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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/C14H22O2/c1-12(13-9-5-4-6-10-13)8-7-11-14(2,3)16-15/h4-6,9-10,12,15H,7-8,11H2,1-3H3
ABEZUYOTSHHIDD-UHFFFAOYSA-N
CC(CCCC(C)(C)OO)C1=CC=CC=C1
C14H22O2
CC(CCCC(C)(C)OO)C1=CC=CC=C1
(6-hydroperoxy-6-methylheptan-2-yl)benzene
2-methyl-6-phenylheptane-2-peroxol
{"alternativeParents":["CHEMONTID:0002676","CHEMONTID:0004582","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety","Hydroperoxide","Alkyl hydroperoxide","Peroxol"...
null
null
InChI=1S/C27H25F2NS2/c1-2-5-19-8-12-22(13-9-19)31-17-16-27(30-25-18-21(28)11-14-24(25)29)32-26-15-10-20-6-3-4-7-23(20)26/h3-4,6-9,11-14,16-18,26H,2,5,10,15H2,1H3/b17-16+,30-27?
ABFBVOXPMKWQDX-BYZWBWQQSA-N
CCCC1=CC=C(S\C=C\C(SC2CCC3=CC=CC=C23)=NC2=C(F)C=CC(F)=C2)C=C1
C27H25F2NS2
null
null
(2E)-N-(2,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-1-ylsulfanyl)-3-[(4-propylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H28O3S/c1-17(2)9-6-10-18(3,4)19(17,21)11-7-14-8-12-23-13-15(14)16(20)22-5/h21H,6,8-10,12-13H2,1-5H3
ABFCYKUWEVQBKM-UHFFFAOYSA-N
COC(=O)C1=C(CCSC1)C#CC1(O)C(C)(C)CCCC1(C)C
C19H28O3S
null
null
methyl 4-[2-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)ethynyl]-5,6-dihydro-2H-thiopyran-3-carboxylate
null
null
null
InChI=1S/C22H28Cl2N2O3/c1-5-6-9-22(3,4)19-18(20(23)25-26-21(19)24)17-8-7-16(14-15(17)2)29-13-12-28-11-10-27/h5,7-8,14,27H,1,6,9-13H2,2-4H3
ABFDUYPEIWHJSP-UHFFFAOYSA-N
CC1=C(C=CC(OCCOCCO)=C1)C1=C(Cl)N=NC(Cl)=C1C(C)(C)CCC=C
C22H28Cl2N2O3
null
null
2-(2-{4-[3,6-dichloro-5-(2-methylhex-5-en-2-yl)pyridazin-4-yl]-3-methylphenoxy}ethoxy)ethan-1-ol
null
null
null
InChI=1S/C21H20BrN3O3/c1-4-17(26)28-20-12(3)24-25(5-2)21(27)19(20)18-15-8-6-13(11-23)10-14(15)7-9-16(18)22/h6,8,10H,4-5,7,9H2,1-3H3
ABFJMTGQQJNJJO-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)CC)=C(C1=O)C1=C(Br)CCC2=CC(=CC=C12)C#N
C21H20BrN3O3
null
null
5-(2-bromo-6-cyano-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C17H20N2O2/c1-2-21-17(20)16(12-18)11-14-7-3-4-8-15(14)13-19-9-5-6-10-19/h3-4,7-8,11H,2,5-6,9-10,13H2,1H3
ABFLDOLAOYWMFQ-UHFFFAOYSA-N
CCOC(=O)C(=CC1=C(CN2CCCC2)C=CC=C1)C#N
C17H20N2O2
null
null
ethyl 2-cyano-3-{2-[(pyrrolidin-1-yl)methyl]phenyl}prop-2-enoate
null
null
null
InChI=1S/C54H38N4/c1-37-53(55-58-52(39-15-5-2-6-16-39)36-42-17-11-12-22-47(42)54(37)58)40-27-32-46(33-28-40)56(43-18-7-3-8-19-43)45-30-25-38(26-31-45)41-29-34-51-49(35-41)48-23-13-14-24-50(48)57(51)44-20-9-4-10-21-44/h2-36H,1H3
ABFLNPMZUUIUQN-UHFFFAOYSA-N
CC1=C2N(N=C1C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C3N(C4=CC=CC=C4C3=C1)C1=CC=CC=C1)C(=CC1=CC=CC=C21)C1=CC=CC=C1
C54H38N4
CC1=C2C3=CC=CC=C3C=C(N2N=C1C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=CC=C(C=C6)C7=CC8=C(C=C7)N(C9=CC=CC=C98)C1=CC=CC=C1)C1=CC=CC=C1
N-[4-(1-methyl-5-phenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
4-{1-methyl-5-phenylpyrazolo[3,2-a]isoquinolin-2-yl}-N-phenyl-N-[4-(9-phenyl-9H-carbazol-3-yl)phenyl]aniline
{"alternativeParents":["CHEMONTID:0002457","CHEMONTID:0000210","CHEMONTID:0002317","CHEMONTID:0002334","CHEMONTID:0002019","CHEMONTID:0002566","CHEMONTID:0000304","CHEMONTID:0002497","CHEMONTID:0000284","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002651","intermediateNodes":[...
{"wo":1}
null
InChI=1S/C10H14.C6N4/c1-2-4-10-7-5-9(3-1)6-8-10;7-1-5(2-8)6(3-9)4-10/h5-10H,1-4H2;
ABFMLUYYWNRGLL-UHFFFAOYSA-N
N#CC(C#N)=C(C#N)C#N.C1CCC2C=CC(C1)C=C2
C16H14N4
null
null
bicyclo[4.2.2]deca-7,9-diene; eth-1-ene-1,1,2,2-tetracarbonitrile
null
null
null
InChI=1S/C34H37F4N5O7S2/c1-32(13-14-32)52(47,48)43-31(46)33-17-19(33)8-6-4-3-5-7-9-26(44)39-21(29(45)42-33)12-15-50-24-16-22(30-41-25(18-51-30)34(36,37)38)40-28-20(24)10-11-23(49-2)27(28)35/h6,8,10-11,16,18-19,21H,3-5,7,9,12-15,17H2,1-2H3,(H,39,44)(H,42,45)(H,43,46)/b8-6-/t19-,21+,33-/m1/s1
ABFMVOTXMCLAMV-QZEIDVDWSA-N
[H][C@@]12C[C@]1(NC(=O)[C@H](CCOC1=CC(=NC3=C1C=CC(OC)=C3F)C1=NC(=CS1)C(F)(F)F)NC(=O)CCCCC\C=C/2)C(=O)N[S](=O)(=O)C1(C)CC1
C34H37F4N5O7S2
null
null
(1R,4S,12Z,14S)-4-[2-({8-fluoro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)ethyl]-N-[(1-methylcyclopropyl)sulfonyl]-3,6-dioxo-2,5-diazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
null
null
null
InChI=1S/C21H20ClN5O4S/c1-12-8-18(15(22)9-13(12)16-11-31-20(23-16)29-3)30-10-14-17(6-5-7-19(14)32-4)27-21(28)26(2)24-25-27/h5-9,11H,10H2,1-4H3
ABFQINQYWRTWAF-UHFFFAOYSA-N
COC1=NC(=CO1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1C
C21H20ClN5O4S
null
null
1-(2-{[2-chloro-4-(2-methoxy-1,3-oxazol-4-yl)-5-methylphenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H17Cl2F9N4O7/c1-19(41,22(31,32)33)17(39)43-16(15(38)36-42-2)44-18(40)34-14-11(7-3-4-7)13(21(28,29)30)35-37(14)12-9(23)5-8(6-10(12)24)20(25,26)27/h5-7,16,41H,3-4H2,1-2H3,(H,34,40)(H,36,38)
ABFVQDBPCDCTOF-UHFFFAOYSA-N
CONC(=O)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)OC(=O)C(C)(O)C(F)(F)F
C22H17Cl2F9N4O7
null
null
[({4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy](methoxycarbamoyl)methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
null
null
null
InChI=1S/C29H46N2O4/c1-6-10-15-31(20(5)11-7-2)26(32)19-30-18-24(23-13-12-22-14-16-35-25(22)17-23)27(29(33)34)28(30)21(8-3)9-4/h12-13,17,20-21,24,27-28H,6-11,14-16,18-19H2,1-5H3,(H,33,34)/t20?,24-,27-,28+/m1/s1
ABGAVJJXGVMOQG-UKAHNIKGSA-N
CCCCN(C(C)CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C(CC)CC)C(O)=O)C1=CC=C2CCOC2=C1
C29H46N2O4
null
null
(2S,3R,4S)-1-{[butyl(pentan-2-yl)carbamoyl]methyl}-4-(2,3-dihydro-1-benzofuran-6-yl)-2-(pentan-3-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C20H20O6/c1-23-15-10-11-8-9-14(21)12-6-5-7-13(20(22)26-4)17(12)16(11)19(25-3)18(15)24-2/h5-7,10H,8-9H2,1-4H3
ABGBVMBJOIPQML-UHFFFAOYSA-N
COC(=O)C1=C2C(=CC=C1)C(=O)CCC1=CC(OC)=C(OC)C(OC)=C21
C20H20O6
COC1=C(C(=C2C(=C1)CCC(=O)C3=C2C(=CC=C3)C(=O)OC)OC)OC
methyl 1,2,3-trimethoxy-7-oxo-5,6-dihydrodibenzo[3,5-a:1',3'-d][7]annulene-11-carboxylate
methyl 13,14,15-trimethoxy-8-oxotricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,4,6,11,13-hexaene-3-carboxylate
null
null
null
InChI=1S/C21H19ClN2O4/c1-27-21(26)17(12-15-8-4-2-5-9-15)24(14-16-10-6-3-7-11-16)20(25)18-13-19(22)23-28-18/h2-11,13,17H,12,14H2,1H3
ABGDIMYEDRGDTP-UHFFFAOYSA-N
COC(=O)C(CC1=CC=CC=C1)N(CC1=CC=CC=C1)C(=O)C1=CC(Cl)=NO1
C21H19ClN2O4
null
null
methyl 2-[N-benzyl-1-(3-chloro-1,2-oxazol-5-yl)formamido]-3-phenylpropanoate
null
null
null
InChI=1S/C34H29Cl2N3/c1-19-8-6-9-20(2)31(19)38-34-30(24-12-14-25(35)15-13-24)27-18-37-29-16-23(5)28(36)17-26(29)33(27)39(34)32-21(3)10-7-11-22(32)4/h6-18,38H,1-5H3
ABGFQNWMFYGQTR-UHFFFAOYSA-N
CC1=CC=CC(C)=C1NC1=C(C2=C(N1C1=C(C)C=CC=C1C)C1=CC(Cl)=C(C)C=C1N=C2)C1=CC=C(Cl)C=C1
C34H29Cl2N3
CC1=CC=CC(C)=C1NC1=C(C2=C(N1C1=C(C)C=CC=C1C)C1=CC(Cl)=C(C)C=C1N=C2)C1=CC=C(Cl)C=C1
null
8-chloro-3-(4-chlorophenyl)-N,1-bis(2,6-dimethylphenyl)-7-methyl-1H-pyrrolo[3,2-c]quinolin-2-amine
null
null
null
InChI=1S/C21H17ClN2OS2/c22-21-10-8-18(27-21)14-25-24-19(12-16-2-1-11-23-13-16)20-9-7-17(26-20)6-5-15-3-4-15/h1-2,7-11,13,15H,3-4,12,14H2
ABGGRGAWDWXZSE-UHFFFAOYSA-N
ClC1=CC=C(CON=C(CC2=CN=CC=C2)C2=CC=C(S2)C#CC2CC2)S1
C21H17ClN2OS2
null
null
[(5-chlorothiophen-2-yl)methoxy]({1-[5-(2-cyclopropylethynyl)thiophen-2-yl]-2-(pyridin-3-yl)ethylidene})amine
null
null
null
InChI=1S/C13H20O3/c1-8-10-7-9(12(2,3)4)5-6-13(10,15)16-11(8)14/h9,15H,5-7H2,1-4H3/t9-,13-/m0/s1
ABGQDXHEPONMMP-XLQFWJNKSA-N
CC1=C2C[C@H](CC[C@]2(O)OC1=O)C(C)(C)C
C13H20O3
null
null
(5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
null
null
null
InChI=1S/C126H204N42O38S/c1-11-62(8)99(120(202)155-75(34-38-92(131)175)107(189)161-82(49-65-27-29-67(172)30-28-65)111(193)157-78(123(205)206)25-18-44-143-126(139)140)166-115(197)81(48-61(6)7)159-116(198)86(56-169)165-117(199)87(57-170)164-104(186)72(23-16-42-141-124(135)136)151-105(187)73(32-36-90(129)173)152-103(185)7...
ABGQZCAJPAJKIH-WXCQMYDJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNC(=O)...
C126H204N42O38S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-4-carboxybutanamido]acetamido}-3-carbamoylpropanamido]-4-methylpentanamido]propanamido]acetamido}-3-sulfanylpr...
null
null
null
InChI=1S/C20H14BrF3N6OS/c1-10-14(8-25-19(27-10)30-9-12(21)7-26-30)13-5-3-4-6-15(13)29-18(31)16-17(20(22,23)24)28-11(2)32-16/h3-9H,1-2H3,(H,29,31)
ABGRGCMZDRATJC-UHFFFAOYSA-N
CC1=NC(=C(S1)C(=O)NC1=C(C=CC=C1)C1=CN=C(N=C1C)N1C=C(Br)C=N1)C(F)(F)F
C20H14BrF3N6OS
null
null
N-{2-[2-(4-bromo-1H-pyrazol-1-yl)-4-methylpyrimidin-5-yl]phenyl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C18H13ClN4/c19-16-15-18(22-17(21-16)14-9-5-2-6-10-14)23(12-20-15)11-13-7-3-1-4-8-13/h1-10,12H,11H2
ABGRSMRFORNOOE-UHFFFAOYSA-N
C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3Cl)C4=CC=CC=C4
C18H13ClN4
C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3Cl)C4=CC=CC=C4
9-benzyl-6-chloro-2-phenylpurine
9-benzyl-6-chloro-2-phenyl-9H-purine
{"alternativeParents":["CHEMONTID:0001893","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000245","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C18H16F3N7O4S/c1-3-32-22-8-10-5-6-13-23-15(17(27(13)9-10)33(30,31)4-2)28-16(29)11-7-12(18(19,20)21)24-25-14(11)26-28/h5-9H,3-4H2,1-2H3,(H,25,26)
ABGSBTYUVKNAEK-UHFFFAOYSA-N
CCON=CC1=CN2C(C=C1)=NC(N1NC3=NN=C(C=C3C1=O)C(F)(F)F)=C2[S](=O)(=O)CC
C18H16F3N7O4S
CCON=CC1=CN2C(C=C1)=NC(N1NC3=NN=C(C=C3C1=O)C(F)(F)F)=C2S(=O)(=O)CC
null
2-[3-(ethanesulfonyl)-6-[(ethoxyimino)methyl]imidazo[1,2-a]pyridin-2-yl]-5-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-c]pyridazin-3-one
null
null
null
InChI=1S/C25H21BrFN5O2/c1-4-16-7-5-10-22(32-25(33)31(3)29-30-32)19(16)14-34-23-12-17(13-28)18(11-15(23)2)24-20(26)8-6-9-21(24)27/h5-12H,4,14H2,1-3H3
ABGSWLWTTZIJLI-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(C#N)=C(C=C1C)C1=C(Br)C=CC=C1F
C25H21BrFN5O2
null
null
2'-bromo-4-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-6'-fluoro-5-methyl-[1,1'-biphenyl]-2-carbonitrile
null
null
null
InChI=1S/C22H29Cl2N3O3/c23-19-5-3-17(15-20(19)24)4-6-21(29)27-12-8-22(30)26(13-14-27)10-2-1-9-25-11-7-18(28)16-25/h3-6,15,18,28H,1-2,7-14,16H2/b6-4+
ABGVJHFEOIESRB-GQCTYLIASA-N
C1CN(CC1O)CCCCN2CCN(CCC2=O)C(=O)/C=C/C3=CC(=C(C=C3)Cl)Cl
C22H29Cl2N3O3
C1CN(CC1O)CCCCN2CCN(CCC2=O)C(=O)C=CC3=CC(=C(C=C3)Cl)Cl
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxypyrrolidin-1-yl)butyl]-1,4-diazepan-5-one
1-[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxypyrrolidin-1-yl)butyl]-1,4-diazepan-5-one
null
{"ep":1}
null
InChI=1S/C20H14F5N3O2/c1-28-10-12(6-5-11-9-26-8-7-13(11)20(23,24)25)16(19(28)30)18(29)27-15-4-2-3-14(21)17(15)22/h2-4,7-9,12,16H,10H2,1H3,(H,27,29)
ABHFDCPSQWOGSI-UHFFFAOYSA-N
CN1CC(C#CC2=CN=CC=C2C(F)(F)F)C(C(=O)NC2=C(F)C(F)=CC=C2)C1=O
C20H14F5N3O2
null
null
N-(2,3-difluorophenyl)-1-methyl-2-oxo-4-{2-[4-(trifluoromethyl)pyridin-3-yl]ethynyl}pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C24H27BrN2O4/c1-8-15-9-10-16-12-13(2)11-14(3)17(16)18(15)19-20(21(25)26-27(7)22(19)28)30-23(29)31-24(4,5)6/h9-12H,8H2,1-7H3
ABHGEJOADARCRG-UHFFFAOYSA-N
CCC1=C(C2=C(C=C1)C=C(C)C=C2C)C1=C(OC(=O)OC(C)(C)C)C(Br)=NN(C)C1=O
C24H27BrN2O4
null
null
3-bromo-5-(2-ethyl-6,8-dimethylnaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C23H26F4N4O6/c1-21(2,3)36-20(34)30-29-18(32)12-5-6-15(8-12)28-19(33)22(23(25,26)27)11-17(31-37-22)13-7-14(24)10-16(9-13)35-4/h5-7,9-10,12,15H,8,11H2,1-4H3,(H,28,33)(H,29,32)(H,30,34)
ABHNTQXAXGBQEP-UHFFFAOYSA-N
COC1=CC(F)=CC(=C1)C1=NOC(C1)(C(=O)NC1CC(C=C1)C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F
C23H26F4N4O6
COC1=CC(F)=CC(=C1)C1=NOC(C1)(C(=O)NC1CC(C=C1)C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F
null
N-(4-{N'-[(tert-butoxy)carbonyl]hydrazinecarbonyl}cyclopent-2-en-1-yl)-3-(3-fluoro-5-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C21H18ClF2N3O2S/c1-2-30-6-5-29-20(28)9-16(13-3-4-14(10-25)18(23)7-13)17(11-26)15-8-19(24)21(22)27-12-15/h3-4,7-8,12,16-17H,2,5-6,9H2,1H3/t16-,17+/m0/s1
ABHSKUGWWDNMKA-DLBZAZTESA-N
CCSCCOC(=O)C[C@H]([C@H](C#N)C1=CN=C(Cl)C(F)=C1)C1=CC(F)=C(C=C1)C#N
C21H18ClF2N3O2S
null
null
2-(ethylsulfanyl)ethyl (3R,4S)-4-(6-chloro-5-fluoropyridin-3-yl)-4-cyano-3-(4-cyano-3-fluorophenyl)butanoate
null
null
null
InChI=1S/C21H25N3O6/c1-5-9-16(26)30-18-17(21(28)24(12-6-2)23-20(18)29-4)19(27)22-15-11-8-7-10-14(15)13(3)25/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,22,27)
ABHVANODDYMCEO-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)CCC)=C(C(=O)NC2=C(C=CC=C2)C(C)=O)C1=O
C21H25N3O6
null
null
5-[(2-acetylphenyl)carbamoyl]-3-methoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl butanoate
null
null
null
InChI=1S/C47H56N2O11/c1-4-25-55-46-41(49-33(3)51)45(57-29-37-23-15-8-16-24-37)43(39(59-46)31-54-27-35-19-11-6-12-20-35)60-47-40(48-32(2)50)44(56-28-36-21-13-7-14-22-36)42(52)38(58-47)30-53-26-34-17-9-5-10-18-34/h4-24,38-47,52H,1,25-31H2,2-3H3,(H,48,50)(H,49,51)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47+/m1/s1
ABHXMIPXEWVNOF-BVAIPBDMSA-N
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](COCC3=CC=CC=C3)O[C@@H](OCC=C)[C@H](NC(C)=O)[C@H]2OCC2=CC=CC=C2)O[C@H](COCC2=CC=CC=C2)[C@@H](O)[C@@H]1OCC1=CC=CC=C1
C47H56N2O11
CC(=O)NC1C(OC2C(COCC3=CC=CC=C3)OC(OCC=C)C(NC(C)=O)C2OCC2=CC=CC=C2)OC(COCC2=CC=CC=C2)C(O)C1OCC1=CC=CC=C1
null
N-[(2S,3R,4R,5S,6R)-4-(benzyloxy)-2-{[(2R,3S,4R,5R,6R)-4-(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamido-6-(prop-2-en-1-yloxy)oxan-3-yl]oxy}-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide
null
null
null
InChI=1S/C19H21F7N2O3S/c1-5-13-7-8-14(28-11-13)12(3)16(4,15(29)27-6-2)32(30,31)10-9-17(20,21)18(22,23)19(24,25)26/h1,7-8,11-12H,6,9-10H2,2-4H3,(H,27,29)
ABHYAUVKVYLPIL-UHFFFAOYSA-N
CCNC(=O)C(C)(C(C)C1=CC=C(C=N1)C#C)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C19H21F7N2O3S
null
null
N-ethyl-3-(5-ethynylpyridin-2-yl)-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)-2-methylbutanamide
null
null
null
InChI=1S/C23H19F2N7O5/c1-13-6-4-9-18(32-23(33)31(2)29-30-32)16(13)11-36-22(34-3)28-27-20(37-21(24)25)17-12-35-19-14(10-26)7-5-8-15(17)19/h4-9,12,21H,11H2,1-3H3
ABICOEJEHCXPHE-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=COC2=C(C=CC=C12)C#N
C23H19F2N7O5
null
null
3-[(difluoromethoxy)({[methoxy({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy})methylidene]amino}imino)methyl]-1-benzofuran-7-carbonitrile
null
null
null
InChI=1S/C16H9Cl2F3O5.C12H27N.Na/c17-9-1-2-11(12(18)6-9)7-3-8(13(14(22)23)15(24)25)5-10(4-7)26-16(19,20)21;1-4-7-10-13(11-8-5-2)12-9-6-3;/h1-6,13H,(H,22,23)(H,24,25);4-12H2,1-3H3;
ABIDBQQHZAJWBM-UHFFFAOYSA-N
[Na].CCCCN(CCCC)CCCC.OC(=O)C(C(O)=O)C1=CC(OC(F)(F)F)=CC(=C1)C1=C(Cl)C=C(Cl)C=C1
C28H36Cl2F3NNaO5
null
null
2-[2',4'-dichloro-5-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]propanedioic acid tributylamine sodium
null
null
null
InChI=1S/C19H18Cl4N2O3/c1-10-3-2-4-11(5-10)15-17(19(23)25-24-18(15)22)16-13(20)6-12(7-14(16)21)28-9-27-8-26/h4,6-7,10,26H,2-3,5,8-9H2,1H3
ABIDXDZCMAAZAM-UHFFFAOYSA-N
CC1CCC=C(C1)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCOCO)C=C1Cl
C19H18Cl4N2O3
null
null
({3,5-dichloro-4-[3,6-dichloro-5-(5-methylcyclohex-1-en-1-yl)pyridazin-4-yl]phenoxy}methoxy)methanol
null
null
null
InChI=1S/C5H10O2.Ag/c1-3-4(2)5(6)7;/h4H,3H2,1-2H3,(H,6,7);
ABIFOWIPJMVVCI-UHFFFAOYSA-N
CCC(C)C(=O)O.[Ag]
C5H10AgO2
CCC(C)C(=O)O.[Ag]
2-methylbutanoic acid;silver
2-methylbutanoic acid silver
{"alternativeParents":["CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004063","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000262","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000262","subst...
{"cn":2}
null
InChI=1S/C23H18N2O3S2/c1-2-25-16(18-12-7-13-29-18)14-24-21(23(25)28)22(27)20-17(26)10-6-11-19(20)30-15-8-4-3-5-9-15/h2-5,7-9,12-14H,1,6,10-11H2
ABIIUQYCPJBCHV-UHFFFAOYSA-N
C=CN1C(=O)C(=NC=C1C1=CC=CS1)C(=O)C1=C(CCCC1=O)SC1=CC=CC=C1
C23H18N2O3S2
null
null
1-ethenyl-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-6-(thiophen-2-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C52H32N2O2/c1-4-14-33(15-5-1)42-30-34(35-25-28-45-43(31-35)49-40-20-10-12-22-47(40)55-51(49)53(45)37-16-6-2-7-17-37)24-27-39(42)36-26-29-46-44(32-36)50-41-21-11-13-23-48(41)56-52(50)54(46)38-18-8-3-9-19-38/h1-32H
ABIMLXQPJZCFHZ-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1N(C1=CC=C(C=C21)C1=CC(C2=CC=CC=C2)=C(C=C1)C1=CC=C2N(C3=C(C4=CC=CC=C4O3)C2=C1)C1=CC=CC=C1)C1=CC=CC=C1
C52H32N2O2
null
null
10-phenyl-14-(6-{10-phenyl-8-oxa-10-azatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-1(9),2,4,6,11,13,15-heptaen-14-yl}-[1,1'-biphenyl]-3-yl)-8-oxa-10-azatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-1(9),2,4,6,11,13,15-heptaene
null
null
null
InChI=1S/C27H23F4N3O5/c1-3-38-21-11-16(12-22(33-21)39-26(30)31)18-14-34(2)25(37)27(18,23(35)15-7-5-4-6-8-15)24(36)32-20-10-9-17(28)13-19(20)29/h4-13,18,26H,3,14H2,1-2H3,(H,32,36)
ABIOVLYXAQLBDI-UHFFFAOYSA-N
CCOC1=NC(OC(F)F)=CC(=C1)C1CN(C)C(=O)C1(C(=O)NC1=C(F)C=C(F)C=C1)C(=O)C1=CC=CC=C1
C27H23F4N3O5
null
null
3-benzoyl-4-[2-(difluoromethoxy)-6-ethoxypyridin-4-yl]-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C25H19F2N3O4/c1-3-33-25(32)22(14-30)24(34-15(2)31)11-20(16-4-7-19(26)8-5-16)21(13-29)17-6-9-23(27)18(10-17)12-28/h4-10,20-21H,3,11H2,1-2H3/b24-22+/t20-,21-/m0/s1
ABIPNSSZGIZBIR-VFGCHVKFSA-N
CCOC(=O)C(\C#N)=C(/C[C@H]([C@@H](C#N)C1=CC(C#N)=C(F)C=C1)C1=CC=C(F)C=C1)OC(C)=O
C25H19F2N3O4
null
null
ethyl (2E,5R,6R)-3-(acetyloxy)-2,6-dicyano-6-(3-cyano-4-fluorophenyl)-5-(4-fluorophenyl)hex-2-enoate
null
null
null
InChI=1S/C22H26F3N3O5/c1-21(27-6-8-33-21)5-2-7-28-15(10-22(23,24)25)26-11-14(20(28)32)19(31)16-17(29)12-3-4-13(9-12)18(16)30/h11-13,27,29H,2-10H2,1H3
ABIRENSOXKYCHL-UHFFFAOYSA-N
CC1(CCCN2C(CC(F)(F)F)=NC=C(C(=O)C3=C(O)C4CCC(C4)C3=O)C2=O)NCCO1
C22H26F3N3O5
null
null
5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3-[3-(2-methyl-1,3-oxazolidin-2-yl)propyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H29FN4O2/c1-27-12-10-20(11-13-27)28(16-19-5-4-18(24)15-25-19)23(29)26-14-17-2-6-21(7-3-17)30-22-8-9-22/h2-7,15,20,22H,8-14,16H2,1H3,(H,26,29)
ABISKCRCWSKHNS-UHFFFAOYSA-N
CN1CCC(CC1)N(CC2=NC=C(C=C2)F)C(=O)NCC3=CC=C(C=C3)OC4CC4
C23H29FN4O2
CN1CCC(CC1)N(CC2=NC=C(C=C2)F)C(=O)NCC3=CC=C(C=C3)OC4CC4
3-[(4-cyclopropyloxyphenyl)methyl]-1-[(5-fluoropyridin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)urea
1-[(4-cyclopropoxyphenyl)methyl]-3-[(5-fluoropyridin-2-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
null
null
null
InChI=1S/C25H25F3N6O4/c1-5-18(22-21(36-6-2)16-11-7-8-13-20(16)38-22)29-30-23(25(26,27)28)37-14-17-15(3)10-9-12-19(17)34-24(35)33(4)31-32-34/h7-13H,5-6,14H2,1-4H3
ABITXNCLBZKKOG-UHFFFAOYSA-N
CCOC1=C(OC2=CC=CC=C12)C(CC)=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F
C25H25F3N6O4
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[1-(3-ethoxy-1-benzofuran-2-yl)propylidene]-2,2,2-trifluoroethanehydrazonate
null
null
null
InChI=1S/C48H57N3O.Pd/c1-43(2,3)28-23-32(27-20-21-34-33(22-27)39-35(48(15,16)47(34,13)14)24-29(26-49-39)44(4,5)6)40-36(25-28)52-42(51-40)31-19-17-18-30-37(45(7,8)9)41(46(10,11)12)50-38(30)31;/h17-21,23-26H,1-16H3;/q-2;+2
ABIUEDXNWXNHQL-UHFFFAOYSA-N
CC(C)(C)C1=C(C2=C3[N-]1[Pd++]14[C-]5=C(C=CC6=C5C5=C(C=C(C=[N]15)C(C)(C)C)C(C)(C)C6(C)C)C1=CC(=CC5=C1[N]4=C(O5)C3=CC=C2)C(C)(C)C)C(C)(C)C |c:6,13,15,20,39,41,50,52,t:4,11,18,22,37,45,(4.07,3.36,;5.18,4.6,;3.55,4.94,;4.66,6.17,;6.8,4.26,;7.42,2.87,;8.95,3.03,;9.23,4.52,;7.94,5.3,;6.47,7.94,;8.36,10.44,;9.89,10.67,;10.76,...
C48H57N3OPd
null
null
null
null
null
null
InChI=1S/C44H72N10O12/c1-10-25(8)37(54-35(57)20-45)43(64)47-21-36(58)49-29(15-22(2)3)39(60)48-26(9)38(59)50-32(19-34(46)56)42(63)52-30(16-23(4)5)40(61)51-31(17-24(6)7)41(62)53-33(44(65)66)18-27-11-13-28(55)14-12-27/h11-14,22-26,29-33,37,55H,10,15-21,45H2,1-9H3,(H2,46,56)(H,47,64)(H,48,60)(H,49,58)(H,50,59)(H,51,61)(H,5...
ABIUUJRUSGNEPL-FGIRJONJSA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C44H72N10O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]acetamido}-4-methylpentanamido]propanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C25H26N6/c1-17-3-2-4-18(13-17)30-19-5-6-22-21(14-19)25(8-11-26-12-9-25)15-31(22)24-20-7-10-27-23(20)28-16-29-24/h2-7,10,13-14,16,26,30H,8-9,11-12,15H2,1H3,(H,27,28,29)
ABIWBIKWTRUSRX-UHFFFAOYSA-N
CC1=CC(=CC=C1)NC2=CC3=C(C=C2)N(CC34CCNCC4)C5=NC=NC6=C5C=CN6
C25H26N6
CC1=CC(=CC=C1)NC2=CC3=C(C=C2)N(CC34CCNCC4)C5=NC=NC6=C5C=CN6
N-(3-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine
N-(3-methylphenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-dihydrospiro[indole-3,4'-piperidin]-5-amine
{"alternativeParents":["CHEMONTID:0004415","CHEMONTID:0000211","CHEMONTID:0000284","CHEMONTID:0003964","CHEMONTID:0003899","CHEMONTID:0001262","CHEMONTID:0002453","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"...
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C22H24N2O6/c1-3-13-28-20(26)21(29-15(2)25)30-22(27)24-12-11-23-19(24)14-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,21H,3,11-14H2,1-2H3
ABIYSKJQBZYUHE-UHFFFAOYSA-N
CCCOC(=O)C(OC(C)=O)OC(=O)N1CCN=C1CC1=CC=CC2=C1C=CC=C2
C22H24N2O6
null
null
propyl 2-(acetyloxy)-2-{2-[(naphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole-1-carbonyloxy}acetate
null
null
null
InChI=1S/C23H28F3N3O3/c1-22(2,3)32-21-18(27-10-11-28-21)15-29-12-8-16(9-13-29)19(30)14-17-6-4-5-7-20(17)31-23(24,25)26/h4-7,10-11,16H,8-9,12-15H2,1-3H3
ABIZPHGTXRQJRE-UHFFFAOYSA-N
CC(C)(C)OC1=NC=CN=C1CN2CCC(CC2)C(=O)CC3=CC=CC=C3OC(F)(F)F
C23H28F3N3O3
CC(C)(C)OC1=NC=CN=C1CN2CCC(CC2)C(=O)CC3=CC=CC=C3OC(F)(F)F
1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
1-(1-{[3-(tert-butoxy)pyrazin-2-yl]methyl}piperidin-4-yl)-2-[2-(trifluoromethoxy)phenyl]ethan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000067","CHEMONTID:0000195","CHEMONTID:0001118","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"de":1,"cn":1,"ep":3,"ca":1,"us":5}
null
InChI=1S/C35H42N2O8/c1-5-25(6-2)37(18-24-12-14-27(41-3)17-31(24)42-4)33(38)20-36-19-28(23-13-15-30-32(16-23)45-22-44-30)34(35(39)40)29(36)21-43-26-10-8-7-9-11-26/h7-17,25,28-29,34H,5-6,18-22H2,1-4H3,(H,39,40)/t28-,29+,34-/m1/s1
ABJFDDJGJNICIB-LZRJDNKJSA-N
CCC(CC)N(CC1=C(OC)C=C(OC)C=C1)C(=O)CN1C[C@@H]([C@H]([C@@H]1COC1=CC=CC=C1)C(O)=O)C1=CC=C2OCOC2=C1
C35H42N2O8
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-({[(2,4-dimethoxyphenyl)methyl](pentan-3-yl)carbamoyl}methyl)-2-(phenoxymethyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C31H50N2O7S/c1-6-29(4)14-24(30(5)17(2)9-11-31(18(3)27(29)38)12-10-22(36)26(30)31)40-25(37)16-41-23-13-19(7-8-21(23)35)33-28(39)20(32)15-34/h6,17-21,23-24,26-27,34-35,38H,1,7-16,32H2,2-5H3,(H,33,39)/t17-,18+,19-,20-,21-,23-,24-,26-,27+,29-,30+,31+/m1/s1
ABJJRYGMLMTDBN-RRZKDZJJSA-N
[H][C@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CS[C@@H]1C[C@@H](CC[C@H]1O)NC(=O)[C@H](N)CO
C31H50N2O7S
null
null
(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,⁸]tetradecan-6-yl 2-{[(1R,2R,5R)-5-[(2R)-2-amino-3-hydroxypropanamido]-2-hydroxycyclohexyl]sulfanyl}acetate
null
null
null
InChI=1S/C20H15N3/c1-2-11-18-15(6-1)7-3-9-17(18)14-22-23-19-12-4-8-16-10-5-13-21-20(16)19/h1-14,23H
ABJKIBKVYIRLFB-UHFFFAOYSA-N
N(N=CC1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C1N=CC=C2
C20H15N3
C1=CC=C2C(=C1)C=CC=C2C=NNC3=CC=CC4=C3N=CC=C4
N-(naphthalen-1-ylmethylideneamino)quinolin-8-amine
8-{2-[(naphthalen-1-yl)methylidene]hydrazin-1-yl}quinoline
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000113","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000116","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001253","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C14H11N5O/c15-8-14(9-16)18-20-11-13-6-7-19(17-13)10-12-4-2-1-3-5-12/h1-7H,10-11H2
ABJLTJGKEBEIRG-UHFFFAOYSA-N
N#CC(=NOCC1=NN(CC2=CC=CC=C2)C=C1)C#N
C14H11N5O
null
null
N-(1-benzyl-1H-pyrazol-3-yl)-1-cyanomethanecarbonimidoyl cyanide
null
null
null
InChI=1S/C30H29F3N2O6S2/c1-3-40-18-26-27(35-29(42-26)41-23-13-11-22(12-14-23)30(31,32)33)20-5-7-21(8-6-20)28(37)34-25(17-36)19-9-15-24(16-10-19)43(38,39)4-2/h5-16,25,36H,3-4,17-18H2,1-2H3,(H,34,37)/t25-/m0/s1
ABJMIWMIODWETE-VWLOTQADSA-N
CCOCC1=C(N=C(S1)OC2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(=O)N[C@@H](CO)C4=CC=C(C=C4)S(=O)(=O)CC
C30H29F3N2O6S2
CCOCC1=C(N=C(S1)OC2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(=O)NC(CO)C4=CC=C(C=C4)S(=O)(=O)CC
4-[5-(ethoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
N-[(1R)-1-[4-(ethanesulfonyl)phenyl]-2-hydroxyethyl]-4-[5-(ethoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide
null
null
null
InChI=1S/C14H7F3N6O/c15-14(16,17)13-20-12(23-24-13)11-19-10(21-22-11)8-3-4-9-7(6-8)2-1-5-18-9/h1-6H,(H,19,21,22)
ABJPFPSVFFPYOU-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NN=C(N1)C1=CC2=C(C=C1)N=CC=C2
C14H7F3N6O
null
null
6-{5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-1,2,4-triazol-3-yl}quinoline
null
null
null
InChI=1S/C23H19F6N3O3/c1-3-31(4-2)18-12-21(33)32(17-7-6-14(11-15(17)24)22(25,26)27)30-16(18)9-13-5-8-19-20(10-13)35-23(28,29)34-19/h5-8,10-12H,3-4,9H2,1-2H3
ABJQCFJRTVUDMT-UHFFFAOYSA-N
CCN(CC)C1=CC(=O)N(N=C1CC1=CC=C2OC(F)(F)OC2=C1)C1=C(F)C=C(C=C1)C(F)(F)F
C23H19F6N3O3
null
null
5-(diethylamino)-6-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C22H16F6N6O3S/c1-3-38(36,37)16-5-4-13(34-10-17(30-11-34)22(26,27)28)9-14(16)18-20(35)33(2)19(32-31-18)15-8-12(6-7-29-15)21(23,24)25/h4-11H,3H2,1-2H3
ABJRQVGOTNGWNP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(C=C1)N1C=NC(=C1)C(F)(F)F)C1=NN=C(N(C)C1=O)C1=CC(=CC=N1)C(F)(F)F
C22H16F6N6O3S
null
null
6-[2-(ethanesulfonyl)-5-[4-(trifluoromethyl)-1H-imidazol-1-yl]phenyl]-4-methyl-3-[4-(trifluoromethyl)pyridin-2-yl]-4,5-dihydro-1,2,4-triazin-5-one
null
null
null
InChI=1S/C24H39FN3O12PS/c1-14(2)39-17(31)15(3)27-41(36,37-9-10-42-20(33)22(4,5)12-29)38-13-24(11-25)18(32)23(6,35)19(40-24)28-8-7-16(30)26-21(28)34/h7-8,14-15,18-19,29,32,35H,9-13H2,1-6H3,(H,27,36)(H,26,30,34)/t15-,18-,19+,23+,24+,41?/m0/s1
ABJRTJVLOUAJKJ-CLDRFSKKSA-N
CC(C)OC(=O)[C@H](C)N[P](=O)(OCCSC(=O)C(C)(C)CO)OC[C@@]1(CF)O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(O)[C@@H]1O
C24H39FN3O12PS
CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)CO)OCC1(C(C(C(O1)N2C=CC(=O)NC2=O)(C)O)O)CF
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate
propan-2-yl (2S)-2-[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy}({2-[(3-hydroxy-2,2-dimethylpropanoyl)sulfanyl]ethoxy})phosphoryl)amino]propanoate
null
{"wo":3,"us":3}
null
InChI=1S/C36H37F3N4O2S/c1-5-22-8-7-9-23(6-2)32(22)43-31(16-21(3)4)28(34(44)42-26-14-15-27(42)19-40-18-26)17-29(35(43)45)33-41-30(20-46-33)24-10-12-25(13-11-24)36(37,38)39/h7-13,16-17,20,26-27,40H,5-6,14-15,18-19H2,1-4H3
ABKBQFLCDHAXRA-UHFFFAOYSA-N
CCC1=CC=CC(CC)=C1N1C(=O)C(=CC(C(=O)N2C3CCC2CNC3)=C1C=C(C)C)C1=NC(=CS1)C1=CC=C(C=C1)C(F)(F)F
C36H37F3N4O2S
null
null
5-{3,8-diazabicyclo[3.2.1]octane-8-carbonyl}-1-(2,6-diethylphenyl)-6-(2-methylprop-1-en-1-yl)-3-{4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C62H37N5/c1-2-18-38(19-3-1)59-48-27-8-13-29-52(48)63-62(64-59)67-56-33-17-12-28-49(56)58-57(67)37-51-47-26-11-14-30-53(47)65(60(51)61(58)66-54-31-15-9-24-45(54)46-25-10-16-32-55(46)66)39-34-35-44-42-22-5-4-20-40(42)41-21-6-7-23-43(41)50(44)36-39/h1-37H
ABKDQOQUPLWYGN-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC2=C1C=CC=C2)N1C2=CC=CC=C2C2=C(N3C4=CC=CC=C4C4=CC=CC=C34)C3=C(C=C12)C1=CC=CC=C1N3C1=CC2=C3C=CC=CC3=C3C=CC=CC3=C2C=C1
C62H37N5
null
null
9-[11-(4-phenylquinazolin-2-yl)-5-(triphenylen-2-yl)-5H,11H-indolo[3,2-b]carbazol-6-yl]-9H-carbazole
null
null
null
InChI=1S/C27H21N7O3/c1-16-4-6-17(7-5-16)23-15-34(33-32-23)27-29-13-20(14-30-27)26-31-25-24(37-26)10-19(12-28-25)18-8-21(35-2)11-22(9-18)36-3/h4-15H,1-3H3
ABKDVKUXXWCJBT-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1)C1=CN=C2N=C(OC2=C1)C1=CN=C(N=C1)N1C=C(N=N1)C1=CC=C(C)C=C1
C27H21N7O3
null
null
5-[6-(3,5-dimethoxyphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-2-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]pyrimidine
null
null
null
InChI=1S/C15H20BrNO4/c1-10-8-12(21-7-5-6-16)9-13(11(10)2)14(17-20-4)15(18)19-3/h8-9H,5-7H2,1-4H3
ABKDXEDTZRBJIV-UHFFFAOYSA-N
CON=C(C(=O)OC)C1=C(C)C(C)=CC(OCCCBr)=C1
C15H20BrNO4
null
null
methyl 2-[5-(3-bromopropoxy)-2,3-dimethylphenyl]-2-(methoxyimino)acetate
null
null
null
InChI=1S/C25H30N3/c1-26(2)22-13-7-10-19(16-22)25(20-11-8-14-23(17-20)27(3)4)21-12-9-15-24(18-21)28(5)6/h7-18H,1-6H3/q+1
ABKFJRHYXSTKAK-UHFFFAOYSA-N
CN(C)C1=CC=CC(=C1)[C+](C1=CC(=CC=C1)N(C)C)C1=CC(=CC=C1)N(C)C
C25H30N3
CN(C)C1=CC=CC(=C1)[C+](C1=CC(=CC=C1)N(C)C)C1=CC(=CC=C1)N(C)C
null
tris[3-(dimethylamino)phenyl]methylium
null
null
null
InChI=1S/C53H70N10O17/c1-27(2)43(62-49(75)38(24-31-13-9-6-10-14-31)60-48(74)37(23-30-11-7-5-8-12-30)59-46(72)34(54)26-42(69)70)51(77)61-39(25-32-15-17-33(65)18-16-32)50(76)63-44(29(4)64)52(78)56-28(3)45(71)57-35(20-22-41(67)68)47(73)58-36(53(79)80)19-21-40(55)66/h5-18,27-29,34-39,43-44,64-65H,19-26,54H2,1-4H3,(H2,55,66...
ABKGKGPFBFNPKW-CWKTWTFFSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C53H70N10O17
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]propanamido]-4-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C27H27ClN2O5/c1-18-23(29-25(34-18)20-8-5-4-6-9-20)17-30(16-21-10-7-13-33-21)15-19-11-12-24(22(28)14-19)35-27(2,3)26(31)32/h4-14H,15-17H2,1-3H3,(H,31,32)
ABKHIRSCVOSFNF-UHFFFAOYSA-N
CC1=C(N=C(O1)C2=CC=CC=C2)CN(CC3=CC(=C(C=C3)OC(C)(C)C(=O)O)Cl)CC4=CC=CO4
C27H27ClN2O5
CC1=C(N=C(O1)C2=CC=CC=C2)CN(CC3=CC(=C(C=C3)OC(C)(C)C(=O)O)Cl)CC4=CC=CO4
2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
2-[2-chloro-4-({[(furan-2-yl)methyl][(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino}methyl)phenoxy]-2-methylpropanoic acid
{"alternativeParents":["CHEMONTID:0004342","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002641","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:000414...
null
null
InChI=1S/C16H22O2/c1-12(2)13(6-7-15(17)18-3)10-14-11-16(14)8-4-5-9-16/h4-9,12-14H,10-11H2,1-3H3
ABKIUOOFHHQUES-UHFFFAOYSA-N
COC(=O)C=CC(CC1CC11C=CC=C1)C(C)C
C16H22O2
null
null
methyl 5-methyl-4-({spiro[2.4]hepta-4,6-dien-1-yl}methyl)hex-2-enoate
null
null
null
InChI=1S/C4H9.C4H8.Cr/c1-4(2)3;1-3-4-2;/h4H,1H2,2-3H3;3H,1,4H2,2H3;/q-1;;+1
ABKNJGVULWTRCJ-UHFFFAOYSA-N
CC[CH]1=[CH2][Cr+]1[CH2-]C(C)C
C8H17Cr
null
null
1-(2-ethyl-1-chromacycloprop-2-en-1-ylium-1-yl)-2-methylpropan-1-uide
null
null
null
InChI=1S/C20H21BrO2/c1-23-20(22)18-12-14-4-2-3-5-15-7-9-17(19(21)13-15)11-10-16(18)8-6-14/h6-9,12-13H,2-5,10-11H2,1H3
ABKOFRAZIVWOJQ-UHFFFAOYSA-N
COC(=O)C1=C2CCC3=C(C=C(CCCCC(=C1)C=C2)C=C3)Br
C20H21BrO2
COC(=O)C1=C2CCC3=C(C=C(CCCCC(=C1)C=C2)C=C3)Br
methyl 14-bromotricyclo[10.2.2.24,7]octadeca-1(14),4,6,12,15,17-hexaene-5-carboxylate
methyl 15-bromotricyclo[10.2.2.2⁴,⁷]octadeca-1(14),4(18),5,7(17),12,15-hexaene-5-carboxylate
{"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0003416","CHEMONTID:0000323","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001029","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0001029",...
null
null
InChI=1S/C17H15NO4S2/c1-3-21-15(19)13-14(16(20)22-4-2)24-17(23-13)12(10-18)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
ABKSBGFTXYQSLL-UHFFFAOYSA-N
CCOC(=O)C1=C(SC(S1)=C(C#N)C1=CC=CC=C1)C(=O)OCC
C17H15NO4S2
null
null
4,5-diethyl 2-[cyano(phenyl)methylidene]-2H-1,3-dithiole-4,5-dicarboxylate
null
null
null
InChI=1S/C20H32O2/c1-7-22-19(21)11-9-8-10-16(4)17-14-20(5,6)18(17)13-12-15(2)3/h9,11,17-18H,2,4,7-8,10,12-14H2,1,3,5-6H3/b11-9+/t17-,18+/m0/s1
ABKSNJVHFFUNQJ-QWXXHLNBSA-N
CCOC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C
C20H32O2
null
null
ethyl (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-en-1-yl)cyclobutyl]hepta-2,6-dienoate
null
null
null
InChI=1S/C8H13N/c1-5-7(2)8(3,4)6-9/h5H,1-4H3/b7-5+
ABKUMKATMWATTD-FNORWQNLSA-N
C/C=C(\C)/C(C)(C)C#N
C8H13N
CC=C(C)C(C)(C)C#N
(E)-2,2,3-trimethylpent-3-enenitrile
(3E)-2,2,3-trimethylpent-3-enenitrile
null
null
null
InChI=1S/C23H16OS/c1-24-21-13-20-17-11-12-25-22(17)14-19(15-7-3-2-4-8-15)23(20)18-10-6-5-9-16(18)21/h2-14H,1H3
ABKUVOVABQZPHS-UHFFFAOYSA-N
COC1=CC2=C(C3=CC=CC=C31)C(=CC4=C2C=CS4)C5=CC=CC=C5
C23H16OS
COC1=CC2=C(C3=CC=CC=C31)C(=CC4=C2C=CS4)C5=CC=CC=C5
5-methoxy-10-phenylnaphtho[2,1-e][1]benzothiole
5-methoxy-10-phenylphenanthro[2,1-b]thiophene
null
null
null
InChI=1S/C30H25BrClNO4/c1-36-29(35)23-15-30(20-9-13-22(32)14-10-20)25(19-7-11-21(31)12-8-19)24-17-33(16-18-5-3-2-4-6-18)28(34)26(24)37-27(23)30/h2-14,23,25,27H,15-17H2,1H3
ABKWILQKKSGBOL-UHFFFAOYSA-N
COC(=O)C1CC2(C1OC1=C(CN(CC3=CC=CC=C3)C1=O)C2C1=CC=C(Br)C=C1)C1=CC=C(Cl)C=C1
C30H25BrClNO4
COC(=O)C1CC2(C1OC1=C(CN(CC3=CC=CC=C3)C1=O)C2C1=CC=C(Br)C=C1)C1=CC=C(Cl)C=C1
null
methyl 10-benzyl-7-(4-bromophenyl)-6-(4-chlorophenyl)-11-oxo-2-oxa-10-azatricyclo[6.3.0.0³,⁶]undec-1(8)-ene-4-carboxylate
null
null
null
InChI=1S/C24H22N6O11S4/c1-26-45(40,41)22-13-20(28-27-18-10-9-14(30(32)33)11-21(18)42(2,34)35)23-17(24(22)31)7-4-8-19(23)29-44(38,39)16-6-3-5-15(12-16)43(25,36)37/h3-13,26,29,31H,1-2H3,(H2,25,36,37)
ABLAGUUATOGARG-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(O)C2=C(C(N[S](=O)(=O)C3=CC(=CC=C3)[S](N)(=O)=O)=CC=C2)C(=C1)N=NC1=C(C=C(C=C1)[N](=O)=O)[S](C)(=O)=O
C24H22N6O11S4
null
null
N1-{5-hydroxy-8-[2-(2-methanesulfonyl-4-nitrophenyl)diazen-1-yl]-6-(methylsulfamoyl)naphthalen-1-yl}benzene-1,3-disulfonamide
null
null
null
InChI=1S/C32H58O5Si/c1-22(15-14-16-24(3)30-25(4)17-18-28(36-30)21-29(33)34-10)19-23(2)20-26(5)31(35-11)27(6)37-38(12,13)32(7,8)9/h14-16,20,22,25-28,30-31H,17-19,21H2,1-13H3/b15-14-,23-20+,24-16+/t22-,25+,26+,27-,28-,30-,31-/m1/s1
ABLAIXFDTTWTHS-YZVKLPNTSA-N
CO[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)\C=C(/C)C[C@H](C)\C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1C
C32H58O5Si
null
null
methyl 2-[(2R,5S,6S)-6-[(2E,4Z,6S,8E,10S,11R,12R)-12-[(tert-butyldimethylsilyl)oxy]-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
null
null
null
InChI=1S/C18H17BrCl2N4OS/c1-4-27-18-16(23-14-8-13(21)11(19)9-24(14)18)25(10(2)3)17(26)15-12(20)6-5-7-22-15/h5-10H,4H2,1-3H3
ABLATHGCXPTCKZ-UHFFFAOYSA-N
CCSC1=C(N=C2C=C(Cl)C(Br)=CN12)N(C(C)C)C(=O)C1=C(Cl)C=CC=N1
C18H17BrCl2N4OS
null
null
N-[6-bromo-7-chloro-3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-3-chloro-N-(propan-2-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C16H15ClN4O3S/c1-10-7-11(2)21(20-10)14-6-4-5-13(17)15(14)24-16-18-8-12(9-19-16)25(3,22)23/h4-9H,1-3H3
ABLGSZLSGYVEQA-UHFFFAOYSA-N
CC1=NN(C(C)=C1)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C(Cl)=CC=C1
C16H15ClN4O3S
null
null
2-[2-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)phenoxy]-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C9H5NO4S.2Na/c11-8(12)5-1-6(9(13)14)3-7(2-5)10-4-15;;/h1-3H,(H,11,12)(H,13,14);;
ABLHACXDXFHQGJ-UHFFFAOYSA-N
[Na].[Na].OC(=O)C1=CC(=CC(=C1)N=C=S)C(O)=O
C9H5NNa2O4S
null
null
5-isothiocyanatobenzene-1,3-dicarboxylic acid disodium
null
null
null
InChI=1S/C20H18F3N7O2S2/c1-11-7-14(24-2)12(8-25-11)15-10-33-18(26-15)32-9-13-16(30-19(31)29(3)27-28-30)5-4-6-17(13)34-20(21,22)23/h4-8,10H,9H2,1-3H3,(H,24,25)
ABLIYUUHFXZKMA-UHFFFAOYSA-N
CNC1=CC(C)=NC=C1C1=CSC(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)=N1
C20H18F3N7O2S2
null
null
1-methyl-4-{2-[({4-[6-methyl-4-(methylamino)pyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-[(trifluoromethyl)sulfanyl]phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H32N4O4.ClH/c1-24-13-11-17-6-9-20(15-18(17)12-14-24)26-22(30)25(2)27(23(26)31)19-7-3-16(4-8-19)5-10-21(28)29;/h6,9,15-16,19H,3-5,7-8,10-14H2,1-2H3,(H,28,29);1H/t16-,19-;
ABLIYWSWJNVTFK-BLKQRNMOSA-N
Cl.CN1N([C@H]2CC[C@H](CCC(O)=O)CC2)C(=O)N(C1=O)C1=CC=C2CCN(C)CCC2=C1
C23H33ClN4O4
Cl.CN1N(C2CCC(CCC(O)=O)CC2)C(=O)N(C1=O)C1=CC=C2CCN(C)CCC2=C1
null
3-[(1r,4r)-4-[2-methyl-4-(3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-3,5-dioxo-1,2,4-triazolidin-1-yl]cyclohexyl]propanoic acid hydrochloride
null
{"ep":2,"us":3}
null
InChI=1S/C23H17IN2O2/c1-28-23(27)26-20-13-6-5-10-17(20)21-14-18(15-8-3-2-4-9-15)16-11-7-12-19(24)22(16)25-21/h2-14H,1H3,(H,26,27)
ABLKVBYJJHCBKX-UHFFFAOYSA-N
COC(=O)NC1=C(C=CC=C1)C1=NC2=C(C=CC=C2I)C(=C1)C1=CC=CC=C1
C23H17IN2O2
null
null
methyl N-[2-(8-iodo-4-phenylquinolin-2-yl)phenyl]carbamate
null
null
null
InChI=1S/C27H22F6N6O4S/c1-4-44(41,42)24-22(20-14-38(15(2)3)25(36-23(20)40)39-13-17(12-34-39)27(31,32)33)35-21-11-19(8-9-37(21)24)43-18-7-5-6-16(10-18)26(28,29)30/h5-15H,4H2,1-3H3
ABLNJBUHZVHSNK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(OC3=CC(=CC=C3)C(F)(F)F)C=CN12)C1=CN(C(C)C)C(=NC1=O)N1C=C(C=N1)C(F)(F)F
C27H22F6N6O4S
CCS(=O)(=O)C1=C(N=C2C=C(OC3=CC(=CC=C3)C(F)(F)F)C=CN12)C1=CN(C(C)C)C(=NC1=O)N1C=C(C=N1)C(F)(F)F
null
5-[3-(ethanesulfonyl)-7-[3-(trifluoromethyl)phenoxy]imidazo[1,2-a]pyridin-2-yl]-1-(propan-2-yl)-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C52H32O/c1-2-14-33(15-3-1)35-28-29-38-36(32-35)18-13-26-40(38)49-41-20-6-8-22-43(41)50(44-23-9-7-21-42(44)49)47-31-30-45(39-25-12-17-34-16-4-5-19-37(34)39)52-51(47)46-24-10-11-27-48(46)53-52/h1-32H/i6D,7D,8D,9D,13D,18D,20D,21D,22D,23D,26D,28D,29D,32D
ABLOMSNUHJVTIT-AIZAYYHBSA-N
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(C1=C([2H])C([2H])=C([2H])C3=C1C([2H])=C([2H])C(=C3[2H])C1=CC=CC=C1)=C1C([2H])=C([2H])C([2H])=C([2H])C1=C2C1=C2C(OC3=CC=CC=C23)=C(C=C1)C1=CC=CC2=C1C=CC=C2
C52H32O
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(C1=C([2H])C([2H])=C([2H])C3=C1C([2H])=C([2H])C(=C3[2H])C1=CC=CC=C1)=C1C([2H])=C([2H])C([2H])=C([2H])C1=C2C1=C2C(OC3=CC=CC=C23)=C(C=C1)C1=CC=CC2=C1C=CC=C2
null
6-(naphthalen-1-yl)-3-{10-[6-phenyl(2,3,4,5,7,8-²H₆)naphthalen-1-yl](1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C89H152N28O28S2/c1-10-43(5)66(81(138)113-67(44(6)11-2)86(143)116-35-17-23-59(116)79(136)105-50(21-15-33-99-89(96)97)74(131)107-54(37-42(3)4)76(133)104-52(27-30-64(123)124)75(132)106-53(87(144)145)26-29-62(93)121)112-77(134)55(38-65(125)126)108-80(137)58-22-16-34-115(58)85(142)60-24-18-36-117(60)84(141)57(41-14...
ABLPRVJNVAXZPH-QOHLLTSNSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C...
C89H152N28O28S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2R)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanamido]propanamido]acetamido}-3-hydroxybutanam...
null
null
null
InChI=1S/C30H31ClFN5O/c31-25-6-1-4-23(19-25)18-22-12-16-36(17-13-22)21-28-24(20-37-15-3-14-33-37)5-2-7-29(28)35-30(38)34-27-10-8-26(32)9-11-27/h1-11,14-15,19,22H,12-13,16-18,20-21H2,(H2,34,35,38)
ABLQKUIZXDOSLJ-UHFFFAOYSA-N
FC1=CC=C(NC(=O)NC2=CC=CC(CN3C=CC=N3)=C2CN2CCC(CC3=CC(Cl)=CC=C3)CC2)C=C1
C30H31ClFN5O
null
null
1-[2-({4-[(3-chlorophenyl)methyl]piperidin-1-yl}methyl)-3-[(1H-pyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)urea
null
null
null
InChI=1S/C24H26O4/c1-3-5-17-27-21-11-7-19(8-12-21)23(25)15-16-24(26)20-9-13-22(14-10-20)28-18-6-4-2/h7-14H,3-6,17-18H2,1-2H3
ABLUZANCMZSQEM-UHFFFAOYSA-N
CCCCOC1=CC=C(C=C1)C(=O)C#CC(=O)C1=CC=C(OCCCC)C=C1
C24H26O4
CCCCOC1=CC=C(C=C1)C(=O)C#CC(=O)C1=CC=C(OCCCC)C=C1
1,4-bis(4-butoxyphenyl)but-2-yne-1,4-dione
bis(4-butoxyphenyl)but-2-yne-1,4-dione
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0000128","CHEMONTID:0003672","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituen...
null
null
InChI=1S/C23H14F8N6O2/c1-39-15-9-11(37-21(23(29,30)31)35-20(36-37)22(26,27)28)10-33-16(15)12-5-2-3-7-14(12)34-19(38)13-6-4-8-32-17(13)18(24)25/h2-10,18H,1H3,(H,34,38)
ABLVDZVNTZIMBB-UHFFFAOYSA-N
COC1=CC(=CN=C1C1=C(NC(=O)C2=C(N=CC=C2)C(F)F)C=CC=C1)N1N=C(N=C1C(F)(F)F)C(F)(F)F
C23H14F8N6O2
COC1=CC(=CN=C1C1=C(NC(=O)C2=C(N=CC=C2)C(F)F)C=CC=C1)N1N=C(N=C1C(F)(F)F)C(F)(F)F
null
N-(2-{5-[3,5-bis(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-3-methoxypyridin-2-yl}phenyl)-2-(difluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C55H46N2O2/c1-53(2,58)45-36-35-42(41-27-13-18-32-48(41)56-46-30-16-11-25-39(46)40-26-12-17-31-47(40)56)51(54(3,4)59)52(45)57-49-33-19-14-28-43(49)55(37-21-7-5-8-22-37,38-23-9-6-10-24-38)44-29-15-20-34-50(44)57/h5-36,58-59H,1-4H3
ABLZKDAFPPOQBY-UHFFFAOYSA-N
CC(C)(O)C1=CC=C(C2=C(C=CC=C2)N2C3=CC=CC=C3C3=CC=CC=C23)C(=C1N1C2=CC=CC=C2C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C12)C(C)(C)O
C55H46N2O2
null
null
2-[2'-(9H-carbazol-9-yl)-3-(9,9-diphenyl-9,10-dihydroacridin-10-yl)-4-(2-hydroxypropan-2-yl)-[1,1'-biphenyl]-2-yl]propan-2-ol
null
null
null
InChI=1S/C104H166N32O23S2/c1-12-57(10)82(97(154)123-67(32-33-80(106)139)100(157)135-37-21-30-78(135)95(152)118-48-81(140)120-74(101(158)159)42-56(8)9)133-91(148)73(45-61-47-113-52-119-61)128-92(149)75(49-137)130-98(155)83(58(11)138)134-90(147)70(41-55(6)7)125-85(142)65(28-19-35-115-103(109)110)121-86(143)69(40-54(4)5)1...
ABMCHVADVAUMBW-USTOQGKRSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@...
C104H166N32O23S2
null
null
(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-5-carbamimid...
null
null
null
InChI=1S/C18H27N3O4/c1-12(2)10-14(15(22)21-18(3,4)16(19)23)20-17(24)25-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H2,19,23)(H,20,24)(H,21,22)/t14-/m0/s1
ABMFVGLOYLWSPR-AWEZNQCLSA-N
CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)NC(C)(C)C(N)=O
C18H27N3O4
CC(C)CC(NC(=O)OCC1=CC=CC=C1)C(=O)NC(C)(C)C(N)=O
null
benzyl N-[(1S)-1-[(1-carbamoyl-1-methylethyl)carbamoyl]-3-methylbutyl]carbamate
null
null
null
InChI=1S/C31H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-40-30(39)41-21-25-27(37)28(38)31(22-32,42-25)26-19-18-24-29(33)34-23-35-36(24)26/h18-19,23,25,27-28,37-38H,2-17,20-21H2,1H3,(H2,33,34,35)/t25-,27-,28-,31+/m1/s1
ABMGXBNBNBBHPR-JBGDWIKQSA-N
CCCCCCCCCCCCCCCCCCOC(=O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O
C31H49N5O6
CCCCCCCCCCCCCCCCCCOC(=O)OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl octadecyl carbonate
[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl octadecyl carbonate
null
null
null
InChI=1S/C24H24Cl3N3O6/c1-33-15-9-16(34-2)23(27)21(22(15)26)24(32)17-7-12-8-19(28-10-18(12)36-17)29-14-11-35-6-4-13(14)30-20(31)3-5-25/h3,5,7-10,13-14,24,32H,4,6,11H2,1-2H3,(H,28,29)(H,30,31)
ABMIPBRKLPSRCX-UHFFFAOYSA-N
COC1=CC(OC)=C(Cl)C(C(O)C2=CC3=CC(NC4COCCC4NC(=O)C=CCl)=NC=C3O2)=C1Cl
C24H24Cl3N3O6
null
null
3-chloro-N-[3-({2-[(2,6-dichloro-3,5-dimethoxyphenyl)(hydroxy)methyl]furo[2,3-c]pyridin-5-yl}amino)oxan-4-yl]prop-2-enamide
null
null
null
InChI=1S/C28H27N5O3/c1-17(27-30-9-2-10-31-27)33(12-18-3-5-19(6-4-18)21-13-35-14-21)28(34)20-7-8-25-22(11-20)23-15-36-16-24(23)26(29)32-25/h2-11,17,21H,12-16H2,1H3,(H2,29,32)/t17-/m1/s1
ABMIXEMWZMRGQL-QGZVFWFLSA-N
C[C@H](C1=NC=CC=N1)N(CC2=CC=C(C=C2)C3COC3)C(=O)C4=CC5=C(C=C4)N=C(C6=C5COC6)N
C28H27N5O3
CC(C1=NC=CC=N1)N(CC2=CC=C(C=C2)C3COC3)C(=O)C4=CC5=C(C=C4)N=C(C6=C5COC6)N
4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
4-amino-N-{[4-(oxetan-3-yl)phenyl]methyl}-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-1H,3H-furo[3,4-c]quinoline-8-carboxamide
null
null
null
InChI=1S/C18H15BrF3N5O4S/c1-2-32(29,30)13-7-12(25-5-3-11(19)10-25)8-24-16(13)26-6-4-14-23-9-15(27(14)17(26)28)31-18(20,21)22/h3,5,7-10H,2,4,6H2,1H3
ABMNLEPOYLHUQQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC(Br)=C1)N1CCC2=NC=C(OC(F)(F)F)N2C1=O
C18H15BrF3N5O4S
null
null
6-[5-(3-bromo-1H-pyrrol-1-yl)-3-(ethanesulfonyl)pyridin-2-yl]-3-(trifluoromethoxy)-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C14H9Cl2NO4.Li.Na/c15-10-5-7(8-2-4-11(16)17-6-8)1-3-9(10)12(13(18)19)14(20)21;;/h1-6,12H,(H,18,19)(H,20,21);;
ABMORQNALPAALE-UHFFFAOYSA-N
[Li].[Na].OC(=O)C(C(O)=O)C1=C(Cl)C=C(C=C1)C1=CN=C(Cl)C=C1
C14H9Cl2LiNNaO4
null
null
2-[2-chloro-4-(6-chloropyridin-3-yl)phenyl]propanedioic acid lithium sodium
null
null
null
InChI=1S/C18H21N5O3S/c1-10-7-5-6-8-12(10)11(2)9-22-15-13(20-21-27-15)14(24)23(17(22)26)18(3,4)16(19)25/h5-8,11H,9H2,1-4H3,(H2,19,25)
ABMPONOUYDJVTF-UHFFFAOYSA-N
CC(CN1C2=C(N=NS2)C(=O)N(C1=O)C(C)(C)C(N)=O)C1=C(C)C=CC=C1
C18H21N5O3S
null
null
2-methyl-2-{4-[2-(2-methylphenyl)propyl]-5,7-dioxo-4H,5H,6H,7H-[1,2,3]thiadiazolo[5,4-d]pyrimidin-6-yl}propanamide
null
null
null
InChI=1S/C15H21NO6/c1-22-15(21)10-6-5-9(8-10)12(17)13(18)16-7-3-2-4-11(16)14(19)20/h9-11H,2-8H2,1H3,(H,19,20)/t9-,10+,11-/m0/s1
ABMPYTIVCKGSAF-AXFHLTTASA-N
COC(=O)[C@@H]1CC[C@@H](C1)C(=O)C(=O)N1CCCC[C@H]1C(O)=O
C15H21NO6
null
null
(2S)-1-{2-[(1S,3R)-3-(methoxycarbonyl)cyclopentyl]-2-oxoacetyl}piperidine-2-carboxylic acid
null
null
null
InChI=1S/C18H14ClN9O2S/c1-9-17(23-22-16(21-9)15-11(7-20)10(2)31-24-15)30-8-12-13(19)5-4-6-14(12)28-18(29)27(3)25-26-28/h4-6H,8H2,1-3H3
ABMQEEOEVPPKNB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN=C(N=C2C)C2=NSC(C)=C2C#N)C(Cl)=CC=C1
C18H14ClN9O2S
null
null
3-(6-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-methyl-1,2,4-triazin-3-yl)-5-methyl-1,2-thiazole-4-carbonitrile
null
null
null
InChI=1S/C33H34N2O7/c1-22-28(34-31(41-22)24-8-4-3-5-9-24)20-21-40-26-14-12-23(13-15-26)29-10-6-7-11-30(32(36)37)35(29)33(38)42-27-18-16-25(39-2)17-19-27/h3-5,8-9,12-19,29-30H,6-7,10-11,20-21H2,1-2H3,(H,36,37)/t29-,30-/m0/s1
ABMSPQCPSLRQGB-KYJUHHDHSA-N
COC1=CC=C(OC(=O)N2[C@@H](CCCC[C@H]2C2=CC=C(OCCC3=C(C)OC(=N3)C3=CC=CC=C3)C=C2)C(O)=O)C=C1
C33H34N2O7
COC1=CC=C(OC(=O)N2C(CCCCC2C2=CC=C(OCCC3=C(C)OC(=N3)C3=CC=CC=C3)C=C2)C(O)=O)C=C1
(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid
(2S,7S)-1-[(4-methoxyphenoxy)carbonyl]-7-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}azepane-2-carboxylic acid
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{"us":1}
null
InChI=1S/C28H48N2O3.ClH/c1-5-6-7-8-9-10-11-12-16-22-27(31)29-23-18-17-21-26(28(32)33-4)30(2,3)24-25-19-14-13-15-20-25;/h13-15,19-20,26H,5-12,16-18,21-24H2,1-4H3;1H
ABMSRUWHPMLTTC-UHFFFAOYSA-N
[Cl-].CCCCCCCCCCCC(=O)NCCCCC(C(=O)OC)[N+](C)(C)CC1=CC=CC=C1
C28H49ClN2O3
null
null
benzyl(6-dodecanamido-1-methoxy-1-oxohexan-2-yl)dimethylazanium chloride
null
null
null
InChI=1S/C17H24N2O2/c1-13(18-17(20)14-4-2-5-14)15-6-3-7-16(12-15)19-8-10-21-11-9-19/h3,6-7,12-14H,2,4-5,8-11H2,1H3,(H,18,20)
ABNMQLJECATUAS-UHFFFAOYSA-N
CC(NC(=O)C1CCC1)C1=CC=CC(=C1)N1CCOCC1
C17H24N2O2
null
null
N-{1-[3-(morpholin-4-yl)phenyl]ethyl}cyclobutanecarboxamide
null
null
null
InChI=1S/C27H23F4NOS2/c1-33-22-15-20(28)16-23(17-22)34-13-12-26(32-21-9-5-8-19(14-21)27(29,30)31)35-25-11-4-7-18-6-2-3-10-24(18)25/h2-3,5-6,8-10,12-17,25H,4,7,11H2,1H3/b13-12+,32-26?
ABNNSJHCLOANNC-HXLXWFFESA-N
COC1=CC(F)=CC(S\C=C\C(SC2CCCC3=CC=CC=C23)=NC2=CC(=CC=C2)C(F)(F)F)=C1
C27H23F4NOS2
null
null
(2E)-3-[(3-fluoro-5-methoxyphenyl)sulfanyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C18H25N3S/c1-12-7-5-8-13(2)16(12)11-14(3)22-18-20-19-17(21(18)4)15-9-6-10-15/h5,7-8,14-15H,6,9-11H2,1-4H3
ABNOTVPKALGREI-UHFFFAOYSA-N
CC(CC1=C(C)C=CC=C1C)SC1=NN=C(C2CCC2)N1C
C18H25N3S
CC(CC1=C(C)C=CC=C1C)SC1=NN=C(C2CCC2)N1C
null
3-cyclobutyl-5-{[1-(2,6-dimethylphenyl)propan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole
null
null
null