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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/C20H11BrClF3N4OS/c21-17-10-26-29(28-17)16-6-5-11(9-14(16)22)12-3-1-2-4-15(12)27-19(30)18-13(7-8-31-18)20(23,24)25/h1-10H,(H,27,30)
AUUPHDLXSSALOJ-UHFFFAOYSA-N
FC(F)(F)C1=C(SC=C1)C(=O)NC1=C(C=CC=C1)C1=CC(Cl)=C(C=C1)N1N=CC(Br)=N1
C20H11BrClF3N4OS
FC(F)(F)C1=C(SC=C1)C(=O)NC1=C(C=CC=C1)C1=CC(Cl)=C(C=C1)N1N=CC(Br)=N1
null
N-[4'-(4-bromo-2H-1,2,3-triazol-2-yl)-3'-chloro-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C22H22F2N2O3/c1-29-20(27)9-8-15-4-2-7-19(24)21(15)25-22(28)16-10-12-26(13-11-16)18-6-3-5-17(23)14-18/h2-9,14,16H,10-13H2,1H3,(H,25,28)/b9-8+
AUUPYJGLBAWXNU-CMDGGOBGSA-N
COC(=O)\C=C\C1=C(NC(=O)C2CCN(CC2)C2=CC(F)=CC=C2)C(F)=CC=C1
C22H22F2N2O3
COC(=O)C=CC1=C(NC(=O)C2CCN(CC2)C2=CC(F)=CC=C2)C(F)=CC=C1
methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
methyl (2E)-3-{3-fluoro-2-[1-(3-fluorophenyl)piperidine-4-amido]phenyl}prop-2-enoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003480","CHEMONTID:0002312","CHEMONTID:0000285","CHEMONTID:0000037","CHEMONTID:0003282","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001100","CHEMONTID:0000324","CHEMONTID:0001031","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001663","CHEMONTID:000...
{"us":2}
null
InChI=1S/C36H34N6O4/c1-45-34(43)17-19-38-32-21-33(41-23-28-12-8-9-13-29(28)24-41)40-35(39-32)31-20-27(16-18-37-31)22-42(30-14-6-3-7-15-30)36(44)46-25-26-10-4-2-5-11-26/h2-16,18,20-21H,17,19,22-25H2,1H3,(H,38,39,40)
AUURFYMPOUPRCH-UHFFFAOYSA-N
COC(=O)CCNC1=CC(=NC(=N1)C1=CC(CN(C(=O)OCC2=CC=CC=C2)C2=CC=CC=C2)=CC=N1)N1CC2=CC=CC=C2C1
C36H34N6O4
COC(=O)CCNC1=NC(=NC(=C1)N2CC3=CC=CC=C3C2)C4=NC=CC(=C4)CN(C5=CC=CC=C5)C(=O)OCC6=CC=CC=C6
methyl 3-[[6-(1,3-dihydroisoindol-2-yl)-2-[4-[(N-phenylmethoxycarbonylanilino)methyl]pyridin-2-yl]pyrimidin-4-yl]amino]propanoate
methyl 3-({2-[4-({[(benzyloxy)carbonyl](phenyl)amino}methyl)pyridin-2-yl]-6-(2,3-dihydro-1H-isoindol-2-yl)pyrimidin-4-yl}amino)propanoate
null
{"ep":1}
null
InChI=1S/C30H53N9O13/c1-12(2)7-17(35-25(46)16(31)11-40)26(47)36-18(8-19(32)43)27(48)39-23(14(5)41)29(50)38-22(13(3)4)28(49)34-9-20(44)33-10-21(45)37-24(15(6)42)30(51)52/h12-18,22-24,40-42H,7-11,31H2,1-6H3,(H2,32,43)(H,33,44)(H,34,49)(H,35,46)(H,36,47)(H,37,45)(H,38,50)(H,39,48)(H,51,52)/t14-,15-,16+,17+,18+,22+,23+,24+...
AUVIUIUWEJJUJE-CWGQALNSSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(O)=O
C30H53N9O13
null
null
(2S,3R)-2-(2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]-3-methylbutanamido]acetamido}acetamido)-3-hydroxybutanoic acid
null
null
null
InChI=1S/C19H20ClF2NOS/c1-5-25(24)15-11-23-10-14(20)16(15)18(22)17(21)12-7-6-8-13(9-12)19(2,3)4/h6-11H,5H2,1-4H3
AUVKEWHVDWLLLU-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(Cl)=C1C(F)=C(F)C1=CC(=CC=C1)C(C)(C)C
C19H20ClF2NOS
null
null
4-[2-(3-tert-butylphenyl)-1,2-difluoroethenyl]-3-chloro-5-(ethanesulfinyl)pyridine
null
null
null
InChI=1S/C82H128N24O33/c1-36(2)24-49(67(125)91-31-58(115)93-48(80(138)139)11-9-23-89-82(86)87)97-70(128)50(25-37(3)4)98-75(133)55(33-108)101-73(131)53(29-62(121)122)100-71(129)51(27-42-14-18-44(114)19-15-42)99-68(126)46(10-8-22-88-81(84)85)96-72(130)52(28-61(119)120)94-59(116)30-90-65(123)38(5)92-74(132)54(32-107)103-7...
AUVLIVDZAKHCMA-CZXARTOWSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@...
C82H128N24O33
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]propanamido]ace...
null
null
null
InChI=1S/C47H79N11O12S2/c1-24(2)17-29(48)39(61)51-30(14-16-72-9)40(62)56-35(22-71)43(65)53-33(20-28-21-49-23-50-28)41(63)52-31(12-13-37(59)60)46(68)58-15-10-11-36(58)44(66)54-32(18-25(3)4)42(64)57-38(27(7)8)45(67)55-34(47(69)70)19-26(5)6/h21,23-27,29-36,38,71H,10-20,22,48H2,1-9H3,(H,49,50)(H,51,61)(H,52,63)(H,53,65)(H,...
AUVLMWUHDOIUHC-XMODWWSSSA-N
CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C47H79N11O12S2
null
null
(4S)-4-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-5-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid
null
null
null
InChI=1S/C7H9.3C2H3N.BF4.Ru/c1-2-7-5-3-4-6-7;3*1-2-3;2-1(3,4)5;/h3-6H,2H2,1H3;3*1H3;;/q-1;;;;-1;+2
AUVNXIPZWJDRBY-UHFFFAOYSA-N
[C-]12([Ru++]345([CH]([CH]3=[CH]14)=[CH]25)([N]#CC)([N]#CC)[N]#CC)CC.[B+3]([F-])([F-])([F-])[F-]
C13H18BF4N3Ru
null
null
null
null
null
null
InChI=1S/C28H43FN2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(34)37-21-31-27(35)22(29)19-30(28(31)36)25-18-23(33)24(20-32)38-25/h6-7,9-10,19,23-25,32-33H,2-5,8,11-18,20-21H2,1H3/b7-6-,10-9-/t23-,24+,25+/m0/s1
AUVPMJIJTVHKQL-UYKHAXKESA-N
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)F
C28H43FN2O7
CCCCCC=CCC=CCCCCCCCC(=O)OCN1C(=O)C(=CN(C1=O)C2CC(C(O2)CO)O)F
[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
{5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl (9Z,12Z)-octadeca-9,12-dienoate
null
null
null
InChI=1S/C26H48O7/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-22(24(28)32-7-3)26(30,25(29)33-8-4)21-23(27)31-6-2/h22,30H,5-21H2,1-4H3
AUVQYFGENUHTPP-UHFFFAOYSA-N
CCCCCCCCCCCCCCC(C(=O)OCC)C(O)(CC(=O)OCC)C(=O)OCC
C26H48O7
null
null
1,2,3-triethyl 2-hydroxy-1-tetradecylpropane-1,2,3-tricarboxylate
null
null
null
InChI=1S/C36H37Cl2N5O6/c1-4-42(22-35(44)43-15-13-41(14-16-43)21-24-5-10-30-33(17-24)48-23-47-30)27-8-11-31(32(19-27)46-3)49-34-12-6-25(20-39-34)36(45)40(2)26-7-9-28(37)29(38)18-26/h5-12,17-20H,4,13-16,21-23H2,1-3H3
AUVRFVMSOGNJJO-UHFFFAOYSA-N
CCN(CC(=O)N1CCN(CC2=CC=C3OCOC3=C2)CC1)C1=CC(OC)=C(OC2=CC=C(C=N2)C(=O)N(C)C2=CC(Cl)=C(Cl)C=C2)C=C1
C36H37Cl2N5O6
null
null
6-{4-[(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)(ethyl)amino]-2-methoxyphenoxy}-N-(3,4-dichlorophenyl)-N-methylpyridine-3-carboxamide
null
null
null
InChI=1S/C22H29NO5/c1-5-19(23-26-4)22-17-7-6-15(10-17)11-18(22)16-8-9-20(27-13(2)24)21(12-16)28-14(3)25/h8-9,12,15,17-18,22H,5-7,10-11H2,1-4H3/t15?,17-,18+,22+/m0/s1
AUVROIMZSJMDNU-ZPKWLEPSSA-N
[H]C12CC[C@@]([H])(C1)[C@H]([C@H](C2)C1=CC(OC(C)=O)=C(OC(C)=O)C=C1)C(CC)=NOC
C22H29NO5
[H]C12CCC([H])(C1)C(C(C2)C1=CC(OC(C)=O)=C(OC(C)=O)C=C1)C(CC)=NOC
null
2-(acetyloxy)-5-[(1S,2R,3S)-2-[1-(methoxyimino)propyl]bicyclo[3.2.1]octan-3-yl]phenyl acetate
null
null
null
InChI=1S/C18H24N2O5/c1-4-6-7-8-10-13(3)14-11-15(19(22)23)18(17(21)9-5-2)16(12-14)20(24)25/h5,9,11-13H,4,6-8,10H2,1-3H3
AUVSBOFGRVRVPY-UHFFFAOYSA-N
CCCCCCC(C)C1=CC(=C(C(=O)C=CC)C(=C1)[N](=O)=O)[N](=O)=O
C18H24N2O5
null
null
1-[2,6-dinitro-4-(octan-2-yl)phenyl]but-2-en-1-one
null
null
null
InChI=1S/C13H4BrClF10N2O3/c14-5-3-4(27(29)30)1-2-6(5)26-7(28)8(16)10(18,19)12(22,23)9(15,17)13(24,25)11(8,20)21/h1-3H,(H,26,28)
AUVWLOYSFDGSSV-UHFFFAOYSA-N
FC1(F)C(F)(F)C(F)(C(=O)NC2=C(Br)C=C(C=C2)[N](=O)=O)C(F)(F)C(F)(F)C1(F)Cl
C13H4BrClF10N2O3
C1=CC(=C(C=C1[N+](=O)[O-])Br)NC(=O)C2(C(C(C(C(C2(F)F)(F)F)(F)Cl)(F)F)(F)F)F
N-(2-bromo-4-nitrophenyl)-4-chloro-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexane-1-carboxamide
N-(2-bromo-4-nitrophenyl)-4-chloro-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexane-1-carboxamide
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0004612","CHEMONTID:0001098","CHEMONTID:0004485","CHEMONTID:0001029","CHEMONTID:0001663","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:000183...
{"ep":1,"us":1}
null
InChI=1S/C18H17Cl3N2O3/c1-17(9-18(17,20)21)6-5-11-14-12(25-15(11)24)3-2-4-13(14)26-16-22-7-10(19)8-23-16/h2-4,7-8,11,15,24H,5-6,9H2,1H3
AUWBAVZHLGZWBE-UHFFFAOYSA-N
CC1(CCC2C(O)OC3=CC=CC(OC4=NC=C(Cl)C=N4)=C23)CC1(Cl)Cl
C18H17Cl3N2O3
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-[2-(2,2-dichloro-1-methylcyclopropyl)ethyl]-2,3-dihydro-1-benzofuran-2-ol
null
null
null
InChI=1S/C16H10BrF5N2O3/c17-8-6-23-14(24-7-8)26-11-5-9(18)4-10-12(11)15(19,27-13(10)25)2-1-3-16(20,21)22/h4-7H,1-3H2
AUWDMCSPKMNCOH-UHFFFAOYSA-N
FC1=CC(OC2=NC=C(Br)C=N2)=C2C(=C1)C(=O)OC2(F)CCCC(F)(F)F
C16H10BrF5N2O3
null
null
4-[(5-bromopyrimidin-2-yl)oxy]-3,6-difluoro-3-(4,4,4-trifluorobutyl)-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/2C26H27N2.C16H19N2.Ir/c2*1-4-25-15-8-9-16-26(25,5-2)23-17(3)27-24-20-12-7-6-11-18(20)19-13-10-14-21(25)22(19)28(23)24;1-11-10-14-16(4,5)15(2,3)12-8-6-7-9-13(12)18(14)17-11;/h2*6-7,10-11,13-14H,4-5,8-9,15-16H2,1-3H3;6-8,10H,1-5H3;/q3*-1;+3
AUWFMTOELSCQET-UHFFFAOYSA-N
CCC12CCCCC1(CC)C1=C3N4C5=[N](C(C)=C24)[Ir+3]24([C-]6=CC=CC7=C6N6C(=CC(C)=[N]26)C(C)(C)C7(C)C)([C-]2=CC=CC(=C52)C3=CC=C1)[C-]1=CC=CC2=C1C1=[N]4C(C)=C3N1C1=C(C=CC=C21)C1(CC)CCCCC31CC
C68H73IrN6
null
null
null
null
null
null
InChI=1S/C28H32N4O6/c1-18(2)13-16-37-28(35)32-15-12-23(25(32)27(34)31-36)26(33)30-20-7-9-21(10-8-20)38-17-19-11-14-29-24-6-4-3-5-22(19)24/h3-11,14,18,23,25,36H,12-13,15-17H2,1-2H3,(H,30,33)(H,31,34)/t23-,25-/m0/s1
AUWJYHUGNPRCAB-ZCYQVOJMSA-N
CC(C)CCOC(=O)N1CC[C@@H]([C@H]1C(=O)NO)C(=O)NC1=CC=C(OCC2=CC=NC3=C2C=CC=C3)C=C1
C28H32N4O6
CC(C)CCOC(=O)N1CCC(C1C(=O)NO)C(=O)NC1=CC=C(OCC2=CC=NC3=C2C=CC=C3)C=C1
null
3-methylbutyl (2S,3S)-2-(hydroxycarbamoyl)-3-({4-[(quinolin-4-yl)methoxy]phenyl}carbamoyl)pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C5H7N5O/c1-10-4-3(8-9-10)5(11)7-2-6-4/h2,5,11H,1H3,(H,6,7)
AUWKQCYXZSXJOP-UHFFFAOYSA-N
CN1C2=C(C(N=CN2)O)N=N1
C5H7N5O
CN1C2=C(C(N=CN2)O)N=N1
3-methyl-4,7-dihydrotriazolo[4,5-d]pyrimidin-7-ol
3-methyl-3H,4H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
null
null
null
InChI=1S/C17H14BrClF3N5O2S/c1-3-26(14(28)9-5-6-23-11(18)7-9)13-15(30(29)4-2)27-8-10(17(20,21)22)12(19)24-16(27)25-13/h5-8H,3-4H2,1-2H3
AUWMNPBMVYWQLF-UHFFFAOYSA-N
CCN(C(=O)C1=CC=NC(Br)=C1)C1=C(N2C=C(C(Cl)=NC2=N1)C(F)(F)F)[S](=O)CC
C17H14BrClF3N5O2S
null
null
2-bromo-N-[7-chloro-3-(ethanesulfinyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-ethylpyridine-4-carboxamide
null
null
null
InChI=1S/C26H22O4/c1-3-29-26(27)25(21-12-8-5-9-13-21)24(19-14-20-10-6-4-7-11-20)30-23-17-15-22(28-2)16-18-23/h4-13,15-18H,3H2,1-2H3/b25-24+
AUWONQJOJYURNP-OCOZRVBESA-N
CCOC(=O)C(=C(\OC1=CC=C(OC)C=C1)C#CC1=CC=CC=C1)\C1=CC=CC=C1
C26H22O4
null
null
ethyl (2E)-3-(4-methoxyphenoxy)-2,5-diphenylpent-2-en-4-ynoate
null
null
null
InChI=1S/C15H9BrCl2N2O2/c16-8-3-10-13(12(19)4-8)15(22)20(14(10)21)6-7-1-2-9(17)5-11(7)18/h1-5H,6,19H2
AUWRZEZOMMHOPH-UHFFFAOYSA-N
NC1=C2C(=O)N(CC3=C(Cl)C=C(Cl)C=C3)C(=O)C2=CC(Br)=C1
C15H9BrCl2N2O2
C1=CC(=C(C=C1Cl)Cl)CN2C(=O)C3=CC(=CC(=C3C2=O)N)Br
4-amino-6-bromo-2-[(2,4-dichlorophenyl)methyl]isoindole-1,3-dione
4-amino-6-bromo-2-[(2,4-dichlorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
null
{"wo":1}
null
InChI=1S/C36H40ClF2N9O3/c1-2-46-29-6-4-24(13-23(29)15-33(46)50)41-34-26(37)17-40-35(43-34)45-9-7-22(28(39)20-45)18-44-11-12-47-25(19-44)5-3-21-14-31(27(38)16-30(21)47)48-10-8-32(49)42-36(48)51/h4,6,13-14,16-17,22,25,28H,2-3,5,7-12,15,18-20H2,1H3,(H,40,41,43)(H,42,49,51)/t22-,25+,28-/m0/s1
AUWVYZMZOKQETF-DLNIMUOOSA-N
[H][C@]12CCC3=CC(N4CCC(=O)NC4=O)=C(F)C=C3N1CCN(C[C@@H]1CCN(C[C@@H]1F)C1=NC=C(Cl)C(NC3=CC=C4N(CC)C(=O)CC4=C3)=N1)C2
C36H40ClF2N9O3
[H]C12CCC3=CC(N4CCC(=O)NC4=O)=C(F)C=C3N1CCN(CC1CCN(CC1F)C1=NC=C(Cl)C(NC3=CC=C4N(CC)C(=O)CC4=C3)=N1)C2
null
1-[(4aR)-3-{[(3R,4S)-1-{5-chloro-4-[(1-ethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-2-yl}-3-fluoropiperidin-4-yl]methyl}-9-fluoro-1H,2H,3H,4H,4aH,5H,6H-pyrazino[1,2-a]quinolin-8-yl]-1,3-diazinane-2,4-dione
null
null
null
InChI=1S/C25H52N2O4/c1-7-9-11-13-18-26(3,4)20-22-30-24(28)16-15-17-25(29)31-23-21-27(5,6)19-14-12-10-8-2/h7-23H2,1-6H3/q+2
AUWXJURZVVADSM-UHFFFAOYSA-N
CCCCCC[N+](C)(C)CCOC(=O)CCCC(=O)OCC[N+](C)(C)CCCCCC
C25H52N2O4
CCCCCC[N+](C)(C)CCOC(=O)CCCC(=O)OCC[N+](C)(C)CCCCCC
hexyl-[2-[5-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-5-oxopentanoyl]oxyethyl]-dimethylazanium
hexyl[2-({5-[2-(hexyldimethylazaniumyl)ethoxy]-5-oxopentanoyl}oxy)ethyl]dimethylazanium
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0000346","CHEMONTID:0004225","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000386","intermediateNodes":["CHEMONTID:0001012"],"kingdom":"CHEMONTID:0000000","molecula...
null
null
InChI=1S/C18H17N3O/c1-20-11-14(12-7-3-5-9-15(12)20)17-19-18(22)13-8-4-6-10-16(13)21(17)2/h3-11,17H,1-2H3,(H,19,22)
AUWYUZVWLRCAPZ-UHFFFAOYSA-N
CN1C=C(C2NC(=O)C3=CC=CC=C3N2C)C2=CC=CC=C12
C18H17N3O
null
null
1-methyl-2-(1-methyl-1H-indol-3-yl)-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C24H28ClN5O2S/c1-3-4-11-30(15-19-6-5-12-32-19)18-8-10-20(22(14-18)26-16(2)31)28-29-24-27-21-9-7-17(25)13-23(21)33-24/h7-10,13-14,19H,3-6,11-12,15H2,1-2H3,(H,26,31)
AUXBFDKSIXQLSK-UHFFFAOYSA-N
CCCCN(CC1CCCO1)C1=CC(NC(C)=O)=C(C=C1)N=NC1=NC2=CC=C(Cl)C=C2S1
C24H28ClN5O2S
null
null
N-(5-{butyl[(oxolan-2-yl)methyl]amino}-2-[2-(6-chloro-1,3-benzothiazol-2-yl)diazen-1-yl]phenyl)acetamide
null
null
null
InChI=1S/C6H12N2.2BF4.K/c1-2-8-5-3-7(1)4-6-8;2*2-1(3,4)5;/h1-6H2;;;/q;2*-1;+1/p+1
AUXCHGFAWBDBBX-UHFFFAOYSA-O
[H+].[K+].[F-][B+3]([F-])([F-])[F-].[F-][B+3]([F-])([F-])[F-].C1CN2CCN1CC2
C6H13B2F8KN2
null
null
potassium hydrogen 1,4-diazabicyclo[2.2.2]octane bis([tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide)
null
null
null
InChI=1S/C17H14F2N4O3/c1-2-24-16-8-20-7-13(23-10-21-9-22-23)12(16)5-11-3-4-14-15(6-11)26-17(18,19)25-14/h3-4,6-10H,2,5H2,1H3
AUXFGFBDHCMVOF-UHFFFAOYSA-N
CCOC1=C(CC2=CC=C3OC(F)(F)OC3=C2)C(=CN=C1)N1C=NC=N1
C17H14F2N4O3
null
null
4-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-3-ethoxy-5-(1H-1,2,4-triazol-1-yl)pyridine
null
null
null
InChI=1S/C4H7ClO5S2.Na/c1-10-4(6)3(5)2-11-12(7,8)9;/h3H,2H2,1H3,(H,7,8,9);
AUXHAZCRXQCBKG-UHFFFAOYSA-N
[Na].COC(=O)C(Cl)CS[S](O)(=O)=O
C4H7ClNaO5S2
null
null
[(2-chloro-3-methoxy-3-oxopropyl)sulfanyl]sulfonic acid sodium
null
null
null
InChI=1S/C24H25F6N3O/c1-14(16-9-17(23(25,26)27)11-18(10-16)24(28,29)30)32(3)21(34)33-13-19-12-22(19,31-2)20(33)15-7-5-4-6-8-15/h4-11,14,19-20,31H,12-13H2,1-3H3/t14-,19+,20+,22-/m1/s1
AUXHPDJBTXQRKB-WSWXALMKSA-N
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)N(C)C(=O)N2C[C@@H]3C[C@@]3([C@@H]2C4=CC=CC=C4)NC
C24H25F6N3O
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)N(C)C(=O)N2CC3CC3(C2C4=CC=CC=C4)NC
(1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
(1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
{"alternativeParents":["CHEMONTID:0002336","CHEMONTID:0004551","CHEMONTID:0002312","CHEMONTID:0002256","CHEMONTID:0003899","CHEMONTID:0002357","CHEMONTID:0000090","CHEMONTID:0000517","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
{"ep":1,"wo":1}
null
InChI=1S/C15H12Cl2F2N2O2/c1-3-6-23-13-7-10(4-5-12(13)16)21-14(22)9(2)11(8-20-21)15(17,18)19/h3-5,7-8H,1,6H2,2H3
AUXHTPIZHBOVCH-UHFFFAOYSA-N
CC1=C(C=NN(C1=O)C1=CC(OCC=C)=C(Cl)C=C1)C(F)(F)Cl
C15H12Cl2F2N2O2
CC1=C(C=NN(C1=O)C1=CC(OCC=C)=C(Cl)C=C1)C(F)(F)Cl
null
2-[4-chloro-3-(prop-2-en-1-yloxy)phenyl]-5-(chlorodifluoromethyl)-4-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C23H17F3N6OS/c1-3-32-12-16(11-29-32)19-14(9-27)8-15(10-28-19)17-6-4-5-7-18(17)31-22(33)20-21(23(24,25)26)34-13(2)30-20/h4-8,10-12H,3H2,1-2H3,(H,31,33)
AUXNUAMZNKQIKS-UHFFFAOYSA-N
CCN1C=C(C=N1)C1=NC=C(C=C1C#N)C1=C(NC(=O)C2=C(SC(C)=N2)C(F)(F)F)C=CC=C1
C23H17F3N6OS
null
null
N-{2-[5-cyano-6-(1-ethyl-1H-pyrazol-4-yl)pyridin-3-yl]phenyl}-2-methyl-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C23H21F3N4O3S2/c1-2-34-17-11-15(22(13-27)9-4-3-5-10-22)12-28-20(17)30-14-29-19-16(21(30)31)7-6-8-18(19)35(32,33)23(24,25)26/h6-8,11-12,14H,2-5,9-10H2,1H3
AUXSPCOPGCYMFP-UHFFFAOYSA-N
CCSC1=CC(=CN=C1N1C=NC2=C(C=CC=C2C1=O)[S](=O)(=O)C(F)(F)F)C1(CCCCC1)C#N
C23H21F3N4O3S2
null
null
1-[5-(ethylsulfanyl)-6-(4-oxo-8-trifluoromethanesulfonyl-3,4-dihydroquinazolin-3-yl)pyridin-3-yl]cyclohexane-1-carbonitrile
null
null
null
InChI=1S/C7H6F2INO2S/c1-11-14(12,13)5-3-2-4(8)7(10)6(5)9/h2-3,11H,1H3
AUXUERFBJYEELV-UHFFFAOYSA-N
CNS(=O)(=O)C1=C(C(=C(C=C1)F)I)F
C7H6F2INO2S
CNS(=O)(=O)C1=C(C(=C(C=C1)F)I)F
2,4-difluoro-3-iodo-N-methylbenzenesulfonamide
null
null
null
null
InChI=1S/C15H14Cl2FN3/c1-3-9(2)6-7-10-12(15(17)21-20-14(10)16)13-11(18)5-4-8-19-13/h4-5,8H,2-3,6-7H2,1H3
AUXUKDBBSORUIL-UHFFFAOYSA-N
CCC(=C)CCC1=C(Cl)N=NC(Cl)=C1C1=C(F)C=CC=N1
C15H14Cl2FN3
null
null
3,6-dichloro-4-(3-fluoropyridin-2-yl)-5-(3-methylidenepentyl)pyridazine
null
null
null
InChI=1S/C21H21ClFN3O7/c1-4-32-13(11-7-5-6-8-12(11)23)9-26-19-15(16(22)17(33-19)20(29)31-3)18(28)25(21(26)30)10-14(27)24-2/h5-8,13H,4,9-10H2,1-3H3,(H,24,27)
AUXYHESOXBSCQE-UHFFFAOYSA-N
CCOC(CN1C2=C(C(Cl)=C(O2)C(=O)OC)C(=O)N(CC(=O)NC)C1=O)C1=C(F)C=CC=C1
C21H21ClFN3O7
null
null
methyl 5-chloro-1-[2-ethoxy-2-(2-fluorophenyl)ethyl]-3-[(methylcarbamoyl)methyl]-2,4-dioxo-1H,2H,3H,4H-furo[2,3-d]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C21H13F4N3/c1-12-18(14-8-9-17-13(11-14)5-4-10-26-17)19(20(22)28-27-12)15-6-2-3-7-16(15)21(23,24)25/h2-11H,1H3
AUYABQGURXYIPU-UHFFFAOYSA-N
CC1=C(C2=CC3=C(C=C2)N=CC=C3)C(=C(F)N=N1)C1=C(C=CC=C1)C(F)(F)F
C21H13F4N3
null
null
6-{6-fluoro-3-methyl-5-[2-(trifluoromethyl)phenyl]pyridazin-4-yl}quinoline
null
null
null
InChI=1S/C19H18ClN3O4/c1-12(2)27-19(24)9-16(14-6-7-18(20)22-11-14)17(10-21)13-4-3-5-15(8-13)23(25)26/h3-8,11-12,16-17H,9H2,1-2H3/t16-,17-/m0/s1
AUYBQCADXALXGX-RXQGYGPJSA-N
CC(C)OC(=O)C[C@H]([C@@H](C#N)C1=CC(=CC=C1)[N](=O)=O)C1=CN=C(Cl)C=C1
C19H18ClN3O4
CC(C)OC(=O)CC(C(C#N)C1=CC(=CC=C1)N(=O)=O)C1=CN=C(Cl)C=C1
null
propan-2-yl (3R,4R)-3-(6-chloropyridin-3-yl)-4-cyano-4-(3-nitrophenyl)butanoate
null
null
null
InChI=1S/C16H16BFN2O4S/c1-22-13-5-4-12-11(8-23-17(12)21)14(13)15(9-2-3-9)20-24-7-10-6-19-16(18)25-10/h4-6,9,21H,2-3,7-8H2,1H3
AUYCCUVTONGUPR-UHFFFAOYSA-N
COC1=CC=C2B(O)OCC2=C1C(=NOCC1=CN=C(F)S1)C1CC1
C16H16BFN2O4S
null
null
4-[cyclopropyl({[(2-fluoro-1,3-thiazol-5-yl)methoxy]imino})methyl]-5-methoxy-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C25H30ClNOS2/c1-18(2)19-9-12-22(13-10-19)30-25(27-21-7-5-4-6-8-21)15-16-29-24-14-11-20(26)17-23(24)28-3/h4-8,11,14-19,22H,9-10,12-13H2,1-3H3/b16-15+,27-25?
AUYCVSVHZRMWLZ-PAKFWVQSSA-N
COC1=C(S\C=C\C(SC2CCC(CC2)C(C)C)=NC2=CC=CC=C2)C=CC(Cl)=C1
C25H30ClNOS2
null
null
(2E)-3-[(4-chloro-2-methoxyphenyl)sulfanyl]-N-phenyl-1-{[4-(propan-2-yl)cyclohexyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C21H25NO4S/c1-3-18(21(24)16-7-5-4-6-8-16)19-13-22(14-20(19)23)27(25,26)17-11-9-15(2)10-12-17/h3-12,18-21,23-24H,1,13-14H2,2H3/t18-,19+,20+,21-/m0/s1
AUYJOSKVVWGOJO-PGLFKBEVSA-N
[H][C@@]1(CN(C[C@H]1O)[S](=O)(=O)C1=CC=C(C)C=C1)[C@H](C=C)[C@@H](O)C1=CC=CC=C1
C21H25NO4S
[H]C1(CN(CC1O)S(=O)(=O)C1=CC=C(C)C=C1)C(C=C)C(O)C1=CC=CC=C1
(3S,4S)-4-[(1R,2S)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
(3S,4S)-4-[(1R,2S)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0000218","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0004518","intermediateNodes":["CHEMONTID:0003276",...
null
null
InChI=1S/C26H22P2.C4H10O2.CF3.Pt/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-4(2,3)6-5;2-1(3)4;/h1-22H;5H,1-3H3;;/q;;-1;+2/p-1
AUYNAPSEFBHMHY-UHFFFAOYSA-M
CC(C)(C)O[O-][Pt++]1([C-](F)(F)F)[P](C=C[P]1(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:12,18,20,25,27,32,34,39,41,t:16,23,30,37,(2.92,6.46,;3.55,7.87,;2.14,8.5,;4.17,9.28,;4.95,7.25,;5.11,5.71,;6.52,5.09,;6.76,9.7,;8.13,10.4,;5.39,9,;5.47,10.54,;5.75,3.75,;6.78,2.61,;8.19,3.24,;8.03,4.77,;8.19,6.3,;9.59,6.92,...
C31H31F3O2P2Pt
null
null
null
null
null
null
InChI=1S/C29H32F3N7O2S/c1-19(16-33)36-28(40)23-9-10-29(31,32)15-24(23)27-25(18-39(37-27)26-8-5-21(30)17-35-26)20-3-6-22(7-4-20)38-11-13-42(41,34-2)14-12-38/h3-8,17-19,23-24H,9-15H2,1-2H3,(H,36,40)/t19-,23-,24-/m1/s1
AUYQUSBXMDWBKT-CTUHWIOQSA-N
CN=[S]1(=O)CCN(CC1)C1=CC=C(C=C1)C1=CN(N=C1[C@@H]1CC(F)(F)CC[C@H]1C(=O)N[C@H](C)C#N)C1=CC=C(F)C=N1
C29H32F3N7O2S
null
null
(1R,2R)-N-[(1R)-1-cyanoethyl]-4,4-difluoro-2-[1-(5-fluoropyridin-2-yl)-4-{4-[1-(methylimino)-1-oxo-1λ⁶-thiomorpholin-4-yl]phenyl}-1H-pyrazol-3-yl]cyclohexane-1-carboxamide
null
null
null
InChI=1S/C21H18ClN5O3/c1-26-21(28)27(25-24-26)19-4-2-3-16(13-5-6-13)17(19)11-29-20-23-18(12-30-20)14-7-9-15(22)10-8-14/h2-4,7-10,12-13H,5-6,11H2,1H3
AUYRCXGXYXZYFZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CO2)C2=CC=C(Cl)C=C2)C(=CC=C1)C1CC1
C21H18ClN5O3
null
null
1-[2-({[4-(4-chlorophenyl)-1,3-oxazol-2-yl]oxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H18FN3O6/c1-4-26-21(2)17(23)9-25-15(22)13-11(18)5-6-12(14(13)17)27-16-19-7-10(24-3)8-20-16/h5-8,23H,4,9H2,1-3H3
AUYVMMNUXNBNJE-UHFFFAOYSA-N
CCON(C)C1(O)COC(=O)C2=C(F)C=CC(OC3=NC=C(OC)C=N3)=C12
C17H18FN3O6
null
null
4-[ethoxy(methyl)amino]-8-fluoro-4-hydroxy-5-[(5-methoxypyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C22H29FO/c23-21-10-19(24)5-6-20(21)17-1-3-18(4-2-17)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-18,24H,1-4,7-9,11-13H2/t14?,15?,16?,17-,18-,22?
AUYWEHNHJVTEIR-XKEPFMHNSA-N
OC1=CC(F)=C(C=C1)[C@H]1CC[C@@H](CC1)C12CC3CC(CC(C3)C1)C2
C22H29FO
null
null
3-fluoro-4-[(1r,4r)-4-(adamantan-1-yl)cyclohexyl]phenol
null
null
null
InChI=1S/C39H52N4O4/c1-7-42(8-2)23-21-32-28(5)36(38(44)46-26-30-17-13-11-14-18-30)40-34(32)25-35-33(22-24-43(9-3)10-4)29(6)37(41-35)39(45)47-27-31-19-15-12-16-20-31/h11-20,40-41H,7-10,21-27H2,1-6H3
AUYWHNABDGTQAU-UHFFFAOYSA-N
CCN(CC)CCC1=C(CC2=C(CCN(CC)CC)C(C)=C(N2)C(=O)OCC2=CC=CC=C2)NC(C(=O)OCC2=CC=CC=C2)=C1C
C39H52N4O4
CCN(CC)CCC1=C(CC2=C(CCN(CC)CC)C(C)=C(N2)C(=O)OCC2=CC=CC=C2)NC(C(=O)OCC2=CC=CC=C2)=C1C
null
benzyl 5-({5-[(benzyloxy)carbonyl]-3-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrol-2-yl}methyl)-4-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C6H12N2O.HI/c1-5-6(9)7-8(2,3)4;/h5H,1H2,2-4H3;1H
AUYWYKSXLYNJMC-UHFFFAOYSA-N
C[N+](C)(C)NC(=O)C=C.[I-]
C6H13IN2O
C[N+](C)(C)NC(=O)C=C.[I-]
trimethyl-(prop-2-enoylamino)azanium;iodide
trimethyl(prop-2-enamido)azanium iodide
null
{"gb":1,"us":1}
null
InChI=1S/C15H10ClF3N4O5/c1-2-5-22-12(24)9-10(11(16)21-22)27-14(26)23(13(9)25)8-4-3-7(6-20-8)28-15(17,18)19/h3-4,6H,2,5H2,1H3
AUYZNIUZYDVCLS-UHFFFAOYSA-N
CCCN1N=C(Cl)C2=C(C1=O)C(=O)N(C(=O)O2)C1=CC=C(OC(F)(F)F)C=N1
C15H10ClF3N4O5
null
null
8-chloro-6-propyl-3-[5-(trifluoromethoxy)pyridin-2-yl]-2H,3H,4H,5H,6H-pyridazino[4,5-e][1,3]oxazine-2,4,5-trione
null
null
null
InChI=1S/C21H20N4S/c1-12-8-16(23-17(9-12)26-2)21-24-19-14-6-5-13(10-14)18(19)20(25-21)15-4-3-7-22-11-15/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3
AUYZOFQCYNTINR-UHFFFAOYSA-N
CSC1=NC(=CC(C)=C1)C1=NC(=C2C3CCC(C3)C2=N1)C1=CN=CC=C1
C21H20N4S
null
null
4-[4-methyl-6-(methylsulfanyl)pyridin-2-yl]-6-(pyridin-3-yl)-3,5-diazatricyclo[6.2.1.0²,⁷]undeca-2,4,6-triene
null
null
null
InChI=1S/C18H23F3N6O2/c19-18(20,21)17-24-15(25-29-17)13-3-5-26(6-4-13)7-8-27-11-14(10-23-27)16(28)22-9-12-1-2-12/h10-13H,1-9H2,(H,22,28)
AUZMVWYTVAESEU-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1CCN(CCN2C=C(C=N2)C(=O)NCC2CC2)CC1
C18H23F3N6O2
null
null
N-(cyclopropylmethyl)-1-(2-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl}ethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C23H28INO4/c1-6-25(7-2)22(28)14-10-15-17-19(23(14,5)29-15)21(27)18(20(17)26)16-11(3)8-13(24)9-12(16)4/h8-9,14-15,17,19,27H,6-7,10H2,1-5H3
AUZNNFRSHVCXQD-UHFFFAOYSA-N
CCN(CC)C(=O)C1CC2OC1(C)C1C2C(=O)C(=C1O)C1=C(C)C=C(I)C=C1C
C23H28INO4
CCN(CC)C(=O)C1CC2OC1(C)C1C2C(=O)C(=C1O)C1=C(C)C=C(I)C=C1C
null
N,N-diethyl-5-hydroxy-4-(4-iodo-2,6-dimethylphenyl)-7-methyl-3-oxo-10-oxatricyclo[5.2.1.0²,⁶]dec-4-ene-8-carboxamide
null
null
null
InChI=1S/C28H33BF2N6O4/c1-19-16-20(2)36-25(19)18-24-9-8-22(37(24)29(36,30)31)10-11-26(38)32-12-3-4-13-33-27(39)34-21-6-5-7-23(17-21)35-14-15-41-28(35)40/h5-9,16-18H,3-4,10-15H2,1-2H3,(H,32,38)(H2,33,34,39)
AUZNUPOXAXWXBR-UHFFFAOYSA-N
CC1=CC(C)=C2C=C3C=CC(CCC(=O)NCCCCNC(=O)NC4=CC(=CC=C4)N4CCOC4=O)=[N]3[B+3]([F-])([F-])[N-]12
C28H33BF2N6O4
null
null
null
null
null
null
InChI=1S/C30H47N3O/c1-21(2)26-11-8-12-27(22(3)4)28(26)33-19-23-17-32(18-24(23)20-33)15-9-10-25-16-30(29(34)31-25)13-6-5-7-14-30/h8,11-12,21-25H,5-7,9-10,13-20H2,1-4H3,(H,31,34)
AUZPRAGRTZTGHR-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1N1CC2CN(CCCC3CC4(CCCCC4)C(=O)N3)CC2C1
C30H47N3O
null
null
3-(3-{5-[2,6-bis(propan-2-yl)phenyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}propyl)-2-azaspiro[4.5]decan-1-one
null
null
null
InChI=1S/C17H26N2O.C12H26O3S/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);2-12H2,1H3,(H,13,14,15)/t15-;/m0./s1
AUZQANYVDPZKME-RSAXXLAASA-N
CCCCCCCCCCCC[S](O)(=O)=O.CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
C29H52N2O4S
null
null
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide; dodecane-1-sulfonic acid
null
null
null
InChI=1S/C17H18O4.C6H10N2/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13;1-3-6-7-4-5(2)8-6/h2-9,18-19H,10-11H2,1H3,(H,20,21);4H,3H2,1-2H3,(H,7,8)
AUZWJQFKJURHDS-UHFFFAOYSA-N
CCC1=NC=C(N1)C.CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
C23H28N2O4
CCC1=NC=C(N1)C.CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
4,4-bis(4-hydroxyphenyl)pentanoic acid;2-ethyl-5-methyl-1H-imidazole
2-ethyl-5-methyl-1H-imidazole; 4,4-bis(4-hydroxyphenyl)pentanoic acid
null
null
null
InChI=1S/C22H21ClFNO5S/c1-11-8-12(2)17(10-16(11)15-7-6-14(23)9-18(15)24)22(25(28)29)19(26)13(3)31(30)21(4,5)20(22)27/h6-10,13H,1-5H3
AUZYIUXKXDXMOW-UHFFFAOYSA-N
CC1C(=O)C(C2=CC(=C(C)C=C2C)C2=C(F)C=C(Cl)C=C2)(C(=O)C(C)(C)[S]1=O)[N](=O)=O
C22H21ClFNO5S
null
null
4-{4'-chloro-2'-fluoro-4,6-dimethyl-[1,1'-biphenyl]-3-yl}-2,2,6-trimethyl-4-nitro-1λ⁴-thiane-1,3,5-trione
null
null
null
InChI=1S/C42H65N11O15/c1-19(2)15-25(37(63)48-24(12-14-31(57)58)36(62)53-34(21(5)54)42(68)47-23(35(46)61)11-13-29(43)55)49-38(64)26(16-22-9-7-6-8-10-22)50-39(65)27(17-30(44)56)51-40(66)28(18-32(59)60)52-41(67)33(45)20(3)4/h6-10,19-21,23-28,33-34,54H,11-18,45H2,1-5H3,(H2,43,55)(H2,44,56)(H2,46,61)(H,47,68)(H,48,63)(H,49,...
AUZZCZPQVDZPND-RLHMKNFNSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
C42H65N11O15
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-{[(1S,2R)-1-{[(1S)-1,3-dicarbamoylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C24H25ClN6O3/c1-5-33-16-11-12-26-20(13-16)17-9-10-22(27-23(17)15(2)3)34-14-18-19(25)7-6-8-21(18)31-24(32)30(4)28-29-31/h6-13,15H,5,14H2,1-4H3
AVAARRQZRKHJNS-UHFFFAOYSA-N
CCOC1=CC=NC(=C1)C1=C(N=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1)C(C)C
C24H25ClN6O3
null
null
1-[3-chloro-2-({[4-ethoxy-2'-(propan-2-yl)-[2,3'-bipyridin]-6'-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H20O5/c1-13(2)16-8-10(17-13)12-11(9-5-6-15-7-9)18-14(3,4)19-12/h5-7,10-12H,8H2,1-4H3/t10-,11-,12-/m1/s1
AVABSRQFZIVILD-IJLUTSLNSA-N
CC1(OC[C@@H](O1)[C@@H]2[C@H](OC(O2)(C)C)C3=COC=C3)C
C14H20O5
CC1(OCC(O1)C2C(OC(O2)(C)C)C3=COC=C3)C
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(furan-3-yl)-2,2-dimethyl-1,3-dioxolane
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(furan-3-yl)-2,2-dimethyl-1,3-dioxolane
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0000254"...
null
null
InChI=1S/C27H19Cl4FN4O2/c28-18-7-5-17(6-8-18)16-3-1-15(2-4-16)12-36-13-19(14-36)38-27-23(10-21(29)25(31)35-27)34-26(37)20-9-24(32)33-11-22(20)30/h1-11,19H,12-14H2,(H,34,37)
AVACKFAAAOHZKZ-UHFFFAOYSA-N
FC1=NC=C(Cl)C(=C1)C(=O)NC1=C(OC2CN(CC3=CC=C(C=C3)C3=CC=C(Cl)C=C3)C2)N=C(Cl)C(Cl)=C1
C27H19Cl4FN4O2
null
null
5-chloro-N-(5,6-dichloro-2-{[1-({4'-chloro-[1,1'-biphenyl]-4-yl}methyl)azetidin-3-yl]oxy}pyridin-3-yl)-2-fluoropyridine-4-carboxamide
null
null
null
InChI=1S/C48H50N2O4S3/c1-4-6-8-10-23-53-44-37-27-42(31-17-21-40-36(26-31)35-13-12-14-39(35)50(40)33-18-15-30(3)16-19-33)56-46(37)45(54-24-11-9-7-5-2)38-28-43(57-47(38)44)41-22-20-34(55-41)25-32(29-49)48(51)52/h15-22,25-28,35,39H,4-14,23-24H2,1-3H3,(H,51,52)/b32-25+
AVAGCQIJEFJWCC-WGPBWIAQSA-N
[H]C12CCCC1([H])C1=CC(=CC=C1N2C1=CC=C(C)C=C1)C1=CC2=C(OCCCCCC)C3=C(C=C(S3)C3=CC=C(S3)\C=C(/C#N)C(O)=O)C(OCCCCCC)=C2S1
C48H50N2O4S3
null
null
(2E)-3-{5-[2,8-bis(hexyloxy)-11-[4-(4-methylphenyl)-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indol-7-yl]-4,10-dithiatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),5,8,11-pentaen-5-yl]thiophen-2-yl}-2-cyanoprop-2-enoic acid
null
null
null
InChI=1S/C14H12N8O6/c1-19-12-11(13(23)20(2)14(19)24)16-10(17-12)6-15-18-8-4-3-7(21(25)26)5-9(8)22(27)28/h3-6,18H,1-2H3,(H,16,17)
AVALBQKFISPJEL-UHFFFAOYSA-N
CN1C2=C(NC(C=NNC3=C(C=C(C=C3)[N](=O)=O)[N](=O)=O)=N2)C(=O)N(C)C1=O
C14H12N8O6
null
null
8-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
null
null
null
InChI=1S/C49H44O7/c50-30-47-48(55-35-41-24-43(51-31-37-14-5-1-6-15-37)28-44(25-41)52-32-38-16-7-2-8-17-38)22-13-23-49(47)56-36-42-26-45(53-33-39-18-9-3-10-19-39)29-46(27-42)54-34-40-20-11-4-12-21-40/h1-29,50H,30-36H2
AVANGQZAVUILNM-UHFFFAOYSA-N
C1=CC=C(C=C1)COC2=CC(=CC(=C2)COC3=C(C(=CC=C3)OCC4=CC(=CC(=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)CO)OCC7=CC=CC=C7
C49H44O7
C1=CC=C(C=C1)COC2=CC(=CC(=C2)COC3=C(C(=CC=C3)OCC4=CC(=CC(=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)CO)OCC7=CC=CC=C7
[2,6-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
[2,6-bis({[3,5-bis(benzyloxy)phenyl]methoxy})phenyl]methanol
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000033","CHEMONTID:0000128","CHEMONTID:0000286","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Phenoxy compou...
null
null
InChI=1S/C22H16BrCl3F6N2O/c1-10(34-18(35)8-21(27,28)29)13-3-2-11(4-14(13)24)17-7-20(9-33-17,22(30,31)32)12-5-15(25)19(23)16(26)6-12/h2-6,10H,7-9H2,1H3,(H,34,35)
AVASYHCEVWVBBF-UHFFFAOYSA-N
CC(NC(=O)CC(F)(F)F)C1=C(Cl)C=C(C=C1)C1=NCC(C1)(C1=CC(Cl)=C(Br)C(Cl)=C1)C(F)(F)F
C22H16BrCl3F6N2O
null
null
N-(1-{4-[3-(4-bromo-3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-chlorophenyl}ethyl)-3,3,3-trifluoropropanamide
null
null
null
InChI=1S/C25H20ClF3N4O5S/c1-31-39(35,36)20-6-4-3-5-17(20)13-7-8-19(18(26)11-13)32-24(34)21-22(33-38-23(21)25(27,28)29)14-9-15(30)12-16(10-14)37-2/h3-12,31H,30H2,1-2H3,(H,32,34)
AVAUSIATRPSQKJ-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=CC(Cl)=C(NC(=O)C2=C(ON=C2C2=CC(OC)=CC(N)=C2)C(F)(F)F)C=C1
C25H20ClF3N4O5S
CNS(=O)(=O)C1=C(C=CC=C1)C1=CC(Cl)=C(NC(=O)C2=C(ON=C2C2=CC(OC)=CC(N)=C2)C(F)(F)F)C=C1
null
3-(3-amino-5-methoxyphenyl)-N-[3-chloro-2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C10H11BrFNO.ClH/c11-7-3-4-8(9(12)6-7)10(14)2-1-5-13;/h3-4,6H,1-2,5,13H2;1H
AVAUXQXVECCEJT-UHFFFAOYSA-N
C1=CC(=C(C=C1Br)F)C(=O)CCCN.Cl
C10H12BrClFNO
C1=CC(=C(C=C1Br)F)C(=O)CCCN.Cl
4-amino-1-(4-bromo-2-fluorophenyl)butan-1-one;hydrochloride
4-amino-1-(4-bromo-2-fluorophenyl)butan-1-one hydrochloride
null
null
null
InChI=1S/C22H19Br2F3N6O3S/c1-11-6-5-7-15(33-21(34)32(3)29-30-33)13(11)10-37-17-9-14(23)12(8-16(17)35-4)18-19(36-22(25,26)27)20(24)28-31(18)2/h5-9H,10H2,1-4H3
AVAVSRHIHWQLFJ-UHFFFAOYSA-N
COC1=C(SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C(Br)C(=C1)C1=C(OC(F)(F)F)C(Br)=NN1C
C22H19Br2F3N6O3S
null
null
1-{2-[({5-bromo-4-[3-bromo-1-methyl-4-(trifluoromethoxy)-1H-pyrazol-5-yl]-2-methoxyphenyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C35H52N10O15S/c1-15(38-29(53)19(36)9-46)28(52)45-26(14-61)34(58)44-25(13-50)33(57)42-22(10-47)30(54)39-16(2)27(51)41-23(11-48)32(56)43-24(12-49)31(55)40-21(35(59)60)7-17-8-37-20-6-4-3-5-18(17)20/h3-6,8,15-16,19,21-26,37,46-50,61H,7,9-14,36H2,1-2H3,(H,38,53)(H,39,54)(H,40,55)(H,41,51)(H,42,57)(H,43,56)(H,44,58)...
AVAWASOWWSBDGN-IFZMYLGJSA-N
C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C35H52N10O15S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]propanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanoic acid
null
null
null
InChI=1S/C16H13BrFN3O2S/c1-24-3-2-16(8-19)9-22-12-4-11(18)5-13(14(12)16)23-15-20-6-10(17)7-21-15/h4-7H,2-3,9H2,1H3
AVAXGVOGDUWMAJ-UHFFFAOYSA-N
CSCCC1(COC2=CC(F)=CC(OC3=NC=C(Br)C=N3)=C12)C#N
C16H13BrFN3O2S
null
null
4-[(5-bromopyrimidin-2-yl)oxy]-6-fluoro-3-[2-(methylsulfanyl)ethyl]-2,3-dihydro-1-benzofuran-3-carbonitrile
null
null
null
InChI=1S/C17H10BrF2N5O2/c18-13-5-4-10(8-15(13)20)25-7-6-16(23-25)27-9-12-11(17(26)22-24-21)2-1-3-14(12)19/h1-8H,9H2
AVBFHGWTYMZAAK-UHFFFAOYSA-N
FC1=CC=CC(C(=O)N=[N+]=[N-])=C1COC1=NN(C=C1)C1=CC(F)=C(Br)C=C1
C17H10BrF2N5O2
null
null
2-({[1-(4-bromo-3-fluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-fluorobenzoyl azide
null
null
null
InChI=1S/C12H25NO12S/c14-3-5-9(19)6(16)1-13(5)2-7(17)12(25-26(22,23)24)11(21)10(20)8(18)4-15/h5-12,14-21H,1-4H2,(H,22,23,24)/t5-,6-,7-,8+,9-,10+,11-,12-/m1/s1
AVBFSHIGFAGQOM-JGZJKUPSSA-N
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO
C12H25NO12S
C1C(C(C(N1CC(C(C(C(C(CO)O)O)O)OS(=O)(=O)O)O)CO)O)O
[(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate
{[(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl]oxy}sulfonic acid
{"alternativeparents":["CHEMONTID:0003449","CHEMONTID:0001540","CHEMONTID:0003456","CHEMONTID:0000503","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONT...
null
null
InChI=1S/C23H26ClN3O4S2/c1-12(2)31-17(15-7-5-6-8-16(15)24)11-30-23-18(21(29)27-14(4)20(25)28)13(3)19(33-23)22-26-9-10-32-22/h5-10,12,14,17H,11H2,1-4H3,(H2,25,28)(H,27,29)
AVBGLSFWSOSOJU-UHFFFAOYSA-N
CC(C)OC(COC1=C(C(=O)NC(C)C(N)=O)C(C)=C(S1)C1=NC=CS1)C1=C(Cl)C=CC=C1
C23H26ClN3O4S2
null
null
2-({2-[2-(2-chlorophenyl)-2-(propan-2-yloxy)ethoxy]-4-methyl-5-(1,3-thiazol-2-yl)thiophen-3-yl}formamido)propanamide
null
null
null
InChI=1S/C17H17N3O2/c1-4-21-15-9-13(6-5-11(15)2)17-19-16(20-22-17)14-7-8-18-10-12(14)3/h5-10H,4H2,1-3H3
AVBIPPNSQATLGW-UHFFFAOYSA-N
CCOC1=C(C=CC(=C1)C2=NC(=NO2)C3=C(C=NC=C3)C)C
C17H17N3O2
CCOC1=C(C=CC(=C1)C2=NC(=NO2)C3=C(C=NC=C3)C)C
5-(3-ethoxy-4-methylphenyl)-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole
4-[5-(3-ethoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-3-methylpyridine
null
null
null
InChI=1S/C19H18ClF6N5O8S2/c1-4-37-13(32)14(38-15(33)17(2,35)19(24,25)26)39-16(34)29-11-9(41(3)36)12(40-27)30-31(11)10-8(20)5-7(6-28-10)18(21,22)23/h5-6,14,35H,4,27H2,1-3H3,(H,29,34)
AVBKLLJLWPJITK-UHFFFAOYSA-N
CCOC(=O)C(OC(=O)NC1=C(C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)[S](C)=O)OC(=O)C(C)(O)C(F)(F)F
C19H18ClF6N5O8S2
null
null
1-({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-methanesulfinyl-1H-pyrazol-5-yl]carbamoyl}oxy)-2-ethoxy-2-oxoethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
null
null
null
InChI=1S/C29H29F2N3O5/c1-16-11-25(39-28(36)29(2,3)4)26(27(16)35)24(33-5)14-21(20-10-9-18(30)13-23(20)31)22(15-32)17-7-6-8-19(12-17)34(37)38/h6-10,12-13,16,21-22H,11,14H2,1-5H3
AVBMQZHGSIBLBT-UHFFFAOYSA-N
CN=C(CC(C(C#N)C1=CC(=CC=C1)[N](=O)=O)C1=C(F)C=C(F)C=C1)C1=C(CC(C)C1=O)OC(=O)C(C)(C)C
C29H29F2N3O5
null
null
2-[4-cyano-3-(2,4-difluorophenyl)-1-(methylimino)-4-(3-nitrophenyl)butyl]-4-methyl-3-oxocyclopent-1-en-1-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C28H32O3/c1-5-16-13-20(19-9-7-18(8-10-19)15(3)4)14-17(6-2)23(16)26-27(29)24-21-11-12-22(31-21)25(24)28(26)30/h7-10,13-15,21-22,24-25,29H,5-6,11-12H2,1-4H3
AVBMTEVKHSRQOI-UHFFFAOYSA-N
CCC1=CC(=CC(CC)=C1C1=C(O)C2C3CCC(O3)C2C1=O)C1=CC=C(C=C1)C(C)C
C28H32O3
null
null
4-[3,5-diethyl-4'-(propan-2-yl)-[1,1'-biphenyl]-4-yl]-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C19H16N4O5/c1-12-8-9-13(10-20-12)22-17(24)16-15(28-19(26)27-2)11-21-23(18(16)25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,24)
AVBTYUBIMLHMMY-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)NC2=CN=C(C)C=C2)C(=O)N(N=C1)C1=CC=CC=C1
C19H16N4O5
null
null
methyl 5-[(6-methylpyridin-3-yl)carbamoyl]-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C30H24F5N5O3/c1-3-14-43-36-27(19-6-4-7-21(15-19)30(33,34)35)20-12-13-26(23(16-20)18-10-11-18)42-17-24-22(28(31)32)8-5-9-25(24)40-29(41)39(2)37-38-40/h1,4-9,12-13,15-16,18,28H,10-11,14,17H2,2H3
AVBXDHXABVWIPN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC#C)C2=CC(=CC=C2)C(F)(F)F)C2CC2)C(=CC=C1)C(F)F
C30H24F5N5O3
null
null
1-{2-[(2-cyclopropyl-4-{[(prop-2-yn-1-yloxy)imino][3-(trifluoromethyl)phenyl]methyl}phenoxy)methyl]-3-(difluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H32N4O4/c1-6-21-15-22(18(4)36-21)20-12-13-26(23(14-20)19-10-11-19)34-16-24-25(32-28(33)31(5)29-30-32)8-7-9-27(24)35-17(2)3/h7-9,12-15,17,19H,6,10-11,16H2,1-5H3
AVBYFCADSKQZPR-UHFFFAOYSA-N
CCC1=CC(=C(C)O1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C28H32N4O4
null
null
1-(2-{[2-cyclopropyl-4-(5-ethyl-2-methylfuran-3-yl)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/C20H20N4O2S/c1-23(2)9-10-24-12-13(14-7-8-21-20(26)18(14)24)11-17-19(25)22-15-5-3-4-6-16(15)27-17/h3-8,11-12H,9-10H2,1-2H3,(H,21,26)(H,22,25)
AVBYKXFGUPGQPV-UHFFFAOYSA-N
CN(C)CCN1C=C(C=C2SC3=CC=CC=C3NC2=O)C2=C1C(=O)NC=C2
C20H20N4O2S
null
null
2-({1-[2-(dimethylamino)ethyl]-7-oxo-1H,6H,7H-pyrrolo[2,3-c]pyridin-3-yl}methylidene)-3,4-dihydro-2H-1,4-benzothiazin-3-one
null
null
null
InChI=1S/C20H17BrCl2FN3/c1-4-17-18(14-7-6-13(22)8-11(14)3)20(27(5-2)26-17)25-19-15(23)9-12(21)10-16(19)24/h4,6-10,25H,1,5H2,2-3H3
AVCCWOSXLYMHMD-UHFFFAOYSA-N
CCN1N=C(C=C)C(=C1NC1=C(Cl)C=C(Br)C=C1F)C1=C(C)C=C(Cl)C=C1
C20H17BrCl2FN3
null
null
N-(4-bromo-2-chloro-6-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-ethenyl-1-ethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C26H22N4O2S/c1-17-3-13-25(31)23(15-17)29-27-19-5-9-21(10-6-19)33-22-11-7-20(8-12-22)28-30-24-16-18(2)4-14-26(24)32/h3-16,31-32H,1-2H3
AVCGEBXDGCUKRJ-UHFFFAOYSA-N
CC1=CC(N=NC2=CC=C(SC3=CC=C(C=C3)N=NC3=C(O)C=CC(C)=C3)C=C2)=C(O)C=C1
C26H22N4O2S
null
null
2-{2-[4-({4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]phenyl}sulfanyl)phenyl]diazen-1-yl}-4-methylphenol
null
null
null
InChI=1S/C82H139N27O36S5/c1-28(90-50(120)20-87-69(131)43(23-146)100-79(141)61(41(14)116)108-72(134)46(26-149)99-70(132)44(24-147)97-52(122)18-84-48(118)16-83)63(125)86-22-54(124)102-57(37(10)112)81(143)109-60(40(13)115)77(139)95-33(6)68(130)105-58(38(11)113)76(138)94-31(4)65(127)92-30(3)64(126)93-32(5)67(129)103-55(35(...
AVCKKTOVUUOJQO-PNCDIHOESA-N
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)...
C82H139N27O36S5
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-(2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-{2-[(2S)-2-{2-[(2R)-2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[2-(2-aminoacetamido)acetamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]a...
null
null
null
InChI=1S/C11H14ClN3O4S/c12-7-4-5-8(9(16)10(7)20(13,18)19)15-11(17)14-6-2-1-3-6/h4-6,16H,1-3H2,(H2,13,18,19)(H2,14,15,17)
AVCKTWYHWOPPIM-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(Cl)C=CC(NC(=O)NC2CCC2)=C1O
C11H14ClN3O4S
NS(=O)(=O)C1=C(Cl)C=CC(NC(=O)NC2CCC2)=C1O
1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-cyclobutylurea
1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-cyclobutylurea
{"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0004233","CHEMONTID:0002770","CHEMONTID:0001099","CHEMONTID:0004647","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0003137","CHEMONTID:0000517","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ca":1,"cn":1,"ep":2,"jp":1,"us":2,"wo":1}
null
InChI=1S/C22H19N3O4S/c1-14-2-4-15(5-3-14)20-13-21(19-12-17(26)8-11-22(19)27)25(24-20)16-6-9-18(10-7-16)30(23,28)29/h2-13,26-27H,1H3,(H2,23,28,29)
AVCKXXFMICNVSR-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=NN(C(=C2)C3=C(C=CC(=C3)O)O)C4=CC=C(C=C4)S(=O)(=O)N
C22H19N3O4S
CC1=CC=C(C=C1)C2=NN(C(=C2)C3=C(C=CC(=C3)O)O)C4=CC=C(C=C4)S(=O)(=O)N
4-[5-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
4-[5-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
null
null
null
InChI=1S/C20H16N4O3/c1-25-16-9-15(8-13-4-2-3-5-14(13)11-21)23-17(10-16)19-22-12-18-20(24-19)27-7-6-26-18/h2-5,9-10,12H,6-8H2,1H3
AVCNSVZCBFXIFS-UHFFFAOYSA-N
COC1=CC(CC2=C(C=CC=C2)C#N)=NC(=C1)C1=NC=C2OCCOC2=N1
C20H16N4O3
null
null
2-[(6-{6H,7H-[1,4]dioxino[2,3-d]pyrimidin-2-yl}-4-methoxypyridin-2-yl)methyl]benzonitrile
null
null
null
InChI=1S/C24H21Cl2F3N4O3/c1-4-6-14-7-5-8-19(33-23(34)32(3)30-31-33)16(14)11-35-20-9-13(2)15(10-18(20)25)21-17(24(27,28)29)12-36-22(21)26/h5,7-10,12H,4,6,11H2,1-3H3
AVCOTNVWLWMYSF-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(C)=C(C=C1Cl)C1=C(Cl)OC=C1C(F)(F)F
C24H21Cl2F3N4O3
null
null
1-[2-({2-chloro-4-[2-chloro-4-(trifluoromethyl)furan-3-yl]-5-methylphenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C59H40N2/c1-5-19-42(20-6-1)58(43-21-7-2-8-22-43)53-29-15-13-27-49(53)51-34-31-47(39-55(51)58)61(46-33-36-57-41(38-46)18-17-37-60-57)48-32-35-52-50-28-14-16-30-54(50)59(56(52)40-48,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-40H
AVCPYXKMWDTOCB-UHFFFAOYSA-N
C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC2=C(C=C1)N=CC=C2)C1=CC=CC=C1
C59H40N2
C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC2=C(C=C1)N=CC=C2)C1=CC=CC=C1
null
N,N-bis(9,9-diphenyl-9H-fluoren-2-yl)quinolin-6-amine
null
null
null
InChI=1S/C19H15ClF3NO2/c20-10-18(25)26-7-6-14(12-4-2-1-3-5-12)15(11-24)13-8-16(21)19(23)17(22)9-13/h1-5,8-9,14-15H,6-7,10H2/t14-,15+/m1/s1
AVCRGVGONGURMV-PVRQQBJHSA-N
FC1=CC(=CC(F)=C1F)[C@H](C#N)[C@H](CCOC(=O)CCl)C1=CC=CC=C1
C19H15ClF3NO2
null
null
(3S,4R)-4-cyano-3-phenyl-4-(3,4,5-trifluorophenyl)butyl 2-chloroacetate
null
null
null
InChI=1S/C26H46O6/c1-8-10-22(32-26(28)19(4)5)17-24(29-7)16-20(6)15-23-12-9-11-21(31-23)13-14-30-25(27)18(2)3/h9,11,18-24H,8,10,12-17H2,1-7H3/t20-,21-,22+,23+,24+/m1/s1
AVCRXECAXSCSDT-DJCPXJLLSA-N
CCC[C@@H](C[C@H](C[C@H](C)C[C@@H]1CC=C[C@H](CCOC(=O)C(C)C)O1)OC)OC(=O)C(C)C
C26H46O6
CCCC(CC(CC(C)CC1CC=CC(O1)CCOC(=O)C(C)C)OC)OC(=O)C(C)C
2-[(2R,6S)-2-[(2S,4S,6S)-4-methoxy-2-methyl-6-(2-methylpropanoyloxy)nonyl]-3,6-dihydro-2H-pyran-6-yl]ethyl 2-methylpropanoate
(4S,6S,8S)-6-methoxy-8-{[(2R,6S)-6-{2-[(2-methylpropanoyl)oxy]ethyl}-3,6-dihydro-2H-pyran-2-yl]methyl}nonan-4-yl 2-methylpropanoate
{"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000086","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substit...
null
null
InChI=1S/C19H22Cl2FN3O5S/c1-3-5-9-25-19(27)15(18(26)23-12-7-8-13(20)14(22)11-12)16(17(21)24-25)30-31(28,29)10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,23,26)
AVCSWRUNADXBCP-UHFFFAOYSA-N
CCCCN1N=C(Cl)C(O[S](=O)(=O)CCCC)=C(C(=O)NC2=CC(F)=C(Cl)C=C2)C1=O
C19H22Cl2FN3O5S
null
null
1-butyl-3-chloro-5-[(4-chloro-3-fluorophenyl)carbamoyl]-6-oxo-1,6-dihydropyridazin-4-yl butane-1-sulfonate
null
null
null
InChI=1S/C50H85N11O13S/c1-26(2)22-33(52)43(66)58-37(23-27(3)4)46(69)59-38(24-28(5)6)48(71)61-41(30(8)62)49(72)60-39(25-31-13-15-32(63)16-14-31)47(70)56-35(19-21-75-9)44(67)54-29(7)42(65)55-34(12-10-11-20-51)45(68)57-36(50(73)74)17-18-40(53)64/h13-16,26-30,33-39,41,62-63H,10-12,17-25,51-52H2,1-9H3,(H2,53,64)(H,54,67)(H,...
AVCVPJSSGCZMQU-XOWARSLTSA-N
CSCC[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C50H85N11O13S
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido]propanamido]hexanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C28H26N3.2C16H16N3.Ir/c1-2-9-18(8-1)20-16-23(19-10-3-4-11-19)27-24(17-20)30-28-22-13-7-15-29-26(22)21-12-5-6-14-25(21)31(27)28;2*17-12-14-6-8-16(9-7-14)19-11-10-18(13-19)15-4-2-1-3-5-15;/h5-7,12,14-19H,1-4,8-11H2;2*6-8,10-11,15H,1-5H2;/q-1;2*-3;+7
AVCZMDCUARXMLW-UHFFFAOYSA-N
C1=CN([C--]2=[Ir+7]34([C-]5=CC=NC6=C5C5=[N]3C3=CC(=CC(C7CCCC7)=C3N5C3=CC=CC=C63)C3CCCC3)(=[C--]3N(C5CCCCC5)C=CN3C3=CC=C(C=[C-]43)C#N)[C-]3=CC(=CC=C3N12)C#N)C1CCCCC1
C60H58IrN9
null
null
10',10''-dicyano-5',5''-dicyclohexyl-4,6-dicyclopentyl-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,7':3,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1(21),1'(12'),1''(12''),2,3',3'',4,6,6'(22),6''(22),8',8'',9,10',10'',11,13,15(20),16,18-icosaene-22,22,22,22,22,22,...
null
null
null
InChI=1S/C10H11NO4S2/c1-5-4-7-9(16-10(12)15-7)6(2)8(5)11-17(3,13)14/h4,11H,1-3H3
AVDGUDRMZWLXQW-UHFFFAOYSA-N
CC1=C(N[S](C)(=O)=O)C(C)=C2SC(=O)OC2=C1
C10H11NO4S2
CC1=CC2=C(C(=C1NS(=O)(=O)C)C)SC(=O)O2
N-(4,6-dimethyl-2-oxo-1,3-benzoxathiol-5-yl)methanesulfonamide
N-(4,6-dimethyl-2-oxo-2H-1,3-benzoxathiol-5-yl)methanesulfonamide
null
null
null
InChI=1S/C25H19FN2S/c26-23-11-7-21(8-12-23)9-13-24-14-15-25(29-24)22(18-28-17-16-27-19-28)10-6-20-4-2-1-3-5-20/h1-5,7-8,10-12,14-17,19H,6,18H2
AVDIOQUZJCYDAD-UHFFFAOYSA-N
FC1=CC=C(C=C1)C#CC1=CC=C(S1)C(CN1C=CN=C1)=CCC1=CC=CC=C1
C25H19FN2S
FC1=CC=C(C=C1)C#CC1=CC=C(S1)C(CN1C=CN=C1)=CCC1=CC=CC=C1
null
1-(2-{5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl}-4-phenylbut-2-en-1-yl)-1H-imidazole
null
null
null
InChI=1S/C22H11BrClF2N3O2S2/c23-13-6-11(16-2-1-14(25)8-17(16)26)5-12(7-13)18-19(30)28-3-4-32-22(28)29(20(18)31)10-15-9-27-21(24)33-15/h1-9H,10H2
AVDMUSDKAJZENA-UHFFFAOYSA-N
FC1=CC(F)=C(C=C1)C1=CC(Br)=CC(=C1)[C-]1C(=O)N2C=CSC2=[N+](CC2=CN=C(Cl)S2)C1=O
C22H11BrClF2N3O2S2
null
null
6-{5-bromo-2',4'-difluoro-[1,1'-biphenyl]-3-yl}-8-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C18H18ClN3O3/c19-17-14(9-4-5-9)22(11-2-1-3-11)18(25)13(21-17)16(24)12(8-20)15(23)10-6-7-10/h9-11,23H,1-7H2
AVDOOHNHPHBIRA-UHFFFAOYSA-N
OC(C1CC1)=C(C#N)C(=O)C1=NC(Cl)=C(C2CC2)N(C2CCC2)C1=O
C18H18ClN3O3
null
null
2-(6-chloro-4-cyclobutyl-5-cyclopropyl-3-oxo-3,4-dihydropyrazine-2-carbonyl)-3-cyclopropyl-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C59H37N3/c1-3-15-40(16-4-1)61(41-17-5-2-6-18-41)43-32-34-56-52(36-43)54-37-60-55-26-14-13-25-51(55)59(54)62(56)42-30-27-38(28-31-42)39-29-33-47-46-21-9-12-24-50(46)58(53(47)35-39)57-48-22-10-7-19-44(48)45-20-8-11-23-49(45)57/h1-37H
AVDPEBXLFRBWJB-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2N(C3=C4C=CC=CC4=NC=C3C2=C1)C1=CC=C(C=C1)C1=CC=C2C3=CC=CC=C3C(C2=C1)=C1C2=CC=CC=C2C2=CC=CC=C12
C59H37N3
null
null
11-(4-{[9,9'-bifluorenyliden]-2-yl}phenyl)-N,N-diphenyl-11H-indolo[3,2-c]quinolin-8-amine
null
null
null
InChI=1S/C24H26Cl2F3NS2/c1-4-8-17(15-16(2)3)32-22(13-14-31-23-19(25)10-7-11-20(23)26)30-21-12-6-5-9-18(21)24(27,28)29/h5-7,9-14,16-17H,4,8,15H2,1-3H3/b14-13+,30-22?
AVDQCYZSTXBJEV-BLJOYMGTSA-N
CCCC(CC(C)C)SC(\C=C\SC1=C(Cl)C=CC=C1Cl)=NC1=C(C=CC=C1)C(F)(F)F
C24H26Cl2F3NS2
null
null
(2E)-3-[(2,6-dichlorophenyl)sulfanyl]-1-[(2-methylheptan-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null