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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/C28H38O2PSi.C26H30O3P.Fe/c1-11-22-12-13-25(28(22)32(8,9)10)31(23-14-18(2)26(29-6)19(3)15-23)24-16-20(4)27(30-7)21(5)17-24;1-8-20-9-10-24(23(20)15-27)30(21-11-16(2)25(28-6)17(3)12-21)22-13-18(4)26(29-7)19(5)14-22;/h12-17H,11H2,1-10H3;9-15H,8H2,1-7H3;/q2*-1;+2
AUKXLBFDBXWWBT-UHFFFAOYSA-N
C1(OC)=C(C)C=C(C=C1C)P([C-]12[CH]3=[CH]4[Fe++]13135678[C]9(=[C]1([Si](C)(C)C)[C-]3(P(C1=CC(=C(C(=C1)C)OC)C)C1=CC(=C(C(=C1)C)OC)C)[CH]5=[CH]69)CC)C1=CC(=C(OC)C(=C1)C)C.C(C)[C]47=[C]28C=O
C54H68FeO5P2Si
null
null
6,6'-bis[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]-3,4'-diethyl-2-formyl-5'-(trimethylsilyl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C18H24O7/c1-21-17(19)14(18(20)22-2)12-15(13-8-4-3-5-9-13)24-25-16-10-6-7-11-23-16/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3/t15-,16-/m0/s1
AUKXQYDOISQPMG-MNSHXRSISA-N
COC(=O)C(C[C@H](OO[C@H]1CCCCO1)C1=CC=CC=C1)C(=O)OC
C18H24O7
null
null
1,3-dimethyl 2-[(2S)-2-[(2S)-oxan-2-ylperoxy]-2-phenylethyl]propanedioate
null
null
null
InChI=1S/C25H23F6NO4/c1-22(2)16-11-14(23(34,24(26,27)28)25(29,30)31)6-7-18(16)32-21-15-10-13(5-9-20(33)35-3)4-8-19(15)36-12-17(21)22/h4-11,17,21,32,34H,12H2,1-3H3/b9-5+
AUKYKFDKINEKMS-WEVVVXLNSA-N
[H]C12NC3=CC=C(C=C3C(C)(C)C1([H])COC1=CC=C(\C=C\C(=O)OC)C=C21)C(O)(C(F)(F)F)C(F)(F)F
C25H23F6NO4
[H]C12NC3=CC=C(C=C3C(C)(C)C1([H])COC1=CC=C(C=CC(=O)OC)C=C21)C(O)(C(F)(F)F)C(F)(F)F
null
methyl (2E)-3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-12,12-dimethyl-5a,11,11a,12-tetrahydro-5H-10-oxa-5-azatetraphen-7-yl]prop-2-enoate
null
{"ca":1,"ep":2,"us":3,"wo":2}
null
InChI=1S/C44H75N15O12/c1-6-24(4)35(43(69)57-33(20-61)44(70)71)59-42(68)34(23(2)3)58-41(67)32(19-60)56-39(65)30(12-8-10-14-46)54-40(66)31(16-27-18-49-22-51-27)55-38(64)29(11-7-9-13-45)53-36(62)25(5)52-37(63)28(47)15-26-17-48-21-50-26/h17-18,21-25,28-35,60-61H,6-16,19-20,45-47H2,1-5H3,(H,48,50)(H,49,51)(H,52,63)(H,53,62)...
AUKYQOQMFMOMJL-WYVDSDNQSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CN=CN1)C(C)C)C(=O)N[C@@H](CO)C(O)=O
C44H75N15O12
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido]hexanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-methylpentanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C38H38N4O6/c1-41-22-10-16-30(34(41)44)33(43)39-27-19-23-42(24-20-27)35(45)29-18-21-38(26-13-6-3-7-14-26,31-17-9-8-15-28(29)31)37(48)40-32(36(46)47)25-11-4-2-5-12-25/h2-17,22,27,29,32H,18-21,23-24H2,1H3,(H,39,43)(H,40,48)(H,46,47)/t29-,32-,38+/m0/s1
AULBWCFDMXPPSZ-VSGLXVAPSA-N
CN1C=CC=C(C(=O)NC2CCN(CC2)C(=O)[C@H]2CC[C@@](C(=O)N[C@H](C(O)=O)C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C23)C1=O
C38H38N4O6
CN1C=CC=C(C(=O)NC2CCN(CC2)C(=O)C2CCC(C(=O)NC(C(O)=O)C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C23)C1=O
(2S)-2-[[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-2-phenylacetic acid
(2S)-2-{[(1R,4S)-4-[4-(1-methyl-2-oxo-1,2-dihydropyridine-3-amido)piperidine-1-carbonyl]-1-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]formamido}-2-phenylacetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004148","CHEMONTID:0000048","CHEMONTID:0002363","CHEMONTID:0000335","CHEMONTID:0002253","CHEMONTID:0000367","CHEMONTID:0001160","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004176","CHEMONTID:0002452","CHEMONTID:000...
{"us":2}
null
InChI=1S/C24H21BrFN3O/c1-29(2)14-16-8-10-18(13-20(16)26)27-23(15-6-4-3-5-7-15)22-19-11-9-17(25)12-21(19)28-24(22)30/h3-13,27H,14H2,1-2H3,(H,28,30)
AULCPQSCUQEIQK-UHFFFAOYSA-N
CN(C)CC1=C(F)C=C(NC(=C2C(=O)NC3=CC(Br)=CC=C23)C2=CC=CC=C2)C=C1
C24H21BrFN3O
null
null
6-bromo-3-[({4-[(dimethylamino)methyl]-3-fluorophenyl}amino)(phenyl)methylidene]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C26H23N5O6S2/c1-29-39(35,36)20-6-4-3-5-19(20)14-7-9-17(10-8-14)30-26(34)21-22(31-38-23(21)25(28)33)15-11-16(24(27)32)13-18(12-15)37-2/h3-13,29H,1-2H3,(H2,27,32)(H2,28,33)(H,30,34)
AULGZSYBZABSGI-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=CC=C(NC(=O)C2=C(SN=C2C2=CC(=CC(OC)=C2)C(N)=O)C(N)=O)C=C1
C26H23N5O6S2
CNS(=O)(=O)C1=C(C=CC=C1)C1=CC=C(NC(=O)C2=C(SN=C2C2=CC(=CC(OC)=C2)C(N)=O)C(N)=O)C=C1
null
3-(3-carbamoyl-5-methoxyphenyl)-N4-[2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-1,2-thiazole-4,5-dicarboxamide
null
null
null
InChI=1S/C28H34N6O3/c1-18(22-10-8-9-11-23(22)34-26(36-6)31-33(5)27(34)35)29-30-24(19-12-13-19)25(32-37-7)20-14-16-21(17-15-20)28(2,3)4/h8-11,14-17,19H,12-13H2,1-7H3/b29-18+,30-24+,32-25+
AULMFBJFAMWVGT-CQYXYRTBSA-N
CO\N=C(\C(=N\N=C(/C)C1=C(C=CC=C1)N1C(=O)N(C)N=C1OC)\C1CC1)/C1=CC=C(C=C1)C(C)(C)C
C28H34N6O3
CON=C(C(=NN=C(C)C1=C(C=CC=C1)N1C(=O)N(C)N=C1OC)C1CC1)C1=CC=C(C=C1)C(C)(C)C
null
4-{2-[(1E)-1-[(E)-2-[(2E)-2-(4-tert-butylphenyl)-1-cyclopropyl-2-(methoxyimino)ethylidene]hydrazin-1-ylidene]ethyl]phenyl}-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C17H12F3N5O3S/c1-4-10-5-6-13(28-16-21-7-11(8-22-16)29(3,26)27)14(23-10)12-9-25(2)24-15(12)17(18,19)20/h1,5-9H,2-3H3
AULMVDYHOJBCOJ-UHFFFAOYSA-N
CN1C=C(C(=N1)C(F)(F)F)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=CC(=N1)C#C
C17H12F3N5O3S
null
null
2-({6-ethynyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridin-3-yl}oxy)-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C20H18F4N6O/c1-10-8-25-26-9-13(10)18-27-20(29-28-18)30-6-2-3-12(19(30)31)7-11-4-5-14(21)16(22)15(11)17(23)24/h4-5,8-9,12,17H,2-3,6-7H2,1H3,(H,27,28,29)/t12-/m1/s1
AULMYIOVRJIQOV-GFCCVEGCSA-N
CC1=CN=NC=C1C2=NC(=NN2)N3CCC[C@@H](C3=O)CC4=C(C(=C(C=C4)F)F)C(F)F
C20H18F4N6O
CC1=CN=NC=C1C2=NC(=NN2)N3CCCC(C3=O)CC4=C(C(=C(C=C4)F)F)C(F)F
(3R)-3-[[2-(difluoromethyl)-3,4-difluorophenyl]methyl]-1-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-2-one
(3R)-3-{[2-(difluoromethyl)-3,4-difluorophenyl]methyl}-1-[5-(5-methylpyridazin-4-yl)-4H-1,2,4-triazol-3-yl]piperidin-2-one
null
null
null
InChI=1S/C22H14ClF2NO6S/c23-15-5-11-6-19(20(15)27)33(29,30)26-18-7-14(16(24)8-17(18)25)13-3-1-2-10-4-12(32-21(10)13)9-31-22(11)28/h1-3,5-8,12,26-27H,4,9H2
AULQFPQKKORHNN-UHFFFAOYSA-N
C1C2COC(=O)C3=CC(=C(C(=C3)Cl)O)S(=O)(=O)NC4=C(C=C(C(=C4)C5=CC=CC1=C5O2)F)F
C22H14ClF2NO6S
C1C2COC(=O)C3=CC(=C(C(=C3)Cl)O)S(=O)(=O)NC4=C(C=C(C(=C4)C5=CC=CC1=C5O2)F)F
15-chloro-21,23-difluoro-16-hydroxy-18,18-dioxo-8,11-dioxa-18lambda6-thia-19-azapentacyclo[18.3.1.16,9.113,17.02,7]hexacosa-1(24),2,4,6,13(25),14,16,20,22-nonaen-12-one
15-chloro-21,23-difluoro-16-hydroxy-8,11-dioxa-18λ⁶-thia-19-azapentacyclo[18.3.1.1⁶,⁹.1¹³,¹⁷.0²,⁷]hexacosa-1(23),2,4,6,13,15,17(25),20(24),21-nonaene-12,18,18-trione
null
null
null
InChI=1S/C18H18BClN2O3/c1-17(2)18(3,4)25-19(24-17)11-7-8-13(20)12(10-11)15-22-14-6-5-9-21-16(14)23-15/h5-10H,1-4H3
AULQOBOXNHYEMK-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)Cl)C3=NC4=C(O3)N=CC=C4
C18H18BClN2O3
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)Cl)C3=NC4=C(O3)N=CC=C4
2-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
2-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
{"alternativeParents":["CHEMONTID:0002118","CHEMONTID:0001099","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002225","CHEMONTID:0001369","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001370","CHEMONTID:0001516","CHEMONTID:000415...
null
null
InChI=1S/C26H33NO2S2/c1-19-9-12-23(18-24(19)28-5)30-16-14-25(31-15-13-20-10-11-20)27-21-7-6-8-22(17-21)29-26(2,3)4/h6-9,12,14,16-18,20H,10-11,13,15H2,1-5H3/b16-14+,27-25?
AULQYRIFSGWQJE-NZOJDSSBSA-N
COC1=C(C)C=CC(S\C=C\C(SCCC2CC2)=NC2=CC(OC(C)(C)C)=CC=C2)=C1
C26H33NO2S2
null
null
(2E)-N-[3-(tert-butoxy)phenyl]-1-[(2-cyclopropylethyl)sulfanyl]-3-[(3-methoxy-4-methylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C16H14N6OS/c1-10-14(22-5-3-4-17-15(22)20-10)11-6-13(24-9-11)21-12-7-18-16(23-2)19-8-12/h3-9,21H,1-2H3
AULSVOUNFGGPIV-UHFFFAOYSA-N
COC1=NC=C(NC2=CC(=CS2)C2=C(C)N=C3N=CC=CN23)C=N1
C16H14N6OS
null
null
2-methoxy-N-(4-{2-methylimidazo[1,2-a]pyrimidin-3-yl}thiophen-2-yl)pyrimidin-5-amine
null
null
null
InChI=1S/C18H20N4O2S/c1-12-17-13(11-25-12)18(24)20-14-4-2-3-5-15(14)22(17)16(23)10-21-8-6-19-7-9-21/h2-5,11,19H,6-10H2,1H3,(H,20,24)
AULXPNRBARNZKJ-UHFFFAOYSA-N
CC1=C2C(=CS1)C(=O)NC3=CC=CC=C3N2C(=O)CN4CCNCC4
C18H20N4O2S
CC1=C2C(=CS1)C(=O)NC3=CC=CC=C3N2C(=O)CN4CCNCC4
1-methyl-10-(2-piperazin-1-ylacetyl)-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
4-methyl-2-[2-(piperazin-1-yl)acetyl]-5-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3,6,10,12-pentaen-8-one
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0002313","CHEMONTID:0002516","CHEMONTID:0001336","CHEMONTID:0003357","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:000222...
{"ep":1,"fi":3,"no":1,"us":1}
null
InChI=1S/C12H9Cl2FIN3O3/c1-3-18-10(11(14)20)7(13)8(17-18)9-5(15)4-6(16)12(21)19(9)22-2/h4H,3H2,1-2H3
AUMAHFINXIILLL-UHFFFAOYSA-N
CCN1N=C(C(Cl)=C1C(Cl)=O)C1=C(F)C=C(I)C(=O)N1OC
C12H9Cl2FIN3O3
null
null
4-chloro-1-ethyl-3-(3-fluoro-5-iodo-1-methoxy-6-oxo-1,6-dihydropyridin-2-yl)-1H-pyrazole-5-carbonyl chloride
null
null
null
InChI=1S/C28H35N3O/c1-5-6-7-8-16-26(32)31-27(25-15-10-9-13-22(25)18-28(31,3)4)23-19-29-30(20-23)24-14-11-12-21(2)17-24/h9-15,17,19-20,27H,5-8,16,18H2,1-4H3
AUMBWJSTOYSNBE-UHFFFAOYSA-N
CCCCCCC(=O)N1C(C2=CN(N=C2)C2=CC(C)=CC=C2)C2=CC=CC=C2CC1(C)C
C28H35N3O
null
null
1-{3,3-dimethyl-1-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-yl}heptan-1-one
null
null
null
InChI=1S/C24H24N2O6.C6H3Cl2NO2/c27-20-15-6-7-16(12-15)21(28)19(20)22(29)17-13-25-23(14-4-2-1-3-5-14)26(24(17)30)9-8-18-31-10-11-32-18;7-3-1-2-4(8)9-5(3)6(10)11/h1-5,13,15-16,18,27H,6-12H2;1-2H,(H,10,11)
AUMGFIOFKDUSLG-UHFFFAOYSA-N
OC(=O)C1=C(Cl)C=CC(Cl)=N1.OC1=C(C(=O)C2=CN=C(N(CCC3OCCO3)C2=O)C2=CC=CC=C2)C(=O)C2CCC1C2
C30H27Cl2N3O8
null
null
3,6-dichloropyridine-2-carboxylic acid; 3-[2-(1,3-dioxolan-2-yl)ethyl]-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-phenyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H28NOS.Li/c1-15(2)21(16(3)4)20(22)19-13-9-8-10-17(19)14-23-18-11-6-5-7-12-18;/h5-7,11-13,15-16H,8-10,14H2,1-4H3;
AUMKAPAUHDFOGN-UHFFFAOYSA-N
[Li]C1CCCC(CSC2=CC=CC=C2)=C1C(=O)N(C(C)C)C(C)C
C20H28LiNOS
null
null
6-lithio-2-[(phenylsulfanyl)methyl]-N,N-bis(propan-2-yl)cyclohex-1-ene-1-carboxamide
null
null
null
InChI=1S/C23H22N2O5/c26-21-15-23(14-20(21)18-7-4-8-19(13-18)25(28)29)9-11-24(12-10-23)22(27)30-16-17-5-2-1-3-6-17/h1-8,13-14H,9-12,15-16H2
AUMKFHGHJQITFE-UHFFFAOYSA-N
O=C(OCC1=CC=CC=C1)N1CCC2(CC(=O)C(=C2)C2=CC(=CC=C2)[N](=O)=O)CC1
C23H22N2O5
null
null
benzyl 2-(3-nitrophenyl)-3-oxo-8-azaspiro[4.5]dec-1-ene-8-carboxylate
null
null
null
InChI=1S/C24H26F3NO4S2/c1-4-14-33-22(16-32-18-7-9-19(10-8-18)34-24(25,26)27)23(29)28-13-12-17-6-11-20(31-5-2)21(15-17)30-3/h1,6-11,15,22H,5,12-14,16H2,2-3H3,(H,28,29)
AUMKLBFKYVWQHW-UHFFFAOYSA-N
CCOC1=C(OC)C=C(CCNC(=O)C(COC2=CC=C(SC(F)(F)F)C=C2)SCC#C)C=C1
C24H26F3NO4S2
CCOC1=C(OC)C=C(CCNC(=O)C(COC2=CC=C(SC(F)(F)F)C=C2)SCC#C)C=C1
null
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(prop-2-yn-1-ylsulfanyl)-3-{4-[(trifluoromethyl)sulfanyl]phenoxy}propanamide
null
null
null
InChI=1S/C20H26AsO2PS2/c1-3-5-15-22-24(25,23-16-6-4-2)26-21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14H,3-6,15-16H2,1-2H3
AUMMNDJTXYVXJC-UHFFFAOYSA-N
CCCCO[P](=S)(OCCCC)S[As]1C2=CC=CC=C2C2=CC=CC=C12
C20H26AsO2PS2
CCCCOP(=S)(OCCCC)S[As]1C2=CC=CC=C2C2=CC=CC=C12
null
O,O-dibutyl {5H-benzo[b]arsindol-5-ylsulfanyl}phosphonothioate
null
null
null
InChI=1S/C25H28N6O4/c1-25(2,3)35-21(32)8-7-20(23(26)33)31-13-16-9-15(5-6-18(16)24(31)34)19-12-29-30(4)22(19)17-10-27-14-28-11-17/h5-6,9-12,14,20H,7-8,13H2,1-4H3,(H2,26,33)
AUMMUKZFJRGBKE-UHFFFAOYSA-N
CN1N=CC(=C1C1=CN=CN=C1)C1=CC=C2C(CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O)=C1
C25H28N6O4
null
null
tert-butyl 4-carbamoyl-4-{5-[1-methyl-5-(pyrimidin-5-yl)-1H-pyrazol-4-yl]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}butanoate
null
null
null
InChI=1S/C20H13F4N7O5S/c1-31(17(33)10-5-3-2-4-6-10)9-13-26-27-18(35-13)25-16(32)11-7-8-12(20(22,23)24)15(14(11)21)37(34)19-28-30-36-29-19/h2-8H,9H2,1H3,(H,25,27,32)
AUMNGTKMLMHTTO-UHFFFAOYSA-N
CN(CC1=NN=C(NC(=O)C2=C(F)C(=C(C=C2)C(F)(F)F)[S](=O)C2=NON=N2)O1)C(=O)C1=CC=CC=C1
C20H13F4N7O5S
null
null
2-fluoro-N-{5-[(N-methyl-1-phenylformamido)methyl]-1,3,4-oxadiazol-2-yl}-3-(1,2,3,5-oxatriazole-4-sulfinyl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C24H16F9N5O3S/c1-3-42-21-19(36-18-9-14(13-6-7-34-35-10-13)15(11-38(18)21)22(25,26)27)37(2)20(39)12-4-5-16(40-23(28,29)30)17(8-12)41-24(31,32)33/h4-11H,3H2,1-2H3
AUMOKOOKDJMKCK-UHFFFAOYSA-N
CCSC1=C(N=C2C=C(C3=CN=NC=C3)C(=CN12)C(F)(F)F)N(C)C(=O)C1=CC(OC(F)(F)F)=C(OC(F)(F)F)C=C1
C24H16F9N5O3S
null
null
N-[3-(ethylsulfanyl)-7-(pyridazin-4-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-N-methyl-3,4-bis(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C21H20FN7O/c1-2-27(21(30)18-5-3-4-6-19(18)29-24-11-12-25-29)13-9-17-10-14-28(26-17)20-8-7-16(22)15-23-20/h3-8,10-12,14-15H,2,9,13H2,1H3
AUMOTWAESCIQTM-UHFFFAOYSA-N
CCN(CCC1=NN(C=C1)C2=NC=C(C=C2)F)C(=O)C3=CC=CC=C3N4N=CC=N4
C21H20FN7O
CCN(CCC1=NN(C=C1)C2=NC=C(C=C2)F)C(=O)C3=CC=CC=C3N4N=CC=N4
N-ethyl-N-[2-[1-(5-fluoropyridin-2-yl)pyrazol-3-yl]ethyl]-2-(triazol-2-yl)benzamide
N-ethyl-N-{2-[1-(5-fluoropyridin-2-yl)-1H-pyrazol-3-yl]ethyl}-2-(2H-1,2,3-triazol-2-yl)benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003315","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"jp":1,"ep":1,"us":1}
null
InChI=1S/C23H17ClN2O2/c1-3-5-14-8-16(4-2)21(19(24)9-14)22-20(27)11-17(23(22)28)10-18-7-6-15(12-25)13-26-18/h4,6-9,13,17,22H,2,10-11H2,1H3
AUMQEYRSYFUFFY-UHFFFAOYSA-N
CC#CC1=CC(C=C)=C(C2C(=O)CC(CC3=CC=C(C=N3)C#N)C2=O)C(Cl)=C1
C23H17ClN2O2
null
null
6-({3-[2-chloro-6-ethenyl-4-(prop-1-yn-1-yl)phenyl]-2,4-dioxocyclopentyl}methyl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C64H36N4S/c1-4-20-45-39(15-1)40-16-2-5-21-46(40)62-61(45)65-59(60(66-62)47-22-6-3-17-41(47)50-26-12-27-51-43-19-8-10-32-56(43)69-64(50)51)37-33-35-38(36-34-37)67-53-29-13-23-44-49-25-11-24-48-42-18-7-9-28-52(42)68(63(48)49)55-31-14-30-54(67)58(55)57(44)53/h1-36H
AUMVAFBABCSZFF-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC=CC(=C12)C1=C(C=CC=C1)C1=NC2=C3C=CC=CC3=C3C=CC=CC3=C2N=C1C1=CC=C(C=C1)N1C2=C3C4=C1C=CC=C4C1=CC=CC4=C1N(C1=CC=CC=C41)C3=CC=C2
C64H36N4S
null
null
26-{4-[3-(2-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1,4-diazatriphenylen-2-yl]phenyl}-14,26-diazaheptacyclo[12.10.1.1⁶,⁹.0²,⁷.0⁸,¹³.0¹⁵,²⁰.0²¹,²⁵]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene
null
null
null
InChI=1S/C27H32F3NOS2/c1-20-13-14-24(32-2)19-25(20)33-17-15-26(34-16-7-10-21-8-4-3-5-9-21)31-23-12-6-11-22(18-23)27(28,29)30/h6,11-15,17-19,21H,3-5,7-10,16H2,1-2H3/b17-15+,31-26?
AUMVWQOKVZFKTI-MBUAYULDSA-N
COC1=CC=C(C)C(S\C=C\C(SCCCC2CCCCC2)=NC2=CC(=CC=C2)C(F)(F)F)=C1
C27H32F3NOS2
null
null
(2E)-1-[(3-cyclohexylpropyl)sulfanyl]-3-[(5-methoxy-2-methylphenyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H12ClF6N5O3/c20-10-8-27-16(28-9-10)34-12-3-1-2-11-14(12)31(15(32)17(11,33)19(24,25)26)7-6-30-5-4-13(29-30)18(21,22)23/h1-5,8-9,33H,6-7H2
AUMWNGRUWGFMRK-UHFFFAOYSA-N
OC1(C(=O)N(CCN2C=CC(=N2)C(F)(F)F)C2=C(OC3=NC=C(Cl)C=N3)C=CC=C12)C(F)(F)F
C19H12ClF6N5O3
null
null
7-[(5-chloropyrimidin-2-yl)oxy]-3-hydroxy-3-(trifluoromethyl)-1-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C32H48N2O23/c1-10(39)33-17-20(42)18(40)13(6-35)51-29(17)57-28-19(41)14(7-36)52-32(25(28)47)56-27-16(9-38)54-31(24(46)22(27)44)55-26-15(8-37)53-30(23(45)21(26)43)50-12-4-2-11(3-5-12)34(48)49/h2-5,13-32,35-38,40-47H,6-9H2,1H3,(H,33,39)/t13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,31+,...
AUMWVXPGKMCSQE-OHIPCQMRSA-N
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC4=CC=C(C=C4)[N](=O)=O)O[C@@H]3CO)O[C@@H]2CO)[C@@H]1O
C32H48N2O23
CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5=CC=C(C=C5)[N+](=O)[O-])CO)CO)CO)O)CO)O)O
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
null
null
null
InChI=1S/C27H29N5O2S/c1-7-19-15-35-25(13-28)26(19)21-11-18(5)24(12-17(21)4)34-14-22-20(16(2)3)9-8-10-23(22)32-27(33)31(6)29-30-32/h8-12,15-16H,7,14H2,1-6H3
AUMZXEGSSNBDOP-UHFFFAOYSA-N
CCC1=CSC(C#N)=C1C1=C(C)C=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C(C)=C1
C27H29N5O2S
CCC1=CSC(C#N)=C1C1=C(C)C=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C(C)=C1
null
3-(2,5-dimethyl-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(propan-2-yl)phenyl]methoxy}phenyl)-4-ethylthiophene-2-carbonitrile
null
null
null
InChI=1S/C25H34N2O5S/c1-4-7-20-26-15-17(22(30)21-18(28)13-24(2,3)14-19(21)29)23(31)27(20)16-8-5-6-9-25(12-16)32-10-11-33-25/h15-16,28H,4-14H2,1-3H3
AUNAYXCSOAZVAY-UHFFFAOYSA-N
CCCC1=NC=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N1C1CCCCC2(C1)OCCS2
C25H34N2O5S
null
null
5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3-{1-oxa-4-thiaspiro[4.6]undecan-7-yl}-2-propyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C28H46O11/c1-15(29)35-20-19(39-24(33)28(11,12)13)18(38-23(32)27(8,9)10)17(37-22(31)26(5,6)7)16(36-20)14-34-21(30)25(2,3)4/h16-20H,14H2,1-13H3/t16-,17-,18+,19-,20-/m1/s1
AUNFCWKXZIWWJR-OUUBHVDSSA-N
CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
C28H46O11
CC(=O)OC1C(C(C(C(O1)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
[(2R,3R,4S,5R,6S)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
[(2R,3R,4S,5R,6S)-6-(acetyloxy)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C28H38N2O6/c1-5-15-29(16-6-2)25(31)18-30-17-24(20-7-11-22(35-4)12-8-20)26(28(32)33)27(30)21-9-13-23(14-10-21)36-19-34-3/h7-14,24,26-27H,5-6,15-19H2,1-4H3,(H,32,33)/t24-,26-,27+/m1/s1
AUNGZTOWQUSVES-CFPIDFPRSA-N
CCCN(CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C(O)=O)C1=CC=C(OC)C=C1
C28H38N2O6
CCCN(CCC)C(=O)CN1CC(C(C1C1=CC=C(OCOC)C=C1)C(O)=O)C1=CC=C(OC)C=C1
null
(2R,3R,4S)-1-[(dipropylcarbamoyl)methyl]-2-[4-(methoxymethoxy)phenyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C20H22N4O3/c1-20(2,3)27-19(26)23-9-10-24-15(12-23)16(18(22)25)14(11-21)17(24)13-7-5-4-6-8-13/h4-8H,9-10,12H2,1-3H3,(H2,22,25)
AUNGZVMPMHIADM-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN2C(=C(C(=C2C3=CC=CC=C3)C#N)C(=O)N)C1
C20H22N4O3
CC(C)(C)OC(=O)N1CCN2C(=C(C(=C2C3=CC=CC=C3)C#N)C(=O)N)C1
tert-butyl 8-carbamoyl-7-cyano-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
tert-butyl 8-carbamoyl-7-cyano-6-phenyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
null
{"ca":1,"ep":2,"in":1,"no":1,"us":1,"wo":1}
null
InChI=1S/C21H17F6N5O2/c1-31-19(33)32(30-29-31)18-7-3-6-17(21(25,26)27)16(18)11-34-28-10-13-9-14(20(22,23)24)8-12-4-2-5-15(12)13/h3,6-10H,2,4-5,11H2,1H3
AUNHAYQMNZDDGW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=CC2=C3CCCC3=CC(=C2)C(F)(F)F)C(=CC=C1)C(F)(F)F
C21H17F6N5O2
null
null
1-methyl-4-[3-(trifluoromethyl)-2-{[({[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]methylidene}amino)oxy]methyl}phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H57N5O2S/c1-2-3-4-5-6-7-8-9-10-13-25-33(31,32)30-24-16-23-29-22-15-21-28-19-12-11-18-27-20-14-17-26/h27-30H,2-26H2,1H3
AUNHLJHKKWJWDE-UHFFFAOYSA-N
CCCCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCN
C25H57N5O2S
CCCCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCN
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]dodecane-1-sulfonamide
N-(3-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}propyl)dodecane-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004439","CHEMONTID:0003137","CHEMONTID:0002228","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents":["Organic sulfonic acid amide","Organosulfonic acid amide","Aminosulfonyl compound","Sulfonyl","Secondary aliphatic amine","Secondary amin...
{"wo":1,"us":2}
null
InChI=1S/C19H32N4O8/c24-13-14-16(26)17(18(31-14)23-4-1-15(25)21-19(23)27)30-9-3-20-2-8-28-10-5-22-6-11-29-12-7-22/h1,4,14,16-18,20,24,26H,2-3,5-13H2,(H,21,25,27)/t14-,16-,17-,18-/m1/s1
AUNXWQOYWRRHPG-VDHUWJSZSA-N
OC[C@H]1O[C@H]([C@H](OCCNCCOCCN2CCOCC2)[C@@H]1O)N1C=CC(=O)NC1=O
C19H32N4O8
null
null
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-({2-[2-(morpholin-4-yl)ethoxy]ethyl}amino)ethoxy]oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C22H25N3O3/c1-15-18(13-21(23)26)19-12-17(24-11-5-8-22(27)28)9-10-20(19)25(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,24H,5,8,11,13-14H2,1H3,(H2,23,26)(H,27,28)
AUNYZVMGQGKPEB-UHFFFAOYSA-N
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)NCCCC(=O)O)CC(=O)N
C22H25N3O3
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)NCCCC(=O)O)CC(=O)N
4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid
4-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]amino}butanoic acid
{"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0004196","CHEMONTID:0002458","CHEMONTID:0000489","CHEMONTID:0002257","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C17H13F9N4O4S2/c1-2-35(32)10-5-8(12(18)19)7-27-13(10)29-3-4-30-9(14(29)31)6-11(28-30)36(33,34)17(25,26)15(20,21)16(22,23)24/h5-7,12H,2-4H2,1H3
AUNZTYGHNRFQMF-UHFFFAOYSA-N
CC[S](=O)C1=C(N=CC(=C1)C(F)F)N1CCN2N=C(C=C2C1=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
C17H13F9N4O4S2
null
null
5-[5-(difluoromethyl)-3-(ethanesulfinyl)pyridin-2-yl]-2-(1,1,2,2,3,3,3-heptafluoropropanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C20H28O6/c1-6-9(2)18(22)25-13-7-10(3)12-8-14(21)20(5,24)16(12)17-15(13)11(4)19(23)26-17/h9,13-17,21,24H,4,6-8H2,1-3,5H3/t9?,13-,14-,15+,16-,17-,20+/m0/s1
AUOBVBZKQVWAIQ-CDDWNQLASA-N
CCC(C)C(=O)O[C@H]1CC(=C2C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)O)C
C20H28O6
CCC(C)C(=O)OC1CC(=C2CC(C(C2C3C1C(=C)C(=O)O3)(C)O)O)C
[(3aR,4S,8S,9S,9aS,9bS)-8,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylbutanoate
(3aR,4S,8S,9S,9aS,9bS)-8,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-methylbutanoate
null
null
null
InChI=1S/C16H12BrF3N6O3S2/c1-2-31(28,29)14-13(23-10-5-9(17)21-8-26(10)14)25-6-11-22-12(30-7-16(18,19)20)3-4-24(11)15(25)27/h3-6,8H,2,7H2,1H3
AUOGUSPONVUXKJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Br)N=CN12)N1C=C2N=C(SCC(F)(F)F)C=CN2C1=O
C16H12BrF3N6O3S2
null
null
7-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-2-[(2,2,2-trifluoroethyl)sulfanyl]-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C28H44BO5P/c29-35(25-7-3-1-4-8-25,26-9-5-2-6-10-26)22-13-24-11-12-27-28(23-24)34-21-19-32-17-15-30-14-16-31-18-20-33-27/h11-12,23,25-26H,1-10,14-21H2,29H3
AUOHBXDVXKCWQJ-UHFFFAOYSA-N
[H-][B+3]([H-])([H-])[P](C#CC1=CC=C2OCCOCCOCCOCCOC2=C1)(C1CCCCC1)C1CCCCC1
C28H44BO5P
null
null
dicyclohexyl[2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethynyl](trihydrogeniuide-λ¹-boranetriiumyl)-λ⁵-phosphanyl
null
null
null
InChI=1S/2C37H33N2.C18H13N2.Ir/c2*1-3-36-21-13-14-22-37(36,4-2)33-30(26-17-9-6-10-18-26)23-29(25-15-7-5-8-16-25)32-27-19-11-12-20-28(27)35-38-24-31(36)39(35)34(32)33;1-13-10-11-18(19-12-13)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20;/h2*5-12,15-19,23-24H,3-4,13-14,21-22H2,1-2H3;2-8,10-12H,1H3;/q3*-1;+3
AUOJDSBXAWVYPZ-UHFFFAOYSA-N
C1=C2C3(C(C4=C5N2C2=[N]1[Ir+3]167([C-]8=CC=CC(=C28)C5=C(C=C4C2=CC=CC=C2)C2=CC=CC=C2)[C-]2=CC=CC4=C2C2=[N]1C=C1C5(C(C8=C(N21)C4=C(C=C8C1=CC=CC=C1)C1=CC=CC=C1)(CC)CCCC5)CC)(CC)CCCC3)CC.C1=CC=C2C(=C1)N(C1=C2C=CC=[C-]61)C1=CC=C(C=[N]71)C
C92H79IrN6
null
null
null
null
null
null
InChI=1S/C45H61N3O10S2Si/c1-28(2)61(29(3)4,30(5)6)58-27-38-42-41(44(50)48(38)60(54,55)36-18-13-32(8)14-19-36)34(26-49)24-37-43(42)46(21-22-59(52,53)35-16-11-31(7)12-17-35)45(51)47(37)25-33-15-20-39(56-9)40(23-33)57-10/h11-20,23,28-30,34,38,41-42,49H,21-22,24-27H2,1-10H3/t34-,38+,41+,42+/m0/s1
AUOKNMJCJRDTAN-XBYPNEOOSA-N
CC1=CC=C(C=C1)S(=O)(=O)CCN2C3=C(C[C@H]([C@@H]4[C@H]3[C@H](N(C4=O)S(=O)(=O)C5=CC=C(C=C5)C)CO[Si](C(C)C)(C(C)C)C(C)C)CO)N(C2=O)CC6=CC(=C(C=C6)OC)OC
C45H61N3O10S2Si
CC1=CC=C(C=C1)S(=O)(=O)CCN2C3=C(CC(C4C3C(N(C4=O)S(=O)(=O)C5=CC=C(C=C5)C)CO[Si](C(C)C)(C(C)C)C(C)C)CO)N(C2=O)CC6=CC(=C(C=C6)OC)OC
(5R,5aS,8S,8aS)-3-[(3,4-dimethoxyphenyl)methyl]-5-(hydroxymethyl)-7-(4-methylphenyl)sulfonyl-1-[2-(4-methylphenyl)sulfonylethyl]-8-[tri(propan-2-yl)silyloxymethyl]-5,5a,8,8a-tetrahydro-4H-pyrrolo[3,4-e]benzimidazole-2,6-dione
(5R,5aS,8S,8aS)-3-[(3,4-dimethoxyphenyl)methyl]-5-(hydroxymethyl)-7-(4-methylbenzenesulfonyl)-1-[2-(4-methylbenzenesulfonyl)ethyl]-8-({[tris(propan-2-yl)silyl]oxy}methyl)-1H,2H,3H,4H,5H,5aH,6H,7H,8H,8aH-imidazo[4,5-e]isoindole-2,6-dione
null
null
null
InChI=1S/C5H8ClIO/c6-4-5(8)2-1-3-7/h1-4H2
AUONMDGSLNRJBK-UHFFFAOYSA-N
ClCC(=O)CCCI
C5H8ClIO
null
null
1-chloro-5-iodopentan-2-one
null
null
null
InChI=1S/C28H26Cl2N2O3S/c1-2-3-7-16-32-25(18-10-8-11-19(29)17-18)27(30)31-24(28(32)35)26(34)23-21(33)14-9-15-22(23)36-20-12-5-4-6-13-20/h4-6,8,10-13,17H,2-3,7,9,14-16H2,1H3
AUOUAJRGKQGPLW-UHFFFAOYSA-N
CCCCCN1C(=O)C(=NC(Cl)=C1C1=CC(Cl)=CC=C1)C(=O)C1=C(CCCC1=O)SC1=CC=CC=C1
C28H26Cl2N2O3S
null
null
5-chloro-6-(3-chlorophenyl)-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-1-pentyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C18H18O4/c1-4-8-13-11-15(20-2)17(16(12-13)21-3)22-18(19)14-9-6-5-7-10-14/h4-12H,1-3H3
AUOUTPUPKXSQSA-UHFFFAOYSA-N
COC1=CC(C=CC)=CC(OC)=C1OC(=O)C1=CC=CC=C1
C18H18O4
null
null
2,6-dimethoxy-4-(prop-1-en-1-yl)phenyl benzoate
null
null
null
InChI=1S/C21H14F5N7O3S/c1-10-17(29-37-18(10)19(22)23)11-6-7-16(28-13(11)8-27)35-9-12-14(33-20(34)32(2)30-31-33)4-3-5-15(12)36-21(24,25)26/h3-7,19H,9H2,1-2H3
AUOWXWGYECDLCY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=NSC(C(F)F)=C3C)C(=N2)C#N)C(OC(F)(F)F)=CC=C1
C21H14F5N7O3S
null
null
3-[5-(difluoromethyl)-4-methyl-1,2-thiazol-3-yl]-6-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}pyridine-2-carbonitrile
null
null
null
InChI=1S/C26H41NO3/c1-7-20-22(16-29-19-14-12-18(13-15-19)26(4,5)6)27-24(17-10-11-17)21(8-2)25(20)30-23(28)9-3/h17-19H,7-16H2,1-6H3
AUOYVQBJLTWBAL-UHFFFAOYSA-N
CCC(=O)OC1=C(CC)C(COC2CCC(CC2)C(C)(C)C)=NC(C2CC2)=C1CC
C26H41NO3
null
null
2-{[(4-tert-butylcyclohexyl)oxy]methyl}-6-cyclopropyl-3,5-diethylpyridin-4-yl propanoate
null
null
null
InChI=1S/C26H33ClN4O7/c1-6-35-14-17(15-36-7-2)31-22(16-10-11-19(37-8-3)20(12-16)38-9-4)24(27)29-21(26(31)34)23(32)18-13-28-30(5)25(18)33/h10-13,17,33H,6-9,14-15H2,1-5H3
AUOYVUVGTLJDSP-UHFFFAOYSA-N
CCOCC(COCC)N1C(=O)C(=NC(Cl)=C1C1=CC(OCC)=C(OCC)C=C1)C(=O)C1=C(O)N(C)N=C1
C26H33ClN4O7
null
null
5-chloro-6-(3,4-diethoxyphenyl)-1-(1,3-diethoxypropan-2-yl)-3-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C14H26O6S/c1-7-21-12-9(15)11-10(8(2)18-12)19-13(3,16-5)14(4,17-6)20-11/h8-12,15H,7H2,1-6H3/t8-,9+,10-,11-,12-,13+,14+/m0/s1
AUPHFVZCBLVPLC-WWRXHXRLSA-N
CCS[C@H]1[C@@H]([C@H]2[C@H]([C@@H](O1)C)O[C@@]([C@](O2)(C)OC)(C)OC)O
C14H26O6S
CCSC1C(C2C(C(O1)C)OC(C(O2)(C)OC)(C)OC)O
(2R,3R,4aS,5S,7S,8R,8aS)-7-ethylsulfanyl-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
(2R,3R,4aS,5S,7S,8R,8aS)-7-(ethylsulfanyl)-2,3-dimethoxy-2,3,5-trimethyl-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-8-ol
{"alternativeParents":["CHEMONTID:0002011","CHEMONTID:0004472","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0001313","CHEMONTID:0002131","CHEMONTID:0001661","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002205","intermediateNodes":["CHEMONTID:0002105"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C20H24F2N8O3S2/c1-6-13-10-23-30(16(13)33-17(21)22)18(34-5)24-25-19(32-4)35-11-14-12(2)8-7-9-15(14)29-20(31)28(3)26-27-29/h7-10,17H,6,11H2,1-5H3
AUPJQSALFNJFOX-UHFFFAOYSA-N
CCC1=C(OC(F)F)N(N=C1)C(SC)=NN=C(OC)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C20H24F2N8O3S2
null
null
1-[2-({[(2-{[5-(difluoromethoxy)-4-ethyl-1H-pyrazol-1-yl](methylsulfanyl)methylidene}hydrazin-1-ylidene)(methoxy)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H28FN3O4/c1-5-13-30-27-22(19-14-18(24)12-11-16(19)3)20(6-2)26-31-15-17-9-7-8-10-21(17)25-23(28)29-4/h7-12,14H,5-6,13,15H2,1-4H3,(H,25,28)/b26-20+,27-22+
AUPJXYKNEQTBBZ-XRVOMJKQSA-N
CCCO\N=C(\C(\CC)=N\OCC1=C(NC(=O)OC)C=CC=C1)/C1=C(C)C=CC(F)=C1
C23H28FN3O4
null
null
methyl N-{2-[(3E,5E)-4-ethyl-5-(5-fluoro-2-methylphenyl)-2,7-dioxa-3,6-diazadeca-3,5-dien-1-yl]phenyl}carbamate
null
null
null
InChI=1S/C15H10IN/c16-13-7-9-15-12(10-13)6-8-14(17-15)11-4-2-1-3-5-11/h1-10H
AUPNUBZGWYYICT-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)I
C15H10IN
C1=CC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)I
6-iodo-2-phenylquinoline
6-iodo-2-phenylquinoline
null
null
null
InChI=1S/C21H19N3O3/c1-2-26-19(25)11-18-16-12-23-21(13-6-4-3-5-7-13)24-20(16)15-10-14(22)8-9-17(15)27-18/h3-10,12,18H,2,11,22H2,1H3
AUPPCZFKYXHFEV-UHFFFAOYSA-N
CCOC(=O)CC1C2=CN=C(N=C2C3=C(O1)C=CC(=C3)N)C4=CC=CC=C4
C21H19N3O3
CCOC(=O)CC1C2=CN=C(N=C2C3=C(O1)C=CC(=C3)N)C4=CC=CC=C4
ethyl 2-(9-amino-2-phenyl-5H-chromeno[4,3-d]pyrimidin-5-yl)acetate
ethyl 2-{9-amino-2-phenyl-5H-chromeno[4,3-d]pyrimidin-5-yl}acetate
null
null
null
InChI=1S/C21H27N3O3/c1-5-26-8-9-27-20-18(17-10-16(11-22)7-6-13(17)2)21(25)24-12-14(3)23-15(4)19(20)24/h6-7,10,14-15,19,23H,5,8-9,12H2,1-4H3
AUPVBQKUNDIKSZ-UHFFFAOYSA-N
CCOCCOC1=C(C(=O)N2CC(C)NC(C)C12)C1=CC(=CC=C1C)C#N
C21H27N3O3
null
null
3-[8-(2-ethoxyethoxy)-1,3-dimethyl-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzonitrile
null
null
null
InChI=1S/C23H21ClF4N2O3/c1-11-5-17-21(19(26)20(11)29-18(31)7-14-8-23(27,28)9-14)33-12(2)22(32)30(17)10-13-3-4-15(24)16(25)6-13/h3-6,12,14H,7-10H2,1-2H3,(H,29,31)
AUQAEFIRKUBRNX-UHFFFAOYSA-N
CC1C(=O)N(C2=C(O1)C(=C(C(=C2)C)NC(=O)CC3CC(C3)(F)F)F)CC4=CC(=C(C=C4)Cl)F
C23H21ClF4N2O3
CC1C(=O)N(C2=C(O1)C(=C(C(=C2)C)NC(=O)CC3CC(C3)(F)F)F)CC4=CC(=C(C=C4)Cl)F
N-[4-[(4-chloro-3-fluorophenyl)methyl]-8-fluoro-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide
N-{4-[(4-chloro-3-fluorophenyl)methyl]-8-fluoro-2,6-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl}-2-(3,3-difluorocyclobutyl)acetamide
null
null
null
InChI=1S/C19H9Br3Cl2N6O/c20-10-5-3-7-25-14(10)19(31)27-12-6-2-1-4-9(12)13-8-11(21)15(16(22)26-13)30-28-17(23)18(24)29-30/h1-8H,(H,27,31)
AUQGKAINSCWSGE-UHFFFAOYSA-N
ClC1=NN(N=C1Cl)C1=C(Br)C=C(N=C1Br)C1=C(NC(=O)C2=C(Br)C=CC=N2)C=CC=C1
C19H9Br3Cl2N6O
null
null
3-bromo-N-{2-[4,6-dibromo-5-(4,5-dichloro-2H-1,2,3-triazol-2-yl)pyridin-2-yl]phenyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C21H18ClIN4O5/c22-14-7-11(2-4-15(14)23)25-21(32)24-8-10-1-3-12-13(18(10)29)9-27(20(12)31)16-5-6-17(28)26-19(16)30/h1-4,7,16,29H,5-6,8-9H2,(H2,24,25,32)(H,26,28,30)
AUQNTLVHLOWKMV-UHFFFAOYSA-N
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3O)CNC(=O)NC4=CC(=C(C=C4)I)Cl
C21H18ClIN4O5
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3O)CNC(=O)NC4=CC(=C(C=C4)I)Cl
1-(3-chloro-4-iodophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-hydroxy-1-oxo-3H-isoindol-5-yl]methyl]urea
1-(3-chloro-4-iodophenyl)-3-{[2-(2,6-dioxopiperidin-3-yl)-4-hydroxy-1-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}urea
null
null
null
InChI=1S/C17H12O2/c1-11(18)12-7-9-14(10-8-12)16-15(17(16)19)13-5-3-2-4-6-13/h2-10H,1H3
AUQNZWBKMSDCQU-UHFFFAOYSA-N
CC(=O)C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
C17H12O2
CC(=O)C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
2-(4-acetylphenyl)-3-phenylcycloprop-2-en-1-one
2-(4-acetylphenyl)-3-phenylcycloprop-2-en-1-one
null
null
null
InChI=1S/C18H18F3N5O5/c1-4-28-14-8-9-29-15(14)31-22-16(18(19,20)21)30-10-12-11(2)6-5-7-13(12)26-17(27)25(3)23-24-26/h5-9H,4,10H2,1-3H3
AUQPZSDHBCYMCS-UHFFFAOYSA-N
CCOC1=C(ON=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(F)(F)F)OC=C1
C18H18F3N5O5
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(3-ethoxyfuran-2-yl)oxy]-2,2,2-trifluoroethanimidate
null
null
null
InChI=1S/C48H31N3S/c1-3-15-33(16-4-1)49(34-17-5-2-6-18-34)35-29-27-32(28-30-35)38-31-39-36-19-7-9-21-40(36)50-42-23-11-13-25-44(42)52-45-26-14-12-24-43(45)51-41-22-10-8-20-37(41)46(38)48(51)47(39)50/h1-31H
AUQRAHWQRCELFD-UHFFFAOYSA-N
S1C2=CC=CC=C2N2C3=CC=CC=C3C3=C2C2=C(C4=CC=CC=C4N2C2=CC=CC=C12)C(=C3)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
C48H31N3S
null
null
N,N-diphenyl-4-{25-thia-1,18-diazaoctacyclo[16.13.2.0²,⁷.0⁸,³².0¹¹,³³.0¹²,¹⁷.0¹⁹,²⁴.0²⁶,³¹]tritriaconta-2,4,6,8(32),9,11(33),12,14,16,19,21,23,26,28,30-pentadecaen-9-yl}aniline
null
null
null
InChI=1S/C26H30F5NS2/c1-4-5-9-23(18(2)3)34-24(32-22-12-10-21(11-13-22)26(29,30)31)14-15-33-25-19(16-27)7-6-8-20(25)17-28/h6-8,10-15,18,23H,4-5,9,16-17H2,1-3H3/b15-14+,32-24?
AUQSPKQOPXUOEK-DXJKWVKSSA-N
CCCCC(SC(\C=C\SC1=C(CF)C=CC=C1CF)=NC1=CC=C(C=C1)C(F)(F)F)C(C)C
C26H30F5NS2
null
null
(2E)-3-{[2,6-bis(fluoromethyl)phenyl]sulfanyl}-1-[(2-methylheptan-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C28H17ClF2N6O3S2/c29-21-9-27(42(38,39)36-28-14-41-16-35-28)22(31)10-25(21)40-26-12-33-23(17-3-1-4-18(30)7-17)8-20(26)24-13-37(15-34-24)19-5-2-6-32-11-19/h1-16,36H
AUQXKDHERGACNL-UHFFFAOYSA-N
C1=CC(=CC(=C1)F)C2=NC=C(C(=C2)C3=CN(C=N3)C4=CN=CC=C4)OC5=CC(=C(C=C5Cl)S(=O)(=O)NC6=CSC=N6)F
C28H17ClF2N6O3S2
C1=CC(=CC(=C1)F)C2=NC=C(C(=C2)C3=CN(C=N3)C4=CN=CC=C4)OC5=CC(=C(C=C5Cl)S(=O)(=O)NC6=CSC=N6)F
5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(1-pyridin-3-ylimidazol-4-yl)-3-pyridinyl]oxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
5-chloro-2-fluoro-4-{[6-(3-fluorophenyl)-4-[1-(pyridin-3-yl)-1H-imidazol-4-yl]pyridin-3-yl]oxy}-N-(1,3-thiazol-4-yl)benzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0000095","CHEMONTID:000...
{"jp":1,"us":2}
null
InChI=1S/C26H34N4O6/c1-26(24(32)27-2,25(33)28-34)29(3)23(31)21-7-5-19(6-8-21)20-9-11-22(12-10-20)36-16-4-13-30-14-17-35-18-15-30/h5-12,34H,4,13-18H2,1-3H3,(H,27,32)(H,28,33)
AUQXSRUPICRSQM-UHFFFAOYSA-N
CNC(=O)C(C)(N(C)C(=O)C1=CC=C(C=C1)C1=CC=C(OCCCN2CCOCC2)C=C1)C(=O)NO
C26H34N4O6
CNC(=O)C(C)(N(C)C(=O)C1=CC=C(C=C1)C1=CC=C(OCCCN2CCOCC2)C=C1)C(=O)NO
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]benzoyl]amino]propanediamide
N'-hydroxy-N,2-dimethyl-2-(N-methyl-1-{4'-[3-(morpholin-4-yl)propoxy]-[1,1'-biphenyl]-4-yl}formamido)propanediamide
{"intermediateNodes":["CHEMONTID:0000178"],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0000060","CHEMONTID:0000321","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000392","CHEMONTID:0001664","CHEMONTID:0000376","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0001...
{"jp":3,"ep":1,"ca":1,"us":3}
null
InChI=1S/C20H23F3N4O/c1-4-5-6-14(12-9-28-15-8-10(2)7-13(21)17(12)15)26-20-25-11(3)16(18(22)23)19(24)27-20/h7-9,14,18H,4-6H2,1-3H3,(H3,24,25,26,27)
AUQZGNACZGFZGI-UHFFFAOYSA-N
CCCCC(NC1=NC(N)=C(C(F)F)C(C)=N1)C1=COC2=CC(C)=CC(F)=C12
C20H23F3N4O
null
null
5-(difluoromethyl)-N2-[1-(4-fluoro-6-methyl-1-benzofuran-3-yl)pentyl]-6-methylpyrimidine-2,4-diamine
null
null
null
InChI=1S/C32H27BrF3N5O5/c1-40-31(42)41(39-38-40)27-8-5-9-28(44-3)25(27)19-45-29-15-12-22(17-26(29)32(34,35)36)30(21-10-13-23(33)14-11-21)37-46-18-20-6-4-7-24(16-20)43-2/h4-17H,18-19H2,1-3H3
AUQZHZIILQDRKP-UHFFFAOYSA-N
COC1=CC=CC(CON=C(C2=CC=C(Br)C=C2)C2=CC(=C(OCC3=C(C=CC=C3OC)N3N=NN(C)C3=O)C=C2)C(F)(F)F)=C1
C32H27BrF3N5O5
null
null
1-[2-({4-[(4-bromophenyl)({[(3-methoxyphenyl)methoxy]imino})methyl]-2-(trifluoromethyl)phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H12N2O5S/c19-11-5-3-4-10(8-11)17-18-14-9-15(24(21,22)23)12-6-1-2-7-13(12)16(14)20/h1-9,19-20H,(H,21,22,23)
AUQZTOQQRJCURV-UHFFFAOYSA-N
OC1=CC=CC(=C1)N=NC1=C(O)C2=C(C=CC=C2)C(=C1)[S](O)(=O)=O
C16H12N2O5S
OC1=CC=CC(=C1)N=NC1=C(O)C2=C(C=CC=C2)C(=C1)S(O)(=O)=O
null
4-hydroxy-3-[2-(3-hydroxyphenyl)diazen-1-yl]naphthalene-1-sulfonic acid
null
null
null
InChI=1S/C19H22O2/c1-4-5-8-14-13-9-6-7-10-15(13)19-17(21-3)12-11-16(20-2)18(14)19/h6-7,9-12,14H,4-5,8H2,1-3H3
AURADUWALYIVFL-UHFFFAOYSA-N
CCCCC1C2=CC=CC=C2C2=C(OC)C=CC(OC)=C12
C19H22O2
null
null
9-butyl-1,4-dimethoxy-9H-fluorene
null
null
null
InChI=1S/C13H15N3O2/c1-9(17)18-8-12-14-11-7-5-4-6-10(11)13(15-12)16(2)3/h4-7H,8H2,1-3H3
AURAXVRGUCIBJZ-UHFFFAOYSA-N
CN(C)C1=NC(COC(C)=O)=NC2=C1C=CC=C2
C13H15N3O2
CC(=O)OCC1=NC2=CC=CC=C2C(=N1)N(C)C
[4-(dimethylamino)quinazolin-2-yl]methyl acetate
[4-(dimethylamino)quinazolin-2-yl]methyl acetate
null
{"wo":1,"ep":2,"us":1}
null
InChI=1S/Cs.2H2O4S.4H2O.Sm/c;2*1-5(2,3)4;;;;;/h;2*(H2,1,2,3,4);4*1H2;
AURBQLHBOXZIMP-UHFFFAOYSA-N
[Cs].O.O.O.O.O[S](O)(=O)=O.O[S](O)(=O)=O.[Sm]
CsH12O12S2Sm
null
null
bis(sulfuric acid) caesium tetrahydrate samarium
null
null
null
InChI=1S/C9H8BrF2IO/c1-14-9(11,12)8(13)6-2-4-7(10)5-3-6/h2-5,8H,1H3
AURBTVAOEYPTLB-UHFFFAOYSA-N
COC(F)(F)C(I)C1=CC=C(Br)C=C1
C9H8BrF2IO
null
null
1-bromo-4-(2,2-difluoro-1-iodo-2-methoxyethyl)benzene
null
null
null
InChI=1S/C18H14F2N2OS/c1-9-3-2-4-12(19)16(9)10-5-6-14-15(7-10)24-18(21-14)22-17(23)11-8-13(11)20/h2-7,11,13H,8H2,1H3,(H,21,22,23)
AURDXVZCKOOXRQ-UHFFFAOYSA-N
CC1=C(C(=CC=C1)F)C2=CC3=C(C=C2)N=C(S3)NC(=O)C4CC4F
C18H14F2N2OS
CC1=C(C(=CC=C1)F)C2=CC3=C(C=C2)N=C(S3)NC(=O)C4CC4F
2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
null
null
null
InChI=1S/C23H15Cl2F6N5O2S/c1-35-21(37)36(34-33-35)16-4-2-3-13(22(26,27)28)12(16)9-38-17-8-15(24)11(7-14(17)23(29,30)31)19-18(10-5-6-10)32-20(25)39-19/h2-4,7-8,10H,5-6,9H2,1H3
AURIFXBMZWWWQX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(N=C(Cl)S3)C3CC3)C(Cl)=C2)C(F)(F)F)C(=CC=C1)C(F)(F)F
C23H15Cl2F6N5O2S
null
null
1-(2-{[5-chloro-4-(2-chloro-4-cyclopropyl-1,3-thiazol-5-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/C22H23N5O2S2/c1-5-15-11-16(20-12-23-21(30-4)31-20)9-10-19(15)29-13-17-14(2)7-6-8-18(17)27-22(28)26(3)24-25-27/h6-12H,5,13H2,1-4H3
AURITRDITCHGMO-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=CC(=C1)C1=CN=C(SC)S1
C22H23N5O2S2
null
null
1-[2-({2-ethyl-4-[2-(methylsulfanyl)-1,3-thiazol-5-yl]phenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C63H94N16O10S/c1-10-35(6)51(64)59(85)75-49(29-40-32-67-33-71-40)57(83)74-48(27-38-30-69-43-20-15-13-18-41(38)43)58(84)79-53(37(8)12-3)61(87)76-47(26-34(4)5)56(82)72-46(23-25-90-9)55(81)78-52(36(7)11-2)60(86)73-45(22-17-24-68-63(65)66)54(80)77-50(62(88)89)28-39-31-70-44-21-16-14-19-42(39)44/h13-16,18-21,30-37,4...
AURKAWOQASKPGS-BPPGJIFASA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C63H94N16O10S
null
null
(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanoic ...
null
null
null
InChI=1S/C34H22N10O2/c1-2-18-41-33(9-1)39-34(40-41)42-31-21-27(45-25-7-3-5-23(19-25)43-35-14-15-36-43)10-12-29(31)30-13-11-28(22-32(30)42)46-26-8-4-6-24(20-26)44-37-16-17-38-44/h1-22H
AURKRBZFBFPNEO-UHFFFAOYSA-N
O(C1=CC=C2C(=C1)N(C1=CC(OC3=CC(=CC=C3)N3N=CC=N3)=CC=C21)C1=NN2C=CC=CC2=N1)C1=CC(=CC=C1)N1N=CC=N1
C34H22N10O2
null
null
2,7-bis[3-(2H-1,2,3-triazol-2-yl)phenoxy]-9-{[1,2,4]triazolo[1,5-a]pyridin-2-yl}-9H-carbazole
null
null
null
InChI=1S/C24H19F5N6O2/c1-30-12-20(36)34(2)15-7-8-18(16(25)11-15)31-22(37)21-32-23(24(27,28)29)33-35(21)19-10-14-6-4-3-5-13(14)9-17(19)26/h3-11,30H,12H2,1-2H3,(H,31,37)
AUROIRKAAACWQW-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC(F)=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=CC=C3)C=C2F)C(F)(F)F)C=C1
C24H19F5N6O2
null
null
N-{2-fluoro-4-[N-methyl-2-(methylamino)acetamido]phenyl}-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C23H24N6O6/c1-27-11-14-9-13(7-8-15(14)24-17(23(27)32)10-20(30)35-3)22(31)28(2)12-19-25-16-5-4-6-18(29(33)34)21(16)26-19/h4-9,17,24H,10-12H2,1-3H3,(H,25,26)/t17-/m0/s1
AURQTTFVPFJPDL-KRWDZBQOSA-N
CN1CC2=C(C=CC(=C2)C(=O)N(C)CC3=NC4=C(N3)C=CC=C4[N+](=O)[O-])N[C@H](C1=O)CC(=O)OC
C23H24N6O6
CN1CC2=C(C=CC(=C2)C(=O)N(C)CC3=NC4=C(N3)C=CC=C4[N+](=O)[O-])NC(C1=O)CC(=O)OC
methyl 2-[(2S)-4-methyl-7-[methyl-[(4-nitro-1H-benzimidazol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
methyl 2-[(2S)-4-methyl-7-{methyl[(7-nitro-1H-1,3-benzodiazol-2-yl)methyl]carbamoyl}-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetate
null
null
null
InChI=1S/C25H29N3O3S/c1-17(14-26)15-28-23-11-10-20(12-22(23)25(2,3)13-24(28)29)27-32(30,31)16-19-9-8-18-6-4-5-7-21(18)19/h4-7,10-12,17,19,27H,8-9,13,15-16H2,1-3H3
AURXSEPNKIMXKX-UHFFFAOYSA-N
CC(CN1C(=O)CC(C)(C)C2=CC(N[S](=O)(=O)CC3CCC4=CC=CC=C34)=CC=C12)C#N
C25H29N3O3S
null
null
N-[1-(2-cyano-2-methylethyl)-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-1-(2,3-dihydro-1H-inden-1-yl)methanesulfonamide
null
null
null
InChI=1S/C30H36O6/c1-23-30(35-20-26-15-9-4-10-16-26)28(33-19-25-13-7-3-8-14-25)17-29(36-23)34-22-27(31)21-32-18-24-11-5-2-6-12-24/h2-16,23,27-31H,17-22H2,1H3/t23-,27?,28-,29+,30-/m0/s1
AURXVVOUJPRKQN-WWYDLCIISA-N
C[C@@H]1O[C@H](C[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1)OCC(O)COCC1=CC=CC=C1
C30H36O6
CC1OC(CC(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1)OCC(O)COCC1=CC=CC=C1
null
1-(benzyloxy)-3-{[(2R,4S,5S,6S)-4,5-bis(benzyloxy)-6-methyloxan-2-yl]oxy}propan-2-ol
null
null
null
InChI=1S/C25H24F3N7O3/c1-14(2)16-7-6-8-19(35-24(36)33(4)31-32-35)17(16)12-38-22-9-15(3)20(10-18(22)25(26,27)28)34-13-30-23(37-5)21(34)11-29/h6-10,13-14H,12H2,1-5H3
AUSCSOAQSQLWJA-UHFFFAOYSA-N
COC1=C(C#N)N(C=N1)C1=CC(=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C25H24F3N7O3
COC1=C(C#N)N(C=N1)C1=CC(=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
null
4-methoxy-1-(2-methyl-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(propan-2-yl)phenyl]methoxy}-5-(trifluoromethyl)phenyl)-1H-imidazole-5-carbonitrile
null
null
null
InChI=1S/C17H20ClF2NSSi/c1-22-16-11-21-10-15(18)14(16)9-17(19,20)12-5-7-13(8-6-12)23(2,3)4/h5-8,10-11H,9H2,1-4H3
AUSCXSGLBDZADP-UHFFFAOYSA-N
CSC1=CN=CC(Cl)=C1CC(F)(F)C1=CC=C(C=C1)[Si](C)(C)C
C17H20ClF2NSSi
null
null
3-chloro-4-{2,2-difluoro-2-[4-(trimethylsilyl)phenyl]ethyl}-5-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C42H43NO6/c1-6-16-33(17-7-1)27-44-32-39-41(46-29-35-20-10-3-11-21-35)42(47-30-36-22-12-4-13-23-36)40(45-28-34-18-8-2-9-19-34)38(49-39)26-43-48-31-37-24-14-5-15-25-37/h1-26,38-42H,27-32H2/b43-26+/t38-,39-,40+,41-,42-/m1/s1
AUSDVQSRBFDFJJ-UTMHWMGWSA-N
C(OCC1=CC=CC=C1)[C@H]1O[C@H](\C=N\OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1
C42H43NO6
C(OCC1=CC=CC=C1)C1OC(C=NOCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1
null
(E)-(benzyloxy)({[(2R,3S,4R,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]methylidene})amine
null
null
null
InChI=1S/C21H19N5S/c1-14-4-5-16(12-18(14)15-6-9-22-10-7-15)21-24-20(25-26(21)2)17-8-11-23-13-19(17)27-3/h4-13H,1-3H3
AUSGCDOPBMHNHQ-UHFFFAOYSA-N
CSC1=CN=CC=C1C1=NN(C)C(=N1)C1=CC(=C(C)C=C1)C1=CC=NC=C1
C21H19N5S
null
null
4-{1-methyl-5-[4-methyl-3-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-3-yl}-3-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C14H15NO6/c1-8-13(17)15-11(14(18)20-8)7-12(16)21-10-5-3-9(19-2)4-6-10/h3-6,8,11H,7H2,1-2H3,(H,15,17)/t8-,11-/m0/s1
AUSHBSJKOHBGOL-KWQFWETISA-N
COC1=CC=C(OC(=O)C[C@@H]2NC(=O)[C@H](C)OC2=O)C=C1
C14H15NO6
null
null
4-methoxyphenyl 2-[(3S,6S)-6-methyl-2,5-dioxomorpholin-3-yl]acetate
null
null
null
InChI=1S/C24H30ClNS2/c1-5-10-21(17-18(2)3)28-23(26-20-12-7-6-8-13-20)15-16-27-24-19(4)11-9-14-22(24)25/h6-9,11-16,18,21H,5,10,17H2,1-4H3/b16-15+,26-23?
AUSHOJJTHPKJPP-MXSHYLCQSA-N
CCCC(CC(C)C)SC(\C=C\SC1=C(C)C=CC=C1Cl)=NC1=CC=CC=C1
C24H30ClNS2
null
null
(2E)-3-[(2-chloro-6-methylphenyl)sulfanyl]-1-[(2-methylheptan-4-yl)sulfanyl]-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C21H22ClNO4S/c1-3-26-20(24)18(21(25)27-4-2)19(23-17-8-6-5-7-9-17)28-14-15-10-12-16(22)13-11-15/h5-13,18H,3-4,14H2,1-2H3
AUSJRHVKFLSTGM-UHFFFAOYSA-N
CCOC(=O)C(C(=O)OCC)C(SCC1=CC=C(Cl)C=C1)=NC1=CC=CC=C1
C21H22ClNO4S
CCOC(=O)C(C(=O)OCC)C(SCC1=CC=C(Cl)C=C1)=NC1=CC=CC=C1
null
1,3-diethyl 2-({[(4-chlorophenyl)methyl]sulfanyl}(phenylimino)methyl)propanedioate
null
null
null
InChI=1S/C19H14Cl3FN2O2S/c20-14-3-10(1-2-17(14)23)13(5-24)12(4-18(26)27-11-8-28-9-11)19-15(21)6-25-7-16(19)22/h1-3,6-7,11-13H,4,8-9H2/t12-,13-/m1/s1
AUSJRLWVDJOVMU-CHWSQXEVSA-N
FC1=C(Cl)C=C(C=C1)[C@@H](C#N)[C@@H](CC(=O)OC1CSC1)C1=C(Cl)C=NC=C1Cl
C19H14Cl3FN2O2S
null
null
thietan-3-yl (3R,4S)-4-(3-chloro-4-fluorophenyl)-4-cyano-3-(3,5-dichloropyridin-4-yl)butanoate
null
null
null
InChI=1S/C29H36O6/c1-2-18-31-24-23(30)25-28(35-29(34-25)16-10-5-11-17-29)27(33-20-22-14-8-4-9-15-22)26(24)32-19-21-12-6-3-7-13-21/h2-4,6-9,12-15,23-28,30H,1,5,10-11,16-20H2
AUSKADZOKRMWNQ-UHFFFAOYSA-N
OC1C2OC3(CCCCC3)OC2C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC=C
C29H36O6
null
null
6,7-bis(benzyloxy)-5-(prop-2-en-1-yloxy)-hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexan]-4-ol
null
null
null
InChI=1S/C13H13NO4S/c1-14(2)13(16)19-9-4-5-10-8(6-9)7-11(18-10)12(15)17-3/h4-7H,1-3H3
AUSKJZRMIHDJOJ-UHFFFAOYSA-N
CN(C)C(=O)SC1=CC2=C(C=C1)OC(=C2)C(=O)OC
C13H13NO4S
CN(C)C(=O)SC1=CC2=C(C=C1)OC(=C2)C(=O)OC
methyl 5-(dimethylcarbamoylsulfanyl)-1-benzofuran-2-carboxylate
methyl 5-[(dimethylcarbamoyl)sulfanyl]-1-benzofuran-2-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004805","CHEMONTID:0004631","CHEMONTID:0002448","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001368","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"jp":1,"wo":1,"ep":1,"ca":1,"us":5}
null
InChI=1S/C41H38N2O10/c1-48-41-38(50-25-28-16-6-3-7-17-28)37(49-24-27-14-4-2-5-15-27)36(45)35(53-41)26-51-39(46)29-18-8-9-19-30(29)40(47)52-34-23-13-11-21-32(34)43-42-31-20-10-12-22-33(31)44/h2-23,35-38,41,44-45H,24-26H2,1H3/b43-42+/t35-,36-,37+,38-,41+/m1/s1
AUSLCFPJICPCJT-XWRBDFTASA-N
CO[C@H]1O[C@H](COC(=O)C2=C(C=CC=C2)C(=O)OC2=C(C=CC=C2)\N=N\C2=C(O)C=CC=C2)[C@@H](O)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C41H38N2O10
null
null
1-[(2R,3R,4S,5R,6S)-4,5-bis(benzyloxy)-3-hydroxy-6-methoxyoxan-2-yl]methyl 2-{2-[(E)-2-(2-hydroxyphenyl)diazen-1-yl]phenyl} benzene-1,2-dicarboxylate
null
null
null
InChI=1S/C47H80N14O18/c1-22(2)16-24(49)38(69)56-29(18-35(51)65)43(74)54-26(10-12-34(50)64)41(72)59-31(20-62)44(75)57-28(17-23(3)4)42(73)60-32(21-63)46(77)61-15-7-9-33(61)45(76)55-25(8-5-6-14-48)39(70)53-27(11-13-37(67)68)40(71)58-30(47(78)79)19-36(52)66/h22-33,62-63H,5-21,48-49H2,1-4H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,...
AUSOKZRWNYIGRZ-HMSHSPISSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
C47H80N14O18
null
null
(4S)-4-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carbamoylpropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C25H21NOS/c1-2-20-17-21(24(27)18-11-5-3-6-12-18)25(19-13-7-4-8-14-19)26(20)22-15-9-10-16-23(22)28-25/h2-16,20-21H,1,17H2/t20-,21+,25-/m0/s1
AUSXUHIINZVECU-BKSPAHHJSA-N
C=C[C@H]1C[C@H](C(=O)C2=CC=CC=C2)[C@@]2(SC3=CC=CC=C3N12)C1=CC=CC=C1
C25H21NOS
null
null
(3R,5R,6R)-5-benzoyl-3-ethenyl-6-phenyl-7-thia-2-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene
null
null
null
InChI=1S/C24H20ClFN2O3/c1-13-3-4-14(18-6-5-17(25)10-20(18)26)8-19(13)22-21(29)9-15(23(22)30)7-16-11-27-12-28-24(16)31-2/h3-6,8,10-12,15,22H,7,9H2,1-2H3
AUTBQUNAQORHQI-UHFFFAOYSA-N
COC1=NC=NC=C1CC1CC(=O)C(C1=O)C1=CC(=CC=C1C)C1=C(F)C=C(Cl)C=C1
C24H20ClFN2O3
null
null
2-{4'-chloro-2'-fluoro-4-methyl-[1,1'-biphenyl]-3-yl}-4-[(4-methoxypyrimidin-5-yl)methyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C21H17NO2/c1-13(23)20(14(2)24)21-18-9-5-3-7-15(18)17(11-12-22)16-8-4-6-10-19(16)21/h3-10,20H,11H2,1-2H3
AUTDGVATNQMILX-UHFFFAOYSA-N
CC(=O)C(C(C)=O)C1=C2C=CC=CC2=C(CC#N)C2=C1C=CC=C2
C21H17NO2
null
null
2-[10-(2,4-dioxopentan-3-yl)anthracen-9-yl]acetonitrile
null
null
null
InChI=1S/C15H14FN3O2S/c1-20-13-5-11(16)9(6-17)4-10(13)12-8-22-15(19-12)14-7-18-2-3-21-14/h4-5,8,14,18H,2-3,7H2,1H3/t14-/m1/s1
AUTDKUBZGVGUPW-CQSZACIVSA-N
COC1=C(C=C(C#N)C(F)=C1)C1=CSC(=N1)[C@H]1CNCCO1
C15H14FN3O2S
COC1=C(C=C(C#N)C(F)=C1)C1=CSC(=N1)C1CNCCO1
null
2-fluoro-4-methoxy-5-{2-[(2R)-morpholin-2-yl]-1,3-thiazol-4-yl}benzonitrile
null
null
null
InChI=1S/C24H28F3NS2/c1-5-6-8-16(2)18(4)30-23(28-19-11-12-20(25)22(27)15-19)13-14-29-24-17(3)9-7-10-21(24)26/h7,9-16,18H,5-6,8H2,1-4H3/b14-13+,28-23?
AUTDOVYKZLWBSY-XLBMISQWSA-N
CCCCC(C)C(C)SC(\C=C\SC1=C(C)C=CC=C1F)=NC1=CC(F)=C(F)C=C1
C24H28F3NS2
null
null
(2E)-N-(3,4-difluorophenyl)-3-[(2-fluoro-6-methylphenyl)sulfanyl]-1-[(3-methylheptan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null