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EGP
EGP
Name:N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
Formula:C31 H39 N7 O2 S
SMILES:n2(cc(CN1CCN(C)CC1)c3ccc(cc23)NC(NCCc4cnc5ccccc45)=S)CC(=O)N6CCOCC6
InChi:InChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)
Definition date:2018-01-10
Last modified:2019-01-11
Release date:2019-01-16
Identifier:N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
EH1
EH1
Name:4-cyclohexylbenzoic acid
Formula:C13 H16 O2
SMILES:C1(CCCCC1)c2ccc(C(=O)O)cc2
InChi:InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)
Definition date:2018-01-10
Last modified:2019-01-11
Release date:2019-01-16
Identifier:4-cyclohexylbenzoic acid
EHY
EHY
Name:N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
Formula:C14 H15 N3 S
SMILES:c1ccc(cc1)CCNC(Nc2cccnc2)=S
InChi:InChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)
Definition date:2018-01-11
Last modified:2019-01-11
Release date:2019-01-16
Identifier:N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
EJD
EJD
Name:4-(thiophen-3-yl)benzoic acid
Formula:C11 H8 O2 S
SMILES:c1(ccsc1)c2ccc(C(O)=O)cc2
InChi:InChI=1S/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)
Definition date:2018-01-13
Last modified:2019-01-11
Release date:2019-01-16
Identifier:4-(thiophen-3-yl)benzoic acid
EJV
EJV
Name:4-heptylbenzoic acid
Formula:C14 H20 O2
SMILES:c1cc(ccc1C(O)=O)CCCCCCC
InChi:InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
Definition date:2018-01-15
Last modified:2019-01-11
Release date:2019-01-16
Identifier:4-heptylbenzoic acid
EKV
EKV
Name:N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
Formula:C28 H37 N O2 Si
SMILES:CC(C#CC#CCN(Cc1cc(ccc1)OC[Si](c2ccccc2C)(C)C)CC)(OC)C
InChi:InChI=1S/C28H37NO2Si/c1-8-29(20-13-9-12-19-28(3,4)30-5)22-25-16-14-17-26(21-25)31-23-32(6,7)27-18-11-10-15-24(27)2/h10-11,14-18,21H,8,20,22-23H2,1-7H3
Definition date:2018-01-19
Last modified:2019-01-11
Release date:2019-01-16
Identifier:N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
EMV
EMV
Name:(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
Formula:C27 H31 N O S2
SMILES:c2c(c1cscc1)csc2COc3cccc(c3)CN(CC=CC#CC(C)(C)C)CC
InChi:InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
Definition date:2018-01-22
Last modified:2019-01-11
Release date:2019-01-16
Identifier:(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
H3N
H3N
Name:5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
Formula:C23 H17 N3 O2
SMILES:Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2
InChi:InChI=1S/C23H17N3O2/c1-26-14-17(13-24-26)21-10-11-22-23(25-21)20(15-27-22)16-6-5-9-19(12-16)28-18-7-3-2-4-8-18/h2-15H,1H3
Definition date:2018-11-14
Last modified:2019-01-11
Release date:2019-01-16
Identifier:5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
F0A
F0A
Name:3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
Formula:C27 H33 N O4
SMILES:O=C(N)c1cc(ccc1)CC4C(O)C3(CCC5c2cc(c(cc2CCC5C3C4)O)OC)C
InChi:InChI=1S/C27H33NO4/c1-27-9-8-19-20(7-6-16-13-23(29)24(32-2)14-21(16)19)22(27)12-18(25(27)30)11-15-4-3-5-17(10-15)26(28)31/h3-5,10,13-14,18-20,22,25,29-30H,6-9,11-12H2,1-2H3,(H2,28,31)/t18-,19-,20+,22-,25-,27-/m0/s1
Definition date:2018-02-22
Last modified:2019-01-11
Release date:2019-01-16
Identifier:3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
F0D
F0D
Name:3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
Formula:C28 H34 Br N O2
SMILES:c1cc(CCBr)cc2c1C3C(CC2)C4C(CC3)(C(O)C(C4)Cc5cc(ccc5)C(N)=O)C
InChi:InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1
Definition date:2018-02-22
Last modified:2019-01-11
Release date:2019-01-16
Identifier:3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
92U
92U
Name:[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
Formula:C15 H18 N4 O4 S
SMILES:CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O
InChi:InChI=1S/C15H18N4O4S/c1-4-18-12-7-6-10(8-13(12)19(5-2)24(18,22)23)14(20)11-9-16-17(3)15(11)21/h6-9,21H,4-5H2,1-3H3
Definition date:2017-12-07
Last modified:2019-01-11
Release date:2019-01-16
Identifier:[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
92X
92X
Name:1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:C24 H22 N2 O5
SMILES:CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4C
InChi:InChI=1S/C24H22N2O5/c1-13-7-4-5-8-16(13)26-23(30)20-14(2)15(11-12-17(20)25(3)24(26)31)22(29)21-18(27)9-6-10-19(21)28/h4-5,7-8,11-12,27H,6,9-10H2,1-3H3
Definition date:2017-12-07
Last modified:2019-01-11
Release date:2019-01-16
Identifier:1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
94L
94L
Name:3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:C24 H22 N2 O5
SMILES:CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4c(C)cccc4C
InChi:InChI=1S/C24H22N2O5/c1-13-6-4-7-14(2)21(13)26-23(30)16-12-15(10-11-17(16)25(3)24(26)31)22(29)20-18(27)8-5-9-19(20)28/h4,6-7,10-12,27H,5,8-9H2,1-3H3
Definition date:2017-12-14
Last modified:2019-01-11
Release date:2019-01-16
Identifier:3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
95D
95D
Name:2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
Formula:C15 H14 Br N5 O5 S2
SMILES:c2c(c1cccc(OCC(N)=O)c1n2C)S(NC(=O)Nc3sc(Br)cn3)(=O)=O
InChi:InChI=1S/C15H14BrN5O5S2/c1-21-6-10(8-3-2-4-9(13(8)21)26-7-12(17)22)28(24,25)20-14(23)19-15-18-5-11(16)27-15/h2-6H,7H2,1H3,(H2,17,22)(H2,18,19,20,23)
Definition date:2017-04-03
Last modified:2019-01-11
Release date:2019-01-16
Identifier:2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
97O
97O
Name:6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole
Formula:C21 H22 N2 O4
SMILES:COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23
InChi:InChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23)
Definition date:2018-01-26
Last modified:2019-01-11
Release date:2019-01-16
Identifier:6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole
9C0
9C0
Name:9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
Formula:C17 H20 N2 O2 S
SMILES:CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23
InChi:InChI=1S/C17H20N2O2S/c1-17(2,3)14-8-6-13(7-9-14)15-5-4-10-19-11-12-22(20,21)18-16(15)19/h4-10H,11-12H2,1-3H3
Definition date:2018-03-09
Last modified:2019-01-11
Release date:2019-01-16
Identifier:9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
9C3
9C3
Name:9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
Formula:C16 H18 N2 O3 S
SMILES:c3cc(C1=CC=CN2C1=NS(CC2)(=O)=O)ccc3OC(C)C
InChi:InChI=1S/C16H18N2O3S/c1-12(2)21-14-7-5-13(6-8-14)15-4-3-9-18-10-11-22(19,20)17-16(15)18/h3-9,12H,10-11H2,1-2H3
Definition date:2018-03-09
Last modified:2019-01-11
Release date:2019-01-16
Identifier:9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
9C6
9C6
Name:9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
Formula:C19 H16 N2 O3 S
SMILES:N41CCS(=O)(=O)N=C1C(c2ccc(cc2)Oc3ccccc3)=CC=C4
InChi:InChI=1S/C19H16N2O3S/c22-25(23)14-13-21-12-4-7-18(19(21)20-25)15-8-10-17(11-9-15)24-16-5-2-1-3-6-16/h1-12H,13-14H2
Definition date:2018-03-09
Last modified:2019-01-11
Release date:2019-01-16
Identifier:9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
D8Z
D8Z
Name:Artemether
Formula:C16 H26 O5
SMILES:CO[CH]1O[CH]2O[C]3(C)CC[CH]4[CH](C)CC[CH]([CH]1C)[C]24OO3
InChi:InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1
Definition date:2018-01-10
Last modified:2019-01-11
Release date:2019-01-16
D95
D95
Name:Artesunate
Formula:C19 H28 O8
SMILES:C[CH]1CC[CH]2[CH](C)[CH](O[CH]3O[C]4(C)CC[CH]1[C]23OO4)OC(=O)CCC(O)=O
InChi:InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1
Definition date:2018-01-10
Last modified:2019-01-11
Release date:2019-01-16
BKP
BKP
Name:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
Formula:C10 H17 N5 O17 P4
SMILES:P(O)(=O)(OP(O)(OP(O)(O)=O)=O)OP(OCC1OC(C(C1O)O)n2cnc3C(=O)N=C(N)Nc23)(O)=O
InChi:InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(29-9)1-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H,26,27)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Definition date:2017-08-14
Last modified:2019-01-11
Release date:2019-01-16
Identifier:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
BWJ
BWJ
Name:{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
Formula:C7 H9 Cl2 N O6 P2
SMILES:c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl
InChi:InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)
Definition date:2017-08-30
Last modified:2019-01-11
Release date:2019-01-16
Identifier:{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
C8A
C8A
Name:{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
Formula:C14 H17 N O6 P2
SMILES:c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2
InChi:InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
Definition date:2017-09-18
Last modified:2019-01-11
Release date:2019-01-16
Identifier:{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
TZ0
TZ0
Name:1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
Formula:C22 H22 N6 O3
SMILES:COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O
InChi:InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1
Definition date:2018-11-06
Last modified:2019-01-11
Release date:2019-01-16
Identifier:1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
JTD
JTD
Name:N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
Formula:C54 H105 N O9
SMILES:C2(OC(CO)C(OCC1CC1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C54H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-49(58)55-46(50(59)47(57)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-63-54-52(61)51(60)53(48(42-56)64-54)62-43-45-40-41-45/h45-48,50-54,56-57,59-61H,3-44H2,1-2H3,(H,55,58)/t46-,47+,48+,50-,51+,52+,53-,54-/m0/s1
Definition date:2018-09-21
Last modified:2019-01-04
Release date:2019-01-09
Identifier:N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

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數據於2024-07-17公開中

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