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DEJ
DEJ
Name:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Formula:C28 H39 N5 O3 S
SMILES:CC(NC(CSCC(Cc1cnc2c1cccc2)NC(OC(C)(C)C)=O)C(=O)NCc3cccnc3)C
InChi:InChI=1S/C28H39N5O3S/c1-19(2)32-25(26(34)31-15-20-9-8-12-29-14-20)18-37-17-22(33-27(35)36-28(3,4)5)13-21-16-30-24-11-7-6-10-23(21)24/h6-12,14,16,19,22,25,30,32H,13,15,17-18H2,1-5H3,(H,31,34)(H,33,35)/t22-,25-/m0/s1
Definition date:2017-10-25
Last modified:2017-12-08
Release date:2017-12-13
Identifier:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
DEV
DEV
Name:tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Formula:C29 H36 N4 O3 S
SMILES:c1c(cccc1)NC(C(NCc2cnccc2)=O)CSCC(Cc3ccccc3)NC(OC(C)(C)C)=O
InChi:InChI=1S/C29H36N4O3S/c1-29(2,3)36-28(35)33-25(17-22-11-6-4-7-12-22)20-37-21-26(32-24-14-8-5-9-15-24)27(34)31-19-23-13-10-16-30-18-23/h4-16,18,25-26,32H,17,19-21H2,1-3H3,(H,31,34)(H,33,35)/t25-,26+/m0/s1
Definition date:2017-10-25
Last modified:2017-12-08
Release date:2017-12-13
Identifier:tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
DJ1
DJ1
Name:tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate
Formula:C30 H41 N5 O3 S
SMILES:C4(NC(C(=O)NCc1cccnc1)CSCC(Cc2cnc3c2cccc3)NC(=O)OC(C)(C)C)CCCC4
InChi:InChI=1S/C30H41N5O3S/c1-30(2,3)38-29(37)35-24(15-22-18-32-26-13-7-6-12-25(22)26)19-39-20-27(34-23-10-4-5-11-23)28(36)33-17-21-9-8-14-31-16-21/h6-9,12-14,16,18,23-24,27,32,34H,4-5,10-11,15,17,19-20H2,1-3H3,(H,33,36)(H,35,37)/t24-,27-/m0/s1
Definition date:2017-10-25
Last modified:2017-12-08
Release date:2017-12-13
Identifier:tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate
N2N
N2N
Name:dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
Formula:C26 H31 Cl2 N3 O8 Pt
SMILES:COc6cc(C4c1c(cc2c(c1)OCO2)C(NC(CCC3N[Pt](Cl)(Cl)NC3)=O)C5COC(C45)=O)cc(c6O)OC
InChi:InChI=1S/C26H31N3O8.2ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27
Definition date:2017-01-23
Last modified:2017-12-06
Release date:2017-08-23
Identifier:dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
N2R
N2R
Name:dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
Formula:C26 H31 Cl2 N3 O8 Pt
SMILES:Cl[Pt]6(Cl)NCC(CCC(NC2c5c(C(c1cc(OC)c(c(c1)OC)O)C3C2COC3=O)cc4OCOc4c5)=O)N6
InChi:InChI=1S/C26H31N3O8.2ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27
Definition date:2016-09-15
Last modified:2017-12-06
Release date:2017-08-23
Identifier:dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
N2S
N2S
Name:chloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
Formula:C26 H31 Cl N3 O8 Pt
SMILES:Cl[Pt]6NCC(CCC(NC2c5c(C(c1cc(OC)c(c(c1)OC)O)C3C2COC3=O)cc4OCOc4c5)=O)N6
InChi:InChI=1S/C26H31N3O8.ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27
Definition date:2016-09-15
Last modified:2017-12-06
Release date:2017-08-23
Identifier:chloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
N2W
N2W
Name:chloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
Formula:C26 H31 Cl N3 O8 Pt
SMILES:COc1c(c(cc(c1)C2C6C(C(c4c2cc3c(OCO3)c4)NC(=O)CCC5CN[Pt](Cl)N5)COC6=O)OC)O
InChi:InChI=1S/C26H31N3O8.ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27
Definition date:2017-01-25
Last modified:2017-12-06
Release date:2017-08-23
Identifier:chloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
QQZ
QQZ
Name:phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
Formula:C7 H10 B N6 O7 P S
SMILES:OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P](O)(O)=O
InChi:InChI=1S/C7H10BN6O7PS/c15-8(21-22(16,17)18)4-10-23(19,20)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15H,4H2,(H2,16,17,18)(H,11,12,13,14)
Definition date:2017-07-05
Last modified:2017-12-01
Release date:2017-12-06
Identifier:phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
WUP
WUP
Name:5,15-Diphenylporphyrin containing FE
Formula:C32 H20 Fe N4
SMILES:[Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8
InChi:InChI=1S/C32H20N4.Fe/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24
Definition date:2017-05-17
Last modified:2017-12-01
Release date:2017-12-06
ZCW
ZCW
Name:2-(1H-indol-3-yl)ethanol
Formula:C10 H11 N O
SMILES:OCCc2c1ccccc1nc2
InChi:InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
Definition date:2012-12-17
Last modified:2017-12-01
Release date:2017-12-06
Identifier:2-(1H-indol-3-yl)ethanol
WVP
WVP
Name:5,15-Bisethynyl-10,20-diphenylporphyrin containing FE
Formula:C36 H20 Fe N4
SMILES:C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
InChi:InChI=1S/C36H20N4.Fe/c1-3-25-27-15-19-31(37-27)35(23-11-7-5-8-12-23)33-21-17-29(39-33)26(4-2)30-18-22-34(40-30)36(24-13-9-6-10-14-24)32-20-16-28(25)38-32
Definition date:2017-05-19
Last modified:2017-12-01
Release date:2017-12-06
WXP
WXP
Name:5,10,15-Triphenylporphyrin cpntaining FE
Formula:C38 H24 Fe N4
SMILES:[Fe]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8)c9ccccc9
InChi:InChI=1S/C38H24N4.Fe/c1-4-10-25(11-5-1)36-30-18-16-28(39-30)24-29-17-19-31(40-29)37(26-12-6-2-7-13-26)33-21-23-35(42-33)38(27-14-8-3-9-15-27)34-22-20-32(36)41-34
Definition date:2017-05-19
Last modified:2017-12-01
Release date:2017-12-06
WYP
WYP
Name:5-Ethynyl-10,20-diphenylporphyrin containing FE
Formula:C34 H20 Fe N4
SMILES:C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
InChi:InChI=1S/C34H20N4.Fe/c1-2-26-27-17-19-31(37-27)33(22-9-5-3-6-10-22)29-15-13-24(35-29)21-25-14-16-30(36-25)34(23-11-7-4-8-12-23)32-20-18-28(26)38-32
Definition date:2017-05-19
Last modified:2017-12-01
Release date:2017-12-06
RCH
RCH
Name:N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide
Formula:C32 H31 N3 O5 S
SMILES:Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N[S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C
InChi:InChI=1S/C32H31N3O5S/c1-18-14-20(30(37)34-31(2,3)4)16-21(33-18)10-8-19-9-12-24-26(15-19)40-29-27(24)28(36)23-13-11-22(35-41(7,38)39)17-25(23)32(29,5)6/h9,11-17,35H,1-7H3,(H,34,37)
Definition date:2016-12-06
Last modified:2017-12-01
Release date:2017-12-06
Identifier:~{N}-~{tert}-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide
M1Y
M1Y
Name:(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol
Formula:C10 H15 N2 O9 P
SMILES:CN2C(=O)NC(=O)C(C1C(O)C(O)C(COP(=O)(O)O)O1)=C2
InChi:InChI=1S/C10H15N2O9P/c1-12-2-4(9(15)11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6+,7-,8+/m1/s1
Definition date:2017-09-13
Last modified:2017-12-01
Release date:2017-12-06
Identifier:(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol
83L
83L
Name:10,20-Diphenyl-5,15-diaza-porphyrin containing FE
Formula:C30 H18 Fe N6
SMILES:[Fe]1[N]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4
InChi:InChI=1S/C30H18N6.Fe/c1-3-7-19(8-4-1)29-21-11-15-25(31-21)35-27-17-13-23(33-27)30(20-9-5-2-6-10-20)24-14-18-28(34-24)36-26-16-12-22(29)32-26
Definition date:2017-03-31
Last modified:2017-12-01
Release date:2017-12-06
87O
87O
Name:phosphono hexadecanoate
Formula:C16 H33 O5 P
SMILES:CCCCCCCCCCCCCCCC(=O)O[P](O)(O)=O
InChi:InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)
Definition date:2017-05-02
Last modified:2017-12-01
Release date:2017-12-06
Identifier:phosphono hexadecanoate
7KD
7KD
Name:~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
Formula:C20 H21 F3 N8 O3 S
SMILES:CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](C)(=O)=O)n2)C(F)(F)F)cc1
InChi:InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
Definition date:2016-11-04
Last modified:2017-12-01
Release date:2017-12-06
Identifier:~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
6DL
6DL
Name:5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
Formula:C14 H9 Br F N3 O3
SMILES:Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F
InChi:InChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)
Definition date:2016-03-30
Last modified:2017-12-01
Release date:2017-12-06
Identifier:3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazol-5-one
9O4
9O4
Name:(3R,5R)-5-(6-amino-9H-purin-9-yl)oxolan-3-yl dihydrogen phosphate
Formula:C9 H12 N5 O5 P
SMILES:c3nc1c(ncn1C2CC(OP(O)(=O)O)CO2)c(N)n3
InChi:InChI=1S/C9H12N5O5P/c10-8-7-9(12-3-11-8)14(4-13-7)6-1-5(2-18-6)19-20(15,16)17/h3-6H,1-2H2,(H2,10,11,12)(H2,15,16,17)/t5-,6-/m1/s1
Definition date:2017-05-19
Last modified:2017-12-01
Release date:2017-12-06
Identifier:(3R,5R)-5-(6-amino-9H-purin-9-yl)oxolan-3-yl dihydrogen phosphate
9O7
9O7
Name:[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
Formula:C9 H14 N5 O12 P3
SMILES:Nc1ncnc2n(cnc12)[CH]3OC[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3O
InChi:InChI=1S/C9H14N5O12P3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-23-9)24-28(19,20)26-29(21,22)25-27(16,17)18/h2-4,6,9,15H,1H2,(H,19,20)(H,21,22)(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1
Definition date:2017-05-19
Last modified:2017-12-01
Release date:2017-12-06
Identifier:[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
9T8
9T8
Name:3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium
Formula:C8 H21 N3 O
SMILES:C[NH+](C)CCCNC(=O)CC[NH3+]
InChi:InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2
Definition date:2017-07-10
Last modified:2017-12-01
Release date:2017-12-06
Identifier:3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium
9TK
9TK
Name:1-methylimidazole-2-carboxylic acid
Formula:C5 H6 N2 O2
SMILES:Cn1ccnc1C(O)=O
InChi:InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)
Definition date:2017-07-11
Last modified:2017-12-01
Release date:2017-12-06
Identifier:1-methylimidazole-2-carboxylic acid
9U2
9U2
Name:5-propan-2-yl-1,3-thiazole-4-carbaldehyde
Formula:C7 H9 N O S
SMILES:CC(C)c1scnc1C=O
InChi:InChI=1S/C7H9NOS/c1-5(2)7-6(3-9)8-4-10-7/h3-5H,1-2H3
Definition date:2017-07-12
Last modified:2017-12-01
Release date:2017-12-06
Identifier:5-propan-2-yl-1,3-thiazole-4-carbaldehyde
A0V
A0V
Name:1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
Formula:C4 H7 B N3 O7 P
SMILES:C(B(OP(O)(O)=O)O)n1nnc(c1)C(O)=O
InChi:InChI=1S/C4H7BN3O7P/c9-4(10)3-1-8(7-6-3)2-5(11)15-16(12,13)14/h1,11H,2H2,(H,9,10)(H2,12,13,14)
Definition date:2017-07-05
Last modified:2017-12-01
Release date:2017-12-06
Identifier:1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

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