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D4S

D4S
Name:	(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Formula:	C21 H16 Cl N O3 S2
SMILES:	c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc3)=O)c(c4)Cl
InChi:	InChI=1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(24)11-21(26-20(19)25,14-8-9-27-12-14)13-4-3-5-15(23)10-13/h1-10,12,24H,11,23H2/t21-/m1/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

DVE

DVE
Name:	Obtusifoliol
Formula:	C30 H50 O
SMILES:	CC(C)C(=C)CC[CH](C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)[CH](C)[CH]4CC3
InChi:	InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
Definition date:	2018-02-02
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(3~{S},4~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-4,10,13,14-tetramethyl-17-[(2~{R})-6-methyl-5-methylidene-heptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

EAS

EAS
Name:	5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
Formula:	C25 H27 Cl2 N5 O
SMILES:	n5c1ccc(Cl)cc1c(CC(C(NC4CCN(Cc3c2c(ccc(Cl)c2)nc3)CC4)=O)N)c5
InChi:	InChI=1S/C25H27Cl2N5O/c26-17-1-3-23-20(10-17)15(12-29-23)9-22(28)25(33)31-19-5-7-32(8-6-19)14-16-13-30-24-4-2-18(27)11-21(16)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
Definition date:	2017-12-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide

EAV

EAV
Name:	N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide
Formula:	C26 H30 Cl N5 O
SMILES:	N(C(C(Cc2c1ccc(C)cc1nc2)N)=O)C3CCN(CC3)Cc4c5c(nc4)ccc(Cl)c5
InChi:	InChI=1S/C26H30ClN5O/c1-16-2-4-21-17(13-30-25(21)10-16)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-29-24-5-3-19(27)12-22(18)24/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
Definition date:	2017-12-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide

EBV

EBV
Name:	(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one
Formula:	C26 H28 Cl N5 O
SMILES:	n5cc(CC(C(=O)N3CC4CN(Cc2c1c(ccc(Cl)c1)nc2)CC4C3)N)c6c5cccc6
InChi:	InChI=1S/C26H28ClN5O/c27-20-5-6-25-22(8-20)17(10-30-25)11-31-12-18-14-32(15-19(18)13-31)26(33)23(28)7-16-9-29-24-4-2-1-3-21(16)24/h1-6,8-10,18-19,23,29-30H,7,11-15,28H2/t18-,19+,23-/m0/s1
Definition date:	2017-12-19
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one

EBY

EBY
Name:	N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide
Formula:	C26 H30 Cl N5 O
SMILES:	NC(Cc2cnc1ccc(C)cc12)C(=O)NC5CCN(Cc4cnc3ccc(cc34)Cl)CC5
InChi:	InChI=1S/C26H30ClN5O/c1-16-2-4-24-21(10-16)17(13-29-24)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-30-25-5-3-19(27)12-22(18)25/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
Definition date:	2017-12-19
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide

EC4

EC4
Name:	6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
Formula:	C25 H27 Cl2 N5 O
SMILES:	n4cc(CC(C(NC3CCN(Cc2c1c(ccc(Cl)c1)nc2)CC3)=O)N)c5c4cc(Cl)cc5
InChi:	InChI=1S/C25H27Cl2N5O/c26-17-2-4-23-21(10-17)16(13-29-23)14-32-7-5-19(6-8-32)31-25(33)22(28)9-15-12-30-24-11-18(27)1-3-20(15)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
Definition date:	2017-12-20
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide

FVK

FVK
Name:	~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
Formula:	C16 H25 N3 O5
SMILES:	O[CH](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2
InChi:	InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/t14-/m0/s1
Definition date:	2018-07-31
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide

FVN

FVN
Name:	~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
Formula:	C19 H24 N2 O4
SMILES:	COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1
InChi:	InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1
Definition date:	2018-07-31
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide

J9S

J9S
Name:	N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine
Formula:	C25 H23 N3 O7 S2
SMILES:	N(C(c1c(cccc1)OC)C(N(Cc2cccs2)CC(=O)O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O
InChi:	InChI=1S/C25H23N3O7S2/c1-35-21-7-3-2-6-19(21)24(25(32)28(15-23(30)31)14-17-5-4-12-36-17)27-37(33,34)18-9-10-20-16(13-18)8-11-22(29)26-20/h2-13,24,27H,14-15H2,1H3,(H,26,29)(H,30,31)/t24-/m0/s1
Definition date:	2018-08-27
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine

J9V

J9V
Name:	N-[(2R)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine
Formula:	C25 H23 N3 O7 S2
SMILES:	N(C(c1c(cccc1)OC)C(N(Cc2cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O
InChi:	InChI=1S/C25H23N3O7S2/c1-35-21-7-3-2-6-19(21)24(25(32)28(15-23(30)31)14-17-5-4-12-36-17)27-37(33,34)18-9-10-20-16(13-18)8-11-22(29)26-20/h2-13,24,27H,14-15H2,1H3,(H,26,29)(H,30,31)/t24-/m1/s1
Definition date:	2018-08-27
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	N-[(2R)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine

JA4

JA4
Name:	N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine
Formula:	C25 H22 Cl N3 O7 S2
SMILES:	C2=Cc1cc(c(Cl)cc1NC2=O)S(NC(c3ccccc3OC)C(=O)N(CC(=O)O)Cc4cccs4)(=O)=O
InChi:	InChI=1S/C25H22ClN3O7S2/c1-36-20-7-3-2-6-17(20)24(25(33)29(14-23(31)32)13-16-5-4-10-37-16)28-38(34,35)21-11-15-8-9-22(30)27-19(15)12-18(21)26/h2-12,24,28H,13-14H2,1H3,(H,27,30)(H,31,32)/t24-/m1/s1
Definition date:	2018-08-27
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine

JA7

JA7
Name:	5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid
Formula:	C29 H29 N3 O9 S2
SMILES:	c3(S(NC(c1c(cccc1)OCCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(=O)C=Cc4c3
InChi:	InChI=1S/C29H29N3O9S2/c33-25-13-10-19-16-21(11-12-23(19)30-25)43(39,40)31-28(29(38)32(18-27(36)37)17-20-6-5-15-42-20)22-7-1-2-8-24(22)41-14-4-3-9-26(34)35/h1-2,5-8,10-13,15-16,28,31H,3-4,9,14,17-18H2,(H,30,33)(H,34,35)(H,36,37)/t28-/m1/s1
Definition date:	2018-08-27
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid

JAJ

JAJ
Name:	4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid
Formula:	C28 H27 N3 O9 S2
SMILES:	N(C(c1c(cccc1)OCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O
InChi:	InChI=1S/C28H27N3O9S2/c32-24-12-9-18-15-20(10-11-22(18)29-24)42(38,39)30-27(21-6-1-2-7-23(21)40-13-3-8-25(33)34)28(37)31(17-26(35)36)16-19-5-4-14-41-19/h1-2,4-7,9-12,14-15,27,30H,3,8,13,16-17H2,(H,29,32)(H,33,34)(H,35,36)/t27-/m1/s1
Definition date:	2018-08-27
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid

GJG

GJG
Name:	6-(cyclohexylamino)pyridine-3-carboxamide
Formula:	C12 H17 N3 O
SMILES:	n1cc(ccc1NC2CCCCC2)C(=O)N
InChi:	InChI=1S/C12H17N3O/c13-12(16)9-6-7-11(14-8-9)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,13,16)(H,14,15)
Definition date:	2018-05-23
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	6-(cyclohexylamino)pyridine-3-carboxamide

GKY

GKY
Name:	N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine
Formula:	C23 H33 N O2
SMILES:	c1(ccc(c(c1)OCCc2ccccc2)OC)CCN(CCC)CCC
InChi:	InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
Definition date:	2018-05-29
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine

GM4

GM4
Name:	(2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol
Formula:	C19 H27 N O
SMILES:	C1(C)C2(c3c(CC1N(CC2)C[C@H]=C(C)C)ccc(c3)O)C
InChi:	InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
Definition date:	2018-05-29
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	(2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol

GMJ

GMJ
Name:	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
Formula:	C21 H23 Cl F N O2
SMILES:	C(CC(c1ccc(F)cc1)=O)CN2CCC(O)(CC2)c3ccc(cc3)Cl
InChi:	InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
Definition date:	2018-05-30
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

GQ5

GQ5
Name:	1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide
Formula:	C22 H24 N6 O
SMILES:	C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2
InChi:	InChI=1S/C22H24N6O/c1-14-4-3-9-28(14)13-21-25-18-7-6-17(11-19(18)26-21)24-22(29)15-5-8-20-16(10-15)12-23-27(20)2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,29)(H,25,26)/t14-/m0/s1
Definition date:	2018-10-02
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide

GQ8

GQ8
Name:	1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide
Formula:	C24 H26 N6 O
SMILES:	C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(ncc5c4)C6CC6)ccc3n2
InChi:	InChI=1S/C24H26N6O/c1-15-3-2-10-29(15)14-23-27-20-8-5-18(12-21(20)28-23)26-24(31)16-4-9-22-17(11-16)13-25-30(22)19-6-7-19/h4-5,8-9,11-13,15,19H,2-3,6-7,10,14H2,1H3,(H,26,31)(H,27,28)/t15-/m0/s1
Definition date:	2018-10-02
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide

GUQ

GUQ
Name:	3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
Formula:	C18 H13 N3 O3 S
SMILES:	COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=O
InChi:	InChI=1S/C18H13N3O3S/c1-24-12-8-4-2-6-10(12)14-15(17(23)21-16(14)22)20-18-19-11-7-3-5-9-13(11)25-18/h2-9H,1H3,(H2,19,20,21,22,23)
Definition date:	2018-10-10
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione

F5G

F5G
Name:	(2R,3R,4S,5R,6S)-3-(acetylamino)-5-(formylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:	C18 H28 N4 O16 P2
SMILES:	C(OP(OP(OC1C(NC(=O)C)C(C(NC=O)C(C)O1)O)(=O)O)(O)=O)C3C(C(C(N2C(NC(C=C2)=O)=O)O3)O)O
InChi:	InChI=1S/C18H28N4O16P2/c1-7-11(19-6-23)14(27)12(20-8(2)24)17(35-7)37-40(32,33)38-39(30,31)34-5-9-13(26)15(28)16(36-9)22-4-3-10(25)21-18(22)29/h3-4,6-7,9,11-17,26-28H,5H2,1-2H3,(H,19,23)(H,20,24)(H,30,31)(H,32,33)(H,21,25,29)/t7-,9+,11-,12+,13+,14-,15+,16+,17+/m0/s1
Definition date:	2018-02-28
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	(2R,3R,4S,5R,6S)-3-(acetylamino)-5-(formylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

L55

L55
Name:	N-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Formula:	C26 H26 N6 O3 S
SMILES:	Cn1cc(cn1)C(=O)Nc2cccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)c2
InChi:	InChI=1S/C26H26N6O3S/c1-17-10-18(2)29-26(28-17)36-16-24(33)30-21-7-4-6-19(11-21)15-35-23-9-5-8-22(12-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)
Definition date:	2017-11-15
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	~{N}-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide

L5C

L5C
Name:	N-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Formula:	C26 H26 N6 O3 S
SMILES:	Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2
InChi:	InChI=1S/C26H26N6O3S/c1-17-11-18(2)29-26(28-17)36-16-24(33)30-22-6-4-5-19(12-22)15-35-23-9-7-21(8-10-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)
Definition date:	2017-11-15
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	~{N}-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide

JXD

JXD
Name:	2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose
Formula:	C46 H78 N2 O17 P2
SMILES:	C1(O)C(O)C(C(OC1CO)OC2C(O)C(C(OC2CO)OP(=O)(OP(O)(OC[C@H]=C(CC[C@H]=C(C)CC[C@H]=C(CCC=C(CCC=C(/C)CC[C@H]=C(C)C)C)C)C)=O)O)NC(C)=O)NC(C)=O
InChi:	InChI=1S/C46H78N2O17P2/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)25-26-60-66(56,57)65-67(58,59)64-46-40(48-36(9)52)43(55)44(38(28-50)62-46)63-45-39(47-35(8)51)42(54)41(53)37(27-49)61-45/h15,17,19,21,23,25,37-46,49-50,53-55H,10-14,16,18,20,22,24,26-28H2,1-9H3,(H,47,51)(H,48,52)(H,56,57)(H,58,59)/b30-17+,31-19+,32-21-,33-23-,34-25-/t37-,38-,39+,40-,41-,42-,43-,44-,45+,46-/m1/s1
Definition date:	2018-10-09
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose

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