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chemical-structure

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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/C17H16ClFN4O2/c1-9(2)20-17(24)23-7-6-14(21-23)15-10(3)25-22-16(15)11-4-5-13(19)12(18)8-11/h4-9H,1-3H3,(H,20,24)
AWCJATIGRZOBIE-UHFFFAOYSA-N
CC(C)NC(=O)N1C=CC(=N1)C1=C(C)ON=C1C1=CC(Cl)=C(F)C=C1
C17H16ClFN4O2
CC1=C(C(=NO1)C2=CC(=C(C=C2)F)Cl)C3=NN(C=C3)C(=O)NC(C)C
3-[3-(3-chloro-4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-propan-2-ylpyrazole-1-carboxamide
3-[3-(3-chloro-4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-(propan-2-yl)-1H-pyrazole-1-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0000087","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:000...
{"ca":1}
null
InChI=1S/C16H22N2O4/c1-11(12-5-4-6-12)18-22-14-7-8-15(20-2)13(9-14)10-17-16(19)21-3/h7-9,12H,4-6,10H2,1-3H3,(H,17,19)
AWCPSUZLVOZNBR-UHFFFAOYSA-N
COC(=O)NCC1=C(OC)C=CC(ON=C(C)C2CCC2)=C1
C16H22N2O4
null
null
methyl N-[(5-{[(1-cyclobutylethylidene)amino]oxy}-2-methoxyphenyl)methyl]carbamate
null
null
null
InChI=1S/C18H18ClF3N4O/c1-25(2)26(16(11-3-4-11)15-6-5-12(19)9-24-15)17(27)13-10-23-8-7-14(13)18(20,21)22/h5-11,16H,3-4H2,1-2H3
AWCQGLMMFDCJME-UHFFFAOYSA-N
CN(C)N(C(C1CC1)C1=CC=C(Cl)C=N1)C(=O)C1=CN=CC=C1C(F)(F)F
C18H18ClF3N4O
null
null
N-[(5-chloropyridin-2-yl)(cyclopropyl)methyl]-N',N'-dimethyl-4-(trifluoromethyl)pyridine-3-carbohydrazide
null
null
null
InChI=1S/C23H25BrN6O2/c1-6-19-16(4)12-25-29(19)21-10-15(3)22(11-14(21)2)32-13-17-18(24)8-7-9-20(17)30-23(31)28(5)26-27-30/h7-12H,6,13H2,1-5H3
AWCUPSGSOLLRCU-UHFFFAOYSA-N
CCC1=C(C)C=NN1C1=CC(C)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1C
C23H25BrN6O2
null
null
1-(3-bromo-2-{[4-(5-ethyl-4-methyl-1H-pyrazol-1-yl)-2,5-dimethylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H25BrF4N6O2/c1-14(2)24-22(27)23(32-36(24)13-26(29,30)31)16-9-10-21(17(11-16)15-7-8-15)39-12-18-19(28)5-4-6-20(18)37-25(38)35(3)33-34-37/h4-6,9-11,14-15H,7-8,12-13H2,1-3H3
AWCVMHXUENUMNN-UHFFFAOYSA-N
CC(C)C1=C(Br)C(=NN1CC(F)(F)F)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C26H25BrF4N6O2
null
null
1-[2-({4-[4-bromo-5-(propan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]-2-cyclopropylphenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H20F6N6O3S/c1-11-12(2)34(21(30-11)38-20(25)26)17-8-14(23(27,28)29)18(9-15(17)24)37-10-13-16(6-5-7-19(13)39-4)35-22(36)33(3)31-32-35/h5-9,20H,10H2,1-4H3
AWCXTNIDMYAKFG-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(N2C(C)=C(C)N=C2OC(F)F)C(F)=C1)C(F)(F)F
C23H20F6N6O3S
null
null
1-[2-({4-[2-(difluoromethoxy)-4,5-dimethyl-1H-imidazol-1-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H28Cl3N7O3/c1-29(9-3-2-4-10-29)28(42)38-15-17-12-19(31)24(22(23(17)37-38)27(41)34-14-16-7-8-16)35-26(40)20-13-21(32)36-39(20)25-18(30)6-5-11-33-25/h5-6,11-13,15-16H,2-4,7-10,14H2,1H3,(H,34,41)(H,35,40)
AWCXZKQMNFMSRJ-UHFFFAOYSA-N
CC1(CCCCC1)C(=O)N1C=C2C=C(Cl)C(NC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=CC=N3)=C(C(=O)NCC3CC3)C2=N1
C29H28Cl3N7O3
null
null
5-chloro-6-[3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-N-(cyclopropylmethyl)-2-(1-methylcyclohexanecarbonyl)-2H-indazole-7-carboxamide
null
null
null
InChI=1S/C45H28N2OS/c1-3-9-29(10-4-1)30-17-20-34(21-18-30)47(36-23-24-43-40(27-36)37-13-7-8-14-42(37)48-43)35-22-19-31-15-16-33-25-44-41(28-39(33)38(31)26-35)46-45(49-44)32-11-5-2-6-12-32/h1-28H/i1D,3D,4D,9D,10D
AWCYBJOAGZOEDY-MBRJKSRSSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC=C(C=C1)N(C1=CC2=C3C=C4N=C(SC4=CC3=CC=C2C=C1)C1=CC=CC=C1)C1=CC=C2OC3=CC=CC=C3C2=C1
C45H28N2OS
null
null
N-[(2',3',4',5',6'-²H₅)-[1,1'-biphenyl]-4-yl]-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9-phenylphenanthro[3,2-d][1,3]thiazol-2-amine
null
null
null
InChI=1S/C20H16ClF3N2O3/c1-10(2)19(28)29-16-15(18(27)26(3)25-17(16)20(22,23)24)12-8-4-6-11-7-5-9-13(21)14(11)12/h4-10H,1-3H3
AWDADUMDKDRQIP-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1C(F)(F)F)C1=CC=CC2=C1C(Cl)=CC=C2
C20H16ClF3N2O3
null
null
5-(8-chloronaphthalen-1-yl)-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C13H17IN2OS/c1-3-5-7-16-11(6-4-2)15-12-9(13(16)17)8-10(14)18-12/h8H,3-7H2,1-2H3
AWDBHOPYPAXXAA-UHFFFAOYSA-N
CCCCN1C(CCC)=NC2=C(C=C(I)S2)C1=O
C13H17IN2OS
null
null
3-butyl-6-iodo-2-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C21H17Cl2F3O4/c1-10-8-17(22)16(20(23)18(27)11(2)29-12(3)19(20)28)9-15(10)13-4-6-14(7-5-13)30-21(24,25)26/h4-9,11-12H,1-3H3
AWDPBVNOIYITJX-UHFFFAOYSA-N
CC1OC(C)C(=O)C(Cl)(C1=O)C1=CC(=C(C)C=C1Cl)C1=CC=C(OC(F)(F)F)C=C1
C21H17Cl2F3O4
null
null
4-chloro-4-[4-chloro-6-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-2,6-dimethyloxane-3,5-dione
null
null
null
InChI=1S/C21H21F5N2O3S/c1-4-8-32(30,31)16-11-27-10-13(2)17(16)19(12-20(19,22)23)14-6-5-7-15(9-14)28(3)18(29)21(24,25)26/h5-7,9-11H,4,8,12H2,1-3H3
AWDQLLLMTOGDHA-UHFFFAOYSA-N
CCC[S](=O)(=O)C1=CN=CC(C)=C1C1(CC1(F)F)C1=CC(=CC=C1)N(C)C(=O)C(F)(F)F
C21H21F5N2O3S
null
null
N-(3-{2,2-difluoro-1-[3-methyl-5-(propane-1-sulfonyl)pyridin-4-yl]cyclopropyl}phenyl)-2,2,2-trifluoro-N-methylacetamide
null
null
null
InChI=1S/C48H40O4/c1-30-36-29-37(33-17-9-4-10-18-33)46(28-27-32-15-7-3-8-16-32)31(2)48(40(51)25-26-41(48)52)44(35-21-13-6-14-22-35)45(46)42(36)43(34-19-11-5-12-20-34)47(30)38(49)23-24-39(47)50/h3-22,27-29,37,42-45H,1-2,23-26H2/b28-27+/t37-,42+,43-,44+,45+,46+/m1/s1
AWDRMCNLWNUYCW-RCQGMUJTSA-N
[H][C@@]12[C@@H](C3=CC=CC=C3)C3(C(=O)CCC3=O)C(=C)C1=C[C@H](C1=CC=CC=C1)[C@]1(\C=C\C3=CC=CC=C3)C(=C)C3([C@@H](C4=CC=CC=C4)[C@]21[H])C(=O)CCC3=O
C48H40O4
null
null
(1'S,5'R,5'aR,8'R,8'aS,8'bR)-3',6'-dimethylidene-1',5',8'-triphenyl-5'a-[(E)-2-phenylethenyl]-1',3',5',5'a,6',8',8'a,8'b-octahydrodispiro[cyclopentane-1,2'-as-indacene-7',1''-cyclopentane]-2,2'',5,5''-tetrone
null
null
null
InChI=1S/C25H23BrN6O/c26-16-3-1-2-14(8-16)20-11-21(31-25-23(20)24(27)29-13-30-25)15-4-7-22(28-12-15)32-17-5-6-18(32)10-19(33)9-17/h1-4,7-8,11-13,17-19,33H,5-6,9-10H2,(H2,27,29,30,31)
AWECIIXLLYZWKB-UHFFFAOYSA-N
NC1=NC=NC2=C1C(=CC(=N2)C1=CC=C(N=C1)N1C2CCC1CC(O)C2)C1=CC(Br)=CC=C1
C25H23BrN6O
NC1=NC=NC2=C1C(=CC(=N2)C1=CC=C(N=C1)N1C2CCC1CC(O)C2)C1=CC(Br)=CC=C1
null
8-{5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]pyridin-2-yl}-8-azabicyclo[3.2.1]octan-3-ol
null
null
null
InChI=1S/C17H26N6O4/c1-3-4-5-6-7-18-19-14-12-16(21-10-8-20(2)9-11-21)17(23(26)27)13-15(14)22(24)25/h7,12-13,19H,3-6,8-11H2,1-2H3
AWECXEZDWLHXEG-UHFFFAOYSA-N
CCCCCC=NNC1=CC(N2CCN(C)CC2)=C(C=C1[N](=O)=O)[N](=O)=O
C17H26N6O4
null
null
1-[5-(2-hexylidenehydrazin-1-yl)-2,4-dinitrophenyl]-4-methylpiperazine
null
null
null
InChI=1S/C16H8F4I2N4/c17-9-1-8(4-24-5-9)14(23)10-6-25-26-15(10)7-2-11(16(18,19)20)13(22)12(21)3-7/h1-6,23H,(H,25,26)
AWEFPCWKZBRGTI-UHFFFAOYSA-N
FC1=CC(=CN=C1)C(=N)C1=CNN=C1C1=CC(=C(I)C(I)=C1)C(F)(F)F
C16H8F4I2N4
null
null
3-{3-[3,4-diiodo-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboximidoyl}-5-fluoropyridine
null
null
null
InChI=1S/C29H39N3O4.ClH/c1-21(2)12-17-36-24-8-10-26-25(20-24)29(33)32(16-7-15-31-13-5-6-14-31)28(30-26)19-22-18-23(34-3)9-11-27(22)35-4;/h8-11,18,20-21H,5-7,12-17,19H2,1-4H3;1H
AWEIFRIPOGGXQF-UHFFFAOYSA-N
Cl.COC1=CC(CC2=NC3=CC=C(OCCC(C)C)C=C3C(=O)N2CCCN2CCCC2)=C(OC)C=C1
C29H40ClN3O4
null
null
2-[(2,5-dimethoxyphenyl)methyl]-6-(3-methylbutoxy)-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydroquinazolin-4-one hydrochloride
null
null
null
InChI=1S/C20H23ClN6O2/c1-13-9-14(2)11-16(10-13)25(4)15(3)22-29-12-17-18(21)7-6-8-19(17)27-20(28)26(5)23-24-27/h6-11H,12H2,1-5H3
AWELHBJEBKXPDR-UHFFFAOYSA-N
CN(C(C)=NOCC1=C(C=CC=C1Cl)N1N=NN(C)C1=O)C1=CC(C)=CC(C)=C1
C20H23ClN6O2
null
null
N'-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-N-(3,5-dimethylphenyl)-N-methylethanimidamide
null
null
null
InChI=1S/C23H39ClN2O6P2S4/c1-15(2)29-33(35,30-16(3)4)37-13-21(27)25-23(19-9-11-20(24)12-10-19)26-22(28)14-38-34(36,31-17(5)6)32-18(7)8/h9-12,15-18,23H,13-14H2,1-8H3,(H,25,27)(H,26,28)
AWEMBPQMXNUBOQ-UHFFFAOYSA-N
CC(C)O[P](=S)(OC(C)C)SCC(=O)NC(NC(=O)CS[P](=S)(OC(C)C)OC(C)C)C1=CC=C(Cl)C=C1
C23H39ClN2O6P2S4
CC(C)OP(=S)(OC(C)C)SCC(=O)NC(NC(=O)CSP(=S)(OC(C)C)OC(C)C)C1=CC=C(Cl)C=C1
null
O,O-bis(propan-2-yl) [({[(2-{[bis(propan-2-yloxy)(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}acetamido)(4-chlorophenyl)methyl]carbamoyl}methyl)sulfanyl]phosphonothioate
null
null
null
InChI=1S/C24H25NO2S/c1-24(2,3)19-10-14-21(15-11-19)28(22-16-12-20(27-4)13-17-22)25-23(26)18-8-6-5-7-9-18/h5-17H,1-4H3/t28-/m1/s1
AWERVOAXEBWYMR-MUUNZHRXSA-N
COC1=CC=C(C=C1)[S@](=NC(=O)C1=CC=CC=C1)C1=CC=C(C=C1)C(C)(C)C
C24H25NO2S
COC1=CC=C(C=C1)S(=NC(=O)C1=CC=CC=C1)C1=CC=C(C=C1)C(C)(C)C
null
N-[(R)-(4-tert-butylphenyl)(4-methoxyphenyl)-λ⁴-sulfanylidene]benzamide
null
null
null
InChI=1S/C16H10FIN2O6/c1-20(26-9-4-2-8(17)3-5-9)16(23)10-6-24-14(13(22)12(10)21)15-19-11(18)7-25-15/h2-7,22H,1H3
AWESHUQRTIMFOR-UHFFFAOYSA-N
CN(OC1=CC=C(F)C=C1)C(=O)C1=COC(C2=NC(I)=CO2)=C(O)C1=O
C16H10FIN2O6
null
null
N-(4-fluorophenoxy)-5-hydroxy-6-(4-iodo-1,3-oxazol-2-yl)-N-methyl-4-oxo-4H-pyran-3-carboxamide
null
null
null
InChI=1S/C15H11F3N4O6/c1-3-21-12(23)9-10(11(20-21)26-2)27-14(25)22(13(9)24)7-4-5-8(19-6-7)28-15(16,17)18/h4-6H,3H2,1-2H3
AWESSLKRASLIIU-UHFFFAOYSA-N
CCN1N=C(OC)C2=C(C1=O)C(=O)N(C(=O)O2)C1=CN=C(OC(F)(F)F)C=C1
C15H11F3N4O6
null
null
6-ethyl-8-methoxy-3-[6-(trifluoromethoxy)pyridin-3-yl]-2H,3H,4H,5H,6H-pyridazino[4,5-e][1,3]oxazine-2,4,5-trione
null
null
null
InChI=1S/C23H23Cl2FN2O4/c24-18-5-4-17(9-19(18)25)32-11-21(30)28-23-12-22(13-23,14-23)27-20(29)10-31-7-6-15-2-1-3-16(26)8-15/h1-5,8-9H,6-7,10-14H2,(H,27,29)(H,28,30)
AWEVENQYBCPZHJ-UHFFFAOYSA-N
C1C2(CC1(C2)NC(=O)COC3=CC(=C(C=C3)Cl)Cl)NC(=O)COCCC4=CC(=CC=C4)F
C23H23Cl2FN2O4
C1C2(CC1(C2)NC(=O)COC3=CC(=C(C=C3)Cl)Cl)NC(=O)COCCC4=CC(=CC=C4)F
N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[2-(3-fluorophenyl)ethoxy]acetamide
2-(3,4-dichlorophenoxy)-N-(3-{2-[2-(3-fluorophenyl)ethoxy]acetamido}bicyclo[1.1.1]pentan-1-yl)acetamide
null
null
null
InChI=1S/C20H17F3N2O3/c1-25-10-15(12-6-4-7-14(9-12)20(21,22)23)17(19(25)28)18(27)24-16-8-3-2-5-13(16)11-26/h2-9,11,15,17H,10H2,1H3,(H,24,27)/t15-,17+/m1/s1
AWEWMHRYSBAARY-XELGSYHNSA-N
CN1C[C@@H]([C@@H](C(=O)NC2=C(C=O)C=CC=C2)C1=O)C1=CC(=CC=C1)C(F)(F)F
C20H17F3N2O3
null
null
(3S,4S)-N-(2-formylphenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C40H24O2/c1-2-7-35-33(5-1)34-6-3-4-8-36(34)38-22-27(13-14-37(35)38)30-19-31(28-11-9-25-15-17-41-39(25)23-28)21-32(20-30)29-12-10-26-16-18-42-40(26)24-29/h1-24H
AWEXTZKDSIDZCF-UHFFFAOYSA-N
O1C=CC2=CC=C(C=C12)C1=CC(=CC(=C1)C1=CC2=C3C=CC=CC3=C3C=CC=CC3=C2C=C1)C1=CC=C2C=COC2=C1
C40H24O2
O1C=CC2=CC=C(C=C12)C1=CC(=CC(=C1)C1=CC2=C3C=CC=CC3=C3C=CC=CC3=C2C=C1)C1=CC=C2C=COC2=C1
null
6-[3-(1-benzofuran-6-yl)-5-(triphenylen-2-yl)phenyl]-1-benzofuran
null
null
null
InChI=1S/C25H21ClF3N7O4/c1-12(2)34(4)24(38)20-13(3)31-17-8-7-14(36(39)40)10-15(17)21(20)32-23(37)18-11-19(25(27,28)29)33-35(18)22-16(26)6-5-9-30-22/h5-12H,1-4H3,(H,31,32,37)
AWFHDKZFQFCRTD-UHFFFAOYSA-N
CC(C)N(C)C(=O)C1=C(NC(=O)C2=CC(=NN2C2=C(Cl)C=CC=N2)C(F)(F)F)C2=C(C=CC(=C2)[N](=O)=O)N=C1C
C25H21ClF3N7O4
null
null
4-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-N,2-dimethyl-6-nitro-N-(propan-2-yl)quinoline-3-carboxamide
null
null
null
InChI=1S/C22H26N2O4S/c1-14-4-7-17(8-5-14)21-20(28-15(2)26)22(27)24(11-10-23-3)18-9-6-16(13-25)12-19(18)29-21/h4-9,12,20-21,23,25H,10-11,13H2,1-3H3/t20-,21+/m1/s1
AWFLMPTVXWEDAO-RTWAWAEBSA-N
CC1=CC=C(C=C1)[C@H]2[C@H](C(=O)N(C3=C(S2)C=C(C=C3)CO)CCNC)OC(=O)C
C22H26N2O4S
CC1=CC=C(C=C1)C2C(C(=O)N(C3=C(S2)C=C(C=C3)CO)CCNC)OC(=O)C
[(2S,3S)-8-(hydroxymethyl)-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
(2S,3S)-8-(hydroxymethyl)-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
null
null
null
InChI=1S/C17H26N2O4/c1-21-10-11-23-15-5-3-4-14(16(15)18)19-13-8-6-12(7-9-13)17(20)22-2/h3-5,12-13,19H,6-11,18H2,1-2H3/t12-,13+
AWFNVOXNONVSFB-BETUJISGSA-N
COCCOC1=CC=CC(N[C@H]2CC[C@H](CC2)C(=O)OC)=C1N
C17H26N2O4
null
null
methyl (1s,4s)-4-{[2-amino-3-(2-methoxyethoxy)phenyl]amino}cyclohexane-1-carboxylate
null
null
null
InChI=1S/C31H32ClN3O5S2/c1-19(34-42(2,39)40)8-7-15-35-30(22-9-6-10-23(32)17-22)33-18-25(31(35)38)28(37)26-27(36)20-13-14-21(16-20)29(26)41-24-11-4-3-5-12-24/h3-6,9-12,17-18,20-21,29,36H,7-8,13-16H2,1-2H3
AWFOFBMMGOPXCI-UHFFFAOYSA-N
CC(CCCN1C(=O)C(=CN=C1C1=CC(Cl)=CC=C1)C(=O)C1=C(O)C2CCC(C2)C1SC1=CC=CC=C1)=N[S](C)(=O)=O
C31H32ClN3O5S2
null
null
N-{5-[2-(3-chlorophenyl)-5-[2-hydroxy-4-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-6-oxo-1,6-dihydropyrimidin-1-yl]pentan-2-ylidene}methanesulfonamide
null
null
null
InChI=1S/C14H5FN6OS/c1-2-9-3-4-17-10(12-20-21-13(15)23-12)11(9)22-14-18-6-8(5-16)7-19-14/h1,3-4,6-7H
AWFQHTNVDHCXIL-UHFFFAOYSA-N
FC1=NN=C(S1)C1=C(OC2=NC=C(C=N2)C#N)C(=CC=N1)C#C
C14H5FN6OS
null
null
2-{[4-ethynyl-2-(5-fluoro-1,3,4-thiadiazol-2-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C25H30F3NS2/c1-6-20(16-17(2)3)31-24(29-22-12-8-7-10-18(22)4)14-15-30-23-13-9-11-21(19(23)5)25(26,27)28/h7-15,17,20H,6,16H2,1-5H3/b15-14+,29-24?
AWFRAFXRYIGHKE-AGNMECPDSA-N
CCC(CC(C)C)SC(\C=C\SC1=C(C)C(=CC=C1)C(F)(F)F)=NC1=C(C)C=CC=C1
C25H30F3NS2
null
null
(2E)-3-{[2-methyl-3-(trifluoromethyl)phenyl]sulfanyl}-1-[(5-methylhexan-3-yl)sulfanyl]-N-(2-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C36H63N13O13/c1-4-17(2)28(33(59)43-15-26(54)44-22(16-50)35(61)62)48-31(57)23-8-6-14-49(23)34(60)21(10-12-25(38)53)47-30(56)20(9-11-24(37)52)45-29(55)19(7-5-13-42-36(40)41)46-32(58)27(39)18(3)51/h17-23,27-28,50-51H,4-16,39H2,1-3H3,(H2,37,52)(H2,38,53)(H,43,59)(H,44,54)(H,45,55)(H,46,58)(H,47,56)(H,48,57)(H,61,6...
AWFUKJNTXVKOFS-XGQQCXLVSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(O)=O
C36H63N13O13
null
null
(2S)-2-{2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]acetamido}-3-hydroxypropanoic acid
null
null
null
InChI=1S/C24H23BrN4O3/c1-6-29-23(30)21(22(18(11-27)28-29)32-24(31)12(2)3)20-16-9-15(10-26)7-13(4)19(16)14(5)8-17(20)25/h7,9,12,14H,6,8H2,1-5H3
AWFUMWRIEUQICC-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(=O)C(C)C)=C(C1=O)C1=C(Br)CC(C)C2=C(C)C=C(C=C12)C#N
C24H23BrN4O3
null
null
5-(2-bromo-7-cyano-4,5-dimethyl-3,4-dihydronaphthalen-1-yl)-3-cyano-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C28H24FN7O4/c29-21-14-18(35-12-3-1-2-6-26(35)37)7-9-22(21)31-28(38)24-15-23(17-5-4-11-34(39)16-17)32-36(24)19-8-10-25-20(13-19)27(30)33-40-25/h4-5,7-11,13-16H,1-3,6,12H2,(H2,30,33)(H,31,38)
AWFVBQAIVRSRQP-UHFFFAOYSA-N
NC1=NOC2=CC=C(C=C12)N1N=C(C=C1C(=O)NC1=C(F)C=C(C=C1)N1CCCCCC1=O)C1=C[N](=O)=CC=C1
C28H24FN7O4
null
null
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-3-(1-oxo-1λ⁵-pyridin-3-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C25H23NO3/c1-16-10-11-21-20(12-16)19(17-8-6-5-7-9-17)15-22(26-21)25-23(28-3)13-18(27-2)14-24(25)29-4/h5-15H,1-4H3
AWFXDUQVCWXNBN-UHFFFAOYSA-N
COC1=CC(OC)=C(C(OC)=C1)C1=NC2=C(C=C(C)C=C2)C(=C1)C1=CC=CC=C1
C25H23NO3
null
null
6-methyl-4-phenyl-2-(2,4,6-trimethoxyphenyl)quinoline
null
null
null
InChI=1S/C21H20FN3O5/c1-11-10-28-15-7-6-12(22)8-13(15)16(11)17-18(29-20(27)30-21(2,3)4)14(9-23)24-25(5)19(17)26/h6-8H,10H2,1-5H3
AWFZDNZLUXINGR-UHFFFAOYSA-N
CN1N=C(C#N)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(C)COC2=CC=C(F)C=C12
C21H20FN3O5
null
null
tert-butyl 3-cyano-5-(6-fluoro-3-methyl-2H-chromen-4-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C4H3Cl4N/c5-3(6)1-4(7,8)2-9/h3H,1H2
AWGGIOSZIJIHNC-UHFFFAOYSA-N
ClC(Cl)CC(Cl)(Cl)C#N
C4H3Cl4N
null
null
2,2,4,4-tetrachlorobutanenitrile
null
null
null
InChI=1S/C48H79N11O15/c1-8-26(6)38(47(72)57-37(25(4)5)46(71)59-39(27(7)61)48(73)74)58-44(69)33(22-35(51)62)55-45(70)34(23-60)56-43(68)32(21-28-14-10-9-11-15-28)54-42(67)31(17-18-36(63)64)53-41(66)30(16-12-13-19-49)52-40(65)29(50)20-24(2)3/h9-11,14-15,24-27,29-34,37-39,60-61H,8,12-13,16-23,49-50H2,1-7H3,(H2,51,62)(H,52,...
AWGGWQGNGMFESB-DMNVBVBZSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C48H79N11O15
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-2-amino-4-methylpentanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S,2S)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C26H33ClN6O4S/c1-17-14-19(27)29-33(17)15-21(35)31-10-12-32(13-11-31)25-28-20(16-37-25)30(2)24(38)22-18(34)6-9-26(23(22)36)7-4-3-5-8-26/h14,16,36H,3-13,15H2,1-2H3
AWGIIBGOHXIHTL-UHFFFAOYSA-N
CN(C(=S)C1=C(O)C2(CCCCC2)CCC1=O)C1=COC(=N1)N1CCN(CC1)C(=O)CN1N=C(Cl)C=C1C
C26H33ClN6O4S
null
null
N-(2-{4-[2-(3-chloro-5-methyl-1H-pyrazol-1-yl)acetyl]piperazin-1-yl}-1,3-oxazol-4-yl)-1-hydroxy-N-methyl-3-oxospiro[5.5]undec-1-ene-2-carbothioamide
null
null
null
InChI=1S/C23H20OS/c1-16(24)25-23(17-9-3-2-4-10-17)22-20-13-7-5-11-18(20)15-19-12-6-8-14-21(19)22/h2-14,22-23H,15H2,1H3
AWGINBCMIFLLLM-UHFFFAOYSA-N
CC(=O)SC(C1C2=CC=CC=C2CC2=CC=CC=C12)C1=CC=CC=C1
C23H20OS
null
null
1-{[(9,10-dihydroanthracen-9-yl)(phenyl)methyl]sulfanyl}ethan-1-one
null
null
null
InChI=1S/C19H18N4S2.BrH/c1-2-7-14(8-3-1)25-17-10-5-4-9-15(17)16-13-24-19(22-16)23-18-20-11-6-12-21-18;/h1-5,7-10,13H,6,11-12H2,(H2,20,21,22,23);1H
AWGLQRUTHFEOAM-UHFFFAOYSA-N
Br.C1CNC(NC2=NC(=CS2)C2=C(SC3=CC=CC=C3)C=CC=C2)=NC1
C19H19BrN4S2
null
null
N-{4-[2-(phenylsulfanyl)phenyl]-1,3-thiazol-2-yl}-1,4,5,6-tetrahydropyrimidin-2-amine hydrobromide
null
null
null
InChI=1S/C18H15F6N5S/c1-10(2)12-8-25-9-14(29-27-5-6-28-29)15(12)16(17(19,20)21)13-4-3-11(7-26-13)30-18(22,23)24/h3-10,16H,1-2H3
AWGOTWGHMCYDTH-UHFFFAOYSA-N
CC(C)C1=C(C(C2=CC=C(SC(F)(F)F)C=N2)C(F)(F)F)C(=CN=C1)N1N=CC=N1
C18H15F6N5S
null
null
3-(propan-2-yl)-5-(2H-1,2,3-triazol-2-yl)-4-(2,2,2-trifluoro-1-{5-[(trifluoromethyl)sulfanyl]pyridin-2-yl}ethyl)pyridine
null
null
null
InChI=1S/C11H16O/c1-7-3-4-10-8(2)5-9(12)6-11(7)10/h3-4,7-8,10-11H,5-6H2,1-2H3/t7-,8+,10+,11+/m0/s1
AWGPRVZXOYOASQ-AYTPIULNSA-N
[H][C@]12CC(=O)C[C@@H](C)[C@@]1([H])C=C[C@@H]2C
C11H16O
[H]C12CC(=O)CC(C)C1([H])C=CC2C
(3S,3aR,7R,7aS)-3,7-dimethyl-3,3a,4,6,7,7a-hexahydroinden-5-one
(1S,3aS,4R,7aR)-1,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-6-one
null
null
null
InChI=1S/C22H18F3N5O4S/c1-2-35(32,33)21-20(28-18-8-6-15(11-29(18)21)34-14-4-5-14)30-12-27-17(9-19(30)31)16-7-3-13(10-26-16)22(23,24)25/h3,6-12,14H,2,4-5H2,1H3
AWGQVRRZQJUOPE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(OC3CC3)=CN12)N1C=NC(=CC1=O)C1=CC=C(C=N1)C(F)(F)F
C22H18F3N5O4S
null
null
3-[6-cyclopropoxy-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-6-[5-(trifluoromethyl)pyridin-2-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H29N7O4/c1-5-8-17-9-7-10-19(31-24(32)29(3)27-28-31)18(17)16-35-21-12-14-30(26-21)22-20(33-4)11-13-25-23(22)34-15-6-2/h7,9-14H,5-6,8,15-16H2,1-4H3
AWGRXZROFZHKKY-UHFFFAOYSA-N
CCCOC1=C(N2C=CC(OCC3=C(C=CC=C3CCC)N3N=NN(C)C3=O)=N2)C(OC)=CC=N1
C24H29N7O4
null
null
1-[2-({[1-(4-methoxy-2-propoxypyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H28ClNO/c1-25(2,3)24(28)27(18-22(16-26)19-10-5-4-6-11-19)17-21-14-9-13-20-12-7-8-15-23(20)21/h4-15,22H,16-18H2,1-3H3/t22-/m0/s1
AWGZDHVJNUUXIZ-QFIPXVFZSA-N
CC(C)(C)C(=O)N(C[C@H](CCl)C1=CC=CC=C1)CC1=CC=CC2=C1C=CC=C2
C25H28ClNO
CC(C)(C)C(=O)N(CC(CCl)C1=CC=CC=C1)CC1=CC=CC2=C1C=CC=C2
null
N-[(2R)-3-chloro-2-phenylpropyl]-2,2-dimethyl-N-[(naphthalen-1-yl)methyl]propanamide
null
null
null
InChI=1S/C18H14N2OS/c1-3-7-13(8-4-1)16-17(14-9-5-2-6-10-14)22-18(20-16)15-11-21-12-19-15/h1-12,16-17H
AWGZEGYMLPPTLA-UHFFFAOYSA-N
O1C=NC(=C1)C1=NC(C(S1)C1=CC=CC=C1)C1=CC=CC=C1
C18H14N2OS
C1=CC=C(C=C1)C2C(SC(=N2)C3=COC=N3)C4=CC=CC=C4
4-(4,5-diphenyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-oxazole
4-(4,5-diphenyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-oxazole
{"alternativeParents":["CHEMONTID:0003885","CHEMONTID:0002279","CHEMONTID:0000229","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000253","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":1}
null
InChI=1S/C23H27N3O3S/c1-5-26(30(28,29)21-9-6-18(15-24)7-10-21)17(4)19-8-11-22-20(14-19)12-13-25(22)23(27)16(2)3/h6-11,14,16-17H,5,12-13H2,1-4H3
AWHAGOOSERWRSH-UHFFFAOYSA-N
CCN(C(C)C1=CC=C2N(CCC2=C1)C(=O)C(C)C)[S](=O)(=O)C1=CC=C(C=C1)C#N
C23H27N3O3S
null
null
4-cyano-N-ethyl-N-{1-[1-(2-methylpropanoyl)-2,3-dihydro-1H-indol-5-yl]ethyl}benzene-1-sulfonamide
null
null
null
InChI=1S/C33H36N4O8/c1-21(34-31(42)26(19-22-9-4-2-5-10-22)36-28(38)13-8-14-29(39)40)30(41)37-27(20-23-11-6-3-7-12-23)32(43)35-25-17-15-24(16-18-25)33(44)45/h2-7,9-12,15-18,21,26-27H,8,13-14,19-20H2,1H3,(H,34,42)(H,35,43)(H,36,38)(H,37,41)(H,39,40)(H,44,45)/t21-,26-,27-/m0/s1
AWHALHCYTRFYBZ-PUUVEUEGSA-N
C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)C(O)=O
C33H36N4O8
CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)C(O)=O
null
4-[(2S)-2-[(2S)-2-[(2S)-2-(4-carboxybutanamido)-3-phenylpropanamido]propanamido]-3-phenylpropanamido]benzoic acid
null
null
null
InChI=1S/C19H13ClF4INO2/c20-17-5-4-12(21)9-15(17)14(6-7-28-18(27)19(22,23)24)16(10-26)11-2-1-3-13(25)8-11/h1-5,8-9,14,16H,6-7H2/t14-,16+/m0/s1
AWHBOYWCGSHGFS-GOEBONIOSA-N
FC1=CC([C@H](CCOC(=O)C(F)(F)F)[C@H](C#N)C2=CC(I)=CC=C2)=C(Cl)C=C1
C19H13ClF4INO2
null
null
(3R,4S)-3-(2-chloro-5-fluorophenyl)-4-cyano-4-(3-iodophenyl)butyl 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C32H36N8O11/c1-37-30-29(31(50)38(2)32(37)51)35-23(36-30)4-3-5-24(41)34-20-8-6-18(7-9-20)19-10-21(12-39(14-25(42)43)15-26(44)45)33-22(11-19)13-40(16-27(46)47)17-28(48)49/h6-11H,3-5,12-17H2,1-2H3,(H,34,41)(H,35,36)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
AWHCSKKUEYEBKM-UHFFFAOYSA-N
CN1C2=C(NC(CCCC(=O)NC3=CC=C(C=C3)C3=CC(CN(CC(O)=O)CC(O)=O)=NC(CN(CC(O)=O)CC(O)=O)=C3)=N2)C(=O)N(C)C1=O
C32H36N8O11
CN1C2=C(NC(CCCC(=O)NC3=CC=C(C=C3)C3=CC(CN(CC(O)=O)CC(O)=O)=NC(CN(CC(O)=O)CC(O)=O)=C3)=N2)C(=O)N(C)C1=O
null
2-{[(6-{[bis(carboxymethyl)amino]methyl}-4-{4-[4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)butanamido]phenyl}pyridin-2-yl)methyl](carboxymethyl)amino}acetic acid
null
null
null
InChI=1S/C19H15Cl2F2NO2/c20-10-19(25)26-8-7-13(14-3-1-2-4-17(14)21)16(11-24)15-6-5-12(22)9-18(15)23/h1-6,9,13,16H,7-8,10H2/t13-,16+/m0/s1
AWHDOXCCMHDYGO-WKTCHCBJSA-N
FC1=CC(F)=C(C=C1)[C@H](C#N)[C@@H](CCOC(=O)CCl)C1=C(Cl)C=CC=C1
C19H15Cl2F2NO2
null
null
(3R,4R)-3-(2-chlorophenyl)-4-cyano-4-(2,4-difluorophenyl)butyl 2-chloroacetate
null
null
null
InChI=1S/C27H31N5O5/c1-35-23-4-2-3-21(15-23)18-29-27(34)25-16-24(30-19-31-25)26(33)28-17-20-5-7-22(8-6-20)37-14-11-32-9-12-36-13-10-32/h2-8,15-16,19H,9-14,17-18H2,1H3,(H,28,33)(H,29,34)
AWHGEAHRXBCEGS-UHFFFAOYSA-N
COC1=CC=CC(=C1)CNC(=O)C2=NC=NC(=C2)C(=O)NCC3=CC=C(C=C3)OCCN4CCOCC4
C27H31N5O5
COC1=CC=CC(=C1)CNC(=O)C2=NC=NC(=C2)C(=O)NCC3=CC=C(C=C3)OCCN4CCOCC4
4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide
N4-[(3-methoxyphenyl)methyl]-N6-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)pyrimidine-4,6-dicarboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0000392","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:000...
null
null
InChI=1S/C17H15BrF2N2O3/c1-2-4-11-5-3-6-16(25-17(19)20)13(11)10-21-14-9-12(18)7-8-15(14)22(23)24/h2-3,5-9,17,21H,1,4,10H2
AWHHSNJAZVAGIF-UHFFFAOYSA-N
FC(F)OC1=C(CNC2=C(C=CC(Br)=C2)[N](=O)=O)C(CC=C)=CC=C1
C17H15BrF2N2O3
FC(F)OC1=C(CNC2=C(C=CC(Br)=C2)N(=O)=O)C(CC=C)=CC=C1
null
5-bromo-N-{[2-(difluoromethoxy)-6-(prop-2-en-1-yl)phenyl]methyl}-2-nitroaniline
null
null
null
InChI=1S/C27H37N3O2/c31-26(32)19-24(22-8-2-1-3-9-22)13-12-21-7-5-17-30(20-21)18-6-11-25-15-14-23-10-4-16-28-27(23)29-25/h1-3,8-9,14-15,21,24H,4-7,10-13,16-20H2,(H,28,29)(H,31,32)/t21-,24?/m0/s1
AWHLMWCWNOHWNE-XEGCMXMBSA-N
C1C[C@H](CN(C1)CCCC2=NC3=C(CCCN3)C=C2)CCC(CC(=O)O)C4=CC=CC=C4
C27H37N3O2
C1CC(CN(C1)CCCC2=NC3=C(CCCN3)C=C2)CCC(CC(=O)O)C4=CC=CC=C4
3-phenyl-5-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]pentanoic acid
3-phenyl-5-[(3R)-1-[3-(1,5,6,7-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]pentanoic acid
null
null
null
InChI=1S/C18H18BrF2IN6O2/c1-9(25-18(29)12-8-27(2)26-14(12)17(20)21)16(30-3)15-13(19)4-11(6-23-15)28-7-10(22)5-24-28/h4-9,16-17H,1-3H3,(H,25,29)
AWHPEXLWRVLVHC-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=CN(C)N=C1C(F)F)C1=C(Br)C=C(C=N1)N1C=C(I)C=N1
C18H18BrF2IN6O2
null
null
N-{1-[3-bromo-5-(4-iodo-1H-pyrazol-1-yl)pyridin-2-yl]-1-methoxypropan-2-yl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C26H31N5O4/c1-18-14-22-20(15-21(18)27-25(34)35-26(2,3)4)16-31(28-22)17-23(32)29-10-12-30(13-11-29)24(33)19-8-6-5-7-9-19/h5-9,14-16H,10-13,17H2,1-4H3,(H,27,34)
AWHWAUMSQRQLGV-UHFFFAOYSA-N
CC1=CC2=NN(C=C2C=C1NC(=O)OC(C)(C)C)CC(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
C26H31N5O4
CC1=CC2=NN(C=C2C=C1NC(=O)OC(C)(C)C)CC(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
tert-butyl N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]carbamate
tert-butyl N-{2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2H-indazol-5-yl}carbamate
null
{"wo":1}
null
InChI=1S/C14H10F2N2O4/c1-7-5-17-13(18-6-7)21-9-4-3-8(15)11-10(9)14(16,20-2)12(19)22-11/h3-6H,1-2H3
AWHYTLCYELSPPJ-UHFFFAOYSA-N
COC1(F)C(=O)OC2=C(F)C=CC(OC3=NC=C(C)C=N3)=C12
C14H10F2N2O4
null
null
3,7-difluoro-3-methoxy-4-[(5-methylpyrimidin-2-yl)oxy]-2,3-dihydro-1-benzofuran-2-one
null
null
null
InChI=1S/C22H23N3O5S/c1-22(29-9-10-30-22)7-3-8-25-20(17-4-2-11-31-17)24-13-16(21(25)28)19(27)15(12-23)18(26)14-5-6-14/h2,4,11,13-14,26H,3,5-10H2,1H3
AWHZKVITSJHMTI-UHFFFAOYSA-N
CC1(CCCN2C(=O)C(=CN=C2C2=CC=CS2)C(=O)C(C#N)=C(O)C2CC2)OCCO1
C22H23N3O5S
null
null
3-cyclopropyl-3-hydroxy-2-{1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-6-oxo-2-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carbonyl}prop-2-enenitrile
null
null
null
InChI=1S/C25H27BrN4O4S/c1-6-35-23-14-33-24(16(23)4)17-10-11-22(19(26)12-17)32-13-18-20(30-25(31)29(5)27-28-30)8-7-9-21(18)34-15(2)3/h7-12,14-15H,6,13H2,1-5H3
AWICAAATJOECGK-UHFFFAOYSA-N
CCSC1=COC(=C1C)C1=CC(Br)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C25H27BrN4O4S
null
null
1-[2-({2-bromo-4-[4-(ethylsulfanyl)-3-methylfuran-2-yl]phenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H45BrN2O5/c1-4-6-7-9-25(3)40(30-11-8-10-29(38)22-30)34(41)24-39-23-32(27-14-17-33-28(21-27)18-20-45-33)35(37(42)43)36(39)26-12-15-31(16-13-26)44-19-5-2/h8,10-17,21-22,25,32,35-36H,4-7,9,18-20,23-24H2,1-3H3,(H,42,43)/t25?,32-,35-,36+/m1/s1
AWIDCYXXPCGAIG-NESXDIHDSA-N
CCCCCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCCC)C=C1)C(O)=O)C1=CC=C2OCCC2=C1)C1=CC(Br)=CC=C1
C37H45BrN2O5
null
null
(2R,3R,4S)-1-{[(3-bromophenyl)(heptan-2-yl)carbamoyl]methyl}-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C23H35N7O4/c24-23(25)27-11-4-8-17(20(32)28-13-15-6-2-1-3-7-15)29-21(33)19-12-16(31)14-30(19)22(34)18-9-5-10-26-18/h1-3,6-7,16-19,26,31H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,24,25,27)/t16-,17+,18+,19+/m1/s1
AWIOOEUXALBLDG-XWSJACJDSA-N
NC(=N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC1=CC=CC=C1
C23H35N7O4
null
null
(2S)-N-benzyl-5-carbamimidamido-2-{[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}pentanamide
null
null
null
InChI=1S/C53H34N4/c1-3-14-35(15-4-1)39-20-11-23-42(30-39)51-54-52(43-29-28-37-18-7-8-19-38(37)31-43)56-53(55-51)46-26-13-22-41-33-48-45-25-9-10-27-49(45)57(50(48)34-47(41)46)44-24-12-21-40(32-44)36-16-5-2-6-17-36/h1-34H
AWIOVEBYPGEDPK-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=CC=CC5=CC6=C(C=C54)N(C7=CC=CC=C76)C8=CC=CC(=C8)C9=CC=CC=C9)C1=CC2=CC=CC=C2C=C1
C53H34N4
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=CC=CC5=CC6=C(C=C54)N(C7=CC=CC=C76)C8=CC=CC(=C8)C9=CC=CC=C9)C1=CC2=CC=CC=C2C=C1
7-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)benzo[b]carbazole
2-{[1,1'-biphenyl]-3-yl}-4-(5-{[1,1'-biphenyl]-3-yl}-5H-benzo[b]carbazol-7-yl)-6-(naphthalen-2-yl)-1,3,5-triazine
null
null
null
InChI=1S/C18H20FN3O3S/c1-4-23-18(17(26)20-10-15-11(2)21-24-12(15)3)9-16(22-25-18)13-6-5-7-14(19)8-13/h5-8H,4,9-10H2,1-3H3,(H,20,26)
AWIPJOBXAHYATO-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(F)=CC=C1)C(=S)NCC1=C(C)ON=C1C
C18H20FN3O3S
null
null
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-ethoxy-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/C11H10F3N3O/c1-16(7-15)8-4-3-5-9(6-8)17(2)10(18)11(12,13)14/h3-6H,1-2H3
AWIQULQLOLJKNK-UHFFFAOYSA-N
CN(C#N)C1=CC=CC(=C1)N(C)C(=O)C(F)(F)F
C11H10F3N3O
null
null
N-{3-[cyano(methyl)amino]phenyl}-2,2,2-trifluoro-N-methylacetamide
null
null
null
InChI=1S/C12H10N2O2/c1-12-9(13-11(16)14(12)2)7-5-3-4-6-8(7)10(12)15/h3-6H,1-2H3
AWIRGUCVGCHXME-UHFFFAOYSA-N
CN1C(=O)N=C2C3=CC=CC=C3C(=O)C12C
C12H10N2O2
null
null
1,8a-dimethyl-1H,2H,8H,8aH-indeno[1,2-d]imidazole-2,8-dione
null
null
null
InChI=1S/C30H52NO9PSi2/c1-7-33-42(34-8-2,35-9-3)27-19-25-31(26-20-28-43(36-10-4,37-11-5)38-12-6)41(32,39-29-21-15-13-16-22-29)40-30-23-17-14-18-24-30/h13-18,21-24H,7-12,19-20,25-28H2,1-6H3
AWISONXQGVTOMA-UHFFFAOYSA-N
CCO[Si](CCCN(CCC[Si](OCC)(OCC)OCC)[P](=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)(OCC)OCC
C30H52NO9PSi2
null
null
8-(diphenoxyphosphoryl)-4,4,12,12-tetraethoxy-3,13-dioxa-8-aza-4,12-disilapentadecane
null
null
null
InChI=1S/C18H21NO2.ClH/c19-18(14-8-7-13-17(20)21,15-9-3-1-4-10-15)16-11-5-2-6-12-16;/h1-6,9-12H,7-8,13-14,19H2,(H,20,21);1H
AWIUQSZPFDUDPJ-UHFFFAOYSA-N
Cl.NC(CCCCC(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1
C18H22ClNO2
null
null
6-amino-6,6-diphenylhexanoic acid hydrochloride
null
null
null
InChI=1S/C40H64N12O14S2/c1-19(2)32(39(64)51-27(17-67)37(62)49-25(14-30(44)56)35(60)47-23(40(65)66)10-11-29(43)55)52-38(63)28(18-68)50-33(58)22(5-3-4-12-41)46-34(59)24(13-20-6-8-21(54)9-7-20)48-36(61)26(16-53)45-31(57)15-42/h6-9,19,22-28,32,53-54,67-68H,3-5,10-18,41-42H2,1-2H3,(H2,43,55)(H2,44,56)(H,45,57)(H,46,59)(H,47...
AWIYDCQDRJHCRS-KUDVIRNGSA-N
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C40H64N12O14S2
null
null
(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C16H19ClN2O2.ClH/c1-8(2)16(5)15(21)18-14(19-16)12-11(10(4)20)7-6-9(3)13(12)17;/h6-8H,1-5H3,(H,18,19,21);1H
AWIZSZNMAPKTGC-UHFFFAOYSA-N
Cl.CC(C)C1(C)NC(=NC1=O)C1=C(C=CC(C)=C1Cl)C(C)=O
C16H20Cl2N2O2
null
null
2-(6-acetyl-2-chloro-3-methylphenyl)-5-methyl-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-4-one hydrochloride
null
null
null
InChI=1S/C14H19NO3/c1-4-12(11-8-6-5-7-9-11)13(14(17)18-3)15-10(2)16/h5-9,12-13H,4H2,1-3H3,(H,15,16)/t12-,13+/m1/s1
AWJBXUAQFWXIPO-OLZOCXBDSA-N
CC[C@H](C1=CC=CC=C1)[C@@H](C(=O)OC)NC(=O)C
C14H19NO3
CCC(C1=CC=CC=C1)C(C(=O)OC)NC(=O)C
methyl (2S,3R)-2-acetamido-3-phenylpentanoate
methyl (2S,3R)-2-acetamido-3-phenylpentanoate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0002811","CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001189","intermediateNodes":["CHEMONTID:0000347",...
null
null
InChI=1S/C15H17ClF3N3O4/c1-2-25-14(24)22(13(23)21-6-4-3-5-7-21)26-12-9-10(15(17,18)19)8-11(16)20-12/h8-9H,2-7H2,1H3
AWJDWXDWFRWKHI-UHFFFAOYSA-N
CCOC(=O)N(OC1=CC(=CC(Cl)=N1)C(F)(F)F)C(=O)N1CCCCC1
C15H17ClF3N3O4
null
null
ethyl N-{[6-chloro-4-(trifluoromethyl)pyridin-2-yl]oxy}-N-(piperidine-1-carbonyl)carbamate
null
null
null
InChI=1S/C21H15BrClF6N3O/c1-11(31-19(33)13-4-2-3-5-16(13)22)6-18-17(23)7-12(8-30-18)32-9-14(20(24,25)26)15(10-32)21(27,28)29/h2-5,7-11H,6H2,1H3,(H,31,33)
AWJGGTGHVYNIJJ-UHFFFAOYSA-N
CC(CC1=NC=C(C=C1Cl)N1C=C(C(=C1)C(F)(F)F)C(F)(F)F)NC(=O)C1=C(Br)C=CC=C1
C21H15BrClF6N3O
null
null
N-(1-{5-[3,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-3-chloropyridin-2-yl}propan-2-yl)-2-bromobenzamide
null
null
null
InChI=1S/C14H8BrClN6O/c1-22-7-9(11(4-17)21-22)12-13(10(15)2-3-18-12)23-14-19-5-8(16)6-20-14/h2-3,5-7H,1H3
AWJGTXFUQWCRHJ-UHFFFAOYSA-N
CN1C=C(C(=N1)C#N)C1=C(OC2=NC=C(Cl)C=N2)C(Br)=CC=N1
C14H8BrClN6O
null
null
4-{4-bromo-3-[(5-chloropyrimidin-2-yl)oxy]pyridin-2-yl}-1-methyl-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C21H22Br2N2O2/c1-21(2,3)16-6-5-13(9-17(16)22)14(10-24)19-15(11-25-12-18(19)23)20-26-7-4-8-27-20/h5-6,9,11-12,14,20H,4,7-8H2,1-3H3
AWJJAXWQMCKQIM-UHFFFAOYSA-N
CC(C)(C)C1=C(Br)C=C(C=C1)C(C#N)C1=C(Br)C=NC=C1C1OCCCO1
C21H22Br2N2O2
null
null
2-(3-bromo-4-tert-butylphenyl)-2-[3-bromo-5-(1,3-dioxan-2-yl)pyridin-4-yl]acetonitrile
null
null
null
InChI=1S/C26H27F3N6O2S/c1-16(20-10-5-6-11-21(20)35-24(38-4)32-34(2)25(35)36)30-31-22(18-12-13-18)23(33-37-3)19-9-7-8-17(14-19)15-26(27,28)29/h5-11,14,18H,12-13,15H2,1-4H3/b30-16+,31-22+,33-23+
AWJKGICUWIHWRE-KFMYHJALSA-N
CO\N=C(\C(=N\N=C(/C)C1=C(C=CC=C1)N1C(=O)N(C)N=C1SC)\C1CC1)/C1=CC(CC(F)(F)F)=CC=C1
C26H27F3N6O2S
CON=C(C(=NN=C(C)C1=C(C=CC=C1)N1C(=O)N(C)N=C1SC)C1CC1)C1=CC(CC(F)(F)F)=CC=C1
null
4-{2-[(1E)-1-[(E)-2-[(2E)-1-cyclopropyl-2-(methoxyimino)-2-[3-(2,2,2-trifluoroethyl)phenyl]ethylidene]hydrazin-1-ylidene]ethyl]phenyl}-1-methyl-3-(methylsulfanyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C19H9Cl3FN3O/c20-12-1-2-14(16(21)8-12)10-5-11(7-13(23)6-10)19-25-18(26-27-19)15-3-4-24-9-17(15)22/h1-9H
AWJMXQPZFZTANL-UHFFFAOYSA-N
FC1=CC(=CC(=C1)C1=C(Cl)C=C(Cl)C=C1)C1=NC(=NO1)C1=CC=NC=C1Cl
C19H9Cl3FN3O
null
null
3-chloro-4-(5-{2',4'-dichloro-5-fluoro-[1,1'-biphenyl]-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
null
null
null
InChI=1S/C26H35BrOSi2/c1-7-23(20-13-9-8-10-14-20)26-24(21-15-11-16-22(27)19-21)17-12-18-25(26)28-30(5,6)29(2,3)4/h7-11,13-16,19,23-24H,1,12,17-18H2,2-6H3/t23-,24+/m1/s1
AWJVDLRDVNUBPH-RPWUZVMVSA-N
C[Si](C)(C)[Si](C)(C)OC1=C([C@H](C=C)C2=CC=CC=C2)[C@@H](CCC1)C1=CC(Br)=CC=C1
C26H35BrOSi2
null
null
1-{[(3S)-3-(3-bromophenyl)-2-[(1R)-1-phenylprop-2-en-1-yl]cyclohex-1-en-1-yl]oxy}-1,1,2,2,2-pentamethyldisilane
null
null
null
InChI=1S/C25H32FN3O5/c1-17(30)27-22-13-21(26)24(31-2)14-23(22)28-18-6-8-19(9-7-18)29-15-20(16-29)32-11-12-34-25-5-3-4-10-33-25/h6-9,13-14,20,25,28H,3-5,10-12,15-16H2,1-2H3,(H,27,30)
AWJZBBADDDYCBD-UHFFFAOYSA-N
COC1=CC(NC2=CC=C(C=C2)N2CC(C2)OCCOC2CCCCO2)=C(NC(C)=O)C=C1F
C25H32FN3O5
CC(=O)NC1=CC(=C(C=C1NC2=CC=C(C=C2)N3CC(C3)OCCOC4CCCCO4)OC)F
N-[5-fluoro-4-methoxy-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]anilino]phenyl]acetamide
N-{5-fluoro-4-methoxy-2-[(4-{3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl}phenyl)amino]phenyl}acetamide
null
{"ep":1,"us":1}
null
InChI=1S/C33H33F2N11O/c1-2-26-28-30(46(42-26)22-11-3-6-19(14-22)31-39-33(36)41-40-31)32(47)45(18-38-28)29-24(34)15-23(16-25(29)35)43-13-12-37-27(43)17-44(20-7-4-8-20)21-9-5-10-21/h3,6,11-16,18,20-21H,2,4-5,7-10,17H2,1H3,(H3,36,39,40,41)
AWJZDDFBMHSQCX-UHFFFAOYSA-N
CCC1=NN(C2=C1N=CN(C2=O)C1=C(F)C=C(C=C1F)N1C=CN=C1CN(C1CCC1)C1CCC1)C1=CC(=CC=C1)C1=NN=C(N)N1
C33H33F2N11O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(4-{2-[(dicyclobutylamino)methyl]-1H-imidazol-1-yl}-2,6-difluorophenyl)-3-ethyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C23H19ClF4N4O2S2/c1-4-35-19-7-5-6-17(32-22(33)31(3)29-30-32)14(19)11-34-18-10-16(24)13(9-15(18)23(26,27)28)20-8-12(2)21(25)36-20/h5-10H,4,11H2,1-3H3
AWJZEGCHJXLHFY-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=CC(C)=C(F)S2)C(Cl)=C1)C(F)(F)F
C23H19ClF4N4O2S2
null
null
1-(2-{[5-chloro-4-(5-fluoro-4-methylthiophen-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(ethylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H20F3N5OS/c1-13-8-19(27-11-14(13)2)16-9-17(22(25)26)21(10-18(16)24)33-12-15-6-4-5-7-20(15)31-23(32)30(3)28-29-31/h4-11,22H,12H2,1-3H3
AWJZIXFYPUSLPL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(F)=C2)C2=CC(C)=C(C)C=N2)C(F)F)C=CC=C1
C23H20F3N5OS
null
null
1-[2-({[2-(difluoromethyl)-4-(4,5-dimethylpyridin-2-yl)-5-fluorophenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H8ClN3O/c1-5(11)2-3-10-4-8-6(7)9-10/h4H,2-3H2,1H3
AWKACYIHFRHJIT-UHFFFAOYSA-N
CC(=O)CCN1C=NC(=N1)Cl
C6H8ClN3O
CC(=O)CCN1C=NC(=N1)Cl
4-(3-chloro-1,2,4-triazol-1-yl)butan-2-one
4-(3-chloro-1H-1,2,4-triazol-1-yl)butan-2-one
null
null
null
InChI=1S/C11H15NO2/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m1/s1
AWKDBHFQJATNBQ-SNVBAGLBSA-N
CCC1=CC=C(C=C1)C[C@H](C(=O)O)N
C11H15NO2
CCC1=CC=C(C=C1)CC(C(=O)O)N
(2R)-2-amino-3-(4-ethylphenyl)propanoic acid
(2R)-2-amino-3-(4-ethylphenyl)propanoic acid
{"alternativeParents":["CHEMONTID:0002551","CHEMONTID:0004145","CHEMONTID:0000188","CHEMONTID:0003899","CHEMONTID:0000503","CHEMONTID:0001166","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ca":1,"cz":2,"ep":2,"gb":1,"jp":2,"us":2}
null
InChI=1S/C25H19BrO3S/c1-2-28-25(27)21-22(17-9-5-3-6-10-17)29-23(18-11-7-4-8-12-18)24(21)30-20-15-13-19(26)14-16-20/h3-16H,2H2,1H3
AWKIALZVZIPYCF-UHFFFAOYSA-N
CCOC(=O)C1=C(OC(=C1SC1=CC=C(Br)C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C25H19BrO3S
null
null
ethyl 4-[(4-bromophenyl)sulfanyl]-2,5-diphenylfuran-3-carboxylate
null
null
null
InChI=1S/C25H30F2N4O2/c26-19-8-3-6-17(15-19)14-18-7-5-13-31(16-18)24(32)23-22(11-4-12-28-23)30-25(33)29-21-10-2-1-9-20(21)27/h1-3,6,8-10,15,18,22-23,28H,4-5,7,11-14,16H2,(H2,29,30,33)
AWKJBAOXUCHWNY-UHFFFAOYSA-N
FC1=CC=CC(CC2CCCN(C2)C(=O)C2NCCCC2NC(=O)NC2=C(F)C=CC=C2)=C1
C25H30F2N4O2
null
null
1-(2-fluorophenyl)-3-(2-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl)urea
null
null
null
InChI=1S/C26H30ClN7O/c1-15(2)33-24(35)19-13-30-25(31-18-7-6-17-12-28-9-8-16(17)10-18)32-23(19)34(33)21-11-22(26(3,4)5)29-14-20(21)27/h6-7,10-11,13-15,28H,8-9,12H2,1-5H3,(H,30,31,32)
AWKJBWYHIXOMPL-UHFFFAOYSA-N
CC(C)N1N(C2=NC(NC3=CC=C4CNCCC4=C3)=NC=C2C1=O)C1=C(Cl)C=NC(=C1)C(C)(C)C
C26H30ClN7O
CC(C)N1C(=O)C2=CN=C(N=C2N1C3=CC(=NC=C3Cl)C(C)(C)C)NC4=CC5=C(CNCC5)C=C4
1-(2-tert-butyl-5-chloropyridin-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
1-(2-tert-butyl-5-chloropyridin-4-yl)-2-(propan-2-yl)-6-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one
null
null
null
InChI=1S/C15H27O6P/c1-4-7-9-20-22(17,21-10-8-5-2)14-11-13(12-19-14)15(16)18-6-3/h11,14H,4-10,12H2,1-3H3
AWKKEHCPFFUAQY-UHFFFAOYSA-N
CCCCO[P](=O)(OCCCC)C1OCC(=C1)C(=O)OCC
C15H27O6P
null
null
ethyl 5-(dibutoxyphosphoryl)-2,5-dihydrofuran-3-carboxylate
null
null
null
InChI=1S/C23H22BrClF3N3O3/c1-5-13-10-14(20-19(23(26,27)28)21(25)31(3)30-20)12(2)9-18(13)34-11-15-16(24)7-6-8-17(15)29-22(32)33-4/h6-10H,5,11H2,1-4H3,(H,29,32)
AWKNXFQYAZUGLU-UHFFFAOYSA-N
CCC1=C(OCC2=C(NC(=O)OC)C=CC=C2Br)C=C(C)C(=C1)C1=NN(C)C(Cl)=C1C(F)(F)F
C23H22BrClF3N3O3
null
null
methyl N-[3-bromo-2-({4-[5-chloro-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-ethyl-5-methylphenoxy}methyl)phenyl]carbamate
null
null
null
InChI=1S/C25H23BrN2O4/c1-14-8-18(32-23-12-27-20-5-2-17(26)11-21(20)28-23)3-4-19(14)24-22(29)10-16(25(24)30)9-15-6-7-31-13-15/h2-5,8,11-12,15-16,29H,6-7,9-10,13H2,1H3
AWKOVTXQDRRTKK-UHFFFAOYSA-N
CC1=C(C=CC(OC2=NC3=C(C=CC(Br)=C3)N=C2)=C1)C1=C(O)CC(CC2CCOC2)C1=O
C25H23BrN2O4
null
null
2-{4-[(7-bromoquinoxalin-2-yl)oxy]-2-methylphenyl}-3-hydroxy-5-[(oxolan-3-yl)methyl]cyclopent-2-en-1-one
null
null
null
InChI=1S/C29H39NO2/c1-22(2)10-8-11-23(3)12-9-19-29(4)20-25-13-6-7-14-27(25)30(28(29)31)21-24-15-17-26(32-5)18-16-24/h6-7,10,13-18,23H,8-9,11-12,19-21H2,1-5H3/t23-,29-/m0/s1
AWKRQCKAJICVEE-IADCTJSHSA-N
COC1=CC=C(CN2C(=O)[C@@](C)(CCC[C@@H](C)CCC=C(C)C)CC3=CC=CC=C23)C=C1
C29H39NO2
null
null
(3S)-3-[(4R)-4,8-dimethylnon-7-en-1-yl]-1-[(4-methoxyphenyl)methyl]-3-methyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C11H16F3N3OS/c1-10(2,3)19-7-4-5-17(6-7)9-15-8(18-16-9)11(12,13)14/h7H,4-6H2,1-3H3
AWKSPJKQCCPJDG-UHFFFAOYSA-N
CC(C)(C)SC1CCN(C1)C1=NOC(=N1)C(F)(F)F
C11H16F3N3OS
CC(C)(C)SC1CCN(C1)C1=NOC(=N1)C(F)(F)F
null
3-[3-(tert-butylsulfanyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C20H25O2.C7H7O.Fe/c1-22-19-15-13-18(14-16-19)20(21)12-6-4-2-3-5-9-17-10-7-8-11-17;1-6(8)7-4-2-3-5-7;/h7-8,10-11,13-16H,2-6,9,12H2,1H3;2-5H,1H3;/q2*-1;+2
AWKTXEGUMOZBCA-UHFFFAOYSA-N
C1=CC(=CC=C1C(CCCCCCC[C-]12[CH]3=[CH]4[Fe++]13135678[CH]9=[CH]1[C-]3(C(=O)C)[CH]5=[CH]69)=O)OC.[CH]27=[CH]48 |c:0,2,4,21,30,38,t:16,(21.72,12.65,;23.05,13.41,;23.05,14.95,;21.72,15.72,;20.38,14.95,;20.38,13.41,;19.16,12.7,;17.93,13.41,;16.7,12.7,;15.47,13.41,;14.25,12.7,;13.02,13.41,;11.79,12.7,;10.56,13.41,;9.33,12.7,...
C27H32FeO3
C1=CC(=CC=C1C(CCCCCCC[C-]12[CH]3=[CH]4[Fe++]13135678[CH]9=[CH]1[C-]3(C(=O)C)[CH]5=[CH]69)=O)OC.[CH]27=[CH]48
null
6'-acetyl-6-[8-(4-methoxyphenyl)-8-oxooctyl]-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C53H33N7/c1-5-17-47-42(13-1)43-14-2-6-18-48(43)59(47)40-30-39(31-41(32-40)60-49-19-7-3-15-44(49)45-16-4-8-20-50(45)60)53-57-51(35-23-21-34(22-24-35)38-12-9-27-54-33-38)56-52(58-53)37-25-26-46-36(29-37)11-10-28-55-46/h1-33H
AWKUVVVTZDLNTK-UHFFFAOYSA-N
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC(=CC(=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=NC(=NC(=N1)C1=CC2=C(C=C1)N=CC=C2)C1=CC=C(C=C1)C1=CN=CC=C1
C53H33N7
null
null
9-[3-(9H-carbazol-9-yl)-5-{4-[4-(pyridin-3-yl)phenyl]-6-(quinolin-6-yl)-1,3,5-triazin-2-yl}phenyl]-9H-carbazole
null
null
null
InChI=1S/C18H19FN4O3/c1-10-2-3-11(19)8-14(10)16-21-9-15(18(25)26)17(24)23(16)13-6-4-12(22-20)5-7-13/h2-3,8-9,13H,4-7,20H2,1H3,(H,25,26)
AWKUWFIADUCRML-UHFFFAOYSA-N
CC1=C(C=C(F)C=C1)C1=NC=C(C(O)=O)C(=O)N1C1CCC(CC1)=NN
C18H19FN4O3
null
null
2-(5-fluoro-2-methylphenyl)-1-(4-hydrazinylidenecyclohexyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C18H22FN3O6/c1-18(17(24)20-12-7-15(27-9-12)16(23)22-26-3)8-14(21-28-18)10-4-11(19)6-13(5-10)25-2/h4-6,12,15H,7-9H2,1-3H3,(H,20,24)(H,22,23)
AWKVFXCIMSDCKK-UHFFFAOYSA-N
CONC(=O)C1CC(CO1)NC(=O)C1(C)CC(=NO1)C1=CC(OC)=CC(F)=C1
C18H22FN3O6
null
null
3-(3-fluoro-5-methoxyphenyl)-N-[5-(methoxycarbamoyl)oxolan-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C11H9N3OS/c12-7-4-8-14-11(16)15-10(13-14)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
AWKXTIMVPYQXFM-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NN(C(=S)O2)CCC#N
C11H9N3OS
C1=CC=C(C=C1)C2=NN(C(=S)O2)CCC#N
3-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propanenitrile
3-(5-phenyl-2-sulfanylidene-2,3-dihydro-1,3,4-oxadiazol-3-yl)propanenitrile
null
null
null
InChI=1S/C22H16N4O6/c1-13-6-8-17-15(11-13)20(16-5-3-4-10-23-16)21(32-2)22(27)24(17)18-9-7-14(25(28)29)12-19(18)26(30)31/h3-12H,1-2H3
AWKYJICFZONULE-UHFFFAOYSA-N
COC1=C(C2=CC=CC=N2)C2=CC(C)=CC=C2N(C1=O)C1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O
C22H16N4O6
null
null
1-(2,4-dinitrophenyl)-3-methoxy-6-methyl-4-(pyridin-2-yl)-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/2H3N.2H3P.Ru.2HS/h4*1H3;;2*1H/q;;;;+2;2*-1
AWLAAISHCWLHIE-UHFFFAOYSA-N
[NH3][Ru++]([NH3])([PH3])([PH3])([SH-])[SH-]
H14N2P2RuS2
null
null
null
null
null
null
InChI=1S/C19H15ClF3N5O3S2/c1-2-33(30,31)17-16(25-14-4-3-13(19(21,22)23)26-28(14)17)27-8-11(20)12(7-15(27)29)32-10-18(9-24)5-6-18/h3-4,7-8H,2,5-6,10H2,1H3
AWLAFLIDNWYEHY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(F)(F)F)N1C=C(Cl)C(SCC2(CC2)C#N)=CC1=O
C19H15ClF3N5O3S2
null
null
1-[({5-chloro-1-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-2-oxo-1,2-dihydropyridin-4-yl}sulfanyl)methyl]cyclopropane-1-carbonitrile
null
null
null