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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H16S/c1-13(2)18-16-11-7-6-8-14(16)12-17(18)19-15-9-4-3-5-10-15/h3-12,18H,1H2,2H3
AHQKKPXWBNADLI-UHFFFAOYSA-N
CC(=C)C1C(SC2=CC=CC=C2)=CC2=CC=CC=C12
C18H16S
null
null
2-(phenylsulfanyl)-1-(prop-1-en-2-yl)-1H-indene
null
null
null
InChI=1S/C23H26FIN2O4/c1-7-27-21(28)17(18(20(25)26-27)31-22(29)12(2)3)16-15-9-8-14(24)10-13(15)11-23(4,5)19(16)30-6/h8-10,12H,7,11H2,1-6H3
AHQLKHZTGBEHFG-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)C(C)C)=C(C1=O)C1=C(OC)C(C)(C)CC2=CC(F)=CC=C12
C23H26FIN2O4
null
null
1-ethyl-5-(6-fluoro-2-methoxy-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C10H13F3N2O4/c1-3-18-8(16)5-6(9(17)19-4-2)14-15-7(5)10(11,12)13/h5,7,15H,3-4H2,1-2H3/t5-,7-/m1/s1
AHQRBRXPVYWAHN-IFSCUNPJSA-N
CCOC(=O)[C@H]1[C@@H](NN=C1C(=O)OCC)C(F)(F)F
C10H13F3N2O4
null
null
3,4-diethyl (4S,5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
null
null
null
InChI=1S/C27H39ClN5O7.HI/c1-19(34)38-13-14-39-25(36)40-24(23(35)31(6)30(4)5)32-17-29-33(18-32)16-27(37)21(11-12-26(27,2)3)15-20-7-9-22(28)10-8-20;/h7-10,17-18,21,24,37H,11-16H2,1-6H3;1H/q+1;/p-1
AHQSERJXKDAWBU-UHFFFAOYSA-M
[I-].CN(C)N(C)C(=O)C(OC(=O)OCCOC(C)=O)[N+]1=CN(CC2(O)C(CC3=CC=C(Cl)C=C3)CCC2(C)C)N=C1
C27H39ClIN5O7
null
null
4-[({[2-(acetyloxy)ethoxy]carbonyl}oxy)(N,N',N'-trimethylhydrazinecarbonyl)methyl]-1-({5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl}methyl)-1H-1,2,4-triazol-4-ium iodide
null
null
null
InChI=1S/C16H19N3O5S2/c17-11(15(21)22)7-25-26-8-13(16(23)24)19-14(20)5-9-6-18-12-4-2-1-3-10(9)12/h1-4,6,11,13,18H,5,7-8,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13-/m0/s1
AHRAVIFQEHODDQ-AAEUAGOBSA-N
C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)O
C16H19N3O5S2
C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CSSCC(C(=O)O)N)C(=O)O
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]disulfanyl]propanoic acid
(2R)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-[2-(1H-indol-3-yl)acetamido]propanoic acid
null
null
null
InChI=1S/C18H18N2O5/c1-20-14(17(21)22)9-11-5-4-6-15(16(11)20)25-12-7-8-19-13(10-12)18(23-2)24-3/h4-10,18H,1-3H3,(H,21,22)
AHRBUGQEIPJTRW-UHFFFAOYSA-N
COC(OC)C1=CC(OC2=C3N(C)C(=CC3=CC=C2)C(O)=O)=CC=N1
C18H18N2O5
CN1C(=CC2=C1C(=CC=C2)OC3=CC(=NC=C3)C(OC)OC)C(=O)O
7-[2-(dimethoxymethyl)pyridin-4-yl]oxy-1-methylindole-2-carboxylic acid
7-{[2-(dimethoxymethyl)pyridin-4-yl]oxy}-1-methyl-1H-indole-2-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002557","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0002809","CHEMONTID:0004144","CHEMONTID:0001656","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:000...
{"us":1}
null
InChI=1S/C22H20Cl2N4O2/c23-16-5-6-17-18(19(16)24)22(14-1-2-14,9-7-13-8-10-30-11-13)12-28(15-3-4-15)21(26-17)27-20(25)29/h5-6,8,10-11,14-15H,1-4,12H2,(H3,25,26,27,29)/t22-/m1/s1
AHRCSAQBKDQQFL-JOCHJYFZSA-N
NC(=O)NC1=NC2=CC=C(Cl)C(Cl)=C2[C@@](CN1C1CC1)(C#CC1=COC=C1)C1CC1
C22H20Cl2N4O2
null
null
[(5S)-6,7-dichloro-3,5-dicyclopropyl-5-[2-(furan-3-yl)ethynyl]-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C27H24F2N2O3S/c1-16-6-7-17(2)19(12-16)13-25(32)31-11-10-18(14-33-31)27-30-22(15-35-27)23-8-9-24(34-23)26-20(28)4-3-5-21(26)29/h3-9,12,15,18H,10-11,13-14H2,1-2H3
AHRFEVUZILQGKY-UHFFFAOYSA-N
CC1=CC(CC(=O)N2CCC(CO2)C2=NC(=CS2)C2=CC=C(O2)C2=C(F)C=CC=C2F)=C(C)C=C1
C27H24F2N2O3S
null
null
1-(5-{4-[5-(2,6-difluorophenyl)furan-2-yl]-1,3-thiazol-2-yl}-1,2-oxazinan-2-yl)-2-(2,5-dimethylphenyl)ethan-1-one
null
null
null
InChI=1S/C17H17ClN2O2/c1-21-14-7-6-11-4-3-5-13(20-22-2)16(11)17(14)12-8-9-19-15(18)10-12/h6-10H,3-5H2,1-2H3/b20-13+
AHRFGABTMYZFNG-DEDYPNTBSA-N
CO\N=C1/CCCC2=CC=C(OC)C(C3=CC=NC(Cl)=C3)=C12
C17H17ClN2O2
null
null
(1E)-8-(2-chloropyridin-4-yl)-N,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-imine
null
null
null
InChI=1S/C20H14BrN3O/c1-11-17(20-24-23-19(25-20)12-5-3-2-4-6-12)16-10-13-9-14(21)7-8-15(13)18(16)22-11/h2-9,22H,10H2,1H3
AHRHXRBHJKVNCW-UHFFFAOYSA-N
CC1=C(C2=C(N1)C3=C(C2)C=C(C=C3)Br)C4=NN=C(O4)C5=CC=CC=C5
C20H14BrN3O
Cc1[nH]c2c(c1-c1nnc(-c3ccccc3)o1)Cc1cc(Br)ccc1-2
2-(6-bromo-2-methyl-1,4-dihydroindeno[1,2-b]pyrrol-3-yl)-5-phenyl-1,3,4-oxadiazole
2-{6-bromo-2-methyl-1H,4H-indeno[1,2-b]pyrrol-3-yl}-5-phenyl-1,3,4-oxadiazole
null
null
null
InChI=1S/C8H12.C6H15P.2C2H6O3P.Cl.Pd.Rh/c1-2-4-6-8-7-5-3-1;1-4-7(5-2)6-3;2*1-4-6(3)5-2;;;/h1-2,7-8H,3-6H2;4-6H2,1-3H3;2*1-2H3;;;/q;;3*-1;+2;+1/b2-1-,8-7-;;;;;;
AHRJDGCKCFQLAG-IVCCQKQOSA-N
CC[P](CC)(CC)[Pd++]1([Cl-])[P](OC)(OC)[O-][Rh+]234([O-][P]1(OC)OC)[CH]1=[CH]2CC[CH]3=[CH]4CC1
C18H39ClO6P3PdRh
CC[P](CC)(CC)[Pd++]1([Cl-])[P](OC)(OC)[O-][Rh+]234([O-][P]1(OC)OC)[CH]1=[CH]2CC[CH]3=[CH]4CC1
null
null
null
null
null
InChI=1S/C21H19F2N5O2S2/c1-11-6-5-7-16(28-21(29)27(3)25-26-28)14(11)10-30-17-9-15(22)13(8-12(17)2)18-19(31-4)32-20(23)24-18/h5-9H,10H2,1-4H3
AHRLNSPMBNGSEH-UHFFFAOYSA-N
CSC1=C(N=C(F)S1)C1=CC(C)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1F
C21H19F2N5O2S2
null
null
1-[2-({5-fluoro-4-[2-fluoro-5-(methylsulfanyl)-1,3-thiazol-4-yl]-2-methylphenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H25IN4O4/c1-14-22(2,3)23(4,20(29)32-14)15-9-11-16(12-10-15)31-13-17-18(24)7-6-8-19(17)28-21(30)27(5)25-26-28/h6-12,14H,13H2,1-5H3
AHROMKMPFQXLCA-UHFFFAOYSA-N
CC1OC(=O)C(C)(C2=CC=C(OCC3=C(C=CC=C3I)N3N=NN(C)C3=O)C=C2)C1(C)C
C23H25IN4O4
null
null
1-(3-iodo-2-{[4-(3,4,4,5-tetramethyl-2-oxooxolan-3-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H16N2O7S2/c1-14(2,3)16(17)8-11-9-6-4-5-7-10(9)12(24(18,19)20)15-13(11)25(21,22)23/h4-8H,1-3H3,(H,18,19,20)(H,21,22,23)
AHRVFTAJTYNAJZ-UHFFFAOYSA-N
CC(C)(C)[N](=O)=CC1=C(N=C(C2=C1C=CC=C2)[S](O)(=O)=O)[S](O)(=O)=O
C14H16N2O7S2
CC(C)(C)N(=O)=CC1=C(N=C(C2=C1C=CC=C2)S(O)(=O)=O)S(O)(=O)=O
N-tert-butyl-1-(1,3-disulfoisoquinolin-4-yl)methanimine oxide
N-tert-butyl-1-(1,3-disulfoisoquinolin-4-yl)methanimine oxide
{"alternativeParents":["CHEMONTID:0002237","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0004144","CHEMONTID:0002394","CHEMONTID:0002397","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"jp":1,"us":2,"wo":2}
null
InChI=1S/C21H22Cl2N2O4S/c1-6-25-20(26)16(17(19(23)24-25)29-21(27)28-4)15-13-7-10(2)8-14(22)12(13)9-11(3)18(15)30-5/h7-8,11H,6,9H2,1-5H3
AHSGKXTXSCLDBU-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)OC)=C(C1=O)C1=C(SC)C(C)CC2=C(Cl)C=C(C)C=C12
C21H22Cl2N2O4S
null
null
3-chloro-5-[5-chloro-3,7-dimethyl-2-(methylsulfanyl)-3,4-dihydronaphthalen-1-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C8H10N2O3/c9-8(12)6-4-2-1-3-5(11)7(4)13-10-6/h5,11H,1-3H2,(H2,9,12)
AHSHADLLMZCYBA-UHFFFAOYSA-N
NC(=O)C1=NOC2=C1CCCC2O
C8H10N2O3
null
null
7-hydroxy-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
null
null
null
InChI=1S/C44H60O8/c1-4-7-10-12-14-16-19-31-48-37-25-21-35(22-26-37)42(45)51-39-29-30-41(40(34-39)44(47)50-33-18-9-6-3)52-43(46)36-23-27-38(28-24-36)49-32-20-17-15-13-11-8-5-2/h21-30,34H,4-20,31-33H2,1-3H3
AHSHYRVKZPKEFH-UHFFFAOYSA-N
CCCCCCCCCOC1=CC=C(C=C1)C(=O)OC1=CC(C(=O)OCCCCC)=C(OC(=O)C2=CC=C(OCCCCCCCCC)C=C2)C=C1
C44H60O8
null
null
pentyl 2,5-bis[4-(nonyloxy)benzoyloxy]benzoate
null
null
null
InChI=1S/C30H31ClFN3O4/c1-5-25(37)35-12-11-34-15-21-24(39-29-18(4)9-10-33-28(29)17(2)3)13-20(26-22(32)7-6-8-23(26)36)27(31)30(21)38-16-19(34)14-35/h5-10,13,17,19,36H,1,11-12,14-16H2,2-4H3/t19-/m0/s1
AHSRLCYVLKNGSL-IBGZPJMESA-N
CC1=C(C(=NC=C1)C(C)C)OC2=C3CN4CCN(C[C@H]4COC3=C(C(=C2)C5=C(C=CC=C5F)O)Cl)C(=O)C=C
C30H31ClFN3O4
CC1=C(C(=NC=C1)C(C)C)OC2=C3CN4CCN(CC4COC3=C(C(=C2)C5=C(C=CC=C5F)O)Cl)C(=O)C=C
1-[(4aS)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-10-(4-methyl-2-propan-2-ylpyridin-3-yl)oxy-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
1-[(11S)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-{[4-methyl-2-(propan-2-yl)pyridin-3-yl]oxy}-9-oxa-1,13-diazatricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-13-yl]prop-2-en-1-one
null
null
null
InChI=1S/C23H20N4O3/c1-14-10-18(12-20-22(14)30-27-23(20)28-3)19(17-7-4-6-16(11-17)13-24)8-5-9-21-26-25-15(2)29-21/h4,6-8,10-12H,5,9H2,1-3H3/b19-8+
AHSUAILGPAEYMM-UFWORHAWSA-N
COC1=NOC2=C(C)C=C(C=C12)C(=C\CCC1=NN=C(C)O1)\C1=CC(=CC=C1)C#N
C23H20N4O3
COc1noc2c(C)cc(/C(=C/CCc3nnc(C)o3)c3cccc(C#N)c3)cc12
3-[(E)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]benzonitrile
3-[(1E)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-en-1-yl]benzonitrile
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001530","CHEMONTID:0000128","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002332","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C20H20BrClN2O3S/c1-2-28(26)9-8-27-20(25)11-16(18-13-24-7-6-19(18)22)17(12-23)14-4-3-5-15(21)10-14/h3-7,10,13,16-17H,2,8-9,11H2,1H3/t16-,17+,28?/m0/s1
AHSXOKKBOMRULY-WJDUPLLKSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@H](C#N)C1=CC(Br)=CC=C1)C1=CN=CC=C1Cl
C20H20BrClN2O3S
null
null
2-(ethanesulfinyl)ethyl (3S,4S)-4-(3-bromophenyl)-3-(4-chloropyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C25H13BrN2O/c26-16-4-3-5-17(13-16)28-21-7-2-1-6-19(21)24-22(28)10-9-18-20-12-15(14-27)8-11-23(20)29-25(18)24/h1-13H
AHSXPAOEGNFKSF-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=C(N2C4=CC(=CC=C4)Br)C=CC5=C3OC6=C5C=C(C=C6)C#N
C25H13BrN2O
C1=CC=C2C(=C1)C3=C(N2C4=CC(=CC=C4)Br)C=CC5=C3OC6=C5C=C(C=C6)C#N
5-(3-bromophenyl)-[1]benzofuro[3,2-c]carbazole-9-carbonitrile
9-(3-bromophenyl)-20-oxa-9-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene-16-carbonitrile
null
null
null
InChI=1S/C26H25F4N3O5/c1-15-8-7-11-17(27)18(15)19-21(38-25(36)37-14-16-9-5-4-6-10-16)20-22(26(28,29)30)33(24(35)31(2)3)13-12-32(20)23(19)34/h4-11,20,22H,12-14H2,1-3H3
AHSXWGAHRONIMO-UHFFFAOYSA-N
CN(C)C(=O)N1CCN2C(C1C(F)(F)F)C(OC(=O)OCC1=CC=CC=C1)=C(C2=O)C1=C(C)C=CC=C1F
C26H25F4N3O5
null
null
benzyl 2-(dimethylcarbamoyl)-7-(2-fluoro-6-methylphenyl)-6-oxo-1-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl carbonate
null
null
null
InChI=1S/C17H18F2N2OS/c1-10-4-3-5-12(8-10)9-21(13-6-7-13)17(22)15-14(16(18)19)20-11(2)23-15/h3-5,8,13,16H,6-7,9H2,1-2H3
AHSYTDAKQIEQDV-UHFFFAOYSA-N
CC1=NC(C(F)F)=C(S1)C(=O)N(CC1=CC(C)=CC=C1)C1CC1
C17H18F2N2OS
null
null
N-cyclopropyl-4-(difluoromethyl)-2-methyl-N-[(3-methylphenyl)methyl]-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C26H36N2O4SSi/c1-10-20-21(11-12-22-23(20)17(4)15-33(22,30)31)25(29)24-19(6)27-28(16(2)3)26(24)32-18(5)13-14-34(7,8)9/h11-12,16-18H,10,15H2,1-9H3
AHTBGHUKDQJOAH-UHFFFAOYSA-N
CCC1=C2C(C)C[S](=O)(=O)C2=CC=C1C(=O)C1=C(OC(C)C#C[Si](C)(C)C)N(N=C1C)C(C)C
C26H36N2O4SSi
null
null
4-ethyl-3-methyl-5-[3-methyl-1-(propan-2-yl)-5-{[4-(trimethylsilyl)but-3-yn-2-yl]oxy}-1H-pyrazole-4-carbonyl]-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C54H39BN2/c1-53(2)38-21-9-5-18-36(38)48-40(53)23-14-28-45(48)56(46-29-15-24-41-49(46)37-19-6-10-22-39(37)54(41,3)4)47-31-30-34-32-16-7-11-25-42(32)55-43-26-13-20-35-33-17-8-12-27-44(33)57(51(35)43)52(47)50(34)55/h5-31H,1-4H3
AHTBMQLZLLGOMC-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C(C=CC=C12)N(C1=C2C3=CC=CC=C3C(C)(C)C2=CC=C1)C1=C2N3C4=CC=CC=C4C4=C3C(=CC=C4)B3C4=CC=CC=C4C(C=C1)=C23
C54H39BN2
null
null
N,N-bis(9,9-dimethyl-9H-fluoren-4-yl)-2-aza-14-boraheptacyclo[12.10.1.1²,⁹.0³,⁸.0¹⁵,²⁰.0²¹,²⁵.0¹³,²⁶]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaen-24-amine
null
null
null
InChI=1S/C28H30FNO4/c1-16(2)30-23-9-7-6-8-20(23)27-19-11-10-17(29)12-21(19)22(15-24(27)30)25-13-18(14-26(31)32-5)33-28(3,4)34-25/h6-12,15-16,18,25H,13-14H2,1-5H3/t18-,25+/m1/s1
AHTFGMKQOAMIKC-CJAUYULYSA-N
COC(=O)C[C@H]1C[C@H](OC(C)(C)O1)C1=CC2=C(C3=CC=CC=C3N2C(C)C)C2=CC=C(F)C=C12
C28H30FNO4
COC(=O)CC1CC(OC(C)(C)O1)C1=CC2=C(C3=CC=CC=C3N2C(C)C)C2=CC=C(F)C=C12
null
methyl 2-[(4R,6S)-6-[3-fluoro-7-(propan-2-yl)-7H-benzo[c]carbazol-5-yl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
null
null
null
InChI=1S/C27H31FN4O4S/c1-6-29-24(34)26(2,3)32-22(33)18-16-20(21-30-13-15-36-21)37-23(18)31(25(35)27(32,4)5)14-9-11-17-10-7-8-12-19(17)28/h7-8,10,12-13,15-16H,6,9,11,14H2,1-5H3,(H,29,34)
AHTLRRWOXWVZDM-UHFFFAOYSA-N
CCNC(=O)C(C)(C)N1C(=O)C2=C(SC(=C2)C2=NC=CO2)N(CCCC2=C(F)C=CC=C2)C(=O)C1(C)C
C27H31FN4O4S
null
null
N-ethyl-2-{1-[3-(2-fluorophenyl)propyl]-3,3-dimethyl-7-(1,3-oxazol-2-yl)-2,5-dioxo-1H,2H,3H,4H,5H-thieno[2,3-e][1,4]diazepin-4-yl}-2-methylpropanamide
null
null
null
InChI=1S/C14H20N4O4S/c15-6-12(20)17-10(5-8-1-3-9(19)4-2-8)14(22)18-11(7-23)13(16)21/h1-4,10-11,19,23H,5-7,15H2,(H2,16,21)(H,17,20)(H,18,22)/t10-,11-/m0/s1
AHTRLMJZYBDWHB-QWRGUYRKSA-N
C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CS)C(=O)N)NC(=O)CN)O
C14H20N4O4S
C1=CC(=CC=C1CC(C(=O)NC(CS)C(=O)N)NC(=O)CN)O
(2S)-2-[(2-aminoacetyl)amino]-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide
(2R)-2-[(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanamide
null
null
null
InChI=1S/C21H15F3N6OS/c1-2-32-19-17(28-15-6-3-12(9-29(15)19)20(10-25)7-8-20)30-11-26-16-13(18(30)31)4-5-14(27-16)21(22,23)24/h3-6,9,11H,2,7-8H2,1H3
AHTVOVNCZCSLMT-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(=CN12)C1(CC1)C#N)N1C=NC2=NC(=CC=C2C1=O)C(F)(F)F
C21H15F3N6OS
null
null
1-[3-(ethylsulfanyl)-2-[4-oxo-7-(trifluoromethyl)-3H,4H-pyrido[2,3-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-6-yl]cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C24H21F3N4O5S/c1-4-36-23(33)14-6-7-31-20(9-14)29-21(22(31)37(34,35)5-2)17-13-30(3)18(10-19(17)32)15-8-16(12-28-11-15)24(25,26)27/h6-13H,4-5H2,1-3H3
AHUAQLIDUOQJNN-UHFFFAOYSA-N
CCOC(=O)C1=CC2=NC(=C(N2C=C1)[S](=O)(=O)CC)C1=CN(C)C(=CC1=O)C1=CN=CC(=C1)C(F)(F)F
C24H21F3N4O5S
null
null
ethyl 3-(ethanesulfonyl)-2-[1-methyl-4-oxo-5'-(trifluoromethyl)-1,4-dihydro-[2,3'-bipyridin]-5-yl]imidazo[1,2-a]pyridine-7-carboxylate
null
null
null
InChI=1S/C42H70N14O13S/c1-21(2)17-28(36(64)56-30(19-32(60)61)38(66)53-27(40(68)69)13-16-70-4)54-37(65)29(18-23-9-11-24(58)12-10-23)55-35(63)26(8-6-15-49-42(46)47)52-34(62)25(7-5-14-48-41(44)45)51-31(59)20-50-39(67)33(43)22(3)57/h9-12,21-22,25-30,33,57-58H,5-8,13-20,43H2,1-4H3,(H,50,67)(H,51,59)(H,52,62)(H,53,66)(H,54,6...
AHUBRLJKCXCDDZ-RXXNGWOZSA-N
CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(O)=O
C42H70N14O13S
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C63H124N2O6/c1-6-11-16-21-26-35-46-59(44-33-19-14-9-4)57-70-62(68)49-37-28-24-30-40-51-64(53-43-39-48-61(67)65(55-56-66)54-42-32-23-18-13-8-3)52-41-31-25-29-38-50-63(69)71-58-60(45-34-20-15-10-5)47-36-27-22-17-12-7-2/h59-60,66H,6-58H2,1-5H3
AHUCRMKNKIFDAB-UHFFFAOYSA-N
CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCC(=O)N(CCCCCCCC)CCO
C63H124N2O6
CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCC(=O)N(CCCCCCCC)CCO
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-[5-[2-hydroxyethyl(octyl)amino]-5-oxopentyl]amino]octanoate
2-hexyldecyl 8-({8-[(2-hexyldecyl)oxy]-8-oxooctyl}({4-[(2-hydroxyethyl)(octyl)carbamoyl]butyl})amino)octanoate
null
null
null
InChI=1S/C5Cl4N.Li/c6-2-1-3(7)5(9)10-4(2)8;
AHUFWMCFTSKHBQ-UHFFFAOYSA-N
[Li].C=1=C(C(=N[C](C1Cl)Cl)Cl)Cl
C5Cl4LiN
[Li].C=1=C(C(=N[C](C1Cl)Cl)Cl)Cl
null
2,3,5,6-tetrachloro-4-lithiopyridine
{"alternativeParents":["CHEMONTID:0002863","CHEMONTID:0003633","CHEMONTID:0004099","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003887","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclas...
null
null
InChI=1S/C20H14ClF2N3O3/c21-17-3-1-2-14(19(17)22)15(5-18(27)29-13-9-28-10-13)16(7-25)12-4-11(6-24)20(23)26-8-12/h1-4,8,13,15-16H,5,9-10H2/t15-,16+/m0/s1
AHUIEIVEJJHGDO-JKSUJKDBSA-N
FC1=NC=C(C=C1C#N)[C@@H](C#N)[C@@H](CC(=O)OC1COC1)C1=C(F)C(Cl)=CC=C1
C20H14ClF2N3O3
null
null
oxetan-3-yl (3R,4S)-3-(3-chloro-2-fluorophenyl)-4-cyano-4-(5-cyano-6-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C13H10N2O2.2Br.Sn/c16-9-10-8-12(6-7-13(10)17)15-14-11-4-2-1-3-5-11;;;/h1-9,17H;;;/q;2*-1;+2
AHUIHHVDCPQOQJ-UHFFFAOYSA-N
[Br-][Sn++]1([Br-])[OH]C2=CC=C(C=C2C=[O]1)N=NC1=CC=CC=C1
C13H10Br2N2O2Sn
null
null
null
null
null
null
InChI=1S/C20H18F2N2O3/c1-12-6-14(9-24-20(12)22)18(8-23)17(13-2-4-15(21)5-3-13)7-19(25)27-16-10-26-11-16/h2-6,9,16-18H,7,10-11H2,1H3/t17-,18-/m1/s1
AHUJOORWNMHNBA-YTXKPMTASA-N
CC1=CC(=CN=C1F)[C@@H](C#N)[C@H](CC(=O)OC1COC1)C1=CC=C(F)C=C1
C20H18F2N2O3
null
null
oxetan-3-yl (3S,4S)-4-cyano-4-(6-fluoro-5-methylpyridin-3-yl)-3-(4-fluorophenyl)butanoate
null
null
null
InChI=1S/C5H5N.C5H10O2.2C4H7N2O2.Co/c1-2-4-6-5-3-1;6-7-5-3-1-2-4-5;2*1-3(5-7)4(2)6-8;/h1-5H;5-6H,1-4H2;2*1-2H3,(H-,7,8);/q;;2*-1;+3/p-1
AHURXZIKPGHJOF-UHFFFAOYSA-M
CC1=[N](O)[Co+3]2([O-]OC3CCCC3)([N](O)=C(C)C(C)=[N]2[O-])([N]([O-])=C1C)[N]1=CC=CC=C1
C18H28CoN5O6
null
null
null
null
null
null
InChI=1S/C14H21BrO2Si/c1-4-13(17-18(2,3)11-15)10-14(16)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
AHUUTVYQDPISGQ-UHFFFAOYSA-N
CCC(CC(=O)C1=CC=CC=C1)O[Si](C)(C)CBr
C14H21BrO2Si
CCC(CC(=O)C1=CC=CC=C1)O[Si](C)(C)CBr
null
3-{[(bromomethyl)dimethylsilyl]oxy}-1-phenylpentan-1-one
null
null
null
InChI=1S/C30H25ClN6O3/c31-23-18-20(34-14-3-2-6-27(34)38)8-10-25(23)35-16-12-22-28(26-5-1-4-15-36(26)40)33-37(29(22)30(35)39)21-7-9-24-19(17-21)11-13-32-24/h1,4-5,7-11,13,15,17-18,32H,2-3,6,12,14,16H2
AHUWPGTUAKJOMD-UHFFFAOYSA-N
ClC1=C(C=CC(=C1)N1CCCCC1=O)N1CCC2=C(N(N=C2C2=CC=CC=[N]2=O)C2=CC=C3NC=CC3=C2)C1=O
C30H25ClN6O3
null
null
2-{6-[2-chloro-4-(2-oxopiperidin-1-yl)phenyl]-1-(1H-indol-5-yl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl}-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C17H16Cl2N10O/c1-9(20-2)15-12(8-21-14-6-13(19)27-28(14)15)26-17(30)25-10-5-11(18)16(22-7-10)29-23-3-4-24-29/h3-9,20H,1-2H3,(H2,25,26,30)
AHUYNQQKTHOROX-UHFFFAOYSA-N
CC(C1=C(C=NC2=CC(=NN21)Cl)NC(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)NC
C17H16Cl2N10O
CC(C1=C(C=NC2=CC(=NN21)Cl)NC(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)NC
1-[2-chloro-7-[1-(methylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
1-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-3-{2-chloro-7-[1-(methylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl}urea
null
{"tw":1,"wo":1,"cn":1}
null
InChI=1S/C31H36N4O5/c1-18-12-25(33-26-23(18)15-21(38-17-31(5,6)37)16-24(26)30(2,3)4)27-34-35-29(40-27)32-20-13-22(14-20)39-28(36)19-10-8-7-9-11-19/h7-12,15-16,20,22,37H,13-14,17H2,1-6H3,(H,32,35)/t20-,22+
AHVBLRSLVMMDJS-GRGXKFILSA-N
CC1=CC(=NC2=C1C=C(OCC(C)(C)O)C=C2C(C)(C)C)C1=NN=C(N[C@H]2C[C@H](C2)OC(=O)C2=CC=CC=C2)O1
C31H36N4O5
null
null
(1s,3s)-3-({5-[8-tert-butyl-6-(2-hydroxy-2-methylpropoxy)-4-methylquinolin-2-yl]-1,3,4-oxadiazol-2-yl}amino)cyclobutyl benzoate
null
{"us":1,"wo":1}
null
InChI=1S/C10H8ClF7N2O2S/c11-7-2-1-6(19-20-7)5-23(21,22)4-3-8(12,13)9(14,15)10(16,17)18/h1-2H,3-5H2
AHVCTNJDWDIHSL-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C(F)(F)CC[S](=O)(=O)CC1=CC=C(Cl)N=N1
C10H8ClF7N2O2S
null
null
3-chloro-6-[(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)methyl]pyridazine
null
null
null
InChI=1S/C25H20BrN3O2S/c26-21-12-20(16-29-17-21)24(15-28)23(19-8-6-18(14-27)7-9-19)13-25(30)31-10-11-32-22-4-2-1-3-5-22/h1-9,12,16-17,23-24H,10-11,13H2/t23-,24-/m0/s1
AHVFKTFISHHYNI-ZEQRLZLVSA-N
BrC1=CC(=CN=C1)[C@H](C#N)[C@@H](CC(=O)OCCSC1=CC=CC=C1)C1=CC=C(C=C1)C#N
C25H20BrN3O2S
null
null
2-(phenylsulfanyl)ethyl (3R,4R)-4-(5-bromopyridin-3-yl)-4-cyano-3-(4-cyanophenyl)butanoate
null
null
null
InChI=1S/C26H28N4O3S2/c1-15(2)18-9-8-10-21(30-26(31)29(5)27-28-30)20(18)14-32-22-12-16(3)19(11-17(22)4)25-23(34-6)13-24(33-25)35-7/h8-13H,1,14H2,2-7H3
AHVHNQYOYQOAHR-UHFFFAOYSA-N
CSC1=CC(SC)=C(O1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1C
C26H28N4O3S2
null
null
1-[2-({4-[3,5-bis(methylsulfanyl)furan-2-yl]-2,5-dimethylphenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21ClN2O4/c1-27-15-21(22(26)28-2)29-20-14-18(11-12-19(20)23)25-16-24-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14-16H,7,13H2,1-2H3,(H,24,25)/b21-15-
AHVNISIQJNDTAG-QNGOZBTKSA-N
CO\C=C(/OC1=CC(=CC=C1Cl)N=CNCCC#CC1=CC=CC=C1)C(=O)OC
C22H21ClN2O4
null
null
methyl (2Z)-2-[2-chloro-5-({[(4-phenylbut-3-yn-1-yl)amino]methylidene}amino)phenoxy]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C13H26O4SSi/c1-6-8-9-16-13(15)11(17-19(3,4)5)10-12(14)18-7-2/h11H,6-10H2,1-5H3/t11-/m1/s1
AHVODZCQOXYTGJ-LLVKDONJSA-N
CCCCOC(=O)[C@@H](CC(=O)SCC)O[Si](C)(C)C
C13H26O4SSi
CCCCOC(=O)C(CC(=O)SCC)O[Si](C)(C)C
null
butyl (2R)-4-(ethylsulfanyl)-4-oxo-2-[(trimethylsilyl)oxy]butanoate
null
null
null
InChI=1S/C34H30Si.2Cl.Ti/c1-23-19-29-21-27(25-11-7-5-8-12-25)15-17-31(29)33(23)35(3,4)34-24(2)20-30-22-28(16-18-32(30)34)26-13-9-6-10-14-26;;;/h5-22H,1-4H3;;;/q-2;2*-1;+4
AHVPBQUCYKHTOC-UHFFFAOYSA-N
[Ti+4]123456789([Cl-])([Cl-])[CH]%10=[C]1(C)[C-]2([Si](C)(C)[C-]31[C]4(C)=[CH]5[C]62=CC(=CC=[C]712)C1=CC=CC=C1)[C]81=CC=C(C=[C]9%101)C1=CC=CC=C1 |c:22,31,33,39,48,50,t:29,46,(3.56,8.13,;4.49,8.36,;4.49,7.88,;6.83,4.89,;4.04,6.05,;3.83,5.86,;1.76,4.1,;.61,8.09,;,8.44,;.19,7.73,;1.76,12.13,;4.04,10.19,;3.82,10.36,;6.83,1...
C34H30Cl2SiTi
[Ti+4]123456789([Cl-])([Cl-])[CH]%10=[C]1(C)[C-]2([Si](C)(C)[C-]31[C]4(C)=[CH]5[C]62=CC(=CC=[C]712)C1=CC=CC=C1)[C]81=CC=C(C=[C]9%101)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C19H17F3N2O4/c1-11(2)4-3-7-27-19(22)10-26-17(25)15-13(21)5-6-14(16(15)19)28-18-23-8-12(20)9-24-18/h4-6,8-9H,3,7,10H2,1-2H3
AHVPOKDJMHMHTO-UHFFFAOYSA-N
CC(C)=CCCOC1(F)COC(=O)C2=C(F)C=CC(OC3=NC=C(F)C=N3)=C12
C19H17F3N2O4
null
null
4,8-difluoro-5-[(5-fluoropyrimidin-2-yl)oxy]-4-[(4-methylpent-3-en-1-yl)oxy]-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C16H10F3N7O/c1-3-9-4-5-21-12(14-24-11(6-20)25-26(14)2)13(9)27-15-22-7-10(8-23-15)16(17,18)19/h3-5,7-8H,1H2,2H3
AHVQYUVZNUKGDI-UHFFFAOYSA-N
CN1N=C(N=C1C1=C(OC2=NC=C(C=N2)C(F)(F)F)C(C=C)=CC=N1)C#N
C16H10F3N7O
null
null
5-(4-ethenyl-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}pyridin-2-yl)-1-methyl-1H-1,2,4-triazole-3-carbonitrile
null
null
null
InChI=1S/C23H24O4/c24-17-23(25,18-26-15-19-8-3-1-4-9-19)21-12-7-13-22(14-21)27-16-20-10-5-2-6-11-20/h1-14,24-25H,15-18H2
AHVRNBBDIQREGA-UHFFFAOYSA-N
OCC(O)(COCC1=CC=CC=C1)C1=CC(OCC2=CC=CC=C2)=CC=C1
C23H24O4
C1=CC=C(C=C1)COCC(CO)(C2=CC(=CC=C2)OCC3=CC=CC=C3)O
3-phenylmethoxy-2-(3-phenylmethoxyphenyl)propane-1,2-diol
3-(benzyloxy)-2-[3-(benzyloxy)phenyl]propane-1,2-diol
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000175","CHEMONTID:0000128","CHEMONTID:0001670","CHEMONTID:0002467","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0004150","CHEMONTID:0003073"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0002542","intermediatenodes":[],"kingdom":...
{"de":1,"ep":2,"us":3}
null
InChI=1S/C22H20F2N2OS/c1-4-22(2,3)20-21(27)26(18-11-15(24)7-8-19(18)28-20)16-9-13-5-6-14(23)10-17(13)25-12-16/h5-12,20H,4H2,1-3H3
AHVVKDYCAIPDOI-UHFFFAOYSA-N
CCC(C)(C)C1SC2=CC=C(F)C=C2N(C1=O)C1=CC2=C(C=C(F)C=C2)N=C1
C22H20F2N2OS
null
null
6-fluoro-4-(7-fluoroquinolin-3-yl)-2-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
null
null
null
InChI=1S/C36H37F3N2O5/c1-33(2,41(3)21-22-10-9-17-40-20-22)31-29(23-11-7-6-8-12-23)35(24-13-15-25(16-14-24)36(37,38)39)34(43,32(31)42)30-27(45-5)18-26(44-4)19-28(30)46-35/h6-20,29,31-32,42-43H,21H2,1-5H3/t29-,31-,32-,34+,35+/m1/s1
AHVWSHYTCIRHQQ-HBHDQUAISA-N
COC1=CC(OC)=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C(C)(C)N(C)CC2=CN=CC=C2)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)(F)F)=C1
C36H37F3N2O5
null
null
(2S,3R,4S,5S,6R)-10,12-dimethoxy-4-(2-{methyl[(pyridin-3-yl)methyl]amino}propan-2-yl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C13H14ClNO2/c14-12-3-1-9(2-4-12)13(16)15-5-10-7-17-8-11(10)6-15/h1-4,10-11H,5-8H2/t10-,11+
AHWABNMEFHIBRM-PHIMTYICSA-N
[H][C@@]12COC[C@]1([H])CN(C2)C(=O)C1=CC=C(Cl)C=C1
C13H14ClNO2
[H]C12COCC1([H])CN(C2)C(=O)C1=CC=C(Cl)C=C1
[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-(4-chlorophenyl)methanone
(3aR,6aS)-5-(4-chlorobenzoyl)-hexahydro-1H-furo[3,4-c]pyrrole
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0003023","CHEMONTID:0001918","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0001967","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C44H44N8O6/c1-26(53)50-17-18-51-38(25-50)40(49-41(51)28-14-19-58-20-15-28)31-8-3-6-29-21-36(47-23-33(29)31)30-10-11-35(46-22-30)42(55)45-16-4-7-27-5-2-9-32-34(27)24-52(44(32)57)37-12-13-39(54)48-43(37)56/h2-3,5-6,8-11,21-23,28,37H,4,7,12-20,24-25H2,1H3,(H,45,55)(H,48,54,56)
AHWCLFDZGAPBPX-UHFFFAOYSA-N
CC(=O)N1CCN2C(=C(N=C2C3CCOCC3)C4=CC=CC5=CC(=NC=C54)C6=CN=C(C=C6)C(=O)NCCCC7=C8CN(C(=O)C8=CC=C7)C9CCC(=O)NC9=O)C1
C44H44N8O6
CC(=O)N1CCN2C(=C(N=C2C3CCOCC3)C4=CC=CC5=CC(=NC=C54)C6=CN=C(C=C6)C(=O)NCCCC7=C8CN(C(=O)C8=CC=C7)C9CCC(=O)NC9=O)C1
5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]pyridine-2-carboxamide
5-{8-[7-acetyl-3-(oxan-4-yl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl}-N-{3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]propyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C20H15F6N3OS/c1-11-7-9-12(10-8-11)31-18-15(16(20(24,25)26)28-29(18)2)17(30)27-14-6-4-3-5-13(14)19(21,22)23/h3-10H,1-2H3,(H,27,30)
AHWGTSAOPVGHAC-UHFFFAOYSA-N
CN1N=C(C(C(=O)NC2=C(C=CC=C2)C(F)(F)F)=C1SC1=CC=C(C)C=C1)C(F)(F)F
C20H15F6N3OS
CN1N=C(C(C(=O)NC2=C(C=CC=C2)C(F)(F)F)=C1SC1=CC=C(C)C=C1)C(F)(F)F
null
1-methyl-5-[(4-methylphenyl)sulfanyl]-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H28O8/c1-18(2)24-10-13(26-18)8-22-16-6-12(7-20)5-15(21)17(16)23-9-14-11-25-19(3,4)27-14/h5-6,13-14,20-21H,7-11H2,1-4H3
AHWNWQKZUWYDHI-UHFFFAOYSA-N
CC1(C)OCC(COC2=C(OCC3COC(C)(C)O3)C(O)=CC(CO)=C2)O1
C19H28O8
null
null
2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-(hydroxymethyl)phenol
null
null
null
InChI=1S/C19H19ClN2O4/c1-4-26-18-13(20)7-5-11-16(18)22(9-15(23)24)19-12(17(11)25)6-8-14(21-19)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,23,24)
AHWWNTUTYMIYIR-UHFFFAOYSA-N
CCOC1=C(C=CC2=C1N(C3=C(C2=O)C=CC(=N3)C(C)C)CC(=O)O)Cl
C19H19ClN2O4
CCOC1=C(C=CC2=C1N(C3=C(C2=O)C=CC(=N3)C(C)C)CC(=O)O)Cl
2-(8-chloro-9-ethoxy-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl)acetic acid
2-[8-chloro-9-ethoxy-5-oxo-2-(propan-2-yl)-5H,10H-benzo[b]1,8-naphthyridin-10-yl]acetic acid
null
null
null
InChI=1S/C12H17F3N2O2S/c1-7(2)20(18)6-8-3-4-9(5-8)10-16-11(19-17-10)12(13,14)15/h7-9H,3-6H2,1-2H3
AHXBQVPALNANGN-UHFFFAOYSA-N
CC(C)[S](=O)CC1CCC(C1)C1=NOC(=N1)C(F)(F)F
C12H17F3N2O2S
null
null
3-{3-[(propane-2-sulfinyl)methyl]cyclopentyl}-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C18H17F2NO2/c1-13-8-10-15(11-9-13)23-18(19,20)12-16(17(22)21-2)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,22)/b16-12-
AHXCWZIJCHESLC-VBKFSLOCSA-N
CNC(=O)C(=C/C(F)(F)OC1=CC=C(C)C=C1)\C1=CC=CC=C1
C18H17F2NO2
null
null
(2Z)-4,4-difluoro-N-methyl-4-(4-methylphenoxy)-2-phenylbut-2-enamide
null
null
null
InChI=1S/C15H29BN2O4.2ClH/c17-15(14(19)20)10-12(6-7-16(21)22)4-5-13(15)11-18-8-2-1-3-9-18;;/h12-13,21-22H,1-11,17H2,(H,19,20);2*1H/t12-,13-,15+;;/m0../s1
AHXDJPAOOUAIMS-PYALODDPSA-N
B(CC[C@@H]1CC[C@H]([C@](C1)(C(=O)O)N)CN2CCCCC2)(O)O.Cl.Cl
C15H31BCl2N2O4
B(CCC1CCC(C(C1)(C(=O)O)N)CN2CCCCC2)(O)O.Cl.Cl
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride
(1R,2S,5R)-1-amino-5-[2-(dihydroxyboranyl)ethyl]-2-[(piperidin-1-yl)methyl]cyclohexane-1-carboxylic acid dihydrochloride
null
null
null
InChI=1S/C63H112N18O14/c1-12-37(10)49(57(90)76-44(61(94)95)31-36(8)9)78-54(87)45(32-82)77-56(89)46-20-15-25-79(46)59(92)41(19-14-24-70-63(67)68)73-50(83)38(11)71-52(85)42(29-34(4)5)75-53(86)43(30-35(6)7)74-51(84)40(18-13-23-69-62(65)66)72-55(88)47-21-16-26-80(47)60(93)48-22-17-27-81(48)58(91)39(64)28-33(2)3/h33-49,82H,...
AHXFOZPLISNQAL-RKUDBEBCSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C63H112N18O14
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-methylpentanamido]propanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-hydrox...
null
null
null
InChI=1S/C18H23NO5/c1-4-23-17(21)10-19(11-18(22)24-5-2)15-9-13-6-7-16(20)14(13)8-12(15)3/h8-9H,4-7,10-11H2,1-3H3
AHXGXZUYNWCTKU-UHFFFAOYSA-N
CCOC(=O)CN(CC(=O)OCC)C1=CC2=C(C=C1C)C(=O)CC2
C18H23NO5
CCOC(=O)CN(CC(=O)OCC)C1=CC2=C(C=C1C)C(=O)CC2
ethyl 2-[(2-ethoxy-2-oxoethyl)-(6-methyl-1-oxo-2,3-dihydroinden-5-yl)amino]acetate
ethyl 2-[(2-ethoxy-2-oxoethyl)(6-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)amino]acetate
{"alternativeParents":["CHEMONTID:0001151","CHEMONTID:0003901","CHEMONTID:0003671","CHEMONTID:0000346","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000394","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
{"ep":2,"us":3}
null
InChI=1S/C31H41BrFN7O2/c1-20-17-26(40-11-9-21(10-12-40)39-15-13-38(4)14-16-39)27(42-5)18-25(20)35-30-34-19-23(32)29(37-30)36-28-22(31(2,3)41)7-6-8-24(28)33/h6-8,17-19,21,41H,9-16H2,1-5H3,(H2,34,35,36,37)
AHXJKNUWAALJBV-UHFFFAOYSA-N
CC1=CC(=C(C=C1NC2=NC=C(C(=N2)NC3=C(C=CC=C3F)C(C)(C)O)Br)OC)N4CCC(CC4)N5CCN(CC5)C
C31H41BrFN7O2
CC1=CC(=C(C=C1NC2=NC=C(C(=N2)NC3=C(C=CC=C3F)C(C)(C)O)Br)OC)N4CCC(CC4)N5CCN(CC5)C
2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol
2-(2-{[5-bromo-2-({5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)pyrimidin-4-yl]amino}-3-fluorophenyl)propan-2-ol
null
null
null
InChI=1S/C10H14ClN/c1-8(2)12-7-9-5-3-4-6-10(9)11/h3-6,8,12H,7H2,1-2H3
AHXJNCOFVXXIAS-UHFFFAOYSA-N
CC(C)NCC1=CC=CC=C1Cl
C10H14ClN
CC(C)NCC1=CC=CC=C1Cl
N-[(2-chlorophenyl)methyl]propan-2-amine
[(2-chlorophenyl)methyl](propan-2-yl)amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0002228","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Benzylamine","Phenylmethylamine","Aralkylamine","Chlorobenzene","Halobenzene","Aryl chloride","Aryl halide","Seconda...
{"de":1,"no":1,"wo":1,"ep":2,"gb":2,"fr":1,"us":1}
null
InChI=1S/C30H36N4O6/c31-29(37)32-17-4-3-7-26(27(35)33-39)34-18-16-30(38,28(34)36)15-14-21-9-12-25(13-10-21)40-20-22-8-11-23-5-1-2-6-24(23)19-22/h1-2,5-6,8-13,19,26,38-39H,3-4,7,14-18,20H2,(H,33,35)(H3,31,32,37)/t26-,30?/m1/s1
AHXJSEOQRWZZCF-FIQOPJFZSA-N
NC(=O)NCCCC[C@@H](N1CCC(O)(CCC2=CC=C(OCC3=CC4=C(C=CC=C4)C=C3)C=C2)C1=O)C(=O)NO
C30H36N4O6
NC(=O)NCCCCC(N1CCC(O)(CCC2=CC=C(OCC3=CC4=C(C=CC=C4)C=C3)C=C2)C1=O)C(=O)NO
null
(2R)-6-(carbamoylamino)-N-hydroxy-2-[3-hydroxy-3-(2-{4-[(naphthalen-2-yl)methoxy]phenyl}ethyl)-2-oxopyrrolidin-1-yl]hexanamide
null
null
null
InChI=1S/C28H31F4N3O5/c1-2-3-7-23(26(38)34-22(16-36)14-18-12-13-33-25(18)37)35-27(39)40-24(17-8-10-20(29)11-9-17)28(31,32)19-5-4-6-21(30)15-19/h4-6,8-11,15-16,18,22-24H,2-3,7,12-14H2,1H3,(H,33,37)(H,34,38)(H,35,39)/t18-,22-,23-,24?/m0/s1
AHXMWVUTMQUKRH-KQSUZSRESA-N
CCCC[C@H](NC(=O)OC(C1=CC=C(F)C=C1)C(F)(F)C1=CC(F)=CC=C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
C28H31F4N3O5
null
null
2,2-difluoro-2-(3-fluorophenyl)-1-(4-fluorophenyl)ethyl N-[(1S)-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}pentyl]carbamate
null
null
null
InChI=1S/C17H14BrN7O2S/c1-10-6-11(15-20-9-28-21-15)7-19-16(10)27-8-12-13(18)4-3-5-14(12)25-17(26)24(2)22-23-25/h3-7,9H,8H2,1-2H3
AHXOYJDXNJDHLW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=N2)C2=NSC=N2)C(Br)=CC=C1
C17H14BrN7O2S
null
null
1-[3-bromo-2-({[3-methyl-5-(1,2,4-thiadiazol-3-yl)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H19ClN2O2.3H2O.Zn/c27-20-14-15-25(31)21(16-20)26(18-8-2-1-3-9-18)29-23-12-6-5-11-22(23)28-17-19-10-4-7-13-24(19)30;;;;/h1-17,30-31H;3*1H2;/q;;;;+2/p-2
AHXREOZSPKMYRC-UHFFFAOYSA-L
ClC1=CC=C2[O-][Zn++]34[O-]C5=CC=CC=C5C=[N]3C3=CC=CC=C3[N]4=C(C3=CC=CC=C3)C2=C1.O.O.O
C26H23ClN2O5Zn
null
null
null
null
null
null
InChI=1S/C10H21NO6/c1-10(2,15-3)17-9-6(11)8(14)7(13)5(4-12)16-9/h5-9,12-14H,4,11H2,1-3H3/t5-,6-,7-,8-,9-/m1/s1
AHXSKQSETXMJSF-JGKVKWKGSA-N
COC(C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
C10H21NO6
COC(C)(C)OC1OC(CO)C(O)C(O)C1N
null
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(2-methoxypropan-2-yl)oxy]oxane-3,4-diol
null
null
null
InChI=1S/C26H25N3O4/c1-16-23(30)10-11-24(33-16)29-15-20(19-7-3-5-9-22(19)29)25(31)26(32)27-13-12-17-14-28-21-8-4-2-6-18(17)21/h2-11,14-16,23-24,28,30H,12-13H2,1H3,(H,27,32)/t16-,23-,24-/m0/s1
AHXUDYWQISHGFK-ZCWWJEROSA-N
C[C@@H]1O[C@@H](C=C[C@@H]1O)N1C=C(C(=O)C(=O)NCCC2=CNC3=CC=CC=C23)C2=CC=CC=C12
C26H25N3O4
CC1OC(C=CC1O)N1C=C(C(=O)C(=O)NCCC2=CNC3=CC=CC=C23)C2=CC=CC=C12
null
2-{1-[(2S,5S,6S)-5-hydroxy-6-methyl-5,6-dihydro-2H-pyran-2-yl]-1H-indol-3-yl}-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
null
null
null
InChI=1S/C25H20F2N2O5/c1-2-34-16-9-6-14(7-10-16)19-13-28-23(24(32)22-20(30)4-3-5-21(22)31)25(33)29(19)15-8-11-17(26)18(27)12-15/h6-13,30H,2-5H2,1H3
AHXVMSJJNVZQLR-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C1=CN=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1C1=CC(F)=C(F)C=C1
C25H20F2N2O5
null
null
1-(3,4-difluorophenyl)-6-(4-ethoxyphenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C17H20N6/c1-9-5-8-14(10(2)18-9)15-16-17(21-22-20-15)23(12(4)19-16)11(3)13-6-7-13/h5,8,11,13H,6-7H2,1-4H3
AHXXPBUSYMUJSA-UHFFFAOYSA-N
CC(C1CC1)N1C(C)=NC2=C(N=NN=C12)C1=C(C)N=C(C)C=C1
C17H20N6
null
null
3-[7-(1-cyclopropylethyl)-6-methyl-7H-imidazo[4,5-d][1,2,3]triazin-4-yl]-2,6-dimethylpyridine
null
null
null
InChI=1S/C26H33N3O4/c1-18-6-5-7-19(2)23(18)16-33-22-12-10-21(11-13-22)28-15-14-26(27,25(28)31)24(29(32)17-30)20-8-3-4-9-20/h5-7,10-13,17,20,24,32H,3-4,8-9,14-16,27H2,1-2H3/t24-,26-/m0/s1
AHYBODDRGIYGDR-AHWVRZQESA-N
CC1=CC=CC(C)=C1COC1=CC=C(C=C1)N1CC[C@](N)([C@H](C2CCCC2)N(O)C=O)C1=O
C26H33N3O4
CC1=CC=CC(C)=C1COC1=CC=C(C=C1)N1CCC(N)(C(C2CCCC2)N(O)C=O)C1=O
null
N-[(S)-[(3S)-3-amino-1-{4-[(2,6-dimethylphenyl)methoxy]phenyl}-2-oxopyrrolidin-3-yl](cyclopentyl)methyl]-N-hydroxyformamide
null
null
null
InChI=1S/C26H31N5O5S.ClH/c1-31(2,17-20-8-5-4-6-9-20)18-25(32)27-23-10-7-11-24(16-23)37(34,35)30-22-14-12-21(13-15-22)28-29-26(33)19-36-3;/h4-16,28,30H,17-19H2,1-3H3,(H-,27,29,32,33);1H
AHYJDUPOJAJETE-UHFFFAOYSA-N
[Cl-].COCC(=O)NNC1=CC=C(N[S](=O)(=O)C2=CC(NC(=O)C[N+](C)(C)CC3=CC=CC=C3)=CC=C2)C=C1
C26H32ClN5O5S
null
null
benzyl({[(3-{[4-(2-methoxyacetohydrazido)phenyl]sulfamoyl}phenyl)carbamoyl]methyl})dimethylazanium chloride
null
null
null
InChI=1S/C22H17ClN2.C16H6BrClF3N3/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19;17-16-23-15(18)14(24(16)10-3-1-2-9(19)6-10)13-11(20)4-8(7-22)5-12(13)21/h1-17H;1-6H
AHYJWLNJTCPNRX-UHFFFAOYSA-N
FC1=CC=CC(=C1)N1C(Br)=NC(Cl)=C1C1=C(F)C=C(C=C1F)C#N.ClC1=C(C=CC=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C38H23BrCl2F3N5
null
null
1-[(2-chlorophenyl)diphenylmethyl]-1H-imidazole; 4-[2-bromo-4-chloro-1-(3-fluorophenyl)-1H-imidazol-5-yl]-3,5-difluorobenzonitrile
null
null
null
InChI=1S/C14H14OS/c1-10-5-3-4-6-12(10)13(9-15)14-11(2)7-8-16-14/h3-9,13H,1-2H3
AHYLZJIJQSUJOZ-UHFFFAOYSA-N
CC1=C(SC=C1)C(C=O)C2=CC=CC=C2C
C14H14OS
CC1=C(SC=C1)C(C=O)C2=CC=CC=C2C
2-(2-methylphenyl)-2-(3-methylthiophen-2-yl)acetaldehyde
2-(2-methylphenyl)-2-(3-methylthiophen-2-yl)acetaldehyde
null
null
null
InChI=1S/C14H16FN3O/c1-16-11-4-5-18(8-11)14(19)13-7-9-6-10(15)2-3-12(9)17-13/h2-3,6-7,11,16-17H,4-5,8H2,1H3/t11-/m1/s1
AHYOCROHXORPCX-LLVKDONJSA-N
CN[C@@H]1CCN(C1)C(=O)C1=CC2=CC(F)=CC=C2N1
C14H16FN3O
CNC1CCN(C1)C(=O)C1=CC2=CC(F)=CC=C2N1
(5-fluoro-1H-indol-2-yl)-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
(3R)-1-(5-fluoro-1H-indole-2-carbonyl)-N-methylpyrrolidin-3-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0004817","CHEMONTID:0002556","CHEMONTID:0003023","CHEMONTID:0001031","CHEMONTID:0002448","CHEMONTID:0002257","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000...
{"in":3,"jp":2,"wo":2,"cn":1,"ep":2,"us":2}
null
InChI=1S/C21H18BrF4N7O2/c1-10-16(28-31(2)18(10)20(25)26)11-7-8-15(27-17(11)19(23)24)35-9-12-13(22)5-4-6-14(12)33-21(34)32(3)29-30-33/h4-8,19-20H,9H2,1-3H3
AHYOLBSRKSTWFG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C(F)F)=C(C=C2)C2=NN(C)C(C(F)F)=C2C)C(Br)=CC=C1
C21H18BrF4N7O2
null
null
1-[3-bromo-2-({[6-(difluoromethyl)-5-[5-(difluoromethyl)-1,4-dimethyl-1H-pyrazol-3-yl]pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H30N2OS/c25-21-10-12-22(13-11-21)26-19-7-2-1-6-14-23-15-17-24(18-16-23)20-8-4-3-5-9-20/h3-5,8-13,25H,1-2,6-7,14-19H2
AHYROHGJLDQHDB-UHFFFAOYSA-N
OC1=CC=C(SCCCCCCN2CCN(CC2)C2=CC=CC=C2)C=C1
C22H30N2OS
null
null
4-{[6-(4-phenylpiperazin-1-yl)hexyl]sulfanyl}phenol
null
null
null
InChI=1S/C25H25BrF2N4O3S/c1-13(2)35-21-8-6-7-19(32-25(33)31(5)29-30-32)18(21)12-34-20-10-9-16(11-17(20)24(27)28)22-14(3)15(4)36-23(22)26/h6-11,13,24H,12H2,1-5H3
AHYRTKRBDNKEMM-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(Br)SC(C)=C1C)C(F)F
C25H25BrF2N4O3S
null
null
1-(2-{[4-(2-bromo-4,5-dimethylthiophen-3-yl)-2-(difluoromethyl)phenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H21BO3/c1-13-12-15(2,3)19-16(18-13)10-7-11-17-14-8-5-4-6-9-14/h4-10,13H,11-12H2,1-3H3/b10-7+
AHYSMZNBMQDNQY-JXMROGBWSA-N
CC1CC(C)(C)OB(O1)\C=C\COC1=CC=CC=C1
C15H21BO3
null
null
4,4,6-trimethyl-2-[(1E)-3-phenoxyprop-1-en-1-yl]-1,3,2-dioxaborinane
null
null
null
InChI=1S/C14H14ClN5O3/c1-20-7-11(18-19-20)23-10-6-16-13(21)12(10)14(22)17-9-5-3-2-4-8(9)15/h2-5,7,10,12H,6H2,1H3,(H,16,21)(H,17,22)
AHYVFWDOMGXOGJ-UHFFFAOYSA-N
CN1C=C(OC2CNC(=O)C2C(=O)NC2=C(Cl)C=CC=C2)N=N1
C14H14ClN5O3
null
null
N-(2-chlorophenyl)-4-[(1-methyl-1H-1,2,3-triazol-4-yl)oxy]-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C18H16N4O3/c1-25-17-9-5-3-7-13(17)14-10-15(21-20-14)18(24)22-19-11-12-6-2-4-8-16(12)23/h2-11,23H,1H3,(H,20,21)(H,22,24)
AHYVJSDPIVBMQS-UHFFFAOYSA-N
COC1=CC=CC=C1C2=NNC(=C2)C(=O)NN=CC3=CC=CC=C3O
C18H16N4O3
COC1=CC=CC=C1C2=NNC(=C2)C(=O)NN=CC3=CC=CC=C3O
N-[(2-hydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
N'-[(2-hydroxyphenyl)methylidene]-5-(2-methoxyphenyl)-1H-pyrazole-3-carbohydrazide
null
null
null
InChI=1S/C14H9F3O2/c15-14(16,17)11(13-7-4-8-19-13)9-12(18)10-5-2-1-3-6-10/h1-9H/b11-9-
AHZABQUDUVMVSU-LUAWRHEFSA-N
FC(F)(F)C(=C/C(=O)C1=CC=CC=C1)\C1=CC=CO1
C14H9F3O2
null
null
(2Z)-4,4,4-trifluoro-3-(furan-2-yl)-1-phenylbut-2-en-1-one
null
null
null
InChI=1S/C63H57N/c1-6-7-8-9-10-11-21-41-22-20-23-42(36-41)64(43-32-34-49-45-24-12-16-28-53(45)61(2,3)57(49)37-43)44-33-35-50-52-39-58-51(48-27-13-17-29-54(48)62(58,4)5)40-60(52)63(59(50)38-44)55-30-18-14-25-46(55)47-26-15-19-31-56(47)63/h12-20,22-40H,6-11,21H2,1-5H3
AHZAYVSQLMIUKU-UHFFFAOYSA-N
CCCCCCCCC1=CC=CC(=C1)N(C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=CC=C2C3=CC4=C(C=C3C3(C5=CC=CC=C5C5=CC=CC=C35)C2=C1)C1=CC=CC=C1C4(C)C
C63H57N
null
null
N-(9,9-dimethyl-9H-fluoren-2-yl)-12',12'-dimethyl-N-(3-octylphenyl)-12'H-spiro[fluorene-9,6'-indeno[1,2-b]fluoren]-8'-amine
null
null
null
InChI=1S/C20H21N9O6S3/c21-10-6-34-17-11(7-35-16(10)17)27-38(32,33)13-5-4-8(9-2-1-3-12-15(9)24-20(22)36-12)14(18(13)37(23,30)31)19-25-28-29-26-19/h1-5,10-11,16-17,27H,6-7,21H2,(H2,22,24)(H2,23,30,31)(H,25,26,28,29)/t10-,11+,16-,17-/m1/s1
AHZFCTJEQMRQJT-ZWUPXRALSA-N
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)NS(=O)(=O)C3=C(C(=C(C=C3)C4=C5C(=CC=C4)SC(=N5)N)C6=NNN=N6)S(=O)(=O)N)N
C20H21N9O6S3
C1C(C2C(O1)C(CO2)NS(=O)(=O)C3=C(C(=C(C=C3)C4=C5C(=CC=C4)SC(=N5)N)C6=NNN=N6)S(=O)(=O)N)N
1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
N1-[(3S,3aR,6R,6aR)-6-amino-hexahydrofuro[3,2-b]furan-3-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(1H-1,2,3,4-tetrazol-5-yl)benzene-1,2-disulfonamide
null
null
null
InChI=1S/C21H20FN3OS/c1-3-26-15-7-4-6-14(12-15)19-20-17(8-5-11-27-20)24-21(25-19)18-10-9-16(22)13(2)23-18/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3
AHZGWWASRMGLRP-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C1=C2SCCCC2=NC(=N1)C1=CC=C(F)C(C)=N1
C21H20FN3OS
null
null
6-[4-(3-ethoxyphenyl)-6H,7H,8H-thiopyrano[3,2-d]pyrimidin-2-yl]-3-fluoro-2-methylpyridine
null
null
null
InChI=1S/C27H36N3.BF4.2F6P/c1-6-8-13-29-15-10-21(11-16-29)22-18-24-26(28(5)19-22)23-12-17-30(14-9-7-2)20-25(23)27(24,3)4;2-1(3,4)5;2*1-7(2,3,4,5)6/h10-12,15-20H,6-9,13-14H2,1-5H3;;;/q+3;3*-1
AHZKDGSGWDLCPE-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].[F-][P+5]([F-])([F-])([F-])([F-])[F-].[F-][P+5]([F-])([F-])([F-])([F-])[F-].CCCC[N+]1=CC=C(C=C1)C1=C[N+](C)=C2C3=CC=[N+](CCCC)C=C3C(C)(C)C2=C1
C27H36BF16N3P2
null
null
11-butyl-5-(1-butylpyridin-1-ium-4-yl)-3,8,8-trimethyl-3,11-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-3,11-diium; bis([pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide); [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C26H25F5N4O2S/c1-4-7-17-14-38-23(22(17)26(29,30)31)16-10-11-21(18(12-16)24(27)28)37-13-19-15(5-2)8-6-9-20(19)35-25(36)34(3)32-33-35/h6,8-12,14,24H,4-5,7,13H2,1-3H3
AHZLOTGPELUOKE-UHFFFAOYSA-N
CCCC1=CSC(=C1C(F)(F)F)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1
C26H25F5N4O2S
null
null
1-(2-{[2-(difluoromethyl)-4-[4-propyl-3-(trifluoromethyl)thiophen-2-yl]phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H20F2N2O5/c23-13-8-12(9-14(24)10-13)21-25-11-16(20(29)19-17(27)2-1-3-18(19)28)22(30)26(21)15-4-6-31-7-5-15/h8-11,15,27H,1-7H2
AHZOMZUZDZZWGD-UHFFFAOYSA-N
OC1=C(C(=O)C2=CN=C(N(C3CCOCC3)C2=O)C2=CC(F)=CC(F)=C2)C(=O)CCC1
C22H20F2N2O5
null
null
2-(3,5-difluorophenyl)-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3-(oxan-4-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/2C8H9N4S.2Cu.2N3/c2*1-6(11-12-8(9)13)7-4-2-3-5-10-7;;;2*1-3-2/h2*2-5H,9H2,1H3;;;;/q2*-1;2*+2;2*-1
AHZRGVWNWLWBRH-UHFFFAOYSA-N
CC1=[N]2[N-]C(N)=[S][Cu++]22([N]3=CC=CC=C13)[N-](=[N+]=[N-])[Cu++]13([S]=C(N)[N-][N]1=C(C)C1=CC=CC=[N]31)[N-]2=[N+]=[N-]
C16H18Cu2N14S2
null
null
null
null
null
null
InChI=1S/C9H12Br2/c10-9(11)5-8(9,6-1-2-6)7-3-4-7/h6-7H,1-5H2
AIAFDEGWFXIHTF-UHFFFAOYSA-N
C1CC1C2(CC2(Br)Br)C3CC3
C9H12Br2
C1CC1C2(CC2(Br)Br)C3CC3
1,1-dibromo-2,2-dicyclopropylcyclopropane
2,2-dibromo-1-cyclopropyl-1,1'-bi(cyclopropane)
{"alternativeParents":["CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0001515","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","substituents":["Hydrocarbon derivative","Organobromide","Alkyl halide","Alkyl bromide","Aliphatic homomonocyc...
null
null
InChI=1S/C28H31NO5/c1-3-5-6-7-17-33-24-14-11-21(12-15-24)28(31)34-26-16-13-22(27(30)19-26)20-29-23-9-8-10-25(18-23)32-4-2/h8-16,18-20,30H,3-7,17H2,1-2H3
AIAFRSDXBUMAHQ-UHFFFAOYSA-N
CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C=NC3=CC(=CC=C3)OCC)O
C28H31NO5
CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C=NC3=CC(=CC=C3)OCC)O
[4-[(3-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-hexoxybenzoate
4-{[(3-ethoxyphenyl)imino]methyl}-3-hydroxyphenyl 4-(hexyloxy)benzoate
null
null
null
InChI=1S/C24H24N4O2S2/c1-6-17-8-7-9-20(28-24(29)27(4)25-26-28)19(17)13-30-21-11-10-18(12-15(21)2)22-16(3)14-32-23(22)31-5/h6-12,14H,1,13H2,2-5H3
AIAIEOUSVHNEAD-UHFFFAOYSA-N
CSC1=C(C(C)=CS1)C1=CC(C)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C24H24N4O2S2
null
null
1-[3-ethenyl-2-({2-methyl-4-[4-methyl-2-(methylsulfanyl)thiophen-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H15BrO3/c1-2-21-17(20)13-7-5-6-12(10-13)11-16(19)14-8-3-4-9-15(14)18/h3-10H,2,11H2,1H3
AIAJGICLYYISOM-UHFFFAOYSA-N
CCOC(=O)C1=CC=CC(CC(=O)C2=C(Br)C=CC=C2)=C1
C17H15BrO3
null
null
ethyl 3-[2-(2-bromophenyl)-2-oxoethyl]benzoate
null
null
null
InChI=1S/C25H31N5O4/c1-15(32)22-17-4-8-26-12-19(17)29(28-22)13-21(33)30-18(10-25(14-31)11-20(25)30)23(34)27-16-3-2-5-24(9-16)6-7-24/h4,8,12,16,18,20,31H,2-3,5-7,9-11,13-14H2,1H3,(H,27,34)/t16-,18-,20+,25-/m0/s1
AIAKUADAMDJJNC-KRBQOJCGSA-N
[H][C@@]12C[C@]1(CO)C[C@H](N2C(=O)CN1N=C(C(C)=O)C2=CC=NC=C12)C(=O)N[C@H]1CCCC2(CC2)C1
C25H31N5O4
CC(=O)C1=NN(C2=C1C=CN=C2)CC(=O)N3C(CC4(C3C4)CO)C(=O)NC5CCCC6(C5)CC6
(1S,3S,5R)-4-[2-(3-acetylpyrazolo[3,4-c]pyridin-1-yl)acetyl]-1-(hydroxymethyl)-N-[(7S)-spiro[2.5]octan-7-yl]-4-azabicyclo[3.1.0]hexane-3-carboxamide
(1R,3S,5S)-2-(2-{3-acetyl-1H-pyrazolo[3,4-c]pyridin-1-yl}acetyl)-5-(hydroxymethyl)-N-[(5S)-spiro[2.5]octan-5-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
null
null
null
InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3/t12?,13-,15+,16-/m1/s1
AIALTZSQORJYNJ-BHUMPYGKSA-N
C[C@]12CCCC(C1CC[C@@]([C@@H]2CCO)(C)O)(C)C
C16H30O2
CC1(CCCC2(C1CCC(C2CCO)(C)O)C)C
(1R,2R,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
(1R,2R,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001292","CHEMONTID:0000286","CHEMONTID:0004150"],"substituents":["Tertiary alcohol","Cyclic alcohol","Hydrocarbon derivative","Primary alcohol","Aliphatic homopolycyclic compound"],"superclass":"CHEMONTID:0004603","subclass":"CHEMONTID:0000129","kingdom":"CHEMON...
{"wo":1,"ep":1,"us":10}
null
InChI=1S/C22H21N3O3/c1-28-20-21(26)25(14-15-6-5-11-24-13-15)19-10-9-17(23)12-18(19)22(20,27)16-7-3-2-4-8-16/h2-13,20,27H,14,23H2,1H3
AIAMTHHXLHBGQQ-UHFFFAOYSA-N
COC1C(=O)N(CC2=CN=CC=C2)C2=CC=C(N)C=C2C1(O)C1=CC=CC=C1
C22H21N3O3
null
null
6-amino-4-hydroxy-3-methoxy-4-phenyl-1-[(pyridin-3-yl)methyl]-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C20H21Br2NO2/c1-3-25-19(24)20(2,23)18(15-7-5-9-17(22)13-15)11-10-14-6-4-8-16(21)12-14/h4-13,18H,3,23H2,1-2H3/b11-10+/t18-,20-/m1/s1
AIAQWSCULHSBCQ-FKDVYQRFSA-N
CCOC(=O)[C@](C)(N)[C@H](\C=C\C1=CC(Br)=CC=C1)C1=CC(Br)=CC=C1
C20H21Br2NO2
null
null
ethyl (2R,3R,4E)-2-amino-3,5-bis(3-bromophenyl)-2-methylpent-4-enoate
null
null
null
InChI=1S/C23H20N8O3S/c1-13(32)26-20-15(10-24)8-9-25-21(20)18-12-35-22(27-18)34-11-17-16(14-6-7-14)4-3-5-19(17)31-23(33)30(2)28-29-31/h3-5,8-9,12,14H,6-7,11H2,1-2H3,(H,26,32)
AIASRGOWYNPMGP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(NC(C)=O)C(=CC=N2)C#N)C(=CC=C1)C1CC1
C23H20N8O3S
null
null
N-[4-cyano-2-(2-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridin-3-yl]acetamide
null
null
null