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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C37H57N9O15S/c1-18(2)11-21(38)31(54)45-26(17-62)36(59)42-23(12-20-7-5-4-6-8-20)33(56)43-25(16-48)35(58)44-24(15-47)34(57)41-22(9-10-29(52)53)32(55)40-13-27(50)39-14-28(51)46-30(19(3)49)37(60)61/h4-8,18-19,21-26,30,47-49,62H,9-17,38H2,1-3H3,(H,39,50)(H,40,55)(H,41,57)(H,42,59)(H,43,56)(H,44,58)(H,45,54)(H,46,51...
AKECWMJTLIZMIK-WSBNZQKYSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(O)=O
C37H57N9O15S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-4-methylpentanamido]-3-sulfanylpropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-({[({[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)butanoic acid
null
null
null
InChI=1S/C16H14N2O4/c1-21-13-8-4-5-10-15(13)22-12-7-3-2-6-11(12)18(16(10)20)9-14(17)19/h2-8H,9H2,1H3,(H2,17,19)
AKEFXAKSNGYXOP-UHFFFAOYSA-N
COC1=C2OC3=CC=CC=C3N(CC(N)=O)C(=O)C2=CC=C1
C16H14N2O4
null
null
2-{15-methoxy-10-oxo-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-yl}acetamide
null
null
null
InChI=1S/C15H11BrN2O2/c16-14-6-7-15(13(10-14)8-9-18(19)20)17-11-12-4-2-1-3-5-12/h1-11H/b9-8+,17-11+
AKEHLLVAISWXTO-WRFVMNGSSA-N
BrC1=CC(\C=C\[N](=O)=O)=C(C=C1)\N=C\C1=CC=CC=C1
C15H11BrN2O2
null
null
(1E)-N-{4-bromo-2-[(E)-2-nitroethenyl]phenyl}-1-phenylmethanimine
null
null
null
InChI=1S/C16H22N2O3.ClH/c1-12(19)18-10-9-14(15(18)7-8-16(20)21)17-11-13-5-3-2-4-6-13;/h2-6,14-15,17H,7-11H2,1H3,(H,20,21);1H/t14-,15+;/m0./s1
AKEIRSZFNVBWRR-LDXVYITESA-N
Cl.CC(=O)N1CC[C@H](NCC2=CC=CC=C2)[C@H]1CCC(O)=O
C16H23ClN2O3
Cl.CC(=O)N1CCC(NCC2=CC=CC=C2)C1CCC(O)=O
null
3-[(2R,3S)-1-acetyl-3-(benzylamino)pyrrolidin-2-yl]propanoic acid hydrochloride
null
null
null
InChI=1S/C22H24IN3O2/c1-14(2)20-12-17(23)6-8-19(20)21-9-10-26(25-21)18-7-5-15(3)16(11-18)13-24-22(27)28-4/h5-12,14H,13H2,1-4H3,(H,24,27)
AKERLWGVRGLQJW-UHFFFAOYSA-N
COC(=O)NCC1=C(C)C=CC(=C1)N1C=CC(=N1)C1=C(C=C(I)C=C1)C(C)C
C22H24IN3O2
null
null
methyl N-[(5-{3-[4-iodo-2-(propan-2-yl)phenyl]-1H-pyrazol-1-yl}-2-methylphenyl)methyl]carbamate
null
null
null
InChI=1S/C24H34N2O2/c1-5-16(4)14-19-20(11-6-15(2)3)26-23(18-9-10-18)22(17-7-8-17)24(19)28-21(27)12-13-25/h15-18H,5-12,14H2,1-4H3
AKEUKQYHTTVOHW-UHFFFAOYSA-N
CCC(C)CC1=C(OC(=O)CC#N)C(C2CC2)=C(N=C1CCC(C)C)C1CC1
C24H34N2O2
null
null
2,3-dicyclopropyl-5-(2-methylbutyl)-6-(3-methylbutyl)pyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C15H6F4N4O2S/c1-2-9-3-4-11(24-14-20-5-8(16)6-21-14)12(23-9)10-7-22-26-13(10)25-15(17,18)19/h1,3-7H
AKEVVIPHBOCYBQ-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N=C(C=C2)C#C)C2=C(OC(F)(F)F)SN=C2)N=C1
C15H6F4N4O2S
FC1=CN=C(OC2=C(N=C(C=C2)C#C)C2=C(OC(F)(F)F)SN=C2)N=C1
null
2-({6-ethynyl-2-[5-(trifluoromethoxy)-1,2-thiazol-4-yl]pyridin-3-yl}oxy)-5-fluoropyrimidine
null
null
null
InChI=1S/C30H32F5N3O3/c1-5-40-28(39)23-20(4)36-24(19(3)25(23)41-17-21-10-7-6-8-11-21)22-16-18(2)26(30(33,34)35)37-27(22)38-14-9-12-29(31,32)13-15-38/h6-8,10-11,16H,5,9,12-15,17H2,1-4H3
AKEYGIRJVRFJBR-UHFFFAOYSA-N
CCOC(=O)C1=C(OCC2=CC=CC=C2)C(C)=C(N=C1C)C1=C(N=C(C(C)=C1)C(F)(F)F)N1CCCC(F)(F)CC1
C30H32F5N3O3
CCOC(=O)C1=C(OCC2=CC=CC=C2)C(C)=C(N=C1C)C1=C(N=C(C(C)=C1)C(F)(F)F)N1CCCC(F)(F)CC1
null
ethyl 4-(benzyloxy)-2'-(4,4-difluoroazepan-1-yl)-3,5',6-trimethyl-6'-(trifluoromethyl)-[2,3'-bipyridine]-5-carboxylate
null
null
null
InChI=1S/C19H24O4/c1-12(20)22-15-8-6-5-7-14(15)17(21)23-16-11-13-9-10-19(16,4)18(13,2)3/h5-8,13,16H,9-11H2,1-4H3/t13-,16+,19+/m0/s1
AKEZUIBGEWITHJ-URKNILKWSA-N
[H][C@]12CC[C@](C)([C@@H](C1)OC(=O)C1=C(OC(C)=O)C=CC=C1)C2(C)C
C19H24O4
[H]C12CCC(C)(C(C1)OC(=O)C1=C(OC(C)=O)C=CC=C1)C2(C)C
null
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-(acetyloxy)benzoate
null
null
null
InChI=1S/C29H32ClN5O5S/c1-7-35(16-19-12-13-23(30)32-15-19)27(33-17-31)34(6)28(38)40-26(25(37)41-29(3,4)5)39-24(36)22-14-20-10-8-9-11-21(20)18(22)2/h8-13,15,26H,7,14,16H2,1-6H3/b33-27-
AKFALDVQBUMRDV-KGGMANCPSA-N
CCN(CC1=CN=C(Cl)C=C1)C(=N/C#N)\N(C)C(=O)OC(OC(=O)C1=C(C)C2=CC=CC=C2C1)C(=O)SC(C)(C)C
C29H32ClN5O5S
null
null
2-(tert-butylsulfanyl)-1-({[(E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-ethylcarbamimidoyl](methyl)carbamoyl}oxy)-2-oxoethyl 3-methyl-1H-indene-2-carboxylate
null
null
null
InChI=1S/C24H10N2O4.2Li/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11;;/h1-8H,(H,25,27,28)(H,26,29,30);;
AKFDHBQTMVIJHR-UHFFFAOYSA-N
O=C1NC(=O)C2=CC=C3C4=CC=C5C(=O)NC(=O)C6=CC=C(C7=CC=C1C2=C37)C4=C56.[Li].[Li]
C24H10Li2N2O4
null
null
7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone dilithium
null
null
null
InChI=1S/C21H16F6N6O5S/c1-10-17(33(32-19(10)37-3)16-6-13(8-28)29-9-30-16)11(2)31-18(34)12-4-14(38-20(22,23)24)7-15(5-12)39(35,36)21(25,26)27/h4-7,9,11H,1-3H3,(H,31,34)/t11-/m1/s1
AKFGTHSBFLACKM-LLVKDONJSA-N
COC1=NN(C([C@@H](C)NC(=O)C2=CC(=CC(OC(F)(F)F)=C2)[S](=O)(=O)C(F)(F)F)=C1C)C1=NC=NC(=C1)C#N
C21H16F6N6O5S
COC1=NN(C(C(C)NC(=O)C2=CC(=CC(OC(F)(F)F)=C2)S(=O)(=O)C(F)(F)F)=C1C)C1=NC=NC(=C1)C#N
null
N-[(1R)-1-[1-(6-cyanopyrimidin-4-yl)-3-methoxy-4-methyl-1H-pyrazol-5-yl]ethyl]-3-trifluoromethanesulfonyl-5-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C22H22FN3O4/c1-13-10-24-18(9-15(13)7-8-27)19-21(29)20(28)17(12-26(19)2)22(30)25-11-14-3-5-16(23)6-4-14/h3-6,9-10,12,27,29H,7-8,11H2,1-2H3,(H,25,30)
AKFLKPAMAOEKDY-UHFFFAOYSA-N
CN1C=C(C(=O)NCC2=CC=C(F)C=C2)C(=O)C(O)=C1C1=CC(CCO)=C(C)C=N1
C22H22FN3O4
null
null
N-[(4-fluorophenyl)methyl]-3-hydroxy-4'-(2-hydroxyethyl)-1,5'-dimethyl-4-oxo-1,4-dihydro-[2,2'-bipyridine]-5-carboxamide
null
null
null
InChI=1S/C22H20F2N4O2/c1-13-12-28(8-7-19(13)30-20-6-3-14(23)9-16(20)24)18-10-21(29)27(2)17-5-4-15(11-25)26-22(17)18/h3-6,9-10,13,19H,7-8,12H2,1-2H3/t13-,19-/m1/s1
AKFTWMIAVKIHMM-KOCRUXGLSA-N
C[C@@H]1CN(CC[C@H]1OC1=C(F)C=C(F)C=C1)C1=CC(=O)N(C)C2=CC=C(N=C12)C#N
C22H20F2N4O2
CC1CN(CCC1OC1=C(F)C=C(F)C=C1)C1=CC(=O)N(C)C2=CC=C(N=C12)C#N
null
8-[(3R,4R)-4-(2,4-difluorophenoxy)-3-methylpiperidin-1-yl]-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
null
null
null
InChI=1S/C42H74N12O13/c1-10-21(4)32(42(66)67)52-36(60)23(6)47-29(56)18-46-39(63)31(20(2)3)51-30(57)19-45-37(61)27(14-11-12-16-43)50-35(59)25(8)48-34(58)24(7)49-40(64)33(26(9)55)53-38(62)28-15-13-17-54(28)41(65)22(5)44/h20-28,31-33,55H,10-19,43-44H2,1-9H3,(H,45,61)(H,46,63)(H,47,56)(H,48,58)(H,49,64)(H,50,59)(H,51,57)(H...
AKFYCNQLMRPBJG-XWOVYCPYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)[C@@H](C)O)C(C)C)C(O)=O
C42H74N12O13
null
null
(2S,3S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]propanamido]propanamido]hexanamido]acetamido}-3-methylbutanamido]acetamido}propanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C37H36F7IN4O4S/c1-20-16-21(12-14-27(20)46-30(50)24-10-7-11-26(45)29(24)31(51)47-34(2,3)19-54-4)18-48-28-15-13-22(35(38,36(39,40)41)37(42,43)44)17-25(28)32(52)49(33(48)53)23-8-5-6-9-23/h7,10-17,23H,5-6,8-9,18-19H2,1-4H3,(H,46,50)(H,47,51)
AKFZCWFORJRLSU-UHFFFAOYSA-N
CSCC(C)(C)NC(=O)C1=C(C=CC=C1I)C(=O)NC1=C(C)C=C(CN2C(=O)N(C3CCCC3)C(=O)C3=CC(=CC=C23)C(F)(C(F)(F)F)C(F)(F)F)C=C1
C37H36F7IN4O4S
null
null
N1-(4-{[3-cyclopentyl-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl]methyl}-2-methylphenyl)-3-iodo-N2-[2-methyl-1-(methylsulfanyl)propan-2-yl]benzene-1,2-dicarboxamide
null
null
null
InChI=1S/C28H25F3N2O5S/c1-14-13-39-27(38-14)9-8-19(11-27)33-25(15-4-6-18(7-5-15)28(29,30)31)32-12-20(26(33)37)24(36)21-22(34)16-2-3-17(10-16)23(21)35/h2-7,12,14,16-17,19,34H,8-11,13H2,1H3
AKGCIBDWSSZUAO-UHFFFAOYSA-N
CC1CSC2(CCC(C2)N2C(=O)C(=CN=C2C2=CC=C(C=C2)C(F)(F)F)C(=O)C2=C(O)C3CC(C=C3)C2=O)O1
C28H25F3N2O5S
null
null
5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-3-{2-methyl-1-oxa-4-thiaspiro[4.4]nonan-7-yl}-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H23F5OS/c1-2-3-4-5-14-6-8-15(9-7-14)16-12-17(23)21(18(24)13-16)19-10-11-20(29-19)28-22(25,26)27/h2-3,10-15H,4-9H2,1H3/b3-2+/t14-,15-
AKGCSIBNAAPAQV-OSZGOKSGSA-N
C\C=C\CC[C@H]1CC[C@@H](CC1)C1=CC(F)=C(C2=CC=C(OC(F)(F)F)S2)C(F)=C1
C22H23F5OS
null
null
2-{2,6-difluoro-4-[(1s,4r)-4-[(3E)-pent-3-en-1-yl]cyclohexyl]phenyl}-5-(trifluoromethoxy)thiophene
null
null
null
InChI=1S/C23H16N2S/c1-2-8-16(9-3-1)25-21-14-18-17-10-4-5-12-22(17)26-23(18)15-19(21)20-11-6-7-13-24-20/h1-15,25H
AKGFWDKPIIGIJZ-UHFFFAOYSA-N
C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C4=CC=CC=C4S3)C5=CC=CC=N5
C23H16N2S
C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C4=CC=CC=C4S3)C5=CC=CC=N5
N-phenyl-3-pyridin-2-yldibenzothiophen-2-amine
N-phenyl-5-(pyridin-2-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C75H136N12O15S/c1-25-27-30-50(13)63(89)62-67(93)78-54(26-2)69(95)84(22)59(44-102-43-53(32-36-88)31-28-29-33-87-34-37-103-38-35-87)72(98)83(21)58(42-75(16,17)101)66(92)79-60(48(9)10)73(99)80(18)55(39-45(3)4)65(91)76-51(14)64(90)77-52(15)68(94)81(19)56(40-46(5)6)70(96)82(20)57(41-47(7)8)71(97)85(23)61(49(11)12)7...
AKGKTJPQFUHCJU-DQXYDUKSSA-N
[H][C@@]1([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)O)N(C)C(=O)[C@@H](COC[C@@H](CCO)CCCCN2CCSCC2)N(C)C(=O)[C@H](CC)NC1=O)C(C)C
C75H136N12O15S
null
null
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-27-{[(2R)-4-hydroxy-2-[4-(thiomorpholin-4-yl)butyl]butoxy]methyl}-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaaza...
null
null
null
InChI=1S/C21H15F8N3O3S/c1-3-36(34)14-6-11(10-4-12(22)16(24)13(23)5-10)7-30-17(14)18-19(33)32(2)15(8-31-18)35-9-20(25,26)21(27,28)29/h4-8H,3,9H2,1-2H3
AKGPEJYIFDYVLP-UHFFFAOYSA-N
CC[S](=O)C1=C(N=CC(=C1)C1=CC(F)=C(F)C(F)=C1)C1=NC=C(OCC(F)(F)C(F)(F)F)N(C)C1=O
C21H15F8N3O3S
null
null
3-[3-(ethanesulfinyl)-5-(3,4,5-trifluorophenyl)pyridin-2-yl]-1-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C10H9NO2S/c12-10(13)9-5-8(7-14-9)6-11-3-1-2-4-11/h1-5,7H,6H2,(H,12,13)
AKGPVKSJZBJRHY-UHFFFAOYSA-N
C1=CN(C=C1)CC2=CSC(=C2)C(=O)O
C10H9NO2S
C1=CN(C=C1)CC2=CSC(=C2)C(=O)O
4-(pyrrol-1-ylmethyl)thiophene-2-carboxylic acid
4-[(1H-pyrrol-1-yl)methyl]thiophene-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002419","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C18H16BrIN2O3S/c1-5-10(23)25-14-13(18(24)22(4)21-17(14)20)12-11-8(2)6-7-9(3)15(11)26-16(12)19/h6-7H,5H2,1-4H3
AKGQAVSEMWSEHB-UHFFFAOYSA-N
CCC(=O)OC1=C(C2=C(Br)SC3=C(C)C=CC(C)=C23)C(=O)N(C)N=C1I
C18H16BrIN2O3S
null
null
5-(2-bromo-4,7-dimethyl-1-benzothiophen-3-yl)-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C17H17F4NO2S2/c1-3-5-12-9-22-10-14(25-2)15(12)16(18)11-6-4-7-13(8-11)26(23,24)17(19,20)21/h4,6-10,16H,3,5H2,1-2H3
AKGQOPUOFIMLEU-UHFFFAOYSA-N
CCCC1=CN=CC(SC)=C1C(F)C1=CC(=CC=C1)[S](=O)(=O)C(F)(F)F
C17H17F4NO2S2
null
null
4-[fluoro(3-trifluoromethanesulfonylphenyl)methyl]-3-(methylsulfanyl)-5-propylpyridine
null
null
null
InChI=1S/C18H13BrF3N5O3S/c1-2-31(29,30)17-15(23-13-7-6-11(19)9-26(13)17)27-16(28)12-5-3-4-10(8-18(20,21)22)14(12)24-25-27/h3-7,9H,2,8H2,1H3
AKGVRPYRZPCHLO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1N=NC2=C(CC(F)(F)F)C=CC=C2C1=O
C18H13BrF3N5O3S
null
null
3-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-8-(2,2,2-trifluoroethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
null
null
null
InChI=1S/C24H26FN5O4/c1-12(2)8-19(31)29-17-7-6-15(9-18(17)34-5)21-20(14(4)28-22(21)23(26)32)16-10-27-30(11-16)24(33)13(3)25/h6-7,9-12,28H,3,8H2,1-2,4-5H3,(H2,26,32)(H,29,31)
AKHAOPTWAXBSBJ-UHFFFAOYSA-N
COC1=C(NC(=O)CC(C)C)C=CC(=C1)C1=C(NC(C)=C1C1=CN(N=C1)C(=O)C(F)=C)C(N)=O
C24H26FN5O4
null
null
4-[1-(2-fluoroprop-2-enoyl)-1H-pyrazol-4-yl]-3-[3-methoxy-4-(3-methylbutanamido)phenyl]-5-methyl-1H-pyrrole-2-carboxamide
null
null
null
InChI=1S/C15H14ClN3O5S/c1-4-18-14(20)11-12(13(16)17-18)24-25(22,23)19(15(11)21)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
AKHDMZMZIZBZTK-UHFFFAOYSA-N
CCN1N=C(Cl)C2=C(C1=O)C(=O)N(C1=CC(C)=C(C)C=C1)[S](=O)(=O)O2
C15H14ClN3O5S
null
null
8-chloro-3-(3,4-dimethylphenyl)-6-ethyl-3H,4H,5H,6H-2λ⁶-pyridazino[4,5-e][1,2,3]oxathiazine-2,2,4,5-tetrone
null
null
null
InChI=1S/C15H23NO5/c1-3-19-14(20-4-2)13(10-17)16-15(18)21-11-12-8-6-5-7-9-12/h5-9,13-14,17H,3-4,10-11H2,1-2H3,(H,16,18)
AKHGLRZKZQVHPU-UHFFFAOYSA-N
CCOC(C(CO)NC(=O)OCC1=CC=CC=C1)OCC
C15H23NO5
CCOC(C(CO)NC(=O)OCC1=CC=CC=C1)OCC
benzyl N-(1,1-diethoxy-3-hydroxypropan-2-yl)carbamate
benzyl N-(1,1-diethoxy-3-hydroxypropan-2-yl)carbamate
null
null
null
InChI=1S/C26H22F2N4O2S/c1-14-5-3-6-17(15(14)2)13-30-25(34)16-9-11-18(12-10-16)31-26-32-24(29)23(35-26)22(33)21-19(27)7-4-8-20(21)28/h3-12H,13,29H2,1-2H3,(H,30,34)(H,31,32)
AKHHOBWLNNXJOF-UHFFFAOYSA-N
CC1=CC=CC(CNC(=O)C2=CC=C(NC3=NC(N)=C(S3)C(=O)C3=C(F)C=CC=C3F)C=C2)=C1C
C26H22F2N4O2S
null
null
4-{[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino}-N-[(2,3-dimethylphenyl)methyl]benzamide
null
null
null
InChI=1S/C26H28N8O3S/c1-31(2)24-15-23(34(30-24)19-7-8-20-21(13-19)28-16-29-25(20)27)26(35)32-11-9-17-5-6-18(14-22(17)32)33-10-3-4-12-38(33,36)37/h5-8,13-16H,3-4,9-12H2,1-2H3,(H2,27,28,29)
AKHHYFOLXWROER-UHFFFAOYSA-N
CN(C)C1=NN(C(=C1)C(=O)N1CCC2=CC=C(C=C12)N1CCCC[S]1(=O)=O)C1=CC2=C(C=C1)C(N)=NC=N2
C26H28N8O3S
null
null
2-{1-[1-(4-aminoquinazolin-7-yl)-3-(dimethylamino)-1H-pyrazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-1λ⁶,2-thiazinane-1,1-dione
null
null
null
InChI=1S/C23H31N3O6/c1-4-30-18-10-9-16(12-19(18)31-5-2)21-25-14-17(23(28)29)22(27)26(21)11-7-6-8-20-24-13-15(3)32-20/h9-10,12,14-15,20,24H,4-8,11,13H2,1-3H3,(H,28,29)
AKHJLGPEGSZBJV-UHFFFAOYSA-N
CCOC1=C(OCC)C=C(C=C1)C1=NC=C(C(O)=O)C(=O)N1CCCCC1NCC(C)O1
C23H31N3O6
null
null
2-(3,4-diethoxyphenyl)-1-[4-(5-methyl-1,3-oxazolidin-2-yl)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C16H32OSi/c1-14(13-18(5,6)15(2,3)4)12-16(17)10-8-7-9-11-16/h13,17H,7-12H2,1-6H3/b14-13+
AKHRGVQMTOZEPC-BUHFOSPRSA-N
C\C(CC1(O)CCCCC1)=C/[Si](C)(C)C(C)(C)C
C16H32OSi
CC(CC1(O)CCCCC1)=C[Si](C)(C)C(C)(C)C
1-[(E)-3-[tert-butyl(dimethyl)silyl]-2-methylprop-2-enyl]cyclohexan-1-ol
1-[(2E)-3-(tert-butyldimethylsilyl)-2-methylprop-2-en-1-yl]cyclohexan-1-ol
null
null
null
InChI=1S/C14H20N2O3/c1-10(16)12(8-15)13(17)9-19-14(18)7-6-11-4-2-3-5-11/h11H,2-7,9,16H2,1H3/b12-10+
AKHWRUKHYBCMRX-ZRDIBKRKSA-N
C/C(=C(/C#N)\C(=O)COC(=O)CCC1CCCC1)/N
C14H20N2O3
CC(=C(C#N)C(=O)COC(=O)CCC1CCCC1)N
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-cyclopentylpropanoate
(3E)-3-(1-aminoethylidene)-3-cyano-2-oxopropyl 3-cyclopentylpropanoate
{"alternativeParents":["CHEMONTID:0003420","CHEMONTID:0003674","CHEMONTID:0003890","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0000470","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C16H14N4.2ClH/c17-19-15-7-5-11-1-2-12-6-8-16(20-18)10-14(12)4-3-13(11)9-15;;/h5-10H,1-4H2;2*1H/q+2;;/p-2
AKHXNILUDJYZME-UHFFFAOYSA-L
[Cl-].[Cl-].N#[N+]C1=CC=C2CCC3=CC=C(C=C3CCC2=C1)[N+]#N
C16H14Cl2N4
[Cl-].[Cl-].N#[N+]C1=CC=C2CCC3=CC=C(C=C3CCC2=C1)[N+]#N
null
tricyclo[10.4.0.0⁴,⁹]hexadeca-1(16),4,6,8,12,14-hexaene-6,15-bis(diazonium) dichloride
null
null
null
InChI=1S/C15H11FOS/c16-13-8-6-11(7-9-13)14(17)10-15(18)12-4-2-1-3-5-12/h1-9H,10H2
AKHYKIQSGXUJSG-UHFFFAOYSA-N
FC1=CC=C(C=C1)C(=O)CC(=S)C1=CC=CC=C1
C15H11FOS
FC1=CC=C(C=C1)C(=O)CC(=S)C1=CC=CC=C1
null
1-(4-fluorophenyl)-3-phenyl-3-sulfanylidenepropan-1-one
null
null
null
InChI=1S/C30H37F3N2O5S2/c1-9-20-11-13-21(14-12-20)23(36)34(25(26(41)42-10-2)40-27(38)29(8,39)30(31,32)33)35(28(5,6)7)24(37)22-16-18(3)15-19(4)17-22/h11-17,25,39H,9-10H2,1-8H3
AKIAVBGBFLEXFH-UHFFFAOYSA-N
CCSC(=S)C(OC(=O)C(C)(O)C(F)(F)F)N(N(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C)C(=O)C1=CC=C(CC)C=C1
C30H37F3N2O5S2
null
null
1-[N-tert-butyl-1-(3,5-dimethylphenyl)-N'-(4-ethylbenzoyl)formohydrazido]-2-(ethylsulfanyl)-2-sulfanylideneethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
null
null
null
InChI=1S/2C27H26OP2.2CH3.Pt/c2*28-30(26-18-9-3-10-19-26,27-20-11-4-12-21-27)23-13-22-29(24-14-5-1-6-15-24)25-16-7-2-8-17-25;;;/h2*1-12,14-21H,13,22-23H2;2*1H3;/q;;2*-1;+2
AKIDABLKLUHWEM-UHFFFAOYSA-N
[CH3-][Pt++]([CH3-])([P](CCC[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](CCC[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C56H58O2P4Pt
null
null
null
null
null
null
InChI=1S/C13H10NO2.2C9H21P.Ni.H/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-7(2)10(8(3)4)9(5)6;;/h1-10H;2*7-9H,1-6H3;;/q-1;;;+1;
AKIDZICVCKJXOB-UHFFFAOYSA-N
[H-][Ni++]([N-](C(=O)OC1=CC=CC=C1)C1=CC=CC=C1)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C |c:8,10,15,17,t:6,13,(8.77,4.06,;8,5.39,;6.67,4.62,;5.33,5.39,;5.33,6.93,;4,4.62,;2.67,5.39,;2.67,6.93,;1.33,7.7,;,6.93,;,5.39,;1.33,4.62,;6.67,3.08,;5.33,2.31,;5.33,.77,;6.67,,;8,.77,;8,2.31,;12,7.7,;13.34,8.47,;13.34,10.01,;1...
C31H53NNiO2P2
[H-][Ni++]([N-](C(=O)OC1=CC=CC=C1)C1=CC=CC=C1)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C
null
null
null
null
null
InChI=1S/C52H71N11O11S/c1-28(2)22-40(60-47(68)41(27-64)61-49(70)42-16-10-19-62(42)50(71)35(53)18-21-75-5)51(72)63-20-11-17-43(63)48(69)59-39(24-32-26-55-37-15-9-7-13-34(32)37)45(66)56-29(3)44(65)58-38(46(67)57-30(4)52(73)74)23-31-25-54-36-14-8-6-12-33(31)36/h6-9,12-15,25-26,28-30,35,38-43,54-55,64H,10-11,16-24,27,53H2,...
AKIFUQIWQKNYLS-PBTNWFNQSA-N
CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(O)=O
C52H71N11O11S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]propanamido]-3-(1H-indol-3-yl)propanamido]propanoic acid
null
null
null
InChI=1S/C19H10O4/c20-17-13-3-1-2-4-14(13)18(21)16-12-7-6-11(19(22)23)9-10(12)5-8-15(16)17/h1-9H,(H,22,23)
AKIILWOQRVFWOY-UHFFFAOYSA-N
OC(=O)C1=CC=C2C(C=CC3=C2C(=O)C2=CC=CC=C2C3=O)=C1
C19H10O4
null
null
7,12-dioxo-7,12-dihydrotetraphene-3-carboxylic acid
null
null
null
InChI=1S/C20H24N2O3S2/c1-13-8-15(9-13)22-18-5-4-14(10-17(18)20(2,3)11-19(22)23)21-27(24,25)16-6-7-26-12-16/h4-7,10,12-13,15,21H,8-9,11H2,1-3H3
AKIKQNMXJDVOFZ-UHFFFAOYSA-N
CC1CC(C1)N1C(=O)CC(C)(C)C2=CC(N[S](=O)(=O)C3=CSC=C3)=CC=C12
C20H24N2O3S2
null
null
N-[4,4-dimethyl-1-(3-methylcyclobutyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]thiophene-3-sulfonamide
null
null
null
InChI=1S/C14H14O4/c1-3-18-13(16)14(12(15)17-2)9-11(14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
AKINWKWPSCIFIX-UHFFFAOYSA-N
CCOC(=O)C1(C=C1C1=CC=CC=C1)C(=O)OC
C14H14O4
CCOC(=O)C1(C=C1C1=CC=CC=C1)C(=O)OC
null
1-ethyl 1-methyl 2-phenylcycloprop-2-ene-1,1-dicarboxylate
null
null
null
InChI=1S/C27H29F2NO/c1-3-23-25(21-14-15-21)26(31-18-20-10-6-4-7-11-20)19(2)24(30-23)16-17-27(28,29)22-12-8-5-9-13-22/h4-13,21H,3,14-18H2,1-2H3
AKISARFTYVMMJV-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OCC2=CC=CC=C2)=C(C)C(CCC(F)(F)C2=CC=CC=C2)=N1
C27H29F2NO
null
null
4-(benzyloxy)-3-cyclopropyl-6-(3,3-difluoro-3-phenylpropyl)-2-ethyl-5-methylpyridine
null
null
null
InChI=1S/C18H26ClN7O/c19-16-7-5-14(6-8-16)12-15-4-3-11-26(13-15)10-2-1-9-20-18(27)21-17-22-24-25-23-17/h5-8,15H,1-4,9-13H2,(H3,20,21,22,23,24,25,27)
AKIVBVTUWSGUBI-UHFFFAOYSA-N
ClC1=CC=C(CC2CCCN(CCCCNC(=O)NC3=NN=NN3)C2)C=C1
C18H26ClN7O
null
null
1-(4-{3-[(4-chlorophenyl)methyl]piperidin-1-yl}butyl)-3-(1H-1,2,3,4-tetrazol-5-yl)urea
null
null
null
InChI=1S/C26H35NO4S2/c1-7-22-25(32-17(4)5)23(26(28)29)24(20-12-10-19(11-13-20)16(2)3)27(22)33(30,31)21-14-8-18(6)9-15-21/h8-17,22-25H,7H2,1-6H3,(H,28,29)/t22-,23+,24+,25-/m1/s1
AKJBSJHFDBBCMN-PMCZGCGJSA-N
CC[C@@H]1[C@@H](SC(C)C)[C@H]([C@@H](N1[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)C(C)C)C(O)=O
C26H35NO4S2
CCC1C(SC(C)C)C(C(N1S(=O)(=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)C(C)C)C(O)=O
null
(2R,3R,4S,5R)-5-ethyl-1-(4-methylbenzenesulfonyl)-2-[4-(propan-2-yl)phenyl]-4-(propan-2-ylsulfanyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C25H42O4/c1-3-4-5-6-7-8-16-22(26)17-11-9-14-21-15-10-12-18-23(21)24(27)19-13-20-25(28)29-2/h9-12,14,17,21-24,26-27H,3-8,13,15-16,18-20H2,1-2H3
AKJJWQNBEKSLAV-UHFFFAOYSA-N
CCCCCCCCC(O)C=CC=CC1CC=CCC1C(O)CCCC(=O)OC
C25H42O4
CCCCCCCCC(C=CC=CC1CC=CCC1C(CCCC(=O)OC)O)O
methyl 5-hydroxy-5-[6-(5-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate
methyl 5-hydroxy-5-[6-(5-hydroxytrideca-1,3-dien-1-yl)cyclohex-3-en-1-yl]pentanoate
{"alternativeparents":["CHEMONTID:0003417","CHEMONTID:0003416","CHEMONTID:0001661","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0001334","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomono...
{"us":1}
null
InChI=1S/C27H34N2O5/c1-7-11-19-12-10-13-20-15-14-18(6)21(22(19)20)23-24(34-27(31)33-17(4)5)25(32-9-3)28-29(16-8-2)26(23)30/h10,12-15,17H,7-9,11,16H2,1-6H3
AKJKRSFMEGIIEG-UHFFFAOYSA-N
CCCN1N=C(OCC)C(OC(=O)OC(C)C)=C(C1=O)C1=C(C)C=CC2=C1C(CCC)=CC=C2
C27H34N2O5
null
null
3-ethoxy-5-(2-methyl-8-propylnaphthalen-1-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C14H19N5O/c1-8-5-9(2)18-14(17-8)19-13(15)16-7-12-6-10(3)20-11(12)4/h5-6H,7H2,1-4H3,(H3,15,16,17,18,19)
AKJMKSJFMUDKQN-UHFFFAOYSA-N
CC1=CC(CNC(=N)NC2=NC(C)=CC(C)=N2)=C(C)O1
C14H19N5O
null
null
N'-[(2,5-dimethylfuran-3-yl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)guanidine
null
null
null
InChI=1S/C33H38N8O3S2/c1-20(2)41(21(3)4)19-25-9-6-7-12-27(25)22-13-15-26(16-14-22)36-32(42)30-29(37-28(45-30)18-35-46(5,43)44)23-10-8-11-24(17-23)31-38-33(34)40-39-31/h6-17,20-21,35H,18-19H2,1-5H3,(H,36,42)(H3,34,38,39,40)
AKJMWUXAFKGWLO-UHFFFAOYSA-N
CC(C)N(CC1=C(C=CC=C1)C1=CC=C(NC(=O)C2=C(N=C(CN[S](C)(=O)=O)S2)C2=CC(=CC=C2)C2=NN=C(N)N2)C=C1)C(C)C
C33H38N8O3S2
null
null
4-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-(2'-{[bis(propan-2-yl)amino]methyl}-[1,1'-biphenyl]-4-yl)-2-(methanesulfonamidomethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C33H30F3N5O4/c1-3-19-21(35)6-5-16-11-18(42)12-20(24(16)19)27-26(36)28-25-30(40(2)29-22(43)7-8-23(29)45-31(25)37-27)39-32(38-28)44-15-33-9-4-10-41(33)14-17(34)13-33/h1,5-6,11-12,17,22-23,29,42-43H,4,7-10,13-15H2,2H3/t17-,22+,23-,29+,33+/m1/s1
AKJNKMSVKFRUSN-AXKLKUBBSA-N
[H][C@@]12CC[C@H](O)[C@]1([H])N(C)C1=C3C(O2)=NC(=C(F)C3=NC(OC[C@@]23CCCN2C[C@H](F)C3)=N1)C1=CC(O)=CC2=C1C(C#C)=C(F)C=C2
C33H30F3N5O4
null
null
(3R,6S,7S)-11-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-15-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-8-methyl-2-oxa-8,10,12,16-tetraazatetracyclo[7.7.1.0³,⁷.0¹³,¹⁷]heptadeca-1(16),9(17),10,12,14-pentaen-6-ol
null
null
null
InChI=1S/C23H17Cl2N7O3/c1-11-29-16-7-13(22(33)28-10-12-4-5-12)19(14(9-26)20(16)35-11)30-23(34)17-8-18(25)31-32(17)21-15(24)3-2-6-27-21/h2-3,6-8,12H,4-5,10H2,1H3,(H,28,33)(H,30,34)
AKJWUDZNOWPQTE-UHFFFAOYSA-N
CC1=NC2=CC(C(=O)NCC3CC3)=C(NC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=CC=N3)C(C#N)=C2O1
C23H17Cl2N7O3
null
null
6-[3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-7-cyano-N-(cyclopropylmethyl)-2-methyl-1,3-benzoxazole-5-carboxamide
null
null
null
InChI=1S/C25H22Br2N2O6/c1-5-34-20(30)17-12-23(2,25(33)16-11-14(27)7-9-19(16)29(4)22(25)32)35-24(17)15-10-13(26)6-8-18(15)28(3)21(24)31/h6-12,33H,5H2,1-4H3/t23-,24-,25+/m0/s1
AKKDUQHFZZSYFM-SCEWXRQJSA-N
CCOC(=O)C1=C[C@](C)(O[C@]11C(=O)N(C)C2=CC=C(Br)C=C12)[C@]1(O)C(=O)N(C)C2=CC=C(Br)C=C12
C25H22Br2N2O6
CCOC(=O)C1=CC(C)(OC11C(=O)N(C)C2=CC=C(Br)C=C12)C1(O)C(=O)N(C)C2=CC=C(Br)C=C12
null
ethyl (2S,5S)-5'-bromo-5-[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-1',5-dimethyl-2'-oxo-1',2'-dihydro-5H-spiro[furan-2,3'-indole]-3-carboxylate
null
null
null
InChI=1S/C41H37N2O10P/c1-2-23-49-40(44)37(42-41(45)50-28-36-34-19-11-9-17-32(34)33-18-10-12-20-35(33)36)24-31-21-22-39(38(25-31)43(46)47)53-54(48,51-26-29-13-5-3-6-14-29)52-27-30-15-7-4-8-16-30/h2-22,25,36-37H,1,23-24,26-28H2,(H,42,45)/t37-/m0/s1
AKKFTPROAWXNOW-QNGWXLTQSA-N
C=CCOC(=O)[C@H](CC1=CC(=C(O[P](=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)C=C1)[N](=O)=O)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
C41H37N2O10P
null
null
prop-2-en-1-yl (2S)-3-(4-{[bis(benzyloxy)phosphoryl]oxy}-3-nitrophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoate
null
null
null
InChI=1S/C28H37F2NO2S2/c1-6-9-10-24(15-20(4)5)35-28(31-27-16-21(29)11-12-26(27)30)13-14-34-25-18-22(32-7-2)17-23(19-25)33-8-3/h11-14,16-20,24H,6-10,15H2,1-5H3/b14-13+,31-28?
AKKGSDJQJLWJNZ-DRAAWKGFSA-N
CCCCC(CC(C)C)SC(\C=C\SC1=CC(OCC)=CC(OCC)=C1)=NC1=C(F)C=CC(F)=C1
C28H37F2NO2S2
null
null
(2E)-3-[(3,5-diethoxyphenyl)sulfanyl]-N-(2,5-difluorophenyl)-1-[(2-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C11H12F3NO2S/c1-2-9-7-17-18(16)15(9)10-5-3-8(4-6-10)11(12,13)14/h3-6,9H,2,7H2,1H3/t9-,18?/m1/s1
AKKIGRMWDLLSMB-XSOCLTCRSA-N
CC[C@@H]1CO[S](=O)N1C1=CC=C(C=C1)C(F)(F)F
C11H12F3NO2S
CCC1COS(=O)N1C2=CC=C(C=C2)C(F)(F)F
(4R)-4-ethyl-3-[4-(trifluoromethyl)phenyl]oxathiazolidine 2-oxide
(4R)-4-ethyl-3-[4-(trifluoromethyl)phenyl]-1,2λ⁴,3-oxathiazolidin-2-one
{"alternativeParents":["CHEMONTID:0002578","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":1,"us":3,"wo":1}
null
InChI=1S/C33H41ClN6O4/c1-9-40-22(3)24(19-35-40)20-39(8)31(41)29-26-18-25(34)12-13-27(26)36-30(37-29)23-11-14-28(21(2)17-23)43-16-10-15-38(7)32(42)44-33(4,5)6/h11-14,17-19H,9-10,15-16,20H2,1-8H3
AKKKTZBFOSZEJW-UHFFFAOYSA-N
CCN1C(=C(C=N1)CN(C)C(=O)C2=NC(=NC3=C2C=C(C=C3)Cl)C4=CC(=C(C=C4)OCCCN(C)C(=O)OC(C)(C)C)C)C
C33H41ClN6O4
CCN1C(=C(C=N1)CN(C)C(=O)C2=NC(=NC3=C2C=C(C=C3)Cl)C4=CC(=C(C=C4)OCCCN(C)C(=O)OC(C)(C)C)C)C
tert-butyl N-[3-[4-[6-chloro-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]quinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate
tert-butyl N-{3-[4-(6-chloro-4-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamoyl}quinazolin-2-yl)-2-methylphenoxy]propyl}-N-methylcarbamate
null
null
null
InChI=1S/C26H20F6N2O6/c1-38-18-10-14-8-9-33(24(35)19-12-16(25(27,28)29)6-7-20(19)34(36)37)23(22(14)21(13-18)39-2)15-4-3-5-17(11-15)40-26(30,31)32/h3-7,10-13,23H,8-9H2,1-2H3
AKKMEGLRFGPYNB-UHFFFAOYSA-N
COC1=CC(OC)=C2C(N(CCC2=C1)C(=O)C1=C(C=CC(=C1)C(F)(F)F)[N](=O)=O)C1=CC(OC(F)(F)F)=CC=C1
C26H20F6N2O6
COC1=CC(OC)=C2C(N(CCC2=C1)C(=O)C1=C(C=CC(=C1)C(F)(F)F)N(=O)=O)C1=CC(OC(F)(F)F)=CC=C1
[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-nitro-5-(trifluoromethyl)phenyl]methanone
6,8-dimethoxy-2-[2-nitro-5-(trifluoromethyl)benzoyl]-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
null
null
null
InChI=1S/C14H14Cl2N2O4S/c1-3-21-11-8(5-6-9(15)12(11)23(20)4-2)14(19)17-13-10(16)7-22-18-13/h5-7H,3-4H2,1-2H3,(H,17,18,19)
AKKMLFGUUQMKJJ-UHFFFAOYSA-N
CCOC1=C(C=CC(Cl)=C1[S](=O)CC)C(=O)NC1=NOC=C1Cl
C14H14Cl2N2O4S
null
null
4-chloro-N-(4-chloro-1,2-oxazol-3-yl)-3-(ethanesulfinyl)-2-ethoxybenzamide
null
null
null
InChI=1S/C13H22N3O.BrH/c1-10(2)11-9-15-8-7-13(3,4)14(5)12(15)16(11)17-6;/h7-8,11H,1,9H2,2-6H3;1H/q+1;/p-1
AKKOMURRQORJPV-UHFFFAOYSA-M
[Br-].CO[N+]1=C2N(CC1C(C)=C)C=CC(C)(C)N2C
C13H22BrN3O
null
null
1-methoxy-7,7,8-trimethyl-2-(prop-1-en-2-yl)-2H,3H,7H,8H-imidazo[1,2-a]pyrimidin-1-ium bromide
null
null
null
InChI=1S/C21H30N6O5S3/c1-12(2)17(16-10-13(3)14(4)32-16)23-20-19(24-34(29)25-20)22-15-11-33-21(18(15)28)35(30,31)27-8-6-26(5)7-9-27/h10-12,17,28H,6-9H2,1-5H3,(H,22,24)(H,23,25)/t17-,34?/m1/s1
AKKPCBHUNSHSFY-DZKOEQQVSA-N
CC1=C(OC(=C1)[C@@H](C(C)C)N=C2C(=N[S+](N2)[O-])NC3=CSC(=C3O)S(=O)(=O)N4CCN(CC4)C)C
C21H30N6O5S3
CC1=C(OC(=C1)C(C(C)C)N=C2C(=N[S+](N2)[O-])NC3=CSC(=C3O)S(=O)(=O)N4CCN(CC4)C)C
4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol
3-{[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino}-4-({4-hydroxy-5-[(4-methylpiperazin-1-yl)sulfonyl]thiophen-3-yl}amino)-1λ⁴,2,5-thiadiazol-1-one
{"intermediateNodes":["CHEMONTID:0002451"],"alternativeParents":["CHEMONTID:0003358","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0000097","CHEMONTID:0000093","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003...
{"ep":2,"us":4}
null
InChI=1S/C18H19FN2O/c1-11(2)21-18-15(6-5-7-16(18)19)17(20-21)14-9-8-13(22-4)10-12(14)3/h5-11H,1-4H3
AKKQKTNFLWMOCN-UHFFFAOYSA-N
COC1=CC(C)=C(C=C1)C1=NN(C(C)C)C2=C(F)C=CC=C12
C18H19FN2O
CC1=C(C=CC(=C1)OC)C2=NN(C3=C2C=CC=C3F)C(C)C
7-fluoro-3-(4-methoxy-2-methylphenyl)-1-propan-2-ylindazole
7-fluoro-3-(4-methoxy-2-methylphenyl)-1-(propan-2-yl)-1H-indazole
null
{"ca":1,"ep":2,"jp":2,"tw":1,"us":2,"wo":1}
null
InChI=1S/C25H28F5NS2/c1-4-10-17(5-2)22(6-3)33-23(15-16-32-24-19(26)12-9-13-20(24)27)31-21-14-8-7-11-18(21)25(28,29)30/h7-9,11-17,22H,4-6,10H2,1-3H3/b16-15+,31-23?
AKKVZBJKPNTDLX-RGAWMJJGSA-N
CCCC(CC)C(CC)SC(\C=C\SC1=C(F)C=CC=C1F)=NC1=C(C=CC=C1)C(F)(F)F
C25H28F5NS2
null
null
(2E)-3-[(2,6-difluorophenyl)sulfanyl]-1-[(4-ethylheptan-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C13H19FO/c1-13(2)6-9(14)12(15)10-7-4-3-5-8(7)11(10)13/h7-11H,3-6H2,1-2H3
AKLABAXYLCSRHK-UHFFFAOYSA-N
CC1(C)CC(F)C(=O)C2C3CCCC3C12
C13H19FO
null
null
9-fluoro-11,11-dimethyltricyclo[5.4.0.0²,⁶]undecan-8-one
null
null
null
InChI=1S/C23H25Cl2NOS/c1-7-15-10-12(2)17(16-8-9-19(24)26-13(16)3)11-18(15)20-21(27)14(4)28-23(5,6)22(20)25/h8-11,14H,7H2,1-6H3
AKLAIPVHPLGVES-UHFFFAOYSA-N
CCC1=C(C=C(C(C)=C1)C1=C(C)N=C(Cl)C=C1)C1=C(Cl)C(C)(C)SC(C)C1=O
C23H25Cl2NOS
null
null
5-chloro-4-[5-(6-chloro-2-methylpyridin-3-yl)-2-ethyl-4-methylphenyl]-2,6,6-trimethyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C22H25ClN4O5/c1-5-24-15(28)11-27-20(29)16-17(23)18(21(30)32-4)25-19(16)26(22(27)31)10-13(3)14-9-7-6-8-12(14)2/h6-9,13,25H,5,10-11H2,1-4H3,(H,24,28)
AKLBMWCOICXNPI-UHFFFAOYSA-N
CCNC(=O)CN1C(=O)N(CC(C)C2=C(C)C=CC=C2)C2=C(C(Cl)=C(N2)C(=O)OC)C1=O
C22H25ClN4O5
null
null
methyl 5-chloro-3-[(ethylcarbamoyl)methyl]-1-[2-(2-methylphenyl)propyl]-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C50H35N5O.Pt/c1-32-21-23-37-38-13-12-26-52-49(38)54(44(37)27-32)36-29-34(28-35(31-36)53-42-16-6-8-18-46(42)56-47-19-9-7-17-43(47)53)33-22-24-40-45(30-33)55(48-20-10-11-25-51-48)41-15-5-4-14-39(41)50(40,2)3;/h4-28,31H,1-3H3;/q-2;+2
AKLIEFQNZTVEQP-UHFFFAOYSA-N
CC1=CC=C2C(=C1)N1C3=C2C=CC=[N]3[Pt++]23[C-]4=C(C=C(C=C14)N1C4=CC=CC=C4OC4=CC=CC=C14)C1=[C-]2C2=C(C=C1)C(C)(C)C1=CC=CC=C1N2C1=CC=CC=[N]31
C50H35N5OPt
null
null
null
null
null
null
InChI=1S/C15H16Cl2N2S/c1-4-6-10(9(2)3)12-13(11-7-5-8-20-11)15(17)19-18-14(12)16/h5,7-8H,4,6H2,1-3H3
AKLJBHWDJPJFDH-UHFFFAOYSA-N
CCCC(=C(C)C)C1=C(Cl)N=NC(Cl)=C1C1=CC=CS1
C15H16Cl2N2S
null
null
3,6-dichloro-4-(2-methylhex-2-en-3-yl)-5-(thiophen-2-yl)pyridazine
null
null
null
InChI=1S/C21H33B2ClO4/c1-15-12-10-11-13-16(15)14-21(24,22-25-17(2,3)18(4,5)26-22)23-27-19(6,7)20(8,9)28-23/h10-13H,14H2,1-9H3
AKLLEELKGVYBEL-UHFFFAOYSA-N
CC1=C(CC(Cl)(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)C=CC=C1
C21H33B2ClO4
CC1=C(CC(Cl)(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)C=CC=C1
null
2-[1-chloro-2-(2-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C19H14F4N2O/c1-12-9-24-18(25-10-12)14-4-2-13(3-5-14)15-6-7-17(16(20)8-15)26-11-19(21,22)23/h2-10H,11H2,1H3
AKLLMNHSPOEFEP-UHFFFAOYSA-N
CC1=CN=C(N=C1)C1=CC=C(C=C1)C1=CC(F)=C(OCC(F)(F)F)C=C1
C19H14F4N2O
null
null
2-[3'-fluoro-4'-(2,2,2-trifluoroethoxy)-[1,1'-biphenyl]-4-yl]-5-methylpyrimidine
null
null
null
InChI=1S/C45H28N4O2/c1-5-15-29(16-6-1)30-25-27-32(28-26-30)43-48-41-39(50-43)40-42(45(41,33-19-9-3-10-20-33)34-21-11-4-12-22-34)49-44(51-40)38-37(31-17-7-2-8-18-31)46-35-23-13-14-24-36(35)47-38/h1-28H
AKLRGJFOMAAHSU-UHFFFAOYSA-N
O1C(=NC2=C1C1=C(N=C(O1)C1=NC3=C(C=CC=C3)N=C1C1=CC=CC=C1)C2(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C45H28N4O2
null
null
4-{[1,1'-biphenyl]-4-yl}-7,7-diphenyl-10-(3-phenylquinoxalin-2-yl)-3,11-dioxa-5,9-diazatricyclo[6.3.0.0²,⁶]undeca-1(8),2(6),4,9-tetraene
null
null
null
InChI=1S/C13H13F2N3O2/c14-13(15)1-4-17(5-2-13)10-7-9(12(19)20)8-18-6-3-16-11(10)18/h3,6-8H,1-2,4-5H2,(H,19,20)
AKLRSTLJNAZFGE-UHFFFAOYSA-N
C1CN(CCC1(F)F)C2=CC(=CN3C2=NC=C3)C(=O)O
C13H13F2N3O2
C1CN(CCC1(F)F)C2=CC(=CN3C2=NC=C3)C(=O)O
8-(4,4-difluoropiperidin-1-yl)imidazo[1,2-a]pyridine-6-carboxylic acid
8-(4,4-difluoropiperidin-1-yl)imidazo[1,2-a]pyridine-6-carboxylic acid
null
null
null
InChI=1S/C10H20NO.HI/c1-8-5-9(6-10(8)12)7-11(2,3)4;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1
AKLSSUIJBXEDMB-UHFFFAOYSA-M
[I-].CC1CC(C[N+](C)(C)C)CC1=O
C10H20INO
null
null
trimethyl[(3-methyl-4-oxocyclopentyl)methyl]azanium iodide
null
null
null
InChI=1S/C31H31N7O2/c1-40-31(39)22-11-9-20(10-12-22)18-34-27-16-13-23(19-35-27)38-29(24-8-5-17-33-28(24)32)37-26-15-14-25(36-30(26)38)21-6-3-2-4-7-21/h2-8,13-17,19-20,22H,9-12,18H2,1H3,(H2,32,33)(H,34,35)/t20-,22-
AKLWQJOXGUBHAJ-AQYVVDRMSA-N
COC(=O)[C@H]1CC[C@H](CNC2=NC=C(C=C2)N2C(=NC3=CC=C(N=C23)C2=CC=CC=C2)C2=C(N)N=CC=C2)CC1
C31H31N7O2
COC(=O)C1CCC(CNC2=NC=C(C=C2)N2C(=NC3=CC=C(N=C23)C2=CC=CC=C2)C2=C(N)N=CC=C2)CC1
null
methyl (1r,4r)-4-[({5-[2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]pyridin-2-yl}amino)methyl]cyclohexane-1-carboxylate
null
null
null
InChI=1S/C23H27FN6O4/c1-23(2,3)34-22(33)26-10-4-5-11-30-17-8-6-14(19(25)31)12-16(17)28-21(30)29-20(32)15-7-9-18(24)27-13-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,25,31)(H,26,33)(H,28,29,32)
AKLYALBMSYRMPL-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCCCN1C2=C(C=C(C=C2)C(=O)N)N=C1NC(=O)C3=CN=C(C=C3)F
C23H27FN6O4
CC(C)(C)OC(=O)NCCCCN1C2=C(C=C(C=C2)C(=O)N)N=C1NC(=O)C3=CN=C(C=C3)F
tert-butyl N-[4-[5-carbamoyl-2-[(6-fluoropyridine-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate
tert-butyl N-{4-[5-carbamoyl-2-(6-fluoropyridine-3-amido)-1H-1,3-benzodiazol-1-yl]butyl}carbamate
null
null
null
InChI=1S/C27H21N5O/c1-17-6-8-18(9-7-17)21-14-25(32-27(33)22(21)15-28)19-10-12-20(13-11-19)29-16-26-30-23-4-2-3-5-24(23)31-26/h2-14,29H,16H2,1H3,(H,30,31)(H,32,33)
AKLYUMVZSRMBPA-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=C(C#N)C(=O)NC(=C1)C1=CC=C(NCC2=NC3=CC=CC=C3N2)C=C1
C27H21N5O
CC1=CC=C(C=C1)C1=C(C#N)C(=O)NC(=C1)C1=CC=C(NCC2=NC3=CC=CC=C3N2)C=C1
null
6-(4-{[(1H-1,3-benzodiazol-2-yl)methyl]amino}phenyl)-4-(4-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
null
null
null
InChI=1S/C28H38FNOS2/c1-19(2)9-12-22(5)33-27(15-16-32-26-17-20(3)10-11-21(26)4)30-23-13-14-25(24(29)18-23)31-28(6,7)8/h10-11,13-19,22H,9,12H2,1-8H3/b16-15+,30-27?
AKLZZTLSKSQMIW-CNDLKILGSA-N
CC(C)CCC(C)SC(\C=C\SC1=C(C)C=CC(C)=C1)=NC1=CC(F)=C(OC(C)(C)C)C=C1
C28H38FNOS2
null
null
(2E)-N-[4-(tert-butoxy)-3-fluorophenyl]-3-[(2,5-dimethylphenyl)sulfanyl]-1-[(5-methylhexan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C25H20Br2IN5O3/c1-3-12-36-29-24(16-6-4-7-18(26)13-16)17-10-11-23(20(27)14-17)35-15-19-21(28)8-5-9-22(19)33-25(34)32(2)30-31-33/h3-11,13-14H,1,12,15H2,2H3
AKMACLHDGWNSOX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C(=NOCC=C)C2=CC(Br)=CC=C2)C(I)=CC=C1
C25H20Br2IN5O3
null
null
1-[2-({2-bromo-4-[(3-bromophenyl)[(prop-2-en-1-yloxy)imino]methyl]phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H23ClN6O/c21-18-17-19(23-13-22-18)27(14-24-17)10-4-9-26-11-7-16(8-12-26)25-20(28)15-5-2-1-3-6-15/h1-3,5-6,13-14,16H,4,7-12H2,(H,25,28)
AKMFQRMLEFFSTH-UHFFFAOYSA-N
C1CN(CCC1NC(=O)C2=CC=CC=C2)CCCN3C=NC4=C3N=CN=C4Cl
C20H23ClN6O
C1CN(CCC1NC(=O)C2=CC=CC=C2)CCCN3C=NC4=C3N=CN=C4Cl
N-[1-[3-(6-chloropurin-9-yl)propyl]piperidin-4-yl]benzamide
N-{1-[3-(6-chloro-9H-purin-9-yl)propyl]piperidin-4-yl}benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001893","CHEMONTID:0000195","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"us":1}
null
InChI=1S/C25H20F3NO2S/c26-25(27,28)13-12-24(31)29(16-20-14-18-8-4-5-9-23(18)32-20)19-10-11-21(22(30)15-19)17-6-2-1-3-7-17/h1-11,14-15,30H,12-13,16H2
AKMHHMZXQAFTGP-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(C=C(C=C2)N(CC3=CC4=CC=CC=C4S3)C(=O)CCC(F)(F)F)O
C25H20F3NO2S
C1=CC=C(C=C1)C2=C(C=C(C=C2)N(CC3=CC4=CC=CC=C4S3)C(=O)CCC(F)(F)F)O
N-(1-benzothiophen-2-ylmethyl)-4,4,4-trifluoro-N-(3-hydroxy-4-phenylphenyl)butanamide
N-[(1-benzothiophen-2-yl)methyl]-4,4,4-trifluoro-N-{2-hydroxy-[1,1'-biphenyl]-4-yl}butanamide
null
null
null
InChI=1S/C16H15BrO4S/c17-12-1-5-14(6-2-12)20-9-10-21-16(19)11-22-15-7-3-13(18)4-8-15/h1-8,18H,9-11H2
AKMHQWFHXOKEPJ-UHFFFAOYSA-N
OC1=CC=C(SCC(=O)OCCOC2=CC=C(Br)C=C2)C=C1
C16H15BrO4S
null
null
2-(4-bromophenoxy)ethyl 2-[(4-hydroxyphenyl)sulfanyl]acetate
null
null
null
InChI=1S/C43H47N9O8S/c1-22-29(37-30(45-22)13-10-14-34(37)60-6)18-32-39(56)44-19-35(53)46-23(2)38(55)48-25(4)43(59)52(5)20-36(54)47-24(3)42-51-33(21-61-42)41(58)49-31(40(57)50-32)17-27-16-15-26-11-8-7-9-12-28(26)27/h7-16,21,23-24,31-32,45H,4,17-20H2,1-3,5-6H3,(H,44,56)(H,46,53)(H,47,54)(H,48,55)(H,49,58)(H,50,57)/t23-,2...
AKMIWGDFOBJEOQ-DDADIKCBSA-N
COC1=C2C(NC(C)=C2C[C@@H]2NC(=O)[C@H](CC3=CC=C4C=CC=CC=C34)NC(=O)C3=CSC(=N3)[C@@H](C)NC(=O)CN(C)C(=O)C(=C)NC(=O)[C@@H](C)NC(=O)CNC2=O)=CC=C1
C43H47N9O8S
null
null
(4S,7S,13R,22R)-4-[(azulen-1-yl)methyl]-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
null
null
null
InChI=1S/C22H28N4O3S/c1-12-8-14(3)26(11-12)18-10-19(28-6)17(25-22(18)29-7)9-13(2)23-21(27)20-15(4)24-16(5)30-20/h8,10-11,13H,9H2,1-7H3,(H,23,27)
AKMLSVKONMREPX-UHFFFAOYSA-N
COC1=CC(N2C=C(C)C=C2C)=C(OC)N=C1CC(C)NC(=O)C1=C(C)N=C(C)S1
C22H28N4O3S
null
null
N-{1-[5-(2,4-dimethyl-1H-pyrrol-1-yl)-3,6-dimethoxypyridin-2-yl]propan-2-yl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C20H16F3NO3S/c1-28(25,26)11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(27-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20H,8,24H2,1H3/t18-,20+/m1/s1
AKMNKWZCGAOVKC-HOFUVJEBSA-N
C[S](=O)(=O)C1=CC2=CC=C3O[C@H]([C@H](N)CC3=C2C=C1)C1=C(F)C=C(F)C(F)=C1
C20H16F3NO3S
CS(=O)(=O)C1=CC2=CC=C3OC(C(N)CC3=C2C=C1)C1=C(F)C=C(F)C(F)=C1
null
(2R,3S)-8-methanesulfonyl-3-(2,4,5-trifluorophenyl)-1H,2H,3H-naphtho[2,1-b]pyran-2-amine
null
null
null
InChI=1S/C18H13BrClFN6O2S/c1-9-5-22-6-12(20)15(9)14-8-30-17(23-14)29-7-10-11(19)3-4-13(21)16(10)27-18(28)26(2)24-25-27/h3-6,8H,7H2,1-2H3
AKMXCAJRBYHBGE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(Cl)C=NC=C2C)C(Br)=CC=C1F
C18H13BrClFN6O2S
null
null
1-[3-bromo-2-({[4-(3-chloro-5-methylpyridin-4-yl)-1,3-thiazol-2-yl]oxy}methyl)-6-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H20ClN/c31-25-18-16-22(17-19-25)21-12-14-23(15-13-21)24-6-5-7-26(20-24)32-29-10-3-1-8-27(29)28-9-2-4-11-30(28)32/h1-20H
AKMYLHSLFVXQNW-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=CC(=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)Cl
C30H20ClN
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=CC(=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)Cl
9-[3-[4-(4-chlorophenyl)phenyl]phenyl]carbazole
9-[4'-(4-chlorophenyl)-[1,1'-biphenyl]-3-yl]-9H-carbazole
null
null
null
InChI=1S/C24H17F9N4O2S2/c1-3-40-20-19(16(11-41-20)24(31,32)33)12-7-8-18(15(9-12)23(28,29)30)39-10-13-14(22(25,26)27)5-4-6-17(13)37-21(38)36(2)34-35-37/h4-9,11H,3,10H2,1-2H3
AKNAFHQLBQXKIE-UHFFFAOYSA-N
CCSC1=C(C(=CS1)C(F)(F)F)C1=CC(=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C24H17F9N4O2S2
CCSC1=C(C(=CS1)C(F)(F)F)C1=CC(=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1)C(F)(F)F
null
1-[2-({4-[2-(ethylsulfanyl)-4-(trifluoromethyl)thiophen-3-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C49H33N3/c1-4-17-34(18-5-1)49(35-19-6-2-7-20-35)40-24-11-10-23-38(40)39-33-37(31-32-41(39)49)51-43-26-13-15-28-45(43)52-44-27-14-12-25-42(44)50(36-21-8-3-9-22-36)46-29-16-30-47(51)48(46)52/h1-33H
AKNAISUAYOLTAS-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CC=C2N2C3=CC=CC=C3N(C3=CC=C4C(=C3)C3=CC=CC=C3C4(C3=CC=CC=C3)C3=CC=CC=C3)C3=C2C1=CC=C3
C49H33N3
null
null
14-(9,9-diphenyl-9H-fluoren-3-yl)-8-phenyl-1,8,14-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
null
null
null
InChI=1S/C13H12ClFN2O/c1-2-4-9-5-3-6-11(14)12(9)18-13-16-7-10(15)8-17-13/h3,5-8H,2,4H2,1H3
AKNFLDGAWGKIJF-UHFFFAOYSA-N
CCCC1=C(OC2=NC=C(F)C=N2)C(Cl)=CC=C1
C13H12ClFN2O
null
null
2-(2-chloro-6-propylphenoxy)-5-fluoropyrimidine
null
null
null
InChI=1S/C15H21FO3/c1-9(2)14(10(3)4)19-15(18)13(17)11-5-7-12(16)8-6-11/h5-10,13-14,17H,1-4H3/t13-/m0/s1
AKNKBEYLDQTHLB-ZDUSSCGKSA-N
CC(C)C(OC(=O)[C@@H](O)C1=CC=C(F)C=C1)C(C)C
C15H21FO3
CC(C)C(C(C)C)OC(=O)C(C1=CC=C(C=C1)F)O
2,4-dimethylpentan-3-yl (2S)-2-(4-fluorophenyl)-2-hydroxyacetate
2,4-dimethylpentan-3-yl (2S)-2-(4-fluorophenyl)-2-hydroxyacetate
{"alternativeParents":["CHEMONTID:0001031","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003073"],"directParent":"CHEMONTID:0001100","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C23H29N7O2S2/c1-5-8-17-13-20(34-26-17)21(32-6-2)24-25-22(16-11-12-16)33-14-18-15(3)9-7-10-19(18)30-23(31)29(4)27-28-30/h7,9-10,13,16H,5-6,8,11-12,14H2,1-4H3
AKNKPYQVHNTKLL-UHFFFAOYSA-N
CCCC1=NSC(=C1)C(OCC)=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1
C23H29N7O2S2
null
null
ethyl N-[cyclopropyl({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]-3-propyl-1,2-thiazole-5-carbohydrazonate
null
null
null
InChI=1S/C14H19ClN4O/c1-10(2)5-4-6-20-14-12(15)7-13(11(3)19-14)18-9-17-8-16/h7,9-10H,4-6H2,1-3H3,(H,17,18)
AKNLALRFVVBQCW-UHFFFAOYSA-N
CC(C)CCCOC1=C(Cl)C=C(N=CNC#N)C(C)=N1
C14H19ClN4O
null
null
N'-{5-chloro-2-methyl-6-[(4-methylpentyl)oxy]pyridin-3-yl}-N-cyanomethanimidamide
null
null
null
InChI=1S/C19H14Cl2F3N7O2S/c1-30(16(32)15-26-9-27-34-15)29-13-2-3-25-14(7-13)31-8-18(19(22,23)24,28-17(31)33)10-4-11(20)6-12(21)5-10/h2-7,9H,8H2,1H3,(H,25,29)(H,28,33)
AKNMGBCQDXBJQV-UHFFFAOYSA-N
CN(NC1=CC=NC(=C1)N1CC(NC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)C1=NC=NS1
C19H14Cl2F3N7O2S
null
null
N'-{2-[4-(3,5-dichlorophenyl)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]pyridin-4-yl}-N-methyl-1,2,4-thiadiazole-5-carbohydrazide
null
null
null
InChI=1S/C5H5NO2/c7-3-1-5-6-2-4-8-5/h1-4,7H/b3-1-
AKNNYQRFEOBMCM-IWQZZHSRSA-N
O\C=C/C1=NC=CO1
C5H5NO2
null
null
(Z)-2-(1,3-oxazol-2-yl)ethen-1-ol
null
null
null
InChI=1S/C11H9N3/c1-7-10(6-12)8-4-2-3-5-9(8)11(13)14-7/h2-5H,1H3,(H2,13,14)
AKNORJGWAWWYIM-UHFFFAOYSA-N
CC1=C(C#N)C2=C(C=CC=C2)C(N)=N1
C11H9N3
Cc1nc(N)c2ccccc2c1C#N
1-amino-3-methylisoquinoline-4-carbonitrile
1-amino-3-methylisoquinoline-4-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"substituents":["Isoquinoline","Aminopyridine","Methylpyridine","Pyridine","Benzenoid","Imido...
{"us":1}
null
InChI=1S/C14H30N4O4/c1-17(9-11-19)13(21)15-7-5-3-4-6-8-16-14(22)18(2)10-12-20/h19-20H,3-12H2,1-2H3,(H,15,21)(H,16,22)
AKNPWFZCZXNMDM-UHFFFAOYSA-N
CN(CCO)C(=O)NCCCCCCNC(=O)N(C)CCO
C14H30N4O4
CN(CCO)C(=O)NCCCCCCNC(=O)N(C)CCO
1-(2-hydroxyethyl)-3-[6-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexyl]-1-methylurea
3-(2-hydroxyethyl)-1-(6-{[(2-hydroxyethyl)(methyl)carbamoyl]amino}hexyl)-3-methylurea
{"alternativeParents":["CHEMONTID:0002452","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000517","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000517","subst...
null
null
InChI=1S/C22H30N4OS/c1-4-5-8-15-27-25-20(22(2,3)26-14-13-23-17-26)21-24-16-19(28-21)12-11-18-9-6-7-10-18/h13-14,16-18H,4-10,15H2,1-3H3
AKNPYHXDMSDXBD-UHFFFAOYSA-N
CCCCCON=C(C1=NC=C(S1)C#CC1CCCC1)C(C)(C)N1C=CN=C1
C22H30N4OS
null
null
{1-[5-(2-cyclopentylethynyl)-1,3-thiazol-2-yl]-2-(1H-imidazol-1-yl)-2-methylpropylidene}(pentyloxy)amine
null
null
null
InChI=1S/C16H18FN5OS/c1-4-22-13(15(19)23)10(3)12(20-22)14-11(17)8-9(2)16(24)21(14)7-5-6-18/h8H,4-5,7H2,1-3H3,(H2,19,23)
AKODXKAAPAHVHD-UHFFFAOYSA-N
CCN1N=C(C(C)=C1C(N)=O)C1=C(F)C=C(C)C(=S)N1CCC#N
C16H18FN5OS
null
null
3-[1-(2-cyanoethyl)-3-fluoro-5-methyl-6-sulfanylidene-1,6-dihydropyridin-2-yl]-1-ethyl-4-methyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C40H17F15S/c41-31-6-3-18(11-30(31)23-9-26(39(50,51)52)17-27(10-23)40(53,54)55)19-1-4-28-29-5-2-20(15-35(29)56-34(28)14-19)36-32(42)12-22(13-33(36)43)21-7-24(37(44,45)46)16-25(8-21)38(47,48)49/h1-17H
AKOIFGGCIBJSJH-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1C1=CC=C2C(SC3=CC(=CC=C23)C2=CC(=C(F)C=C2)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C40H17F15S
null
null
5-[3,5-difluoro-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-11-[6-fluoro-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C31H28N4O4.C2HF3O2/c1-30(2,3)39-28(37)25(18-8-5-4-6-9-18)34-27(36)22-13-19-12-20-15-31(16-21(20)14-24(19)33-17-22)23-10-7-11-32-26(23)35-29(31)38;3-2(4,5)1(6)7/h4-14,17,25H,15-16H2,1-3H3,(H,34,36)(H,32,35,38);(H,6,7)/t25-,31-;/m0./s1
AKOJTIUOJHXIOO-LRFYFWODSA-N
OC(=O)C(F)(F)F.CC(C)(C)OC(=O)[C@@H](NC(=O)C1=CN=C2C=C3C[C@]4(CC3=CC2=C1)C(=O)NC1=NC=CC=C41)C1=CC=CC=C1
C33H29F3N4O6
null
null
tert-butyl (2S)-2-{[(7S)-2'-oxo-1',2',6,8-tetrahydrospiro[cyclopenta[g]quinoline-7,3'-pyrrolo[2,3-b]pyridin]-3-yl]formamido}-2-phenylacetate; trifluoroacetic acid
null
null
null
InChI=1S/C22H34N2O3S/c1-26-20-14-11-10-13-19(20)23-22(28)24-16-12-8-6-4-2-3-5-7-9-15-21(25)27-18-17-24/h10-11,13-14H,2-9,12,15-18H2,1H3,(H,23,28)
AKONLJSZRBUGRR-UHFFFAOYSA-N
COC1=C(NC(=S)N2CCCCCCCCCCCC(=O)OCC2)C=CC=C1
C22H34N2O3S
null
null
N-(2-methoxyphenyl)-16-oxo-1-oxa-4-azacyclohexadecane-4-carbothioamide
null
null
null