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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/C28H36N6O3.C2HF3O2/c1-18-14-21(4-5-24(18)32-28(35)20-2-3-20)23-17-30-34-26(29-16-19-6-10-36-11-7-19)15-25(33-27(23)34)31-22-8-12-37-13-9-22;3-2(4,5)1(6)7/h4-5,14-15,17,19-20,22,29H,2-3,6-13,16H2,1H3,(H,31,33)(H,32,35);(H,6,7)
ASSMRSLFWZTXLC-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CC1=C(NC(=O)C2CC2)C=CC(=C1)C1=C2N=C(NC3CCOCC3)C=C(NCC3CCOCC3)N2N=C1
C30H37F3N6O5
null
null
N-(2-methyl-4-{5-[(oxan-4-yl)amino]-7-{[(oxan-4-yl)methyl]amino}pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)cyclopropanecarboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C10H9N3O3/c1-16-10(15)8-5-3-2-4-7(8)6-9(14)12-13-11/h2-5H,6H2,1H3
ASSPEYOIXPUSKR-UHFFFAOYSA-N
COC(=O)C1=C(CC(=O)N=[N+]=[N-])C=CC=C1
C10H9N3O3
null
null
methyl 2-(2-azido-2-oxoethyl)benzoate
null
null
null
InChI=1S/C16H14ClF3N2O2/c1-9-14(23)22-12-8-21-13(17)7-11(12)15(9,16(18,19)20)5-4-10-3-2-6-24-10/h2-3,6-9H,4-5H2,1H3,(H,22,23)
ASSPXTRHQPCLJF-UHFFFAOYSA-N
CC1C(=O)NC2=CN=C(Cl)C=C2C1(CCC1=CC=CO1)C(F)(F)F
C16H14ClF3N2O2
null
null
6-chloro-4-[2-(furan-2-yl)ethyl]-3-methyl-4-(trifluoromethyl)-1,2,3,4-tetrahydro-1,7-naphthyridin-2-one
null
null
null
InChI=1S/C31H37O11.3C4H9.Sn/c1-20(32)12-13-26(33)40-19-24-27(34)28(35)29(36)31(41-24)42-30-23(39-17-22-10-6-3-7-11-22)14-15-38-25(30)18-37-16-21-8-4-2-5-9-21;3*1-3-4-2;/h2-11,14-15,23-25,27-31,34,36H,12-13,16-19H2,1H3;3*1,3-4H2,2H3;/q-1;;;;+1/t23-,24-,25-,27+,28+,29-,30+,31+;;;;/m1..../s1
ASSRCTLXCWVQON-NNNFCTSOSA-N
CCCC[Sn](CCCC)(CCCC)O[C@H]1[C@@H](O)[C@@H](COC(=O)CCC(C)=O)O[C@@H](O[C@@H]2[C@@H](COCC3=CC=CC=C3)OC=C[C@H]2OCC2=CC=CC=C2)[C@@H]1O |wU:53.57,30.29,wD:14.13,15.15,28.28,17.17,44.46,31.31,c:37,39,43,51,53,t:35,49,(6.67,,;6.67,1.54,;8,2.31,;8,3.85,;9.34,4.62,;10.11,3.29,;11.65,3.29,;12.42,1.95,;13.96,1.95,;8.57,5.95,;7.03,...
C43H64O11Sn
CCCC[Sn](CCCC)(CCCC)OC1C(O)C(COC(=O)CCC(C)=O)OC(OC2C(COCC3=CC=CC=C3)OC=CC2OCC2=CC=CC=C2)C1O
null
[(2R,3S,4S,5R,6S)-6-{[(2R,3S,4R)-4-(benzyloxy)-2-[(benzyloxy)methyl]-3,4-dihydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-4-[(tributylstannyl)oxy]oxan-2-yl]methyl 4-oxopentanoate
null
null
null
InChI=1S/C22H20ClFN8O3/c1-12(33)26-20-8-19(16(23)9-25-20)31-10-17(24)21(27-31)35-11-15-14(13-6-7-13)4-3-5-18(15)32-22(34)30(2)28-29-32/h3-5,8-10,13H,6-7,11H2,1-2H3,(H,25,26,33)
ASSXBLPMTYZLAN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2F)C2=C(Cl)C=NC(NC(C)=O)=C2)C(=CC=C1)C1CC1
C22H20ClFN8O3
null
null
N-[5-chloro-4-(3-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-fluoro-1H-pyrazol-1-yl)pyridin-2-yl]acetamide
null
null
null
InChI=1S/C30H38Cl3N3O6/c1-8-30(9-2,23(37)17-31)36(25(38)20-15-21(32)24(41-7)22(33)16-20)27(42-28(40)34-29(3,4)5)26(39)35(6)18-19-13-11-10-12-14-19/h10-16,27H,8-9,17-18H2,1-7H3,(H,34,40)
ASSXDPLBYALOSR-UHFFFAOYSA-N
CCC(CC)(N(C(OC(=O)NC(C)(C)C)C(=O)N(C)CC1=CC=CC=C1)C(=O)C1=CC(Cl)=C(OC)C(Cl)=C1)C(=O)CCl
C30H38Cl3N3O6
CCC(CC)(N(C(OC(=O)NC(C)(C)C)C(=O)N(C)CC1=CC=CC=C1)C(=O)C1=CC(Cl)=C(OC)C(Cl)=C1)C(=O)CCl
null
[benzyl(methyl)carbamoyl][N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-1-(3,5-dichloro-4-methoxyphenyl)formamido]methyl N-tert-butylcarbamate
null
null
null
InChI=1S/C15H20N2O3S/c1-6-10-7-11(20-13(19)15(3,4)5)17(12(10)18)14-16-9(2)8-21-14/h7-8,11H,6H2,1-5H3
ASSYACDNRGKWDH-UHFFFAOYSA-N
CCC1=CC(OC(=O)C(C)(C)C)N(C2=NC(C)=CS2)C1=O
C15H20N2O3S
null
null
4-ethyl-1-(4-methyl-1,3-thiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C23H24Cl2N2O4S/c1-3-6-22(27-32(29,30)4-2)23(28)26-16-18-10-13-20(15-21(18)25)31-14-5-7-17-8-11-19(24)12-9-17/h3,8-13,15,22,27H,1,4,6,14,16H2,2H3,(H,26,28)
ASSZCNVLOWMZES-UHFFFAOYSA-N
CC[S](=O)(=O)NC(CC=C)C(=O)NCC1=C(Cl)C=C(OCC#CC2=CC=C(Cl)C=C2)C=C1
C23H24Cl2N2O4S
null
null
N-[(2-chloro-4-{[3-(4-chlorophenyl)prop-2-yn-1-yl]oxy}phenyl)methyl]-2-ethanesulfonamidopent-4-enamide
null
null
null
InChI=1S/C20H19Br2ClN6O2S2/c1-11-6-15(23)26-29(11)9-17(32)28-4-2-27(3-5-28)16-10-31-20(24-16)25-19(33)13-7-12(21)8-14(22)18(13)30/h6-8,10,30H,2-5,9H2,1H3,(H,24,25,33)
ASTCFWYNKYSEQA-UHFFFAOYSA-N
CC1=CC(Cl)=NN1CC(=S)N1CCN(CC1)C1=COC(NC(=S)C2=C(O)C(Br)=CC(Br)=C2)=N1
C20H19Br2ClN6O2S2
null
null
3,5-dibromo-N-(4-{4-[2-(3-chloro-5-methyl-1H-pyrazol-1-yl)ethanethioyl]piperazin-1-yl}-1,3-oxazol-2-yl)-2-hydroxybenzene-1-carbothioamide
null
null
null
InChI=1S/C17H12ClN5O/c18-14-10-20-11-15(23-21-5-6-22-23)16(14)17(4-7-24-17)13-3-1-2-12(8-13)9-19/h1-3,5-6,8,10-11H,4,7H2
ASTGCGUHBDWGKD-UHFFFAOYSA-N
ClC1=C(C(=CN=C1)N1N=CC=N1)C1(CCO1)C1=CC(=CC=C1)C#N
C17H12ClN5O
null
null
3-{2-[3-chloro-5-(2H-1,2,3-triazol-2-yl)pyridin-4-yl]oxetan-2-yl}benzonitrile
null
null
null
InChI=1S/C14H14N2O3/c15-6-12-14(9-18-10-14)8-16(12)13(17)19-7-11-4-2-1-3-5-11/h1-5,12H,7-10H2
ASTHXRYTJWAOAY-UHFFFAOYSA-N
O=C(OCC1=CC=CC=C1)N1CC2(COC2)C1C#N
C14H14N2O3
null
null
benzyl 5-cyano-2-oxa-6-azaspiro[3.3]heptane-6-carboxylate
null
null
null
InChI=1S/C132H216N36O38/c1-20-70(15)105(166-123(197)87(52-66(7)8)155-121(195)91(56-95(137)172)159-114(188)80(35-26-29-47-134)149-118(192)89(54-76-38-40-78(171)41-39-76)156-119(193)88(53-75-32-23-22-24-33-75)157-122(196)93(58-101(180)181)160-125(199)94(62-169)162-127(201)102(67(9)10)163-97(174)59-136)129(203)161-92(57-9...
ASTIPMYKXQGHAJ-ZHQSCENFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N...
C132H216N36O38
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-methylbutanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-phenylpr...
null
null
null
InChI=1S/C39H67N11O15/c1-17(2)12-22(32(57)43-19(5)31(56)44-21(39(64)65)9-10-28(40)54)46-36(61)27-8-7-11-50(27)38(63)24(14-29(41)55)47-33(58)23(13-18(3)4)45-34(59)25(15-51)48-35(60)26(16-52)49-37(62)30(42)20(6)53/h17-27,30,51-53H,7-16,42H2,1-6H3,(H2,40,54)(H2,41,55)(H,43,57)(H,44,56)(H,45,59)(H,46,61)(H,47,58)(H,48,60)(...
ASTJMBJZSULOAN-IECMGZAMSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C39H67N11O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C16H13FN4O4S/c17-10-4-2-1-3-9(10)7-26-12-5-11(22)14(15-19-8-20-21(12)15)16(25)18-6-13(23)24/h1-5,8,22H,6-7H2,(H,18,25)(H,23,24)
ASTKARSBTZJCFX-UHFFFAOYSA-N
OC(=O)CNC(=O)C1=C(O)C=C(SCC2=C(F)C=CC=C2)N2N=CN=C12
C16H13FN4O4S
null
null
2-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-7-hydroxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl)formamido]acetic acid
null
{"wo":1}
null
InChI=1S/C22H16ClF3IN5O4/c1-21(2)17(33)14-12(36-21)7-10(27)16(15(14)20(35)28-3)30-19(34)11-8-13(22(24,25)26)31-32(11)18-9(23)5-4-6-29-18/h4-8H,1-3H3,(H,28,35)(H,30,34)
ASTKFALFXGHIEC-UHFFFAOYSA-N
CNC(=O)C1=C2C(OC(C)(C)C2=O)=CC(I)=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)(F)F
C22H16ClF3IN5O4
null
null
1-(3-chloropyridin-2-yl)-N-[6-iodo-2,2-dimethyl-4-(methylcarbamoyl)-3-oxo-2,3-dihydro-1-benzofuran-5-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C26H34INOS2/c1-5-7-11-20(3)24(10-6-2)31-26(28-21-14-16-22(29-4)17-15-21)18-19-30-25-13-9-8-12-23(25)27/h8-9,12-20,24H,5-7,10-11H2,1-4H3/b19-18+,28-26?
ASTMHTQEQHCDSV-HMDSLBOWSA-N
CCCCC(C)C(CCC)SC(\C=C\SC1=C(I)C=CC=C1)=NC1=CC=C(OC)C=C1
C26H34INOS2
null
null
(2E)-3-[(2-iodophenyl)sulfanyl]-N-(4-methoxyphenyl)-1-[(5-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H34O3Si2/c1-15(2,3)20(7,8)17-11-9-10-12(16)13-14(18-13)19(4,5)6/h12-14,16H,9-11H2,1-8H3/t12-,13-,14-/m0/s1
ASTONNUTYRFCNH-IHRRRGAJSA-N
CC(C)(C)[Si](C)(C)OCCC[C@@H]([C@H]1[C@@H](O1)[Si](C)(C)C)O
C15H34O3Si2
CC(C)(C)[Si](C)(C)OCCCC(C1C(O1)[Si](C)(C)C)O
(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butan-1-ol
(1S)-4-[(tert-butyldimethylsilyl)oxy]-1-[(2S,3S)-3-(trimethylsilyl)oxiran-2-yl]butan-1-ol
null
null
null
InChI=1S/C15H11Cl2F4N3O3S2/c1-14(17,12(25)26)5-23-10(7(18)3-6(16)11(23)29)24-9(28)4-8(15(19,20)21)22(2)13(24)27/h3-4H,5H2,1-2H3,(H,25,26)
ASTPSJUBRHQZAI-UHFFFAOYSA-N
CN1C(=O)N(C(=S)C=C1C(F)(F)F)C1=C(F)C=C(Cl)C(=S)N1CC(C)(Cl)C(O)=O
C15H11Cl2F4N3O3S2
CN1C(=O)N(C(=S)C=C1C(F)(F)F)C1=C(F)C=C(Cl)C(=S)N1CC(C)(Cl)C(O)=O
null
2-chloro-3-{3-chloro-5-fluoro-6-[3-methyl-2-oxo-6-sulfanylidene-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-sulfanylidene-1,2-dihydropyridin-1-yl}-2-methylpropanoic acid
null
null
null
InChI=1S/C16H18N2O/c1-3-19-16-11-9-14(10-12-16)17-13-18(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/b17-13+
ASTQBVORBRWJFC-GHRIWEEISA-N
CCOC1=CC=C(C=C1)\N=C\N(C)C1=CC=CC=C1
C16H18N2O
null
null
(E)-N'-(4-ethoxyphenyl)-N-methyl-N-phenylmethanimidamide
null
null
null
InChI=1S/C22H19Cl2F5N4O3S/c1-3-33(4-2)37(34,35)18-8-14(13-5-6-15(23)16(24)7-13)9-32-20(18)17-10-31-19(11-30-17)36-12-21(25,26)22(27,28)29/h5-11H,3-4,12H2,1-2H3
ASTROJVAMNBZHX-UHFFFAOYSA-N
CCN(CC)[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(Cl)=C(Cl)C=C1)C1=NC=C(OCC(F)(F)C(F)(F)F)N=C1
C22H19Cl2F5N4O3S
null
null
5-(3,4-dichlorophenyl)-N,N-diethyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C23H24Cl2N6O2/c1-2-14-12-20(31-23(28-14)29-15-7-10-33-11-8-15)30-19-13-16(6-9-26-19)27-22(32)21-17(24)4-3-5-18(21)25/h3-6,9,12-13,15H,2,7-8,10-11H2,1H3,(H3,26,27,28,29,30,31,32)
ASTRXUMVHATWBG-UHFFFAOYSA-N
CCC1=CC(=NC(=N1)NC2CCOCC2)NC3=NC=CC(=C3)NC(=O)C4=C(C=CC=C4Cl)Cl
C23H24Cl2N6O2
CCC1=CC(=NC(=N1)NC2CCOCC2)NC3=NC=CC(=C3)NC(=O)C4=C(C=CC=C4Cl)Cl
2,6-dichloro-N-[2-[[6-ethyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
2,6-dichloro-N-[2-({6-ethyl-2-[(oxan-4-yl)amino]pyrimidin-4-yl}amino)pyridin-4-yl]benzamide
null
{"us":2}
null
InChI=1S/C15H18BrNO4/c1-4-20-14(18)15(9-19-3)8-13(17-21-15)11-5-10(2)6-12(16)7-11/h5-7H,4,8-9H2,1-3H3
ASTWOPKNIGTCSJ-UHFFFAOYSA-N
CCOC(=O)C1(COC)CC(=NO1)C1=CC(Br)=CC(C)=C1
C15H18BrNO4
null
null
ethyl 3-(3-bromo-5-methylphenyl)-5-(methoxymethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
null
null
null
InChI=1S/C29H29BO2S/c1-27(2)23-16-18-9-7-8-10-19(18)17-25(23)33-24-14-11-20-15-21(12-13-22(20)26(24)27)30-31-28(3,4)29(5,6)32-30/h7-17H,1-6H3
ASTYLLURLQWLMY-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC=C2C(C=CC3=C2C(C)(C)C2=CC4=CC=CC=C4C=C2S3)=C1
C29H29BO2S
null
null
2-{2,2-dimethyl-13-thiapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaen-7-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C25H27NO3/c1-7-16-11-15(3)22(17(8-2)12-16)23-20(27)14-19(24(23)28)25(4,5)18-9-10-26-21(13-18)29-6/h1,9-13,19,23H,8,14H2,2-6H3
ASTZYUQBNFMRLN-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(C2=O)C(C)(C)C2=CC=NC(OC)=C2)C(C)=CC(=C1)C#C
C25H27NO3
null
null
2-(2-ethyl-4-ethynyl-6-methylphenyl)-4-[2-(2-methoxypyridin-4-yl)propan-2-yl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C23H22Br2F3N3O2/c1-4-14-9-10-31(30-14)15-11-18(24)20(19(25)12-15)21(33-3)13(2)29-22(32)16-7-5-6-8-17(16)23(26,27)28/h5-13,21H,4H2,1-3H3,(H,29,32)
ASUAZRJQOBKLMJ-UHFFFAOYSA-N
CCC1=NN(C=C1)C1=CC(Br)=C(C(OC)C(C)NC(=O)C2=C(C=CC=C2)C(F)(F)F)C(Br)=C1
C23H22Br2F3N3O2
null
null
N-{1-[2,6-dibromo-4-(3-ethyl-1H-pyrazol-1-yl)phenyl]-1-methoxypropan-2-yl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C16H20O5/c1-4-5-8-16(10-14(17)21-15(16)18)11-6-7-12(19-2)13(9-11)20-3/h4-7,9,14,17H,8,10H2,1-3H3/t14-,16-/m0/s1
ASUAZZCCVUVJLN-HOCLYGCPSA-N
COC1=C(OC)C=C(C=C1)[C@]1(CC=CC)C[C@@H](O)OC1=O
C16H20O5
COC1=C(OC)C=C(C=C1)C1(CC=CC)CC(O)OC1=O
null
(3S,5S)-3-(but-2-en-1-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxyoxolan-2-one
null
null
null
InChI=1S/C18H10N4O6/c23-21(24)13-5-1-11(2-6-13)15-9-17(27-19-15)18-10-16(20-28-18)12-3-7-14(8-4-12)22(25)26/h1-10H
ASUBNEBYUBLHGP-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(C=C1)C1=NOC(=C1)C1=CC(=NO1)C1=CC=C(C=C1)[N](=O)=O
C18H10N4O6
null
null
3-(4-nitrophenyl)-5-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-1,2-oxazole
null
null
null
InChI=1S/C23H32N4O3.ClH/c1-5-27(6-2,7-3)22(21(28)25-20-14-9-8-10-15-20)30-23(29)26(4)18-16-19-13-11-12-17-24-19;/h8-15,17,22H,5-7,16,18H2,1-4H3;1H
ASUCXWJFFNFGOC-UHFFFAOYSA-N
[Cl-].CC[N+](CC)(CC)C(OC(=O)N(C)CCC1=CC=CC=N1)C(=O)NC1=CC=CC=C1
C23H33ClN4O3
null
null
(phenylcarbamoyl)(triethylazaniumyl)methyl N-methyl-N-[2-(pyridin-2-yl)ethyl]carbamate chloride
null
null
null
InChI=1S/C21H16F3IN4O3S/c1-2-33(31)20-18(26-16-8-3-11(25)10-28(16)20)17-19(30)14-7-6-13(32-21(22,23)24)9-15(14)29(27-17)12-4-5-12/h3,6-10,12H,2,4-5H2,1H3
ASUFEWXDCTVXJH-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=CC(I)=CN12)C1=NN(C2CC2)C2=CC(OC(F)(F)F)=CC=C2C1=O
C21H16F3IN4O3S
null
null
1-cyclopropyl-3-[3-(ethanesulfinyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-7-(trifluoromethoxy)-1,4-dihydrocinnolin-4-one
null
null
null
InChI=1S/C22H19ClF4N6O3S/c1-11-8-17(14(23)9-12(11)18-19(36-22(25,26)27)20(24)31(2)28-18)37-10-13-15(6-5-7-16(13)35-4)33-21(34)32(3)29-30-33/h5-9H,10H2,1-4H3
ASUGJDRHKYDALP-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(C)=C(C=C1Cl)C1=NN(C)C(F)=C1OC(F)(F)F
C22H19ClF4N6O3S
null
null
1-{2-[({2-chloro-4-[5-fluoro-1-methyl-4-(trifluoromethoxy)-1H-pyrazol-3-yl]-5-methylphenyl}sulfanyl)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C56H35N3/c1-4-16-36(17-5-1)47-33-41(55-58-53(37-18-6-2-7-19-37)57-54(59-55)38-20-8-3-9-21-38)30-31-43(47)40-29-28-39-35-52-48(34-42(39)32-40)46-24-12-15-27-51(46)56(52)49-25-13-10-22-44(49)45-23-11-14-26-50(45)56/h1-35H
ASUHETXXFPEGPJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC(C2=CC=CC=C2)=C(C=C1)C1=CC=C2C=C3C(=CC2=C1)C1=CC=CC=C1C31C2=CC=CC=C2C2=CC=CC=C12
C56H35N3
null
null
2,4-diphenyl-6-(6-{spiro[benzo[b]fluorene-11,9'-fluoren]-7-yl}-[1,1'-biphenyl]-3-yl)-1,3,5-triazine
null
null
null
InChI=1S/C23H21F4N5O5/c1-11-12(2)21(34)31(20(11)33)17-8-14(23(25,26)27)19(9-15(17)24)37-10-13-16(6-5-7-18(13)36-4)32-22(35)30(3)28-29-32/h5-9,11-12H,10H2,1-4H3
ASUIGCXKZUJVAQ-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(N2C(=O)C(C)C(C)C2=O)C(F)=C1)C(F)(F)F
C23H21F4N5O5
null
null
1-(2-fluoro-4-{[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-(trifluoromethyl)phenyl)-3,4-dimethylpyrrolidine-2,5-dione
null
null
null
InChI=1S/C20H31NO3/c1-19-9-6-10-20(18(19)12-22,15-24-16-23-2)14-21(13-19)11-17-7-4-3-5-8-17/h3-5,7-8,18,22H,6,9-16H2,1-2H3/t18-,19-,20+/m1/s1
ASUIHWKUKIGCBD-TVAVBBBESA-N
COCOC[C@]12CCC[C@](C)(CN(CC3=CC=CC=C3)C1)[C@H]2CO
C20H31NO3
COCOCC12CCCC(C)(CN(CC3=CC=CC=C3)C1)C2CO
null
[(1S,5S,9R)-3-benzyl-1-[(methoxymethoxy)methyl]-5-methyl-3-azabicyclo[3.3.1]nonan-9-yl]methanol
null
null
null
InChI=1S/C44H24N4O/c45-25-27-15-18-40-36(21-27)34-12-2-3-13-38(34)47(40)31-9-5-7-29(23-31)30-8-6-10-32(24-30)48-39-14-4-1-11-33(39)35-17-20-42-43(44(35)48)37-22-28(26-46)16-19-41(37)49-42/h1-24H
ASUQHONOQBFPAO-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=C(N2C4=CC=CC(=C4)C5=CC(=CC=C5)N6C7=C(C=C(C=C7)C#N)C8=CC=CC=C86)C9=C(C=C3)OC1=C9C=C(C=C1)C#N
C44H24N4O
C1=CC=C2C(=C1)C3=C(N2C4=CC=CC(=C4)C5=CC(=CC=C5)N6C7=C(C=C(C=C7)C#N)C8=CC=CC=C86)C9=C(C=C3)OC1=C9C=C(C=C1)C#N
12-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[3,2-a]carbazole-2-carbonitrile
20-[3'-(3-cyano-9H-carbazol-9-yl)-[1,1'-biphenyl]-3-yl]-9-oxa-20-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene-5-carbonitrile
null
null
null
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1/i3D
ASUTZQLVASHGKV-JRXZWMSESA-N
[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3[2H]
C17H21NO3
[H]C12CC(O)C=CC11CCN(C)CC3=C1C(O2)=C(OC)C=C3[2H]
null
(1S,12S,14R)-9-methoxy-4-methyl(7-²H)-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6(17),7,9,15-tetraen-14-ol
null
null
null
InChI=1S/C17H16Cl2FN3/c1-9-5-3-4-6-12(9)13-14(17(19)23-22-16(13)18)15-10(2)7-11(20)8-21-15/h3,5,7-9,12H,4,6H2,1-2H3
ASUWCEPFHWTBJC-UHFFFAOYSA-N
CC1C=CCCC1C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(F)C=N1
C17H16Cl2FN3
null
null
3,6-dichloro-4-(5-fluoro-3-methylpyridin-2-yl)-5-(2-methylcyclohex-3-en-1-yl)pyridazine
null
null
null
InChI=1S/C25H22ClF3N4O/c1-14-22-21(20(32-31-14)18-12-11-17(26)13-19(18)25(27,28)29)30-24(34-2)33(22)23(16-9-6-10-16)15-7-4-3-5-8-15/h3-5,7-8,11-13,16,23H,6,9-10H2,1-2H3
ASUXULVGRLMNJO-UHFFFAOYSA-N
COC1=NC2=C(N=NC(C)=C2N1C(C1CCC1)C1=CC=CC=C1)C1=C(C=C(Cl)C=C1)C(F)(F)F
C25H22ClF3N4O
COC1=NC2=C(N=NC(C)=C2N1C(C1CCC1)C1=CC=CC=C1)C1=C(C=C(Cl)C=C1)C(F)(F)F
null
4-[4-chloro-2-(trifluoromethyl)phenyl]-1-[cyclobutyl(phenyl)methyl]-2-methoxy-7-methyl-1H-imidazo[4,5-d]pyridazine
null
null
null
InChI=1S/C17H21N3O3S/c1-21-13-9-15(23-3)14(22-2)8-11(13)10-18-20-17-19-12-6-4-5-7-16(12)24-17/h8-10H,4-7H2,1-3H3,(H,19,20)
ASVGIGWQEHOLQO-UHFFFAOYSA-N
COC1=CC(OC)=C(C=NNC2=NC3=C(CCCC3)S2)C=C1OC
C17H21N3O3S
null
null
2-{2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazin-1-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
null
null
null
InChI=1S/C31H33N9O3S/c1-18(2)39(19(3)4)16-21-9-6-7-12-24(21)22-14-33-31(34-15-22)36-27(41)26-25(29(42)43-5)35-17-40(26)23-11-8-10-20(13-23)28-37-38-30(32)44-28/h6-15,17-19H,16H2,1-5H3,(H2,32,38)(H,33,34,36,41)
ASVIXGNVZKETNC-UHFFFAOYSA-N
COC(=O)C1=C(N(C=N1)C1=CC(=CC=C1)C1=NN=C(N)S1)C(=O)NC1=NC=C(C=N1)C1=C(CN(C(C)C)C(C)C)C=CC=C1
C31H33N9O3S
null
null
methyl 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-5-{[5-(2-{[bis(propan-2-yl)amino]methyl}phenyl)pyrimidin-2-yl]carbamoyl}-1H-imidazole-4-carboxylate
null
null
null
InChI=1S/C27H24N4O2/c1-18-28-23-9-5-7-11-25(23)30(18)16-19-12-14-20(15-13-19)26(32)22-17-31(27(33)29(2)3)24-10-6-4-8-21(22)24/h4-15,17H,16H2,1-3H3
ASVJEQMPAGSTOG-UHFFFAOYSA-N
CN(C)C(=O)N1C=C(C(=O)C2=CC=C(CN3C(C)=NC4=CC=CC=C34)C=C2)C2=CC=CC=C12
C27H24N4O2
null
null
N,N-dimethyl-3-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzoyl}-1H-indole-1-carboxamide
null
null
null
InChI=1S/C28H24F3N5S/c1-2-18-6-3-4-9-24(18)32-27(37)34-33-26-13-11-19-16-20(10-12-23(19)26)25-14-15-36(35-25)22-8-5-7-21(17-22)28(29,30)31/h3-10,12,14-17H,2,11,13H2,1H3,(H2,32,34,37)
ASVJRJWEOAYTLP-UHFFFAOYSA-N
CCC1=C(NC(=S)NN=C2CCC3=CC(=CC=C23)C2=NN(C=C2)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1
C28H24F3N5S
null
null
1-(2-ethylphenyl)-3-[(5-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl}-2,3-dihydro-1H-inden-1-ylidene)amino]thiourea
null
null
null
InChI=1S/C51H60OSi2/c1-35(2)53(36(3)4,37(5)6)33-31-41-23-27-45(28-24-41)47-48(46-29-25-42(26-30-46)32-34-54(38(7)8,39(9)10)40(11)12)50(44-21-17-14-18-22-44)51(52)49(47)43-19-15-13-16-20-43/h13-30,35-40H,1-12H3
ASVMWCJWVIERNL-UHFFFAOYSA-N
CC(C)[Si](C#CC1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=C(C=C3)C#C[Si](C(C)C)(C(C)C)C(C)C)C4=CC=CC=C4)C5=CC=CC=C5)(C(C)C)C(C)C
C51H60OSi2
CC(C)[Si](C#CC1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=C(C=C3)C#C[Si](C(C)C)(C(C)C)C(C)C)C4=CC=CC=C4)C5=CC=CC=C5)(C(C)C)C(C)C
2,5-diphenyl-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one
2,5-diphenyl-3,4-bis(4-{2-[tris(propan-2-yl)silyl]ethynyl}phenyl)cyclopenta-2,4-dien-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0003867","CHEMONTID:0003487","CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Stilbene","Monocyclic benzene moiety","Benzenoid","Ketone","Trialkylsilane","Cyclic ketone","Organic metalloid salt","Organic oxygen com...
null
null
InChI=1S/C81H87N6O18P3S3/c1-4-103-106(88,76-19-10-7-11-20-76)79-58-67(28-25-64-31-37-73(38-32-64)100-49-16-52-109(91,92)93)55-70(82-79)61-85-43-45-86(62-71-56-68(59-80(83-71)107(89,104-5-2)77-21-12-8-13-22-77)29-26-65-33-39-74(40-34-65)101-50-17-53-110(94,95)96)47-48-87(46-44-85)63-72-57-69(60-81(84-72)108(90,105-6-3)7...
ASVNMFRVKMVSFE-UHFFFAOYSA-N
CCO[P](=O)(C1=CC=CC=C1)C1=CC(=CC(CN2CCN(CC3=CC(=CC(=N3)[P](=O)(OCC)C3=CC=CC=C3)C#CC3=CC=C(OCCC[S](O)(=O)=O)C=C3)CCN(CC3=CC(=CC(=N3)[P](=O)(OCC)C3=CC=CC=C3)C#CC3=CC=C(OCCC[S](O)(=O)=O)C=C3)CC2)=N1)C#CC1=CC=C(OCCC[S](O)(=O)=O)C=C1
C81H87N6O18P3S3
CCOP(=O)(C1=CC=CC=C1)C1=CC(=CC(CN2CCN(CC3=CC(=CC(=N3)P(=O)(OCC)C3=CC=CC=C3)C#CC3=CC=C(OCCCS(O)(=O)=O)C=C3)CCN(CC3=CC(=CC(=N3)P(=O)(OCC)C3=CC=CC=C3)C#CC3=CC=C(OCCCS(O)(=O)=O)C=C3)CC2)=N1)C#CC1=CC=C(OCCCS(O)(=O)=O)C=C1
null
3-{4-[2-(2-{[4,7-bis({6-[ethoxy(phenyl)phosphoroso]-4-{2-[4-(3-sulfopropoxy)phenyl]ethynyl}pyridin-2-yl}methyl)-1,4,7-triazonan-1-yl]methyl}-6-[ethoxy(phenyl)phosphoroso]pyridin-4-yl)ethynyl]phenoxy}propane-1-sulfonic acid
null
null
null
InChI=1S/C43H48ClN3O8.ClH/c1-45(2)40(50)43(34-16-10-6-11-17-34,35-18-12-7-13-19-35)26-29-47-27-24-42(25-28-47,33-20-22-36(44)23-21-33)55-41(51)54-39(53-37(48)31-52-4)38(49)46(3)30-32-14-8-5-9-15-32;/h5-23,39H,24-31H2,1-4H3;1H
ASVNWIZPYLFVIW-UHFFFAOYSA-N
Cl.COCC(=O)OC(OC(=O)OC1(CCN(CCC(C(=O)N(C)C)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=C(Cl)C=C1)C(=O)N(C)CC1=CC=CC=C1
C43H49Cl2N3O8
null
null
[benzyl(methyl)carbamoyl][({[4-(4-chlorophenyl)-1-[3-(dimethylcarbamoyl)-3,3-diphenylpropyl]piperidin-4-yl]oxy}carbonyl)oxy]methyl 2-methoxyacetate hydrochloride
null
null
null
InChI=1S/C16H29O2.2C15H10N.Ir/c1-8-15(6,9-2)13(17)12(5)14(18)16(7,10-3)11-4;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h8-11H2,1-7H3;2*1-6,8-11H;/q3*-1;+3/i5D3;;;
ASVPSCAFXHHPRO-CKRAVIQYSA-N
[2H]C([2H])([2H])[C-]1C(=[O][Ir+3]234([O]=C1C(C)(CC)CC)[C-]1=CC=CC=C1C1=CC=C5C=CC=CC5=[N]21)C(C)(CC)CC.C1=CC=[C-]3C(=C1)C1=CC=C2C=CC=CC2=[N]41 |c:5,8,19,21,28,30,42,47,54,56,t:17,24,26,33,44,50,52,59,(19.02,9.46,;17.79,10.17,;18.5,11.4,;17.08,11.4,;13.61,7.76,;12.24,9.89,;9.92,9.89,;7.74,7.71,;9.92,5.53,;12.24,5.53,;13...
C46H49IrN2O2
null
null
null
null
null
null
InChI=1S/C10H11N3O3S/c1-7-5-10(14)13(12-7)8-3-2-4-9(6-8)17(11,15)16/h2-4,6H,5H2,1H3,(H2,11,15,16)
ASVVGQURNHNITH-UHFFFAOYSA-N
CC1=NN(C(=O)C1)C1=CC(=CC=C1)[S](N)(=O)=O
C10H11N3O3S
CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)C1
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide
3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000205","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Benzenesulfonamide","Benzenesulfonyl...
{"de":1,"no":1,"wo":1,"cn":4,"ep":1,"ca":2,"us":3}
null
InChI=1S/C30H36N3O8P/c1-22-20-32(28(36)33(26(22)34)29(37)40-30(3,4)5)18-12-13-19-42(38,41-25-16-10-7-11-17-25)31-23(2)27(35)39-21-24-14-8-6-9-15-24/h6-17,20,23H,18-19,21H2,1-5H3,(H,31,38)/b13-12+/t23-,42?/m0/s1
ASVWTEYZEAFFIZ-ZNDKATOQSA-N
C[C@H](N[P](=O)(C\C=C\CN1C=C(C)C(=O)N(C(=O)OC(C)(C)C)C1=O)OC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
C30H36N3O8P
null
null
tert-butyl 3-[(2E)-4-({[(2S)-1-(benzyloxy)-1-oxopropan-2-yl]amino}(phenoxy)phosphoryl)but-2-en-1-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-1-carboxylate
null
null
null
InChI=1S/C22H18BrClN6O2/c1-29-22(31)30(28-27-29)19-4-2-3-15(13-5-6-13)17(19)12-32-20-9-10-25-21(26-20)16-11-14(24)7-8-18(16)23/h2-4,7-11,13H,5-6,12H2,1H3
ASVXBOJSHLCALF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=NC=C2)C2=C(Br)C=CC(Cl)=C2)C(=CC=C1)C1CC1
C22H18BrClN6O2
null
null
1-[2-({[2-(2-bromo-5-chlorophenyl)pyrimidin-4-yl]oxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H26O8/c1-5-26-17(22)19(18(23)27-6-2)9-11-7-13(15(20)24-3)14(16(21)25-4)8-12(11)10-19/h13-14H,5-10H2,1-4H3/t13-,14-/m1/s1
ASVXLEDXIXZYIQ-ZCWZLOQUSA-N
CCOC(=O)C1(CC2=C(C1)C[C@H]([C@@H](C2)C(=O)OC)C(=O)OC)C(=O)OCC
C19H26O8
null
null
2,2-diethyl 5,6-dimethyl (5R,6R)-2,3,4,5,6,7-hexahydro-1H-indene-2,2,5,6-tetracarboxylate
null
null
null
InChI=1S/C25H25Cl2N5O2S/c1-14-3-2-4-15-5-6-17-23(30-34-24(17)22(14)15)18-13-35-25(28-18)16-7-9-31(10-8-16)21(33)12-32-20(27)11-19(26)29-32/h2-4,11,13,16-17,24H,5-10,12H2,1H3
ASWBCVMLZBCLRO-UHFFFAOYSA-N
CC1=C2C3ON=C(C3CCC2=CC=C1)C1=CSC(=N1)C1CCN(CC1)C(=O)CN1N=C(Cl)C=C1Cl
C25H25Cl2N5O2S
null
null
2-(3,5-dichloro-1H-pyrazol-1-yl)-1-[4-(4-{9-methyl-3aH,4H,5H,9bH-naphtho[2,1-d][1,2]oxazol-3-yl}-1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one
null
null
null
InChI=1S/C15H12ClF4N3O3/c1-7-6-8(17)13(23(25)9(7)4-5-10(24)26-3)12-11(16)14(15(18,19)20)22(2)21-12/h4-6H,1-3H3/b5-4-
ASWGSQYGGDQHEA-PLNGDYQASA-N
COC(=O)\C=C/C1=[N](=O)C(C2=NN(C)C(=C2Cl)C(F)(F)F)=C(F)C=C1C
C15H12ClF4N3O3
null
null
methyl (2Z)-3-{6-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-fluoro-3-methyl-1-oxo-1λ⁵-pyridin-2-yl}prop-2-enoate
null
null
null
InChI=1S/C24H22ClF3N4O4/c1-35-18-5-3-2-4-16(18)14-12-17(24(26,27)28)21-29-19(20(25)32(21)13-14)22(33)30-8-6-15(7-9-30)31-10-11-36-23(31)34/h2-5,12-13,15H,6-11H2,1H3
ASWKQBWGXIEWFC-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=CN2C(Cl)=C(N=C2C(=C1)C(F)(F)F)C(=O)N1CCC(CC1)N1CCOC1=O
C24H22ClF3N4O4
COC1=C(C=CC=C1)C1=CN2C(Cl)=C(N=C2C(=C1)C(F)(F)F)C(=O)N1CCC(CC1)N1CCOC1=O
3-[1-[3-chloro-6-(2-methoxyphenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
3-{1-[3-chloro-6-(2-methoxyphenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one
{"alternativeParents":["CHEMONTID:0004396","CHEMONTID:0000328","CHEMONTID:0000335","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0002529","CHEMONTID:0001030","CHEMONTID:0000196","CHEMONTID:0002311","CHEMONTID:0003888","CHEMONTID:0003890","CHEMONTID:000166...
{"us":1,"wo":1}
null
InChI=1S/C25H27BrF3N5O2S/c1-15-12-20(25(27,28)29)31-34(15)21(26)23(35)33-10-8-16(9-11-33)22-30-18(14-37-22)19-13-32(2)24(36-19)17-6-4-3-5-7-17/h3-7,12,14,16,19,21,24H,8-11,13H2,1-2H3
ASWMWGCXSKODJH-UHFFFAOYSA-N
CN1CC(OC1C1=CC=CC=C1)C1=CSC(=N1)C1CCN(CC1)C(=O)C(Br)N1N=C(C=C1C)C(F)(F)F
C25H27BrF3N5O2S
null
null
2-bromo-1-{4-[4-(3-methyl-2-phenyl-1,3-oxazolidin-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
null
null
null
InChI=1S/C79H103N17O23S/c1-41(2)66(78(118)119)96-77(117)61(39-65(105)106)95-71(111)54(30-32-120-4)86-63(102)40-85-68(108)55(34-44-12-20-48(97)21-13-44)89-72(112)57(35-45-14-22-49(98)23-15-45)90-74(114)59(37-47-18-26-51(100)27-19-47)92-75(115)58(36-46-16-24-50(99)25-17-46)91-73(113)56(33-43-9-6-5-7-10-43)93-76(116)60(38...
ASWPJLNSFVFEJE-NZXMYNKTSA-N
[H]N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C79H103N17O23S
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxy...
null
null
null
InChI=1S/C19H12F3N3O2/c1-10-16(11-6-7-14-15(8-11)27-9-23-14)17(18(26)25-24-10)12-4-2-3-5-13(12)19(20,21)22/h2-9H,1H3,(H,25,26)
ASWVAAVFTZLKPU-UHFFFAOYSA-N
CC1=NNC(=O)C(C2=C(C=CC=C2)C(F)(F)F)=C1C1=CC=C2N=COC2=C1
C19H12F3N3O2
null
null
5-(1,3-benzoxazol-6-yl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C11H10N2O4/c1-16-9-3-6-7(4-10(9)17-2)13-8(5-12-6)11(14)15/h3-5H,1-2H3,(H,14,15)
ASWYNUWLXLOFED-UHFFFAOYSA-N
COC1=CC2=C(C=C1OC)N=C(C=N2)C(O)=O
C11H10N2O4
COC1=C(C=C2C(=C1)N=CC(=N2)C(=O)O)OC
6,7-dimethoxyquinoxaline-2-carboxylic acid
6,7-dimethoxyquinoxaline-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0002413","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000486","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"us":3}
null
InChI=1S/C23H26N4O3S/c28-22(26-23-25-21(17-31-23)19-5-7-24-8-6-19)16-18-3-1-4-20(15-18)30-12-2-9-27-10-13-29-14-11-27/h1,3-8,15,17H,2,9-14,16H2,(H,25,26,28)
ASXCGNIXISBSFP-UHFFFAOYSA-N
C1COCCN1CCCOC2=CC=CC(=C2)CC(=O)NC3=NC(=CS3)C4=CC=NC=C4
C23H26N4O3S
C1COCCN1CCCOC2=CC=CC(=C2)CC(=O)NC3=NC(=CS3)C4=CC=NC=C4
2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
2-{3-[3-(morpholin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
null
null
null
InChI=1S/C16H26ClN3.C14H11BrO3/c1-5-13-14(17)15(19-10-18-13)20-12-8-6-11(7-9-12)16(2,3)4;15-10-11-6-4-5-9-13(11)18-14(16)17-12-7-2-1-3-8-12/h10-12H,5-9H2,1-4H3,(H,18,19,20);1-9H,10H2/t11-,12+;
ASXFSIXEZHKHSO-IWKKHLOMSA-N
BrCC1=C(OC(=O)OC2=CC=CC=C2)C=CC=C1.CCC1=C(Cl)C(N[C@H]2CC[C@H](CC2)C(C)(C)C)=NC=N1
C30H37BrClN3O3
null
null
2-(bromomethyl)phenyl phenyl carbonate; 5-chloro-6-ethyl-N-[(1s,4s)-4-tert-butylcyclohexyl]pyrimidin-4-amine
null
null
null
InChI=1S/C16H12ClF3N2OS/c1-9-7-8-13(24-9)14-15(17)21-10(2)22(14)11-5-3-4-6-12(11)23-16(18,19)20/h3-8H,1-2H3
ASXIZHRMNWUEGS-UHFFFAOYSA-N
CC1=CC=C(S1)C1=C(Cl)N=C(C)N1C1=C(OC(F)(F)F)C=CC=C1
C16H12ClF3N2OS
null
null
4-chloro-2-methyl-5-(5-methylthiophen-2-yl)-1-[2-(trifluoromethoxy)phenyl]-1H-imidazole
null
null
null
InChI=1S/C16H13ClF3N3OS/c17-13-4-1-5-14(12(13)3-2-7-24-8-6-21)25-15-22-9-11(10-23-15)16(18,19)20/h1,4-5,9-10H,2-3,7-8H2
ASXSFLRLQVTEFR-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(SC2=C(CCCOCC#N)C(Cl)=CC=C2)N=C1
C16H13ClF3N3OS
null
null
2-[3-(2-chloro-6-{[5-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)propoxy]acetonitrile
null
null
null
InChI=1S/C22H24F3N5O6S/c1-6-30-12(2)9-15(28-30)21(32)36-20-18(13(3)27-29(20)4)19(31)14-7-8-17(37(5,33)34)26-16(14)10-35-11-22(23,24)25/h7-9H,6,10-11H2,1-5H3
ASYFOQJZIADPOP-UHFFFAOYSA-N
CCN1N=C(C=C1C)C(=O)OC1=C(C(=O)C2=C(COCC(F)(F)F)N=C(C=C2)[S](C)(=O)=O)C(C)=NN1C
C22H24F3N5O6S
null
null
4-{6-methanesulfonyl-2-[(2,2,2-trifluoroethoxy)methyl]pyridine-3-carbonyl}-1,3-dimethyl-1H-pyrazol-5-yl 1-ethyl-5-methyl-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C51H30N4O/c52-31-32-12-10-17-35(28-32)36-24-26-42-40(29-36)41-30-37(25-27-43(41)51(42)44-20-6-8-22-46(44)56-47-23-9-7-21-45(47)51)49-53-48(34-14-2-1-3-15-34)54-50(55-49)39-19-11-16-33-13-4-5-18-38(33)39/h1-30H
ASYFTNGDZYGLHX-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=CC=CC=C43)C5=CC6=C(C=C5)C7(C8=C6C=C(C=C8)C9=CC=CC(=C9)C#N)C1=CC=CC=C1OC1=CC=CC=C71
C51H30N4O
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=CC=CC=C43)C5=CC6=C(C=C5)C7(C8=C6C=C(C=C8)C9=CC=CC(=C9)C#N)C1=CC=CC=C1OC1=CC=CC=C71
3-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
3-{6-[4-(naphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthen]-3-yl}benzonitrile
null
null
null
InChI=1S/C85H143N27O22/c1-14-44(11)66(111-78(129)57(36-41(5)6)107-74(125)55(28-31-62(115)116)103-77(128)59(38-63(117)118)105-69(120)49(86)22-18-32-95-83(89)90)80(131)104-52(25-20-34-97-85(93)94)71(122)101-54(27-30-61(88)114)73(124)106-56(35-40(3)4)75(126)108-58(37-47-39-98-50-23-17-16-21-48(47)50)76(127)102-53(26-29-60...
ASYGATHJZHCZBC-MZBWQJOISA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(...
C85H143N27O22
null
null
(4S)-4-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-carboxypropanamido]-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}eth...
null
null
null
InChI=1S/C21H18O3/c1-14-12-17(22)19-18(13-14)24-21(20(19)23,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
ASYIUGBERGAUSO-UHFFFAOYSA-N
CC1CC2=C(C(=O)C1)C(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4
C21H18O3
CC1CC2=C(C(=O)C1)C(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4
6-methyl-2,2-diphenyl-6,7-dihydro-5H-1-benzofuran-3,4-dione
6-methyl-2,2-diphenyl-2,3,4,5,6,7-hexahydro-1-benzofuran-3,4-dione
{"alternativeParents":["CHEMONTID:0000301","CHEMONTID:0004325","CHEMONTID:0001982","CHEMONTID:0003891","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass...
null
null
InChI=1S/C50H76N12O16S/c1-24(2)38(60-41(69)31(51)23-63)47(75)56-33(17-19-79-6)43(71)62-40(26(5)64)48(76)59-34(20-27-9-13-29(65)14-10-27)44(72)58-36(22-37(67)68)45(73)55-32(8-7-18-54-50(52)53)42(70)57-35(21-28-11-15-30(66)16-12-28)46(74)61-39(25(3)4)49(77)78/h9-16,24-26,31-36,38-40,63-66H,7-8,17-23,51H2,1-6H3,(H,55,73)(...
ASYKIDDJWFFCJT-VKFGDFDMSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(O)=O
C50H76N12O16S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C24H26BrN2O4P/c1-4-30-32(28,31-5-2)24-22-7-6-16-26(22)17-23(18-8-14-21(29-3)15-9-18)27(24)20-12-10-19(25)11-13-20/h6-17,24H,4-5H2,1-3H3
ASYOLGXQSMUAAS-UHFFFAOYSA-N
CCO[P](=O)(OCC)C1N(C2=CC=C(Br)C=C2)C(=CN2C=CC=C12)C1=CC=C(OC)C=C1
C24H26BrN2O4P
null
null
diethyl [2-(4-bromophenyl)-3-(4-methoxyphenyl)-1H,2H-pyrrolo[1,2-a]pyrazin-1-yl]phosphonate
null
null
null
InChI=1S/C22H20ClIN4O2S2/c1-12-20(24)13(2)32-21(12)14-8-9-18(16(23)10-14)30-11-15-17(6-5-7-19(15)31-4)28-22(29)27(3)25-26-28/h5-10H,11H2,1-4H3
ASYOZCZXQAOVDO-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=C(C)C(I)=C(C)S1
C22H20ClIN4O2S2
null
null
1-(2-{[2-chloro-4-(4-iodo-3,5-dimethylthiophen-2-yl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H16O2S/c1-12-8-11(9-13-2)14-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
ASYPVGLUXFAEIY-UHFFFAOYSA-N
COCC(COC)SC1=CC=CC=C1
C11H16O2S
null
null
[(1,3-dimethoxypropan-2-yl)sulfanyl]benzene
null
null
null
InChI=1S/C26H29N7O/c1-26(34)11-10-21-22(26)4-3-5-23(21)33-24-18(17-28-33)16-27-25(30-24)29-19-6-8-20(9-7-19)32-14-12-31(2)13-15-32/h3-9,16-17,34H,10-15H2,1-2H3,(H,27,29,30)
ASYVZZPDKCGKBZ-UHFFFAOYSA-N
CC1(CCC2=C1C=CC=C2N3C4=NC(=NC=C4C=N3)NC5=CC=C(C=C5)N6CCN(CC6)C)O
C26H29N7O
CC1(CCC2=C1C=CC=C2N3C4=NC(=NC=C4C=N3)NC5=CC=C(C=C5)N6CCN(CC6)C)O
1-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroinden-1-ol
1-methyl-4-(6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2,3-dihydro-1H-inden-1-ol
null
null
null
InChI=1S/C13H7Br2N7O/c1-22-6-20-21-12(22)10-11(9(15)8(14)5-17-10)23-13-18-3-7(2-16)4-19-13/h3-6H,1H3
ASYYGQIWFNNORI-UHFFFAOYSA-N
CN1C=NN=C1C1=C(OC2=NC=C(C=N2)C#N)C(Br)=C(Br)C=N1
C13H7Br2N7O
null
null
2-{[4,5-dibromo-2-(4-methyl-4H-1,2,4-triazol-3-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C20H19Cl2N5O2/c21-15-2-1-13-14-11-27(4-3-16(14)25-18(13)17(15)22)20(28)19-23-9-12(10-24-19)26-5-7-29-8-6-26/h1-2,9-10,25H,3-8,11H2
ASZAAXGDGGJQNC-UHFFFAOYSA-N
C1CN(CC2=C1NC3=C2C=CC(=C3Cl)Cl)C(=O)C4=NC=C(C=N4)N5CCOCC5
C20H19Cl2N5O2
C1CN(CC2=C1NC3=C2C=CC(=C3Cl)Cl)C(=O)C4=NC=C(C=N4)N5CCOCC5
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-morpholin-4-ylpyrimidin-2-yl)methanone
4-(2-{6,7-dichloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrimidin-5-yl)morpholine
null
null
null
InChI=1S/C23H23NO3S/c1-4-17-20(25)24-19(23(2,3)28-21(17)24)22(26)27-18(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h4-14,18-19,21H,1-3H3/b17-4+/t19-,21+/m0/s1
ASZADMONWZEKLH-OZSFWKPISA-N
[H][C@]12SC(C)(C)[C@@H](N1C(=O)\C2=C/C)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1
C23H23NO3S
null
null
diphenylmethyl (2S,5R,6E)-6-ethylidene-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
null
null
null
InChI=1S/C14H22NO4P/c1-4-13(16)15-14(12-10-8-7-9-11-12)20(17,18-5-2)19-6-3/h7-11,14H,4-6H2,1-3H3,(H,15,16)
ASZBXQSURPSGHD-UHFFFAOYSA-N
CCO[P](=O)(OCC)C(NC(=O)CC)C1=CC=CC=C1
C14H22NO4P
null
null
diethyl [phenyl(propanamido)methyl]phosphonate
null
null
null
InChI=1S/C14H15NO2/c16-9-8-15-14(17)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,16H,8-10H2,(H,15,17)
ASZCKHYEIJFTOB-UHFFFAOYSA-N
OCCNC(=O)CC1=CC=CC2=C1C=CC=C2
C14H15NO2
C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCO
N-(2-hydroxyethyl)-2-naphthalen-1-ylacetamide
N-(2-hydroxyethyl)-2-(naphthalen-1-yl)acetamide
{"alternativeParents":["CHEMONTID:0001145","CHEMONTID:0001663","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Naphthalene","...
{"ca":1,"ep":2,"jp":3,"us":3}
null
InChI=1S/C22H20F3N3O3S/c1-30-16-6-2-14(3-7-16)12-19(29)28-11-10-18(13-28)32-17-8-4-15(5-9-17)20-26-21(31-27-20)22(23,24)25/h2-9,18H,10-13H2,1H3/t18-/m1/s1
ASZGCARELOSAOK-GOSISDBHSA-N
COC1=CC=C(C=C1)CC(=O)N2CC[C@H](C2)SC3=CC=C(C=C3)C4=NOC(=N4)C(F)(F)F
C22H20F3N3O3S
COC1=CC=C(C=C1)CC(=O)N2CCC(C2)SC3=CC=C(C=C3)C4=NOC(=N4)C(F)(F)F
2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]ethanone
2-(4-methoxyphenyl)-1-[(3R)-3-({4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}sulfanyl)pyrrolidin-1-yl]ethan-1-one
null
null
null
InChI=1S/C27H25N7O5S/c1-38-19-8-6-16(11-20(19)39-2)29-22-21-26(40-13-28-21)33-27(31-22)34-9-3-4-14(12-34)23(35)30-15-5-7-17-18(10-15)25(37)32-24(17)36/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,30,35)(H,29,31,33)(H,32,36,37)
ASZGIORWPLIQDY-UHFFFAOYSA-N
COC1=C(C=C(C=C1)NC2=C3C(=NC(=N2)N4CCCC(C4)C(=O)NC5=CC6=C(C=C5)C(=O)NC6=O)SC=N3)OC
C27H25N7O5S
COC1=C(C=C(C=C1)NC2=C3C(=NC(=N2)N4CCCC(C4)C(=O)NC5=CC6=C(C=C5)C(=O)NC6=O)SC=N3)OC
1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide
1-{7-[(3,4-dimethoxyphenyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl}-N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)piperidine-3-carboxamide
{"intermediateNodes":["CHEMONTID:0001820"],"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0000127","CHEMONTID:0004401","CHEMONTID:0002312","CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004...
{"jp":2,"ep":1,"ca":1,"us":2}
null
InChI=1S/C23H23NO2S2/c1-26-19-3-2-14(10-20-21(25)24-22(27)28-20)9-18(19)4-5-23-11-15-6-16(12-23)8-17(7-15)13-23/h2-3,9-10,15-17H,6-8,11-13H2,1H3,(H,24,25,27)/b20-10-
ASZGUVKQRJMULK-JMIUGGIZSA-N
COC1=C(C=C(C=C1)/C=C\2/C(=O)NC(=S)S2)C#CC34CC5CC(C3)CC(C5)C4
C23H23NO2S2
COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)C#CC34CC5CC(C3)CC(C5)C4
(5Z)-5-[[3-[2-(1-adamantyl)ethynyl]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-({3-[2-(adamantan-1-yl)ethynyl]-4-methoxyphenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
null
{"us":1}
null
InChI=1S/C11H16NO2S.C6H16P2.Rh/c1-12(2)9-6-10-15(13,14)11-7-4-3-5-8-11;1-7(2)5-6-8(3)4;/h3-5,7-8,10H,6,9H2,1-2H3;5-6H2,1-4H3;/q-1;;+1
ASZNADPOHCZZRZ-UHFFFAOYSA-N
C[N]1(C)CC[CH-]([Rh+]11[P](C)(C)CC[P]1(C)C)[S](=O)(=O)C1=CC=CC=C1
C17H32NO2P2RhS
null
null
null
null
null
null
InChI=1S/C24H21F6N5O5/c1-5-38-17-8-6-7-16(35-22(36)34(3)32-33-35)14(17)11-39-18-9-12(2)13(10-15(18)23(25,26)27)19-20(24(28,29)30)40-21(31-19)37-4/h6-10H,5,11H2,1-4H3
ASZRYYUOUYTKKV-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(OC(OC)=N2)C(F)(F)F)C(C)=C1)C(F)(F)F
C24H21F6N5O5
null
null
1-[3-ethoxy-2-({4-[2-methoxy-5-(trifluoromethyl)-1,3-oxazol-4-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H9F4NO3/c11-3-4-18-5-8-6(10(12,13)14)1-2-7(15-8)9(16)17/h1-2H,3-5H2,(H,16,17)
ASZYTNCRCHKNCQ-UHFFFAOYSA-N
OC(=O)C1=NC(COCCF)=C(C=C1)C(F)(F)F
C10H9F4NO3
null
null
6-[(2-fluoroethoxy)methyl]-5-(trifluoromethyl)pyridine-2-carboxylic acid
null
null
null
InChI=1S/C19H26N2O4.C2HF3O2/c22-19(23)6-5-17-13-18(21-25-17)15-1-3-16(4-2-15)24-12-9-14-7-10-20-11-8-14;3-2(4,5)1(6)7/h1-4,14,17,20H,5-13H2,(H,22,23);(H,6,7)
ATAFGYQRAHVAJK-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC(=O)CCC1CC(=NO1)C1=CC=C(OCCC2CCNCC2)C=C1
C21H27F3N2O6
OC(=O)C(F)(F)F.OC(=O)CCC1CC(=NO1)C1=CC=C(OCCC2CCNCC2)C=C1
null
3-(3-{4-[2-(piperidin-4-yl)ethoxy]phenyl}-4,5-dihydro-1,2-oxazol-5-yl)propanoic acid; trifluoroacetic acid
null
null
null
InChI=1S/C26H30ClF4NS2/c1-4-5-6-8-21(17-18(2)3)34-24(15-16-33-23-10-7-9-22(27)25(23)28)32-20-13-11-19(12-14-20)26(29,30)31/h7,9-16,18,21H,4-6,8,17H2,1-3H3/b16-15+,32-24?
ATAGLQYWSKQGRU-JKULVVEXSA-N
CCCCCC(CC(C)C)SC(\C=C\SC1=C(F)C(Cl)=CC=C1)=NC1=CC=C(C=C1)C(F)(F)F
C26H30ClF4NS2
null
null
(2E)-3-[(3-chloro-2-fluorophenyl)sulfanyl]-1-[(2-methylnonan-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C17H18ClN3O2S2/c1-17(2,16(22)19-6-11-4-5-24-8-11)21-7-14(23-3)15(20-21)12-9-25-10-13(12)18/h4-5,7-10H,6H2,1-3H3,(H,19,22)
ATAIGKUBSYKXAJ-UHFFFAOYSA-N
COC1=CN(N=C1C1=CSC=C1Cl)C(C)(C)C(=O)NCC1=CSC=C1
C17H18ClN3O2S2
null
null
2-[3-(4-chlorothiophen-3-yl)-4-methoxy-1H-pyrazol-1-yl]-2-methyl-N-[(thiophen-3-yl)methyl]propanamide
null
null
null
InChI=1S/C113H163N29O32S4/c1-10-58(6)92(139-102(164)72(42-62-26-30-65(145)31-27-62)126-85(149)50-123-109(171)91(57(4)5)138-98(160)69(23-16-37-118-113(116)117)129-99(161)73(41-61-19-12-11-13-20-61)131-97(159)70(34-35-88(152)153)130-104(166)77(52-143)127-86(150)49-122-106(168)81-24-18-39-142(81)112(174)80(55-177)137-108(...
ATAJMGALJMJBDZ-KJYLAGKOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)...
C113H163N29O32S4
null
null
(4S)-4-[(2S)-2-(2-{[(2S)-1-[(2R)-2-[(2S)-2-amino-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxypropanamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-[({[(1S)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-({2-[(2S)-2-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-({[(carbamoylme...
null
null
null
InChI=1S/C17H14N4S/c18-10-14-12-8-4-5-9-13(12)17(22)21-16(14)19-15(20-21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,19,20)
ATALLWIVQNZOCS-UHFFFAOYSA-N
S=C1N2N=C(NC2=C(C#N)C2=C1CCCC2)C1=CC=CC=C1
C17H14N4S
null
null
2-phenyl-5-sulfanylidene-1H,5H,6H,7H,8H,9H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile
null
null
null
InChI=1S/C22H14Cl2F2N6O2S/c1-3-10-8-12-17(35-22(24)29-12)15(21(34)27-4-2)16(10)30-20(33)14-9-13(18(25)26)31-32(14)19-11(23)6-5-7-28-19/h1,5-9,18H,4H2,2H3,(H,27,34)(H,30,33)
ATAPQIIYASIZSB-UHFFFAOYSA-N
CCNC(=O)C1=C2SC(Cl)=NC2=CC(C#C)=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)F
C22H14Cl2F2N6O2S
null
null
2-chloro-6-[1-(3-chloropyridin-2-yl)-3-(difluoromethyl)-1H-pyrazole-5-amido]-N-ethyl-5-ethynyl-1,3-benzothiazole-7-carboxamide
null
null
null
InChI=1S/C15H11F6N5OS/c1-2-6-26-13(27-11-7-10(25-28-11)15(19,20)21)23-12(24-26)8-4-3-5-9(22-8)14(16,17)18/h3-5,7H,2,6H2,1H3
ATBJEVUCBVKBPT-UHFFFAOYSA-N
CCCN1N=C(N=C1OC1=CC(=NS1)C(F)(F)F)C1=CC=CC(=N1)C(F)(F)F
C15H11F6N5OS
null
null
2-(1-propyl-5-{[3-(trifluoromethyl)-1,2-thiazol-5-yl]oxy}-1H-1,2,4-triazol-3-yl)-6-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C25H31F3N2O6S/c1-3-35-23(31)24(12-14-30(15-13-24)16-17-34-2)37(32,33)22-10-6-20(7-11-22)29-18-19-4-8-21(9-5-19)36-25(26,27)28/h4-11,29H,3,12-18H2,1-2H3
ATBLGIJJDDSBTJ-UHFFFAOYSA-N
CCOC(=O)C1(CCN(CCOC)CC1)[S](=O)(=O)C1=CC=C(NCC2=CC=C(OC(F)(F)F)C=C2)C=C1
C25H31F3N2O6S
null
null
ethyl 1-(2-methoxyethyl)-4-[4-({[4-(trifluoromethoxy)phenyl]methyl}amino)benzenesulfonyl]piperidine-4-carboxylate
null
null
null
InChI=1S/C13H23NO5/c1-5-19-13(16)11(10-14(2)3)12(15)6-7-18-9-8-17-4/h10H,5-9H2,1-4H3
ATBQSHKHJUUBOJ-UHFFFAOYSA-N
CCOC(=O)C(=CN(C)C)C(=O)CCOCCOC
C13H23NO5
null
null
ethyl 2-[(dimethylamino)methylidene]-5-(2-methoxyethoxy)-3-oxopentanoate
null
null
null
InChI=1S/C45H72N14O13/c1-22(2)15-29(54-43(70)35(25(6)62)59-37(64)28(46)13-10-14-50-45(47)48)39(66)53-30(16-26-11-8-7-9-12-26)38(65)52-24(5)36(63)56-32(19-60)40(67)57-33(20-61)41(68)58-34(23(3)4)42(69)55-31(44(71)72)17-27-18-49-21-51-27/h7-9,11-12,18,21-25,28-35,60-62H,10,13-17,19-20,46H2,1-6H3,(H,49,51)(H,52,65)(H,53,6...
ATBRQEADWOKTCS-ADRXVDIVSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C45H72N14O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoic acid
null
null
null
InChI=1S/C17H21N3O2S2.ClH/c1-23-17-6-4-15(5-7-17)14-18-16-8-12-20(13-9-16)24(21,22)19-10-2-3-11-19;/h4-9,12-13H,2-3,10-11,14H2,1H3;1H
ATBUNBVFORFXRF-UHFFFAOYSA-N
Cl.CSC1=CC=C(CN=C2C=CN(C=C2)[S](=O)(=O)N2CCCC2)C=C1
C17H22ClN3O2S2
null
null
1-[4-(methylsulfanyl)phenyl]-N-[1-(pyrrolidine-1-sulfonyl)-1,4-dihydropyridin-4-ylidene]methanamine hydrochloride
null
null
null
InChI=1S/C20H25F2N5O/c1-12-11-23-20(26-18(12)27(2)3)25-15-7-5-14(6-8-15)24-19(28)16-10-13(21)4-9-17(16)22/h4,9-11,14-15H,5-8H2,1-3H3,(H,24,28)(H,23,25,26)/t14-,15+
ATBZGHADOGICPY-GASCZTMLSA-N
CN(C)C1=NC(N[C@@H]2CC[C@@H](CC2)NC(=O)C2=C(F)C=CC(F)=C2)=NC=C1C
C20H25F2N5O
null
null
2,5-difluoro-N-[(1s,4s)-4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}cyclohexyl]benzamide
null
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C45H42N8O4/c1-25-31(32-6-4-8-37(26(32)2)49-44-42-28(11-14-47-44)17-27(21-48-42)22-52-15-13-30(54)24-52)5-3-7-33(25)45-50-38-18-35-34(36(20-46)43(38)56-45)9-10-39(35)53-16-12-29(23-53)40-19-41(55)51-57-40/h3-8,11,14,17-19,21,29-30,39,54H,9-10,12-13,15-16,22-24H2,1-2H3,(H,47,49)(H,51,55)/t29-,30-,39-/m1/s1
ATCGMHXJZHQTMW-DCWNVBBBSA-N
CC1=C(C=CC=C1NC1=NC=CC2=C1N=CC(CN1CC[C@@H](O)C1)=C2)C1=CC=CC(C2=NC3=C(O2)C(C#N)=C2CC[C@@H](N4CC[C@H](C4)C4=CC(=O)NO4)C2=C3)=C1C
C45H42N8O4
null
null
(5R)-2-{3'-[(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1,7-naphthyridin-8-yl)amino]-2,2'-dimethyl-[1,1'-biphenyl]-3-yl}-5-[(3R)-3-(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5H,6H,7H-indeno[5,6-d][1,3]oxazole-8-carbonitrile
null
null
null
InChI=1S/C40H39BO5/c1-42-39(33-21-10-4-11-22-33,34-23-12-5-13-24-34)37-38(46-41(45-37)29-18-30-44-31-32-19-8-3-9-20-32)40(43-2,35-25-14-6-15-26-35)36-27-16-7-17-28-36/h3-29,37-38H,30-31H2,1-2H3/b29-18+/t37-,38-/m1/s1
ATCHAELUKGYXEO-DSVUCYEBSA-N
B1(O[C@H]([C@@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C(C4=CC=CC=C4)(C5=CC=CC=C5)OC)/C=C/COCC6=CC=CC=C6
C40H39BO5
B1(OC(C(O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C(C4=CC=CC=C4)(C5=CC=CC=C5)OC)C=CCOCC6=CC=CC=C6
(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(E)-3-phenylmethoxyprop-1-enyl]-1,3,2-dioxaborolane
(4R,5R)-2-[(1E)-3-(benzyloxy)prop-1-en-1-yl]-4,5-bis(methoxydiphenylmethyl)-1,3,2-dioxaborolane
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0002225","CHEMONTID:0001369","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0001167","CHEMONTID:0001370","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C23H25FN6O3/c1-5-32-21-10-9-16(24)13-20(21)29-12-11-22(25-29)33-14-18-17(15(2)3)7-6-8-19(18)30-23(31)28(4)26-27-30/h6-13,15H,5,14H2,1-4H3
ATCIMKMRVHXASD-UHFFFAOYSA-N
CCOC1=C(C=C(F)C=C1)N1C=CC(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)=N1
C23H25FN6O3
null
null
1-[2-({[1-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H18N2O2S/c1-15(2,3)13(18)19-10-8-17-12-7-5-4-6-11(12)16-14(17)20-9-10/h4-7,10H,8-9H2,1-3H3
ATCJAIHNKQXKFT-UHFFFAOYSA-N
CC(C)(C)C(=O)OC1CSC2=NC3=CC=CC=C3N2C1
C15H18N2O2S
null
null
10-thia-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8-tetraen-12-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C29H27F3N2O3S/c1-20-23(18-28(35)33(2)19-21-7-5-4-6-8-21)17-27(22-9-15-26(16-10-22)38(3,36)37)34(20)25-13-11-24(12-14-25)29(30,31)32/h4-17H,18-19H2,1-3H3
ATCLXNNJOZXJQX-UHFFFAOYSA-N
CN(CC1=CC=CC=C1)C(=O)CC1=C(C)N(C(=C1)C1=CC=C(C=C1)[S](C)(=O)=O)C1=CC=C(C=C1)C(F)(F)F
C29H27F3N2O3S
CC1=C(C=C(N1C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(=O)C)CC(=O)N(C)CC4=CC=CC=C4
N-benzyl-N-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetamide
N-benzyl-2-[5-(4-methanesulfonylphenyl)-2-methyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-N-methylacetamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004233","CHEMONTID:0001664","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002695","intermediateNodes":[...
{"us":2}
null
InChI=1S/C20H23N3OS/c1-23(16-10-6-3-7-11-16)13-19(24)17(12-21)20-22-18(14-25-20)15-8-4-2-5-9-15/h2,4-5,8-9,14,16,22H,3,6-7,10-11,13H2,1H3/b20-17+
ATCMUOUGFRVGLS-LVZFUZTISA-N
CN(CC(=O)C(\C#N)=C1/NC(=CS1)C1=CC=CC=C1)C1CCCCC1
C20H23N3OS
CN(CC(=O)C(C#N)=C1NC(=CS1)C1=CC=CC=C1)C1CCCCC1
(2E)-4-[cyclohexyl(methyl)amino]-3-oxo-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)butanenitrile
4-[cyclohexyl(methyl)amino]-3-oxo-2-[(2E)-4-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene]butanenitrile
{"alternativeParents":["CHEMONTID:0004020","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0000229","CHEMONTID:0000095","CHEMONTID:0000275","CHEMONTID:0000122","CHEMONTID:0001363","CHEMONTID:0002239","CHEMONTID:0002352","CHEMONTID:0001168","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000470","CHEMONTID:000415...
null
null
InChI=1S/C28H32F3N5O4S/c1-15-9-19(28(29,30)31)33-36(15)14-20(41)35-8-7-16(13-35)17-10-18(12-32-11-17)34(6)24(39)21-22(37)26(2,3)25(40)27(4,5)23(21)38/h9-12,16,21H,7-8,13-14H2,1-6H3
ATCMXXVQRLYWQM-UHFFFAOYSA-N
CN(C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O)C1=CC(=CN=C1)C1CCN(C1)C(=S)CN1N=C(C=C1C)C(F)(F)F
C28H32F3N5O4S
null
null
N,3,3,5,5-pentamethyl-N-[5-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}pyrrolidin-3-yl)pyridin-3-yl]-2,4,6-trioxocyclohexane-1-carboxamide
null
null
null
InChI=1S/C19H20N2O4S.C12H16O4S/c1-11-10-12(2)16(15-9-7-6-8-14(11)15)17-18(25-26(5,23)24)13(3)20-21(4)19(17)22;1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h6-10H,1-5H3;5-7H,4,8H2,1-3H3
ATCPNMGYIBKFDB-UHFFFAOYSA-N
CC[S](=O)(=O)OC1=CC=C2OCC(C)(C)C2=C1.CN1N=C(C)C(O[S](C)(=O)=O)=C(C1=O)C1=C(C)C=C(C)C2=C1C=CC=C2
C31H36N2O8S2
null
null
3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl ethane-1-sulfonate; 5-(2,4-dimethylnaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null