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Z1I
Z1I
Name:(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
Formula:C21 H31 Cl F N5 O2
SMILES:CC1CN(CC(C)N1C)C(=O)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C21H31ClFN5O2/c1-13-9-27(10-14(2)26(13)3)21(30)28-11-15(8-24)6-16(12-28)20(29)25-17-4-5-18(22)19(23)7-17/h4-5,7,13-16H,6,8-12,24H2,1-3H3,(H,25,29)/t13-,14+,15-,16-/m0/s1
Definition date:2023-03-06
Last modified:2023-06-02
Release date:2023-06-07
Identifier:(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
XV0
XV0
Name:2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
Formula:C23 H16 N6 O
SMILES:N#Cc1ccc(cc1)Nc1nc(ccn1)C(=O)Nc1cnccc1c1ccccc1
InChi:InChI=1S/C23H16N6O/c24-14-16-6-8-18(9-7-16)27-23-26-13-11-20(29-23)22(30)28-21-15-25-12-10-19(21)17-4-2-1-3-5-17/h1-13,15H,(H,28,30)(H,26,27,29)
Definition date:2022-12-13
Last modified:2023-06-02
Release date:2023-06-07
Identifier:2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
Z1Z
Z1Z
Name:(3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Formula:C20 H27 Cl F N5 O4
SMILES:O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)CN
InChi:InChI=1S/C20H27ClFN5O4/c21-16-2-1-15(8-17(16)22)24-19(30)14-7-13(12-28)10-27(11-14)20(31)26-5-3-25(4-6-26)18(29)9-23/h1-2,8,13-14,28H,3-7,9-12,23H2,(H,24,30)/t13-,14+/m1/s1
Definition date:2023-03-06
Last modified:2023-06-02
Release date:2023-06-07
Identifier:(3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Z2O
Z2O
Name:{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
Formula:C20 H26 Cl F N4 O5
SMILES:OC(=O)CN1CCN(CC1)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C20H26ClFN4O5/c21-16-2-1-15(8-17(16)22)23-19(30)14-7-13(12-27)9-26(10-14)20(31)25-5-3-24(4-6-25)11-18(28)29/h1-2,8,13-14,27H,3-7,9-12H2,(H,23,30)(H,28,29)/t13-,14+/m1/s1
Definition date:2023-03-06
Last modified:2023-06-02
Release date:2023-06-07
Identifier:{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
VSU
VSU
Name:tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7
Formula:C24 H30 N3 O13 V3
SMILES:O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5(=O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C
InChi:InChI=1S/3C8H11NO2.H2O.6O.3V/c3*1-3-6-8(11)7(10)4-5-9(6)2
Definition date:2023-03-31
Last modified:2023-06-02
Release date:2023-06-07
Z3F
Z3F
Name:(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Formula:C18 H24 Cl F N4 O2
SMILES:O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C18H24ClFN4O2/c1-22-7-9-23(10-8-22)18(26)24-6-2-3-13(12-24)17(25)21-14-4-5-15(19)16(20)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,21,25)/t13-/m0/s1
Definition date:2023-03-06
Last modified:2023-06-02
Release date:2023-06-07
Identifier:(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Y9H
Y9H
Name:(5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
Formula:C17 H19 F N4
SMILES:FCCC1CCN(CC1)c1nc2nc3ccccc3n2cc1
InChi:InChI=1S/C17H19FN4/c18-9-5-13-6-10-21(11-7-13)16-8-12-22-15-4-2-1-3-14(15)19-17(22)20-16/h1-4,8,12-13H,5-7,9-11H2
Definition date:2023-01-18
Last modified:2023-06-02
Release date:2023-06-07
Identifier:(5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
VTU
VTU
Name:bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2
Formula:C16 H20 N2 O6 V
SMILES:CCC1=C2O[V+4]3(=O)(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2C=CN1C
InChi:InChI=1S/2C8H11NO2.2O.V/c2*1-3-6-8(11)7(10)4-5-9(6)2
Synonyms:2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide
Definition date:2023-03-31
Last modified:2023-06-02
Release date:2023-06-07
Identifier:2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide
VTZ
VTZ
Name:1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4
Formula:C8 H10 N O6 V
SMILES:CCC1=C2O[V+4]([O-])([O-])([O-])(=O)[O-]=C2C=CN1C
InChi:InChI=1S/C8H11NO2.4O.V/c1-3-6-8(11)7(10)4-5-9(6)2
Definition date:2023-03-31
Last modified:2023-06-02
Release date:2023-06-07
VU6
VU6
Name:(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile
Formula:C24 H27 N7 O S
SMILES:C[CH]1CNCCN1c2nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N)c56
InChi:InChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3/t14-,24-/m0/s1
Definition date:2023-04-04
Last modified:2023-06-02
Release date:2023-06-07
Identifier:(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile
WS0
WS0
Name:{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
Formula:C22 H26 N4 O3
SMILES:O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C
InChi:InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
Definition date:2022-10-17
Last modified:2023-06-02
Release date:2023-06-07
Identifier:{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
WTT
WTT
Name:[(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
Formula:C30 H28 F3 N3 O4
SMILES:O=C(O)CC1CCC(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChi:InChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-12-3-20(4-13-25)16-34-29(39)26-18-36-17-24(11-14-27(36)35-26)23-9-7-22(8-10-23)21-5-1-19(2-6-21)15-28(37)38/h3-4,7-14,17-19,21H,1-2,5-6,15-16H2,(H,34,39)(H,37,38)/t19-,21-
Definition date:2022-10-18
Last modified:2023-06-02
Release date:2023-06-07
Identifier:[(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
VK9
VK9
Name:~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide
Formula:C18 H27 N7 O2 S2
SMILES:Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[CH]3CCSS3)cnc12
InChi:InChI=1S/C18H27N7O2S2/c19-17-16-18(23-11-22-17)25(12-24-16)10-15(27)21-8-3-7-20-14(26)5-2-1-4-13-6-9-28-29-13/h11-13H,1-10H2,(H,20,26)(H,21,27)(H2,19,22,23)/t13-/m1/s1
Definition date:2023-03-09
Last modified:2023-06-02
Release date:2023-06-07
Identifier:~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide
RBR
RBR
Name:rocuronium
Formula:C32 H53 N2 O4
SMILES:C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)C3CCC2(C)C1OC(C)=O)N1CCOCC1
InChi:InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
Definition date:2022-10-17
Last modified:2023-06-02
Release date:2023-06-07
Identifier:17alpha-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16alpha-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5beta,8alpha,14beta-androstane
L7Z
L7Z
Name:2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione
Formula:C14 H16 O2
SMILES:Cc1ccc(CC2(C)C(=O)CCC2=O)cc1
InChi:InChI=1S/C14H16O2/c1-10-3-5-11(6-4-10)9-14(2)12(15)7-8-13(14)16/h3-6H,7-9H2,1-2H3
Definition date:2022-11-16
Last modified:2023-06-02
Release date:2023-06-07
Identifier:2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione
L8U
L8U
Name:2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone
Formula:C8 H6 Br2 O2
SMILES:Oc1cc(Br)ccc1C(=O)CBr
InChi:InChI=1S/C8H6Br2O2/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,11H,4H2
Definition date:2022-11-16
Last modified:2023-06-02
Release date:2023-06-07
Identifier:2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone
LR4
LR4
Name:(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Formula:C23 H27 N7 O S
SMILES:C[CH]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
InChi:InChI=1S/C23H27N7OS/c1-14-13-29(3)10-11-30(14)18-8-4-6-16(26-18)21-27-22(31-28-21)23(2)9-5-7-17-19(23)15(12-24)20(25)32-17/h4,6,8,14H,5,7,9-11,13,25H2,1-3H3/t14-,23-/m0/s1
Synonyms:(4S)-2-azanyl-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
Definition date:2022-07-11
Last modified:2023-06-02
Release date:2023-06-07
Identifier:(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
TJ9
TJ9
Name:~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
Formula:C9 H10 N4 O S2
SMILES:CC(=O)Nc1sc(c(C)n1)c2csc(N)n2
InChi:InChI=1S/C9H10N4OS2/c1-4-7(6-3-15-8(10)13-6)16-9(11-4)12-5(2)14/h3H,1-2H3,(H2,10,13)(H,11,12,14)
Definition date:2023-01-05
Last modified:2023-06-02
Release date:2023-06-07
Identifier:~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
RWR
RWR
Name:(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:C25 H30 O4
SMILES:Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
InChi:InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1
Definition date:2022-12-07
Last modified:2023-06-02
Release date:2023-06-07
Identifier:(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
DYQ
DYQ
Name:1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
Formula:C21 H17 N5 O3
SMILES:O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cccnc21)C(N)=O
InChi:InChI=1S/C21H17N5O3/c1-25-16-11-15(16)21(29,20(25)28)8-7-12-4-2-5-13(10-12)26-19-14(6-3-9-23-19)17(24-26)18(22)27/h2-6,9-10,15-16,29H,11H2,1H3,(H2,22,27)/t15-,16+,21-/m0/s1
Definition date:2021-12-01
Last modified:2023-06-02
Release date:2023-06-07
Identifier:1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
I8F
I8F
Name:(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:C24 H34 N2 O4
SMILES:OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCCC3
InChi:InChI=1S/C24H34N2O4/c27-22(15-14-18-9-3-1-4-10-18)26-16-8-7-13-21(26)23(28)25-20(24(29)30)17-19-11-5-2-6-12-19/h2,5-6,11-12,18,20-21H,1,3-4,7-10,13-17H2,(H,25,28)(H,29,30)/t20-,21-/m0/s1
Definition date:2022-06-14
Last modified:2023-06-02
Release date:2023-06-07
Identifier:(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
IT0
IT0
Name:3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid
Formula:C17 H13 N3 O4
SMILES:OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O
InChi:InChI=1S/C17H13N3O4/c21-16(22)13-7-4-8-14(15(13)17(23)24)20-10-12(18-19-20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,22)(H,23,24)
Definition date:2022-07-14
Last modified:2023-06-02
Release date:2023-06-07
Identifier:3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid
ITK
ITK
Name:[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid
Formula:C16 H16 N3 O3 P
SMILES:Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3
InChi:InChI=1S/C16H16N3O3P/c1-12-5-7-14(8-6-12)16-10-19(18-17-16)15-4-2-3-13(9-15)11-23(20,21)22/h2-10H,11H2,1H3,(H2,20,21,22)
Definition date:2022-07-14
Last modified:2023-06-02
Release date:2023-06-07
Identifier:[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid
ITV
ITV
Name:[2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid
Formula:C15 H14 N3 O3 P
SMILES:O[P](O)(=O)Cc1ccccc1n2cc(nn2)c3ccccc3
InChi:InChI=1S/C15H14N3O3P/c19-22(20,21)11-13-8-4-5-9-15(13)18-10-14(16-17-18)12-6-2-1-3-7-12/h1-10H,11H2,(H2,19,20,21)
Definition date:2022-07-14
Last modified:2023-06-02
Release date:2023-06-07
Identifier:[2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid
IU3
IU3
Name:3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid
Formula:C16 H12 N4 O4
SMILES:Nc1cccc(c1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O
InChi:InChI=1S/C16H12N4O4/c17-10-4-1-3-9(7-10)12-8-20(19-18-12)13-6-2-5-11(15(21)22)14(13)16(23)24/h1-8H,17H2,(H,21,22)(H,23,24)
Definition date:2022-07-14
Last modified:2023-06-02
Release date:2023-06-07
Identifier:3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid

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數據於2025-10-22公開中

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