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0BS

0BS
Name:	2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide
Formula:	C21 H19 N3 O3 S
SMILES:	NC(=N)c1sc(CNC(=O)Cc2ccc3OCOc3c2)c(c1)c4ccccc4
InChi:	InChI=1S/C21H19N3O3S/c22-21(23)18-10-15(14-4-2-1-3-5-14)19(28-18)11-24-20(25)9-13-6-7-16-17(8-13)27-12-26-16/h1-8,10H,9,11-12H2,(H3,22,23)(H,24,25)
Definition date:	2021-06-04
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide

UQE

UQE
Name:	(2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide
Formula:	C21 H20 N6 O5 S2
SMILES:	ONC(=O)[CH](Cc1ccc(O)cc1)n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2
InChi:	InChI=1S/C21H20N6O5S2/c28-16-6-4-14(5-7-16)11-18(21(29)25-30)27-13-15(24-26-27)12-23-34(31,32)20-9-8-19(33-20)17-3-1-2-10-22-17/h1-10,13,18,23,28,30H,11-12H2,(H,25,29)/t18-/m0/s1
Definition date:	2021-03-08
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	(2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide

USK

USK
Name:	(3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide
Formula:	C23 H23 N5 O5 S2
SMILES:	ONC(=O)C[CH](Cc1ccc(O)cc1)n2nncc2CN[S](=O)(=O)c3sc(cc3)c4ccccc4
InChi:	InChI=1S/C23H23N5O5S2/c29-20-8-6-16(7-9-20)12-18(13-22(30)26-31)28-19(14-24-27-28)15-25-35(32,33)23-11-10-21(34-23)17-4-2-1-3-5-17/h1-11,14,18,25,29,31H,12-13,15H2,(H,26,30)/t18-/m0/s1
Definition date:	2021-03-12
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	(3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide

IRZ

IRZ
Name:	N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C24 H32 Cl N3 O5
SMILES:	Clc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=O
InChi:	InChI=1S/C24H32ClN3O5/c1-14(2)8-21(23(31)27-19(12-29)10-16-6-7-26-22(16)30)28-24(32)33-13-17-11-20(17)15-4-3-5-18(25)9-15/h3-5,9,12,14,16-17,19-21H,6-8,10-11,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-/m0/s1
Definition date:	2022-01-27
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

IS5

IS5
Name:	N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C24 H32 F N3 O5
SMILES:	Fc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=O
InChi:	InChI=1S/C24H32FN3O5/c1-14(2)8-21(23(31)27-19(12-29)10-16-6-7-26-22(16)30)28-24(32)33-13-17-11-20(17)15-4-3-5-18(25)9-15/h3-5,9,12,14,16-17,19-21H,6-8,10-11,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-/m0/s1
Definition date:	2022-01-27
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

ISG

ISG
Name:	N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide
Formula:	C24 H33 N3 O5
SMILES:	CC(C)CC(NC(=O)OCC1CC1c1ccccc1)C(=O)NC(CC1CCNC1=O)C=O
InChi:	InChI=1S/C24H33N3O5/c1-15(2)10-21(23(30)26-19(13-28)11-17-8-9-25-22(17)29)27-24(31)32-14-18-12-20(18)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18-,19-,20-,21-/m0/s1
Definition date:	2022-01-27
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide

8RJ

8RJ
Name:	(R)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE
Formula:	C8 H13 N2 O7 P
SMILES:	P(OCC(CN1C(NC(=O)C(C)=C1)=O)O)(O)(O)=O
InChi:	InChI=1S/C8H13N2O7P/c1-5-2-10(8(13)9-7(5)12)3-6(11)4-17-18(14,15)16/h2,6,11H,3-4H2,1H3,(H,9,12,13)(H2,14,15,16)/t6-/m1/s1
Definition date:	2017-03-03
Last modified:	2022-06-13
Release date:	2017-06-21
Identifier:	(2R)-2-hydroxy-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propyl dihydrogen phosphate

QBT

QBT
Name:	[(2R,3S,5R)-3-HYDROXY-5-[(5S)-5-METHYL-2,4-DIOXO-1,3-DIAZINAN-1-YL]OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:	C10 H17 N2 O8 P
SMILES:	C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:	InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6-,7+,8+/m0/s1
Definition date:	2010-12-08
Last modified:	2022-06-13
Identifier:	[(2R,3S,5R)-3-hydroxy-5-[(5S)-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

92F

92F
Name:	7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
Formula:	C13 H14 N5 O7 P
SMILES:	P(=O)(O)(O)OCC1OC(CC1O)N2C=C3C(=NC2=O)N=C(C(=C3)C#N)N
InChi:	InChI=1S/C13H14N5O7P/c14-3-6-1-7-4-18(13(20)17-12(7)16-11(6)15)10-2-8(19)9(25-10)5-24-26(21,22)23/h1,4,8-10,19H,2,5H2,(H2,21,22,23)(H2,15,16,17,20)/t8-,9+,10+/m0/s1
Definition date:	2017-12-01
Last modified:	2022-06-13
Release date:	2018-11-21
Identifier:	7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

T23

T23
Name:	2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE-5'-PHOSPHATE
Formula:	C12 H19 N2 O8 P
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(C(C2OC)C)COP(=O)(O)O
InChi:	InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1
Definition date:	1999-12-29
Last modified:	2022-06-13
Identifier:	3'-deoxy-3',5-dimethyl-2'-O-methyluridine 5'-(dihydrogen phosphate)

T2S

T2S
Name:	THYMIDINE-5'-DITHIOPHOSPHORATE
Formula:	C10 H15 N2 O6 P S2
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)S
InChi:	InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1
Definition date:	2001-11-02
Last modified:	2022-06-13
Identifier:	5'-O-[(dithiophosphono)]thymidine

ZM2

ZM2
Name:	(1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
Formula:	C6 H18 O24 P6
SMILES:	O=P(O)(O)OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP(=O)(O)O
InChi:	InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1
Definition date:	2022-01-21
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	(1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

G7R

G7R
Name:	4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-2-amine
Formula:	C31 H36 N4 O6
SMILES:	COc1ccc(cc1OC)CCNc1nc2cc(OC)c(OC)cc2c(n1)N1Cc2cc(OC)c(cc2CC1)OC
InChi:	InChI=1S/C31H36N4O6/c1-36-24-8-7-19(13-25(24)37-2)9-11-32-31-33-23-17-29(41-6)28(40-5)16-22(23)30(34-31)35-12-10-20-14-26(38-3)27(39-4)15-21(20)18-35/h7-8,13-17H,9-12,18H2,1-6H3,(H,32,33,34)
Definition date:	2021-12-17
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-2-amine

XQS

XQS
Name:	sibrafiban (active form)
Formula:	C18 H24 N4 O5
SMILES:	C1(OCC(O)=O)CCN(CC1)C(=O)C(NC(c2ccc(/C(N)=N)cc2)=O)C
InChi:	InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1
Synonyms:	({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid
Definition date:	2021-01-04
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid

7IC

7IC
Name:	6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole
Formula:	C21 H18 N2 O2 S
SMILES:	Cc1ccc2c([nH]c(c3ccccc3)c2[CH](C[N+]([O-])=O)c4sccc4)c1
InChi:	InChI=1S/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3/t17-/m0/s1
Definition date:	2021-10-05
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	6-methyl-3-[(1~{S})-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1~{H}-indole

7IR

7IR
Name:	(1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione
Formula:	C36 H39 N7 O6
SMILES:	CN1CCOCCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6cc(C)c7[nH]ncc7c6)C1=O)c3c2
InChi:	InChI=1S/C36H39N7O6/c1-22-12-24(13-26-21-39-42-31(22)26)15-29-34(45)43(2)5-7-48-9-11-49-10-8-47-6-3-4-23-14-28-32(38-19-23)41-35(46)36(28)17-25-16-27(33(44)40-29)20-37-30(25)18-36/h3-4,12-14,16,19-21,29H,5-11,15,17-18H2,1-2H3,(H,39,42)(H,40,44)(H,38,41,46)/b4-3+/t29-,36+/m1/s1
Definition date:	2021-08-09
Last modified:	2022-06-10
Release date:	2022-06-15

7IU

7IU
Name:	(1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione
Formula:	C34 H33 N5 O6
SMILES:	CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6coc7ccccc67)C1=O)c3c2
InChi:	InChI=1S/C34H33N5O6/c1-39-8-10-44-12-11-43-9-4-5-21-13-26-30(36-18-21)38-33(42)34(26)16-22-14-23(19-35-28(22)17-34)31(40)37-27(32(39)41)15-24-20-45-29-7-3-2-6-25(24)29/h2-7,13-14,18-20,27H,8-12,15-17H2,1H3,(H,37,40)(H,36,38,42)/b5-4+/t27-,34+/m1/s1
Definition date:	2021-08-09
Last modified:	2022-06-10
Release date:	2022-06-15

N0Y

N0Y
Name:	1-benzyl-4-methoxybenzene
Formula:	C14 H14 O
SMILES:	c1c(cccc1)Cc2ccc(cc2)OC
InChi:	InChI=1S/C14H14O/c1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
Definition date:	2019-04-29
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	1-benzyl-4-methoxybenzene

RKX

RKX
Name:	4-methoxybenzenecarboximidamide
Formula:	C8 H10 N2 O
SMILES:	COc1ccc(cc1)C(N)=N
InChi:	InChI=1S/C8H10N2O/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)
Definition date:	2021-12-21
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	4-methoxybenzenecarboximidamide

E3W

E3W
Name:	4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid
Formula:	C29 H25 N7 O6 S
SMILES:	O=C(Nc1ccc(cc1)c1ccc(OCc2ccccc2)c(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
InChi:	InChI=1S/C29H25N7O6S/c30-27-34-28(32-21-11-13-23(14-12-21)43(31,40)41)35-36(27)29(39)33-22-9-6-19(7-10-22)20-8-15-25(24(16-20)26(37)38)42-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,39)(H,37,38)(H2,31,40,41)(H3,30,32,34,35)
Definition date:	2021-12-01
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid

WW6

WW6
Name:	N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide
Formula:	C15 H19 Cl N2 O2 S
SMILES:	NCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl
InChi:	InChI=1S/C15H19ClN2O2S/c16-14-8-4-7-13-12(14)6-5-9-15(13)21(19,20)18-11-3-1-2-10-17/h4-9,18H,1-3,10-11,17H2
Definition date:	2022-03-28
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide

WW9

WW9
Name:	N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide
Formula:	C17 H23 Cl N2 O2 S
SMILES:	NCCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl
InChi:	InChI=1S/C17H23ClN2O2S/c18-16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)20-13-5-3-1-2-4-12-19/h6-11,20H,1-5,12-13,19H2
Definition date:	2022-03-28
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide

7S3

7S3
Name:	[(2R,3S,4R,5R)-5-(1-methyl-6-oxidanylidene-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C11 H15 N4 O8 P
SMILES:	CN1C=Nc2n(cnc2C1=O)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C11H15N4O8P/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-8(17)7(16)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,16-17H,2H2,1H3,(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Synonyms:	1-methyl inosinic acid
Definition date:	2021-10-15
Last modified:	2022-06-08
Release date:	2022-05-04
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(1-methyl-6-oxidanylidene-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

5FD

5FD
Name:	5'-FLUORO-5'-DEOXYADENOSINE
Formula:	C10 H12 F N5 O3
SMILES:	Nc1ncnc2c1ncn2C1OC(CF)C(O)C1O
InChi:	InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
Definition date:	2003-12-16
Last modified:	2022-06-06
Identifier:	5'-deoxy-5'-fluoroadenosine

ZGG

ZGG
Name:	8-(2-methoxyphenyl)-10-(4-phenylphenyl)-1$l^{4},8-diazabicyclo[5.3.0]deca-1(7),9-diene
Formula:	C27 H27 N2 O
SMILES:	COc1ccccc1n1cc([n+]2CCCCCc21)c1ccc(cc1)c1ccccc1
InChi:	InChI=1S/C27H27N2O/c1-30-26-13-8-7-12-24(26)29-20-25(28-19-9-3-6-14-27(28)29)23-17-15-22(16-18-23)21-10-4-2-5-11-21/h2,4-5,7-8,10-13,15-18,20H,3,6,9,14,19H2,1H3/q+1
Definition date:	2021-04-20
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	3-([1,1'-biphenyl]-4-yl)-1-(2-methoxyphenyl)-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium

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