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RH5
RH5
Name:4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
Formula:C21 H20 B N3 O3
SMILES:NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
InChi:InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m1/s1
Definition date:2019-08-16
Last modified:2019-09-20
Release date:2019-09-25
Identifier:4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
MWJ
MWJ
Name:4-bromo-2-methylphenol
Formula:C7 H7 Br O
SMILES:c1cc(cc(C)c1O)Br
InChi:InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
Definition date:2019-04-23
Last modified:2019-09-20
Release date:2019-09-25
Identifier:4-bromo-2-methylphenol
N0D
N0D
Name:2,4-dimethylphenol
Formula:C8 H10 O
SMILES:Cc1cc(C)ccc1O
InChi:InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
Definition date:2019-04-26
Last modified:2019-09-20
Release date:2019-09-25
Identifier:2,4-dimethylphenol
M7D
M7D
Name:N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C21 H17 F N6 O
SMILES:C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O
InChi:InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
Definition date:2019-03-26
Last modified:2019-09-20
Release date:2019-09-25
Identifier:N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
JUY
JUY
Name:(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid
Formula:C25 H25 N5 O4 S
SMILES:C(C(NCCC(C(=O)O)NC(c2sc1c(cccc1)n2)=O)=O)CCCc3ccc4c(n3)nccc4
InChi:InChI=1S/C25H25N5O4S/c31-21(10-4-1-7-17-12-11-16-6-5-14-27-22(16)28-17)26-15-13-19(25(33)34)29-23(32)24-30-18-8-2-3-9-20(18)35-24/h2-3,5-6,8-9,11-12,14,19H,1,4,7,10,13,15H2,(H,26,31)(H,29,32)(H,33,34)/t19-/m0/s1
Definition date:2018-09-25
Last modified:2019-09-20
Release date:2019-09-25
Identifier:(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid
L8J
L8J
Name:[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:C10 H8 Br2 N O4 P
SMILES:c1(cc(Br)c2c(c1)NC(C=C2CP(O)(O)=O)=O)Br
InChi:InChI=1S/C10H8Br2NO4P/c11-6-2-7(12)10-5(4-18(15,16)17)1-9(14)13-8(10)3-6/h1-3H,4H2,(H,13,14)(H2,15,16,17)
Definition date:2019-02-12
Last modified:2019-09-20
Release date:2019-09-25
Identifier:[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
LH2
LH2
Name:4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide
Formula:C16 H18 B N3 O2
SMILES:NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O2)cc1
InChi:InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1
Definition date:2019-08-15
Last modified:2019-09-20
Release date:2019-09-25
Identifier:4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide
LH5
LH5
Name:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
Formula:C21 H20 B N3 O3
SMILES:NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
InChi:InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m0/s1
Definition date:2019-08-15
Last modified:2019-09-20
Release date:2019-09-25
Identifier:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
LH8
LH8
Name:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
Formula:C15 H15 B N2 O2
SMILES:NC(=N)c1ccc(cc1)[CH]2Cc3ccccc3B(O)O2
InChi:InChI=1S/C15H15BN2O2/c17-15(18)11-7-5-10(6-8-11)14-9-12-3-1-2-4-13(12)16(19)20-14/h1-8,14,19H,9H2,(H3,17,18)/t14-/m0/s1
Definition date:2019-08-15
Last modified:2019-09-20
Release date:2019-09-25
Identifier:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
FE8
FE8
Name:(10~{S},14~{R},17~{S})-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide
Formula:C33 H46 N8 O5 S
SMILES:NC(=N)NCCC[CH]1NC(=O)C[CH]2CCCN2C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[CH](NC1=O)C(N)=O
InChi:InChI=1S/C33H46N8O5S/c34-31(45)28-21-47-20-25-10-4-2-8-23(25)17-40(16-22-7-1-3-9-24(22)19-42)18-30(44)41-14-6-11-26(41)15-29(43)38-27(32(46)39-28)12-5-13-37-33(35)36/h1-4,7-10,26-28,42H,5-6,11-21H2,(H2,34,45)(H,38,43)(H,39,46)(H4,35,36,37)/t26-,27+,28+/m0/s1
Definition date:2018-06-25
Last modified:2019-09-20
Release date:2019-09-25
Identifier:(10~{S},14~{R},17~{S})-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide
9KX
9KX
Name:(2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one
Formula:C27 H38 O3
SMILES:OC1CC(/CC(C/1=C)O)=C/C=C3/C2C(C(CC2)C(C)C(=O)C=C[C@H]=CC)(CCC3)C
InChi:InChI=1S/C27H38O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-7,10-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,10-7+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1
Definition date:2018-05-22
Last modified:2019-09-17
Release date:2018-07-18
Identifier:(2S,4E,6E)-2-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]octa-4,6-dien-3-one
G4E
G4E
Name:~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
Formula:C21 H19 N5 O
SMILES:Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
InChi:InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)
Definition date:2018-08-24
Last modified:2019-09-13
Release date:2019-09-18
Identifier:~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
G7Z
G7Z
Name:3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-~{N}-methyl-propanamide
Formula:C8 H12 N2 O3
SMILES:CNC(=O)CCN1C(=O)CCC1=O
InChi:InChI=1S/C8H12N2O3/c1-9-6(11)4-5-10-7(12)2-3-8(10)13/h2-5H2,1H3,(H,9,11)
Definition date:2018-09-05
Last modified:2019-09-13
Release date:2019-09-18
Identifier:3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-~{N}-methyl-propanamide
L0Z
L0Z
Name:4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
Formula:C36 H38 N6 O2
SMILES:CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3
InChi:InChI=1S/C36H38N6O2/c1-23-28(7-6-8-30(23)40-34(43)25-13-15-27(16-14-25)36(2,3)4)32-29-21-31(39-33(29)38-22-37-32)24-9-11-26(12-10-24)35(44)42-19-17-41(5)18-20-42/h6-16,21-22H,17-20H2,1-5H3,(H,40,43)(H,37,38,39)
Definition date:2019-07-12
Last modified:2019-09-13
Release date:2019-09-18
Identifier:4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
GSR
GSR
Name:2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
Formula:C18 H22 N5 O8 P
SMILES:O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12-,13+,14+/m0/s1
Definition date:1999-07-08
Last modified:2019-09-13
Identifier:2'-deoxy-N-[(1R)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)
GSS
GSS
Name:2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
Formula:C18 H22 N5 O8 P
SMILES:O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12+,13-,14-/m1/s1
Definition date:1999-07-08
Last modified:2019-09-13
Identifier:2'-deoxy-N-[(1S)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)
OKP
OKP
Name:{5-[(3-aminopropyl)amino]pentyl}boronic acid
Formula:C8 H21 B N2 O2
SMILES:C(B(O)O)CCCCNCCCN
InChi:InChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2
Definition date:2019-06-26
Last modified:2019-09-13
Release date:2019-09-18
Identifier:{5-[(3-aminopropyl)amino]pentyl}boronic acid
OKS
OKS
Name:8-amino-N-hydroxyoctanamide
Formula:C8 H18 N2 O2
SMILES:C(CCCCCCC(=O)NO)N
InChi:InChI=1S/C8H18N2O2/c9-7-5-3-1-2-4-6-8(11)10-12/h12H,1-7,9H2,(H,10,11)
Definition date:2019-06-27
Last modified:2019-09-13
Release date:2019-09-18
Identifier:8-amino-N-hydroxyoctanamide
OQ1
OQ1
Name:(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula:C9 H14 F2 N2 O3 S
SMILES:C1(O)C(C(F)F)OC2C(C1O)N=C(S2)NCC
InChi:InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1
Definition date:2019-07-02
Last modified:2019-09-13
Release date:2019-09-18
Identifier:(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
9X9
9X9
Name:3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:C11 H13 N9 O2
SMILES:COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N
InChi:InChI=1S/C11H13N9O2/c1-22-11-16-2-4(3-17-11)5-7(12)19-8(13)6(18-5)9(21)20-10(14)15/h2-3H,1H3,(H4,12,13,19)(H4,14,15,20,21)
Definition date:2018-08-22
Last modified:2019-09-13
Release date:2019-09-18
Identifier:3,5-bis(azanyl)-~{N}-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
9XC
9XC
Name:3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:C12 H15 N9 O3
SMILES:COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N
InChi:InChI=1S/C12H15N9O3/c1-23-10-4(3-17-12(21-10)24-2)5-7(13)19-8(14)6(18-5)9(22)20-11(15)16/h3H,1-2H3,(H4,13,14,19)(H4,15,16,20,22)
Definition date:2018-08-22
Last modified:2019-09-13
Release date:2019-09-18
Identifier:3,5-bis(azanyl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
9XF
9XF
Name:3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide
Formula:C14 H13 N7 O2
SMILES:NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3ccccc3c2
InChi:InChI=1S/C14H13N7O2/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
Definition date:2018-08-22
Last modified:2019-09-13
Release date:2019-09-18
Identifier:3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide
FU8
FU8
Name:dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)
Formula:C7 H4 Fe2 N2 O3 S2
SMILES:O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
InChi:InChI=1S/C2H4S2.2CN.3CO.2Fe/c3-1-2-4
Definition date:2018-07-27
Last modified:2019-09-13
Release date:2019-09-18
M96
M96
Name:(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:C7 H14 O5
SMILES:OC[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
Definition date:2018-03-06
Last modified:2019-09-13
Release date:2019-09-18
Identifier:(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
JQB
JQB
Name:5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:C18 H14 N6 O
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N
InChi:InChI=1S/C18H14N6O/c19-9-14-16(22-23-17(14)20)12-4-3-11-5-7-24(15(11)8-12)10-13-2-1-6-21-18(13)25/h1-8H,10H2,(H,21,25)(H3,20,22,23)
Definition date:2019-03-19
Last modified:2019-09-13
Release date:2019-09-18
Identifier:5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

224572

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