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XOD

XOD
Name:	(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
Formula:	C23 H33 N5 O7
SMILES:	N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCCNc3c(cc(c2ncccn2)cc3)[N+](=O)[O-]
InChi:	InChI=1S/C23H33N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2/t17-,19-,20+,21-,23-/m0/s1
Definition date:	2020-12-22
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol

YR7

YR7
Name:	2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
Formula:	C23 H39 F N6 O2
SMILES:	OC1CCC(CC1)Nc1nc(NCCCC)ncc1C(=O)NC1CCN(CCCF)CC1
InChi:	InChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29)/t17-,19-
Definition date:	2021-03-25
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide

Z5G

Z5G
Name:	2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Formula:	C16 H14 Cl N O3 S
SMILES:	Clc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C(=O)O
InChi:	InChI=1S/C16H14ClNO3S/c17-10-7-5-9(6-8-10)14(19)18-15-13(16(20)21)11-3-1-2-4-12(11)22-15/h5-8H,1-4H2,(H,18,19)(H,20,21)
Definition date:	2021-04-08
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Z5Y

Z5Y
Name:	(2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid
Formula:	C24 H19 Cl2 F O3
SMILES:	Fc1c(Cl)ccc(Cl)c1C(C)Oc1cc2c(cc1)ccc(/C=C/C(=O)O)c2C1CC1
InChi:	InChI=1S/C24H19Cl2FO3/c1-13(22-19(25)9-10-20(26)24(22)27)30-17-8-6-14-2-3-16(7-11-21(28)29)23(15-4-5-15)18(14)12-17/h2-3,6-13,15H,4-5H2,1H3,(H,28,29)/b11-7+/t13-/m0/s1
Definition date:	2021-04-08
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	(2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid

ZLA

ZLA
Name:	1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid
Formula:	C33 H35 N7 O4
SMILES:	O=C(O)C1(CCCCC1)NC(=O)Cc1cc(c(c(c1)C1CC1)n1cc(nn1)CNC(=O)c1cnc2ccccc2n1)C1CC1
InChi:	InChI=1S/C33H35N7O4/c41-29(37-33(32(43)44)12-4-1-5-13-33)16-20-14-24(21-8-9-21)30(25(15-20)22-10-11-22)40-19-23(38-39-40)17-35-31(42)28-18-34-26-6-2-3-7-27(26)36-28/h2-3,6-7,14-15,18-19,21-22H,1,4-5,8-13,16-17H2,(H,35,42)(H,37,41)(H,43,44)
Definition date:	2021-05-04
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid

ZLG

ZLG
Name:	antabactin
Formula:	C34 H35 F N6 O4
SMILES:	O=C(O)C1(CCCCC1)NC(=O)Cc1cc(c(c(c1)C1CC1)n1cc(nn1)CNC(=O)c1ccc2cc(F)ccc2n1)C1CC1
InChi:	InChI=1S/C34H35FN6O4/c35-24-9-11-28-23(17-24)8-10-29(37-28)32(43)36-18-25-19-41(40-39-25)31-26(21-4-5-21)14-20(15-27(31)22-6-7-22)16-30(42)38-34(33(44)45)12-2-1-3-13-34/h8-11,14-15,17,19,21-22H,1-7,12-13,16,18H2,(H,36,43)(H,38,42)(H,44,45)
Synonyms:	1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid
Definition date:	2021-05-05
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid

4I9

4I9
Name:	5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate
Formula:	C15 H11 Cl N2 O2
SMILES:	Cc1c(Cl)cncc1OC(=O)c1cccc2[NH]ccc12
InChi:	InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3
Definition date:	2021-07-08
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate

4IJ

4IJ
Name:	5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
Formula:	C14 H11 Cl N2 O2
SMILES:	Clc1cc(cnc1)OC(=O)c1cccc2NCCc12
InChi:	InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2
Definition date:	2021-07-08
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate

4IO

4IO
Name:	5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
Formula:	C20 H12 Cl N3 O6 S
SMILES:	[O-][N+](=O)c1cc(ccc1)S(=O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1
InChi:	InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H
Definition date:	2021-07-08
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate

J10

J10
Name:	Methyl farnesoate
Formula:	C16 H26 O2
SMILES:	COC(=O)C=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10?,15-12-
Synonyms:	(2E,6E)-Methyl 3,7,11-trimethyldodeca-2,6,10-trienoate
Definition date:	2021-03-18
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	methyl 3,7,11-trimethyldodeca-2,6,10-trienoate

J33

J33
Name:	6,7-bis(chloranyl)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
Formula:	C10 H7 Cl2 N3 O
SMILES:	Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl
InChi:	InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
Definition date:	2021-03-26
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	6,7-bis(chloranyl)-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-2-one

J36

J36
Name:	Parvine
Formula:	C18 H13 N3 O
SMILES:	O=C1N2CCc3c([nH]c4ccccc34)C2=Cc5ccncc15
InChi:	InChI=1S/C18H13N3O/c22-18-14-10-19-7-5-11(14)9-16-17-13(6-8-21(16)18)12-3-1-2-4-15(12)20-17/h1-5,7,9-10,20H,6,8H2
Definition date:	2021-03-26
Last modified:	2021-09-24
Release date:	2021-09-29

7XH

7XH
Name:	~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide
Formula:	C29 H37 F N6 O4 S
SMILES:	COc1ncc(cc1[S](=O)(=O)Nc2ccnc(c2)c3ccc(CN4CCN(CC4)C(C)C)cc3F)N5CCOCC5
InChi:	InChI=1S/C29H37FN6O4S/c1-21(2)35-10-8-34(9-11-35)20-22-4-5-25(26(30)16-22)27-17-23(6-7-31-27)33-41(37,38)28-18-24(19-32-29(28)39-3)36-12-14-40-15-13-36/h4-7,16-19,21H,8-15,20H2,1-3H3,(H,31,33)
Definition date:	2021-09-09
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide

7XN

7XN
Name:	5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide
Formula:	C26 H33 N5 O4 S
SMILES:	COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4
InChi:	InChI=1S/C26H33N5O4S/c1-20(2)31-11-9-30(10-12-31)8-4-5-21-15-24(19-27-17-21)29-36(32,33)25-16-23(18-28-26(25)34-3)22-6-13-35-14-7-22/h6,15-20,29H,7-14H2,1-3H3
Definition date:	2021-09-09
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide

0IZ

0IZ
Name:	3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
Formula:	C13 H27 B N3 O6
SMILES:	O=C(NC1CNC(C1CCC[B-](O)(O)O)C(=O)O)C(N)C(C)C
InChi:	InChI=1S/C13H27BN3O6/c1-7(2)10(15)12(18)17-9-6-16-11(13(19)20)8(9)4-3-5-14(21,22)23/h7-11,16,21-23H,3-6,15H2,1-2H3,(H,17,18)(H,19,20)/q-1/t8-,9+,10+,11+/m1/s1
Definition date:	2021-06-10
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	{3-[(2S,3R,4R)-2-carboxy-4-(L-valylamino)pyrrolidin-3-yl]propyl}(trihydroxido)borate(1-)

55Z

55Z
Name:	5-azanyl-N-tert-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
Formula:	C24 H30 N6 O3 S2
SMILES:	CSc1nc2sc(C(=O)NC(C)(C)C)c(N)c2c(n1)c3cccc(NC(=O)CN4CCOCC4)c3
InChi:	InChI=1S/C24H30N6O3S2/c1-24(2,3)29-21(32)20-18(25)17-19(27-23(34-4)28-22(17)35-20)14-6-5-7-15(12-14)26-16(31)13-30-8-10-33-11-9-30/h5-7,12H,8-11,13,25H2,1-4H3,(H,26,31)(H,29,32)
Definition date:	2021-08-19
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	5-azanyl-~{N}-~{tert}-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

7QB

7QB
Name:	(2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide
Formula:	C50 H59 F3 N10 O6 S
SMILES:	CNC(=O)c1ccccc1Nc2cc(Nc3ccc(cc3OC)N4CCN(CC4)CC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)N[CH](C)c6ccc(cc6)c7scnc7C)C(C)(C)C)ncc2C(F)(F)F
InChi:	InChI=1S/C50H59F3N10O6S/c1-29(31-12-14-32(15-13-31)44-30(2)56-28-70-44)57-47(67)40-23-34(64)26-63(40)48(68)45(49(3,4)5)60-43(65)27-61-18-20-62(21-19-61)33-16-17-38(41(22-33)69-7)59-42-24-39(36(25-55-42)50(51,52)53)58-37-11-9-8-10-35(37)46(66)54-6/h8-17,22,24-25,28-29,34,40,45,64H,18-21,23,26-27H2,1-7H3,(H,54,66)(H,57,67)(H,60,65)(H2,55,58,59)/t29-,34+,40-,45+/m0/s1
Synonyms:	(2S,4R)-1-[(2S)-2-[2-[4-[3-methoxy-4-[[4-[[2-(methylcarbamoyl)phenyl]amino]-5-(trifluoromethyl)pyridin-2-yl]amino]phenyl]piperazin-1-yl]ethanoylamino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Definition date:	2021-08-19
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	(2~{S},4~{R})-1-[(2~{S})-2-[2-[4-[3-methoxy-4-[[4-[[2-(methylcarbamoyl)phenyl]amino]-5-(trifluoromethyl)pyridin-2-yl]amino]phenyl]piperazin-1-yl]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide

7VT

7VT
Name:	5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide
Formula:	C17 H19 N3 O4 S
SMILES:	COc1ncc(cc1[S](=O)(=O)Nc2ccnc(C)c2)C3=CCOCC3
InChi:	InChI=1S/C17H19N3O4S/c1-12-9-15(3-6-18-12)20-25(21,22)16-10-14(11-19-17(16)23-2)13-4-7-24-8-5-13/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,18,20)
Synonyms:	5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-(2-methylpyridin-4-yl)pyridine-3-sulfonamide
Definition date:	2021-09-09
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-(2-methylpyridin-4-yl)pyridine-3-sulfonamide

S6Q

S6Q
Name:	~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine
Formula:	C23 H22 N2 O3 S
SMILES:	O=[S](=O)(n1ccc2c(OCCNCc3ccccc3)cccc12)c4ccccc4
InChi:	InChI=1S/C23H22N2O3S/c26-29(27,20-10-5-2-6-11-20)25-16-14-21-22(25)12-7-13-23(21)28-17-15-24-18-19-8-3-1-4-9-19/h1-14,16,24H,15,17-18H2
Definition date:	2020-11-10
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine

S78

S78
Name:	2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium
Formula:	C28 H38 N3 O3
SMILES:	CC(C)(C)OC(=O)N1CCC[CH](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1
InChi:	InChI=1S/C28H37N3O3/c1-28(2,3)34-27(32)31-16-8-11-23(21-31)19-29-15-18-33-26-13-7-12-25-24(26)14-17-30(25)20-22-9-5-4-6-10-22/h4-7,9-10,12-14,17,23,29H,8,11,15-16,18-21H2,1-3H3/p+1/t23-/m1/s1
Synonyms:	[(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium
Definition date:	2020-11-10
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	[(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium

S8K

S8K
Name:	~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
Formula:	C27 H35 N3 O5 S
SMILES:	CC(C)(C)OC(=O)N1CCC[CH](CNCCOc2cccc3n(ccc23)[S](=O)(=O)c4ccccc4)C1
InChi:	InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-8-9-21(20-29)19-28-15-18-34-25-13-7-12-24-23(25)14-17-30(24)36(32,33)22-10-5-4-6-11-22/h4-7,10-14,17,21,28H,8-9,15-16,18-20H2,1-3H3/t21-/m0/s1
Definition date:	2020-11-11
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate

U4N

U4N
Name:	2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
Formula:	C26 H25 F3 N6 O3 S
SMILES:	FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[CH]4CCCNC4)n3)c5ccccc15
InChi:	InChI=1S/C26H25F3N6O3S/c27-26(28,29)16-39(36,37)35-22-9-10-23(19-7-2-1-6-18(19)22)38-24-20(8-4-13-31-24)21-11-14-32-25(34-21)33-17-5-3-12-30-15-17/h1-2,4,6-11,13-14,17,30,35H,3,5,12,15-16H2,(H,32,33,34)/t17-/m0/s1
Definition date:	2021-01-21
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide

UJD

UJD
Name:	1,3-dithiolane-2-carboxylic acid
Formula:	C4 H6 O2 S2
SMILES:	C(C1SCCS1)(O)=O
InChi:	InChI=1S/C4H6O2S2/c5-3(6)4-7-1-2-8-4/h4H,1-2H2,(H,5,6)
Definition date:	2020-05-18
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	1,3-dithiolane-2-carboxylic acid

UJG

UJG
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-5-[(2R)-tetrahydrothiophen-2-yl]-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
Formula:	C31 H41 N9 O15 P2 S
SMILES:	P(=O)(O)(OCC1OC(C(C1O)O)n2cnc3c(N)ncnc23)OP(OCC(C(C(CN5c7c(N(C=4C(NC(NC=45)=O)=O)C6CCCS6)cc(C)c(C)c7)O)O)O)(=O)O
InChi:	InChI=1S/C31H41N9O15P2S/c1-13-6-15-16(7-14(13)2)40(20-4-3-5-58-20)22-28(36-31(47)37-29(22)46)38(15)8-17(41)23(43)18(42)9-52-56(48,49)55-57(50,51)53-10-19-24(44)25(45)30(54-19)39-12-35-21-26(32)33-11-34-27(21)39/h6-7,11-12,17-20,23-25,30,41-45H,3-5,8-10H2,1-2H3,(H,48,49)(H,50,51)(H2,32,33,34)(H2,36,37,46,47)/t17-,18+,19+,20+,23-,24+,25+,30+/m0/s1
Definition date:	2020-05-18
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-5-[(2R)-tetrahydrothiophen-2-yl]-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

UJJ

UJJ
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[5-(1,3-dithiolan-2-yl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Formula:	C30 H39 N9 O15 P2 S2
SMILES:	C1(C2=C(NC(=O)N1)N(c4cc(c(cc4N2C3SCCS3)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC5OC(C(C5O)O)n6cnc7c(N)ncnc67)=O
InChi:	InChI=1S/C30H39N9O15P2S2/c1-12-5-14-15(6-13(12)2)39(30-57-3-4-58-30)20-26(35-29(46)36-27(20)45)37(14)7-16(40)21(42)17(41)8-51-55(47,48)54-56(49,50)52-9-18-22(43)23(44)28(53-18)38-11-34-19-24(31)32-10-33-25(19)38/h5-6,10-11,16-18,21-23,28,30,40-44H,3-4,7-9H2,1-2H3,(H,47,48)(H,49,50)(H2,31,32,33)(H2,35,36,45,46)/t16-,17+,18+,21-,22+,23+,28+/m0/s1
Definition date:	2020-05-18
Last modified:	2021-09-24
Release date:	2021-09-29
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[5-(1,3-dithiolan-2-yl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

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數據於2024-09-04公開中

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