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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
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classyfire_classification
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185
2.81k
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patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C4H13N3.ClHO4.I.Pt/c5-1-3-7-4-2-6;2-1(3,4)5;;/h7H,1-6H2;(H,2,3,4,5);;/q;;-1;+2/p-1
AAACIFUGYABHIU-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.[I-][Pt++]12[NH2]CC[NH]1CC[NH2]2
C4H13ClIN3O4Pt
null
null
null
null
null
null
InChI=1S/F5NOS2/c1-9(2,3,4,5)6-8-7
AAACXSNSFYDRQL-UHFFFAOYSA-N
N(=S=O)S(F)(F)(F)(F)F
F5NOS2
N(=S=O)S(F)(F)(F)(F)F
pentafluoro-(sulfinylamino)-lambda6-sulfane
(pentafluoro-λ⁶-sulfanyl)(sulfinylidene)amine
{"alternativeParents":["CHEMONTID:0003944"],"directParent":"CHEMONTID:0000550","intermediateNodes":[],"kingdom":"CHEMONTID:0000001","subclass":"CHEMONTID:0000550","substituents":["Halogen oxide","Inorganic oxide"],"superclass":"CHEMONTID:0000423"}
null
null
InChI=1S/C24H21NO3/c26-15-18(14-17-8-2-1-3-9-17)25-24(27)28-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,15,18,23H,14,16H2,(H,25,27)/t18-/m1/s1
AAAFQLPJNOITCL-GOSISDBHSA-N
O=C[C@@H](CC1=CC=CC=C1)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
C24H21NO3
O=CC(CC1=CC=CC=C1)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
9H-fluoren-9-ylmethyl N-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamate
(9H-fluoren-9-yl)methyl N-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamate
{"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0001162","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000020","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Fluorene","Amp...
{"us":1}
null
InChI=1S/C27H27ClF3N5O4S2/c1-15-11-19(28)33-36(15)13-21(41)35-9-7-16(8-10-35)24-32-20(14-42-24)34(2)25(38)22(26(39)40-3)23(37)17-5-4-6-18(12-17)27(29,30)31/h4-6,11-12,14,16,22H,7-10,13H2,1-3H3
AAAKDLKPJVWFGE-UHFFFAOYSA-N
COC(=O)C(C(=O)N(C)C1=CSC(=N1)C1CCN(CC1)C(=S)CN1N=C(Cl)C=C1C)C(=O)C1=CC(=CC=C1)C(F)(F)F
C27H27ClF3N5O4S2
null
null
methyl 2-[(2-{1-[2-(3-chloro-5-methyl-1H-pyrazol-1-yl)ethanethioyl]piperidin-4-yl}-1,3-thiazol-4-yl)(methyl)carbamoyl]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate
null
null
null
InChI=1S/C22H22ClN5O3S/c1-5-14-7-6-8-17(28-22(29)27(3)25-26-28)16(14)12-30-18-10-9-15(11-13(18)2)19-20(23)31-21(24-19)32-4/h6-11H,5,12H2,1-4H3
AAALXNBZFDDRCC-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=C(Cl)OC(SC)=N1
C22H22ClN5O3S
null
null
1-[2-({4-[5-chloro-2-(methylsulfanyl)-1,3-oxazol-4-yl]-2-methylphenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H23ClF3N5O4/c1-4-23-12-17-16(6-5-7-18(17)25)19(23)30-32(13-31(23)20(34)29-2)21(35)33(22(36)37-3)15-10-8-14(9-11-15)24(26,27)28/h5-11H,4,12-13H2,1-3H3,(H,29,34)
AAAPJDNOYJEQML-UHFFFAOYSA-N
CCC12CC3=C(Cl)C=CC=C3C1=NN(CN2C(=O)NC)C(=O)N(C(=O)OC)C1=CC=C(C=C1)C(F)(F)F
C24H23ClF3N5O4
null
null
methyl N-[6-chloro-4a-ethyl-4-(methylcarbamoyl)-2H,3H,4H,4aH,5H-indeno[2,1-e][1,2,4]triazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]carbamate
null
null
null
InChI=1S/C23H16FNO6.2Na/c1-9(24)17-16-8-14(19(23(30)31)25(16)21(17)27)10-5-6-12-15(7-10)11-3-2-4-13(22(28)29)18(11)20(12)26;;/h2-7,9,16-17H,8H2,1H3,(H,28,29)(H,30,31);;/t9-,16-,17-;;/m1../s1
AAAQZQTVXOCIMK-DKKVIDGWSA-N
[H][C@]12CC(=C(N1C(=O)[C@]2([H])[C@@H](C)F)C(O)=O)C1=CC=C2C(=O)C3=C(C=CC=C3C2=C1)C(O)=O.[Na].[Na]
C23H16FNNa2O6
null
null
(5R,6R)-3-(8-carboxy-9-oxo-9H-fluoren-3-yl)-6-[(1R)-1-fluoroethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid disodium
null
null
null
InChI=1S/C36H54N8/c1-29-33-15-9-16-34(41-33)30(2)38-20-12-26-43(25-11-19-37-29)23-7-5-6-8-24-44-27-13-21-39-31(3)35-17-10-18-36(42-35)32(4)40-22-14-28-44/h9-10,15-18H,5-8,11-14,19-28H2,1-4H3/b37-29-,38-30-,39-31-,40-32-
AAAUQYBFCVIHPA-QXNQGYDJSA-N
C\C1=N\CCCN(CCCCCCN2CCC\N=C(C)/C3=CC=CC(=N3)\C(C)=N/CCC2)CCC\N=C(C)/C2=NC1=CC=C2
C36H54N8
null
null
(2Z,11Z)-7-{6-[(2Z,11Z)-2,12-dimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),2,11,13,15-pentaen-7-yl]hexyl}-2,12-dimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),2,11,13,15-pentaene
null
null
null
InChI=1S/C22H21F4N7O3/c1-11(2)13-6-5-7-16(33-22(34)31(4)29-30-33)14(13)10-35-18-9-15(23)17(8-12(18)3)32-21(36-19(24)25)27-20(26)28-32/h5-9,11,19H,10H2,1-4H3
AAAVJEJQOBVAJT-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2N=C(F)N=C2OC(F)F)C(F)=C1
C22H21F4N7O3
null
null
1-[2-({4-[5-(difluoromethoxy)-3-fluoro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-methylphenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C20H14N4O4.Cu.2I/c2*25-23(26)16-7-3-5-14(11-16)13-22-19-10-2-1-9-18(19)21-20(22)15-6-4-8-17(12-15)24(27)28;;;/h2*1-12H,13H2;;;/q;;+2;2*-1
AAAWUEOQCIZQBV-UHFFFAOYSA-N
[I-][Cu++]([I-])([N]1=C(N(CC2=CC(=CC=C2)[N](=O)=O)C2=CC=CC=C12)C1=CC(=CC=C1)[N](=O)=O)[N]1=C(N(CC2=CC(=CC=C2)[N](=O)=O)C2=CC=CC=C12)C1=CC(=CC=C1)[N](=O)=O
C40H28CuI2N8O8
null
null
null
null
null
null
InChI=1S/C16H13BrCl2N2O3S/c1-16(9-20,10-5-12(18)8-13(19)6-10)21-25(22,23)15-7-11(17)3-4-14(15)24-2/h3-8,21H,1-2H3
AAAYBIOQGIMQBL-UHFFFAOYSA-N
COC1=C(C=C(Br)C=C1)[S](=O)(=O)NC(C)(C#N)C1=CC(Cl)=CC(Cl)=C1
C16H13BrCl2N2O3S
null
null
5-bromo-N-[1-cyano-1-(3,5-dichlorophenyl)ethyl]-2-methoxybenzene-1-sulfonamide
null
null
null
InChI=1S/C20H16ClFN4O/c1-25(2)11-16-20(27)26-17-8-7-12(21)9-14(17)19(23-10-18(26)24-16)13-5-3-4-6-15(13)22/h3-9,11H,10H2,1-2H3/b16-11-
AABDCNGXHNXDKU-WJDWOHSUSA-N
CN(C)\C=C1/N=C2CN=C(C3=CC(Cl)=CC=C3N2C1=O)C1=C(F)C=CC=C1
C20H16ClFN4O
CN(C)C=C1N=C2CN=C(C3=CC(Cl)=CC=C3N2C1=O)C1=C(F)C=CC=C1
null
(4Z)-12-chloro-4-[(dimethylamino)methylidene]-9-(2-fluorophenyl)-2,5,8-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),5,8,10,12-pentaen-3-one
null
{"us":2}
null
InChI=1S/C46H34FNS/c1-45(2)34-14-6-5-13-31(34)33-26-39(32-24-19-27-11-9-12-28-25-37(45)42(33)43(32)41(27)28)48(30-22-20-29(47)21-23-30)38-17-10-16-36-44(38)49-40-18-8-7-15-35(40)46(36,3)4/h5-26H,1-4H3
AABFFQRJMNRUNY-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2SC2=C(C=CC=C12)N(C1=CC=C(F)C=C1)C1=C2C=CC3=C4C(=CC=C3)C=C3C(C(=C1)C1=CC=CC=C1C3(C)C)=C24
C46H34FNS
null
null
N-{2,2-dimethylhexacyclo[17.3.1.0³,⁸.0⁹,²².0¹²,²¹.0¹⁵,²⁰]tricosa-1(23),3,5,7,9,11,13,15(20),16,18,21-undecaen-11-yl}-N-(4-fluorophenyl)-9,9-dimethyl-9H-thioxanthen-4-amine
null
null
null
InChI=1S/C29H28N4O4/c1-33(12-13-34)18-23-24(16-31)28(35)27-25(14-22(36-2)17-32-27)37-29(28,21-10-8-19(15-30)9-11-21)26(23)20-6-4-3-5-7-20/h3-11,14,17,23-24,26,34-35H,12-13,18H2,1-2H3/t23-,24-,26+,28+,29-/m0/s1
AABFOSNCVBGIJU-NOEUETFMSA-N
COC1=CN=C2C(O[C@]3([C@@H]([C@@H](CN(C)CCO)[C@H](C#N)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=C1
C29H28N4O4
null
null
(2R,3R,4R,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-{[(2-hydroxyethyl)(methyl)amino]methyl}-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-3-carbonitrile
null
null
null
InChI=1S/C47H30BrN3/c48-42-30-28-34-14-8-10-18-40(34)44(42)43-39-17-9-7-13-33(39)27-29-41(43)35-21-25-38(26-22-35)47-50-45(36-15-5-2-6-16-36)49-46(51-47)37-23-19-32(20-24-37)31-11-3-1-4-12-31/h1-30H
AABHPAWUMJSGBK-UHFFFAOYSA-N
BrC1=C(C2=C(C=CC=C2)C=C1)C1=C(C=CC2=C1C=CC=C2)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C47H30BrN3
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=C(C7=CC=CC=C7C=C6)C8=C(C=CC9=CC=CC=C98)Br
2-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
2-{[1,1'-biphenyl]-4-yl}-4-(4-{2'-bromo-[1,1'-binaphthalen]-2-yl}phenyl)-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C24H32N2O5S/c1-5-14-30-22-16-20(12-13-21(22)31-15-8-9-19-10-11-19)17-25-24(27)23(18(4)6-2)26-32(28,29)7-3/h1,12-13,16,18-19,23,26H,6-7,10-11,14-15,17H2,2-4H3,(H,25,27)
AABITTHXBHPOHN-UHFFFAOYSA-N
CCC(C)C(N[S](=O)(=O)CC)C(=O)NCC1=CC(OCC#C)=C(OCC#CC2CC2)C=C1
C24H32N2O5S
null
null
N-({4-[(3-cyclopropylprop-2-yn-1-yl)oxy]-3-(prop-2-yn-1-yloxy)phenyl}methyl)-2-ethanesulfonamido-3-methylpentanamide
null
null
null
InChI=1S/C21H24Cl2N11O9PS3/c1-42-44(41,45-2)28-16(35)17(32-12-43-11-30(20(32)27-34(39)40)10-14-8-25-18(23)46-14)47-21(36)31-6-5-29(19(31)26-33(37)38)9-13-3-4-15(22)24-7-13/h3-4,7-8,17H,5-6,9-12H2,1-2H3,(H,28,35,41)/b26-19+,27-20+
AABJRAQFSCFDCG-VCNVVWDHSA-N
CO[P](=O)(NC(=O)C(SC(=O)N1CCN(CC2=CN=C(Cl)C=C2)\C1=N/[N](=O)=O)N1COCN(CC2=CN=C(Cl)S2)\C1=N/[N](=O)=O)SC
C21H24Cl2N11O9PS3
COP(=O)(NC(=O)C(SC(=O)N1CCN(CC2=CN=C(Cl)C=C2)C1=NN(=O)=O)N1COCN(CC2=CN=C(Cl)S2)C1=NN(=O)=O)SC
null
2-[(4E)-5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(nitroimino)-1,3,5-oxadiazinan-3-yl]-2-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitroimino)imidazolidine-1-carbonylsulfanyl]-N-[methoxy(methylsulfanyl)phosphoryl]acetamide
null
null
null
InChI=1S/C11H15N7S/c1-7-9-10(15-12-7)18(8(2)13-14-9)16-11(19)17-5-3-4-6-17/h3-6H2,1-2H3,(H,16,19)
AABNOYFZOBMISM-UHFFFAOYSA-N
CC1=NN=C2N(NC(=S)N3CCCC3)C(C)=NN=C12
C11H15N7S
CC1=NN=C2C1=NN=C(N2NC(=S)N3CCCC3)C
N-(3,7-dimethylpyrazolo[3,4-e][1,2,4]triazin-4-yl)pyrrolidine-1-carbothioamide
N-{3,7-dimethyl-4H-pyrazolo[3,4-e][1,2,4]triazin-4-yl}pyrrolidine-1-carbothioamide
{"alternativeParents":["CHEMONTID:0004107","CHEMONTID:0000218","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002005","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C35H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-39-35(38)28-25-33(40-31-20-16-29(36)17-21-31)27-34(26-28)41-32-22-18-30(37)19-23-32/h16-23,25-27H,2-15,24,36-37H2,1H3
AABPQUODYHQFAW-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCOC(=O)C1=CC(OC2=CC=C(N)C=C2)=CC(OC2=CC=C(N)C=C2)=C1
C35H48N2O4
CCCCCCCCCCCCCCCCOC(=O)C1=CC(=CC(=C1)OC2=CC=C(C=C2)N)OC3=CC=C(C=C3)N
hexadecyl 3,5-bis(4-aminophenoxy)benzoate
hexadecyl 3,5-bis(4-aminophenoxy)benzoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Diphenylether","Diaryl ether","Benzo...
{"us":7}
null
InChI=1S/C22H18F2O3/c23-18-10-15(11-19(24)12-18)14-27-22(26)13-21(16-4-2-1-3-5-16)17-6-8-20(25)9-7-17/h1-12,21,25H,13-14H2/t21-/m1/s1
AABPWXHFGGALAH-OAQYLSRUSA-N
OC1=CC=C(C=C1)[C@H](CC(=O)OCC1=CC(F)=CC(F)=C1)C1=CC=CC=C1
C22H18F2O3
null
null
(3,5-difluorophenyl)methyl (3R)-3-(4-hydroxyphenyl)-3-phenylpropanoate
null
null
null
InChI=1S/C18H13Br2FN2O4/c1-3-26-18(25)27-15-14(17(24)23(2)22-16(15)20)13-11-8-10(21)6-4-9(11)5-7-12(13)19/h4-8H,3H2,1-2H3
AABREDYOVGULAP-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1Br)C1=C(Br)C=CC2=C1C=C(F)C=C2
C18H13Br2FN2O4
null
null
3-bromo-5-(2-bromo-7-fluoronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C22H27BrN4O4/c23-17-10-15(22(28)26-5-3-6-26)11-18-21(17)25-19(12-24-18)27-7-9-29-16(13-27)14-31-20-4-1-2-8-30-20/h10-12,16,20H,1-9,13-14H2/t16-,20?/m0/s1
AABRFGNZPWFREN-DJZRFWRSSA-N
BrC1=CC(=CC2=C1N=C(C=N2)N1CCO[C@H](COC2CCCCO2)C1)C(=O)N1CCC1
C22H27BrN4O4
C1CCOC(C1)OCC2CN(CCO2)C3=CN=C4C=C(C=C(C4=N3)Br)C(=O)N5CCC5
azetidin-1-yl-[8-bromo-2-[(2S)-2-(oxan-2-yloxymethyl)morpholin-4-yl]quinoxalin-6-yl]methanone
6-(azetidine-1-carbonyl)-8-bromo-2-[(2S)-2-[(oxan-2-yloxy)methyl]morpholin-4-yl]quinoxaline
null
null
null
InChI=1S/C13H16O4S/c1-9-5-7-10(8-6-9)18(16,17)12-4-2-3-11(12)13(14)15/h5-8,11-12H,2-4H2,1H3,(H,14,15)/t11-,12-/m1/s1
AABSILDCDKWAMT-VXGBXAGGSA-N
CC1=CC=C(C=C1)[S](=O)(=O)[C@@H]1CCC[C@H]1C(O)=O
C13H16O4S
CC1=CC=C(C=C1)S(=O)(=O)C1CCCC1C(O)=O
(1S,2R)-2-(4-methylphenyl)sulfonylcyclopentane-1-carboxylic acid
(1S,2R)-2-(4-methylbenzenesulfonyl)cyclopentane-1-carboxylic acid
null
null
null
InChI=1S/C25H20ClN3O3S/c1-13-10-21(29-23(30)16-6-4-5-7-17(16)24(29)31)18(14(2)22(13)32-3)12-33-25-27-19-9-8-15(26)11-20(19)28-25/h4-11H,12H2,1-3H3,(H,27,28)
AABWDCQTZSGMKH-UHFFFAOYSA-N
COC1=C(C)C(CSC2=NC3=CC=C(Cl)C=C3N2)=C(C=C1C)N1C(=O)C2=CC=CC=C2C1=O
C25H20ClN3O3S
COC1=C(C)C(CSC2=NC3=CC=C(Cl)C=C3N2)=C(C=C1C)N1C(=O)C2=CC=CC=C2C1=O
null
2-(2-{[(6-chloro-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}-4-methoxy-3,5-dimethylphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C31H38ClFN2O5/c1-3-19(2)35(22-10-11-25(33)24(32)15-22)29(36)17-34-16-23(21-9-12-27-28(14-21)40-18-39-27)30(31(37)38)26(34)13-20-7-5-4-6-8-20/h9-12,14-15,19-20,23,26,30H,3-8,13,16-18H2,1-2H3,(H,37,38)/t19?,23-,26+,30-/m1/s1
AABWIGZVUXYNQW-ZDJKGFGSSA-N
CCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC1CCCCC1)C(O)=O)C1=CC=C2OCOC2=C1)C1=CC(Cl)=C(F)C=C1
C31H38ClFN2O5
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(butan-2-yl)(3-chloro-4-fluorophenyl)carbamoyl]methyl}-2-(cyclohexylmethyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C30H22N8O4S/c31-43(41,42)25-16-20-8-2-1-7-19(20)15-24(25)38-28-22(27(35-38)23-9-3-5-12-32-23)11-14-37(29(28)40)30-33-17-21(18-34-30)36-13-6-4-10-26(36)39/h1-10,12-13,15-18H,11,14H2,(H2,31,41,42)
AABWMBQYFIFPKR-UHFFFAOYSA-N
N[S](=O)(=O)C1=CC2=C(C=CC=C2)C=C1N1N=C(C2=C1C(=O)N(CC2)C1=NC=C(C=N1)N1C=CC=CC1=O)C1=CC=CC=N1
C30H22N8O4S
null
null
3-{7-oxo-6-[5-(2-oxo-1,2-dihydropyridin-1-yl)pyrimidin-2-yl]-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}naphthalene-2-sulfonamide
null
null
null
InChI=1S/C32H35N3O4S/c1-18-8-9-19(2)25(16-18)30(38-21(4)36)32(37)35-14-12-23(13-15-35)31-33-26(17-40-31)28-24-11-10-22-7-5-6-20(3)27(22)29(24)39-34-28/h5-9,16-17,23-24,29-30H,10-15H2,1-4H3
AABWUQCBLFZSLZ-UHFFFAOYSA-N
CC(=O)OC(C(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC2C1CCC1=CC=CC(C)=C21)C1=C(C)C=CC(C)=C1
C32H35N3O4S
null
null
1-(2,5-dimethylphenyl)-2-[4-(4-{9-methyl-3aH,4H,5H,9bH-naphtho[2,1-d][1,2]oxazol-3-yl}-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl acetate
null
null
null
InChI=1S/C28H33F2NO3/c1-3-5-6-9-18-34-22-15-12-20(13-16-22)23-10-7-8-11-26(23)31-28(32)27(33-4-2)21-14-17-24(29)25(30)19-21/h12-17,19,23,26-27H,3-5,7-8,10-11,18H2,1-2H3,(H,31,32)
AABYUQZZPVRGAO-UHFFFAOYSA-N
CCCC#CCOC1=CC=C(C=C1)C1CCCCC1NC(=O)C(OCC)C1=CC(F)=C(F)C=C1
C28H33F2NO3
null
null
2-(3,4-difluorophenyl)-2-ethoxy-N-{2-[4-(hex-2-yn-1-yloxy)phenyl]cyclohexyl}acetamide
null
null
null
InChI=1S/C11H10N2O/c1-7(6-12)9-3-4-11-10(5-9)13-8(2)14-11/h3-5,7H,1-2H3/t7-/m0/s1
AABZXFVUEXDOCX-ZETCQYMHSA-N
CC1=NC2=C(O1)C=CC(=C2)[C@@H](C)C#N
C11H10N2O
CC1=NC2=C(O1)C=CC(=C2)C(C)C#N
(2R)-2-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
(2R)-2-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
null
null
null
InChI=1S/C9H7IO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-5H,6H2/b4-3+
AACFKGATIHVYBK-ONEGZZNKSA-N
I\C=C\C1=CC=C2OCOC2=C1
C9H7IO2
IC=CC1=CC=C2OCOC2=C1
5-[(E)-2-iodoethenyl]-1,3-benzodioxole
5-[(E)-2-iodoethenyl]-2H-1,3-benzodioxole
null
{"wo":1}
null
InChI=1S/C38H26O2/c1-19-17-29-21-9-5-7-11-25(21)37(39-3)27-15-13-23-24-14-16-28-34-30(22-10-6-8-12-26(22)38(28)40-4)18-20(2)32(36(24)34)31(19)35(23)33(27)29/h5-18H,1-4H3
AACHDYIAJWFLTL-UHFFFAOYSA-N
COC1=C2C=CC=CC2=C2C=C(C)C3=C4C(C)=CC5=C6C=CC=CC6=C(OC)C6=CC=C(C7=CC=C1C2=C37)C4=C56
C38H26O2
null
null
12,21-dimethoxy-30,34-dimethylnonacyclo[18.10.2.2²,⁵.0³,¹⁶.0⁴,¹³.0⁶,¹¹.0¹⁷,³¹.0²²,²⁷.0²⁸,³²]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
null
null
null
InChI=1S/C24H26BrClN4O2/c1-24(2,29-12-11-17(14-29)27-23(31)32-3)20-15-30(18-8-6-7-16(26)13-18)28-22(20)19-9-4-5-10-21(19)25/h4-10,13,15,17H,11-12,14H2,1-3H3,(H,27,31)
AACKGIJFYUNJOA-UHFFFAOYSA-N
COC(=O)NC1CCN(C1)C(C)(C)C1=CN(N=C1C1=C(Br)C=CC=C1)C1=CC(Cl)=CC=C1
C24H26BrClN4O2
null
null
methyl N-(1-{2-[3-(2-bromophenyl)-1-(3-chlorophenyl)-1H-pyrazol-4-yl]propan-2-yl}pyrrolidin-3-yl)carbamate
null
null
null
InChI=1S/C22H24N2O3/c1-3-16-11-13-17(14-12-16)20-23-15-19(22(26)27-4-2)21(25)24(20)18-9-7-5-6-8-10-18/h1,11-15,18H,4-10H2,2H3
AACLEYTYKRMNNW-UHFFFAOYSA-N
CCOC(=O)C1=CN=C(N(C2CCCCCC2)C1=O)C1=CC=C(C=C1)C#C
C22H24N2O3
CCOC(=O)C1=CN=C(N(C2CCCCCC2)C1=O)C1=CC=C(C=C1)C#C
null
ethyl 1-cycloheptyl-2-(4-ethynylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C18H13F7N2O3S/c1-27(15(28)18(23,24)25)11-4-2-3-10(5-11)16(8-30-16)14-12(19)6-26-7-13(14)31(29)9-17(20,21)22/h2-7H,8-9H2,1H3
AACXPYFXAJDUSD-UHFFFAOYSA-N
CN(C(=O)C(F)(F)F)C1=CC=CC(=C1)C1(CO1)C1=C(F)C=NC=C1[S](=O)CC(F)(F)F
C18H13F7N2O3S
null
null
2,2,2-trifluoro-N-(3-{2-[3-fluoro-5-(2,2,2-trifluoroethanesulfinyl)pyridin-4-yl]oxiran-2-yl}phenyl)-N-methylacetamide
null
null
null
InChI=1S/C19H29NO5/c1-14-12-19(2,3)20-18(25-14)11-17(21)15-5-7-16(8-6-15)24-13-23-10-9-22-4/h5-8,14,17,21H,9-13H2,1-4H3
AACXWVKEZYZGRE-UHFFFAOYSA-N
COCCOCOC1=CC=C(C=C1)C(O)CC1=NC(C)(C)CC(C)O1
C19H29NO5
null
null
1-{4-[(2-methoxyethoxy)methoxy]phenyl}-2-(4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazin-2-yl)ethan-1-ol
null
null
null
InChI=1S/C21H16N2O3/c1-23-19(15-6-4-3-5-7-15)12-17(18(13-22)20(23)24)14-8-10-16(11-9-14)21(25)26-2/h3-12H,1-2H3
AACZFGQKIYULPU-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C1=C(C#N)C(=O)N(C)C(=C1)C1=CC=CC=C1
C21H16N2O3
COC(=O)C1=CC=C(C=C1)C1=C(C#N)C(=O)N(C)C(=C1)C1=CC=CC=C1
null
methyl 4-(3-cyano-1-methyl-2-oxo-6-phenyl-1,2-dihydropyridin-4-yl)benzoate
null
null
null
InChI=1S/C19H28O5/c1-12(2)9-18(20)23-16-8-7-15(22-14(5)6)11-17(16)24-19(21)10-13(3)4/h7-8,11-14H,9-10H2,1-6H3
AADCVYMTNAWQAY-UHFFFAOYSA-N
CC(C)CC(=O)OC1=C(C=C(C=C1)OC(C)C)OC(=O)CC(C)C
C19H28O5
CC(C)CC(=O)OC1=C(C=C(C=C1)OC(C)C)OC(=O)CC(C)C
[2-(3-methylbutanoyloxy)-4-propan-2-yloxyphenyl] 3-methylbutanoate
2-[(3-methylbutanoyl)oxy]-5-(propan-2-yloxy)phenyl 3-methylbutanoate
null
null
null
InChI=1S/C21H35N5O8/c1-13(2)17(19(30)23-11-16(28)34-3)25-18(29)15-8-6-10-26(15)20(31)14(24-21(32)33)7-4-5-9-22-12-27/h12-15,17,24H,4-11H2,1-3H3,(H,22,27)(H,23,30)(H,25,29)(H,32,33)/t14-,15-,17-/m0/s1
AADDBMVYFOCSDX-ZOBUZTSGSA-N
COC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC=O)NC(O)=O)C(C)C
C21H35N5O8
null
null
[(2S)-6-formamido-1-[(2S)-2-{[(1S)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamic acid
null
null
null
InChI=1S/C13H17NO4/c1-2-3-4-5-9-13(15)18-12-8-6-7-11(10-12)14(16)17/h6-8,10H,2-5,9H2,1H3
AADGXNADXAEBPP-UHFFFAOYSA-N
CCCCCCC(=O)OC1=CC=CC(=C1)[N+](=O)[O-]
C13H17NO4
CCCCCCC(=O)OC1=CC=CC(=C1)[N+](=O)[O-]
(3-nitrophenyl) heptanoate
3-nitrophenyl heptanoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004742","CHEMONTID:0004612","CHEMONTID:0000324","CHEMONTID:0001238","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
null
null
InChI=1S/C34H28N3.ClHO4/c1-36-23-20-26(29-9-4-7-13-33(29)36)17-15-25(28-19-22-35-32-12-6-3-11-31(28)32)16-18-27-21-24-37(2)34-14-8-5-10-30(27)34;2-1(3,4)5/h3-24H,1-2H3;(H,2,3,4,5)/q+1;/p-1
AADICRIBJYVUNV-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.CN1C=CC(=CC=C(C=CC2=CC=[N+](C)C3=C2C=CC=C3)C2=CC=NC3=C2C=CC=C3)C2=CC=CC=C12
C34H28ClN3O4
null
null
1-methyl-4-[5-(1-methyl-1,4-dihydroquinolin-4-ylidene)-3-(quinolin-4-yl)penta-1,3-dien-1-yl]quinolin-1-ium perchlorate
null
null
null
InChI=1S/C13H14N2O4/c16-12(11-5-8(13(17)18)3-4-14-11)15-9-1-2-10(15)7-19-6-9/h3-5,9-10H,1-2,6-7H2,(H,17,18)
AADJSEBGCRUKCT-UHFFFAOYSA-N
C1CC2COCC1N2C(=O)C3=NC=CC(=C3)C(=O)O
C13H14N2O4
C1CC2COCC1N2C(=O)C3=NC=CC(=C3)C(=O)O
2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)pyridine-4-carboxylic acid
2-{3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl}pyridine-4-carboxylic acid
null
null
null
InChI=1S/C19H13ClF3N3O4/c1-2-24-13-9-17(25-26(18(13)27)14-5-3-10(21)7-12(14)20)28-11-4-6-15-16(8-11)30-19(22,23)29-15/h3-9,24H,2H2,1H3
AADJTHDHUXCUKN-UHFFFAOYSA-N
CCNC1=CC(OC2=CC=C3OC(F)(F)OC3=C2)=NN(C1=O)C1=C(Cl)C=C(F)C=C1
C19H13ClF3N3O4
null
null
2-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)oxy]-4-(ethylamino)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C18H9F12N3OS/c19-15(9-5-6-31-13(7-9)18(23,24)25)16-12(17(20,21)22)8-14(34)33(32-16)10-1-3-11(4-2-10)35(26,27,28,29)30/h1-8,15H
AADOFTZNVLDJON-UHFFFAOYSA-N
FC(C1=CC=NC(=C1)C(F)(F)F)C1=NN(C(=O)C=C1C(F)(F)F)C1=CC=C(C=C1)[S](F)(F)(F)(F)F
C18H9F12N3OS
FC(C1=CC=NC(=C1)C(F)(F)F)C1=NN(C(=O)C=C1C(F)(F)F)C1=CC=C(C=C1)S(F)(F)(F)(F)F
null
6-{fluoro[2-(trifluoromethyl)pyridin-4-yl]methyl}-2-[4-(pentafluoro-λ⁶-sulfanyl)phenyl]-5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C20H14F3N3O2/c1-2-5-28-20(27)8-15(14-4-3-13(21)7-17(14)22)16(9-24)12-6-18(23)19(10-25)26-11-12/h2-4,6-7,11,15-16H,1,5,8H2/t15-,16-/m1/s1
AADRAHZIPJHUAK-HZPDHXFCSA-N
FC1=CC(F)=C(C=C1)[C@@H](CC(=O)OCC=C)[C@H](C#N)C1=CN=C(C#N)C(F)=C1
C20H14F3N3O2
null
null
prop-2-en-1-yl (3S,4S)-4-cyano-4-(6-cyano-5-fluoropyridin-3-yl)-3-(2,4-difluorophenyl)butanoate
null
null
null
InChI=1S/C38H65N11O13/c1-20(2)16-22(40)32(55)47-25(18-50)35(58)46-24(11-12-29(41)52)34(57)45-23(8-4-5-13-39)33(56)43-21(3)31(54)42-17-30(53)44-26(19-51)36(59)48-14-6-9-27(48)37(60)49-15-7-10-28(49)38(61)62/h20-28,50-51H,4-19,39-40H2,1-3H3,(H2,41,52)(H,42,54)(H,43,56)(H,44,53)(H,45,57)(H,46,58)(H,47,55)(H,61,62)/t21-,22...
AADVYEVPQAFMGC-VXBMVYAYSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
C38H65N11O13
null
null
(2S)-1-[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]hexanamido]propanamido]acetamido}-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C20H14ClF3N6OS/c1-10-8-30(2)29-15(10)14-7-12(21)16(28-27-14)11-5-3-4-6-13(11)26-19(31)17-18(20(22,23)24)32-9-25-17/h3-9H,1-2H3,(H,26,31)
AADYMIJHCDPWBG-UHFFFAOYSA-N
CN1C=C(C)C(=N1)C1=CC(Cl)=C(N=N1)C1=C(NC(=O)C2=C(SC=N2)C(F)(F)F)C=CC=C1
C20H14ClF3N6OS
null
null
N-{2-[4-chloro-6-(1,4-dimethyl-1H-pyrazol-3-yl)pyridazin-3-yl]phenyl}-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C21H12F3N5O3/c22-21(23,24)32-14-1-3-16-17(9-14)26-12-29(20(16)30)19-11-28-10-15(2-4-18(28)27-19)31-13-5-7-25-8-6-13/h1-12H
AAEDDHYFWUSEQW-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C2C(=O)N(C=NC2=C1)C1=CN2C=C(OC3=CC=NC=C3)C=CC2=N1
C21H12F3N5O3
null
null
3-[6-(pyridin-4-yloxy)imidazo[1,2-a]pyridin-2-yl]-7-(trifluoromethoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C22H17F5N2S/c1-13-11-28-12-15(18-5-2-3-8-29-18)19(13)21(6-4-7-21)20-16(23)9-14(10-17(20)24)30-22(25,26)27/h2-3,5,8-12H,4,6-7H2,1H3
AAENBZKQYQZJPM-UHFFFAOYSA-N
CC1=C(C(=CN=C1)C1=CC=CC=N1)C1(CCC1)C1=C(F)C=C(SC(F)(F)F)C=C1F
C22H17F5N2S
null
null
4'-(1-{2,6-difluoro-4-[(trifluoromethyl)sulfanyl]phenyl}cyclobutyl)-5'-methyl-2,3'-bipyridine
null
null
null
InChI=1S/C28H30O15/c1-10-18(30)22(34)24(36)27(40-10)43-26-23(35)20(32)16(7-29)42-28(26)41-12-4-2-11(3-5-12)13-8-37-14-6-15-25(39-9-38-15)21(33)17(14)19(13)31/h2-6,8,10,16,18,20,22-24,26-30,32-36H,7,9H2,1H3/t10-,16+,18-,20+,22+,23-,24+,26+,27+,28+/m0/s1
AAEYPOSYPJGMNM-WFHBHODCSA-N
C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC=C(C=C2)C2=COC3=C(C(O)=C4OCOC4=C3)C2=O)[C@H](O)[C@H](O)[C@H]1O
C28H30O15
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C2=COC3=C(C(O)=C4OCOC4=C3)C2=O)C(O)C(O)C1O
null
7-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-9-hydroxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one
null
null
null
InChI=1S/2C2H5N.2Cl.Pt/c2*1-2-3-1;;;/h2*3H,1-2H2;;;/q;;2*-1;+2
AAEZXBUASGITRQ-UHFFFAOYSA-N
[Cl-][Pt++]([Cl-])([NH]1CC1)[NH]1CC1
C4H10Cl2N2Pt
null
null
null
null
null
null
InChI=1S/C26H24ClNO2/c1-15-14-26(2,3)28-19-12-10-17-22-20(13-11-18(27)25(22)29-4)30-24(23(17)21(15)19)16-8-6-5-7-9-16/h5-14,24,28H,1-4H3
AAFCLZAGRFSAIO-UHFFFAOYSA-N
COC1=C2C(OC(C3=CC=CC=C3)C3=C4C(C)=CC(C)(C)NC4=CC=C23)=CC=C1Cl
C26H24ClNO2
CC1=CC(NC2=C1C3=C(C=C2)C4=C(C=CC(=C4OC)Cl)OC3C5=CC=CC=C5)(C)C
9-chloro-10-methoxy-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinoline
9-chloro-10-methoxy-2,2,4-trimethyl-5-phenyl-1H,2H,5H-chromeno[3,4-f]quinoline
{"alternativeparents":["CHEMONTID:0002817","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0003411","CHEMONTID:0000138","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"class":"CHEMONTID:0000334","directp...
{"ca":1,"cn":3,"ep":1,"jp":2,"us":4}
null
InChI=1S/C16H18ClFN4O/c1-9-8-22(16(2,3)15(23)20-12-7-11(12)18)21-13(9)14-10(17)5-4-6-19-14/h4-6,8,11-12H,7H2,1-3H3,(H,20,23)
AAFFDOUIUIQWHV-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(Cl)C=CC=N1)C(C)(C)C(=O)NC1CC1F
C16H18ClFN4O
CC1=CN(N=C1C1=C(Cl)C=CC=N1)C(C)(C)C(=O)NC1CC1F
null
2-[3-(3-chloropyridin-2-yl)-4-methyl-1H-pyrazol-1-yl]-N-(2-fluorocyclopropyl)-2-methylpropanamide
null
null
null
InChI=1S/C15H10F5N5O/c1-25-7-24-12(13(25)17)11-10(2-8(3-16)4-21-11)26-14-22-5-9(6-23-14)15(18,19)20/h2,4-7H,3H2,1H3
AAFGKGBWNASLKS-UHFFFAOYSA-N
CN1C=NC(=C1F)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=C(CF)C=N1
C15H10F5N5O
null
null
2-{[2-(5-fluoro-1-methyl-1H-imidazol-4-yl)-5-(fluoromethyl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C32H28FN3O2S/c1-32(2)18-29(39-25-13-5-4-6-14-25)30(31(32)37)28(36-38-3)17-26(23-11-8-12-24(33)16-23)27(20-35)22-10-7-9-21(15-22)19-34/h4-16,26-27H,17-18H2,1-3H3
AAFHENYCHAUFIN-UHFFFAOYSA-N
CON=C(CC(C(C#N)C1=CC(=CC=C1)C#N)C1=CC(F)=CC=C1)C1=C(CC(C)(C)C1=O)SC1=CC=CC=C1
C32H28FN3O2S
null
null
3-{1-cyano-4-[4,4-dimethyl-5-oxo-2-(phenylsulfanyl)cyclopent-1-en-1-yl]-2-(3-fluorophenyl)-4-(methoxyimino)butyl}benzonitrile
null
null
null
InChI=1S/C14H21O5PS/c1-9(2)18-20(16,19-10(3)4)11-8-13(15)17-14(11)12-6-5-7-21-12/h5-7,9-11,14H,8H2,1-4H3/t11-,14-/m1/s1
AAFOGJWRCINOHX-PJMYMDMSSA-N
CC(C)O[P](=O)(OC(C)C)[C@@H]1CC(=O)O[C@H]1C1=CC=CS1
C14H21O5PS
null
null
bis(propan-2-yl) [(2R,3R)-5-oxo-2-(thiophen-2-yl)oxolan-3-yl]phosphonate
null
null
null
InChI=1S/C21H21Cl2N3O6/c1-3-20(11-17(26-32-20)13-7-14(22)9-15(23)8-13)18(27)25-16-10-21(29-2,31-12-16)19(28)30-6-4-5-24/h3,7-9,16H,1,4,6,10-12H2,2H3,(H,25,27)
AAFVRZCPXPMCOP-UHFFFAOYSA-N
COC1(CC(CO1)NC(=O)C1(CC(=NO1)C1=CC(Cl)=CC(Cl)=C1)C=C)C(=O)OCCC#N
C21H21Cl2N3O6
COC1(CC(CO1)NC(=O)C1(CC(=NO1)C1=CC(Cl)=CC(Cl)=C1)C=C)C(=O)OCCC#N
null
2-cyanoethyl 4-[3-(3,5-dichlorophenyl)-5-ethenyl-4,5-dihydro-1,2-oxazole-5-amido]-2-methoxyoxolane-2-carboxylate
null
null
null
InChI=1S/C41H62O15/c1-19-36(44)28(46-6)15-33(50-19)55-37-20(2)51-31(14-27(37)43)56-38-21(3)52-32(16-29(38)47-7)53-24-10-11-40(4)23(12-24)13-26(42)34-25(40)9-8-22-17-48-41(5)35(22)30(18-49-41)54-39(34)45/h13,17,19-21,24-38,42-44H,8-12,14-16,18H2,1-7H3/t19-,20+,21+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37+,...
AAFWYAODWHKZTF-YWNCIGJHSA-N
C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@H]4CC[C@@]5([C@H]6CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC(=O)[C@@H]6[C@H](C=C5C4)O)C)C)C)C)OC)O
C41H62O15
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(CO8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O
(4S,5R,8S,12S,13S,16S,19R,22R)-12-hydroxy-8-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
(4S,5R,8S,12S,13S,16S,19R,22R)-12-hydroxy-8-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one
{"alternativeParents":["CHEMONTID:0002207","CHEMONTID:0001816","CHEMONTID:0004472","CHEMONTID:0002012","CHEMONTID:0001967","CHEMONTID:0001983","CHEMONTID:0001661","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C21H11F4NOS/c22-18-10-13(5-8-19(18)26-11-28)27-21(24,25)17-7-6-15-14-4-2-1-3-12(14)9-16(15)20(17)23/h1-8,10H,9H2
AAFYBSQHRYUOCY-UHFFFAOYSA-N
FC1=C(C=CC(OC(F)(F)C2=CC=C3C(CC4=CC=CC=C34)=C2F)=C1)N=C=S
C21H11F4NOS
null
null
2-[difluoro(3-fluoro-4-isothiocyanatophenoxy)methyl]-1-fluoro-9H-fluorene
null
null
null
InChI=1S/C16H11F3IN3O3/c17-16(18,19)13-11(8-4-2-1-3-5-8)14-21-9(6-7-10(24)25)12(20)15(26)23(14)22-13/h1-5,21H,6-7H2,(H,24,25)
AAFYYNYCAMBUAE-UHFFFAOYSA-N
OC(=O)CCC1=C(I)C(=O)N2N=C(C(=C2N1)C1=CC=CC=C1)C(F)(F)F
C16H11F3IN3O3
null
null
3-[6-iodo-7-oxo-3-phenyl-2-(trifluoromethyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl]propanoic acid
null
null
null
InChI=1S/C30H42N2O4.2ClH/c33-29(34)27-21-26-17-13-24(14-18-26)10-6-2-4-8-20-32-28(30(35)36)22-25-15-11-23(12-16-25)9-5-1-3-7-19-31-27;;/h11-18,27-28,31-32H,1-10,19-22H2,(H,33,34)(H,35,36);2*1H/t27-,28+;;
AAFYZGCMOVNREM-ZOOHPUMISA-N
OC(=O)[C@H]1CC2=CC=C(CCCCCCN[C@@H](CC3=CC=C(CCCCCCN1)C=C3)C(O)=O)C=C2.Cl.Cl
C30H44Cl2N2O4
null
null
(3R,16S)-4,17-diazatricyclo[22.2.2.2¹¹,¹⁴]triaconta-1(26),11,13,24,27,29-hexaene-3,16-dicarboxylic acid dihydrochloride
null
null
null
InChI=1S/C8H11P.3CO.Cl3Si.Fe.H/c1-9(2)8-6-4-3-5-7-8;3*1-2;1-4(2)3;;/h3-7H,1-2H3;;;;;;/q;;;;-1;+1;
AAGCAEIQTGOTMC-UHFFFAOYSA-N
[H-][Fe++](C#[O])(C#[O])(C#[O])([Si-](Cl)(Cl)Cl)[P](C)(C)C1=CC=CC=C1
C11H12Cl3FeO3PSi
null
null
[hydrido(hydrogeniuide)tris(hydroxymethyl)(trichloro-λ³-silanuidyl)ferriiumylium]dimethylphenyl-λ⁵-phosphanyl
null
null
null
InChI=1S/C13H7Br2FN4O2S/c1-21-6-2-19-13(20-3-6)22-11-9(15)7(14)4-17-10(11)8-5-18-12(16)23-8/h2-5H,1H3
AAGDDIAUUDDXFA-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC(Br)=C2Br)C2=CN=C(F)S2)N=C1
C13H7Br2FN4O2S
null
null
2-{[4,5-dibromo-2-(2-fluoro-1,3-thiazol-5-yl)pyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C16H9ClF6N4O2S/c1-6(28)2-9-12-8(17)3-7(15(18,19)20)4-11(12)27-14(25-9)13(10(5-24)26-27)30(29)16(21,22)23/h3-4,9,25H,2H2,1H3
AAGGWNAAMBFSOH-UHFFFAOYSA-N
CC(=O)CC1NC2=C(C(=NN2C2=CC(=CC(Cl)=C12)C(F)(F)F)C#N)[S](=O)C(F)(F)F
C16H9ClF6N4O2S
null
null
6-chloro-5-(2-oxopropyl)-3-trifluoromethanesulfinyl-8-(trifluoromethyl)-4H,5H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
null
null
null
InChI=1S/C24H26N2O6S2/c1-16-10-17(2)12-18(11-16)15-32-19-5-6-23-22(13-19)31-8-7-26(34(23,29)30)21(24(27)25-28)14-20-4-3-9-33-20/h3-6,9-13,21,28H,7-8,14-15H2,1-2H3,(H,25,27)/t21-/m1/s1
AAGIPQYEULIMET-OAQYLSRUSA-N
CC1=CC(COC2=CC=C3C(OCCN([C@H](CC4=CC=CS4)C(=O)NO)[S]3(=O)=O)=C2)=CC(C)=C1
C24H26N2O6S2
CC1=CC(COC2=CC=C3C(OCCN(C(CC4=CC=CS4)C(=O)NO)S3(=O)=O)=C2)=CC(C)=C1
null
(2R)-2-{7-[(3,5-dimethylphenyl)methoxy]-1,1-dioxo-3,4-dihydro-2H-5,1λ⁶,2-benzoxathiazepin-2-yl}-N-hydroxy-3-(thiophen-2-yl)propanamide
null
null
null
InChI=1S/C14H25NO2.ClH/c1-2-3-4-5-10-17-13(16)14(15,11-6-7-11)12-8-9-12;/h11-12H,2-10,15H2,1H3;1H
AAGLZLWNTQOEDG-UHFFFAOYSA-N
CCCCCCOC(=O)C(C1CC1)(C2CC2)N.Cl
C14H26ClNO2
CCCCCCOC(=O)C(C1CC1)(C2CC2)N.Cl
hexyl 2-amino-2,2-dicyclopropylacetate;hydrochloride
hexyl 2-amino-2,2-dicyclopropylacetate hydrochloride
null
null
null
InChI=1S/C22H23NO8/c1-4-28-21(26)17-13-9-6-11-12(31-8-30-11)7-10(9)14(18(17)22(27)29-5-2)16-15(13)19(24)23(3)20(16)25/h6-7,13-18H,4-5,8H2,1-3H3
AAGRQDJFXPUASE-UHFFFAOYSA-N
CCOC(=O)C1C2C3C(C(C1C(=O)OCC)C1=CC4=C(OCO4)C=C21)C(=O)N(C)C3=O
C22H23NO8
null
null
17,18-diethyl 14-methyl-13,15-dioxo-5,7-dioxa-14-azapentacyclo[9.5.2.0²,¹⁰.0⁴,⁸.0¹²,¹⁶]octadeca-2,4(8),9-triene-17,18-dicarboxylate
null
null
null
InChI=1S/C24H49BP.BrH/c1-4-7-19-26(20-8-5-2,21-9-6-3)22-11-10-18-25-23-14-12-15-24(25)17-13-16-23;/h23-24H,4-22H2,1-3H3;1H/q+1;/p-1
AAGXPSSCWIHNDY-UHFFFAOYSA-M
[Br-].CCCC[P+](CCCC)(CCCC)CCCCB1C2CCCC1CCC2
C24H49BBrP
null
null
(4-{9-borabicyclo[3.3.1]nonan-9-yl}butyl)tributylphosphanium bromide
null
null
null
InChI=1S/C21H21FN4O4/c1-4-29-21(20(27)25-12-16-8-19(28-3)24-11-13(16)2)9-18(26-30-21)15-5-14(10-23)6-17(22)7-15/h5-8,11H,4,9,12H2,1-3H3,(H,25,27)
AAGYHCCKSAZKML-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(=CC(F)=C1)C#N)C(=O)NCC1=C(C)C=NC(OC)=C1
C21H21FN4O4
null
null
3-(3-cyano-5-fluorophenyl)-5-ethoxy-N-[(2-methoxy-5-methylpyridin-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C9H9F2N3O3S.ClH/c1-18(16,17)7-2-4(5(10)3-6(7)11)8(15)14-9(12)13;/h2-3H,1H3,(H4,12,13,14,15);1H
AAGYXADJMDRMTJ-UHFFFAOYSA-N
Cl.C[S](=O)(=O)C1=C(F)C=C(F)C(=C1)C(=O)NC(N)=N
C9H10ClF2N3O3S
null
null
N-carbamimidoyl-2,4-difluoro-5-methanesulfonylbenzamide hydrochloride
null
null
null
InChI=1S/C32H40F2N2O3/c1-3-5-7-8-9-10-12-30(34)32(37)39-29-19-13-24(14-20-29)26-21-35-31(36-22-26)25-15-17-28(18-16-25)38-23-27(33)11-6-4-2/h13-22,27,30H,3-12,23H2,1-2H3/t27-,30+/m1/s1
AAHASFGTYVOMTB-OFSOJUDTSA-N
CCCCCCCC[C@H](F)C(=O)OC1=CC=C(C=C1)C1=CN=C(N=C1)C1=CC=C(OC[C@H](F)CCCC)C=C1
C32H40F2N2O3
CCCCCCCCC(F)C(=O)OC1=CC=C(C=C1)C1=CN=C(N=C1)C1=CC=C(OCC(F)CCCC)C=C1
[4-[2-[4-[(2R)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluorodecanoate
4-[2-(4-{[(2R)-2-fluorohexyl]oxy}phenyl)pyrimidin-5-yl]phenyl (2S)-2-fluorodecanoate
{"alternativeParents":["CHEMONTID:0002319","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000324","CHEMONTID:0003001","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:000102...
null
null
InChI=1S/C50H32N4Si/c1-55(2)43-24-10-6-15-32(43)33-26-25-30(28-44(33)55)47-37-16-3-7-21-39(37)51-50(52-47)53-41-23-9-5-17-38(41)46-42(53)27-29-13-11-18-34-36-20-12-19-35-31-14-4-8-22-40(31)54(48(35)36)49(46)45(29)34/h3-28H,1-2H3
AAHCIPGONFFZKB-UHFFFAOYSA-N
C[Si]1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=NC(=NC2=C1C=CC=C2)N1C2=CC=CC=C2C2=C1C=C1C=CC=C3C4=CC=CC5=C4N(C4=CC=CC=C54)C2=C13
C50H32N4Si
null
null
9-(4-{8,8-dimethyl-8-silatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}quinazolin-2-yl)-9,28-diazaoctacyclo[14.12.1.1¹⁷,²¹.0²,¹⁰.0³,⁸.0¹²,²⁹.0²²,²⁷.0²⁸,³⁰]triaconta-1(29),2(10),3,5,7,11,13,15,17,19,21(30),22,24,26-tetradecaene
null
null
null
InChI=1S/C18H8F11N3O/c1-7-2-8(4-9(3-7)15(19,20)18(27,28)29)14-31-13(32-33-14)12-10(16(21,22)23)5-30-6-11(12)17(24,25)26/h2-6H,1H3
AAHGEIQAWWJECS-UHFFFAOYSA-N
CC1=CC(=CC(=C1)C(F)(F)C(F)(F)F)C1=NC(=NO1)C1=C(C=NC=C1C(F)(F)F)C(F)(F)F
C18H8F11N3O
null
null
4-{5-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-oxadiazol-3-yl}-3,5-bis(trifluoromethyl)pyridine
null
null
null
InChI=1S/C22H18F3N7O4S/c1-32-20(28-30-31-32)19(14-6-3-2-4-7-14)29-35-11-15-13-37-21(26-15)27-18(33)12-34-16-8-5-9-17(10-16)36-22(23,24)25/h2-10,13H,11-12H2,1H3,(H,26,27,33)
AAHGLWXMQWLHIP-UHFFFAOYSA-N
CN1N=NN=C1C(=NOCC1=CSC(NC(=O)COC2=CC(OC(F)(F)F)=CC=C2)=N1)C1=CC=CC=C1
C22H18F3N7O4S
null
null
N-{4-[({[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)(phenyl)methylidene]amino}oxy)methyl]-1,3-thiazol-2-yl}-2-[3-(trifluoromethoxy)phenoxy]acetamide
null
null
null
InChI=1S/C4H4.Cr.O2/c1-2-4-3-1;;1-2/h1-4H;;/q;+2;-2
AAHHAZPGUUJEGV-UHFFFAOYSA-N
[O-]1[O-][Cr++]1123[CH]4=[CH]1[CH]2=[CH]34
C4H4CrO2
[O-]1[O-][Cr++]1123[CH]4=[CH]1[CH]2=[CH]34
null
2λ³,3λ³-dioxa-1-chromaspiro[cyclopropane-1,1'-tetracyclo[2.1.0.0¹,³.0²,⁵]pentane]-2',4'-diene-1,1-bis(ylium)-2,3-diide
null
null
null
InChI=1S/C19H20O3S/c1-3-4-8-18(17-9-6-5-7-10-17)15-22-23(20,21)19-13-11-16(2)12-14-19/h1,5-7,9-14,18H,4,8,15H2,2H3/i1+1
AAHPJAFTZVKLKK-OUBTZVSYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)OCC(CCC#[13CH])C1=CC=CC=C1
C19H20O3S
CC1=CC=C(C=C1)S(=O)(=O)OCC(CCC#C)C2=CC=CC=C2
2-phenylhex-5-ynyl 4-methylbenzenesulfonate
2-phenyl(6-¹³C)hex-5-yn-1-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C13H20O3/c1-5-7(2)12-11-10(6-15-13(11)14)8(3)9(4)16-12/h7-10H,5-6H2,1-4H3/t7?,8-,9-,10-/m0/s1
AAHWXJUQSQBIIS-CFEUDACVSA-N
[H][C@@]12COC(=O)C1=C(O[C@@H](C)[C@@H]2C)C(C)CC
C13H20O3
[H]C12COC(=O)C1=C(OC(C)C2C)C(C)CC
(6S,7R,7aS)-4-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-3-one
(6S,7R,7aS)-4-(butan-2-yl)-6,7-dimethyl-1H,3H,6H,7H,7aH-furo[3,4-c]pyran-3-one
null
null
null
InChI=1S/C22H17F9N4O/c1-11-5-7-35(10-11)16-9-14(21(26,27)28)15(34-18(16)22(29,30)31)8-12(2)33-19(36)17-13(20(23,24)25)4-3-6-32-17/h3-7,9-10,12H,8H2,1-2H3,(H,33,36)
AAHZUHQECPYXAA-UHFFFAOYSA-N
CC(CC1=NC(=C(C=C1C(F)(F)F)N1C=CC(C)=C1)C(F)(F)F)NC(=O)C1=C(C=CC=N1)C(F)(F)F
C22H17F9N4O
null
null
N-{1-[5-(3-methyl-1H-pyrrol-1-yl)-3,6-bis(trifluoromethyl)pyridin-2-yl]propan-2-yl}-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C25H18N8O4S/c1-38(36,37)21-8-3-2-7-18(21)24-27-12-15(13-28-24)9-20(34)22-19(11-26)29-14-33(22)17-6-4-5-16(10-17)23-30-25(35)32-31-23/h2-8,10,12-14H,9H2,1H3,(H2,30,31,32,35)
AAIGSXNUFVOMRQ-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C=CC=C1)C1=NC=C(CC(=O)C2=C(N=CN2C2=CC(=CC=C2)C2=NNC(=O)N2)C#N)C=N1
C25H18N8O4S
null
null
5-{2-[2-(2-methanesulfonylphenyl)pyrimidin-5-yl]acetyl}-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H-imidazole-4-carbonitrile
null
null
null
InChI=1S/C33H45N7O10/c1-19(2)28(32(46)37-24(14-15-26(34)41)30(44)36-20(3)29(43)40-35)39-31(45)25(16-27(42)49-17-21-8-6-5-7-9-21)38-33(47)50-18-22-10-12-23(48-4)13-11-22/h5-13,19-20,24-25,28H,14-18,35H2,1-4H3,(H2,34,41)(H,36,44)(H,37,46)(H,38,47)(H,39,45)(H,40,43)/t20-,24-,25-,28-/m0/s1
AAIJHGZTCBAGGA-QIBSBUDHSA-N
COC1=CC=C(COC(=O)N[C@@H](CC(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NN)C=C1
C33H45N7O10
null
null
benzyl (3S)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-(hydrazinecarbonyl)ethyl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-({[(4-methoxyphenyl)methoxy]carbonyl}amino)propanoate
null
null
null
InChI=1S/C20H18ClN7O4S/c1-3-33(30,31)18-16(23-14-5-4-13(21)25-28(14)18)27-9-6-12-15(17(27)29)24-19(26(12)2)32-11-20(10-22)7-8-20/h4-6,9H,3,7-8,11H2,1-2H3
AAIKYMNKIFHVSC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=NN12)N1C=CC2=C(N=C(OCC3(CC3)C#N)N2C)C1=O
C20H18ClN7O4S
null
null
1-[({5-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-1-methyl-4-oxo-1H,4H,5H-imidazo[4,5-c]pyridin-2-yl}oxy)methyl]cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C19H24N8O8/c20-9-1-2-26(19(32)25-9)17-13(30)11(28)7(34-17)3-33-4-8-12(29)14(31)18(35-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H2,20,25,32)(H2,21,22,23)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
AAIORFJKTKTZBZ-KPKSGTNCSA-N
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
C19H24N8O8
NC1=NC(=O)N(C=C1)C1OC(COCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O
4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
4-amino-1-[(2R,3R,4S,5R)-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyrimidin-2-one
{"alternativeParents":["CHEMONTID:0000480","CHEMONTID:0002203","CHEMONTID:0002987","CHEMONTID:0000291","CHEMONTID:0001262","CHEMONTID:0002202","CHEMONTID:0003886","CHEMONTID:0001540","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001967","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:000414...
null
null
InChI=1S/C22H16F5N5O4S/c1-2-37(35,36)20-18(29-16-9-8-15(30-31(16)20)17(33)11-6-7-11)32-19(34)12-4-3-5-14(13(12)10-28-32)21(23,24)22(25,26)27/h3-5,8-11H,2,6-7H2,1H3
AAITTWFWDALDJH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(=O)C1CC1)N1N=CC2=C(C=CC=C2C1=O)C(F)(F)C(F)(F)F
C22H16F5N5O4S
null
null
2-[6-cyclopropanecarbonyl-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C17H12BrF/c1-11-5-4-6-12(9-11)15-10-16(19)13-7-2-3-8-14(13)17(15)18/h2-10H,1H3
AAIXDWXDJHVVPY-UHFFFAOYSA-N
CC1=CC=CC(=C1)C1=C(Br)C2=C(C=CC=C2)C(F)=C1
C17H12BrF
null
null
1-bromo-4-fluoro-2-(3-methylphenyl)naphthalene
null
null
null
InChI=1S/C18H23NO3S/c1-3-13-9-6-7-12(2)17(13)19-18(20)16-11-14-8-4-5-10-15(14)23(16,21)22/h4-5,8,10-13,17H,3,6-7,9H2,1-2H3,(H,19,20)
AAIYYUJWOQIFKY-UHFFFAOYSA-N
CCC1CCCC(C1NC(=O)C2=CC3=CC=CC=C3S2(=O)=O)C
C18H23NO3S
CCC1CCCC(C1NC(=O)C2=CC3=CC=CC=C3S2(=O)=O)C
N-(2-ethyl-6-methylcyclohexyl)-1,1-dioxo-1-benzothiophene-2-carboxamide
N-(2-ethyl-6-methylcyclohexyl)-1,1-dioxo-1λ⁶-benzothiophene-2-carboxamide
{"alternativeParents":["CHEMONTID:0000505","CHEMONTID:0001663","CHEMONTID:0000002","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002448","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substitu...
null
null
InChI=1S/C16H17NO4S/c1-22(19,20)21-12-11-13-7-9-15(10-8-13)17-16(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18)
AAIZMPGHLCATBO-UHFFFAOYSA-N
C[S](=O)(=O)OCCC1=CC=C(NC(=O)C2=CC=CC=C2)C=C1
C16H17NO4S
CS(=O)(=O)OCCC1=CC=C(NC(=O)C2=CC=CC=C2)C=C1
null
2-(4-benzamidophenyl)ethyl methanesulfonate
null
null
null
InChI=1S/C14H6Cl2F3N3O4/c15-7-4-20-12(21-5-7)23-9-3-1-2-8(16)11(9)25-13-22-6-10(24-13)26-14(17,18)19/h1-6H
AAJCAVIDQIBWPR-UHFFFAOYSA-N
FC(F)(F)OC1=CN=C(OC2=C(OC3=NC=C(Cl)C=N3)C=CC=C2Cl)O1
C14H6Cl2F3N3O4
null
null
5-chloro-2-(3-chloro-2-{[5-(trifluoromethoxy)-1,3-oxazol-2-yl]oxy}phenoxy)pyrimidine
null
null
null
InChI=1S/C17H21F6NO3S3/c1-11(12-5-7-13(8-6-12)29(4)25)16(20,14(28)24(2)3)30(26,27)10-9-15(18,19)17(21,22)23/h5-8,11H,9-10H2,1-4H3
AAJFKKNWRNCEBI-UHFFFAOYSA-N
CC(C1=CC=C(C=C1)[S](C)=O)C(F)(C(=S)N(C)C)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C17H21F6NO3S3
null
null
2-fluoro-3-(4-methanesulfinylphenyl)-N,N-dimethyl-2-(3,3,4,4,4-pentafluorobutanesulfonyl)butanethioamide
null
null
null
InChI=1S/C20H28O2/c1-13(2)16-10-14-7-8-17-15(12-21)6-5-9-20(17,3)18(14)11-19(16)22-4/h6,10-11,13,17,21H,5,7-9,12H2,1-4H3/t17-,20-/m0/s1
AAJFYSWDSWCWAQ-PXNSSMCTSA-N
[H][C@@]12CCC3=CC(C(C)C)=C(OC)C=C3[C@@]1(C)CCC=C2CO
C20H28O2
[H]C12CCC3=CC(C(C)C)=C(OC)C=C3C1(C)CCC=C2CO
null
[(4aS,10aR)-6-methoxy-4a-methyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthren-1-yl]methanol
null
null
null
InChI=1S/C31H28N6O2/c38-30-27-18-26(22-4-2-1-3-5-22)29(36-28(27)12-16-33-30)23-8-6-21(7-9-23)19-37-17-13-25(20-37)35-31(39)34-24-10-14-32-15-11-24/h1-12,14-16,18,25H,13,17,19-20H2,(H,33,38)(H2,32,34,35,39)/t25-/m1/s1
AAJMOIKLQYBYNQ-RUZDIDTESA-N
C1CN(C[C@@H]1NC(=O)NC2=CC=NC=C2)CC3=CC=C(C=C3)C4=C(C=C5C(=N4)C=CNC5=O)C6=CC=CC=C6
C31H28N6O2
C1CN(CC1NC(=O)NC2=CC=NC=C2)CC3=CC=C(C=C3)C4=C(C=C5C(=N4)C=CNC5=O)C6=CC=CC=C6
1-[(3R)-1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea
3-[(3R)-1-{[4-(5-oxo-3-phenyl-5,6-dihydro-1,6-naphthyridin-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1-(pyridin-4-yl)urea
{"alternativeParents":["CHEMONTID:0001857","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0001160","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"us":2}
null
InChI=1S/C69H112N18O20/c1-38(2)57(69(106)107)87-68(105)51(35-41-21-25-43(89)26-22-41)84-65(102)50(34-40-19-23-42(88)24-20-40)83-64(101)49(27-28-55(91)92)82-61(98)46(16-6-11-31-72)81-67(104)53(37-56(93)94)86-63(100)48(18-8-13-33-74)80-66(103)52(36-54(76)90)85-62(99)47(17-7-12-32-73)79-60(97)45(15-5-10-30-71)78-58(95)39(...
AAJPKBYXOYXTSF-RMMUYCQRSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O
C69H112N18O20
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]propanamido]hexanamido]hexanamido]-3-carbamoylpropanamido]hexanamido]-3-carboxypropanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbam...
null
null
null
InChI=1S/C24H17FN2O2/c25-17-11-9-15(10-12-17)21-14-22(27-20-7-3-2-6-19(20)26-21)18-13-16-5-1-4-8-23(16)29-24(18)28/h1-13,22,27H,14H2
AAJYPYUXGIHJRW-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=NC2=CC=CC=C2NC(C1)C1=CC2=CC=CC=C2OC1=O
C24H17FN2O2
null
null
3-[4-(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]-2H-chromen-2-one
null
null
null
InChI=1S/C17H11ClF2N4O4/c18-11-5-13(20)14(21-15(11)28-8-9-3-1-2-4-12(9)19)24-16(26)22-6-10(25)7-23(22)17(24)27/h1-5H,6-8H2
AAKCQFJCHYDGSD-UHFFFAOYSA-N
FC1=C(COC2=NC(N3C(=O)N4CC(=O)CN4C3=O)=C(F)C=C2Cl)C=CC=C1
C17H11ClF2N4O4
FC1=C(COC2=NC(N3C(=O)N4CC(=O)CN4C3=O)=C(F)C=C2Cl)C=CC=C1
null
2-{5-chloro-3-fluoro-6-[(2-fluorophenyl)methoxy]pyridin-2-yl}-hexahydropyrazolo[1,2-a][1,2,4]triazole-1,3,6-trione
null
null
null
InChI=1S/C32H31N3O/c1-21-8-12-25(13-9-21)35-29-7-5-6-27(29)28-16-22(11-15-30(28)35)10-14-26-17-23(24(19-33)20-34)18-31(36-26)32(2,3)4/h8-18,27,29H,5-7H2,1-4H3/b14-10+/t27-,29-/m0/s1
AAKDHLBOSNPYBJ-WQCGYXHZSA-N
[H][C@]12CCC[C@@]1([H])C1=CC(\C=C\C3=CC(C=C(O3)C(C)(C)C)=C(C#N)C#N)=CC=C1N2C1=CC=C(C)C=C1
C32H31N3O
null
null
2-{2-[(E)-2-[(3aS,8bS)-4-(4-methylphenyl)-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indol-7-yl]ethenyl]-6-tert-butyl-4H-pyran-4-ylidene}propanedinitrile
null
null
null
InChI=1S/C23H28ClF3N6O2/c1-22(2,35)8-11-33-18-12-15(4-5-17(18)31(3)21(33)34)29-19-16(24)13-28-20(30-19)32-9-6-14(7-10-32)23(25,26)27/h4-5,12-14,35H,6-11H2,1-3H3,(H,28,29,30)
AAKFMQBEQHWBPW-UHFFFAOYSA-N
CC(C)(CCN1C2=C(C=CC(=C2)NC3=NC(=NC=C3Cl)N4CCC(CC4)C(F)(F)F)N(C1=O)C)O
C23H28ClF3N6O2
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(C(F)(F)F)CC4)ncc3Cl)ccc21
5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
5-({5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl}amino)-3-(3-hydroxy-3-methylbutyl)-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
null
null
null
InChI=1S/C24H29Cl2N7O4/c1-37-11-3-8-28-13-23(34)30-20-15-32(14-18(20)17-5-4-16(25)12-19(17)26)10-2-9-29-22-7-6-21(33(35)36)24(27)31-22/h4-7,12,14-15,28H,2-3,8-11,13H2,1H3,(H,30,34)(H3,27,29,31)
AAKFTMUSTQQDKU-UHFFFAOYSA-N
COCCCNCC(=O)NC1=CN(CCCNC2=CC=C(C(N)=N2)[N](=O)=O)C=C1C1=C(Cl)C=C(Cl)C=C1
C24H29Cl2N7O4
null
null
N-(1-{3-[(6-amino-5-nitropyridin-2-yl)amino]propyl}-4-(2,4-dichlorophenyl)-1H-pyrrol-3-yl)-2-[(3-methoxypropyl)amino]acetamide
null
null
null
InChI=1S/C13H22N2O3S/c1-3-15(8-4-5-9-19(16,17)18)12-6-7-13(14)11(2)10-12/h6-7,10H,3-5,8-9,14H2,1-2H3,(H,16,17,18)
AAKGOXNORYXXHI-UHFFFAOYSA-N
CCN(CCCCS(=O)(=O)O)C1=CC(=C(C=C1)N)C
C13H22N2O3S
CCN(CCCCS(=O)(=O)O)C1=CC(=C(C=C1)N)C
4-(4-amino-N-ethyl-3-methylanilino)butane-1-sulfonic acid
4-[(4-amino-3-methylphenyl)(ethyl)amino]butane-1-sulfonic acid
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0003311","CHEMONTID:0002450","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003965","intermediateNodes":["CHEMONTID:0003964"],"kingdom":"CHEMONTID:0000000","molecula...
{"de":3,"us":1}
null
InChI=1S/C28H34N2O5S/c1-4-20-15-29-24(28(33)30(20)21(16-34-5-2)17-35-6-3)26(32)23-25(31)18-12-13-19(14-18)27(23)36-22-10-8-7-9-11-22/h7-11,15,18-19,21H,4-6,12-14,16-17H2,1-3H3
AAKGRXHHXQHCDL-UHFFFAOYSA-N
CCOCC(COCC)N1C(CC)=CN=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C1=O
C28H34N2O5S
null
null
1-(1,3-diethoxypropan-2-yl)-6-ethyl-3-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C19H15F6N5O/c1-28-9-14(17(27-28)19(23,24)25)18(31)29(13-2-3-13)7-10-4-11(20)5-15(16(10)22)30-8-12(21)6-26-30/h4-6,8-9,13H,2-3,7H2,1H3
AAKOANPCPHGQTR-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=C(F)C(=CC(F)=C2)N2C=C(F)C=N2)C2CC2)C(=N1)C(F)(F)F
C19H15F6N5O
null
null
N-cyclopropyl-N-{[2,5-difluoro-3-(4-fluoro-1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C27H19ClF7NS2/c28-22-15-18(9-11-23(22)29)36-24(38-19-10-8-16-4-1-2-5-17(16)14-19)12-13-37-25-20(26(30,31)32)6-3-7-21(25)27(33,34)35/h1-7,9,11-13,15,19H,8,10,14H2/b13-12+,36-24?
AAKPGAQAFZMUSF-ZYSHBQIYSA-N
FC1=C(Cl)C=C(C=C1)N=C(SC1CCC2=CC=CC=C2C1)\C=C\SC1=C(C=CC=C1C(F)(F)F)C(F)(F)F
C27H19ClF7NS2
null
null
(2E)-3-{[2,6-bis(trifluoromethyl)phenyl]sulfanyl}-N-(3-chloro-4-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C19H20N4/c1-14(2)22-13-15-11-18(16-7-3-5-9-20-16)23-19(12-15)17-8-4-6-10-21-17/h3-12,14,22H,13H2,1-2H3
AAKVBKWUPDLMLS-UHFFFAOYSA-N
CC(C)NCC1=CC(=NC(=C1)C1=CC=CC=N1)C1=CC=CC=N1
C19H20N4
null
null
(propan-2-yl)({[6-(pyridin-2-yl)-[2,2'-bipyridin]-4-yl]methyl})amine
null
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⚗️ Dataset Summary

A large-scale chemical structure database with 1 million compounds, providing standardized cheminformatics identifiers and taxonomic classification. Designed for structure-based drug discovery, similarity search, and chemical space analysis.

🚀 Key Features

  • Standard Identifiers: Every record includes InChI, InChIKey, and molecular formula; isomeric SMILES present for 99.8% of records.
  • Multiple Name Forms: JChem-generated names (97%), IUPAC names (22%), and compound names where available.
  • ClassyFire Taxonomy: Hierarchical chemical classification for ~11% of records, enabling class-level filtering.
  • Patent Linkage: patent_count connects compounds to their IP landscape.

💻 Quick Start

from datasets import load_dataset

dataset = load_dataset("your-org/chemical-structures", split="train")
print(dataset[0]["inchi_key"])
# Output: 'AAACIFUGYABHIU-UHFFFAOYSA-M'
print(dataset[0]["isometric_smiles"])
# Output: '[O-][Cl](=O)(=O)=O.[I-][Pt++]12[NH2]CC[NH]1CC[NH2]2'
print(dataset[0]["mol_formula"])
# Output: 'C4H13ClIN3O4Pt'

🔗 Resources

Downloads last month
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Number of rows:
1,000,000
Total file size:
677 MB