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E0N
E0N
Name:(2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid
Formula:C18 H23 Cl N2 O3
SMILES:CN1[CH](Cc2cc(Cl)ccc12)C(=O)N[CH](C3CCCCC3)C(O)=O
InChi:InChI=1S/C18H23ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6,10H2,1H3,(H,20,22)(H,23,24)/t15-,16-/m1/s1
Definition date:2018-02-08
Last modified:2019-08-16
Release date:2019-08-21
Identifier:(2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid
E0Q
E0Q
Name:2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid
Formula:C12 H12 Cl N O4
SMILES:Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl
InChi:InChI=1S/C12H12ClNO4/c1-6-3-8-12(7(2)11(6)13)14(4-10(16)17)9(15)5-18-8/h3H,4-5H2,1-2H3,(H,16,17)
Definition date:2018-02-08
Last modified:2019-08-16
Release date:2019-08-21
Identifier:2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid
E0T
E0T
Name:5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid
Formula:C11 H6 Cl2 O3
SMILES:OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl
InChi:InChI=1S/C11H6Cl2O3/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H,(H,14,15)
Definition date:2018-02-08
Last modified:2019-08-16
Release date:2019-08-21
Identifier:5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid
E1W
E1W
Name:6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one
Formula:C12 H12 Cl N5 O2
SMILES:Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl
InChi:InChI=1S/C12H12ClN5O2/c1-6-3-8-12(7(2)11(6)13)18(10(19)5-20-8)4-9-14-16-17-15-9/h3H,4-5H2,1-2H3,(H,14,15,16,17)
Definition date:2018-02-11
Last modified:2019-08-16
Release date:2019-08-21
Identifier:6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one
G1Z
G1Z
Name:8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Formula:C14 H14 F3 N3 O2 S
SMILES:ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F
InChi:InChI=1S/C14H14F3N3O2S/c15-14(16,17)8-6-9-11(10(7-8)19-22)23-13(18-12(9)21)20-4-2-1-3-5-20/h6-7,19,22H,1-5H2
Definition date:2018-08-22
Last modified:2019-08-13
Release date:2018-09-19
Identifier:8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
LRB
LRB
Name:LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)
Formula:C50 H57 N7 O Ru
SMILES:O=C(NC3C1CC2CC(C1)CC3C2)CCCCCCCCc%12cc%11c4n(ccc(c4)C)[Ru+2]7%10(n5ccccc5c6ccccn67)(n8ccccc8c9ccccn9%10)n%11cc%12
InChi:InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23
Definition date:1999-10-06
Last modified:2019-08-13
Identifier:bis[1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~][9-(4'-methyl-1H,1'H-2,2'-bipyridin-4-yl-kappa~2~N~1~,N~1'~)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]nonanamidato(2-)]ruthenium(2+)
FW2
FW2
Name:L-2-keto-3deoxy-gluconate
Formula:C6 H10 O6
SMILES:OC[CH](O)[CH](O)CC(=O)C(O)=O
InChi:InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m1/s1
Definition date:2018-08-01
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(4~{R},5~{S})-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
FWK
FWK
Name:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol
Formula:C11 H15 N5 O3
SMILES:CC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C11H15N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Definition date:2018-08-04
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol
KYJ
KYJ
Name:(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:C26 H20 N4 O4
SMILES:NC(=O)c1cccc2c1OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3)n4)cc5
InChi:InChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
KYM
KYM
Name:(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:C25 H21 N5 O4
SMILES:O=C(c1ccc(cc1)C=C2/Oc3c(cccc3C2=O)C(=O)N)N6Cc5nnc(C4CC4)n5CC6
InChi:InChI=1S/C25H21N5O4/c26-23(32)18-3-1-2-17-21(31)19(34-22(17)18)12-14-4-6-16(7-5-14)25(33)29-10-11-30-20(13-29)27-28-24(30)15-8-9-15/h1-7,12,15H,8-11,13H2,(H2,26,32)/b19-12-
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
KYP
KYP
Name:3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
Formula:C25 H23 N5 O4
SMILES:O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N)N4CCN(CC4)c5ncccn5
InChi:InChI=1S/C25H23N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,31H,11-15H2,(H2,26,32)
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
KYV
KYV
Name:2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
Formula:C28 H25 N5 O4
SMILES:N3(CCN(c1nc2c(n1)cccc2)CC3)C(c6ccc(Cc5c(O)c4cccc(C(=O)N)c4o5)cc6)=O
InChi:InChI=1S/C28H25N5O4/c29-26(35)20-5-3-4-19-24(34)23(37-25(19)20)16-17-8-10-18(11-9-17)27(36)32-12-14-33(15-13-32)28-30-21-6-1-2-7-22(21)31-28/h1-11,34H,12-16H2,(H2,29,35)(H,30,31)
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
KYY
KYY
Name:2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
Formula:C17 H12 F N5 O3
SMILES:c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4
InChi:InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23)
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
L8W
L8W
Name: (+)-JD1
Formula:C29 H17 Cl Fe N5 O S
SMILES:[Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6
InChi:InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18
Definition date:2019-07-30
Last modified:2019-08-09
Release date:2019-08-14
H55
H55
Name:3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
Formula:C10 H13 N9 O
SMILES:O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C
InChi:InChI=1S/C10H13N9O/c1-19-3-4(2-15-19)5-7(11)17-8(12)6(16-5)9(20)18-10(13)14/h2-3H,1H3,(H4,11,12,17)(H4,13,14,18,20)
Definition date:2018-08-14
Last modified:2019-08-09
Release date:2019-08-14
Identifier:3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
H95
H95
Name:(2~{S},5~{R})-hexane-2,5-diol
Formula:C6 H14 O2
SMILES:C[CH](O)CC[CH](C)O
InChi:InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+
Definition date:2018-11-30
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(2~{S},5~{R})-hexane-2,5-diol
KAZ
KAZ
Name:2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Formula:C27 H29 N3 O3
SMILES:CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O
InChi:InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)
Definition date:2019-05-08
Last modified:2019-08-09
Release date:2019-08-14
Identifier:2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
KJY
KJY
Name:2,4-dihydroxy-3,6-dimethylbenzaldehyde
Formula:C9 H10 O3
SMILES:Cc1cc(c(c(O)c1C=O)C)O
InChi:InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3
Definition date:2018-12-19
Last modified:2019-08-09
Release date:2019-08-14
Identifier:2,4-dihydroxy-3,6-dimethylbenzaldehyde
9U3
9U3
Name:N,N,N',N'-tetramethylethane-1,2-diamine
Formula:C6 H16 N2
SMILES:CN(C)CCN(C)C
InChi:InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3
Definition date:2018-07-31
Last modified:2019-08-09
Release date:2019-08-14
Identifier:N~1~,N~1~,N~2~,N~2~-tetramethylethane-1,2-diamine
9WO
9WO
Name:N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide
Formula:C22 H22 N6 O
SMILES:c2c1ccccc1nc2C(NC3CCCN(C3)c4cc(nn4)c5ccncc5)=O
InChi:InChI=1S/C22H22N6O/c29-22(20-12-16-4-1-2-6-18(16)25-20)24-17-5-3-11-28(14-17)21-13-19(26-27-21)15-7-9-23-10-8-15/h1-2,4,6-10,12-13,17,25H,3,5,11,14H2,(H,24,29)(H,26,27)/t17-/m0/s1
Definition date:2018-08-22
Last modified:2019-08-09
Release date:2019-08-14
Identifier:N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide
A8U
A8U
Name:propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
Formula:C28 H32 N4 O3
SMILES:CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5
InChi:InChI=1S/C28H32N4O3/c1-3-16-35-27(34)32-15-14-31(18-19(32)2)26(33)22-5-4-21-8-11-24(30-25(21)17-22)20-6-9-23(10-7-20)28(29)12-13-28/h4-11,17,19H,3,12-16,18,29H2,1-2H3/t19-/m1/s1
Definition date:2018-10-20
Last modified:2019-08-09
Release date:2019-08-14
Identifier:propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
JKN
JKN
Name:6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
Formula:C17 H14 F2 N2 O2
SMILES:CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2
InChi:InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22)
Definition date:2019-03-08
Last modified:2019-08-09
Release date:2019-08-14
Identifier:6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
SYT
SYT
Name:(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium
Formula:C20 H20 N O4
SMILES:C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c5)OCO6
InChi:InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1
Definition date:2019-05-29
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium
D6X
D6X
Name:N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
Formula:C18 H18 N6
SMILES:Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
InChi:InChI=1S/C18H18N6/c1-12-11-13(2)24-18(20-12)22-17(23-24)9-10-19-16-8-7-14-5-3-4-6-15(14)21-16/h3-8,11H,9-10H2,1-2H3,(H,19,21)
Definition date:2019-07-12
Last modified:2019-08-09
Release date:2019-08-14
Identifier:~{N}-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
D79
D79
Name:4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
Formula:C18 H16 N8 O
SMILES:Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
InChi:InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9,27H,5-6H2,1-2H3
Definition date:2019-07-12
Last modified:2019-08-09
Release date:2019-08-14
Identifier:4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol

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