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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/C21H19ClN2O2S/c1-3-26-18-11-9-17(10-12-18)24-21-23-14(2)20(27-21)19(25)13-6-15-4-7-16(22)8-5-15/h4-13H,3H2,1-2H3,(H,23,24)
AWTQFDACYLYODE-UHFFFAOYSA-N
CCOC1=CC=C(NC2=NC(C)=C(S2)C(=O)C=CC2=CC=C(Cl)C=C2)C=C1
C21H19ClN2O2S
null
null
3-(4-chlorophenyl)-1-{2-[(4-ethoxyphenyl)amino]-4-methyl-1,3-thiazol-5-yl}prop-2-en-1-one
null
null
null
InChI=1S/C28H42O3Si/c1-27(2,3)32(6,7)31-25-13-12-24-26-19(9-8-16-29)17-20-18-21(30-5)10-11-22(20)23(26)14-15-28(24,25)4/h10-12,16,18-19,23,25-26H,8-9,13-15,17H2,1-7H3/t19-,23-,25+,26-,28+/m1/s1
AWTSDRHCIGLDDH-JVOWPQRDSA-N
[H][C@]12CC[C@]3(C)[C@H](CC=C3[C@]1([H])[C@H](CCC=O)CC1=CC(OC)=CC=C21)O[Si](C)(C)C(C)(C)C
C28H42O3Si
[H]C12CCC3(C)C(CC=C3C1([H])C(CCC=O)CC1=CC(OC)=CC=C21)O[Si](C)(C)C(C)(C)C
3-[(7R,8R,9S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl]propanal
3-[(1S,3bR,4R,9bS,11aS)-1-[(tert-butyldimethylsilyl)oxy]-7-methoxy-11a-methyl-1H,2H,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl]propanal
{"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0000048","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004479","CHEMONTID:0002434","CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000258","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"jp":1,"us":3}
null
InChI=1S/C6H4ClIS/c7-6(3-8)5-1-2-9-4-5/h1-4H/b6-3+
AWTTYODNMVOABD-ZZXKWVIFSA-N
C1=CSC=C1/C(=C\I)/Cl
C6H4ClIS
C1=CSC=C1C(=CI)Cl
3-[(E)-1-chloro-2-iodoethenyl]thiophene
3-[(E)-1-chloro-2-iodoethenyl]thiophene
null
null
null
InChI=1S/C36H63N11O14/c1-7-17(4)28(47-31(55)21(10-8-9-11-37)44-32(56)23(13-26(51)52)45-30(54)20(38)15-48)34(58)40-14-25(50)43-22(12-24(39)49)33(57)46-27(16(2)3)35(59)41-18(5)29(53)42-19(6)36(60)61/h16-23,27-28,48H,7-15,37-38H2,1-6H3,(H2,39,49)(H,40,58)(H,41,59)(H,42,53)(H,43,50)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,51...
AWTWBHLFCIKNRE-NMENVCETSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
C36H63N11O14
null
null
(3S)-3-{[(1S)-5-amino-1-{[(1S,2S)-1-[({[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}pentyl]carbamoyl}-3-[(2S)-2-amino-3-hydroxypropanamido]propanoic acid
null
null
null
InChI=1S/C23H20F4N4O3S/c1-3-5-21-15(10-11-35-21)14-8-9-20(17(24)12-14)33-13-16-18(31-22(32)30(2)28-29-31)6-4-7-19(16)34-23(25,26)27/h4,6-12H,3,5,13H2,1-2H3
AWTYFAAAVSBEDX-UHFFFAOYSA-N
CCCC1=C(C=CS1)C1=CC(F)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H20F4N4O3S
null
null
1-(2-{[2-fluoro-4-(2-propylthiophen-3-yl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H28N8O3S/c1-4-36(2)15-19-8-5-6-11-21(19)20-13-30-28(31-14-20)33-25(37)23-24(40-22(32-23)16-38-3)17-9-7-10-18(12-17)26-34-35-27(29)39-26/h5-14H,4,15-16H2,1-3H3,(H2,29,35)(H,30,31,33,37)
AWUILLRSZDNBHK-UHFFFAOYSA-N
CCN(C)CC1=C(C=CC=C1)C1=CN=C(NC(=O)C2=C(SC(COC)=N2)C2=CC(=CC=C2)C2=NN=C(N)O2)N=C1
C28H28N8O3S
null
null
5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N-[5-(2-{[ethyl(methyl)amino]methyl}phenyl)pyrimidin-2-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C10H20O5.C2H3N2O4.Na/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1;1-2(3(5)6)4(7)8;/h1-10H2;1H3;/q;-1;+1
AWUJUCZYJKAKJR-UHFFFAOYSA-N
C[C-]([N](=O)=O)[N](=O)=O.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]1[Na+]2345
C12H23N2NaO9
null
null
1,1-dinitroethanide; 1λ³,4λ³,7λ³,10λ³,13λ³-pentaoxa-16-sodapentacyclo[8.5.1.0⁴,¹⁶.0⁷,¹⁶.0¹³,¹⁶]hexadecan-16-ylium
null
null
null
InChI=1S/C55H80N16O13S/c1-85-23-19-39(49(78)64-37(14-6-7-20-56)48(77)70-43(29-73)51(80)67-40(54(83)84)17-18-45(58)74)65-47(76)38(15-8-21-61-55(59)60)66-52(81)44-16-9-22-71(44)53(82)42(25-31-27-63-36-13-5-3-11-33(31)36)69-50(79)41(68-46(75)34(57)28-72)24-30-26-62-35-12-4-2-10-32(30)35/h2-5,10-13,26-27,34,37-44,62-63,72-...
AWULAUSWALHVJH-YZIFIHCKSA-N
CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C55H80N16O13S
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-hydroxypropanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C19H16F2N2O2S/c1-23(2)18-14(20)16(22-17(15(18)21)19(24)25-3)12-7-4-6-11(10-12)13-8-5-9-26-13/h4-10H,1-3H3
AWULTGZLHLSMQI-UHFFFAOYSA-N
COC(=O)C1=NC(=C(F)C(N(C)C)=C1F)C1=CC(=CC=C1)C1=CC=CS1
C19H16F2N2O2S
null
null
methyl 4-(dimethylamino)-3,5-difluoro-6-[3-(thiophen-2-yl)phenyl]pyridine-2-carboxylate
null
null
null
InChI=1S/2C21H11N4.C20H14N3.Ir/c2*22-13-16-5-3-7-18(11-16)24-15-25(21-10-2-1-9-20(21)24)19-8-4-6-17(12-19)14-23;1-12-7-10-18-16(11-12)22-20-15-9-8-13(2)21-19(15)14-5-3-4-6-17(14)23(18)20;/h2*1-7,9-12H;3-8,10-11H,1-2H3;/q2*-3;-1;+7
AWUNKHFIDUYUHH-UHFFFAOYSA-N
C1=[C-]2[Ir+7]345(=[C--]6N(C7=CC=CC=C7N6C6=CC(C#N)=CC=C6)C2=CC(C#N)=C1)=[C--]1N(C2=CC=CC=C2N1C1=CC(C#N)=CC=C1)C1=CC(C#N)=CC=[C-]31.C1=C2[N]4=C3N(C2=CC=C1C)C1=CC=CC=C1C1=C3[C-]5=CC(=N1)C
C62H36IrN11
null
null
4',4''-dicyano-10',10''-bis(3-cyanophenyl)-4,17-dimethyl-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,8':7,8''-bis([1,10]diaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-1(21),2,2',2'',4,4',4'',6,6',6'',9,9'(22),9''(22),11,11',11'',13,13',13'',15(20),15',15'',16,18-tetra...
null
null
null
InChI=1S/C12H11N3O/c1-8-13-10(7-16-8)12-14-9-5-3-4-6-11(9)15(12)2/h3-7H,1-2H3
AWUPRXFGMLCJEQ-UHFFFAOYSA-N
CN1C2=CC=CC=C2N=C1C1=COC(C)=N1
C12H11N3O
CC1=NC(=CO1)C2=NC3=CC=CC=C3N2C
2-methyl-4-(1-methylbenzimidazol-2-yl)-1,3-oxazole
1-methyl-2-(2-methyl-1,3-oxazol-4-yl)-1H-1,3-benzodiazole
{"alternativeParents":["CHEMONTID:0002638","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000294","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C21H30F2O2/c1-3-5-7-9-14-11-12-16-17-13-15(10-8-6-4-2)25-21(17)19(23)18(22)20(16)24-14/h14-15H,3-13H2,1-2H3
AWUSEIYYQPKGCS-UHFFFAOYSA-N
CCCCCC1CC2=C(O1)C(F)=C(F)C1=C2CCC(CCCCC)O1
C21H30F2O2
null
null
7,8-difluoro-4,11-dipentyl-5,10-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene
null
null
null
InChI=1S/C17H21ClO2SSi/c1-22(2,18)13-12-15-8-10-17(11-9-15)21(19,20)14-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
AWUVIGQVHRRNEI-UHFFFAOYSA-N
C[Si](C)(Cl)CCC1=CC=C(C=C1)[S](=O)(=O)CC1=CC=CC=C1
C17H21ClO2SSi
C[Si](C)(CCC1=CC=C(C=C1)S(=O)(=O)CC2=CC=CC=C2)Cl
2-(4-benzylsulfonylphenyl)ethyl-chloro-dimethylsilane
chlorodimethyl[2-(4-phenylmethanesulfonylphenyl)ethyl]silane
{"alternativeparents":["CHEMONTID:0004480","CHEMONTID:0000505","CHEMONTID:0003896","CHEMONTID:0004444","CHEMONTID:0003998","CHEMONTID:0003273","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0004233","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
{"jp":3}
null
InChI=1S/C51H49N3O4S3/c1-3-5-7-9-33-57-41-23-19-39(20-24-41)54(40-21-25-42(26-22-40)58-34-10-8-6-4-2)38-17-15-36(16-18-38)45-29-31-47(59-45)48-32-30-46(60-48)44-28-27-43(49-50(44)53-61-52-49)35-11-13-37(14-12-35)51(55)56/h11-32H,3-10,33-34H2,1-2H3,(H,55,56)
AWUYINBVFACUKQ-UHFFFAOYSA-N
CCCCCCOC1=CC=C(C=C1)N(C1=CC=C(OCCCCCC)C=C1)C1=CC=C(C=C1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(C2=NSN=C12)C1=CC=C(C=C1)C(O)=O
C51H49N3O4S3
null
null
4-{7-[5'-(4-{bis[4-(hexyloxy)phenyl]amino}phenyl)-[2,2'-bithiophen]-5-yl]-2,1,3-benzothiadiazol-4-yl}benzoic acid
null
null
null
InChI=1S/C19H34O4/c1-18(2,23-13-22-4)10-6-5-8-14-17(21)12-15-16(20)9-7-11-19(14,15)3/h8,15-17,20-21H,5-7,9-13H2,1-4H3/b14-8+/t15-,16-,17+,19+/m0/s1
AWVDEQUBPYRUJZ-OHFFBXLJSA-N
C[C@]1\2CCC[C@@H]([C@@H]1C[C@H](/C2=C\CCCC(C)(C)OCOC)O)O
C19H34O4
CC12CCCC(C1CC(C2=CCCCC(C)(C)OCOC)O)O
(1Z,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol
(1Z,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-octahydro-1H-indene-2,4-diol
null
null
null
InChI=1S/C21H25N5O2S3/c1-13-7-14(2)26(23-13)9-19(29)25-6-5-15(8-25)20-22-18(12-31-20)24(3)21(27)16-10-30-11-17(16)28-4/h7,10-12,15H,5-6,8-9H2,1-4H3
AWVDMFFDXULRBE-UHFFFAOYSA-N
COC1=CSC=C1C(=O)N(C)C1=CSC(=N1)C1CCN(C1)C(=S)CN1N=C(C)C=C1C
C21H25N5O2S3
null
null
N-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanethioyl]pyrrolidin-3-yl}-1,3-thiazol-4-yl)-4-methoxy-N-methylthiophene-3-carboxamide
null
null
null
InChI=1S/C23H18Cl3F3N4O3S/c1-3-5-18-16(26)10-19(36-18)12-8-15(25)20(9-14(12)24)35-11-13-17(33-22(34)32(2)30-31-33)6-4-7-21(13)37-23(27,28)29/h4,6-10H,3,5,11H2,1-2H3
AWVHBAVDRBZIOI-UHFFFAOYSA-N
CCCC1=C(Cl)C=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C23H18Cl3F3N4O3S
null
null
1-(2-{[2,5-dichloro-4-(4-chloro-5-propylfuran-2-yl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H23ClN3O8PS/c1-25(13-7-4-3-5-8-13)17(35)20(32-19(28)14-9-6-11-23-16(14)22)33-21(29)24-15(18(26)27)10-12-34(2,30)31/h3-9,11,15,20H,10,12H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)
AWVHUGHUGWQCMN-UHFFFAOYSA-N
CN(C(=S)C(OC(=O)NC(CC[P](C)(O)=O)C(O)=O)OC(=O)C1=C(Cl)N=CC=C1)C1=CC=CC=C1
C21H23ClN3O8PS
null
null
2-({[(2-chloropyridine-3-carbonyloxy)[methyl(phenyl)carbamothioyl]methoxy]carbonyl}amino)-4-[hydroxy(methyl)phosphoryl]butanoic acid
null
null
null
InChI=1S/C35H52N4O4/c1-5-9-12-13-16-30-33(34(40)41)29(26-17-18-31-32(23-26)43-25-42-31)24-38(30)21-22-39(28(14-10-6-2)15-11-7-3)35-36-20-19-27(8-4)37-35/h9,12,17-20,23,28-30,33H,5-8,10-11,13-16,21-22,24-25H2,1-4H3,(H,40,41)/b12-9-/t29-,30+,33-/m1/s1
AWVJNVORMAZNDL-CZHVOSMOSA-N
CCCCC(CCCC)N(CCN1C[C@@H]([C@H]([C@@H]1CC\C=C/CC)C(O)=O)C1=CC=C2OCOC2=C1)C1=NC=CC(CC)=N1
C35H52N4O4
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(4-ethylpyrimidin-2-yl)(nonan-5-yl)amino]ethyl}-2-[(3Z)-hex-3-en-1-yl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C16H18FN5O/c1-5-12-19-15(23-21-12)16(3,4)22-9-10(2)13(20-22)14-11(17)7-6-8-18-14/h6-9H,5H2,1-4H3
AWVMFRKCJQNAHF-UHFFFAOYSA-N
CCC1=NOC(=N1)C(C)(C)N1C=C(C)C(=N1)C1=C(F)C=CC=N1
C16H18FN5O
null
null
2-{1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-4-methyl-1H-pyrazol-3-yl}-3-fluoropyridine
null
null
null
InChI=1S/C21H23N3O8/c1-4-30-19(27)9-5-10-15(25)14-13(16(26)17(10)32-8(9)2)11(7-31-20(22)28)21(29-3)18-12(23-18)6-24(14)21/h11-12,18,23H,4-7H2,1-3H3,(H2,22,28)/t11-,12+,18+,21-/m1/s1
AWVMFYMMSLFSIH-MGVJNCPVSA-N
CCOC(=O)C1=C(OC2=C(C1)C(=O)C3=C(C2=O)[C@H]([C@@]4(N3C[C@H]5[C@@H]4N5)OC)COC(=O)N)C
C21H23N3O8
CCOC(=O)C1=C(OC2=C(C1)C(=O)C3=C(C2=O)C(C4(N3CC5C4N5)OC)COC(=O)N)C
ethyl (13S,15S,16R,17S)-17-(carbamoyloxymethyl)-16-methoxy-5-methyl-2,9-dioxo-4-oxa-11,14-diazapentacyclo[8.7.0.03,8.011,16.013,15]heptadeca-1(10),3(8),5-triene-6-carboxylate
ethyl (13S,15S,16R,17S)-17-[(carbamoyloxy)methyl]-16-methoxy-5-methyl-2,9-dioxo-4-oxa-11,14-diazapentacyclo[8.7.0.0³,⁸.0¹¹,¹⁶.0¹³,¹⁵]heptadeca-1(10),3(8),5-triene-6-carboxylate
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0002495","CHEMONTID:0000219","CHEMONTID:0000189","CHEMONTID:0000086","CHEMONTID:0001162","CHEMONTID:0003626","CHEMONTID:0003891","CHEMONTID:0003890","CHEMONTID:0000091","CHEMONTID:0000218","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0004140","CHEMONTID:000222...
null
null
InChI=1S/C24H38N4O3/c1-16(2)14-18(29)31-21-24(12-7-8-13-24)15-26(5)22(30)28(21)20-17-10-9-11-23(3,4)19(17)27(6)25-20/h16,21H,7-15H2,1-6H3
AWVOHWJDWFFVSV-UHFFFAOYSA-N
CC(C)CC(=O)OC1N(C2=NN(C)C3=C2CCCC3(C)C)C(=O)N(C)CC11CCCC1
C24H38N4O3
null
null
9-methyl-8-oxo-7-(1,7,7-trimethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-7,9-diazaspiro[4.5]decan-6-yl 3-methylbutanoate
null
null
null
InChI=1S/C20H18F5N3O2S/c1-11(27-19(29)17-13(6-8-31-17)20(23,24)25)9-12-3-4-14(16(10-12)30-2)28-15(18(21)22)5-7-26-28/h3-8,10-11,18H,9H2,1-2H3,(H,27,29)
AWVORTJBKKHIOG-UHFFFAOYSA-N
COC1=C(C=CC(CC(C)NC(=O)C2=C(C=CS2)C(F)(F)F)=C1)N1N=CC=C1C(F)F
C20H18F5N3O2S
COC1=C(C=CC(CC(C)NC(=O)C2=C(C=CS2)C(F)(F)F)=C1)N1N=CC=C1C(F)F
null
N-(1-{4-[5-(difluoromethyl)-1H-pyrazol-1-yl]-3-methoxyphenyl}propan-2-yl)-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C43H64O10Si2/c1-24(52-54(12,13)41(5,6)7)17-16-18-30-21-31-33-28-19-25(2)50-43(22-28,51-37(33)27(4)36(45)35(31)40(47)49-30)23-29-20-32(44)26(3)38(34(29)39(46)48-11)53-55(14,15)42(8,9)10/h20-21,24-25,28,44-45H,16-19,22-23H2,1-15H3/t24-,25+,28+,43-/m0/s1
AWVQMOQLZRUJNS-VPJHGHNKSA-N
[H][C@@]12C[C@@H](C)O[C@@](CC3=C(C(=O)OC)C(O[Si](C)(C)C(C)(C)C)=C(C)C(O)=C3)(C1)OC1=C2C2=C(C(=O)OC(CCC[C@H](C)O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C
C43H64O10Si2
[H]C12CC(C)OC(CC3=C(C(=O)OC)C(O[Si](C)(C)C(C)(C)C)=C(C)C(O)=C3)(C1)OC1=C2C2=C(C(=O)OC(CCCC(C)O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C
null
methyl 2-[(tert-butyldimethylsilyl)oxy]-6-{[(1R,13S,15R)-5-[(4S)-4-[(tert-butyldimethylsilyl)oxy]pentyl]-9-hydroxy-10,15-dimethyl-7-oxo-6,12,14-trioxatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2(11),3(8),4,9-tetraen-13-yl]methyl}-4-hydroxy-3-methylbenzoate
null
null
null
InChI=1S/2C11H12N2O2.Cu/c2*1-2-7-13-9-6-4-3-5-8(9)12-10(13)11(14)15;/h2*3-6H,2,7H2,1H3,(H,14,15);/q;;+2/p-2
AWVUJHUOLQBJJV-UHFFFAOYSA-L
CCCN1C2=CC=CC=C2[N]2=C1C(=O)[O-][Cu++]21[O-]C(=O)C2=[N]1C1=CC=CC=C1N2CCC |c:6,8,11,22,27,29,t:4,25,(15.62,4.05,;14.16,3.58,;13.01,4.61,;11.55,4.13,;11.07,2.67,;11.84,1.33,;11.07,,;9.53,,;8.76,1.33,;9.53,2.67,;9.06,4.13,;10.3,5.04,;9.83,6.5,;10.73,7.75,;8.29,6.5,;7.81,5.04,;7.34,3.57,;5.8,3.57,;4.89,2.33,;5.32,5.04,;6.5...
C22H22CuN4O4
null
null
null
null
null
null
InChI=1S/C17H13ClF3N3OS/c1-23(16(25)10-5-9(14(20)21)6-12(19)7-10)15-17(26-2)24-8-11(18)3-4-13(24)22-15/h3-8,14H,1-2H3
AWVUJPUSEMSFRU-UHFFFAOYSA-N
CSC1=C(N=C2C=CC(Cl)=CN12)N(C)C(=O)C1=CC(=CC(F)=C1)C(F)F
C17H13ClF3N3OS
null
null
N-[6-chloro-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-3-(difluoromethyl)-5-fluoro-N-methylbenzamide
null
null
null
InChI=1S/C34H41F2N3O5/c1-5-12-39(13-6-2)34(44)26-15-21(3)14-25(19-26)33(43)38-29(18-23-16-27(35)20-28(36)17-23)31(41)30(40)22(4)37-32(42)24-10-8-7-9-11-24/h7-11,14-17,19-20,22,29-31,40-41H,5-6,12-13,18H2,1-4H3,(H,37,42)(H,38,43)/t22-,29+,30-,31-/m1/s1
AWVURPMLCMIFGE-WMEZZDQISA-N
CCCN(CCC)C(=O)C1=CC(=CC(C)=C1)C(=O)N[C@@H](CC1=CC(F)=CC(F)=C1)[C@@H](O)[C@H](O)[C@@H](C)NC(=O)C1=CC=CC=C1
C34H41F2N3O5
CCCN(CCC)C(=O)C1=CC(=CC(C)=C1)C(=O)NC(CC1=CC(F)=CC(F)=C1)C(O)C(O)C(C)NC(=O)C1=CC=CC=C1
1-N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
N3-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(phenylformamido)hexan-2-yl]-5-methyl-N1,N1-dipropylbenzene-1,3-dicarboxamide
{"intermediateNodes":["CHEMONTID:0004219","CHEMONTID:0004220"],"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C69H10/c1-7-2-3-8-5-68-64-56-48-38-28-20-12-10-11-14-18-16(12)24-32-26(18)36-30-22(14)23-15(11)19-17-13(10)21(20)29-35-25(17)33-27(19)37-31(23)41-40(30)50-44(36)54-46(32)52(42(48)34(24)28)60(64)62(54)66-58(50)59-51(41)45(37)55-47(33)53-43(35)49(39(29)38)57(56)65(68)61(53)63(55)67(59)69(66,68)6-9(8)4-7/h2-4H,5-...
AWVWIIDYUNPRKB-UHFFFAOYSA-N
CC1=CC=C2CC34C5=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C(C%20=C%21C%19=C%19C%22=C%23C%24=C(C%13=C%15C%23=C%17%19)C%11=C%11C%24=C%13C%22=C%21C(=C%13C7=C9%11)C6=C3%20)C3=C6C%18=C%16C7=C%14C9=C%12C%10=C%10C8=C5C5=C%10C9=C7C6=C5C43CC2=C1
C69H10
null
null
28-methyltritriacontacyclo[8.8.50.0²,¹¹.0³,⁸.0⁴,¹⁹.0⁵,²².0⁶,²⁴.0⁷,⁵³.0⁹,⁵⁴.0¹²,¹⁷.0¹³,⁶⁸.0¹⁴,⁶⁵.0¹⁵,⁶³.0¹⁶,⁴².0¹⁸,⁴¹.0²⁰,⁴⁰.0²¹,³⁸.0²³,³⁶.0²⁴,³³.0²⁶,³¹.0³³,⁵².0³⁴,⁵⁰.0³⁵,⁴⁷.0³⁷,⁴⁶.0³⁹,⁴⁴.0⁴³,⁶².0⁴⁵,⁶¹.0⁴⁸,⁶⁰.0⁴⁹,⁵⁸.0⁵¹,⁵⁶.0⁵⁵,⁶⁷.0⁵⁷,⁶⁶.0⁵⁹,⁶⁴]octahexaconta-1(19),2(11),3,5,7,9,12,14(65),15(63),16(42),17,20,22,26,28,30,3...
null
null
null
InChI=1S/C18H30O4/c1-4-17-7-5-14(20)15(17)13(6-10-19)18(9-8-17)21-11-16(2,3)12-22-18/h13,15,19H,4-12H2,1-3H3/t13-,15+,17+/m0/s1
AWVYTWJBRWZARN-YSVLISHTSA-N
[H][C@]12[C@H](CCO)C3(CC[C@@]1(CC)CCC2=O)OCC(C)(C)CO3
C18H30O4
[H]C12C(CCO)C3(CCC1(CC)CCC2=O)OCC(C)(C)CO3
null
(3'aS,4'S,7'aR)-7'a-ethyl-4'-(2-hydroxyethyl)-5,5-dimethyl-octahydrospiro[1,3-dioxane-2,5'-inden]-3'-one
null
null
null
InChI=1S/C27H26N4O12S2.2Na/c1-3-42-26(34)22-20(24(32)30(28-22)14-16-5-9-18(10-6-16)44(36,37)38)13-21-23(27(35)43-4-2)29-31(25(21)33)15-17-7-11-19(12-8-17)45(39,40)41;;/h5-13,32H,3-4,14-15H2,1-2H3,(H,36,37,38)(H,39,40,41);;
AWWAMGOGGPJWGG-UHFFFAOYSA-N
CCOC(=O)C1=NN(CC2=CC=C(C=C2)[S](O)(=O)=O)C(=O)C1=CC1=C(O)N(CC2=CC=C(C=C2)[S](O)(=O)=O)N=C1C(=O)OCC.[Na].[Na]
C27H26N4Na2O12S2
null
null
4-{[3-(ethoxycarbonyl)-4-{[3-(ethoxycarbonyl)-5-hydroxy-1-[(4-sulfophenyl)methyl]-1H-pyrazol-4-yl]methylidene}-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]methyl}benzene-1-sulfonic acid disodium
null
null
null
InChI=1S/C26H26N6O/c1-16-29-22-6-2-18(11-23(22)30-16)17-3-7-25-19(10-17)12-31(8-9-33-25)26-21-13-32(20-4-5-20)14-24(21)27-15-28-26/h2-3,6-7,10-11,15,20H,4-5,8-9,12-14H2,1H3,(H,29,30)
AWWBAUBQMKKPHX-UHFFFAOYSA-N
CC1=NC2=CC=C(C=C2N1)C1=CC=C2OCCN(CC2=C1)C1=C2CN(CC2=NC=N1)C1CC1
C26H26N6O
CC1=NC2=C(N1)C=C(C=C2)C3=CC4=C(C=C3)OCCN(C4)C5=NC=NC6=C5CN(C6)C7CC7
4-(6-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
4-{6-cyclopropyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-7-(2-methyl-1H-1,3-benzodiazol-6-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
null
{"wo":1,"ca":1,"us":3}
null
InChI=1S/C14H19NO/c1-4-6-12(5-2)14(16)15-13-9-7-11(3)8-10-13/h5,7-10,12H,2,4,6H2,1,3H3,(H,15,16)
AWWILZUNXSMTIT-UHFFFAOYSA-N
CCCC(C=C)C(=O)NC1=CC=C(C)C=C1
C14H19NO
null
null
2-ethenyl-N-(4-methylphenyl)pentanamide
null
null
null
InChI=1S/C10H14N2O3/c11-10(15)2-1-5-12-8(6-13)3-4-9(12)7-14/h3-4,6,14H,1-2,5,7H2,(H2,11,15)
AWWKQPSRAKZHIF-UHFFFAOYSA-N
C1=C(N(C(=C1)C=O)CCCC(=O)N)CO
C10H14N2O3
C1=C(N(C(=C1)C=O)CCCC(=O)N)CO
4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanamide
4-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]butanamide
null
null
null
InChI=1S/C16H12F3N3O5S2/c1-2-28(23,24)13-5-6-27-14(13)15-21-7-10(8-22-15)12-4-3-11(9-20-12)29(25,26)16(17,18)19/h3-9H,2H2,1H3
AWWPCCUCMFHTIO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(OC=C1)C1=NC=C(C=N1)C1=CC=C(C=N1)[S](=O)(=O)C(F)(F)F
C16H12F3N3O5S2
null
null
2-[3-(ethanesulfonyl)furan-2-yl]-5-(5-trifluoromethanesulfonylpyridin-2-yl)pyrimidine
null
null
null
InChI=1S/C22H24F3N3S/c1-14(2)20-26-27-21(28(20)19-10-8-15(3)9-11-19)29-16(4)12-17-6-5-7-18(13-17)22(23,24)25/h5-11,13-14,16H,12H2,1-4H3
AWWQXQVOPGNLKW-UHFFFAOYSA-N
CC(CC1=CC(=CC=C1)C(F)(F)F)SC1=NN=C(C(C)C)N1C1=CC=C(C)C=C1
C22H24F3N3S
null
null
4-(4-methylphenyl)-3-(propan-2-yl)-5-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}sulfanyl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C22H27NO4.ClH/c24-22(15-19-7-3-1-4-8-19)27-21(16-23-11-13-25-14-12-23)18-26-17-20-9-5-2-6-10-20;/h1-10,21H,11-18H2;1H
AWWRAGUSFBQDFZ-UHFFFAOYSA-N
C1COCC[NH+]1CC(COCC2=CC=CC=C2)OC(=O)CC3=CC=CC=C3.[Cl-]
C22H28ClNO4
C1COCC[NH+]1CC(COCC2=CC=CC=C2)OC(=O)CC3=CC=CC=C3.[Cl-]
(1-morpholin-4-ium-4-yl-3-phenylmethoxypropan-2-yl) 2-phenylacetate chloride
1-(benzyloxy)-3-(morpholin-4-yl)propan-2-yl 2-phenylacetate hydrochloride
{"alternativeParents":["CHEMONTID:0000392","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0003931","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C30H48O4/c1-25(2,33)13-9-14-30(8,34)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h9,13,19,21-22,24,33-34H,10-12,14-18H2,1-8H3/t19-,21-,22+,24-,27-,28+,29+,30-/m0/s1
AWWWGHOHVACNQW-HYHWSNEOSA-N
[H][C@@]1(CC[C@]2(C)[C@]1([H])C(=O)C[C@]1([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CC=CC(C)(C)O
C30H48O4
[H]C1(CCC2(C)C1([H])C(=O)CC1([H])C3(C)CCC(=O)C(C)(C)C3([H])CCC21C)C(C)(O)CC=CC(C)(C)O
null
(1S,3aR,3bR,5aR,9aR,9bR,11aR)-1-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
null
null
null
InChI=1S/C30H33N3O4S.Na/c1-4-5-11-28-29(25-9-7-6-8-10-25)23(3)33(31-28)26-16-14-24(15-17-26)20-21-37-30(34)32-38(35,36)27-18-12-22(2)13-19-27;/h6-10,12-19H,4-5,11,20-21H2,1-3H3,(H,32,34);
AWXHIPBYDYYXHT-UHFFFAOYSA-N
[Na].CCCCC1=NN(C(C)=C1C1=CC=CC=C1)C1=CC=C(CCOC(=O)N[S](=O)(=O)C2=CC=C(C)C=C2)C=C1
C30H33N3NaO4S
[Na].CCCCC1=NN(C(C)=C1C1=CC=CC=C1)C1=CC=C(CCOC(=O)NS(=O)(=O)C2=CC=C(C)C=C2)C=C1
null
2-[4-(3-butyl-5-methyl-4-phenyl-1H-pyrazol-1-yl)phenyl]ethyl N-(4-methylbenzenesulfonyl)carbamate sodium
null
null
null
InChI=1S/C18H21ClN2O2/c1-12(14-4-3-5-15(19)11-14)21-17-8-6-13(10-16(17)20)7-9-18(22)23-2/h3-6,8,10-12,21H,7,9,20H2,1-2H3/t12-/m1/s1
AWXUTGFINPNUCB-GFCCVEGCSA-N
C[C@H](C1=CC(=CC=C1)Cl)NC2=C(C=C(C=C2)CCC(=O)OC)N
C18H21ClN2O2
CC(C1=CC(=CC=C1)Cl)NC2=C(C=C(C=C2)CCC(=O)OC)N
methyl 3-[3-amino-4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]phenyl]propanoate
methyl 3-(3-amino-4-{[(1R)-1-(3-chlorophenyl)ethyl]amino}phenyl)propanoate
null
null
null
InChI=1S/C22H29N5O8/c1-22(2,3)35-21(32)25-13(9-12-7-5-4-6-8-12)20(31)33-10-14-15(28)16(29)19(34-14)27-11-24-18(26-27)17(23)30/h4-8,11,13-16,19,28-29H,9-10H2,1-3H3,(H2,23,30)(H,25,32)/t13-,14+,15+,16+,19+/m0/s1
AWXXHGVKGBCFPO-YAFCLFEMSA-N
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N1)C(N)=O
C22H29N5O8
null
null
[(2R,3S,4R,5R)-5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
null
null
null
InChI=1S/C12H17N6O3P/c1-3-20-22(19,21-4-2)8-11-15-17-12(18-16-11)10-6-5-9(13)7-14-10/h5-7H,3-4,8,13H2,1-2H3
AWYBSVUCORQERI-UHFFFAOYSA-N
CCOP(=O)(CC1=NN=C(N=N1)C2=NC=C(C=C2)N)OCC
C12H17N6O3P
CCOP(=O)(CC1=NN=C(N=N1)C2=NC=C(C=C2)N)OCC
6-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]pyridin-3-amine
diethyl {[6-(5-aminopyridin-2-yl)-1,2,4,5-tetrazin-3-yl]methyl}phosphonate
null
null
null
InChI=1S/C21H23NO/c1-3-5-16-22-19(4-2)21(20(22)23,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h4,6-15,19H,2-3,5,16H2,1H3
AWYBYERLYPCYQQ-UHFFFAOYSA-N
CCCCN1C(C=C)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
C21H23NO
CCCCN1C(C=C)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
null
1-butyl-4-ethenyl-3,3-diphenylazetidin-2-one
null
null
null
InChI=1S/C23H30F2O4/c1-11-6-13-15-8-17-22(18(29)10-26,23(17,24)25)21(15,3)9-16(28)19(13)20(2)5-4-12(27)7-14(11)20/h7,11,13,15-17,19,26,28H,4-6,8-10H2,1-3H3/t11-,13-,15-,16-,17+,19+,20-,21-,22-/m0/s1
AWYCXXVEEBBEIJ-LPCYWYEXSA-N
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](C)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@]1(C(=O)CO)C2(F)F
C23H30F2O4
[H]C12CC3([H])C4([H])CC(C)C5=CC(=O)CCC5(C)C4([H])C(O)CC3(C)C1(C(=O)CO)C2(F)F
null
(1S,2S,4R,6R,7S,9S,10S,11R,17S)-5,5-difluoro-9-hydroxy-6-(2-hydroxyacetyl)-7,11,17-trimethylpentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-15-en-14-one
null
null
null
InChI=1S/C48H80N14O11/c1-27(2)23-31(50)41(66)56-29(5)40(65)58-33(15-9-10-20-49)43(68)60-35(25-30-13-7-6-8-14-30)46(71)62-22-12-17-37(62)45(70)59-32(16-11-21-54-48(52)53)42(67)55-26-39(64)57-34(18-19-38(51)63)44(69)61-36(47(72)73)24-28(3)4/h6-8,13-14,27-29,31-37H,9-12,15-26,49-50H2,1-5H3,(H2,51,63)(H,55,67)(H,56,66)(H,5...
AWYDWGPVQBNYOO-RHSGIQQLSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
C48H80N14O11
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanamido]hexanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]acetamido}-4-carbamoylbutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C18H20F3N7O4/c1-12(18(19,20)21)27-31-10-17(29)28-6-4-14(5-7-28)32-16-3-2-15(25-26-16)30-9-13-8-23-24-11-22-13/h2-3,8,11,14H,4-7,9-10H2,1H3
AWYGWWCBQFKIFN-UHFFFAOYSA-N
CC(=NOCC(=O)N1CCC(CC1)OC1=CC=C(OCC2=NC=NN=C2)N=N1)C(F)(F)F
C18H20F3N7O4
null
null
1-[4-({6-[(1,2,4-triazin-5-yl)methoxy]pyridazin-3-yl}oxy)piperidin-1-yl]-2-{[(1,1,1-trifluoropropan-2-ylidene)amino]oxy}ethan-1-one
null
null
null
InChI=1S/C27H34N2O3/c1-26(2,3)23(24(30)28-32)29-19-18-27(4,25(29)31)17-16-22-14-12-21(13-15-22)11-10-20-8-6-5-7-9-20/h5-15,23,32H,16-19H2,1-4H3,(H,28,30)/t23-,27?/m0/s1
AWYITUJZNCUTMF-DCCUJTHKSA-N
CC(C)(C)[C@@H](N1CCC(C)(CCC2=CC=C(C=CC3=CC=CC=C3)C=C2)C1=O)C(=O)NO
C27H34N2O3
CC(C)(C)C(N1CCC(C)(CCC2=CC=C(C=CC3=CC=CC=C3)C=C2)C1=O)C(=O)NO
null
(2R)-N-hydroxy-3,3-dimethyl-2-(3-methyl-2-oxo-3-{2-[4-(2-phenylethenyl)phenyl]ethyl}pyrrolidin-1-yl)butanamide
null
null
null
InChI=1S/C10H10F3N3OS2/c1-14-19(2)5-6-3-7(18-4-6)8-15-9(17-16-8)10(11,12)13/h3-4H,5H2,1-2H3
AWYKHIVIUIVNQM-UHFFFAOYSA-N
CN=[S](C)CC1=CSC(=C1)C1=NOC(=N1)C(F)(F)F
C10H10F3N3OS2
CN=S(C)CC1=CSC(=C1)C1=NOC(=N1)C(F)(F)F
null
N,S-dimethyl-S-({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl}methyl)-λ⁴-sulfanimine
null
null
null
InChI=1S/3C19H26NSi.Ir/c3*1-19(2,3)13-16-12-17(21(4,5)6)14-20-18(16)15-10-8-7-9-11-15;/h3*7-10,12,14H,13H2,1-6H3;/q3*-1;+3
AWYLEQZPNMCWCE-UHFFFAOYSA-N
CC(C)(C)CC1=C2C3=CC=CC=[C-]3[Ir+3]34([C-]5=CC=CC=C5C5=C(CC(C)(C)C)C=C(C=[N]35)[Si](C)(C)C)([C-]3=CC=CC=C3C3=C(CC(C)(C)C)C=C(C=[N]43)[Si](C)(C)C)[N]2=CC(=C1)[Si](C)(C)C
C57H78IrN3Si3
null
null
null
null
null
null
InChI=1S/C51H42BNSe/c1-49(2,3)32-23-25-43-37(27-32)38-28-34(50(4,5)6)30-42-48(38)53(43)44-21-14-22-46-47(44)52(42)41-29-33(24-26-45(41)54-46)51(31-15-8-7-9-16-31)39-19-12-10-17-35(39)36-18-11-13-20-40(36)51/h7-30H,1-6H3
AWYOLPRWEYYJMV-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2N3C4=C(C=C(C=C4B4C5=CC(=CC=C5[Se]C5=C4C3=CC=C5)C3(C4=CC=CC=C4C4=CC=CC=C34)C3=CC=CC=C3)C(C)(C)C)C2=C1
C51H42BNSe
CC(C)(C)C1=CC=C2N3C4=C(C=C(C=C4B4C5=CC(=CC=C5[Se]C5=C4C3=CC=C5)C3(C4=CC=CC=C4C4=CC=CC=C34)C3=CC=CC=C3)C(C)(C)C)C2=C1
null
6,11-di-tert-butyl-17-(9-phenyl-9H-fluoren-9-yl)-21-selena-2-aza-14-boraheptacyclo[12.11.1.1²,⁹.0³,⁸.0¹⁵,²⁰.0²²,²⁶.0¹³,²⁷]heptacosa-1(25),3,5,7,9(27),10,12,15,17,19,22(26),23-dodecaene
null
null
null
InChI=1S/C15H15N3O/c1-18(2)10-8-13-15(14(9-10)19-3)17-12-7-5-4-6-11(12)16-13/h4-9H,1-3H3
AWYQCKBCOAFMKF-UHFFFAOYSA-N
COC1=CC(=CC2=C1N=C1C=CC=CC1=N2)N(C)C
C15H15N3O
null
null
4-methoxy-N,N-dimethylphenazin-2-amine
null
null
null
InChI=1S/C23H26N6O4.ClH/c1-4-33-20(30)10-18-23(32)29(3)12-15-9-14(6-8-16(15)26-18)22(31)24-11-19-27-17-7-5-13(2)25-21(17)28-19;/h5-9,18,26H,4,10-12H2,1-3H3,(H,24,31)(H,25,27,28);1H/t18-;/m0./s1
AWYTXJISTDDCTH-FERBBOLQSA-N
Cl.CCOC(=O)C[C@@H]1NC2=CC=C(C=C2CN(C)C1=O)C(=O)NCC1=NC2=NC(C)=CC=C2N1
C23H27ClN6O4
null
null
ethyl 2-[(2S)-4-methyl-7-[({5-methyl-1H-imidazo[4,5-b]pyridin-2-yl}methyl)carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetate hydrochloride
null
null
null
InChI=1S/C18H19N3O3/c1-3-23-18(22)17(20-24-4-2)21-15-8-6-5-7-13(15)14-10-9-12(19)11-16(14)21/h5-11H,3-4,19H2,1-2H3/b20-17+
AWYXLMFKVOILTN-LVZFUZTISA-N
CCO\N=C(\N1C2=CC=CC=C2C2=CC=C(N)C=C12)C(=O)OCC
C18H19N3O3
null
null
ethyl (2E)-2-(2-amino-9H-carbazol-9-yl)-2-(ethoxyimino)acetate
null
null
null
InChI=1S/C11H21NO4/c1-2-3-4-12-5-7-8(14)9(15)10(16)11(7,12)6-13/h7-10,13-16H,2-6H2,1H3/t7-,8+,9+,10-,11-/m1/s1
AWYYUUJABBFPMF-SUYSEYJUSA-N
[H][C@]12CN(CCCC)[C@@]1(CO)[C@H](O)[C@@H](O)[C@H]2O
C11H21NO4
null
null
(1S,2S,3S,4S,5S)-6-butyl-5-(hydroxymethyl)-6-azabicyclo[3.2.0]heptane-2,3,4-triol
null
null
null
InChI=1S/C21H18Cl2F3N5O5/c1-11-3-4-16(8-17(11)31(12(2)32)28-18(33)9-30(35)36)29-10-20(21(24,25)26,27-19(29)34)13-5-14(22)7-15(23)6-13/h3-8H,9-10H2,1-2H3,(H,27,34)(H,28,33)
AWZAHDQYEDLDEA-UHFFFAOYSA-N
CC(=O)N(NC(=O)C[N](=O)=O)C1=C(C)C=CC(=C1)N1CC(NC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C21H18Cl2F3N5O5
CC(=O)N(NC(=O)CN(=O)=O)C1=C(C)C=CC(=C1)N1CC(NC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
null
N-{5-[4-(3,5-dichlorophenyl)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2-methylphenyl}-N'-(2-nitroacetyl)acetohydrazide
null
null
null
InChI=1S/C16H8F7N3O3S/c1-28-10-5-12(29-13-6-11(25-30-13)16(21,22)23)24-26(14(10)27)7-2-3-8(9(17)4-7)15(18,19)20/h2-6H,1H3
AWZAHKHTOAUDKJ-UHFFFAOYSA-N
COC1=CC(OC2=CC(=NS2)C(F)(F)F)=NN(C2=CC(F)=C(C=C2)C(F)(F)F)C1=O
C16H8F7N3O3S
null
null
2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-{[3-(trifluoromethyl)-1,2-thiazol-5-yl]oxy}-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C21H11Cl2F4N5O/c22-14-8-16(30-19(23)17(14)32-10-11(24)9-29-32)12-4-1-2-6-15(12)31-20(33)13-5-3-7-28-18(13)21(25,26)27/h1-10H,(H,31,33)
AWZDMQCQBQVATD-UHFFFAOYSA-N
FC1=CN(N=C1)C1=C(Cl)C=C(N=C1Cl)C1=C(NC(=O)C2=C(N=CC=C2)C(F)(F)F)C=CC=C1
C21H11Cl2F4N5O
null
null
N-{2-[4,6-dichloro-5-(4-fluoro-1H-pyrazol-1-yl)pyridin-2-yl]phenyl}-2-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C29H32F5N9O4S2/c1-17-12-22(26(30)31)37-43(17)15-25(44)41-8-10-42(11-9-41)28-35-27(39-48-28)23-14-24(47-38-23)20-5-3-4-18-6-7-19(13-21(18)20)36-40(2)49(45,46)16-29(32,33)34/h3-5,12,24,26H,6-11,13-16H2,1-2H3
AWZDNXWRCURPEX-UHFFFAOYSA-N
CN(N=C1CCC2=CC=CC(C3CC(=NO3)C3=NSC(=N3)N3CCN(CC3)C(=O)CN3N=C(C=C3C)C(F)F)=C2C1)[S](=O)(=O)CC(F)(F)F
C29H32F5N9O4S2
null
null
N'-(8-{3-[5-(4-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-1,2,4-thiadiazol-3-yl]-4,5-dihydro-1,2-oxazol-5-yl}-1,2,3,4-tetrahydronaphthalen-2-ylidene)-2,2,2-trifluoro-N-methylethane-1-sulfonohydrazide
null
null
null
InChI=1S/C29H32F2O2S/c1-2-5-19-8-13-26(32-18-19)21-11-9-20(10-12-21)22-16-24(30)29(25(31)17-22)27-14-15-28(34-27)33-23-6-3-4-7-23/h9-12,14-17,19,23,26H,2-8,13,18H2,1H3/t19-,26+/m0/s1
AWZFVJQRAYBCGI-LOUQGOMISA-N
CCC[C@H]1CC[C@@H](OC1)C1=CC=C(C=C1)C1=CC(F)=C(C2=CC=C(OC3CCCC3)S2)C(F)=C1
C29H32F2O2S
null
null
(2R,5S)-2-{4'-[5-(cyclopentyloxy)thiophen-2-yl]-3',5'-difluoro-[1,1'-biphenyl]-4-yl}-5-propyloxane
null
null
null
InChI=1S/C24H23NOS/c1-16-5-2-8-19(13-16)27-23-14-18(10-11-22(23)26)21-15-25-12-4-7-17-6-3-9-20(21)24(17)25/h2-3,5-6,8-9,13-15,18H,4,7,10-12H2,1H3
AWZGINPUFAAVOD-UHFFFAOYSA-N
CC1=CC=CC(SC2=CC(CCC2=O)C2=CN3CCCC4=C3C2=CC=C4)=C1
C24H23NOS
CC1=CC=CC(SC2=CC(CCC2=O)C2=CN3CCCC4=C3C2=CC=C4)=C1
null
4-{1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-3-yl}-2-[(3-methylphenyl)sulfanyl]cyclohex-2-en-1-one
null
null
null
InChI=1S/C41H30N6O2S/c1-2-21-45-34-20-12-10-18-32(34)41(39(45)49)37(31-23-47(28-15-7-4-8-16-28)44-36(31)27-13-5-3-6-14-27)40(25-42,35-24-50-26-46(35)41)38(48)30-22-43-33-19-11-9-17-29(30)33/h1,3-20,22-23,35,37,43H,21,24,26H2/t35?,37-,40+,41+/m1/s1
AWZHHWRMZNFBCL-DTRQYILYSA-N
[H]C12CSCN1[C@@]1([C@H](C3=CN(N=C3C3=CC=CC=C3)C3=CC=CC=C3)[C@@]2(C#N)C(=O)C2=CNC3=CC=CC=C23)C(=O)N(CC#C)C2=CC=CC=C12
C41H30N6O2S
[H]C12CSCN1C1(C(C3=CN(N=C3C3=CC=CC=C3)C3=CC=CC=C3)C2(C#N)C(=O)C2=CNC3=CC=CC=C23)C(=O)N(CC#C)C2=CC=CC=C12
(5R,6R,7R)-6-(1,3-diphenylpyrazol-4-yl)-7-(1H-indole-3-carbonyl)-2'-oxo-1'-prop-2-ynylspiro[1,3,6,7a-tetrahydropyrrolo[1,2-c][1,3]thiazole-5,3'-indole]-7-carbonitrile
(3R,6'R,7'R)-6'-(1,3-diphenyl-1H-pyrazol-4-yl)-7'-(1H-indole-3-carbonyl)-2-oxo-1-(prop-2-yn-1-yl)-1,2,3',6',7',7'a-hexahydro-1'H-spiro[indole-3,5'-pyrrolo[1,2-c][1,3]thiazole]-7'-carbonitrile
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0002497","CHEMONTID:0001834","CHEMONTID:0003671","CHEMONTID:0002257","CHEMONTID:0002279","CHEMONTID:0001118","CHEMONTID:0003449","CHEMONTID:0003890","CHEMONTID:0000226","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004478","CHEMONTID:000036...
null
null
InChI=1S/C19H15F8NO3/c1-9(2)29-14-8-28-7-13(20)15(14)16(18(24,25)31-16)12-5-4-11(6-10(12)3)30-19(26,27)17(21,22)23/h4-9H,1-3H3
AWZJJKAGVGDMBG-UHFFFAOYSA-N
CC(C)OC1=CN=CC(F)=C1C1(OC1(F)F)C1=C(C)C=C(OC(F)(F)C(F)(F)F)C=C1
C19H15F8NO3
null
null
4-{3,3-difluoro-2-[2-methyl-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]oxiran-2-yl}-3-fluoro-5-(propan-2-yloxy)pyridine
null
null
null
InChI=1S/C19H32N6O14P2S/c1-24(2)10-11(28)9(36-15(10)7-3-21-18-17(20)22-6-23-25(7)18)5-35-41(34,42)39-40(32,33)38-19-14(31)12(29)13(30)16(37-19)8(27)4-26/h3,6,8-16,19,26-31H,4-5H2,1-2H3,(H,32,33)(H,34,42)(H2,20,22,23)/t8-,9+,10+,11+,12-,13-,14-,15-,16+,19-,41?/m0/s1
AWZJTBYCFUGIRN-KVFMZBBHSA-N
[H][C@@]1(O[C@@H](O[P](O)(=O)O[P](S)(=O)OC[C@H]2O[C@H]([C@@H]([C@@H]2O)N(C)C)C2=CN=C3N2N=CN=C3N)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
C19H32N6O14P2S
[H]C1(OC(OP(O)(=O)OP(S)(=O)OCC2OC(C(C2O)N(C)C)C2=CN=C3N2N=CN=C3N)C(O)C(O)C1O)C(O)CO
null
[({[(2R,3S,4R,5R)-5-{4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl}-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy}(sulfanyl)phosphoryl)oxy]({[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy})phosphinic acid
null
null
null
InChI=1S/C38H45ClN2O11/c1-21-9-8-10-30(48-7)38(46)19-29(50-36(45)40-38)22(2)35-37(4,52-35)31(51-33(44)20-49-26-13-11-25(12-14-26)23(3)42)18-32(43)41(5)27-16-24(15-21)17-28(47-6)34(27)39/h8-14,16-17,22,29-31,35,46H,15,18-20H2,1-7H3,(H,40,45)/b10-8+,21-9+/t22-,29+,30-,31+,35+,37+,38+/m1/s1
AWZOGVJEFHZQGD-HQCANRSASA-N
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)COC5=CC=C(C=C5)C(=O)C)C)\C)OC)(NC(=O)O2)O
C38H45ClN2O11
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)COC5=CC=C(C=C5)C(=O)C)C)C)OC)(NC(=O)O2)O
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-(4-acetylphenoxy)acetate
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18-pentaen-6-yl 2-(4-acetylphenoxy)acetate
null
null
null
InChI=1S/C33H39Cl2N5O7/c1-19-14-20(2)16-22(15-19)28(41)40(33(4,5)6)39(29(42)24-12-11-13-25(45-10)21(24)3)31(30(43)38(9)37(7)8)47-32(44)46-23-17-26(34)36-27(35)18-23/h11-18,31H,1-10H3
AWZQEDWLEJTYKG-UHFFFAOYSA-N
COC1=CC=CC(C(=O)N(C(OC(=O)OC2=CC(Cl)=NC(Cl)=C2)C(=O)N(C)N(C)C)N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C
C33H39Cl2N5O7
null
null
2-[N-tert-butyl-1-(3,5-dimethylphenyl)-N'-(3-methoxy-2-methylbenzoyl)formohydrazido]-2-({[(2,6-dichloropyridin-4-yl)oxy]carbonyl}oxy)-N,N',N'-trimethylacetohydrazide
null
null
null
InChI=1S/C57H36N4O/c1-4-15-37(16-5-1)39-27-29-40(30-28-39)42-21-14-22-44(33-42)56-58-55(41-19-8-3-9-20-41)59-57(60-56)49-35-45(61-50-25-12-10-23-46(50)47-24-11-13-26-51(47)61)36-53-54(49)48-32-31-43(34-52(48)62-53)38-17-6-2-7-18-38/h1-36H
AWZQFASZQUAFDP-UHFFFAOYSA-N
O1C2=CC(=CC=C2C2=C(C=C(C=C12)N1C2=CC=CC=C2C2=CC=CC=C12)C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C57H36N4O
O1C2=CC(=CC=C2C2=C(C=C(C=C12)N1C2=CC=CC=C2C2=CC=CC=C12)C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
9-{3-[4-(3-{[1,1'-biphenyl]-4-yl}phenyl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-9H-carbazole
null
null
null
InChI=1S/C25H36N4O5/c1-16(2)15-20(23(30)31)26-22-21(17(3)27-34-22)18-7-9-19(10-8-18)28-11-13-29(14-12-28)24(32)33-25(4,5)6/h7-10,16,20,26H,11-15H2,1-6H3,(H,30,31)/t20-/m0/s1
AWZVBTOERBYORX-FQEVSTJZSA-N
CC1=NOC(=C1C2=CC=C(C=C2)N3CCN(CC3)C(=O)OC(C)(C)C)N[C@@H](CC(C)C)C(=O)O
C25H36N4O5
CC1=NOC(=C1C2=CC=C(C=C2)N3CCN(CC3)C(=O)OC(C)(C)C)NC(CC(C)C)C(=O)O
(2S)-4-methyl-2-[[3-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-1,2-oxazol-5-yl]amino]pentanoic acid
(2S)-2-{[4-(4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}phenyl)-3-methyl-1,2-oxazol-5-yl]amino}-4-methylpentanoic acid
{"alternativeParents":["CHEMONTID:0001984","CHEMONTID:0003359","CHEMONTID:0004146","CHEMONTID:0002410","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004176","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:000183...
{"ca":1,"ep":3,"jp":2,"us":2,"wo":2}
null
InChI=1S/C18H19NO5S/c1-3-24-14-10-8-13(9-11-14)17(12(2)19(22)23)25-16-7-5-4-6-15(16)18(20)21/h4-12,17H,3H2,1-2H3,(H,20,21)
AWZYAFYDIPZJRO-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C(C(C)[N+](=O)[O-])SC2=CC=CC=C2C(=O)O
C18H19NO5S
CCOC1=CC=C(C=C1)C(C(C)[N+](=O)[O-])SC2=CC=CC=C2C(=O)O
2-[1-(4-ethoxyphenyl)-2-nitropropyl]sulfanylbenzoic acid
2-{[1-(4-ethoxyphenyl)-2-nitropropyl]sulfanyl}benzoic acid
null
null
null
InChI=1S/C20H19ClF2N2O4S/c1-4-6-12-17(28-14(26)5-2)16(18(27)25(3)24-12)15-11-9-10(21)7-8-13(11)30-19(15)29-20(22)23/h7-9,20H,4-6H2,1-3H3
AWZZFCWKDUTRMU-UHFFFAOYSA-N
CCCC1=NN(C)C(=O)C(C2=C(OC(F)F)SC3=CC=C(Cl)C=C23)=C1OC(=O)CC
C20H19ClF2N2O4S
null
null
5-[5-chloro-2-(difluoromethoxy)-1-benzothiophen-3-yl]-1-methyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C22H33N3O5/c1-16(2)14-17(15-20(26)24-29)21(27)23-19-10-6-7-11-25(22(19)28)12-13-30-18-8-4-3-5-9-18/h3-5,8-9,16-17,19,29H,6-7,10-15H2,1-2H3,(H,23,27)(H,24,26)/t17-,19+/m1/s1
AWZZZYKHBJFDFK-MJGOQNOKSA-N
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCOC2=CC=CC=C2)C1=O
C22H33N3O5
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCOc2ccccc2)C1=O
(2R)-N'-hydroxy-2-(2-methylpropyl)-N-[(3S)-2-oxo-1-(2-phenoxyethyl)azepan-3-yl]butanediamide
(2R)-N'-hydroxy-2-(2-methylpropyl)-N-[(3S)-2-oxo-1-(2-phenoxyethyl)azepan-3-yl]butanediamide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000163","CHEMONTID:0000307","CHEMONTID:0000128","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0000376","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C14H20O3/c1-3-4-5-6-9-17-13-8-7-11(2)10-12(13)14(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)
AXAITLGUWDUETQ-UHFFFAOYSA-N
CCCCCCOC1=C(C=C(C=C1)C)C(=O)O
C14H20O3
CCCCCCOC1=C(C=C(C=C1)C)C(=O)O
2-hexoxy-5-methylbenzoic acid
2-(hexyloxy)-5-methylbenzoic acid
null
null
null
InChI=1S/C24H19ClN2OS2/c1-30-23-10-9-21(28)24(23)22(29)12-19(16-5-7-18(25)8-6-16)20(14-27)17-4-2-3-15(11-17)13-26/h2-8,11,19-20H,9-10,12H2,1H3
AXAKZNYLHGJLAZ-UHFFFAOYSA-N
CSC1=C(C(=S)CC(C(C#N)C2=CC(=CC=C2)C#N)C2=CC=C(Cl)C=C2)C(=O)CC1
C24H19ClN2OS2
null
null
3-[2-(4-chlorophenyl)-1-cyano-4-[2-(methylsulfanyl)-5-oxocyclopent-1-en-1-yl]-4-sulfanylidenebutyl]benzonitrile
null
null
null
InChI=1S/C20H17Cl2FN8O3/c1-11(32)28(2)16-9-24-8-13(21)19(16)30-7-6-17(25-30)34-10-12-15(5-4-14(23)18(12)22)31-20(33)29(3)26-27-31/h4-9H,10H2,1-3H3
AXAMNBDRJDPOLO-UHFFFAOYSA-N
CN(C(C)=O)C1=CN=CC(Cl)=C1N1C=CC(OCC2=C(C=CC(F)=C2Cl)N2N=NN(C)C2=O)=N1
C20H17Cl2FN8O3
null
null
N-[5-chloro-4-(3-{[2-chloro-3-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)pyridin-3-yl]-N-methylacetamide
null
null
null
InChI=1S/C14H27N/c1-2-3-4-5-8-13-9-6-10-14-11-7-12-15(13)14/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
AXAQOPLJIFRMGI-KGLIPLIRSA-N
[H][C@]12CCCN1[C@H](CCCCCC)CCC2
C14H27N
[H]C12CCCN1C(CCCCCC)CCC2
(5R,8aS)-5-hexyl-1,2,3,5,6,7,8,8a-octahydroindolizine
(5R,8aS)-5-hexyl-octahydroindolizine
null
null
null
InChI=1S/C15H16N2O2/c1-11(18)14-4-3-9-16-15(14)17-10-12-5-7-13(19-2)8-6-12/h3-9H,10H2,1-2H3,(H,16,17)
AXAQRXGYSSOCQC-UHFFFAOYSA-N
CC(=O)C1=C(N=CC=C1)NCC2=CC=C(C=C2)OC
C15H16N2O2
CC(=O)C1=C(N=CC=C1)NCC2=CC=C(C=C2)OC
1-[2-[(4-methoxyphenyl)methylamino]pyridin-3-yl]ethanone
1-(2-{[(4-methoxyphenyl)methyl]amino}pyridin-3-yl)ethan-1-one
null
null
null
InChI=1S/C14H16ClF3N2O3S/c1-3-5-11-8-10(9-20-11)14(15,12(21)19-4-2)24(22,23)7-6-13(16,17)18/h1,8-9,20H,4-7H2,2H3,(H,19,21)
AXAQRXHHRSQMCK-UHFFFAOYSA-N
CCNC(=O)C(Cl)(C1=CNC(CC#C)=C1)[S](=O)(=O)CCC(F)(F)F
C14H16ClF3N2O3S
null
null
2-chloro-N-ethyl-2-[5-(prop-2-yn-1-yl)-1H-pyrrol-3-yl]-2-(3,3,3-trifluoropropanesulfonyl)acetamide
null
null
null
InChI=1S/C24H23N7O3/c25-21(33)22-26-23(31(27-22)19-9-8-16-5-1-2-6-17(16)15-19)24(34)28-29-13-10-18(11-14-29)30-12-4-3-7-20(30)32/h1-9,12,15,18H,10-11,13-14H2,(H2,25,33)(H,28,34)
AXARPWIMDBZADL-UHFFFAOYSA-N
NC(=O)C1=NN(C(=N1)C(=O)NN1CCC(CC1)N1C=CC=CC1=O)C1=CC2=C(C=CC=C2)C=C1
C24H23N7O3
NC(=O)C1=NN(C(=N1)C(=O)NN1CCC(CC1)N1C=CC=CC1=O)C1=CC2=C(C=CC=C2)C=C1
null
1-(naphthalen-2-yl)-N5-[4-(2-oxo-1,2-dihydropyridin-1-yl)piperidin-1-yl]-1H-1,2,4-triazole-3,5-dicarboxamide
null
null
null
InChI=1S/C21H18F6O6/c1-3-30-17(28)19(18(29)31-4-2,32-15-9-5-13(6-10-15)20(22,23)24)33-16-11-7-14(8-12-16)21(25,26)27/h5-12H,3-4H2,1-2H3
AXARVIDHNANQIL-UHFFFAOYSA-N
CCOC(=O)C(C(=O)OCC)(OC1=CC=C(C=C1)C(F)(F)F)OC2=CC=C(C=C2)C(F)(F)F
C21H18F6O6
CCOC(=O)C(C(=O)OCC)(OC1=CC=C(C=C1)C(F)(F)F)OC2=CC=C(C=C2)C(F)(F)F
diethyl 2,2-bis[4-(trifluoromethyl)phenoxy]propanedioate
1,3-diethyl 2,2-bis[4-(trifluoromethyl)phenoxy]propanedioate
null
null
null
InChI=1S/C19H9Cl2F5N4O2/c1-32-17(31)30(29-15(9-28)11-4-2-10(8-27)3-5-11)16-13(20)6-12(7-14(16)21)18(22,23)19(24,25)26/h2-7H,1H3/b29-15+
AXATVTUPGFDKKT-WKULSOCRSA-N
COC(=O)N(\N=C(/C#N)C1=CC=C(C=C1)C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)C(F)(F)F
C19H9Cl2F5N4O2
null
null
(Z)-4-cyano-N-[2,6-dichloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1-carbohydrazonoyl cyanide
null
null
null
InChI=1S/C54H46N2O2P2.2ClH/c57-53-33-31-43(41-59(47-19-7-1-8-20-47,48-21-9-2-10-22-48)49-23-11-3-12-24-49)37-45(53)39-55-35-36-56-40-46-38-44(32-34-54(46)58)42-60(50-25-13-4-14-26-50,51-27-15-5-16-28-51)52-29-17-6-18-30-52;;/h1-34,37-40H,35-36,41-42H2;2*1H
AXAWPQDBEIJDRW-UHFFFAOYSA-N
OC1=CC=C(C[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1C=NCCN=CC1=C(O)C=CC(C[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C1.[Cl-].[Cl-]
C54H48Cl2N2O2P2
null
null
({4-hydroxy-3-[({2-[({2-hydroxy-5-[(triphenylphosphaniumyl)methyl]phenyl}methylidene)amino]ethyl}imino)methyl]phenyl}methyl)triphenylphosphanium dichloride
null
null
null
InChI=1S/C23H20F3N5O2S2/c1-13-5-3-7-18(31-22(32)30(2)28-29-31)16(13)12-34-21(35-14-9-10-14)27-20-11-15-17(23(24,25)26)6-4-8-19(15)33-20/h3-8,11,14H,9-10,12H2,1-2H3
AXAXHQQAQJRSMG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(SC2CC2)=NC2=CC3=C(C=CC=C3O2)C(F)(F)F)C(C)=CC=C1
C23H20F3N5O2S2
null
null
1-[2-({[(cyclopropylsulfanyl)({[4-(trifluoromethyl)-1-benzofuran-2-yl]imino})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H21ClN4O2S/c22-17-7-4-8-18(14-17)26-19(13-16-5-2-1-3-6-16)23-24-21(26)29-15-20(27)25-9-11-28-12-10-25/h1-8,14H,9-13,15H2
AXBAPTBXDGXAQM-UHFFFAOYSA-N
C1COCCN1C(=O)CSC2=NN=C(N2C3=CC(=CC=C3)Cl)CC4=CC=CC=C4
C21H21ClN4O2S
O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)N1CCOCC1
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
2-{[5-benzyl-4-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000392","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001167","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C40H43N11O/c41-40-44-38(45-46-40)27-9-7-14-32(22-27)51-37-34(35(47-51)25-48-21-19-42-26-48)18-20-49(39(37)52)36-17-16-28(23-43-36)33-15-6-1-8-29(33)24-50(30-10-2-3-11-30)31-12-4-5-13-31/h1,6-9,14-17,19,21-23,26,30-31H,2-5,10-13,18,20,24-25H2,(H3,41,44,45,46)
AXBCDXVTXSHMRC-UHFFFAOYSA-N
NC1=NN=C(N1)C1=CC=CC(=C1)N1N=C(CN2C=CN=C2)C2=C1C(=O)N(CC2)C1=CC=C(C=N1)C1=C(CN(C2CCCC2)C2CCCC2)C=CC=C1
C40H43N11O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(5-{2-[(dicyclopentylamino)methyl]phenyl}pyridin-2-yl)-3-[(1H-imidazol-1-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
null
null
null
InChI=1S/C31H39F5N6O4S/c1-3-12-42(47(43,44)17-16-45-20-30(32,33)31(34,35)36)14-13-41-19-25(23-9-10-26-24(18-23)11-15-46-26)27(29-37-39-40-38-29)28(41)22-7-5-21(4-2)6-8-22/h5-10,18,25,27-28H,3-4,11-17,19-20H2,1-2H3,(H,37,38,39,40)/t25-,27-,28+/m1/s1
AXBCEOGOWMVHPA-KZQOYIJHSA-N
CCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)C=C1)C1=NN=NN1)C1=CC=C2OCCC2=C1)[S](=O)(=O)CCOCC(F)(F)C(F)(F)F
C31H39F5N6O4S
null
null
N-{2-[(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethylphenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]ethyl}-2-(2,2,3,3,3-pentafluoropropoxy)-N-propylethane-1-sulfonamide
null
null
null
InChI=1S/C26H33NO6Si/c1-26(2,3)34(19-10-6-4-7-11-19,20-12-8-5-9-13-20)33-25-21(16-28)31-17-32-24(25)18-14-22(29)27-23(30)15-18/h4-13,18,21,24-25,28H,14-17H2,1-3H3,(H,27,29,30)/t21-,24+,25+/m1/s1
AXBGVAXZYFIJBY-ZODMCCGTSA-N
CC(C)(C)[Si](O[C@H]1[C@@H](CO)OCO[C@H]1C1CC(=O)NC(=O)C1)(C1=CC=CC=C1)C1=CC=CC=C1
C26H33NO6Si
CC(C)(C)[Si](OC1C(CO)OCOC1C1CC(=O)NC(=O)C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
4-[(4S,5R,6R)-5-[(tert-butyldiphenylsilyl)oxy]-6-(hydroxymethyl)-1,3-dioxan-4-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C13H20O2/c1-3-6-13-10(4-5-11(13)14)7-9(2)8-12(13)15/h3,9-11,14H,1,4-8H2,2H3/t9-,10-,11+,13+/m1/s1
AXBKPQJWZWDTSQ-DCQANWLSSA-N
[H][C@]12CC[C@H](O)[C@@]1(CC=C)C(=O)C[C@H](C)C2
C13H20O2
CC1CC2CCC(C2(C(=O)C1)CC=C)O
(3S,3aS,6R,7aR)-3-hydroxy-6-methyl-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
(3S,3aS,6R,7aR)-3-hydroxy-6-methyl-3a-(prop-2-en-1-yl)-octahydro-1H-inden-4-one
null
null
null
InChI=1S/C21H27N3O3/c25-19-8-4-1-5-16(19)15-23-11-9-22(10-12-23)13-14-24-20(26)17-6-2-3-7-18(17)21(24)27/h2-3,6-7,16H,1,4-5,8-15H2
AXBKXMGNBWZZOX-UHFFFAOYSA-N
O=C1N(CCN2CCN(CC3CCCCC3=O)CC2)C(=O)C2=CC=CC=C12
C21H27N3O3
null
null
2-(2-{4-[(2-oxocyclohexyl)methyl]piperazin-1-yl}ethyl)-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C20H22ClN5O4/c1-3-26-19(28)14(12-23-26)17(27)15-20(29)25(9-6-10-30-4-2)16(18(21)24-15)13-7-5-8-22-11-13/h5,7-8,11-12,28H,3-4,6,9-10H2,1-2H3
AXBLXBMHOXRLCP-UHFFFAOYSA-N
CCOCCCN1C(=O)C(=NC(Cl)=C1C1=CN=CC=C1)C(=O)C1=C(O)N(CC)N=C1
C20H22ClN5O4
null
null
5-chloro-1-(3-ethoxypropyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-(pyridin-3-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C158H260N40O43/c1-23-88(16)126(194-155(238)127(89(17)24-2)193-136(219)99(48-36-38-56-160)178-151(234)118-50-40-62-198(118)158(241)128(90(18)25-3)195-145(228)106(67-86(12)13)180-130(213)91(19)170-138(221)108(69-96-43-31-27-32-44-96)182-143(226)107(174-121(209)71-163)68-95-41-29-26-30-42-95)154(237)190-115(80-20...
AXBMNRJOQUQSCQ-XNXZPXLCSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C...
C158H260N40O43
null
null
(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2R)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-3-phenylpropanamid...
null
null
null
InChI=1S/C18H25FN2O4S/c1-6-24-18(17(26)20-11(2)12(3)22-4)10-16(21-25-18)13-7-14(19)9-15(8-13)23-5/h7-9,11-12H,6,10H2,1-5H3,(H,20,26)
AXBMTCKCMHUAHI-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(OC)=CC(F)=C1)C(=S)NC(C)C(C)OC
C18H25FN2O4S
null
null
5-ethoxy-3-(3-fluoro-5-methoxyphenyl)-N-(3-methoxybutan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/C6H12N2O4/c1-5(7,3(9)10)6(2,8)4(11)12/h7-8H2,1-2H3,(H,9,10)(H,11,12)
AXBOICDESQBODE-UHFFFAOYSA-N
CC(N)(C(O)=O)C(C)(N)C(O)=O
C6H12N2O4
CC(C(=O)O)(C(C)(C(=O)O)N)N
2,3-diamino-2,3-dimethylbutanedioic acid
2,3-diamino-2,3-dimethylbutanedioic acid
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{"us":1,"wo":1}
null
InChI=1S/C19H16F2N2O4/c20-11-19(24)27-10-9-17(13-3-7-16(8-4-13)23(25)26)18(12-22)14-1-5-15(21)6-2-14/h1-8,17-18H,9-11H2/t17-,18+/m1/s1
AXBQAWBUSQWXTN-MSOLQXFVSA-N
FCC(=O)OCC[C@@H]([C@@H](C#N)C1=CC=C(F)C=C1)C1=CC=C(C=C1)[N](=O)=O
C19H16F2N2O4
null
null
(3S,4R)-4-cyano-4-(4-fluorophenyl)-3-(4-nitrophenyl)butyl 2-fluoroacetate
null
null
null
InChI=1S/C26H31N7O6S/c1-17-28-25(33(29-17)21-7-6-20(38-3)15-23(21)40(27,36)37)26(35)32-9-8-18-4-5-19(14-22(18)32)30(2)24(34)16-31-10-12-39-13-11-31/h4-7,14-15H,8-13,16H2,1-3H3,(H2,27,36,37)
AXBVUVITMXSEDT-UHFFFAOYSA-N
COC1=CC(=C(C=C1)N1N=C(C)N=C1C(=O)N1CCC2=CC=C(C=C12)N(C)C(=O)CN1CCOCC1)[S](N)(=O)=O
C26H31N7O6S
null
null
N-{1-[1-(4-methoxy-2-sulfamoylphenyl)-3-methyl-1H-1,2,4-triazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-N-methyl-2-(morpholin-4-yl)acetamide
null
null
null
InChI=1S/C32H31F6N3O5/c1-20-15-22(30(44,31(33,34)35)32(36,37)38)7-10-27(20)41-28(16-21-5-3-2-4-6-21)39-26-9-8-24(17-25(26)29(41)43)46-19-23(42)18-40-11-13-45-14-12-40/h2-10,15,17,23,42,44H,11-14,16,18-19H2,1H3
AXBVWNMGVBPIJF-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)O)N2C(=NC3=C(C2=O)C=C(C=C3)OCC(CN4CCOCC4)O)CC5=CC=CC=C5
C32H31F6N3O5
CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)O)N2C(=NC3=C(C2=O)C=C(C=C3)OCC(CN4CCOCC4)O)CC5=CC=CC=C5
2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-6-(2-hydroxy-3-morpholin-4-ylpropoxy)quinazolin-4-one
2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-6-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C20H17ClN2O4S/c1-5-13-18(27-20(25)26-7-3)17(19(24)23(4)22-13)16-12-9-8-11(21)10-15(12)28-14(16)6-2/h2,8-10H,5,7H2,1,3-4H3
AXBWJQACBUOMNG-UHFFFAOYSA-N
CCOC(=O)OC1=C(C2=C(SC3=CC(Cl)=CC=C23)C#C)C(=O)N(C)N=C1CC
C20H17ClN2O4S
null
null
5-(6-chloro-2-ethynyl-1-benzothiophen-3-yl)-3-ethyl-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C37H60N16O12S/c1-17(47-31(59)20(38)11-19-13-43-16-46-19)29(57)45-14-28(56)49-23(12-27(40)55)34(62)50-21(5-3-9-44-37(41)42)33(61)51-22(7-8-26(39)54)32(60)48-18(2)30(58)52-24(15-66)35(63)53-10-4-6-25(53)36(64)65/h13,16-18,20-25,66H,3-12,14-15,38H2,1-2H3,(H2,39,54)(H2,40,55)(H,43,46)(H,45,57)(H,47,59)(H,48,60)(H,...
AXBWZVOVFDIHPL-AXUYMZAJSA-N
C[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O
C37H60N16O12S
null
null
(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido]acetamido}-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]propanamido]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C25H33IN4O2.C2HF3O2/c1-17(2)20-5-3-19(4-6-20)16-30-11-9-18(10-12-30)14-28-24(31)15-29-25(32)22-13-21(26)7-8-23(22)27;3-2(4,5)1(6)7/h3-8,13,17-18H,9-12,14-16,27H2,1-2H3,(H,28,31)(H,29,32);(H,6,7)
AXBYLFXDFGLXNS-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CC(C)C1=CC=C(CN2CCC(CNC(=O)CNC(=O)C3=C(N)C=CC(I)=C3)CC2)C=C1
C27H34F3IN4O4
OC(=O)C(F)(F)F.CC(C)C1=CC=C(CN2CCC(CNC(=O)CNC(=O)C3=C(N)C=CC(I)=C3)CC2)C=C1
null
2-[(2-amino-5-iodophenyl)formamido]-N-[(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide; trifluoroacetic acid
null
null
null
InChI=1S/C74H112N18O25S2/c1-35(2)29-51(74(116)117)89-64(106)44(15-11-12-28-75)83-69(111)49(31-41-16-18-42(93)19-17-41)87-70(112)50(32-55(78)95)88-67(109)47(22-26-57(98)99)86-71(113)52(33-118)91-73(115)59(36(3)4)92-72(114)53(34-119)90-68(110)48(23-27-58(100)101)85-66(108)46(21-25-56(96)97)84-65(107)45(20-24-54(77)94)82-...
AXBYSYOJNLZKOV-KFDPOPTASA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(O)=O
C74H112N18O25S2
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanamido]propanamido]propanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]...
null
null
null
InChI=1S/C7H12O2S/c8-7-3-1-2-6(10)4-5-9-7/h6,10H,1-5H2
AXCACKZPRSQOLS-UHFFFAOYSA-N
SC1CCCC(=O)OCC1
C7H12O2S
null
null
6-sulfanyloxocan-2-one
null
null
null
InChI=1S/C57H93N13O16S/c1-8-30(4)44(66-43(74)26-60-48(76)36(59)29-87)52(80)61-33(7)47(75)67-45(31(5)9-2)54(82)65-40(28-72)56(84)70-24-13-16-41(70)50(78)64-39(27-71)49(77)63-38(25-34-18-20-35(73)21-19-34)55(83)69-23-14-17-42(69)51(79)68-46(32(6)10-3)53(81)62-37(57(85)86)15-11-12-22-58/h18-21,30-33,36-42,44-46,71-73,87H,...
AXCCDZJYRRMUMX-GQUQZGBDSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(O)=O
C57H93N13O16S
null
null
(2S)-6-amino-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2R)-2-amino-3-sulfanylpropanamido]acetamido}-3-methylpentanamido]propanamido]-3-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]forma...
null
null
null
InChI=1S/C24H20N4O2/c1-14-11-18-19(13-17-9-6-10-20(25-17)23-27-24(29)30-28-23)22(16-7-4-3-5-8-16)26-21(18)12-15(14)2/h3-12,26H,13H2,1-2H3,(H,27,28,29)
AXCFNMLNOAXSDO-UHFFFAOYSA-N
CC1=CC2=C(C=C1C)NC(=C2CC3=NC(=CC=C3)C4=NOC(=O)N4)C5=CC=CC=C5
C24H20N4O2
CC1=CC2=C(C=C1C)NC(=C2CC3=NC(=CC=C3)C4=NOC(=O)N4)C5=CC=CC=C5
3-[6-[(5,6-dimethyl-2-phenyl-1H-indol-3-yl)methyl]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one
3-{6-[(5,6-dimethyl-2-phenyl-1H-indol-3-yl)methyl]pyridin-2-yl}-4,5-dihydro-1,2,4-oxadiazol-5-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0004196","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0002924","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["2-phenylindole",...
{"us":1}
null