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MYR
MYR
Name:MYRISTIC ACID
Formula:C14 H28 O2
SMILES:O=C(O)CCCCCCCCCCCCC
InChi:InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
Definition date:1999-07-07
Last modified:2014-04-23
Identifier:tetradecanoic acid
2YF
2YF
Name:N~6~-[(2R)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-L-lysine
Formula:C12 H21 N3 O3
SMILES:O=C(NCCCCC(C(=O)O)N)C1N=CCCC1
InChi:InChI=1S/C12H21N3O3/c13-9(12(17)18)5-1-3-8-15-11(16)10-6-2-4-7-14-10/h7,9-10H,1-6,8,13H2,(H,15,16)(H,17,18)/t9-,10+/m0/s1
Definition date:2014-04-14
Last modified:2014-04-18
Release date:2014-04-23
Identifier:N~6~-[(2R)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-L-lysine
6GJ
6GJ
Name:(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
Formula:C11 H20 N2 O4 S
SMILES:N(=C1/SCC2N1C(O)C(O)C(O)C2O)CCCC
InChi:InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11+/t6-,7+,8+,9-,10+/m1/s1
Definition date:2013-07-26
Last modified:2014-04-18
Release date:2014-04-23
Identifier:(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
S0J
S0J
Name:4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine
Formula:C14 H19 N3 O S
SMILES:n3c(c1c(n(c(c1)C)CC2OCCC2)C)csc3N
InChi:InChI=1S/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)/t11-/m1/s1
Definition date:2013-11-07
Last modified:2014-04-11
Release date:2014-04-16
Identifier:4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine
2L1
2L1
Name:2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
Formula:C14 H17 N3
SMILES:n1c(c(nc1)CN3Cc2c(cccc2)CC3)C
InChi:InChI=1S/C14H17N3/c1-11-14(16-10-15-11)9-17-7-6-12-4-2-3-5-13(12)8-17/h2-5,10H,6-9H2,1H3,(H,15,16)
Definition date:2013-11-25
Last modified:2014-04-11
Release date:2014-04-16
Identifier:2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
2L2
2L2
Name:2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C14 H18 N4
SMILES:n1c(c(nc1)CN3Cc2c(cccc2N)CC3)C
InChi:InChI=1S/C14H18N4/c1-10-14(17-9-16-10)8-18-6-5-11-3-2-4-13(15)12(11)7-18/h2-4,9H,5-8,15H2,1H3,(H,16,17)
Definition date:2013-11-25
Last modified:2014-04-11
Release date:2014-04-16
Identifier:2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
24W
24W
Name:1,2,3,4-tetrahydroisoquinolin-5-amine
Formula:C9 H12 N2
SMILES:c12cccc(c1CCNC2)N
InChi:InChI=1S/C9H12N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6,10H2
Definition date:2013-09-20
Last modified:2014-04-11
Release date:2014-04-16
Identifier:1,2,3,4-tetrahydroisoquinolin-5-amine
2CK
2CK
Name:1,2,3,4-tetrahydroisoquinoline
Formula:C9 H11 N
SMILES:c1ccc2c(c1)CNCC2
InChi:InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
Definition date:2013-09-20
Last modified:2014-04-11
Release date:2014-04-16
Identifier:1,2,3,4-tetrahydroisoquinoline
W83
W83
Name:5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C19 H18 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc(OCOC)ccc2cc3
InChi:InChI=1S/C19H18N2O6/c1-26-10-27-14-6-5-12-4-2-11(8-13(12)9-14)3-7-15-16(18(23)24)20-19(25)21-17(15)22/h2,4-6,8-9H,3,7,10H2,1H3,(H,23,24)(H2,20,21,22,25)
Definition date:2013-03-18
Last modified:2014-04-04
Release date:2014-04-09
Identifier:5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W87
W87
Name:5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C21 H20 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2cccc(C(=O)OC)c2cc3
InChi:InChI=1S/C21H20N2O6/c1-29-20(27)15-8-4-6-13-11-12(9-10-14(13)15)5-2-3-7-16-17(19(25)26)22-21(28)23-18(16)24/h4,6,8-11H,2-3,5,7H2,1H3,(H,25,26)(H2,22,23,24,28)
Definition date:2013-03-18
Last modified:2014-04-04
Release date:2014-04-09
Identifier:5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
T46
T46
Name:dTDP-4-keto-6-deoxyglucose
Formula:C16 H24 N2 O15 P2
SMILES:O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(O)C3O)C)O)O)C
InChi:InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1
Definition date:2014-01-08
Last modified:2014-04-04
Release date:2014-04-09
Identifier:(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
FGH
FGH
Name:2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
Formula:C27 H35 N3 O2
SMILES:O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(c45)CC(C)C
InChi:InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)
Definition date:2014-01-07
Last modified:2014-04-04
Release date:2014-04-09
Identifier:2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
2VH
2VH
Name:(2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine
Formula:C17 H19 F3 N4 O3 S
SMILES:O=S(=O)(n1nc2c(c1)CN(C2)C3CC(N)C(OC3)c4cc(F)c(F)cc4F)C
InChi:InChI=1S/C17H19F3N4O3S/c1-28(25,26)24-6-9-5-23(7-16(9)22-24)10-2-15(21)17(27-8-10)11-3-13(19)14(20)4-12(11)18/h3-4,6,10,15,17H,2,5,7-8,21H2,1H3/t10-,15+,17-/m1/s1
Definition date:2014-02-24
Last modified:2014-04-04
Release date:2014-04-09
Identifier:(2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine
2Q9
2Q9
Name:2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
Formula:C26 H34 N4 O2
SMILES:O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(NC(C)C)c45
InChi:InChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32)
Definition date:2014-01-07
Last modified:2014-04-04
Release date:2014-04-09
Identifier:2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
2QA
2QA
Name:8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
Formula:C25 H30 N2 O2
SMILES:O=C2NCCc1cc(cc(c12)C3CCCC3)n5c4c(C(=O)CC(C4)(C)C)c(c5)C
InChi:InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
Definition date:2014-01-07
Last modified:2014-04-04
Release date:2014-04-09
Identifier:8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
2R6
2R6
Name:8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
Formula:C24 H30 N2 O2
SMILES:O=C2NCCc1cc(cc(c12)CC(C)C)n4c3c(C(=O)CC(C3)(C)C)c(c4)C
InChi:InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
Definition date:2014-01-10
Last modified:2014-04-04
Release date:2014-04-09
Identifier:8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
RMD
RMD
Name:[(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium
Formula:C19 H24 N O2 Rh
SMILES:O=C1N(C(=O)CC1)CCC2%10C7C8C9C2[Rh]789%10456C3CCC6C5CCC34
InChi:InChI=1S/C11H12NO2.C8H12.Rh/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9
Definition date:2013-10-18
Last modified:2014-04-04
Release date:2014-04-09
Identifier:[(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium
Y6M
Y6M
Name:(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol
Formula:C9 H11 N O2
SMILES:Oc1ccc2c(c1)NC(O)CC2
InChi:InChI=1S/C9H11NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1,3,5,9-12H,2,4H2
Definition date:2014-03-24
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol
SDH
SDH
Name:(5S)-7-amino-1-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]-1,3,6,8-tetraazaspiro[4.4]non-7-ene-2,4,9-trione
Formula:C10 H16 N5 O9 P
SMILES:O=C2NC(=O)N(C21NC(=NC1=O)N)C3OC(C(O)C3)COP(O)(O)O
InChi:InChI=1S/C10H16N5O9P/c11-8-12-6(17)10(14-8)7(18)13-9(19)15(10)5-1-3(16)4(24-5)2-23-25(20,21)22/h3-5,16,20-22,25H,1-2H2,(H,13,18,19)(H3,11,12,14,17)/t3-,4+,5+,10+/m0/s1
Definition date:2014-02-28
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(5S)-7-amino-1-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]-1,3,6,8-tetraazaspiro[4.4]non-7-ene-2,4,9-trione
525
525
Name:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:C28 H37 F N2 O6 S
SMILES:O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C
InChi:InChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23-,24-,25+/m0/s1
Definition date:2013-08-26
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
526
526
Name:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:C28 H37 F N2 O6 S
SMILES:O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C
InChi:InChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23+,24+,25-/m1/s1
Definition date:2013-08-26
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
2OU
2OU
Name:(2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
Formula:C15 H25 O22 P5
SMILES:O=P(O)(O)CC(=O)OC2C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc1ccccc1)C(OP(=O)(O)O)C2OP(=O)(O)O
InChi:InChI=1S/C15H25O22P5/c16-9(7-38(17,18)19)33-11-14(36-41(26,27)28)12(34-39(20,21)22)10(32-6-8-4-2-1-3-5-8)13(35-40(23,24)25)15(11)37-42(29,30)31/h1-5,10-15H,6-7H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t10-,11+,12+,13-,14+,15-
Definition date:2013-12-18
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
2OV
2OV
Name:(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
Formula:C20 H28 O18 P4
SMILES:O=P(O)(O)OC3C(OCc1ccccc1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc2)C3OP(=O)(O)O
InChi:InChI=1S/C20H28O18P4/c21-39(22,23)35-17-15(33-11-13-7-3-1-4-8-13)18(36-40(24,25)26)20(38-42(30,31)32)16(19(17)37-41(27,28)29)34-12-14-9-5-2-6-10-14/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t15-,16+,17-,18+,19-,20+
Definition date:2013-12-18
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
2QL
2QL
Name:(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
Formula:C24 H18 O3
SMILES:OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O
InChi:InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1
Definition date:2014-01-09
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
23L
23L
Name:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:C27 H35 F N2 O6 S
SMILES:O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)C
InChi:InChI=1S/C27H35FN2O6S/c1-18(2)21-13-20-14-22(28)8-9-26(20)37(33,34)30(15-21)16-25(31)24(12-19-6-4-3-5-7-19)29-27(32)36-23-10-11-35-17-23/h3-9,14,18,21,23-25,31H,10-13,15-17H2,1-2H3,(H,29,32)/t21-,23-,24-,25+/m0/s1
Definition date:2013-08-26
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

222415

건을2024-07-10부터공개중

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