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chemical-structure

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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/C41H28N2S/c1-3-10-29(11-4-1)31-18-23-35(24-19-31)43(37-16-9-15-34(28-37)30-12-5-2-6-13-30)36-25-20-33(21-26-36)41-42-40-38-17-8-7-14-32(38)22-27-39(40)44-41/h1-28H
ANZALRVJPLHVIG-UHFFFAOYSA-N
S1C2=C(N=C1C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1C=C2
C41H28N2S
null
null
N-{[1,1'-biphenyl]-3-yl}-N-(4-{naphtho[1,2-d][1,3]thiazol-2-yl}phenyl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C28H29Cl3N2O4/c1-3-5-6-7-24(34)32-16-23-26(37-28(36)17-8-10-18(29)11-9-17)25(21-13-12-19(30)14-22(21)31)27(35)33(23)15-20(32)4-2/h8-14,20,23H,3-7,15-16H2,1-2H3
ANZFRWWMGKIZHO-UHFFFAOYSA-N
CCCCCC(=O)N1CC2N(CC1CC)C(=O)C(=C2OC(=O)C1=CC=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1
C28H29Cl3N2O4
null
null
7-(2,4-dichlorophenyl)-3-ethyl-2-hexanoyl-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl 4-chlorobenzoate
null
null
null
InChI=1S/C24H20O3/c1-16-10-8-9-15-19(16)20-21(22(25)17-11-4-2-5-12-17)24(20,23(26)27)18-13-6-3-7-14-18/h2-15,20-21H,1H3,(H,26,27)/t20-,21+,24+/m0/s1
ANZJEDHEHXMLDS-QCXSOKMGSA-N
CC1=C(C=CC=C1)[C@H]1[C@H](C(=O)C2=CC=CC=C2)[C@@]1(C(O)=O)C1=CC=CC=C1
C24H20O3
null
null
(1R,2S,3R)-2-benzoyl-3-(2-methylphenyl)-1-phenylcyclopropane-1-carboxylic acid
null
null
null
InChI=1S/C23H25N5O8S/c1-2-3-13-37(34,35)24-11-12-36-23(31)25-18-6-4-5-17-16(18)8-10-21(30)22(17)27-26-19-14-15(28(32)33)7-9-20(19)29/h4-10,14,24,29-30H,2-3,11-13H2,1H3,(H,25,31)
ANZMLUXSYRIZRZ-UHFFFAOYSA-N
CCCC[S](=O)(=O)NCCOC(=O)NC1=CC=CC2=C1C=CC(O)=C2N=NC1=CC(=CC=C1O)[N](=O)=O
C23H25N5O8S
CCCCS(=O)(=O)NCCOC(=O)NC1=CC=CC2=C1C=CC(O)=C2N=NC1=CC(=CC=C1O)N(=O)=O
null
2-(butane-1-sulfonamido)ethyl N-{6-hydroxy-5-[2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalen-1-yl}carbamate
null
null
null
InChI=1S/C18H11FO3/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22/h1-10,20H/b10-7+
ANZQMLHRJSSHSW-JXMROGBWSA-N
OC(\C=C\C1=CC=C(F)C=C1)=C1C(=O)C2=CC=CC=C2C1=O
C18H11FO3
null
null
2-[(2E)-3-(4-fluorophenyl)-1-hydroxyprop-2-en-1-ylidene]-2,3-dihydro-1H-indene-1,3-dione
null
null
null
InChI=1S/C23H22F2N4O2S2/c1-32-23-28-18(14-6-4-5-13(9-14)12-26)20(33-23)21(30)27-19-16(24)10-15(11-17(19)25)22(31)29-7-2-3-8-29/h4-6,9-11H,2-3,7-8,12,26H2,1H3,(H,27,30)
ANZROPRNOJQHFJ-UHFFFAOYSA-N
CSC1=NC(=C(S1)C(=O)NC1=C(F)C=C(C=C1F)C(=O)N1CCCC1)C1=CC(CN)=CC=C1
C23H22F2N4O2S2
null
null
4-[3-(aminomethyl)phenyl]-N-[2,6-difluoro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(methylsulfanyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C22H29NO4/c1-16-8-6-9-17(2)22(16,26)14-13-18-10-4-5-11-19(18)21(25)23-15-7-12-20(24)27-3/h4-5,10-11,16-17,26H,6-9,12,15H2,1-3H3,(H,23,25)
ANZRQSKGMMCJRP-UHFFFAOYSA-N
COC(=O)CCCNC(=O)C1=C(C=CC=C1)C#CC1(O)C(C)CCCC1C
C22H29NO4
null
null
methyl 4-({2-[2-(1-hydroxy-2,6-dimethylcyclohexyl)ethynyl]phenyl}formamido)butanoate
null
null
null
InChI=1S/C22H18ClN5S2/c1-16(28-12-11-24-15-28)22(27-26-14-21-25-13-20(23)30-21)19-10-9-18(29-19)8-7-17-5-3-2-4-6-17/h2-6,9-13,15-16,26H,14H2,1H3
ANZUCVVRUIGHKF-UHFFFAOYSA-N
CC(N1C=CN=C1)C(=NNCC1=NC=C(Cl)S1)C1=CC=C(S1)C#CC1=CC=CC=C1
C22H18ClN5S2
null
null
5-chloro-2-({2-[2-(1H-imidazol-1-yl)-1-[5-(2-phenylethynyl)thiophen-2-yl]propylidene]hydrazin-1-yl}methyl)-1,3-thiazole
null
null
null
InChI=1S/C25H32O4/c1-27-23-15-12-19(13-16-23)11-14-22-18-21(24(22)28-2)10-6-7-17-29-25(26)20-8-4-3-5-9-20/h3-5,8-9,12-13,15-16,21-22,24H,6-7,10-11,14,17-18H2,1-2H3/t21-,22+,24+/m0/s1
ANZUVCKAGIPJJU-PPXQQYTKSA-N
CO[C@@H]1[C@@H](CCCCOC(=O)C2=CC=CC=C2)C[C@H]1CCC1=CC=C(OC)C=C1
C25H32O4
null
null
4-[(1S,2R,3R)-2-methoxy-3-[2-(4-methoxyphenyl)ethyl]cyclobutyl]butyl benzoate
null
null
null
InChI=1S/C22H19ClF2N6O4/c1-12-7-6-9-15(31-22(32)30(2)28-29-31)14(12)11-34-21(33-3)27-26-18(20(24)25)17-13-8-4-5-10-16(13)35-19(17)23/h4-10,20H,11H2,1-3H3
ANZVWQKHBVSNOP-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C(F)F)C1=C(Cl)OC2=CC=CC=C12
C22H19ClF2N6O4
null
null
1-{2-[({2-[1-(2-chloro-1-benzofuran-3-yl)-2,2-difluoroethylidene]hydrazin-1-ylidene}(methoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H17F4N3O2/c25-20-4-2-18(24(26,27)28)10-17(20)13-31-7-8-33-21-11-14(1-3-19(21)23(31)32)16-9-15-5-6-29-22(15)30-12-16/h1-6,9-12H,7-8,13H2,(H,29,30)
AOAAZGZSJGQIOL-UHFFFAOYSA-N
C1COC2=C(C=CC(=C2)C3=CN=C4C(=C3)C=CN4)C(=O)N1CC5=C(C=CC(=C5)C(F)(F)F)F
C24H17F4N3O2
C1COC2=C(C=CC(=C2)C3=CN=C4C(=C3)C=CN4)C(=O)N1CC5=C(C=CC(=C5)C(F)(F)F)F
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
4-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-8-{1H-pyrrolo[2,3-b]pyridin-5-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one
null
null
null
InChI=1S/C16H18FN5/c1-3-4-5-6-13-7-8-14(15(17)9-13)16(21-18)12(2)22-11-19-10-20-22/h7-12H,3-4,18H2,1-2H3
AOAKQKYWFJRTQE-UHFFFAOYSA-N
CCCC#CC1=CC(F)=C(C=C1)C(=NN)C(C)N1C=NC=N1
C16H18FN5
null
null
1-{1-[2-fluoro-4-(pent-1-yn-1-yl)phenyl]-1-hydrazinylidenepropan-2-yl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C19H20Cl2N4O2S/c1-5-28(27)18-16(23-19-22-15(21)14(20)10-24(18)19)25(11(2)3)17(26)13-8-6-12(4)7-9-13/h6-11H,5H2,1-4H3
AOAKTTXBAJPTJW-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2N=C(Cl)C(Cl)=CN12)N(C(C)C)C(=O)C1=CC=C(C)C=C1
C19H20Cl2N4O2S
null
null
N-[6,7-dichloro-3-(ethanesulfinyl)imidazo[1,2-a]pyrimidin-2-yl]-4-methyl-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C17H28S3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(20-15)17(18)19;/h13-14H,2-12H2,1H3,(H,18,19);
AOAMDYJKBSQAGE-UHFFFAOYSA-N
[Na].CCCCCCCCCCCCC1=CC=C(S1)C(S)=S
C17H28NaS3
null
null
5-dodecylthiophene-2-carbodithioic acid sodium
null
null
null
InChI=1S/C14H10F3N3OS/c1-7-3-8(2)5-9(4-7)12(21)20-13-19-11(14(15,16)17)10(6-18)22-13/h3-5H,1-2H3,(H,19,20,21)
AOAMUMFSYLOWCS-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)C(=O)NC1=NC(=C(S1)C#N)C(F)(F)F
C14H10F3N3OS
null
null
N-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5-dimethylbenzamide
null
null
null
InChI=1S/C22H24N2O7S2/c1-2-13(25)17-19(27)24-18(21(28)29)22(33-20(17)24)32-12-5-6-23(8-12)9-14(26)11-3-4-15-16(7-11)31-10-30-15/h3-4,7,12-13,17,20,25H,2,5-6,8-10H2,1H3,(H,28,29)/t12-,13-,17+,20+/m0/s1
AOAOJPRMDWLZTA-WSHOKQDMSA-N
CC[C@@H]([C@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@H]3CCN(C3)CC(=O)C4=CC5=C(C=C4)OCO5)C(=O)O)O
C22H24N2O7S2
CCC(C1C2N(C1=O)C(=C(S2)SC3CCN(C3)CC(=O)C4=CC5=C(C=C4)OCO5)C(=O)O)O
(5R,6R)-3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
(5R,6R)-3-{[(3S)-1-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl}-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0003671","CHEMONTID:0002007","CHEMONTID:0001457","CHEMONTID:0004020","CHEMONTID:0002448","CHEMONTID:0003449","CHEMONTID:0000122","CHEMONTID:0000229","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:0000...
null
null
InChI=1S/C23H25N/c1-18-6-10-20(11-7-18)14-16-22-4-3-5-23(24-22)17-15-21-12-8-19(2)9-13-21/h3-13H,14-17H2,1-2H3
AOAOXSUNFXXSGI-UHFFFAOYSA-N
CC1=CC=C(CCC2=CC=CC(CCC3=CC=C(C)C=C3)=N2)C=C1
C23H25N
Cc1ccc(CCc2cccc(CCc3ccc(C)cc3)n2)cc1
2,6-bis[2-(4-methylphenyl)ethyl]pyridine
2,6-bis[2-(4-methylphenyl)ethyl]pyridine
{"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0001091","substituents":["T...
null
null
InChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-14H,7-8H2/q-2
AOARPPARSOHVGY-UHFFFAOYSA-N
C(C[CH-]C1=CC=CC=C1)[CH-]C1=CC=CC=C1
C16H16
null
null
1,4-diphenylbutane-1,4-diide
null
null
null
InChI=1S/C21H25Cl2F3N2O2/c1-10(2)15-9-28-16(8-27(15)5)19(30-11(3)4)18(20(28)29)17-13(22)6-12(7-14(17)23)21(24,25)26/h6-7,10-11,15-16H,8-9H2,1-5H3
AOATZUOFPDJPBF-UHFFFAOYSA-N
CC(C)OC1=C(C(=O)N2CC(C(C)C)N(C)CC12)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C21H25Cl2F3N2O2
null
null
7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-3-(propan-2-yl)-8-(propan-2-yloxy)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C24H26N6O3/c1-6-23(26-25-17(4)22-13-18-12-15(2)10-11-21(18)33-22)32-14-19-16(3)8-7-9-20(19)30-24(31)29(5)27-28-30/h7-13H,6,14H2,1-5H3
AOAZAFIGJDQNND-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C)C1=CC2=CC(C)=CC=C2O1
C24H26N6O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[1-(5-methyl-1-benzofuran-2-yl)ethylidene]propanehydrazonate
null
null
null
InChI=1S/C7H13NO4S/c1-7(2)5-11-3-6-4-12-13(9,10)8(6)7/h6H,3-5H2,1-2H3/t6-/m0/s1
AOBCKGUQEWESDA-LURJTMIESA-N
CC1(COC[C@@H]2N1S(=O)(=O)OC2)C
C7H13NO4S
CC1(COCC2N1S(=O)(=O)OC2)C
(3aS)-7,7-dimethyl-3,3a,4,6-tetrahydrooxathiazolo[4,3-c][1,4]oxazine 1,1-dioxide
(3aS)-7,7-dimethyl-tetrahydro-3H-1λ⁶-[1,2,3]oxathiazolo[4,3-c][1,4]oxazine-1,1-dione
null
null
null
InChI=1S/C66H109N17O16S2/c1-8-10-12-25-51(85)74-49-36-101-100-35-48(55(68)89)81-62(96)47(34-84)80-64(98)54(39(7)9-2)82-58(92)42(23-19-27-71-66(69)70)76-61(95)46(32-53(87)88)78-60(94)44(30-38(5)6)77-57(91)41(22-15-17-26-67)75-59(93)43(29-37(3)4)73-52(86)33-72-56(90)45(31-40-20-13-11-14-21-40)79-63(97)50-24-16-18-28-83(5...
AOBCLLOOTWXYOR-DFSUPPONSA-N
[H][C@]12CCCCN1C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC2=O)[C@@H](C)CC)C(N)=O)NC(=O)CCCCC
C66H109N17O16S2
null
null
2-[(3S,9S,12S,15S,18S,21S,24S,27S,30R,35R,41aR)-12-(4-aminobutyl)-3-benzyl-24-[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-30-carbamoyl-35-hexanamido-27-(hydroxymethyl)-9,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,36-undecaoxo-octatriacontahydro-1H-pyrido[2,1-h1]1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undeca...
null
null
null
InChI=1S/C48H57N/c1-30(2)12-11-13-31(3)41-21-22-42-37-20-19-36-28-39-40(29-48(36,5)43(37)24-25-47(41,42)4)46(32-14-7-6-8-15-32)49-44-23-18-35-26-33-16-9-10-17-34(33)27-38(35)45(39)44/h6-10,14-18,23,26-27,30-31,36-37,41-43H,11-13,19-22,24-25,28-29H2,1-5H3/t31-,36+,37+,41-,42+,43+,47-,48+/m1/s1
AOBGWJBCKTVWSK-STTZFOFJSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC5=C6C(C=CC7=CC8=CC=CC=C8C=C67)=NC(C6=CC=CC=C6)=C5C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
C48H57N
null
null
(20S,21S,24R,25R,28S,29R,32S)-20,24-dimethyl-25-[(2R)-6-methylheptan-2-yl]-17-phenyl-16-azaoctacyclo[16.15.0.0²,¹⁵.0³,¹².0⁵,¹⁰.0²⁰,³².0²¹,²⁹.0²⁴,²⁸]tritriaconta-1,3,5,7,9,11,13,15,17-nonaene
null
null
null
InChI=1S/C19H26N2O2/c1-3-10-19(18(22)23-4-2)11-14-21(15-12-19)16-13-20-17-8-6-5-7-9-17/h1,5-9,20H,4,10-16H2,2H3
AOBKAZJTAOQZFF-UHFFFAOYSA-N
CCOC(=O)C1(CC#C)CCN(CCNC2=CC=CC=C2)CC1
C19H26N2O2
CCOC(=O)C1(CC#C)CCN(CCNC2=CC=CC=C2)CC1
null
ethyl 1-[2-(phenylamino)ethyl]-4-(prop-2-yn-1-yl)piperidine-4-carboxylate
null
null
null
InChI=1S/C15H15ClO2/c1-15(2)8-13(17)11(14(18)9-15)7-10-5-3-4-6-12(10)16/h3-7H,8-9H2,1-2H3
AOBKOXHIESSNKB-UHFFFAOYSA-N
CC1(CC(=O)C(=CC2=CC=CC=C2Cl)C(=O)C1)C
C15H15ClO2
CC1(CC(=O)C(=CC2=CC=CC=C2Cl)C(=O)C1)C
2-[(2-chlorophenyl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
2-[(2-chlorophenyl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
{"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0003487","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000035","substituents":["Chl...
null
null
InChI=1S/C12H9F3N4O2S2/c1-6-10(11-7(4-17-22-11)23(2,20)21)18-9-3-8(12(13,14)15)16-5-19(6)9/h3-5H,1-2H3
AOBMYUQSKMTRPC-UHFFFAOYSA-N
CC1=C(N=C2C=C(N=CN12)C(F)(F)F)C1=C(C=NS1)[S](C)(=O)=O
C12H9F3N4O2S2
null
null
4-methanesulfonyl-5-[3-methyl-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-1,2-thiazole
null
null
null
InChI=1S/C14H16FN9O4/c1-4-26-13(17-28-12-16-18-19-24(12)15)27-8-10-9(2)6-5-7-11(10)23-14(25)22(3)20-21-23/h5-7H,4,8H2,1-3H3
AOBNEGYHLJDTNV-UHFFFAOYSA-N
CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NOC1=NN=NN1F
C14H16FN9O4
null
null
1-(2-{[ethoxy({[(1-fluoro-1H-1,2,3,4-tetrazol-5-yl)oxy]imino})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C40H37N3O4/c1-2-3-24-46-26-34(44)27-47-35-22-23-36(37(45)25-35)40-42-38(32-18-14-30(15-19-32)28-10-6-4-7-11-28)41-39(43-40)33-20-16-31(17-21-33)29-12-8-5-9-13-29/h4-23,25,34,44-45H,2-3,24,26-27H2,1H3
AOBPOJRYHQUDKF-UHFFFAOYSA-N
CCCCOCC(COC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6)O)O
C40H37N3O4
CCCCOCC(COC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6)O)O
2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol
2-[4,6-bis({[1,1'-biphenyl]-4-yl})-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol
null
{"jp":3,"cn":2,"ep":1,"us":1}
null
InChI=1S/C28H27N2S.C7H8O3S/c1-2-3-18-29-19-17-23(24-13-7-8-14-25(24)29)20-28-30(21-22-11-5-4-6-12-22)26-15-9-10-16-27(26)31-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-17,19-20H,2-3,18,21H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
AOBRFVCLTNWVAU-UHFFFAOYSA-M
CC1=CC=C(C=C1)[S]([O-])(=O)=O.CCCCN1C=CC(=CC2=[N+](CC3=CC=CC=C3)C3=CC=CC=C3S2)C2=CC=CC=C12
C35H34N2O3S2
null
null
3-benzyl-2-[(1-butyl-1,4-dihydroquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C22H24ClF2N5O3/c1-28-11-13(9-26-28)17-15(32-3)7-12(8-16(17)33-4)10-30(14-5-6-14)22(31)18-19(21(24)25)27-29(2)20(18)23/h7-9,11,14,21H,5-6,10H2,1-4H3
AOBRXRCCSMIRAM-UHFFFAOYSA-N
COC1=CC(CN(C2CC2)C(=O)C2=C(Cl)N(C)N=C2C(F)F)=CC(OC)=C1C1=CN(C)N=C1
C22H24ClF2N5O3
COC1=CC(CN(C2CC2)C(=O)C2=C(Cl)N(C)N=C2C(F)F)=CC(OC)=C1C1=CN(C)N=C1
null
5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-{[3,5-dimethoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C35H35ClN4O6/c1-23(38-46-22-25-13-6-7-15-27(25)33(39-44-5)35(41)37-2)32(40-45-21-24-12-10-14-26(36)20-24)30-18-11-17-29(34(30)43-4)28-16-8-9-19-31(28)42-3/h6-20H,21-22H2,1-5H3,(H,37,41)/b38-23+,39-33+,40-32-
AOBTWPMLKIGOKL-LFIUMEASSA-N
CNC(=O)C(=N\OC)\C1=C(CO\N=C(/C)\C(=N\OCC2=CC(Cl)=CC=C2)\C2=CC=CC(=C2OC)C2=C(OC)C=CC=C2)C=CC=C1
C35H35ClN4O6
CNC(=O)C(=NOC)C1=C(CON=C(C)C(=NOCC2=CC(Cl)=CC=C2)C2=CC=CC(=C2OC)C2=C(OC)C=CC=C2)C=CC=C1
null
(2E)-2-{2-[(3E,5E)-8-(3-chlorophenyl)-5-{2,2'-dimethoxy-[1,1'-biphenyl]-3-yl}-4-methyl-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C17H16O4/c1-11(2)16-14(10-15(18)21-16)9-6-12-4-7-13(8-5-12)17(19)20-3/h4-5,7-8,10-11,16H,1-3H3
AOBVDABJSMJYKD-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C#CC1=CC(=O)OC1C(C)C
C17H16O4
null
null
methyl 4-{2-[5-oxo-2-(propan-2-yl)-2,5-dihydrofuran-3-yl]ethynyl}benzoate
null
null
null
InChI=1S/C16H11BrF2N2O2/c17-9-4-5-21-14(6-9)10(7-15(22)23)11(8-20)16-12(18)2-1-3-13(16)19/h1-6,10-11H,7H2,(H,22,23)/t10-,11-/m0/s1
AOBVDOUORLJAHW-DUJBIPCPSA-N
OC(=O)C[C@@H]([C@H](C#N)C1=C(F)C=CC=C1F)C1=CC(Br)=CC=N1
C16H11BrF2N2O2
null
null
(3S,4S)-3-(4-bromopyridin-2-yl)-4-cyano-4-(2,6-difluorophenyl)butanoic acid
null
null
null
InChI=1S/C51H72N14O19/c1-25(66)41(50(83)84)65-46(79)29(13-8-20-57-51(55)56)59-43(76)30(14-17-36(53)67)60-44(77)32(16-19-39(71)72)61-48(81)34(23-37(54)68)63-47(80)33(22-27-11-6-3-7-12-27)62-49(82)35(24-40(73)74)64-45(78)31(15-18-38(69)70)58-42(75)28(52)21-26-9-4-2-5-10-26/h2-7,9-12,25,28-35,41,66H,8,13-24,52H2,1H3,(H2,5...
AOBVHFGVUSQVFB-PVWYFKBTSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O
C51H72N14O19
CC(O)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CC(N)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(N)CC1=CC=CC=C1)C(O)=O
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C40H60N2O3/c1-27(2)12-11-13-28(3)30-19-23-40(8)32-15-16-33-37(4,5)34(21-22-38(33,6)31(32)20-24-39(30,40)7)45-36(44)18-17-35(43)42-26-29-14-9-10-25-41-29/h9-10,12,14,25,28,30,33-34H,11,13,15-24,26H2,1-8H3,(H,42,43)/t28-,30-,33+,34+,38-,39-,40+/m1/s1
AOCADMRBWIIQQY-BKITYZRASA-N
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)CCC(=O)NCC5=CC=CC=N5)C)C)C
C40H60N2O3
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CCC(=O)NCC5=CC=CC=N5)C)C)C
[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate
(1R,3aR,5aR,7S,9aS,11aR)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 3-{[(pyridin-2-yl)methyl]carbamoyl}propanoate
null
null
null
InChI=1S/C10H10I2/c11-9-6-4-8-2-1-7(9)3-5-10(8)12/h1-10H
AOCBCQZHVZTOMV-UHFFFAOYSA-N
C1=CC2C=CC(C1C=CC2I)I
C10H10I2
C1=CC2C=CC(C1C=CC2I)I
4,8-diiodobicyclo[3.3.2]deca-2,6,9-triene
4,8-diiodobicyclo[3.3.2]deca-2,6,9-triene
null
null
null
InChI=1S/C11H15IN2O/c1-13-11(15)7-8-14(2)10-6-4-3-5-9(10)12/h3-6H,7-8H2,1-2H3,(H,13,15)
AOCDZFXVYSEFCR-UHFFFAOYSA-N
CNC(=O)CCN(C)C1=C(I)C=CC=C1
C11H15IN2O
CNC(=O)CCN(C)C1=CC=CC=C1I
3-(2-iodo-N-methylanilino)-N-methylpropanamide
3-[(2-iodophenyl)(methyl)amino]-N-methylpropanamide
null
null
null
InChI=1S/C10H13N3O/c1-3-9-10-4-8(6-14)12-13(10)5-7(2)11-9/h4-5,14H,3,6H2,1-2H3
AOCKETIMEODZHK-UHFFFAOYSA-N
CCC1=NC(=CN2C1=CC(=N2)CO)C
C10H13N3O
CCC1=NC(=CN2C1=CC(=N2)CO)C
(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)methanol
{4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl}methanol
null
null
null
InChI=1S/C24H21F5N4O3S/c1-4-13-12-37-21(24(27,28)29)20(13)14-8-9-19(15(10-14)22(25)26)36-11-16-17(6-5-7-18(16)35-3)33-23(34)32(2)30-31-33/h5-10,12,22H,4,11H2,1-3H3
AOCKSVZWYYEDAN-UHFFFAOYSA-N
CCC1=CSC(=C1C1=CC(C(F)F)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C24H21F5N4O3S
null
null
1-(2-{[2-(difluoromethyl)-4-[4-ethyl-2-(trifluoromethyl)thiophen-3-yl]phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H28ClFN8O5/c1-18-27(29(40-47-18)28-21(33)4-3-5-22(28)34)30(43)37-23-14-20(15-36-31(23)44-2)19-6-7-25-35-16-24(42(25)17-19)32-39-38-26(46-32)8-9-41-10-12-45-13-11-41/h3-7,14-17H,8-13H2,1-2H3,(H,37,43)
AOCLXEKMWZODJY-UHFFFAOYSA-N
COC1=NC=C(C=C1NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1F)C1=CN2C(C=C1)=NC=C2C1=NN=C(CCN2CCOCC2)O1
C32H28ClFN8O5
COC1=NC=C(C=C1NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1F)C1=CN2C(C=C1)=NC=C2C1=NN=C(CCN2CCOCC2)O1
null
3-(2-chloro-6-fluorophenyl)-N-[2-methoxy-5-(3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-oxadiazol-2-yl}imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C52H29NO/c1-2-11-37(12-3-1)53-44-25-22-34(36-26-35-19-18-32-10-7-15-46-50(32)51(35)47(28-36)54-46)27-43(44)52-40-14-5-4-13-38(40)42(29-45(52)53)39-23-20-33-17-16-30-8-6-9-31-21-24-41(39)49(33)48(30)31/h1-29H
AOCNDLTXVVYTRT-UHFFFAOYSA-N
O1C2=CC=CC3=CC=C4C=C(C=C1C4=C23)C1=CC=C2N(C3=C(C2=C1)C1=CC=CC=C1C(=C3)C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34)C1=CC=CC=C1
C52H29NO
O1C2=CC=CC3=CC=C4C=C(C=C1C4=C23)C1=CC=C2N(C3=C(C2=C1)C1=CC=CC=C1C(=C3)C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34)C1=CC=CC=C1
null
10-{15-oxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaen-3-yl}-7-phenyl-5-(pyren-1-yl)-7H-benzo[c]carbazole
null
null
null
InChI=1S/C26H22F2N4O4S/c1-14-6-9-16(25(34)29-13-15-7-8-15)12-18(14)22-17-10-11-21(33)32(23-19(27)4-3-5-20(23)28)24(17)31-26(30-22)37(2,35)36/h3-6,9-12,15H,7-8,13H2,1-2H3,(H,29,34)
AOCUHVIKFRGDKE-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C(=O)NCC2CC2)C3=C4C=CC(=O)N(C4=NC(=N3)S(=O)(=O)C)C5=C(C=CC=C5F)F
C26H22F2N4O4S
CC1=C(C=C(C=C1)C(=O)NCC2CC2)C3=C4C=CC(=O)N(C4=NC(=N3)S(=O)(=O)C)C5=C(C=CC=C5F)F
N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methanesulfonyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004417","CHEMONTID:0004222","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001160","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000505","CHEMONTID:0000160","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000...
{"jp":3,"ep":3,"ca":1,"us":5}
null
InChI=1S/C16H24N4O3/c1-5-13(21)23-14-16(7-8-16)10-18(4)15(22)20(14)12-9-11(3)19(6-2)17-12/h9,14H,5-8,10H2,1-4H3
AOCXZTGVGCEEFO-UHFFFAOYSA-N
CCN1N=C(C=C1C)N1C(OC(=O)CC)C2(CC2)CN(C)C1=O
C16H24N4O3
null
null
5-(1-ethyl-5-methyl-1H-pyrazol-3-yl)-7-methyl-6-oxo-5,7-diazaspiro[2.5]octan-4-yl propanoate
null
null
null
InChI=1S/C15H21N3.ClH/c1-11-12(2)17(3)14-13(11)7-8-16-15(14)18-9-5-4-6-10-18;/h7-8H,4-6,9-10H2,1-3H3;1H
AODAGEYJVLIGRC-UHFFFAOYSA-N
CC1=C(N(C2=C1C=CN=C2N3CCCCC3)C)C.Cl
C15H22ClN3
CC1=C(N(C2=C1C=CN=C2N3CCCCC3)C)C.Cl
1,2,3-trimethyl-7-piperidin-1-ylpyrrolo[2,3-c]pyridine;hydrochloride
1-{1,2,3-trimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl}piperidine hydrochloride
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0000195","CHEMONTID:0002809","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000213","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"wo":1}
null
InChI=1S/C141H231N37O41S/c1-23-73(15)112(176-132(209)96(60-102(149)183)164-121(198)86(44-32-36-51-144)158-124(201)90(54-67(3)4)162-126(203)92(56-80-38-26-25-27-39-80)163-131(208)98(62-107(190)191)169-139(216)113(74(16)24-2)177-122(199)87(45-33-37-52-145)159-127(204)93(57-81-63-150-83-41-29-28-40-82(81)83)167-135(212)10...
AODGERZUGPYATG-NRMZJCTPSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H...
C141H231N37O41S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-3-(1H-indol-3-yl)pro...
null
null
null
InChI=1S/C32H39N5O3/c1-32(2,3)40-31(39)34-23-7-6-16-37(19-23)29-24-8-4-5-9-26(24)35-27-13-12-21(17-25(27)29)22-14-15-33-28(18-22)36-30(38)20-10-11-20/h12-15,17-18,20,23H,4-11,16,19H2,1-3H3,(H,34,39)(H,33,36,38)/t23-/m0/s1
AODJSAYIVBRGCD-QHCPKHFHSA-N
CC(C)(C)OC(=O)N[C@H]1CCCN(C1)C1=C2CCCCC2=NC2=CC=C(C=C12)C1=CC=NC(NC(=O)C2CC2)=C1
C32H39N5O3
null
null
tert-butyl N-[(3S)-1-[7-(2-cyclopropaneamidopyridin-4-yl)-1,2,3,4-tetrahydroacridin-9-yl]piperidin-3-yl]carbamate
null
null
null
InChI=1S/2C28H31N2.C15H11N2.Ir/c2*1-17(2)27-14-8-9-15-28(27,18(3)4)24-19(5)12-13-21-20-10-6-7-11-22(20)26-29-16-23(27)30(26)25(21)24;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;/h2*6-7,10,12-13,16-18H,8-9,14-15H2,1-5H3;1-9,11-12H;/q2*-1;-3;+5
AODKKZJSZRLZGY-UHFFFAOYSA-N
C12=CC=C(C3=C1N1C(C4(C3(CCCC4)C(C)C)C(C)C)=C[N]3=C1C1=C2C=CC=[C-]1[Ir+5]3123=[C--]4N(C=CN4C4=CC=CC=C4)C4=CC=CC=[C-]14)C.C14=CC=C(C5=C1N1C(C6(C5(CCCC6)C(C)C)C(C)C)=C[N]2=C1C1=C4C=CC=[C-]31)C
C71H73IrN6
null
null
null
null
null
null
InChI=1S/C23H19Cl2FN4O2S/c1-12(2)14-6-5-7-19(30-23(31)29(4)27-28-30)16(14)10-32-20-9-18(26)15(8-17(20)24)21-13(3)11-33-22(21)25/h5-9,11H,1,10H2,2-4H3
AODKPICUKPSICL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=C(Cl)SC=C3C)C(F)=C2)C(=CC=C1)C(C)=C
C23H19Cl2FN4O2S
null
null
1-(2-{[2-chloro-4-(2-chloro-4-methylthiophen-3-yl)-5-fluorophenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H40N4O4/c1-8-9-22-41-38-31(27-16-14-25(15-17-27)26-18-20-29(21-19-26)34(3,4)5)24(2)36-42-23-28-12-10-11-13-30(28)32(37-40-7)33(39)35-6/h8-21H,22-23H2,1-7H3,(H,35,39)/b9-8?,36-24+,37-32+,38-31-
AODLGVKOEFYKQW-ZNWUSOEUSA-N
CNC(=O)C(=N\OC)\C1=C(CO\N=C(/C)\C(=N\OCC=CC)\C2=CC=C(C=C2)C2=CC=C(C=C2)C(C)(C)C)C=CC=C1
C34H40N4O4
null
null
(2E)-2-{2-[(3E,5E)-5-{4'-tert-butyl-[1,1'-biphenyl]-4-yl}-4-methyl-2,7-dioxa-3,6-diazaundeca-3,5,9-trien-1-yl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C39H70N16O16/c1-17(59)27(34(67)50-22(37(70)71)7-4-12-47-39(44)45)53-30(63)20(9-10-26(41)61)48-31(64)23(15-57)51-32(65)24(16-58)52-35(68)28(18(2)60)54-33(66)25-8-5-13-55(25)36(69)21(6-3-11-46-38(42)43)49-29(62)19(40)14-56/h17-25,27-28,56-60H,3-16,40H2,1-2H3,(H2,41,61)(H,48,64)(H,49,62)(H,50,67)(H,51,65)(H,52,68...
AODPLDLJRYEGGJ-LIBCFGRTSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C39H70N16O16
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C20H22F4N6O2S/c1-3-4-5-6-7-10-33-15-13(20(22,23)24)9-8-12(14(15)21)17(31)26-19-29-28-18(32-19)16-27-25-11-30(16)2/h8-9,11H,3-7,10H2,1-2H3,(H,26,29,31)
AODPXTJIRKDCKW-UHFFFAOYSA-N
CCCCCCCSC1=C(C=CC(C(=O)NC2=NN=C(O2)C2=NN=CN2C)=C1F)C(F)(F)F
C20H22F4N6O2S
CCCCCCCSC1=C(C=CC(C(=O)NC2=NN=C(O2)C2=NN=CN2C)=C1F)C(F)(F)F
null
2-fluoro-3-(heptylsulfanyl)-N-[5-(4-methyl-4H-1,2,4-triazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C17H12F7NS/c1-8-6-25-7-13(26-3)14(8)9(2)15-11(18)4-10(5-12(15)19)16(20,21)17(22,23)24/h4-7H,2H2,1,3H3
AODWGJGKFMLNKG-UHFFFAOYSA-N
CSC1=CN=CC(C)=C1C(=C)C1=C(F)C=C(C=C1F)C(F)(F)C(F)(F)F
C17H12F7NS
null
null
4-{1-[2,6-difluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethenyl}-3-methyl-5-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C26H27FN10OS/c1-15(2)31-13-22-30-8-9-36(22)18-6-7-20(19(27)11-18)33-24(38)23-21(12-28)32-14-37(23)17-5-3-4-16(10-17)25-34-35-26(29)39-25/h3-11,14-15,31H,12-13,28H2,1-2H3,(H2,29,35)(H,33,38)
AODXVSORRUZJEX-UHFFFAOYSA-N
CC(C)NCC1=NC=CN1C1=CC(F)=C(NC(=O)C2=C(CN)N=CN2C2=CC(=CC=C2)C2=NN=C(N)S2)C=C1
C26H27FN10OS
null
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-4-(aminomethyl)-N-[2-fluoro-4-(2-{[(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)phenyl]-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C17H30O3S/c1-5-9-10-11-12-15-13-14-16(21-15)17(18-6-2,19-7-3)20-8-4/h13-14H,5-12H2,1-4H3
AODZNORDVGDOGF-UHFFFAOYSA-N
CCCCCCC1=CC=C(S1)C(OCC)(OCC)OCC
C17H30O3S
null
null
2-hexyl-5-(triethoxymethyl)thiophene
null
null
null
InChI=1S/C21H23IN2O3/c1-4-13-9-7-11-15-14(13)10-8-12-16(15)18-19(27-17(25)5-2)20(22)23-24(6-3)21(18)26/h7,9,11-12H,4-6,8,10H2,1-3H3
AOEAPLXJJXRDPU-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)CC)=C(C1=O)C1=CCCC2=C(CC)C=CC=C12
C21H23IN2O3
null
null
1-ethyl-5-(5-ethyl-3,4-dihydronaphthalen-1-yl)-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C27H30N4O5/c1-36-21-8-7-20-16-31(24(33)22(20)14-21)17-27(25(34)28-26(35)29-27)15-23(32)30-11-9-19(10-12-30)13-18-5-3-2-4-6-18/h2-8,14,19H,9-13,15-17H2,1H3,(H2,28,29,34,35)
AOEBDICRMFQJPG-UHFFFAOYSA-N
COC1=CC2=C(CN(C2=O)CC3(C(=O)NC(=O)N3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)C=C1
C27H30N4O5
COC1=CC2=C(CN(C2=O)CC3(C(=O)NC(=O)N3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)C=C1
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(6-methoxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
null
{"wo":1,"us":4}
null
InChI=1S/C14H12.C5H5.F6P.Fe/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-8H,9-10H2;1-5H;;/q;2*-1;+2
AOECYWHUGLAQNF-UHFFFAOYSA-N
C=12CC[C]34=[CH]5[Fe++]336789%10%11%12[CH]%13=[CH]3[CH-]6[CH]7=[CH]8%13.C(C=CC=1)=C2[C]49=[CH]%10[CH]%11=[CH]5%12.[F-][P+5]([F-])([F-])([F-])([F-])[F-]
C19H17F6FeP
null
null
11-ferraspiro[octacyclo[8.5.0.0¹,¹¹.0²,⁷.0¹⁰,¹².0¹¹,¹³.0¹¹,¹⁴.0¹¹,¹⁵]pentadecane-11,1'-pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexan]-1(15),2,2',4,4',6,10(12),13-octaene-11,11-bis(ylium)-6'-uide; [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C22H12F7N5O2S/c1-33-20(35)34(32-31-33)16-4-2-3-13(21(24,25)26)12(16)10-36-17-6-5-11(7-15(17)23)18-8-14(22(27,28)29)19(9-30)37-18/h2-8H,10H2,1H3
AOEJSTDIJHUJPT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C2=CC(=C(S2)C#N)C(F)(F)F)C(=CC=C1)C(F)(F)F
C22H12F7N5O2S
null
null
5-(3-fluoro-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy}phenyl)-3-(trifluoromethyl)thiophene-2-carbonitrile
null
null
null
InChI=1S/C29H35N7O3S/c1-38-16-18-11-19-17-39-25-23(4-8-32-28(25)36(19)14-18)40-24-13-33-27(22(15-37)34-24)35-9-5-29(6-10-35)12-21-20(26(29)30)3-2-7-31-21/h2-4,7-8,13,18-19,26,37H,5-6,9-12,14-17,30H2,1H3/t18-,19-,26+/m0/s1
AOEKGRJBTLUHAE-LZJCXSABSA-N
COC[C@H]1C[C@H]2COC3=C(C=CN=C3N2C1)SC4=CN=C(C(=N4)CO)N5CCC6(CC5)CC7=C([C@H]6N)C=CC=N7
C29H35N7O3S
COCC1CC2COC3=C(C=CN=C3N2C1)SC4=CN=C(C(=N4)CO)N5CCC6(CC5)CC7=C(C6N)C=CC=N7
[3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
{3-[(5S)-5-amino-5,7-dihydrospiro[cyclopenta[b]pyridine-6,4'-piperidin]-1'-yl]-6-{[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-10-yl]sulfanyl}pyrazin-2-yl}methanol
null
null
null
InChI=1S/C21H20BrClN2O2/c1-13-8-17(21(23)25-11-13)18(10-24)16(15-4-2-3-5-19(15)22)9-20(26)27-12-14-6-7-14/h2-5,8,11,14,16,18H,6-7,9,12H2,1H3/t16-,18-/m0/s1
AOEOSGQBZJQKOI-WMZOPIPTSA-N
CC1=CC([C@@H](C#N)[C@@H](CC(=O)OCC2CC2)C2=C(Br)C=CC=C2)=C(Cl)N=C1
C21H20BrClN2O2
null
null
cyclopropylmethyl (3R,4S)-3-(2-bromophenyl)-4-(2-chloro-5-methylpyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C27H18O5.C12H8N2/c28-18-10-12-22-24(14-18)31-25-15-19(30-16-17-6-2-1-3-7-17)11-13-23(25)27(22)21-9-5-4-8-20(21)26(29)32-27;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-15,28H,16H2;1-8H
AOEVNUWSKNCXLC-UHFFFAOYSA-N
C1=CC2=CC=C3C=CC=NC3=C2N=C1.OC1=CC=C2C(OC3=CC(OCC4=CC=CC=C4)=CC=C3C22OC(=O)C3=CC=CC=C23)=C1
C39H26N2O5
null
null
1,10-phenanthroline; 6'-(benzyloxy)-3'-hydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
null
null
null
InChI=1S/C26H34FNS2/c1-7-18(2)11-13-21(5)30-26(28-23-14-12-20(4)24(27)17-23)15-16-29-25-10-8-9-19(3)22(25)6/h8-10,12,14-18,21H,7,11,13H2,1-6H3/b16-15+,28-26?
AOEWNTQCNBMXBF-DTEBMNKUSA-N
CCC(C)CCC(C)SC(\C=C\SC1=C(C)C(C)=CC=C1)=NC1=CC(F)=C(C)C=C1
C26H34FNS2
null
null
(2E)-3-[(2,3-dimethylphenyl)sulfanyl]-N-(3-fluoro-4-methylphenyl)-1-[(5-methylheptan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H11Cl2F2N5O/c20-12-4-1-3-11(7-12)8-27-16(15-13(22)5-2-6-14(15)23)17(21)26-18(19(27)29)28-10-24-9-25-28/h1-7,9-10H,8H2
AOEWQZWZSRKGIJ-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C1=C(Cl)N=C(N2C=NC=N2)C(=O)N1CC1=CC(Cl)=CC=C1
C19H11Cl2F2N5O
null
null
5-chloro-1-[(3-chlorophenyl)methyl]-6-(2,6-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C21H24N4O3S/c1-4-6-16-9-17(13-22)11-18(10-16)24-21(26)19-12-20(23-15(3)14(19)2)25-7-5-8-29(25,27)28/h9-12H,4-8H2,1-3H3,(H,24,26)
AOEWRWGRUPYLHH-UHFFFAOYSA-N
CCCC1=CC(=CC(=C1)NC(=O)C2=CC(=NC(=C2C)C)N3CCCS3(=O)=O)C#N
C21H24N4O3S
CCCC1=CC(=CC(=C1)NC(=O)C2=CC(=NC(=C2C)C)N3CCCS3(=O)=O)C#N
N-(3-cyano-5-propylphenyl)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,3-dimethylpyridine-4-carboxamide
N-(3-cyano-5-propylphenyl)-6-(1,1-dioxo-1λ⁶,2-thiazolidin-2-yl)-2,3-dimethylpyridine-4-carboxamide
null
null
null
InChI=1S/C24H29BrN4O2S/c1-23(2,3)16-9-13(10-17(20(16)30)24(4,5)6)12-29-18-8-7-14(25)11-15(18)19(21(29)31)27-28-22(26)32/h7-11,30H,12H2,1-6H3,(H3,26,28,32)/b27-19-
AOEXQXPHROYAPA-DIBXZPPDSA-N
CC(C)(C)C1=CC(CN2C(=O)\C(=N/NC(N)=S)C3=CC(Br)=CC=C23)=CC(=C1O)C(C)(C)C
C24H29BrN4O2S
null
null
{[(3Z)-5-bromo-1-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea
null
null
null
InChI=1S/C17H15ClN4O4/c1-3-8-22-16(23)12(14(15(18)21-22)26-17(24)25-2)13-11-5-6-19-9-10(11)4-7-20-13/h4-7,9H,3,8H2,1-2H3
AOFAWWMVJINZJW-UHFFFAOYSA-N
CCCN1N=C(Cl)C(OC(=O)OC)=C(C1=O)C1=NC=CC2=C1C=CN=C2
C17H15ClN4O4
null
null
3-chloro-5-(2,6-naphthyridin-1-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C13H15N3OS/c1-16(2)10-6-4-3-5-8(10)11-7-9(12(14)17)13(15)18-11/h3-7H,15H2,1-2H3,(H2,14,17)
AOFHJIZUFAIAMP-UHFFFAOYSA-N
CN(C)C1=CC=CC=C1C2=CC(=C(S2)N)C(=O)N
C13H15N3OS
CN(C)C1=CC=CC=C1C2=CC(=C(S2)N)C(=O)N
2-amino-5-[2-(dimethylamino)phenyl]thiophene-3-carboxamide
2-amino-5-[2-(dimethylamino)phenyl]thiophene-3-carboxamide
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003482","CHEMONTID:0004004","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002018","intermediateNodes":[...
{"wo":1}
null
InChI=1S/C23H19NO4S/c1-15-7-9-18(10-8-15)29(26,27)24-12-11-19-20(24)13-17-14-28-23(25)22(17)21(19)16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3
AOFIBKQHPZWJTN-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2CC4COC(=O)C4=C3C5=CC=CC=C5
C23H19NO4S
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2CC4COC(=O)C4=C3C5=CC=CC=C5
1-(4-methylphenyl)sulfonyl-4-phenyl-7a,8-dihydro-7H-furo[3,4-f]indol-5-one
1-(4-methylbenzenesulfonyl)-4-phenyl-1H,5H,7H,7aH,8H-furo[3,4-f]indol-5-one
null
null
null
InChI=1S/C18H16ClF3O3/c1-4-15(18(20,21)22)7-5-12-6-8-16(19)13(9-12)10-14(11-24-2)17(23)25-3/h4,6,8-9,11H,10H2,1-3H3/b14-11+,15-4?
AOFJPECFZFREAS-HKQUSFBRSA-N
CO\C=C(/CC1=CC(=CC=C1Cl)C#CC(=CC)C(F)(F)F)C(=O)OC
C18H16ClF3O3
null
null
methyl (2E)-2-({2-chloro-5-[3-(trifluoromethyl)pent-3-en-1-yn-1-yl]phenyl}methyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C24H29F3N6O2S/c1-36(28,35)19-4-2-3-16(6-19)5-17-7-22(8-17)11-31(12-22)21(34)32-13-23(14-32)9-18(10-23)33-15-29-20(30-33)24(25,26)27/h2-4,6,15,17-18,28H,5,7-14H2,1H3
AOFMRYFSJOBAME-UHFFFAOYSA-N
CS(=N)(=O)C1=CC=CC(=C1)CC2CC3(C2)CN(C3)C(=O)N4CC5(C4)CC(C5)N6C=NC(=N6)C(F)(F)F
C24H29F3N6O2S
CS(=N)(=O)C1=CC=CC(=C1)CC2CC3(C2)CN(C3)C(=O)N4CC5(C4)CC(C5)N6C=NC(=N6)C(F)(F)F
[6-[[3-(methylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
imino(methyl){3-[(2-{6-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl}-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl}-λ⁶-sulfanone
null
null
null
InChI=1S/C29H38N4O4/c1-3-37-27(36)24-18(2)30-28(32-21-7-5-4-6-8-21)33-25(24)31-22-11-9-19(10-12-22)20-13-15-29(16-14-20)17-23(29)26(34)35/h9-12,20-21,23H,3-8,13-17H2,1-2H3,(H,34,35)(H2,30,31,32,33)
AOFMXLJZEUDBCL-UHFFFAOYSA-N
CCOC(=O)C1=C(C)N=C(NC2CCCCC2)N=C1NC1=CC=C(C=C1)C1CCC2(CC2C(O)=O)CC1
C29H38N4O4
null
null
6-(4-{[2-(cyclohexylamino)-5-(ethoxycarbonyl)-6-methylpyrimidin-4-yl]amino}phenyl)spiro[2.5]octane-1-carboxylic acid
null
null
null
InChI=1S/C27H33N3O6S/c1-4-17-7-5-6-8-19(17)21(36-18-9-12-34-13-10-18)16-29-25-20(23(31)30-27(2,3)26(32)33)15-22(37-25)24-28-11-14-35-24/h5-8,11,14-15,18,21,29H,4,9-10,12-13,16H2,1-3H3,(H,30,31)(H,32,33)
AOFNCWUFBXBYJS-UHFFFAOYSA-N
CCC1=C(C=CC=C1)C(CNC1=C(C=C(S1)C1=NC=CO1)C(=O)NC(C)(C)C(O)=O)OC1CCOCC1
C27H33N3O6S
CCC1=C(C=CC=C1)C(CNC1=C(C=C(S1)C1=NC=CO1)C(=O)NC(C)(C)C(O)=O)OC1CCOCC1
null
2-[(2-{[2-(2-ethylphenyl)-2-(oxan-4-yloxy)ethyl]amino}-5-(1,3-oxazol-2-yl)thiophen-3-yl)formamido]-2-methylpropanoic acid
null
null
null
InChI=1S/C25H24F4N4O5/c1-5-15-8-7-9-20(33-24(34)32(4)30-31-33)17(15)12-36-21-11-19(26)16(10-14(21)3)18-13-37-23(22(18)35-6-2)38-25(27,28)29/h7-11,13H,5-6,12H2,1-4H3
AOFNRZCQBOFTEP-UHFFFAOYSA-N
CCOC1=C(OC(F)(F)F)OC=C1C1=C(F)C=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C(C)=C1
C25H24F4N4O5
null
null
1-[2-({4-[4-ethoxy-5-(trifluoromethoxy)furan-3-yl]-5-fluoro-2-methylphenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H28N2O10/c1-32-16(28)10-15(27)25-13-9-14(12-7-5-4-6-8-12)35-20-18-22(30)26-21(23(31)34-3)24(18,36-19(13)20)11-17(29)33-2/h4-8,10,13-14,18-21,25,27H,9,11H2,1-3H3,(H,26,30)/b15-10+/t13-,14-,18+,19-,20-,21-,24+/m1/s1
AOFOIADWFRVPLM-MRBIBAHTSA-N
[H][C@]12O[C@]3(CC(=O)OC)[C@H](NC(=O)[C@]3([H])[C@@]1([H])O[C@H](C[C@H]2N\C(O)=C/C(=O)OC)C1=CC=CC=C1)C(=O)OC
C24H28N2O10
null
null
methyl (1R,2R,5S,6S,8R,9R,11R)-9-{[(1E)-1-hydroxy-3-methoxy-3-oxoprop-1-en-1-yl]amino}-6-(2-methoxy-2-oxoethyl)-3-oxo-11-phenyl-7,12-dioxa-4-azatricyclo[6.4.0.0²,⁶]dodecane-5-carboxylate
null
null
null
InChI=1S/C29H24Cl2N4O6S/c1-15(36)40-19-3-5-22(31)17(10-19)11-25(37)34-8-6-16(7-9-34)27-32-24(14-42-27)23-13-26(41-33-23)35-28(38)20-4-2-18(30)12-21(20)29(35)39/h2-5,10,12,14,16,26H,6-9,11,13H2,1H3/t26-/m1/s1
AOFTXWCFYLEBOI-AREMUKBSSA-N
CC(=O)OC1=CC=C(Cl)C(CC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NO[C@H](C2)N2C(=O)C3=CC=C(Cl)C=C3C2=O)=C1
C29H24Cl2N4O6S
null
null
4-chloro-3-[2-(4-{4-[(5R)-5-(5-chloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-oxoethyl]phenyl acetate
null
null
null
InChI=1S/C34H29IN6O4/c1-40-34(42)41(39-38-40)31-12-6-11-30(35)29(31)21-44-32-16-15-24(18-28(32)23-13-14-23)33(27-10-4-3-8-25(27)19-36)37-45-20-22-7-5-9-26(17-22)43-2/h3-12,15-18,23H,13-14,20-21H2,1-2H3
AOFUUHARVIJULV-UHFFFAOYSA-N
COC1=CC=CC(CON=C(C2=CC(C3CC3)=C(OCC3=C(C=CC=C3I)N3N=NN(C)C3=O)C=C2)C2=C(C=CC=C2)C#N)=C1
C34H29IN6O4
null
null
2-[(3-cyclopropyl-4-{[2-iodo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)({[(3-methoxyphenyl)methoxy]imino})methyl]benzonitrile
null
null
null
InChI=1S/C13H10N4O3/c18-12(19)8-2-1-5-14-11(8)15-7-3-4-9-10(6-7)17-13(20)16-9/h1-6H,(H,14,15)(H,18,19)(H2,16,17,20)
AOFWAMZKPMAICC-UHFFFAOYSA-N
OC(=O)C1=C(NC2=CC=C3NC(=O)NC3=C2)N=CC=C1
C13H10N4O3
null
null
2-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)amino]pyridine-3-carboxylic acid
null
null
null
InChI=1S/C29H40N4O3/c1-22(34)24-9-10-26(27(21-24)36-2)31-28(35)32-29(13-5-3-6-14-29)15-19-33-17-11-23(12-18-33)20-25-8-4-7-16-30-25/h4,7-10,16,21,23H,3,5-6,11-15,17-20H2,1-2H3,(H2,31,32,35)
AOGCIDQDEJBSTC-UHFFFAOYSA-N
COC1=C(NC(=O)NC2(CCN3CCC(CC4=CC=CC=N4)CC3)CCCCC2)C=CC(=C1)C(C)=O
C29H40N4O3
null
null
3-(4-acetyl-2-methoxyphenyl)-1-[1-(2-{4-[(pyridin-2-yl)methyl]piperidin-1-yl}ethyl)cyclohexyl]urea
null
null
null
InChI=1S/C21H23NO6/c1-22(21(26)28-15-17-10-6-3-7-11-17)18(20(24)25)12-13-19(23)27-14-16-8-4-2-5-9-16/h2-11,18H,12-15H2,1H3,(H,24,25)/t18-/m0/s1
AOGDTDDFQOIMBH-SFHVURJKSA-N
CN([C@@H](CCC(=O)OCC1=CC=CC=C1)C(O)=O)C(=O)OCC1=CC=CC=C1
C21H23NO6
CN(C(CCC(=O)OCC1=CC=CC=C1)C(O)=O)C(=O)OCC1=CC=CC=C1
null
(2S)-5-(benzyloxy)-2-{[(benzyloxy)carbonyl](methyl)amino}-5-oxopentanoic acid
null
null
null
InChI=1S/C16H12ClFN2O3S/c1-23-16-6-5-11(9-14(16)18)15-7-8-19-20(15)24(21,22)13-4-2-3-12(17)10-13/h2-10H,1H3
AOGGLIXKQXSXOZ-UHFFFAOYSA-N
COC1=C(F)C=C(C=C1)C1=CC=NN1[S](=O)(=O)C1=CC(Cl)=CC=C1
C16H12ClFN2O3S
null
null
1-(3-chlorobenzenesulfonyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazole
null
null
null
InChI=1S/C26H21N5O2S/c1-27-14-5-6-19-9-11-24-23(16-19)26(29-18-28-24)30-21-10-12-25-20(17-21)13-15-31(25)34(32,33)22-7-3-2-4-8-22/h2-4,7-13,15-18,27H,14H2,1H3,(H,28,29,30)
AOGNKSCUNMZUCD-UHFFFAOYSA-N
CNCC#CC1=CC2=C(C=C1)N=CN=C2NC3=CC4=C(C=C3)N(C=C4)S(=O)(=O)C5=CC=CC=C5
C26H21N5O2S
CNCC#CC1=CC2=C(C=C1)N=CN=C2NC3=CC4=C(C=C3)N(C=C4)S(=O)(=O)C5=CC=CC=C5
N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(methylamino)prop-1-ynyl]quinazolin-4-amine
N-[1-(benzenesulfonyl)-1H-indol-5-yl]-6-[3-(methylamino)prop-1-yn-1-yl]quinazolin-4-amine
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0002497","CHEMONTID:0004233","CHEMONTID:0001262","CHEMONTID:0002257","CHEMONTID:0003886","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002314","...
{"ep":1}
null
InChI=1S/C22H15F3N6O3S2/c1-2-36(33,34)20-18(29-21-27-10-15(12-30(20)21)13-4-3-7-26-9-13)31-19(32)17-8-16(35-22(23,24)25)6-5-14(17)11-28-31/h3-12H,2H2,1H3
AOGOQQHBGMEQNI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1=CN=CC=C1)N1N=CC2=CC=C(SC(F)(F)F)C=C2C1=O
C22H15F3N6O3S2
null
null
2-[3-(ethanesulfonyl)-6-(pyridin-3-yl)imidazo[1,2-a]pyrimidin-2-yl]-7-[(trifluoromethyl)sulfanyl]-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)
AOGOZJCRIFBTTN-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=CC2=C(C3=CC(O)=CC=C3N2CCCO)C2=C1C(=O)NC2=O
C24H20N2O5
COc1ccccc1-c1cc2c(c3c1C(=O)NC3=O)c1cc(O)ccc1n2CCCO
9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3-dione
9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione
{"alternativeParents":["CHEMONTID:0004749","CHEMONTID:0004197","CHEMONTID:0004162","CHEMONTID:0002497","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004646","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0001659","CHEMONTID:0004144","CHEMONTID:0002460","CHEMONTID:0004139","CHEMONTID:000394...
{"ca":1,"ep":2,"jp":1,"us":2,"wo":2}
null
InChI=1S/C42H36N10O6/c43-35-31-33(47-41(55)51(35)27-11-5-3-6-12-27)39(53)49-37(45-31)25-15-19-29(20-16-25)57-23-9-1-2-10-24-58-30-21-17-26(18-22-30)38-46-32-34(40(54)50-38)48-42(56)52(36(32)44)28-13-7-4-8-14-28/h3-8,11-22,43-44H,1-2,9-10,23-24H2,(H,47,55)(H,48,56)(H,45,49,53)(H,46,50,54)
AOGWWITWRSZGPO-UHFFFAOYSA-N
N=C1N(C(=O)NC2=C1NC(=NC2=O)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C2=NC(=O)C3=C(N2)C(=N)N(C(=O)N3)C2=CC=CC=C2)C=C1)C1=CC=CC=C1
C42H36N10O6
null
null
4-imino-6-(4-{[6-(4-{8-imino-4,6-dioxo-7-phenyl-1H,4H,5H,6H,7H,8H-pyrimido[5,4-d][1,3]diazin-2-yl}phenoxy)hexyl]oxy}phenyl)-3-phenyl-1H,2H,3H,4H,5H,8H-[1,3]diazino[5,4-d]pyrimidine-2,8-dione
null
null
null
InChI=1S/C15H18F2N4OS/c1-4-21-14(9(2)3)19-20-15(21)23-8-12(22)18-13-10(16)6-5-7-11(13)17/h5-7,9H,4,8H2,1-3H3,(H,18,22)
AOHALGPVXLUIHR-UHFFFAOYSA-N
CCN1C(SCC(=O)NC2=C(F)C=CC=C2F)=NN=C1C(C)C
C15H18F2N4OS
CCN1C(SCC(=O)NC2=C(F)C=CC=C2F)=NN=C1C(C)C
null
N-(2,6-difluorophenyl)-2-{[4-ethyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
null
null
null
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1/i1+1,2+1,3+1
AOHCBEAZXHZMOR-LRIHBMHTSA-N
[13CH3][N+]([13CH3])([13CH3])[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
C14H18N2O2
[13CH3][N+]([13CH3])([13CH3])C(CC1=CNC2=CC=CC=C12)C([O-])=O
null
(2S)-3-(1H-indol-3-yl)-2-[tri(¹³C)methylazaniumyl]propanoate
null
null
null
InChI=1S/C16H14BrFN2O/c1-2-3-10-4-5-11-6-13(18)7-14(15(10)11)21-16-19-8-12(17)9-20-16/h2,6-10H,1,3-5H2
AOHCSCLBJDHQCQ-UHFFFAOYSA-N
FC1=CC(OC2=NC=C(Br)C=N2)=C2C(CC=C)CCC2=C1
C16H14BrFN2O
null
null
5-bromo-2-{[6-fluoro-3-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-4-yl]oxy}pyrimidine
null
null
null
InChI=1S/C24H26ClN5O2S2/c1-6-20-23(26-22(7-2)34-20)15-11-14(3)19(12-17(15)25)32-13-16-18(9-8-10-21(16)33-5)30-24(31)29(4)27-28-30/h8-12H,6-7,13H2,1-5H3
AOHGVSQVEAIAMW-UHFFFAOYSA-N
CCC1=NC(=C(CC)S1)C1=CC(C)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1Cl
C24H26ClN5O2S2
null
null
1-(2-{[5-chloro-4-(2,5-diethyl-1,3-thiazol-4-yl)-2-methylphenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H36F3NS2/c1-20(2)10-7-6-8-12-23(5)34-27(32-24-13-9-11-21(3)18-24)16-17-33-26-15-14-22(4)19-25(26)28(29,30)31/h9,11,13-20,23H,6-8,10,12H2,1-5H3/b17-16+,32-27?
AOHHXXZAMHALID-CYYQJENWSA-N
CC(C)CCCCCC(C)SC(\C=C\SC1=C(C=C(C)C=C1)C(F)(F)F)=NC1=CC(C)=CC=C1
C28H36F3NS2
null
null
(2E)-3-{[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl}-1-[(8-methylnonan-2-yl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C16H23ClN2O3/c1-11(19-14-5-7-22-8-6-14)15(20)16(21)18-10-12-3-2-4-13(17)9-12/h2-4,9,11,14-15,19-20H,5-8,10H2,1H3,(H,18,21)
AOHIPSCZEUCKSW-UHFFFAOYSA-N
CC(C(C(=O)NCC1=CC(=CC=C1)Cl)O)NC2CCOCC2
C16H23ClN2O3
CC(C(C(=O)NCC1=CC(=CC=C1)Cl)O)NC2CCOCC2
N-[(3-chlorophenyl)methyl]-2-hydroxy-3-(oxan-4-ylamino)butanamide
N-[(3-chlorophenyl)methyl]-2-hydroxy-3-[(oxan-4-yl)amino]butanamide
null
null
null
InChI=1S/C21H28N2O/c1-15-11-10-12-16(2)19(15)23(7)20(24)22(6)18-14-9-8-13-17(18)21(3,4)5/h8-14H,1-7H3
AOHPSUFNDIVJNT-UHFFFAOYSA-N
CN(C(=O)N(C)C1=C(C)C=CC=C1C)C1=C(C=CC=C1)C(C)(C)C
C21H28N2O
null
null
1-(2-tert-butylphenyl)-3-(2,6-dimethylphenyl)-1,3-dimethylurea
null
null
null
InChI=1S/C23H24F3N3O3/c1-5-20(30)29(31)18-8-6-7-16(22(24)25)17(18)12-32-19-10-9-15(11-13(19)2)21-14(3)23(26)28(4)27-21/h6-11,22,31H,5,12H2,1-4H3
AOHRNGKXMRROBO-UHFFFAOYSA-N
CCC(=O)N(O)C1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(F)=C2C)C(=CC=C1)C(F)F
C23H24F3N3O3
null
null
N-[3-(difluoromethyl)-2-{[4-(5-fluoro-1,4-dimethyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}phenyl]-N-hydroxypropanamide
null
null
null
InChI=1S/C16H8F6N4O2/c17-8-1-2-12(24-7-8)26-15(27)10(16(20,21)22)6-13(25-26)28-9-3-4-23-11(5-9)14(18)19/h1-7,14H
AOHUHNBUHQPTRU-UHFFFAOYSA-N
FC(F)C1=CC(OC2=NN(C3=CC=C(F)C=N3)C(=O)C(=C2)C(F)(F)F)=CC=N1
C16H8F6N4O2
FC(F)C1=CC(OC2=NN(C3=CC=C(F)C=N3)C(=O)C(=C2)C(F)(F)F)=CC=N1
null
6-{[2-(difluoromethyl)pyridin-4-yl]oxy}-2-(5-fluoropyridin-2-yl)-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C54H95NO4S/c1-5-9-13-17-19-27-37-48(35-25-15-11-7-3)53(56)58-45-33-23-21-31-42-55(44-41-51-47-50-39-29-30-40-52(50)60-51)43-32-22-24-34-46-59-54(57)49(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h29-30,39-40,47-49H,5-28,31-38,41-46H2,1-4H3
AOHVFFUFAOQNIV-UHFFFAOYSA-N
CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCC1=CC2=CC=CC=C2S1
C54H95NO4S
null
null
6-{[2-(1-benzothiophen-2-yl)ethyl]({6-[(2-hexyldecanoyl)oxy]hexyl})amino}hexyl 2-hexyldecanoate
null
null
null
InChI=1S/C56H34N4/c1-3-14-35(15-4-1)37-26-28-38(29-27-37)46-33-51(58-56(57-46)39-17-5-2-6-18-39)60-48-25-13-23-43-42-20-9-10-21-44(42)54-53-45-22-11-12-24-47(45)59(49(53)34-50(60)55(54)52(43)48)41-31-30-36-16-7-8-19-40(36)32-41/h1-34H
AOHVGYTWZUJBMJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC(=NC(=N1)C1=CC=CC=C1)N1C2=CC3=C(C4=CC=CC=C4N3C3=CC4=C(C=CC=C4)C=C3)C3=C2C2=C1C=CC=C2C1=CC=CC=C31
C56H34N4
null
null
26-(6-{[1,1'-biphenyl]-4-yl}-2-phenylpyrimidin-4-yl)-4-(naphthalen-2-yl)-4,26-diazaheptacyclo[21.2.1.0³,¹¹.0⁵,¹⁰.0¹²,²⁵.0¹³,¹⁸.0¹⁹,²⁴]hexacosa-1,3(11),5,7,9,12(25),13,15,17,19,21,23-dodecaene
null
null
null
InChI=1S/C23H20ClF3N6O2S2/c1-31-22(34)33(30-29-31)17-4-3-5-19(37-23(25,26)27)16(17)12-35-18-9-8-14(10-15(18)13-6-7-13)32-11-20(24)28-21(32)36-2/h3-5,8-11,13H,6-7,12H2,1-2H3
AOHXFOQKFZPHMC-UHFFFAOYSA-N
CSC1=NC(Cl)=CN1C1=CC(C2CC2)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H20ClF3N6O2S2
null
null
1-[2-({4-[4-chloro-2-(methylsulfanyl)-1H-imidazol-1-yl]-2-cyclopropylphenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H8ClN3S2/c16-13-12(11-4-3-9-5-7-20-14(9)18-11)21-15(19-13)10-2-1-6-17-8-10/h1-8H
AOHYZBMPARIJAU-UHFFFAOYSA-N
ClC1=C(SC(=N1)C1=CN=CC=C1)C1=CC=C2C=CSC2=N1
C15H8ClN3S2
C1=CC(=CN=C1)C2=NC(=C(S2)C3=NC4=C(C=C3)C=CS4)Cl
6-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)thieno[2,3-b]pyridine
3-(4-chloro-5-{thieno[2,3-b]pyridin-6-yl}-1,3-thiazol-2-yl)pyridine
null
null
null
InChI=1S/C20H24FNO4S/c1-5-26-19(23)14-22(18-9-7-6-8-17(18)21)27(24,25)16-12-10-15(11-13-16)20(2,3)4/h6-13H,5,14H2,1-4H3
AOIDKJOULOJNNB-UHFFFAOYSA-N
CCOC(=O)CN(C1=C(F)C=CC=C1)[S](=O)(=O)C1=CC=C(C=C1)C(C)(C)C
C20H24FNO4S
null
null
ethyl 2-[N-(2-fluorophenyl)4-tert-butylbenzenesulfonamido]acetate
null
null
null
InChI=1S/C17H18BrN3/c18-14-3-1-12(2-4-14)16-19-20-17-13-6-10-5-11(7-13)9-15(8-10)21(16)17/h1-4,10-11,13,15H,5-9H2
AOIFGBSTEGQEHX-UHFFFAOYSA-N
BrC1=CC=C(C=C1)C1=NN=C2C3CC4CC(CC(C4)N12)C3
C17H18BrN3
null
null
3-(4-bromophenyl)-2,4,5-triazatetracyclo[7.3.1.1⁷,¹¹.0²,⁶]tetradeca-3,5-diene
null
null
null
InChI=1S/C15H21F3O3SSi/c1-5-20-14(19)12(22-11-9-7-6-8-10-11)13(15(16,17)18)21-23(2,3)4/h6-10,12-13H,5H2,1-4H3/t12-,13+/m1/s1
AOIGBOJGSRJYHD-QWAQRTLVSA-N
CCOC(=O)[C@H](SC1=CC=CC=C1)[C@H](O[Si](C)(C)C)C(F)(F)F
C15H21F3O3SSi
CCOC(=O)C(SC1=CC=CC=C1)C(O[Si](C)(C)C)C(F)(F)F
null
ethyl (2R,3R)-4,4,4-trifluoro-2-(phenylsulfanyl)-3-[(trimethylsilyl)oxy]butanoate
null
null
null