ditert-butyl-6-chlorophenyl)acetamide
N-(2,4-di-tert-butyl-6-chlorophenyl)acetamide
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0004506","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004718","intermediateNodes":["CHEMONTID:0001846","CHEMONTID:0004716"]...
{"us":1}
null
InChI=1S/C22H34N2O2/c1-6-8-9-10-11-12-13-16(3)21-19(7-2)22(17(4)18(5)24-21)26-20(25)14-15-23/h16H,6-14H2,1-5H3
ATBVBJDTFLBESL-UHFFFAOYSA-N
CCCCCCCCC(C)C1=C(CC)C(OC(=O)CC#N)=C(C)C(C)=N1
C22H34N2O2
null
null
2-(decan-2-yl)-3-ethyl-5,6-dimethylpyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C21H33F2N5/c1-18(2)9-12(18)21(13-10-19(13,3)4,20(5,6)11-7-8-11)28-17-26-15(14(22)23)25-16(24)27-17/h11-14H,7-10H2,1-6H3,(H3,24,25,26,27,28)
ATBXSMOXPOPBRA-UHFFFAOYSA-N
CC(C)(C1CC1)C(NC1=NC(N)=NC(=N1)C(F)F)(C1CC1(C)C)C1CC1(C)C
C21H33F2N5
null
null
N2-[2-cyclopropyl-1,1-bis(2,2-dimethylcyclopropyl)-2-methylpropyl]-6-(difluoromethyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C18H33P.C5H5.C4H9B.2CO.Mn.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-4(2,3)5;2*1-2;;/h16-18H,1-15H2;1-5H;1-3H3;;;;/q;-1;-2;;-2;;+5
ATCAPQINQPSPEE-UHFFFAOYSA-N
[Mn]12345([CH]6=[CH]1[CH]2=[CH]3[CH-]46)([C--]([Pd+5]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[B--]5C(C)(C)C)=O)C#[O] |c:1,5,(3.89,10.51,;.33,15.91,;2.64,14.56,;5.34,14.56,;7.65,15.91,;3.99,18.03,;2.06,8.68,;3.89,6.76,;3.89,5.34,;5.12,4.63,;5.12,3.09,;6.46,2.32,;7.79,3.09,;7.79,4.63,;6.46,5.4,;2.67,4.63,;1.34,5.4,;,4.63,;,3.09...
C29H47BMnO2PPd
[Mn]12345([CH]6=[CH]1[CH]2=[CH]3[CH-]46)([C--]([Pd+5]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[B--]5C(C)(C)C)=O)C#[O]
null
[2-tert-butyl-1-(hydroxymethyl)-4-oxo-2λ⁵-bora-3-pallada-1-manganaspiro[cyclobutane-1,1'-pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2',4'-diene-3,3,3,3,3-pentakis(ylium)-2,2-diide-4,4,6'-triuid-3-yl]tricyclohexyl-λ⁵-phosphanyl
null
null
null
InChI=1S/C17H14N2OS/c1-21-17-18-12-15(13-8-4-2-5-9-13)16(20)19(17)14-10-6-3-7-11-14/h2-12H,1H3
ATCAZNLYRPJFNA-UHFFFAOYSA-N
CSC1=NC=C(C(=O)N1C1=CC=CC=C1)C1=CC=CC=C1
C17H14N2OS
CSC1=NC=C(C(=O)N1C2=CC=CC=C2)C3=CC=CC=C3
2-methylsulfanyl-3,5-diphenylpyrimidin-4-one
2-(methylsulfanyl)-3,5-diphenyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H21ClOSi/c1-13-18(16-7-5-6-8-17(16)21-13)19(22(2,3)4)14-9-11-15(20)12-10-14/h5-12,19H,1-4H3
ATCBYUBDSYGJRG-UHFFFAOYSA-N
CC1=C(C(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C2=CC=CC=C2O1
C19H21ClOSi
CC1=C(C(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C2=CC=CC=C2O1
null
[(4-chlorophenyl)(2-methyl-1-benzofuran-3-yl)methyl]trimethylsilane
null
null
null
InChI=1S/C27H36FN3O3/c1-27(2,28)19-30-14-11-20(12-15-30)18-34-24-8-5-21(6-9-24)25-10-7-22(16-29-25)26(33)31-13-3-4-23(32)17-31/h5-10,16,20,23,32H,3-4,11-15,17-19H2,1-2H3/t23-/m1/s1
ATCCKBYUAPNHAN-HSZRJFAPSA-N
CC(C)(CN1CCC(CC1)COC2=CC=C(C=C2)C3=NC=C(C=C3)C(=O)N4CCC[C@H](C4)O)F
C27H36FN3O3
CC(C)(CN1CCC(CC1)COC2=CC=C(C=C2)C3=NC=C(C=C3)C(=O)N4CCCC(C4)O)F
[6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-pyridinyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
(3R)-1-[6-(4-{[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy}phenyl)pyridine-3-carbonyl]piperidin-3-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0000335","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
{"jp":1,"wo":1,"ca":1,"us":1}
null
InChI=1S/C19H19FN6O3/c1-11-18(12-3-5-14(20)17(9-12)29-25-19(27)21-2)24-26(23-11)13-4-6-16-15(10-13)22-7-8-28-16/h3-6,9-10,22H,7-8H2,1-2H3,(H2,21,25,27)
ATCDVFASENHBCS-UHFFFAOYSA-N
CNC(=O)NOC1=C(F)C=CC(=C1)C1=NN(N=C1C)C1=CC=C2OCCNC2=C1
C19H19FN6O3
null
null
1-{5-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2H-1,2,3-triazol-4-yl]-2-fluorophenoxy}-3-methylurea
null
null
null
InChI=1S/C24H22F6N6O2/c1-5-17-21(24(28,29)30)35(12-31-17)19-9-14(3)20(10-13(19)2)38-11-15-16(23(25,26)27)7-6-8-18(15)36-22(37)34(4)32-33-36/h6-10,12H,5,11H2,1-4H3
ATCFCBGHOYLZKC-UHFFFAOYSA-N
CCC1=C(N(C=N1)C1=C(C)C=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C(C)=C1)C(F)(F)F
C24H22F6N6O2
null
null
1-[2-({4-[4-ethyl-5-(trifluoromethyl)-1H-imidazol-1-yl]-2,5-dimethylphenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H8BrNO4/c14-11-8-10(15(17)18)6-7-12(11)19-13(16)9-4-2-1-3-5-9/h1-8H
ATCGEBVSQNSXFZ-UHFFFAOYSA-N
BrC1=C(OC(=O)C2=CC=CC=C2)C=CC(=C1)[N](=O)=O
C13H8BrNO4
null
null
2-bromo-4-nitrophenyl benzoate
null
null
null
InChI=1S/C28H32N4O3S/c1-7-11-21-12-10-13-24(32-28(33)31(6)29-30-32)23(21)17-34-25-15-14-22(16-20(25)8-2)26-18(4)27(36-9-3)35-19(26)5/h7,10-16H,8-9,17H2,1-6H3
ATCGHJSZAIZFMO-UHFFFAOYSA-N
CCSC1=C(C)C(=C(C)O1)C1=CC(CC)=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1
C28H32N4O3S
null
null
1-[2-({2-ethyl-4-[5-(ethylsulfanyl)-2,4-dimethylfuran-3-yl]phenoxy}methyl)-3-(prop-1-en-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H18F11N5O4/c1-10-16(17(19(24)25)36-37(10)2)20(40)38(12-3-4-12)9-11-7-13(39-6-5-15(35-39)42-22(29,30)31)18(43-23(32,33)34)14(8-11)41-21(26,27)28/h5-8,12,19H,3-4,9H2,1-2H3
ATCILROUCSWQAG-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=CC(N3C=CC(OC(F)(F)F)=N3)=C(OC(F)(F)F)C(OC(F)(F)F)=C2)C2CC2)=C1C
C23H18F11N5O4
null
null
N-{[3,4-bis(trifluoromethoxy)-5-[3-(trifluoromethoxy)-1H-pyrazol-1-yl]phenyl]methyl}-N-cyclopropyl-3-(difluoromethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C22H13Br2F5N4O/c1-32-8-13(20(31-32)22(27,28)29)21(34)30-18-5-3-2-4-11(18)12-6-17(26)19(7-16(12)25)33-9-14(23)15(24)10-33/h2-10H,1H3,(H,30,34)
ATCOREPRRWKJBV-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(F)C=C(N3C=C(Br)C(Br)=C3)C(F)=C2)C(=N1)C(F)(F)F
C22H13Br2F5N4O
null
null
N-[4'-(3,4-dibromo-1H-pyrrol-1-yl)-2',5'-difluoro-[1,1'-biphenyl]-2-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H19ClFN3O5S/c1-2-31(29)8-7-30-19(26)10-15(14-5-3-4-6-18(14)25(27)28)17(11-23)16-9-13(22)12-24-20(16)21/h3-6,9,12,15,17H,2,7-8,10H2,1H3/t15-,17+,31?/m1/s1
ATCPILHLMRXNDU-CZOVXBBQSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@H](C#N)C1=C(Cl)N=CC(F)=C1)C1=C(C=CC=C1)[N](=O)=O
C20H19ClFN3O5S
null
null
2-(ethanesulfinyl)ethyl (3S,4S)-4-(2-chloro-5-fluoropyridin-3-yl)-4-cyano-3-(2-nitrophenyl)butanoate
null
null
null
InChI=1S/C16H11ClN6O3S/c1-2-27-16-14(20-12-6-3-9(23(25)26)7-21(12)16)22-8-18-13-10(15(22)24)4-5-11(17)19-13/h3-8H,2H2,1H3
ATCPNPZEDFDEAQ-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(=CN12)[N](=O)=O)N1C=NC2=NC(Cl)=CC=C2C1=O
C16H11ClN6O3S
null
null
7-chloro-3-[3-(ethylsulfanyl)-6-nitroimidazo[1,2-a]pyridin-2-yl]-3H,4H-pyrido[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C54H35N7/c1-4-15-39(16-5-1)59-49-26-13-12-23-44(49)46-25-14-24-45(52(46)59)43-22-11-10-21-42(43)36-31-37(53-57-47-34-55-29-27-50(47)60(53)40-17-6-2-7-18-40)33-38(32-36)54-58-48-35-56-30-28-51(48)61(54)41-19-8-3-9-20-41/h1-35H
ATCPWYDGQGPJBA-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=NC=C2N=C1C1=CC(=CC(=C1)C1=NC2=CN=CC=C2N1C1=CC=CC=C1)C1=C(C=CC=C1)C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=CC=CC=C1
C54H35N7
null
null
1-[3',5'-bis({1-phenyl-1H-imidazo[4,5-c]pyridin-2-yl})-[1,1'-biphenyl]-2-yl]-9-phenyl-9H-carbazole
null
null
null
InChI=1S/C16H16N2O3S2/c1-11-10-13(5-6-15(11)21-3)14-8-9-17-18(14)23(19,20)16-7-4-12(2)22-16/h4-10H,1-3H3
ATCYHWIAZSQYNB-UHFFFAOYSA-N
COC1=C(C)C=C(C=C1)C1=CC=NN1[S](=O)(=O)C1=CC=C(C)S1
C16H16N2O3S2
null
null
5-(4-methoxy-3-methylphenyl)-1-[(5-methylthiophen-2-yl)sulfonyl]-1H-pyrazole
null
null
null
InChI=1S/C30H41N7O6S/c1-18(2)43-30(42)26(13-12-22(40)17-34-31)36-28(41)25(11-7-8-14-32-19(3)38)37-29(44)27(35-20(4)39)15-21-16-33-24-10-6-5-9-23(21)24/h5-6,9-10,16-18,25-27,33H,7-8,11-15H2,1-4H3,(H,32,38)(H,35,39)(H,36,41)(H,37,44)/t25-,26-,27-/m0/s1
ATDBYXGPYNABBZ-QKDODKLFSA-N
CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCCCNC(C)=O)NC(=S)[C@H](CC1=CNC2=CC=CC=C12)NC(C)=O
C30H41N7O6S
null
null
propan-2-yl (2S)-6-diazo-2-[(2S)-6-acetamido-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanethioamido]hexanamido]-5-oxohexanoate
null
null
null
InChI=1S/C24H27N3O3S/c1-6-15-9-10-16-17(12-15)14(4)11-19(31-5)21(16)22-23(30-20(28)7-2)18(13-25)26-27(8-3)24(22)29/h9-10,12,14H,6-8,11H2,1-5H3
ATDGNUBFUJMEJE-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(=O)CC)=C(C1=O)C1=C(CC(C)C2=CC(CC)=CC=C12)SC
C24H27N3O3S
null
null
3-cyano-1-ethyl-5-[6-ethyl-4-methyl-2-(methylsulfanyl)-3,4-dihydronaphthalen-1-yl]-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C15H14N2O/c1-10-6-3-4-8-12(10)17-13-9-5-7-11(2)14(13)16-15(17)18/h3-9H,1-2H3,(H,16,18)
ATDHKSAFNBHYTL-UHFFFAOYSA-N
CC1=C2C(=CC=C1)N(C(=O)N2)C3=CC=CC=C3C
C15H14N2O
CC1=C2C(=CC=C1)N(C(=O)N2)C3=CC=CC=C3C
7-methyl-3-(2-methylphenyl)-1H-benzimidazol-2-one
4-methyl-1-(2-methylphenyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
null
null
null
InChI=1S/C16H23ClO/c1-3-5-7-13(8-6-4-2)16(18)14-9-11-15(17)12-10-14/h7,9-12,16,18H,3-6,8H2,1-2H3/b13-7-/t16-/m1/s1
ATDHWLFZNPHLPJ-VXXVJXPCSA-N
CCCC\C(=C\CCC)[C@@H](O)C1=CC=C(Cl)C=C1
C16H23ClO
CCCCC(=CCCC)C(O)C1=CC=C(Cl)C=C1
null
(1R,2Z)-2-butyl-1-(4-chlorophenyl)hex-2-en-1-ol
null
null
null
InChI=1S/C25H31N3O3/c29-23(16-26-22-14-20-5-1-2-6-21(20)15-22)17-27-25(31)19-9-7-18(8-10-19)13-24(30)28-11-3-4-12-28/h1-2,5-10,22-23,26,29H,3-4,11-17H2,(H,27,31)/t23-/m0/s1
ATDJWPKROKDXDL-QHCPKHFHSA-N
C1CCN(C1)C(=O)CC2=CC=C(C=C2)C(=O)NC[C@H](CNC3CC4=CC=CC=C4C3)O
C25H31N3O3
C1CCN(C1)C(=O)CC2=CC=C(C=C2)C(=O)NCC(CNC3CC4=CC=CC=C4C3)O
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
N-[(2S)-3-[(2,3-dihydro-1H-inden-2-yl)amino]-2-hydroxypropyl]-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzamide
null
{"wo":1}
null
InChI=1S/C24H28N8O6S2/c1-25-14-17-18(9-7-10-19(17)38-3)32-21(29-24(31-32)39(4,34)35)22(33)30-23-27-12-15(13-28-23)16-8-5-6-11-20(16)40(36,37)26-2/h5-13,21,25-26H,14H2,1-4H3,(H,29,31)(H,27,28,30,33)
ATDMMQPHVFNWOZ-UHFFFAOYSA-N
CNCC1=C(C=CC=C1OC)N1N=C(NC1C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)[S](=O)(=O)NC)[S](C)(=O)=O
C24H28N8O6S2
null
null
3-methanesulfonyl-1-{3-methoxy-2-[(methylamino)methyl]phenyl}-N-{5-[2-(methylsulfamoyl)phenyl]pyrimidin-2-yl}-4,5-dihydro-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C14H11Cl2NO2.C3H9NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-3(5)2-4/h1-7,17H,8H2,(H,18,19);3,5H,2,4H2,1H3/t;3-/m.0/s1
ATDODYQWCVNEQG-HVDRVSQOSA-N
C[C@H](O)CN.OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1
C17H20Cl2N2O3
null
null
(2S)-1-aminopropan-2-ol; 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
null
null
null
InChI=1S/C25H16F5N9O3S/c1-2-43(41,42)22-20(39-21(40)18-5-3-16(7-14(18)9-34-39)24(26,27)25(28,29)30)36-23-33-8-15(11-37(22)23)19-6-4-17(10-32-19)38-13-31-12-35-38/h3-13H,2H2,1H3
ATDREYDGBLSZTJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1=CC=C(C=N1)N1C=NC=N1)N1N=CC2=CC(=CC=C2C1=O)C(F)(F)C(F)(F)F
C25H16F5N9O3S
null
null
2-[3-(ethanesulfonyl)-6-[5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]imidazo[1,2-a]pyrimidin-2-yl]-6-(1,1,2,2,2-pentafluoroethyl)-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C47H66N6O5SSi/c1-32(33-21-15-12-16-22-33)38(42(55)51-36(31-37(54)57-11)44-50-28-30-59-44)52-43(56)40(46(5,6)7)53-41(39(48)45(2,3)4)49-27-29-58-60(47(8,9)10,34-23-17-13-18-24-34)35-25-19-14-20-26-35/h12-26,28,30,32,36,38-40H,27,29,31,48H2,1-11H3,(H,49,53)(H,51,55)(H,52,56)/t32-,36+,38-,39+,40+/m0/s1
ATDRPGRMHBXBTB-XUSKWSSCSA-N
COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=NCCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)[C@@H](N)C(C)(C)C)C(C)(C)C)[C@@H](C)C1=CC=CC=C1)C1=NC=CS1
C47H66N6O5SSi
null
null
methyl (3R)-3-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-N'-{2-[(tert-butyldiphenylsilyl)oxy]ethyl}-3,3-dimethylbutanimidamido]-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoate
null
null
null
InChI=1S/C56H38O6/c57-55(58)49-15-7-5-13-45(49)33-61-51-27-23-43-31-41(39-19-17-35-9-1-3-11-37(35)29-39)21-25-47(43)53(51)54-48-26-22-42(40-20-18-36-10-2-4-12-38(36)30-40)32-44(48)24-28-52(54)62-34-46-14-6-8-16-50(46)56(59)60/h1-32H,33-34H2,(H,57,58)(H,59,60)
ATDSEZRHPVJOQD-UHFFFAOYSA-N
OC(=O)C1=C(COC2=C(C3=C(C=C2)C=C(C=C3)C2=CC3=C(C=CC=C3)C=C2)C2=C(OCC3=C(C=CC=C3)C(O)=O)C=CC3=C2C=CC(=C3)C2=CC3=C(C=CC=C3)C=C2)C=CC=C1
C56H38O6
null
null
2-{[(5-{6-[(2-carboxyphenyl)methoxy]-[2,2'-binaphthalen]-5-yl}-[2,2'-binaphthalen]-6-yl)oxy]methyl}benzoic acid
null
null
null
InChI=1S/C17H11ClF3N3O2/c18-10-7-23-15(24-8-10)26-13-3-1-2-11-12(25)6-16(9-22,14(11)13)4-5-17(19,20)21/h1-3,7-8H,4-6H2
ATDSFOFBTHSTKX-UHFFFAOYSA-N
FC(F)(F)CCC1(CC(=O)C2=CC=CC(OC3=NC=C(Cl)C=N3)=C12)C#N
C17H11ClF3N3O2
null
null
7-[(5-chloropyrimidin-2-yl)oxy]-3-oxo-1-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-indene-1-carbonitrile
null
null
null
InChI=1S/C23H26N4O2/c28-15-25-20-7-5-18(6-8-20)23(29)27-11-9-26(10-12-27)22-21(17-3-4-17)13-19(14-24-22)16-1-2-16/h5-8,13-17H,1-4,9-12H2,(H,25,28)
ATDWKFUUSXNZGW-UHFFFAOYSA-N
C1CC1C2=CC(=C(N=C2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)NC=O)C5CC5
C23H26N4O2
C1CC1C2=CC(=C(N=C2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)NC=O)C5CC5
N-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]formamide
N-{4-[4-(3,5-dicyclopropylpyridin-2-yl)piperazine-1-carbonyl]phenyl}formamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001976","CHEMONTID:0003359","CHEMONTID:0000285","CHEMONTID:0000178","CHEMONTID:0003282","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:000...
{"jp":3,"ep":1,"ca":1,"us":2}
null
InChI=1S/C39H67N15O13/c1-17(2)10-23(33(61)52-25(12-27(40)57)32(60)48-19(5)38(66)67)51-34(62)24(11-21-13-44-16-47-21)49-28(58)14-46-37(65)30(18(3)4)54-31(59)22(8-7-9-45-39(42)43)50-35(63)26(15-55)53-36(64)29(41)20(6)56/h13,16-20,22-26,29-30,55-56H,7-12,14-15,41H2,1-6H3,(H2,40,57)(H,44,47)(H,46,65)(H,48,60)(H,49,58)(H,50...
ATDXQAIGRKVING-ICUBCQCDSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(O)=O
C39H67N15O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]propanoic acid
null
null
null
InChI=1S/C17H21NO2S/c1-5-8-14-18(16(7-3)9-6-2)21(19,20)17-12-10-15(4)11-13-17/h6-7,10-13,16H,2-3,9,14H2,1,4H3
ATDZLNFNPLGSQY-UHFFFAOYSA-N
CC#CCN(C(CC=C)C=C)S(=O)(=O)C1=CC=C(C=C1)C
C17H21NO2S
CC#CCN(C(CC=C)C=C)S(=O)(=O)C1=CC=C(C=C1)C
N-but-2-ynyl-N-hexa-1,5-dien-3-yl-4-methylbenzenesulfonamide
N-(but-2-yn-1-yl)-N-(hexa-1,5-dien-3-yl)-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C10H15.C5H10N.2CO.W/c1-6-7(2)9(4)10(5)8(6)3;1-4-6(3)5-2;2*1-2;/h1-5H3;4-5H2,1-2H3;;;/q-1;-3;;;+4
ATDZNZSUZNVCRO-UHFFFAOYSA-N
[C]12(C)=[C]3([C]4(=[C]5(C)[W+4]134(C#[O])(C#[O])(#[C-3]N(CC)CC)[C-]25C)C)C
C17H25NO2W
[C]12(C)=[C]3([C]4(=[C]5(C)[W+4]134(C#[O])(C#[O])(#[C-3]N(CC)CC)[C-]25C)C)C
null
[1,1-bis(hydroxymethyl)-2,3,4,5,6-pentamethyl-1-tungstapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-diene-1,1,1,1-tetrakis(ylium)-2-uid-1-ylidyne](diethylamino)methanetriuide
null
null
null
InChI=1S/C24H40BCl2PSi/c1-19(2)28(20(3)4)24-18-12-11-17-23(24)25(29(28,26)27,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h11-12,17-22H,5-10,13-16H2,1-4H3
ATEABXLNGNZXCE-UHFFFAOYSA-N
CC(C)[P+]1(C(C)C)C2=CC=CC=[C-]2[B+3]([CH-]2CCCCC2)([CH-]2CCCCC2)[Si-]1(Cl)Cl
C24H40BCl2PSi
CC(C)[P+]1(C(C)C)C2=CC=CC=[C-]2[B+3]([CH-]2CCCCC2)([CH-]2CCCCC2)[Si-]1(Cl)Cl
null
2,2-dichloro-3,3-bis(cyclohexan-1-uid-1-yl)-1,1-bis(propan-2-yl)-2,3-dihydro-1H-1,2λ³,3λ⁷-benzophosphasilaborol-1-ium-3,3,3-tris(ylium)-2,3a-diuide
null
null
null
InChI=1S/C18H20N2S/c1-6-15-12-20-17(21-15)16(10-18(3,4)5)13(2)14-8-7-9-19-11-14/h1,7-13H,2-5H3
ATEIRIFYNDSBIF-UHFFFAOYSA-N
CC(C(=CC(C)(C)C)C1=NC=C(S1)C#C)C1=CN=CC=C1
C18H20N2S
null
null
3-[3-(5-ethynyl-1,3-thiazol-2-yl)-5,5-dimethylhex-3-en-2-yl]pyridine
null
null
null
InChI=1S/C25H20ClN3O2/c1-14-9-17(16-3-5-19(26)6-4-16)10-15(2)23(14)24-22(30)12-18(25(24)31)11-20-21(13-27)29-8-7-28-20/h3-10,18,24H,11-12H2,1-2H3
ATEMCULWOAURAR-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1C(=O)CC(CC2=NC=CN=C2C#N)C1=O)C1=CC=C(Cl)C=C1
C25H20ClN3O2
null
null
3-[(3-{4'-chloro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-2,4-dioxocyclopentyl)methyl]pyrazine-2-carbonitrile
null
null
null
InChI=1S/C24H26F2N6O3/c1-5-15-8-7-9-18(32-24(33)30(3)28-29-32)17(15)14-35-20-11-10-16(12-21(20)34-4)31-19(23(25)26)13-27-22(31)6-2/h7-13,23H,5-6,14H2,1-4H3
ATEROYCYURXFCN-UHFFFAOYSA-N
CCC1=NC=C(C(F)F)N1C1=CC(OC)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1
C24H26F2N6O3
null
null
1-[2-({4-[5-(difluoromethyl)-2-ethyl-1H-imidazol-1-yl]-2-methoxyphenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H10N4O4/c1-4(14)13-5-6(15)10-8(16)11(2)7(5)12(3)9(13)17/h1-3H3,(H,10,15,16)
ATEVWPDYOLHRRA-UHFFFAOYSA-N
CC(=O)N1C2=C(N(C(=O)NC2=O)C)N(C1=O)C
C9H10N4O4
CC(=O)N1C2=C(N(C(=O)NC2=O)C)N(C1=O)C
7-acetyl-3,9-dimethylpurine-2,6,8-trione
7-acetyl-3,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
null
null
null
InChI=1S/C22H19F7N4O2/c1-12-7-8-32(10-12)15-6-3-13(9-16(15)35-22(27,28)29)11-33(14-4-5-14)20(34)17-18(21(24,25)26)30-31(2)19(17)23/h3,6-10,14H,4-5,11H2,1-2H3
ATEZLHDYIKTNGF-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=CC(OC(F)(F)F)=C(C=C2)N2C=CC(C)=C2)C2CC2)=C1F)C(F)(F)F
C22H19F7N4O2
CN1N=C(C(C(=O)N(CC2=CC(OC(F)(F)F)=C(C=C2)N2C=CC(C)=C2)C2CC2)=C1F)C(F)(F)F
null
N-cyclopropyl-5-fluoro-1-methyl-N-{[4-(3-methyl-1H-pyrrol-1-yl)-3-(trifluoromethoxy)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C28H35N5O7S/c29-26(33-14-15-39-19-33)21-8-6-20(7-9-21)24-16-22(40-30-24)17-28(36)10-12-32(13-11-28)18-25(27(34)35)31-41(37,38)23-4-2-1-3-5-23/h1-9,22,25,29,31,36H,10-19H2,(H,34,35)
ATEZWPGZZNXTLV-UHFFFAOYSA-N
OC(=O)C(CN1CCC(O)(CC2CC(=NO2)C2=CC=C(C=C2)C(=N)N2CCOC2)CC1)N[S](=O)(=O)C1=CC=CC=C1
C28H35N5O7S
OC(=O)C(CN1CCC(O)(CC2CC(=NO2)C2=CC=C(C=C2)C(=N)N2CCOC2)CC1)NS(=O)(=O)C1=CC=CC=C1
null
2-benzenesulfonamido-3-[4-hydroxy-4-({3-[4-(1,3-oxazolidine-3-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)piperidin-1-yl]propanoic acid
null
null
null
InChI=1S/C58H46N2Si/c1-61(2,3)49-34-32-47(33-35-49)59(45-21-9-5-10-22-45)48-25-17-18-41(38-48)42-30-36-56-52(39-42)53-40-44(31-37-57(53)60(56)46-23-11-6-12-24-46)58(43-19-7-4-8-20-43)54-28-15-13-26-50(54)51-27-14-16-29-55(51)58/h4-40H,1-3H3
ATFBNOKHFLZQFN-UHFFFAOYSA-N
C[Si](C)(C)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC(=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1
C58H46N2Si
null
null
N-phenyl-3-[9-phenyl-6-(9-phenyl-9H-fluoren-9-yl)-9H-carbazol-3-yl]-N-[4-(trimethylsilyl)phenyl]aniline
null
null
null
InChI=1S/C21H14ClF3N6O2/c1-33-19-16(31-11-27-20(22)30-31)10-26-17(29-19)13-7-3-5-9-15(13)28-18(32)12-6-2-4-8-14(12)21(23,24)25/h2-11H,1H3,(H,28,32)
ATFDHFAZKYPNKD-UHFFFAOYSA-N
COC1=NC(=NC=C1N1C=NC(Cl)=N1)C1=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1
C21H14ClF3N6O2
null
null
N-{2-[5-(3-chloro-1H-1,2,4-triazol-1-yl)-4-methoxypyrimidin-2-yl]phenyl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C26H30N8O2/c1-19-4-3-5-20(16-19)21-6-7-34(29-21)23-17-24(31-12-14-36-15-13-31)33-18-22(27-26(33)28-23)25(35)32-10-8-30(2)9-11-32/h3-7,16-18H,8-15H2,1-2H3
ATFNNRPAWPJOQG-UHFFFAOYSA-N
CN1CCN(CC1)C(=O)C1=CN2C(=N1)N=C(C=C2N1CCOCC1)N1C=CC(=N1)C1=CC(C)=CC=C1
C26H30N8O2
null
null
4-{7-[3-(3-methylphenyl)-1H-pyrazol-1-yl]-2-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyrimidin-5-yl}morpholine
null
null
null
InChI=1S/C26H29F4N7O/c1-36-23(33-34-35-36)19-13-20(26(28,29)30)15-21(14-19)31-24(38)32-25(7-8-25)9-11-37-10-6-17(16-37)12-18-4-2-3-5-22(18)27/h2-5,13-15,17H,6-12,16H2,1H3,(H2,31,32,38)
ATFNPVPUDXOIRF-UHFFFAOYSA-N
CN1N=NN=C1C1=CC(=CC(NC(=O)NC2(CCN3CCC(CC4=C(F)C=CC=C4)C3)CC2)=C1)C(F)(F)F
C26H29F4N7O
null
null
3-[1-(2-{3-[(2-fluorophenyl)methyl]pyrrolidin-1-yl}ethyl)cyclopropyl]-1-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-5-(trifluoromethyl)phenyl]urea
null
null
null
InChI=1S/C20H18ClN3O/c1-13-7-8-15-17(11-13)22-20-16(19(15)23-18(25)12-21)9-10-24(20)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,22,23,25)
ATFRKUVDKOWRMX-UHFFFAOYSA-N
CC1=CC=C2C(=C1)N=C1N(CCC1=C2NC(=O)CCl)C1=CC=CC=C1
C20H18ClN3O
CC1=CC2=C(C=C1)C(=C3CCN(C3=N2)C4=CC=CC=C4)NC(=O)CCl
2-chloro-N-(7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide
2-chloro-N-{7-methyl-1-phenyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-yl}acetamide
null
null
null
InChI=1S/C18H18FIO2/c19-15-8-6-13(7-9-15)17-11-18(21,10-16(12-20)22-17)14-4-2-1-3-5-14/h1-9,16-17,21H,10-12H2/t16-,17+,18-/m0/s1
ATFSMGHYAAJUGG-FFRIMDHNSA-N
O[C@]1(C[C@@H](CI)O[C@H](C1)C1=CC=C(F)C=C1)C1=CC=CC=C1
C18H18FIO2
null
null
(2R,4R,6S)-2-(4-fluorophenyl)-6-(iodomethyl)-4-phenyloxan-4-ol
null
null
null
InChI=1S/C5H6O4/c1-2-3(6)4(7)5(8)9-2/h2,4,7H,1H3
ATFVEBDTGKHBKE-UHFFFAOYSA-N
CC1C(=O)C(C(=O)O1)O
C5H6O4
CC1C(=O)C(C(=O)O1)O
3-hydroxy-5-methyloxolane-2,4-dione
3-hydroxy-5-methyloxolane-2,4-dione
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{"ca":1,"ep":2,"us":2,"wo":1}
null
InChI=1S/C26H17F6N3O2/c27-25(28,29)20-10-18(11-21(12-20)26(30,31)32)24-35(23(34-37-24)22-7-4-8-36-22)15-16-9-19(14-33-13-16)17-5-2-1-3-6-17/h1-14,24H,15H2
ATFXUTRJLZGWII-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CN=CC(=C2)CN3C(ON=C3C4=CC=CO4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
C26H17F6N3O2
C1=CC=C(C=C1)C2=CN=CC(=C2)CN3C(ON=C3C4=CC=CO4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
5-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)-4-[(5-phenyl-3-pyridinyl)methyl]-5H-1,2,4-oxadiazole
3-({5-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)-4,5-dihydro-1,2,4-oxadiazol-4-yl}methyl)-5-phenylpyridine
null
{"cn":2}
null
InChI=1S/C21H16N4O2/c1-13-24-20-18(21(26)25(13)23)17(14-8-4-2-5-9-14)16(12-22)19(27-20)15-10-6-3-7-11-15/h2-11,17H,23H2,1H3
ATFXWOJZHMGQDD-UHFFFAOYSA-N
CC1=NC2=C(C(C3=CC=CC=C3)C(C#N)=C(O2)C2=CC=CC=C2)C(=O)N1N
C21H16N4O2
null
null
3-amino-2-methyl-4-oxo-5,7-diphenyl-3H,4H,5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
null
null
null
InChI=1S/C19H21NO3/c1-19(2)17(13-5-9-15(22-3)10-6-13)20(18(19)21)14-7-11-16(23-4)12-8-14/h5-12,17H,1-4H3/t17-/m0/s1
ATFYRUSTGFGETD-KRWDZBQOSA-N
CC1([C@@H](N(C1=O)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)C
C19H21NO3
CC1(C(N(C1=O)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)C
(4S)-1,4-bis(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
(4S)-1,4-bis(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
{"alternativeParents":["CHEMONTID:0002200","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000170","intermediateNodes":[...
null
null
InChI=1S/C24H23F3N2O4/c1-3-23(4-2)12-14(17-7-5-15(24(25,26)27)10-20(17)33-23)9-21(30)28-16-6-8-19-18(11-16)29-22(31)13-32-19/h5-11H,3-4,12-13H2,1-2H3,(H,28,30)(H,29,31)/b14-9+
ATFZBBOFTWMYEM-NTEUORMPSA-N
CCC1(C/C(=C\C(=O)NC2=CC3=C(C=C2)OCC(=O)N3)/C4=C(O1)C=C(C=C4)C(F)(F)F)CC
C24H23F3N2O4
CCC1(CC(=CC(=O)NC2=CC3=C(C=C2)OCC(=O)N3)C4=C(O1)C=C(C=C4)C(F)(F)F)CC
(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
2-[(4E)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-ylidene]-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002108","CHEMONTID:0003410","CHEMONTID:0003282","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000...
{"ep":1,"ca":1}
null
InChI=1S/C24H31ClN4O3S/c1-5-13-33-21-26-16-27-29(21)14-24(30,22(2,3)4)20-19-7-6-12-23(19,32-28-20)15-31-18-10-8-17(25)9-11-18/h5,8-11,16,19,30H,1,6-7,12-15H2,2-4H3
ATGCDOOWEWMQNY-UHFFFAOYSA-N
CC(C)(C)C(O)(CN1N=CN=C1SCC=C)C1=NOC2(COC3=CC=C(Cl)C=C3)CCCC12
C24H31ClN4O3S
null
null
2-{6a-[(4-chlorophenoxy)methyl]-3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazol-3-yl}-3,3-dimethyl-1-[5-(prop-2-en-1-ylsulfanyl)-1H-1,2,4-triazol-1-yl]butan-2-ol
null
null
null
InChI=1S/C19H14N4O.ClH/c20-11-15-9-7-12-6-8-14(18(24)23-19(21)22)10-16(12)17(15)13-4-2-1-3-5-13;/h1-10H,(H4,21,22,23,24);1H
ATGDLRLKSBHMTO-UHFFFAOYSA-N
Cl.NC(=N)NC(=O)C1=CC2=C(C=C1)C=CC(C#N)=C2C1=CC=CC=C1
C19H15ClN4O
null
null
N-carbamimidoyl-7-cyano-8-phenylnaphthalene-2-carboxamide hydrochloride
null
null
null
InChI=1S/C3H9N.2CH2O2.Cd.H2O/c1-4(2)3;2*2-1-3;;/h1-3H3;2*1H,(H,2,3);;1H2/q;;;+2;/p-2
ATGFABLVJANKJS-UHFFFAOYSA-L
C[N](C)(C)[Cd++]123([OH2])[O-]C=[O]1.[O-]2C=[O]3
C5H13CdNO5
null
null
{4-hydroxy-1λ³-oxa-3λ³-oxa-5λ³-oxa-7λ³-oxa-4-cadmaspiro[3.3]hepta-2,6-diene-4,4-bis(ylium)-1,5-diid-4-yl}trimethylaminyl
null
null
null
InChI=1S/C20H16F2N4O/c21-16-7-6-15(10-17(16)22)27-14-4-1-12(2-5-14)11-24-20-25-18-8-3-13(23)9-19(18)26-20/h1-10H,11,23H2,(H2,24,25,26)
ATGFWAYFKMOAIB-UHFFFAOYSA-N
NC1=CC=C2N=C(NCC3=CC=C(OC4=CC(F)=C(F)C=C4)C=C3)NC2=C1
C20H16F2N4O
C1=CC(=CC=C1CNC2=NC3=C(N2)C=C(C=C3)N)OC4=CC(=C(C=C4)F)F
2-N-[[4-(3,4-difluorophenoxy)phenyl]methyl]-3H-benzimidazole-2,5-diamine
N2-{[4-(3,4-difluorophenoxy)phenyl]methyl}-1H-1,3-benzodiazole-2,6-diamine
null
{"wo":1}
null
InChI=1S/C35H54O14/c1-37-9-11-40-13-16-43-21-24-47-32-27-31(35(36)39-3)28-33(48-25-22-44-17-14-41-12-10-38-2)34(32)49-26-23-45-18-15-42-19-20-46-29-30-7-5-4-6-8-30/h4-8,27-28H,9-26,29H2,1-3H3
ATGLXYAMJSVGDT-UHFFFAOYSA-N
COCCOCCOCCOC1=CC(=CC(=C1OCCOCCOCCOCC2=CC=CC=C2)OCCOCCOCCOC)C(=O)OC
C35H54O14
COCCOCCOCCOC1=CC(=CC(=C1OCCOCCOCCOCC2=CC=CC=C2)OCCOCCOCCOC)C(=O)OC
methyl 3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]benzoate
methyl 4-(2-{2-[2-(benzyloxy)ethoxy]ethoxy}ethoxy)-3,5-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})benzoate
null
null
null
InChI=1S/C12H10N4O3S/c13-8-2-1-3-10(6-8)20(17,18)16-9-4-5-11-12(7-9)15-19-14-11/h1-7,16H,13H2
ATGRBOFUTRYFBT-UHFFFAOYSA-N
NC1=CC=CC(=C1)[S](=O)(=O)NC1=CC2=NON=C2C=C1
C12H10N4O3S
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC3=NON=C3C=C2)N
3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide
3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0001930","CHEMONTID:0004233","CHEMONTID:0000284","CHEMONTID:0001585","CHEMONTID:0004144","CHEMONTID:0002056","CHEMONTID:0003137","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001925","...
{"ca":1,"us":1}
null
InChI=1S/C19H19ClN2O4S/c1-14-3-9-19(10-4-14)27(24,25)22-12-18(26-15(2)23)11-21(13-22)17-7-5-16(20)6-8-17/h3-10,12H,11,13H2,1-2H3
ATGWWGHTXWRXQR-UHFFFAOYSA-N
CC(=O)OC1=CN(CN(C1)C1=CC=C(Cl)C=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C19H19ClN2O4S
null
null
3-(4-chlorophenyl)-1-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydropyrimidin-5-yl acetate
null
null
null
InChI=1S/C24H29BrFN5O3/c1-5-6-7-13-34-27-23(16(2)3)17-11-12-22(20(26)14-17)33-15-18-19(25)9-8-10-21(18)31-24(32)30(4)28-29-31/h8-12,14,16H,5-7,13,15H2,1-4H3
ATGXBHXRUQULES-UHFFFAOYSA-N
CCCCCON=C(C(C)C)C1=CC(F)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C24H29BrFN5O3
null
null
1-{3-bromo-2-[(2-fluoro-4-{2-methyl-1-[(pentyloxy)imino]propyl}phenoxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null