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chemical-structure

Dataset card Data Studio Files
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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/C3H4FN3/c1-7-2-3(4)5-6-7/h2H,1H3
AGZQCGRSSZVFKB-UHFFFAOYSA-N
CN1C=C(N=N1)F
C3H4FN3
CN1C=C(N=N1)F
4-fluoro-1-methyltriazole
4-fluoro-1-methyl-1H-1,2,3-triazole
null
{"wo":2,"us":2}
null
InChI=1S/C20H14Br2ClN5/c1-26-18(13-5-3-11(9-24)7-15(13)21)19-17(20(22)27-28(19)2)14-6-4-12(10-25)8-16(14)23/h3-8,18,26H,1-2H3
AGZXFJKNCZVYRH-UHFFFAOYSA-N
CNC(C1=C(C(Br)=NN1C)C1=C(Cl)C=C(C=C1)C#N)C1=C(Br)C=C(C=C1)C#N
C20H14Br2ClN5
null
null
4-{3-bromo-5-[(2-bromo-4-cyanophenyl)(methylamino)methyl]-1-methyl-1H-pyrazol-4-yl}-3-chlorobenzonitrile
null
null
null
InChI=1S/C12H23N.C11H9F3O5.K/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-19-8-5(7(9(15)16)10(17)18)3-2-4-6(8)11(12,13)14;/h11-13H,1-10H2;2-4,7H,1H3,(H,15,16)(H,17,18);
AGZXTFMLNRQHJS-UHFFFAOYSA-N
[K].C1CCC(CC1)NC1CCCCC1.COC1=C(C=CC=C1C(F)(F)F)C(C(O)=O)C(O)=O
C23H32F3KNO5
[K].C1CCC(CC1)NC1CCCCC1.COC1=C(C=CC=C1C(F)(F)F)C(C(O)=O)C(O)=O
null
2-[2-methoxy-3-(trifluoromethyl)phenyl]propanedioic acid N-cyclohexylcyclohexanamine potassium
null
null
null
InChI=1S/C25H22BrN3O2/c26-21-11-10-18-13-20(9-8-19(18)14-21)22-15-27-24(28-22)23-7-4-12-29(23)25(30)31-16-17-5-2-1-3-6-17/h1-3,5-6,8-11,13-15,23H,4,7,12,16H2,(H,27,28)/t23-/m1/s1
AGZYVZITEBTIGT-HSZRJFAPSA-N
BrC1=CC2=C(C=C1)C=C(C=C2)C1=CN=C(N1)[C@H]1CCCN1C(=O)OCC1=CC=CC=C1
C25H22BrN3O2
null
null
benzyl (2R)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C8H12O/c1-2-7-5-3-4-6-8(7)9/h5H,2-4,6H2,1H3
AHAATKOSNXIXCX-UHFFFAOYSA-N
CCC1=CCCCC1=O
C8H12O
CCC1=CCCCC1=O
2-ethylcyclohex-2-en-1-one
2-ethylcyclohex-2-en-1-one
{"alternativeParents":["CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004325","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003487"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Cyclohexenone","Organic...
{"ca":2,"ep":1,"gb":1,"in":1,"jp":6,"no":2,"us":29,"wo":5}
null
InChI=1S/C12H22O/c1-3-5-9-12(8-4-2)10-6-7-11-13/h4,10,13H,2-3,5-9,11H2,1H3/b12-10+
AHABBXUWRJMGPV-ZRDIBKRKSA-N
CCCC/C(=C/CCCO)/CC=C
C12H22O
CCCCC(=CCCCO)CC=C
(Z)-5-prop-2-enylnon-4-en-1-ol
(4Z)-5-(prop-2-en-1-yl)non-4-en-1-ol
null
null
null
InChI=1S/C26H16Cl2N8O4/c27-23-25(35(37)38)33(15-31-23)21-9-1-17(2-10-21)13-29-19-5-7-20(8-6-19)30-14-18-3-11-22(12-4-18)34-16-32-24(28)26(34)36(39)40/h1-16H
AHACPVJOXORNGI-UHFFFAOYSA-N
ClC1=C(N(C=N1)C1=CC=C(C=NC2=CC=C(C=C2)N=CC2=CC=C(C=C2)N2C=NC(Cl)=C2[N](=O)=O)C=C1)[N](=O)=O
C26H16Cl2N8O4
null
null
1-[4-(4-chloro-5-nitro-1H-imidazol-1-yl)phenyl]-N-[4-({[4-(4-chloro-5-nitro-1H-imidazol-1-yl)phenyl]methylidene}amino)phenyl]methanimine
null
null
null
InChI=1S/C44H68N12O14/c1-21(2)13-29(51-34(61)18-49-42(67)36(46)23(5)57)39(64)54-32(16-26-17-47-20-50-26)41(66)53-31(15-25-7-9-27(59)10-8-25)38(63)48-19-35(62)56-37(24(6)58)43(68)55-30(14-22(3)4)40(65)52-28(44(69)70)11-12-33(45)60/h7-10,17,20-24,28-32,36-37,57-59H,11-16,18-19,46H2,1-6H3,(H2,45,60)(H,47,50)(H,48,63)(H,49...
AHADOZSWRJISJR-KEAMWJRMSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C44H68N12O14
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetamido}-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hydroxybutanamido]-4-methylpentanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C27H34N4O6/c1-8-28-25(34)27(6,7)31-23(32)20-16(4)17(5)21(24(33)37-10-3)29-22(20)30(26(31)35)15-18-13-11-12-14-19(18)36-9-2/h11-14H,8-10,15H2,1-7H3,(H,28,34)
AHADQTPQVJUZCX-UHFFFAOYSA-N
CCNC(=O)C(C)(C)N1C(=O)N(CC2=C(OCC)C=CC=C2)C2=NC(C(=O)OCC)=C(C)C(C)=C2C1=O
C27H34N4O6
null
null
ethyl 1-[(2-ethoxyphenyl)methyl]-3-[1-(ethylcarbamoyl)-1-methylethyl]-5,6-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylate
null
null
null
InChI=1S/C13H18N2O8S/c1-23-13(18)9-7-11(14(3-5-16)4-6-17)12(24(2,21)22)8-10(9)15(19)20/h7-8,16-17H,3-6H2,1-2H3
AHAHESZVGUWMRN-UHFFFAOYSA-N
COC(=O)C1=CC(N(CCO)CCO)=C(C=C1[N](=O)=O)[S](C)(=O)=O
C13H18N2O8S
COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)C)N(CCO)CCO
methyl 5-[bis(2-hydroxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoate
methyl 5-[bis(2-hydroxyethyl)amino]-4-methanesulfonyl-2-nitrobenzoate
null
{"ca":1,"in":1,"jp":2,"us":3,"wo":1}
null
InChI=1S/C16H18O/c1-11-5-4-6-14(8-11)16(17)15-9-12(2)7-13(3)10-15/h4-10,16-17H,1-3H3
AHAHNENAXUENSN-UHFFFAOYSA-N
CC1=CC=CC(=C1)C(O)C1=CC(C)=CC(C)=C1
C16H18O
CC1=CC(=CC=C1)C(C2=CC(=CC(=C2)C)C)O
(3,5-dimethylphenyl)-(3-methylphenyl)methanol
(3,5-dimethylphenyl)(3-methylphenyl)methanol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004209","CHEMONTID:0001091","CHEMONTID:0001661","CHEMONTID:0004150","CHEMONTID:0003073"],"substituents":["Diphenylmethane","M-xylene","Xylene","Toluene","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Aromatic alcohol","Organooxygen compo...
{"wo":1,"us":2}
null
InChI=1S/C13H11BrN8O3/c14-9-3-1-2-8(6-9)7-22-12(20-24-13(22)23)10-11(19-25-18-10)16-4-5-17-21-15/h1-3,6H,4-5,7H2,(H,16,19)
AHANUWGDQFZMCM-UHFFFAOYSA-N
C1=CC(=CC(=C1)Br)CN2C(=NOC2=O)C3=NON=C3NCCN=[N+]=[N-]
C13H11BrN8O3
C1=CC(=CC(=C1)Br)CN2C(=NOC2=O)C3=NON=C3NCCN=[N+]=[N-]
3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one
3-{4-[(2-azidoethyl)amino]-1,2,5-oxadiazol-3-yl}-4-[(3-bromophenyl)methyl]-4,5-dihydro-1,2,4-oxadiazol-5-one
null
null
null
InChI=1S/C22H25ClN4O/c23-17-3-5-18(6-4-17)26-10-7-15(8-11-26)12-16-13-19-21(24-14-16)27-9-1-2-20(27)22(28)25-19/h3-6,13-15,20H,1-2,7-12H2,(H,25,28)/t20-/m0/s1
AHAONXMHQCLKBJ-FQEVSTJZSA-N
C1C[C@H]2C(=O)NC3=C(N2C1)N=CC(=C3)CC4CCN(CC4)C5=CC=C(C=C5)Cl
C22H25ClN4O
C1CC2C(=O)NC3=C(N2C1)N=CC(=C3)CC4CCN(CC4)C5=CC=C(C=C5)Cl
(6S)-11-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
(6S)-11-{[1-(4-chlorophenyl)piperidin-4-yl]methyl}-2,8,13-triazatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-7-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:000...
{"jp":1,"wo":1,"cn":1,"co":1,"ea":1,"ca":1,"us":10,"cr":1}
null
InChI=1S/C22H36N2O4/c1-4-5-6-7-11-14-19(27)24(15-16-25)20(18-12-9-8-10-13-18)21(28)23-22(2,3)17-26/h8-10,12-13,20,25-26H,4-7,11,14-17H2,1-3H3,(H,23,28)
AHAUHMOAFCNRSP-UHFFFAOYSA-N
CCCCCCCC(=O)N(CCO)C(C1=CC=CC=C1)C(=O)NC(C)(C)CO
C22H36N2O4
CCCCCCCC(=O)N(CCO)C(C1=CC=CC=C1)C(=O)NC(C)(C)CO
N-(2-hydroxyethyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxo-1-phenylethyl]octanamide
N-{[(1-hydroxy-2-methylpropan-2-yl)carbamoyl](phenyl)methyl}-N-(2-hydroxyethyl)octanamide
null
null
null
InChI=1S/C20H12S4.C12H4N4/c1-2-6-16-15(5-1)21-19(22-16)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)24-20;13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-12H;1-4H
AHAVJSWPDNSMHT-UHFFFAOYSA-N
N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.S1C(SC2=CC=CC=C12)=C1C=CC(C=C1)=C1SC2=CC=CC=C2S1
C32H16N4S4
null
null
2-[4-(2H-1,3-benzodithiol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]-2H-1,3-benzodithiole; 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
null
null
null
InChI=1S/C12H14F3N5OS/c1-20-6-8(10-18-11(21-19-10)12(13,14)15)17-9(20)4-5-22(16)7-2-3-7/h6-7,16H,2-5H2,1H3
AHAWCOATDUQSIG-UHFFFAOYSA-N
CN1C=C(N=C1CC[S](=N)C1CC1)C1=NOC(=N1)C(F)(F)F
C12H14F3N5OS
null
null
S-cyclopropyl-S-(2-{1-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-imidazol-2-yl}ethyl)-λ⁴-sulfanimine
null
null
null
InChI=1S/C14H20N2O4/c1-8-6-11(15-20-8)16-12(19-9(2)17)7-10(13(16)18)14(3,4)5/h7-8,12H,6H2,1-5H3
AHAXGHHZGYWEBR-UHFFFAOYSA-N
CC1CC(=NO1)N1C(OC(C)=O)C=C(C1=O)C(C)(C)C
C14H20N2O4
CC1CC(=NO1)N1C(OC(C)=O)C=C(C1=O)C(C)(C)C
null
4-tert-butyl-1-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl acetate
null
null
null
InChI=1S/C20H15F5N2O6/c1-27-17(28)14(15(33-19(29)31-3)16(26-27)20(23,24)25)13-11-6-5-10(30-2)8-9(11)4-7-12(13)32-18(21)22/h4-8,18H,1-3H3
AHAXHQPRGQSPJV-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1C(F)(F)F)C1=C(OC(F)F)C=CC2=C1C=CC(OC)=C2
C20H15F5N2O6
null
null
5-[2-(difluoromethoxy)-6-methoxynaphthalen-1-yl]-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C24H31N3O7S/c1-16-13-19(14-17(2)25-16)18(3)34-21-7-5-20(6-8-21)26-11-10-24(30,23(26)29)22(27(31)15-28)9-12-35(4,32)33/h5-8,13-15,18,22,30-31H,9-12H2,1-4H3/t18?,22-,24-/m0/s1
AHAXPRBKWLPEIY-YTFLEALVSA-N
CC(OC1=CC=C(C=C1)N1CC[C@](O)([C@H](CC[S](C)(=O)=O)N(O)C=O)C1=O)C1=CC(C)=NC(C)=C1
C24H31N3O7S
null
null
N-[(1S)-1-[(3S)-1-{4-[1-(2,6-dimethylpyridin-4-yl)ethoxy]phenyl}-3-hydroxy-2-oxopyrrolidin-3-yl]-3-methanesulfonylpropyl]-N-hydroxyformamide
null
null
null
InChI=1S/C24H17Cl3F2N2O/c1-13(32)31-12-19(23(27)30-24(31)18-8-7-17(28)11-20(18)25)15-4-2-14(3-5-15)16-6-9-22(29)21(26)10-16/h2-11,19,23H,12H2,1H3
AHBAADJMZAXWLR-UHFFFAOYSA-N
CC(=O)N1CC(C(Cl)N=C1C1=C(Cl)C=C(F)C=C1)C1=CC=C(C=C1)C1=CC(Cl)=C(F)C=C1
C24H17Cl3F2N2O
null
null
1-(4-chloro-5-{3'-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl}-2-(2-chloro-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-1-yl)ethan-1-one
null
null
null
InChI=1S/C37H47N7O6/c1-36(2,50)30-21-39-42-44(30)27-20-29(34(48)41-37(16-8-9-17-37)31(45)32(38)46)43(22-27)35(49)28(18-23-10-4-3-5-11-23)40-33(47)26-15-14-24-12-6-7-13-25(24)19-26/h6-7,12-15,19,21,23,27-29,50H,3-5,8-11,16-18,20,22H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t27-,28+,29-/m0/s1
AHBAOVHPRFFERA-NHKHRBQYSA-N
CC(C)(C1=CN=NN1[C@H]2C[C@H](N(C2)C(=O)[C@@H](CC3CCCCC3)NC(=O)C4=CC5=CC=CC=C5C=C4)C(=O)NC6(CCCC6)C(=O)C(=O)N)O
C37H47N7O6
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclopentyl)pyrrolidine-2-carboxamide
(2S,4S)-N-[1-(carbamoylcarbonyl)cyclopentyl]-1-[(2R)-3-cyclohexyl-2-[(naphthalen-2-yl)formamido]propanoyl]-4-[5-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C54H85N11O14/c1-9-29(5)43(51(75)61-37(24-28(3)4)48(72)64-44(30(6)10-2)52(76)62-40(54(78)79)26-33-16-12-11-13-17-33)63-46(70)36(18-14-15-23-55)58-53(77)45(32(8)67)65-49(73)39(27-41(56)69)59-47(71)38(60-50(74)42(57)31(7)66)25-34-19-21-35(68)22-20-34/h11-13,16-17,19-22,28-32,36-40,42-45,66-68H,9-10,14-15,18,23-27...
AHBCNDIRUBTIOC-DPEVNJIFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C54H85N11O14
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]hexanamido]-3-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C22H15Cl2FN6O3S/c1-26-22(34)20-28-19(29-21(33)17-12-6-9(23)2-5-14(12)35-30-17)18-16(27-15(32)8-31(18)20)11-7-10(25)3-4-13(11)24/h2-7,16H,8H2,1H3,(H,26,34)(H,27,32)(H,29,33)/t16-/m1/s1
AHBCQAAJBWVBQH-MRXNPFEDSA-N
CNC(=O)C1=NC(=C2N1CC(=O)N[C@@H]2C3=C(C=CC(=C3)F)Cl)NC(=O)C4=NSC5=C4C=C(C=C5)Cl
C22H15Cl2FN6O3S
CNC(=O)C1=NC(=C2N1CC(=O)NC2C3=C(C=CC(=C3)F)Cl)NC(=O)C4=NSC5=C4C=C(C=C5)Cl
5-chloro-N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
5-chloro-N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
null
null
null
InChI=1S/C24H26F2N2O4S/c1-7-31-21-20(32-23(30)12(2)3)19(22(29)28(6)27-21)18-16(33-24(25)26)9-8-15-11-13(4)10-14(5)17(15)18/h8-12,24H,7H2,1-6H3
AHBHYWGMZAGPAF-UHFFFAOYSA-N
CCOC1=NN(C)C(=O)C(=C1OC(=O)C(C)C)C1=C(SC(F)F)C=CC2=C1C(C)=CC(C)=C2
C24H26F2N2O4S
null
null
5-{2-[(difluoromethyl)sulfanyl]-6,8-dimethylnaphthalen-1-yl}-3-ethoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C55H53BN3O3S.Pt/c1-52(2,3)34-21-25-46-45(29-34)56(36-17-13-12-14-18-36)44-24-22-37(33-20-23-42-39(26-33)48-43(55(42,10)11)28-35(31-57-48)53(4,5)6)49-50(44)59(46)51(58-49)40-27-32-16-15-19-41(54(7,8)9)38(32)30-47(40)63(60,61)62;/h12-25,27-31H,1-11H3,(H,60,61,62);/q-1;+2/p-1
AHBIUTKDBHRMQM-UHFFFAOYSA-M
CC(C)(C)C1=CC=C2N3C4=C(C=CC5=C4[N]4=C3C3=CC6=CC=CC(=C6C=C3[S](=O)(=O)[O-][Pt++]43[C-]4=C5C=CC5=C4C4=C(C=C(C=[N]34)C(C)(C)C)C5(C)C)C(C)(C)C)B(C3=CC=CC=C3)C2=C1
C55H52BN3O3PtS
null
null
null
null
null
null
InChI=1S/C24H20N4O/c29-23-16-22(18-7-2-1-3-8-18)28(13-6-12-27-14-11-25-17-27)24-20(23)15-19-9-4-5-10-21(19)26-24/h1-5,7-11,14-17H,6,12-13H2
AHBIYFCVMCKAMR-UHFFFAOYSA-N
O=C1C=C(N(CCCN2C=CN=C2)C2=NC3=C(C=CC=C3)C=C12)C1=CC=CC=C1
C24H20N4O
null
null
1-[3-(1H-imidazol-1-yl)propyl]-2-phenyl-1H,4H-benzo[b]1,8-naphthyridin-4-one
null
null
null
InChI=1S/C15H14N2S/c1-11-7-8-13-14(9-11)18-15(17-13)16-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)
AHBLYJKTDDCZIG-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N=C(S2)NCC3=CC=CC=C3
C15H14N2S
CC1=CC2=C(C=C1)N=C(S2)NCC3=CC=CC=C3
N-benzyl-6-methyl-1,3-benzothiazol-2-amine
N-benzyl-6-methyl-1,3-benzothiazol-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0002458","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["1,3-benzothiazole","Benzylamine","Secondary aliphatic/aromatic amine","Monocyclic benzene moiety","1,3-thiazol-2-ami...
{"cn":1}
null
InChI=1S/C10H10BrNO/c11-6-10(13)9-3-1-2-8(12-9)7-4-5-7/h1-3,7H,4-6H2
AHBNLAMMXUIMRK-UHFFFAOYSA-N
C1CC1C2=NC(=CC=C2)C(=O)CBr
C10H10BrNO
C1CC1C2=NC(=CC=C2)C(=O)CBr
2-bromo-1-(6-cyclopropylpyridin-2-yl)ethanone
2-bromo-1-(6-cyclopropylpyridin-2-yl)ethan-1-one
null
null
null
InChI=1S/C26H15ClF3N3O2/c27-19-8-17(10-21(29)12-19)16-7-18(11-20(28)9-16)24-25(34)32-6-2-1-3-23(32)33(26(24)35)14-15-4-5-22(30)31-13-15/h1-13H,14H2
AHBOGSPCSQGFML-UHFFFAOYSA-N
FC1=CC(=CC(Cl)=C1)C1=CC(F)=CC(=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(F)C=C2)C1=O
C26H15ClF3N3O2
null
null
3-{3'-chloro-5,5'-difluoro-[1,1'-biphenyl]-3-yl}-1-[(6-fluoropyridin-3-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C33H50N2O11S3/c1-19-8-9-22-20(2)29(43-30-33(22)21(19)12-13-32(3,44-30)45-46-33)42-27(38)11-10-26(37)41-15-17-49-48-16-14-40-25(36)7-5-4-6-24-28-23(18-47-24)34-31(39)35-28/h19-24,28-30H,4-18H2,1-3H3,(H2,34,35,39)/t19-,20-,21+,22+,23+,24+,28+,29-,30-,32-,33-/m1/s1
AHBQTMUDCDEXOL-KPBBEYMESA-N
[H][C@]12CS[C@@H](CCCCC(=O)OCCSSCCOC(=O)CCC(=O)O[C@@H]3O[C@]4([H])O[C@@]5(C)CC[C@@]6([H])[C@H](C)CC[C@@]([H])([C@H]3C)[C@@]46OO5)[C@@]1([H])NC(=O)N2
C33H50N2O11S3
[H]C12CSC(CCCCC(=O)OCCSSCCOC(=O)CCC(=O)OC3OC4([H])OC5(C)CCC6([H])C(C)CCC([H])(C3C)C46OO5)C1([H])NC(=O)N2
null
1-(2-{[2-({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)ethyl]disulfanyl}ethyl) (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0⁴,¹³.0⁸,¹³]hexadecan-10-yl butanedioate
null
null
null
InChI=1S/C14H19NO/c1-15-5-4-10-6-12-9-14(16)3-2-11(12)8-13(15)7-10/h2-3,9-10,13,16H,4-8H2,1H3
AHBSGVQXPZGWTH-UHFFFAOYSA-N
CN1CCC2CC1CC1=CC=C(O)C=C1C2
C14H19NO
CN1CCC2CC1CC1=CC=C(O)C=C1C2
null
11-methyl-11-azatricyclo[8.3.1.0³,⁸]tetradeca-3,5,7-trien-5-ol
null
null
null
InChI=1S/C23H20F6N4O4/c1-2-32-18(3-6-31-32)37-21(35)17-12-30-19(33(20(17)34)16-4-7-36-8-5-16)13-9-14(22(24,25)26)11-15(10-13)23(27,28)29/h3,6,9-12,16H,2,4-5,7-8H2,1H3
AHBSXXZZAKQWME-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(C2CCOCC2)C1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C23H20F6N4O4
null
null
1-ethyl-1H-pyrazol-5-yl 2-[3,5-bis(trifluoromethyl)phenyl]-1-(oxan-4-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C16H8F5IN4O/c17-14(18)8-1-2-10(23-5-8)13-11(3-4-12(22)26-13)27-15-24-6-9(7-25-15)16(19,20)21/h1-7,14H
AHBVNFJIHVANFV-UHFFFAOYSA-N
FC(F)C1=CC=C(N=C1)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=CC(I)=N1
C16H8F5IN4O
null
null
5'-(difluoromethyl)-6-iodo-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-2,2'-bipyridine
null
null
null
InChI=1S/C31H37NO4S/c1-4-21-18-32(37(34,35)24-9-5-20(2)6-10-24)19-29(21)36-23-8-12-25-22(17-23)7-11-27-26(25)15-16-31(3)28(27)13-14-30(31)33/h4-6,8-10,12,17,21,26-29H,1,7,11,13-16,18-19H2,2-3H3/t21-,26+,27+,28-,29+,31-/m0/s1
AHBYCYJFYFDGIS-YWOPCSQRSA-N
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O[C@@H]4CN(C[C@@H]4C=C)[S](=O)(=O)C4=CC=C(C)C=C4)C=C3CC[C@@]21[H]
C31H37NO4S
null
null
(3aS,3bR,9bS,11aS)-7-{[(3S,4S)-4-ethenyl-1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl]oxy}-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
null
null
null
InChI=1S/C8H4F3NO/c9-6-2-1-3-7(5(6)4-12)13-8(10)11/h1-3,8H
AHBZEVXFBMJSNR-UHFFFAOYSA-N
FC(F)OC1=C(C#N)C(F)=CC=C1
C8H4F3NO
C1=CC(=C(C(=C1)F)C#N)OC(F)F
2-(difluoromethoxy)-6-fluorobenzonitrile
2-(difluoromethoxy)-6-fluorobenzonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001530","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000362","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Benzonitrile","Phenoxy compound","Phenol ether","Fluorobenzene","Halobenzene...
{"no":1,"tw":1,"jp":3,"wo":4,"cn":5,"ep":5,"ca":2,"us":12}
null
InChI=1S/C20H18ClF3N4O3S/c1-32(29,30)19-17(26-12-28-7-3-2-4-8-28)9-13(11-25)18(27-19)31-14-5-6-16(21)15(10-14)20(22,23)24/h5-6,9-10,12H,2-4,7-8H2,1H3
AHCCLNWOQBAOOP-UHFFFAOYSA-N
C[S](=O)(=O)C1=NC(OC2=CC(=C(Cl)C=C2)C(F)(F)F)=C(C=C1N=CN1CCCCC1)C#N
C20H18ClF3N4O3S
null
null
2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methanesulfonyl-5-{[(piperidin-1-yl)methylidene]amino}pyridine-3-carbonitrile
null
null
null
InChI=1S/C19H18ClN3O3/c1-3-21-19(24)18(12-25-2)23-17-10-16(7-4-13(17)11-22-23)26-15-8-5-14(20)6-9-15/h4-12H,3H2,1-2H3,(H,21,24)/b18-12+
AHCDLZJYZONVMI-LDADJPATSA-N
CCNC(=O)C(=C/OC)\N1N=CC2=CC=C(OC3=CC=C(Cl)C=C3)C=C12
C19H18ClN3O3
null
null
(2E)-2-[6-(4-chlorophenoxy)-1H-indazol-1-yl]-N-ethyl-3-methoxyprop-2-enamide
null
null
null
InChI=1S/C15H10BrF3N4O4/c1-24-8-5-20-9(12-13(16)23-6-26-12)11(10(8)25-2)27-14-21-3-7(4-22-14)15(17,18)19/h3-6H,1-2H3
AHCFGDPGBGCYML-UHFFFAOYSA-N
COC1=C(OC)C(OC2=NC=C(C=N2)C(F)(F)F)=C(N=C1)C1=C(Br)N=CO1
C15H10BrF3N4O4
null
null
2-{[2-(4-bromo-1,3-oxazol-5-yl)-4,5-dimethoxypyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C22H41NO5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-23(5)14-19(25)21(27)22(28)20(26)15-24/h8,10,12,19-22,24-28H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12?/t19-,20+,21+,22+/m0/s1
AHCFPISSBXVQDJ-KZMIYJNMSA-N
CN(CC=C(C)CC\C=C(/C)CCC=C(C)C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
C22H41NO5
null
null
(2R,3R,4R,5S)-6-{methyl[(6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]amino}hexane-1,2,3,4,5-pentol
null
null
null
InChI=1S/C13H17N3O.ClH/c1-2-10-16-12(8-9-13(16)17)15-14-11-6-4-3-5-7-11;/h3-7,14H,2,8-10H2,1H3;1H
AHCFUQWTAYWMAQ-UHFFFAOYSA-N
Cl.CCCN1C(=O)CCC1=NNC1=CC=CC=C1
C13H18ClN3O
Cl.CCCN1C(=O)CCC1=NNC1=CC=CC=C1
null
5-(2-phenylhydrazin-1-ylidene)-1-propylpyrrolidin-2-one hydrochloride
null
null
null
InChI=1S/C27H21F4N5O7S/c1-3-12-44(39)21-18(27(29,30)31)7-6-17(20(21)28)24(37)36(25-34-33-23(43-25)22-32-9-11-40-22)14-41-26(38)42-16-5-4-15-8-10-35(2)19(15)13-16/h4-11,13H,3,12,14H2,1-2H3
AHCNMPITCXAWIQ-UHFFFAOYSA-N
CCC[S](=O)C1=C(C=CC(C(=O)N(COC(=O)OC2=CC=C3C=CN(C)C3=C2)C2=NN=C(O2)C2=NC=CO2)=C1F)C(F)(F)F
C27H21F4N5O7S
null
null
{1-[2-fluoro-3-(propane-1-sulfinyl)-4-(trifluoromethyl)phenyl]-N-[5-(1,3-oxazol-2-yl)-1,3,4-oxadiazol-2-yl]formamido}methyl 1-methyl-1H-indol-6-yl carbonate
null
null
null
InChI=1S/C22H25F3N4O.ClH/c1-21(2)15-6-4-3-5-13(15)11-18(21)28-14-7-8-17(27-12-14)19(22(23,24)25)29-10-9-16(26)20(29)30;/h3-8,12,16,18-19,28H,9-11,26H2,1-2H3;1H/t16-,18-,19-;/m0./s1
AHCNUHRHFCHKGV-HDHUNYPFSA-N
Cl.CC1(C)[C@H](CC2=CC=CC=C12)NC1=CC=C(N=C1)[C@H](N1CC[C@H](N)C1=O)C(F)(F)F
C22H26ClF3N4O
Cl.CC1(C)C(CC2=CC=CC=C12)NC1=CC=C(N=C1)C(N1CCC(N)C1=O)C(F)(F)F
null
(3S)-3-amino-1-[(1S)-1-(5-{[(2S)-1,1-dimethyl-2,3-dihydro-1H-inden-2-yl]amino}pyridin-2-yl)-2,2,2-trifluoroethyl]pyrrolidin-2-one hydrochloride
null
null
null
InChI=1S/C22H16ClF11N4O3S/c1-4-42(40)17-15(36-18-35-14(20(26,27)28)13(23)8-37(17)18)38(9(2)3)16(39)10-5-11(19(24,25)21(29,30)31)7-12(6-10)41-22(32,33)34/h5-9H,4H2,1-3H3
AHCNUSRBBBJEJE-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2N=C(C(Cl)=CN12)C(F)(F)F)N(C(C)C)C(=O)C1=CC(=CC(OC(F)(F)F)=C1)C(F)(F)C(F)(F)F
C22H16ClF11N4O3S
null
null
N-[6-chloro-3-(ethanesulfinyl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-3-(1,1,2,2,2-pentafluoroethyl)-N-(propan-2-yl)-5-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C12H10S/c1-8-6-10-9-4-2-3-5-11(9)13-12(10)7-8/h2-6H,7H2,1H3
AHCRYCAIWMCQSC-UHFFFAOYSA-N
CC1=CC2=C(C1)SC1=CC=CC=C21
C12H10S
CC1=CC2=C(C1)SC3=CC=CC=C32
2-methyl-3H-cyclopenta[b][1]benzothiole
4-methyl-7-thiatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),3,8,10-pentaene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0004150"],"substituents":["1-benzothiophene","Benzenoid","Heteroaromatic compound","Thiophene","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"superclass":"CHEMONTID:0000002","subclass":"...
{"de":1,"jp":1,"wo":1,"ep":1,"us":2}
null
InChI=1S/C18H24Cl2N4O/c19-15-4-3-14(11-16(15)20)22-7-9-23(10-8-22)18(25)17-12-24(6-5-21-17)13-1-2-13/h3-4,11,13,17,21H,1-2,5-10,12H2/t17-/m1/s1
AHCURLIPKIMYKT-QGZVFWFLSA-N
C1CC1N2CCN[C@H](C2)C(=O)N3CCN(CC3)C4=CC(=C(C=C4)Cl)Cl
C18H24Cl2N4O
C1CC1N2CCNC(C2)C(=O)N3CCN(CC3)C4=CC(=C(C=C4)Cl)Cl
[(2R)-4-cyclopropylpiperazin-2-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone
1-[(2R)-4-cyclopropylpiperazine-2-carbonyl]-4-(3,4-dichlorophenyl)piperazine
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0000060","CHEMONTID:0002316","CHEMONTID:0000284","CHEMONTID:0002564","CHEMONTID:0003901","CHEMONTID:0003357","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394...
{"us":2}
null
InChI=1S/C20H31N3O5/c1-13(28-20(2,3)4)17(23-16(24)12-21)18(25)22-15(19(26)27-5)11-14-9-7-6-8-10-14/h6-10,13,15,17H,11-12,21H2,1-5H3,(H,22,25)(H,23,24)/t13-,15+,17+/m1/s1
AHCWEHAFTUFVBR-KMFMINBZSA-N
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)OC(C)(C)C
C20H31N3O5
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)CN)C(C)OC(C)(C)C
null
methyl (2S)-2-[(2S,3R)-2-(2-aminoacetamido)-3-(tert-butoxy)butanamido]-3-phenylpropanoate
null
null
null
InChI=1S/C14H19N3O2/c1-4-19-11-5-6-12-10(7-11)8-13(15-12)14(18)17-16-9(2)3/h5-9,15-16H,4H2,1-3H3,(H,17,18)
AHCYTJPPGPGPQX-UHFFFAOYSA-N
CCOC1=CC=C2NC(=CC2=C1)C(=O)NNC(C)C
C14H19N3O2
null
null
5-ethoxy-N'-(propan-2-yl)-1H-indole-2-carbohydrazide
null
null
null
InChI=1S/C23H21N3O2S/c1-14-11-15(27-2)5-7-18(14)22-19-12-16(28-3)6-8-20(19)25-23(26-22)21-13-17(29-4)9-10-24-21/h5-13H,1-4H3
AHDBBKGJPNCNHT-UHFFFAOYSA-N
COC1=CC(C)=C(C=C1)C1=NC(=NC2=C1C=C(OC)C=C2)C1=CC(SC)=CC=N1
C23H21N3O2S
null
null
6-methoxy-4-(4-methoxy-2-methylphenyl)-2-[4-(methylsulfanyl)pyridin-2-yl]quinazoline
null
null
null
InChI=1S/C48H39NOSi/c1-51(2,3)40-28-23-35(24-29-40)34-21-25-38(26-22-34)49(46-19-12-20-47-43(46)31-32-50-47)39-27-30-42-41-17-10-11-18-44(41)48(45(42)33-39,36-13-6-4-7-14-36)37-15-8-5-9-16-37/h4-33H,1-3H3
AHDBQBJJTVBGJX-UHFFFAOYSA-N
C[Si](C)(C)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2C=COC2=CC=C1
C48H39NOSi
C[Si](C)(C)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2C=COC2=CC=C1
null
N-(9,9-diphenyl-9H-fluoren-2-yl)-N-[4'-(trimethylsilyl)-[1,1'-biphenyl]-4-yl]-1-benzofuran-4-amine
null
null
null
InChI=1S/C28H29N5O3S/c1-19-5-6-21(14-26(19)37(2,35)36)28(34)31-18-24-15-25-23(17-30-24)7-8-27(32-25)33-12-9-20(10-13-33)22-4-3-11-29-16-22/h3-8,11,14-17,20H,9-10,12-13,18H2,1-2H3,(H,31,34)
AHDCQHJKJQLSQZ-UHFFFAOYSA-N
null
C28H29N5O3S
null
4-methyl-3-methylsulfonyl-N-[[2-(4-pyridin-3-ylpiperidin-1-yl)-1,6-naphthyridin-7-yl]methyl]benzamide
3-methanesulfonyl-4-methyl-N-({2-[4-(pyridin-3-yl)piperidin-1-yl]-1,6-naphthyridin-7-yl}methyl)benzamide
null
null
null
InChI=1S/C34H40N5O12P/c1-5-46-30(42)17-28(24-7-11-26(12-8-24)48-22(3)40)50-52(44,21-45-16-15-39-20-38-32-33(35)36-19-37-34(32)39)51-29(18-31(43)47-6-2)25-9-13-27(14-10-25)49-23(4)41/h7-14,19-20,28-29H,5-6,15-18,21H2,1-4H3,(H2,35,36,37)
AHDHQUZUJWLBDI-UHFFFAOYSA-N
CCOC(=O)CC(O[P](=O)(COCCN1C=NC2=C(N)N=CN=C12)OC(CC(=O)OCC)C1=CC=C(OC(C)=O)C=C1)C1=CC=C(OC(C)=O)C=C1
C34H40N5O12P
null
null
ethyl 3-[4-(acetyloxy)phenyl]-3-[({1-[4-(acetyloxy)phenyl]-3-ethoxy-3-oxopropoxy}({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl})phosphoryl)oxy]propanoate
null
null
null
InChI=1S/C40H33N5/c1-44(31-19-11-5-12-20-31)37-27-25-35(42-37)39(29-15-7-3-8-16-29)33-23-24-34(41-33)40(30-17-9-4-10-18-30)36-26-28-38(43-36)45(2)32-21-13-6-14-22-32/h3-28,41H,1-2H3/b39-35-,40-36-
AHDHSDMPVJSESA-OVTCTGMWSA-N
CN(C1=N\C(C=C1)=C(/C1=CC=C(N1)C(=C1\C=CC(=N1)N(C)C1=CC=CC=C1)\C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C40H33N5
CN(C1=CC=CC=C1)C2=NC(=C(C3=CC=CC=C3)C4=CC=C(N4)C(=C5C=CC(=N5)N(C)C6=CC=CC=C6)C7=CC=CC=C7)C=C2
(5Z)-N-methyl-5-[[5-[(Z)-[5-(N-methylanilino)pyrrol-2-ylidene]-phenylmethyl]-1H-pyrrol-2-yl]-phenylmethylidene]-N-phenylpyrrol-2-amine
(2Z)-N-methyl-2-[(5-{[(2Z)-5-[methyl(phenyl)amino]-2H-pyrrol-2-ylidene](phenyl)methyl}-1H-pyrrol-2-yl)(phenyl)methylidene]-N-phenyl-2H-pyrrol-5-amine
null
null
null
InChI=1S/C13H11Cl2N3O4S/c1-2-18-11(13(21)22)9(15)10(16-18)7-4-3-6(14)12(23)17(7)5-8(19)20/h3-4H,2,5H2,1H3,(H,19,20)(H,21,22)
AHDISGWFOWSCQF-UHFFFAOYSA-N
CCN1N=C(C(Cl)=C1C(O)=O)C1=CC=C(Cl)C(=S)N1CC(O)=O
C13H11Cl2N3O4S
null
null
3-[1-(carboxymethyl)-5-chloro-6-sulfanylidene-1,6-dihydropyridin-2-yl]-4-chloro-1-ethyl-1H-pyrazole-5-carboxylic acid
null
null
null
InChI=1S/C14H6Cl2F4N2S/c15-6-1-2-7(18)12(11(6)20)22-10(5-17)21-14(16)13(22)8-3-4-9(19)23-8/h1-4H,5H2
AHDJCVSPUTXJAZ-UHFFFAOYSA-N
FCC1=NC(Cl)=C(N1C1=C(F)C(Cl)=CC=C1F)C1=CC=C(F)S1
C14H6Cl2F4N2S
null
null
4-chloro-1-(3-chloro-2,6-difluorophenyl)-2-(fluoromethyl)-5-(5-fluorothiophen-2-yl)-1H-imidazole
null
null
null
InChI=1S/C25H23N9O5S3/c1-41(36,37)20-9-4-3-8-18(20)16-11-27-25(28-12-16)31-22(35)21-19(13-30-42(2,38)39)29-14-34(21)17-7-5-6-15(10-17)23-32-33-24(26)40-23/h3-12,14,30H,13H2,1-2H3,(H2,26,33)(H,27,28,31,35)
AHDMEPHCECULSQ-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=C(N(C=N1)C1=CC(=CC=C1)C1=NN=C(N)S1)C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)[S](C)(=O)=O
C25H23N9O5S3
CS(=O)(=O)NCC1=C(N(C=N1)C1=CC(=CC=C1)C1=NN=C(N)S1)C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)S(C)(=O)=O
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-4-(methanesulfonamidomethyl)-N-[5-(2-methanesulfonylphenyl)pyrimidin-2-yl]-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C24H20ClF4N5O2S/c1-4-13-8-9-18(26)22(30-13)14-10-20(36-3)21(11-17(14)25)37-12-15-16(24(27,28)29)6-5-7-19(15)34-23(35)33(2)31-32-34/h5-11H,4,12H2,1-3H3
AHDOZMPWVQMNHJ-UHFFFAOYSA-N
CCC1=NC(=C(F)C=C1)C1=CC(OC)=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C24H20ClF4N5O2S
null
null
1-[2-({[5-chloro-4-(6-ethyl-3-fluoropyridin-2-yl)-2-methoxyphenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C22H17FN.C11H21N2.Ir/c2*1-14(2)15-6-8-16(9-7-15)22-20-11-10-19-17(4-3-5-21(19)23)18(20)12-13-24-22;1-8(2)10(12-5)7-11(13-6)9(3)4;/h2*3-8,10-14H,1-2H3;7-9H,1-6H3;/q3*-1;+3/i2*14D;8D,9D;
AHDQZLCZEKRECC-KBRKYEDUSA-N
[2H]C(C)(C)C1=CC=C2C3=C4C=CC5=C(F)C=CC=C5C4=CC=[N]3[Ir+3]345([C-]2=C1)[C-]1=CC(=CC=C1C1=C2C=CC6=C(F)C=CC=C6C2=CC=[N]31)C([2H])(C)C.[2H]C(C)(C)C([CH-]C(=[N]4C)C([2H])(C)C)=[N]5C
C55H55F2IrN4
null
null
null
null
null
null
InChI=1S/C24H30/c1-17(2)23(20-11-9-8-10-12-20)22(16-24(5,6)7)21-14-13-18(3)19(4)15-21/h8-16,23H,1H2,2-7H3/b22-16+/t23-/m1/s1
AHDSXGYRXACORJ-PLJYQOKSSA-N
CC(=C)[C@@H](\C(=C\C(C)(C)C)C1=CC(C)=C(C)C=C1)C1=CC=CC=C1
C24H30
null
null
1,2-dimethyl-4-[(3R,4Z)-2,6,6-trimethyl-3-phenylhepta-1,4-dien-4-yl]benzene
null
null
null
InChI=1S/C24H28ClN3O2S.2C2H4O2.2Cl.H3N.Pt/c1-17-8-9-19(16-27-17)24-21(18-10-12-20(13-11-18)31(2,29)30)15-22(25)23(28-24)7-5-3-4-6-14-26;2*1-2(3)4;;;;/h8-13,15-16H,3-7,14,26H2,1-2H3;2*1H3,(H,3,4);;;1H3;/q;;;2*-1;;+4/p-2
AHDVCLBEAXVBKQ-UHFFFAOYSA-L
CC(=O)[O-][Pt+4]([NH3])([Cl-])([Cl-])([NH2]CCCCCCC1=NC(C2=CN=C(C)C=C2)=C(C=C1Cl)C1=CC=C(C=C1)[S](C)(=O)=O)[O-]C(C)=O |c:23,25,27,33,35,t:15,18,20,31,(,11.67,;1.23,12.38,;1.23,13.8,;2.46,11.67,;4.92,13.09,;4.92,10.25,;2.46,14.51,;7.38,14.51,;7.38,11.67,;8.61,12.38,;9.84,11.67,;11.08,12.38,;12.31,11.67,;13.54,12.38,;14.7...
C28H37Cl3N4O6PtS
null
null
null
null
null
null
InChI=1S/C11H10BrNO2/c1-11(12)7-9(14)13(10(11)15)8-5-3-2-4-6-8/h2-6H,7H2,1H3
AHDVQBIVJFELLF-UHFFFAOYSA-N
CC1(Br)CC(=O)N(C1=O)C1=CC=CC=C1
C11H10BrNO2
null
null
3-bromo-3-methyl-1-phenylpyrrolidine-2,5-dione
null
null
null
InChI=1S/C20H19PS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h1-15H,16-17H2
AHDVZVQKINDDPC-UHFFFAOYSA-N
C1=CC=C(C=C1)P(CSC2=CC=CC=C2)CSC3=CC=CC=C3
C20H19PS2
C1=CC=C(C=C1)P(CSC2=CC=CC=C2)CSC3=CC=CC=C3
phenyl-bis(phenylsulfanylmethyl)phosphane
phenylbis[(phenylsulfanyl)methyl]phosphane
{"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0003863","CHEMONTID:0002279","CHEMONTID:0000401","CHEMONTID:0003260","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004631","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004631",...
null
null
InChI=1S/C13H18N6O2/c1-13(2,3)21-12(20)17-14-8-9-5-4-6-10(7-9)11-15-18-19-16-11/h4-7,14H,8H2,1-3H3,(H,17,20)(H,15,16,18,19)
AHDZCKLWBFVGBW-UHFFFAOYSA-N
CC(C)(C)OC(=O)NNCC1=CC=CC(=C1)C1=NN=NN1
C13H18N6O2
CC(C)(C)OC(=O)NNCC1=CC=CC(=C1)C2=NNN=N2
tert-butyl N-[[3-(2H-tetrazol-5-yl)phenyl]methylamino]carbamate
N'-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}(tert-butoxy)carbohydrazide
{"alternativeParents":["CHEMONTID:0004715","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000306","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"us":1}
null
InChI=1S/C10H13N2O4/c1-5-9(15)12(8(4)14)6(2)10(16)11(5)7(3)13/h5H,1-4H3
AHEAJOJCADEUCB-UHFFFAOYSA-N
C[C]1N(C(C)=O)C(=O)C(C)N(C(C)=O)C1=O
C10H13N2O4
null
null
1,4-diacetyl-2,5-dimethyl-3,6-dioxopiperazin-2-yl
null
null
null
InChI=1S/C21H16FN3O6/c1-12(26)18(25(29)30)19(27)17-11-23-20(13-3-9-16(31-2)10-4-13)24(21(17)28)15-7-5-14(22)6-8-15/h3-11,26H,1-2H3
AHEDSLUMQMSJCE-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NC=C(C(=O)C(=C(C)O)[N](=O)=O)C(=O)N1C1=CC=C(F)C=C1
C21H16FN3O6
COC1=CC=C(C=C1)C1=NC=C(C(=O)C(=C(C)O)N(=O)=O)C(=O)N1C1=CC=C(F)C=C1
null
3-(4-fluorophenyl)-5-(3-hydroxy-2-nitrobut-2-enoyl)-2-(4-methoxyphenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H11ClF5N3O4S/c1-3-32-8-13-28-29-19(33-13)27-18(30)9-4-5-10(20(24,25)26)17(14(9)22)34-12-7-6-11(21)16(31-2)15(12)23/h1,4-7H,8H2,2H3,(H,27,29,30)
AHEFWYFYCOAIIQ-UHFFFAOYSA-N
COC1=C(Cl)C=CC(SC2=C(C=CC(C(=O)NC3=NN=C(COC#C)O3)=C2F)C(F)(F)F)=C1F
C20H11ClF5N3O4S
null
null
3-[(4-chloro-2-fluoro-3-methoxyphenyl)sulfanyl]-N-{5-[(ethynyloxy)methyl]-1,3,4-oxadiazol-2-yl}-2-fluoro-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C30H45NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-25-26(4-2)31-28(23-18-19-23)27(22-16-17-22)29(25)33-30(32)24-20-21-24/h12-13,22-24H,3-11,14-21H2,1-2H3
AHEHZIKWIYBFIL-UHFFFAOYSA-N
CCCCCCCCCC=CCCC1=C(OC(=O)C2CC2)C(C2CC2)=C(N=C1CC)C1CC1
C30H45NO2
null
null
2,3-dicyclopropyl-6-ethyl-5-(tridec-3-en-1-yl)pyridin-4-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C15H25NO/c1-12-10-14(7-5-6-13(2)17)11-16-9-4-3-8-15(12)16/h7,10,13,15,17H,3-6,8-9,11H2,1-2H3/b14-7-/t13?,15-/m0/s1
AHEJLXVLILVPHL-DVKUMEHQSA-N
[H][C@@]12CCCCN1C\C(=C/CCC(C)O)C=C2C
C15H25NO
[H]C12CCCCN1CC(=CCCC(C)O)C=C2C
(5Z)-5-[(9aS)-1-methyl-4,6,7,8,9,9a-hexahydroquinolizin-3-ylidene]pentan-2-ol
5-[(7Z,9aS)-9-methyl-2,3,4,6,7,9a-hexahydro-1H-quinolizin-7-ylidene]pentan-2-ol
{"alternativeParents":["CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000222","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","substituents":["Quinolizine","Piperidine","Tert...
null
null
InChI=1S/C16H25N3O5S/c1-7-10(14(21)23-6)18-13(20)12-9(2)25-11(19-12)8-17-15(22)24-16(3,4)5/h10H,7-8H2,1-6H3,(H,17,22)(H,18,20)/t10-/m0/s1
AHEKLBNBQKDNAD-JTQLQIEISA-N
CC[C@H](NC(=O)C1=C(C)SC(CNC(=O)OC(C)(C)C)=N1)C(=O)OC
C16H25N3O5S
null
null
methyl (2S)-2-{[2-({[(tert-butoxy)carbonyl]amino}methyl)-5-methyl-1,3-thiazol-4-yl]formamido}butanoate
null
null
null
InChI=1S/C48H74N10O15/c1-25(2)21-33(45(69)56-34(48(72)73)22-26(3)4)55-43(67)31(15-18-38(61)62)54-46(70)35-13-10-20-58(35)37(60)24-51-47(71)40(27(5)6)57-44(68)32(16-19-39(63)64)53-42(66)30(14-17-36(50)59)52-41(65)29(49)23-28-11-8-7-9-12-28/h7-9,11-12,25-27,29-35,40H,10,13-24,49H2,1-6H3,(H2,50,59)(H,51,71)(H,52,65)(H,53,...
AHEKWODXPZOIMW-KFNJBGEYSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(O)=O
C48H74N10O15
null
null
(4S)-4-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-carbamoylbutanamido]-4-{[(1S)-1-({2-[(2S)-2-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C54H74N14O13S/c1-31(46(73)63-37(21-24-82-2)49(76)67-41(53(80)81)28-43(56)70)61-50(77)40(27-34-17-19-35(69)20-18-34)66-52(79)42-16-10-23-68(42)45(72)30-60-47(74)38(25-32-11-5-3-6-12-32)65-48(75)36(15-9-22-59-54(57)58)64-51(78)39(62-44(71)29-55)26-33-13-7-4-8-14-33/h3-8,11-14,17-20,31,36-42,69H,9-10,15-16,21-30,...
AHEXPMDZIINHGH-DDLCQNJHSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(O)=O
C54H74N14O13S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C21H17BrF3N5O4/c1-11-18(32-3)26-19(34-11)12-7-8-17(14(9-12)21(23,24)25)33-10-13-15(22)5-4-6-16(13)30-20(31)29(2)27-28-30/h4-9H,10H2,1-3H3
AHEYELQDUVMSLF-UHFFFAOYSA-N
COC1=C(C)OC(=N1)C1=CC(=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C21H17BrF3N5O4
null
null
1-(3-bromo-2-{[4-(4-methoxy-5-methyl-1,3-oxazol-2-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C43H32N4S/c1-3-27-13-20-39-34(23-27)35-24-28(4-2)14-21-40(35)46(39)30-16-18-36(44-25-30)43(48)37-19-17-31(26-45-37)47-38-12-8-7-11-33(38)42-32-10-6-5-9-29(32)15-22-41(42)47/h5-26H,3-4H2,1-2H3
AHFAWCBGXVJMSO-UHFFFAOYSA-N
CCC1=CC=C2N(C3=CC=C(CC)C=C3C2=C1)C1=CC=C(N=C1)C(=S)C1=NC=C(C=C1)N1C2=CC=CC=C2C2=C1C=CC1=CC=CC=C21
C43H32N4S
null
null
9-[6-(5-{7H-benzo[c]carbazol-7-yl}pyridine-2-carbothioyl)pyridin-3-yl]-3,6-diethyl-9H-carbazole
null
null
null
InChI=1S/C23H29BrO3/c1-23(14-26)19-11-18(20(23)15-7-3-2-4-8-15)21(24)22(19)27-13-17-10-6-5-9-16(17)12-25/h2-8,14,16-22,25H,9-13H2,1H3/t16-,17+,18+,19+,20+,21+,22+,23-/m0/s1
AHFBMZBMULXSPO-BHWGPCQFSA-N
[H][C@]12C[C@]([H])([C@@H](OC[C@H]3CC=CC[C@H]3CO)[C@@H]1Br)[C@](C)(C=O)[C@@H]2C1=CC=CC=C1
C23H29BrO3
[H]C12CC([H])(C(OCC3CC=CCC3CO)C1Br)C(C)(C=O)C2C1=CC=CC=C1
null
(1S,2R,3S,4R,5R,6R)-5-bromo-6-{[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy}-2-methyl-3-phenylbicyclo[2.2.1]heptane-2-carbaldehyde
null
null
null
InChI=1S/C28H28N.2C10H9N2.Ir/c1-16(2)21-9-10-24-26-22(21)7-8-23-25(26)20(14-28(24,5)6)15-29-27(23)19-12-17(3)11-18(4)13-19;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h7-12,15-16H,14H2,1-6H3;2*2-5,7-8H,1H3;/q-1;2*-3;+7/i3D3,4D3,14D2,16D;;;
AHFGJBHPTRWIGW-NLNZZZQTSA-N
C1(=[C-]2[Ir+7]34(=[C--]5N(C)C=CN5C5=CC=CC=[C-]35)(=[C--]3N(C)C=CN3C3=CC=CC=[C-]43)[N]3=CC4=C5C(C=CC6=C(C([2H])(C)C)C=CC(C(C4([2H])[2H])(C)C)=C56)=C3C2=CC(C([2H])([2H])[2H])=C1)C([2H])([2H])[2H] |c:6,12,21,27,35,38,40,46,58,62,68,t:0,10,14,25,29,33,55,(7.55,5.22,;8.79,6.13,;6.67,9.72,;8.71,13.36,;10.22,13.04,;10.85,11....
C48H46IrN5
null
null
5,7-di(²H₃)methyl-5',5'',14,14-tetramethyl-18-[(2-²H)propan-2-yl](13,13-²H₂)-10λ⁵-spiro[10λ⁵-aza-9-iridahexacyclo[13.6.2.0²,¹⁰.0³,⁸.0¹²,²².0¹⁹,²³]tricosane-9,7':6,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1,1'(12'),1''(12''),3,3',3'',5,6'(9),6''(9),7,8',8'',10,10',10'',12(22),15(23),16,18,20-icosaene-9,9...
null
null
null
InChI=1S/C20H21F2NO4S/c1-3-13(12-5-6-17-15(9-12)27-20(21,22)28-17)18-14(19-25-7-8-26-19)10-23-11-16(18)24-4-2/h5-6,9-11,13,19H,3-4,7-8H2,1-2H3
AHFHCWAKFKPUJX-UHFFFAOYSA-N
CCOC1=C(C(CC)C2=CC=C3SC(F)(F)OC3=C2)C(=CN=C1)C1OCCO1
C20H21F2NO4S
null
null
4-[1-(2,2-difluoro-2H-1,3-benzoxathiol-6-yl)propyl]-3-(1,3-dioxolan-2-yl)-5-ethoxypyridine
null
null
null
InChI=1S/C26H25BrN6O3/c27-19-4-1-3-17(13-19)20-14-21(18-6-7-22(29-15-18)33-9-11-36-12-10-33)32-26-24(20)25(30-16-31-26)28-8-2-5-23(34)35/h1,3-4,6-7,13-16H,2,5,8-12H2,(H,34,35)(H,28,30,31,32)
AHFIDYPIGRKJIK-UHFFFAOYSA-N
OC(=O)CCCNC1=NC=NC2=C1C(=CC(=N2)C1=CN=C(C=C1)N1CCOCC1)C1=CC(Br)=CC=C1
C26H25BrN6O3
C1COCCN1C2=NC=C(C=C2)C3=NC4=C(C(=C3)C5=CC(=CC=C5)Br)C(=NC=N4)NCCCC(=O)O
4-[[5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]butanoic acid
4-{[5-(3-bromophenyl)-7-[6-(morpholin-4-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-yl]amino}butanoic acid
{"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0001880","CHEMONTID:0004417","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0001262","CHEMONTID:0001098","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:000120...
{"wo":1}
null
InChI=1S/C9H10NOPS2/c1-10-12(11,8-4-2-6-13-8)9-5-3-7-14-9/h2-7H,1H3,(H,10,11)
AHFJENYWWAAZNJ-UHFFFAOYSA-N
CN[P](=O)(C1=CC=CS1)C1=CC=CS1
C9H10NOPS2
null
null
[bis(thiophen-2-yl)phosphoroso](methyl)amine
null
null
null
InChI=1S/C24H28O5/c1-5-28-23-13-19(9-7-16(23)3)21(26)11-18(15-25)12-22(27)20-10-8-17(4)24(14-20)29-6-2/h7-10,13-15,18H,5-6,11-12H2,1-4H3
AHFLCGBRFIOJSO-UHFFFAOYSA-N
CCOC1=C(C)C=CC(=C1)C(=O)CC(CC(=O)C1=CC(OCC)=C(C)C=C1)C=O
C24H28O5
null
null
4-(3-ethoxy-4-methylphenyl)-2-[2-(3-ethoxy-4-methylphenyl)-2-oxoethyl]-4-oxobutanal
null
null
null
InChI=1S/C16H15F4N3O2/c1-23(24-9-16(18,19)20)12-6-5-10-3-2-4-13(14(10)12)25-15-21-7-11(17)8-22-15/h2-4,7-8,12H,5-6,9H2,1H3
AHFLGSHJQKYRNH-UHFFFAOYSA-N
CN(OCC(F)(F)F)C1CCC2=CC=CC(OC3=NC=C(F)C=N3)=C12
C16H15F4N3O2
null
null
7-[(5-fluoropyrimidin-2-yl)oxy]-N-methyl-N-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-1-amine
null
null
null
InChI=1S/C31H27ClF3N3O4/c1-38(21-11-7-4-8-12-21)17-22-23(18-9-5-3-6-10-18)30(19-13-15-20(16-14-19)31(33,34)35)29(40,25(22)39)24-26(41-2)36-28(32)37-27(24)42-30/h3-16,22-23,25,39-40H,17H2,1-2H3/t22-,23-,25-,29+,30+/m1/s1
AHFSWEHOLAXSBR-GWGSFAESSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](CN(C)C4=CC=CC=C4)[C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)(F)F)=NC(Cl)=N1
C31H27ClF3N3O4
null
null
(2S,3R,4S,5S,6R)-10-chloro-12-methoxy-4-{[methyl(phenyl)amino]methyl}-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C23H16ClF5N2O5S/c1-2-37(33,34)16-8-11(22(25,26)27)9-30-18(16)14-10-31(12-6-7-12)19(17(24)20(14)32)13-4-3-5-15-21(13)36-23(28,29)35-15/h3-5,8-10,12H,2,6-7H2,1H3
AHFVVNVIQYOJDF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C(F)(F)F)C1=CN(C2CC2)C(=C(Cl)C1=O)C1=C2OC(F)(F)OC2=CC=C1
C23H16ClF5N2O5S
null
null
5'-chloro-1'-cyclopropyl-6'-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-(ethanesulfonyl)-5-(trifluoromethyl)-1',4'-dihydro-[2,3'-bipyridin]-4'-one
null
null
null
InChI=1S/C34H46N12O13/c35-11-25(48)38-13-26(49)39-15-28(51)43-20(6-7-30(53)54)32(56)45-21(8-18-4-2-1-3-5-18)31(55)41-14-27(50)40-16-29(52)44-22(9-19-12-37-17-42-19)33(57)46-23(34(58)59)10-24(36)47/h1-5,12,17,20-23H,6-11,13-16,35H2,(H2,36,47)(H,37,42)(H,38,48)(H,39,49)(H,40,50)(H,41,55)(H,43,51)(H,44,52)(H,45,56)(H,46,5...
AHFXHZBAIHCQCQ-MLCQCVOFSA-N
NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(N)=O)C(O)=O
C34H46N12O13
null
null
(4S)-4-{2-[2-(2-aminoacetamido)acetamido]acetamido}-4-{[(1S)-1-({[({[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H42N.C6H13NO2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;1-4(2)3-5(7)6(8)9/h15-17,19-20H,4-14,18,21-22H2,1-3H3;4-5H,3,7H2,1-2H3,(H,8,9)/q+1;/p-1/t;5-/m.0/s1
AHFXKMNLUQAEBA-ZSCHJXSPSA-M
CC(C)C[C@H](N)C([O-])=O.CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
C29H54N2O2
null
null
benzyldimethyltetradecylazanium (2S)-2-amino-4-methylpentanoate
null
null
null
InChI=1S/C23H18FN7O4S/c24-17-10-14(30-8-2-1-3-22(30)33)5-4-13(17)9-20(32)19-12-21(36(26,34)35)29-31(19)15-6-7-16-18(11-15)27-28-23(16)25/h1-8,10-12H,9H2,(H3,25,27,28)(H2,26,34,35)
AHGCUBSZHSPVNH-UHFFFAOYSA-N
NC1=NNC2=CC(=CC=C12)N1N=C(C=C1C(=O)CC1=C(F)C=C(C=C1)N1C=CC=CC1=O)[S](N)(=O)=O
C23H18FN7O4S
null
null
1-(3-amino-1H-indazol-6-yl)-5-{2-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]acetyl}-1H-pyrazole-3-sulfonamide
null
null
null
InChI=1S/C27H24O5/c1-4-17-11-10-16-19(17)27-21-15-9-8-14-20(21)26(32-27,18-12-6-5-7-13-18)22(24(28)30-2)23(27)25(29)31-3/h4-9,12-15H,1,10-11,16H2,2-3H3
AHGGDEPVBCFIIL-UHFFFAOYSA-N
COC(=O)C1=C(C(=O)OC)C2(OC1(C1=C(CCC1)C=C)C1=CC=CC=C21)C1=CC=CC=C1
C27H24O5
null
null
9,10-dimethyl 1-(2-ethenylcyclopent-1-en-1-yl)-8-phenyl-11-oxatricyclo[6.2.1.0²,⁷]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
null
null
null
InChI=1S/C47H59N9O7/c1-28(2)40(52-45(60)62-7)43(58)53-21-9-11-38(53)41-49-25-37(51-41)33-14-12-32(13-15-33)36-18-17-35(23-29(36)3)50-42(57)34-16-19-39(48-24-34)54-26-31(5)55(27-30(54)4)44(59)47(6)20-10-22-56(47)46(61)63-8/h12-19,23-25,28,30-31,38,40H,9-11,20-22,26-27H2,1-8H3,(H,49,51)(H,50,57)(H,52,60)/t30-,31+,38+,40+...
AHGGWBIZTIRNGD-UPBUYISJSA-N
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=C(C)C=C(NC(=O)C2=CC=C(N=C2)N2C[C@H](C)N(C[C@H]2C)C(=O)[C@]2(C)CCCN2C(=O)OC)C=C1
C47H59N9O7
null
null
methyl (2S)-2-[(2S,5R)-4-{5-[(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-2-methyl-[1,1'-biphenyl]-4-yl)carbamoyl]pyridin-2-yl}-2,5-dimethylpiperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate
null
null
null
InChI=1S/C23H22F4N2O3/c1-14-6-2-4-8-17(14)29-21(31)19-16(12-13-28-20(19)30)11-10-15-7-3-5-9-18(15)32-23(26,27)22(24)25/h2-11,16,19,22H,12-13H2,1H3,(H,28,30)(H,29,31)/b11-10+
AHGGWLVFRQMLOG-ZHACJKMWSA-N
CC1=C(NC(=O)C2C(CCNC2=O)\C=C\C2=C(OC(F)(F)C(F)F)C=CC=C2)C=CC=C1
C23H22F4N2O3
null
null
N-(2-methylphenyl)-2-oxo-4-[(E)-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]piperidine-3-carboxamide
null
null
null
InChI=1S/2C25H31N5O2.Ni/c2*1-4-6-15-30(16-7-5-2)20-13-14-21(22(31)17-20)28-29-25-26-18(3)23(27-25)24(32)19-11-9-8-10-12-19;/h2*8-14,17,31H,4-7,15-16H2,1-3H3,(H,26,27);/q;;+2/p-2
AHGHAXZUROYYNS-UHFFFAOYSA-L
CCCCN(CCCC)C1=CC=C2C([O-][Ni++]3([O-]C4=CC(=CC=C4[N]3=NC3=NC(C)=C(N3)C(=O)C3=CC=CC=C3)N(CCCC)CCCC)[N]2=NC2=NC(C)=C(N2)C(=O)C2=CC=CC=C2)=C1
C50H60N10NiO4
null
null
null
null
null
null
InChI=1S/C32H8F12N4O4S2/c33-29(34,35)51-17-5-1-13(2-6-17)19-21-25(49-23(19)15(9-45)10-46)28(54-32(42,43)44)22-20(14-3-7-18(8-4-14)52-30(36,37)38)24(16(11-47)12-48)50-26(22)27(21)53-31(39,40)41/h1-8H
AHGHSRTVVCQOCR-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C(C=C1)C1=C2C(OC1=C(C#N)C#N)=C(SC(F)(F)F)C1=C(C(OC1=C2SC(F)(F)F)=C(C#N)C#N)C1=CC=C(OC(F)(F)F)C=C1
C32H8F12N4O4S2
null
null
2-[11-(dicyanomethylidene)-6,12-bis[4-(trifluoromethoxy)phenyl]-2,8-bis[(trifluoromethyl)sulfanyl]-4,10-dioxatricyclo[7.3.0.0³,⁷]dodeca-1(12),2,6,8-tetraen-5-ylidene]propanedinitrile
null
null
null
InChI=1S/C27H23N5O4/c1-15-8-10-16(11-9-15)25-27-26-24(18-12-22(35-2)23(36-3)13-20(18)28-26)19(14-31(33)34)17-6-4-5-7-21(17)32(27)30-29-25/h4-13,19,28H,14H2,1-3H3
AHGIOGDBALJPLZ-UHFFFAOYSA-N
COC1=C(OC)C=C2C(NC3=C2C(C[N](=O)=O)C2=CC=CC=C2N2N=NC(=C32)C2=CC=C(C)C=C2)=C1
C27H23N5O4
null
null
17,18-dimethoxy-3-(4-methylphenyl)-13-(nitromethyl)-4,5,6,21-tetraazapentacyclo[12.7.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(14),2,4,7,9,11,15,17,19-nonaene
null
null
null
InChI=1S/C54H39BGeN2/c1-5-20-41(21-6-1)56(42-22-7-2-8-23-42,43-24-9-3-10-25-43)49-31-16-13-28-46(49)40-36-38-45(39-37-40)58-51-33-18-15-30-48(51)55-47-29-14-17-32-50(47)57(44-26-11-4-12-27-44)52-34-19-35-53(58)54(52)55/h1-39H
AHGNVMGNLKOOHH-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CC=C2B2C3=CC=CC=C3N(C3=CC=C(C=C3)C3=C(C=CC=C3)[Ge](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)C3=C2C1=CC=C3 |c:0,2,4,10,12,18,20,26,28,33,35,41,43,48,50,55,57,60,66,t:8,16,24,31,39,46,53,64,(20.84,3.08,;20.84,4.62,;19.51,5.39,;18.17,4.62,;18.17,3.08,;19.51,2.31,;16.84,5.39,;16.84,6.93,;18.17,7.7,;18.17,9...
C54H39BGeN2
null
null
8-phenyl-14-[2'-(triphenylgermyl)-[1,1'-biphenyl]-4-yl]-8,14-diaza-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
null
null
null
InChI=1S/C19H15F3N4OS2/c20-19(21,22)12-6-4-11(5-7-12)15-16(26-8-9-29-18(26)25-15)17(27)24-14-3-1-2-13(14)23-10-28/h4-9,13-14H,1-3H2,(H,24,27)/t13-,14-/m0/s1
AHGNXHQZHVQNJC-KBPBESRZSA-N
FC(F)(F)C1=CC=C(C=C1)C1=C(N2C=CSC2=N1)C(=O)N[C@H]1CCC[C@@H]1N=C=S
C19H15F3N4OS2
null
null
N-[(1S,2S)-2-isothiocyanatocyclopentyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
null
null
null
InChI=1S/C11H14O/c1-7-6-11(12)10-5-3-4-9(10)8(7)2/h6,12H,3-5H2,1-2H3
AHGOZBHCFOSLMA-UHFFFAOYSA-N
CC1=CC(=C2CCCC2=C1C)O
C11H14O
CC1=CC(=C2CCCC2=C1C)O
6,7-dimethyl-2,3-dihydro-1H-inden-4-ol
6,7-dimethyl-2,3-dihydro-1H-inden-4-ol
{"alternativeParents":["CHEMONTID:0004646","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000027","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Indane","1-hydroxy-2-unsubstituted benzenoid","Phenol","Organic oxygen com...
null
null
InChI=1S/C13H12N4OS/c1-19-13-16-11(15)10-9(6-18-12(10)17-13)7-2-4-8(14)5-3-7/h2-6H,14H2,1H3,(H2,15,16,17)
AHGPFIWYFUSRES-UHFFFAOYSA-N
CSC1=NC(N)=C2C(OC=C2C2=CC=C(N)C=C2)=N1
C13H12N4OS
null
null
5-(4-aminophenyl)-2-(methylsulfanyl)furo[2,3-d]pyrimidin-4-amine
null
null
null
InChI=1S/C34H46N2O4/c1-4-6-8-13-21-34(22-14-9-7-5-2)31-23-27(33(35-40-25(3)37)26-15-11-10-12-16-26)17-19-29(31)30-20-18-28(36(38)39)24-32(30)34/h17-20,23-24,26H,4-16,21-22H2,1-3H3
AHGQRUZUFZTPPY-UHFFFAOYSA-N
CCCCCCC1(CCCCCC)C2=CC(=CC=C2C2=CC=C(C=C12)[N](=O)=O)C(=NOC(C)=O)C1CCCCC1
C34H46N2O4
null
null
[cyclohexyl(9,9-dihexyl-7-nitro-9H-fluoren-2-yl)methylidene]amino acetate
null
null
null
InChI=1S/C13H12ClF8N3S2/c1-6(7-2-3-8(25-24-7)12(17,18)19)11(14,9(23)26)27-5-4-10(15,16)13(20,21)22/h2-3,6H,4-5H2,1H3,(H2,23,26)
AHGSUGZAPVCQBN-UHFFFAOYSA-N
CC(C1=CC=C(N=N1)C(F)(F)F)C(Cl)(SCCC(F)(F)C(F)(F)F)C(N)=S
C13H12ClF8N3S2
null
null
2-chloro-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]butanethioamide
null
null
null
InChI=1S/C16H13F6N5/c1-10-3-2-4-11(5-10)14-24-13(27(25-14)8-15(17,18)19)7-26-6-12(23-9-26)16(20,21)22/h2-6,9H,7-8H2,1H3
AHGVMTHHTSMSTP-UHFFFAOYSA-N
CC1=CC=CC(=C1)C1=NN(CC(F)(F)F)C(CN2C=NC(=C2)C(F)(F)F)=N1
C16H13F6N5
null
null
3-(3-methylphenyl)-1-(2,2,2-trifluoroethyl)-5-{[4-(trifluoromethyl)-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C13H13N3O2/c1-17-12-5-3-10(4-6-12)7-14-11-8-15-13(18-2)16-9-11/h3-9H,1-2H3
AHGWHPNRASGLMT-UHFFFAOYSA-N
COC1=CC=C(C=NC2=CN=C(OC)N=C2)C=C1
C13H13N3O2
null
null
1-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)methanimine
null
null
null
InChI=1S/C24H27Cl2N9O3S2/c1-13-8-18(26)28-35(13)12-19(39)33-4-6-34(7-5-33)24-27-23(30-40-24)32(3)22(38)20-16(36)9-14(10-17(20)37)21-15(25)11-31(2)29-21/h8,11,14,36H,4-7,9-10,12H2,1-3H3
AHHCUPFBOLVKAN-UHFFFAOYSA-N
CN(C(=O)C1=C(O)CC(CC1=O)C1=NN(C)C=C1Cl)C1=NSC(=N1)N1CCN(CC1)C(=S)CN1N=C(Cl)C=C1C
C24H27Cl2N9O3S2
null
null
4-(4-chloro-1-methyl-1H-pyrazol-3-yl)-N-(5-{4-[2-(3-chloro-5-methyl-1H-pyrazol-1-yl)ethanethioyl]piperazin-1-yl}-1,2,4-thiadiazol-3-yl)-2-hydroxy-N-methyl-6-oxocyclohex-1-ene-1-carboxamide
null
null
null
InChI=1S/C16H18O5/c1-11(2)8-9-20-16(19)7-5-13-4-6-14(18)15(10-13)21-12(3)17/h4-7,10,18H,1,8-9H2,2-3H3/b7-5-
AHHDQSZYPGWFRX-ALCCZGGFSA-N
CC(=C)CCOC(=O)/C=C\C1=CC(=C(C=C1)O)OC(=O)C
C16H18O5
CC(=C)CCOC(=O)C=CC1=CC(=C(C=C1)O)OC(=O)C
3-methylbut-3-enyl (Z)-3-(3-acetyloxy-4-hydroxyphenyl)prop-2-enoate
3-methylbut-3-en-1-yl (2Z)-3-[3-(acetyloxy)-4-hydroxyphenyl]prop-2-enoate
null
null
null