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TN9

TN9
Name:	N-[[1-[2-[2-(2-hexoxyethoxy)ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl]-1-(1H-1,2,3-triazol-4-yl)-N-(2H-1,2,3-triazol-4-ylmethyl)methanamine
Formula:	C21 H36 N10 O3
SMILES:	CCCCCCOCCOCCOCCn1cc(CN(Cc2cn[nH]n2)Cc3c[nH]nn3)nn1
InChi:	InChI=1S/C21H36N10O3/c1-2-3-4-5-7-32-9-11-34-12-10-33-8-6-31-18-21(26-29-31)17-30(15-19-13-22-27-24-19)16-20-14-23-28-25-20/h13-14,18H,2-12,15-17H2,1H3,(H,22,24,27)(H,23,25,28)
Definition date:	2023-04-27
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	~{N}-[[1-[2-[2-(2-hexoxyethoxy)ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl]-1-(1~{H}-1,2,3-triazol-4-yl)-~{N}-(2~{H}-1,2,3-triazol-4-ylmethyl)methanamine

C74

C74
Name:	4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
Formula:	C16 H15 N4 O4 S
SMILES:	O=[S+](=O)Oc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
InChi:	InChI=1S/C16H15N4O4S/c21-25(22)24-12-3-1-2-11(8-12)13-9-17-15-14(13)16(19-10-18-15)20-4-6-23-7-5-20/h1-3,8-10H,4-7H2,(H,17,18,19)/q+1
Definition date:	2023-05-23
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	4-[5-[3-[bis(oxidanylidene)-$l^{5}-sulfanyl]oxyphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

S7L

S7L
Name:	1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
Formula:	C24 H22 N2
SMILES:	C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+](Cc4ccccc4)cc3
InChi:	InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2
Definition date:	2023-04-11
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium

S8I

S8I
Name:	1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium
Formula:	C14 H18 N2
SMILES:	CC[n+]1ccc(cc1)c2cc[n+](CC)cc2
InChi:	InChI=1S/C14H18N2/c1-3-15-9-5-13(6-10-15)14-7-11-16(4-2)12-8-14/h5-12H,3-4H2,1-2H3/q+2
Definition date:	2023-04-11
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium

UEX

UEX
Name:	6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
Formula:	C25 H23 Cl N6 O3
SMILES:	C[CH](Nc1ccc(Cl)nc1C(O)=O)c2cc(C)cc3C(=O)N(C)C(=Nc23)N4Cc5ccncc5C4
InChi:	InChI=1S/C25H23ClN6O3/c1-13-8-17(14(2)28-19-4-5-20(26)29-22(19)24(34)35)21-18(9-13)23(33)31(3)25(30-21)32-11-15-6-7-27-10-16(15)12-32/h4-10,14,28H,11-12H2,1-3H3,(H,34,35)/t14-/m1/s1
Definition date:	2023-09-08
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	6-chloranyl-3-[[(1~{R})-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

UJ3

UJ3
Name:	1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea
Formula:	C22 H22 F N3 O3
SMILES:	CC(C)[CH](NC(=O)Nc1ccc2C(=O)NCc2c1)c3oc4ccc(F)cc4c3C
InChi:	InChI=1S/C22H22FN3O3/c1-11(2)19(20-12(3)17-9-14(23)4-7-18(17)29-20)26-22(28)25-15-5-6-16-13(8-15)10-24-21(16)27/h4-9,11,19H,10H2,1-3H3,(H,24,27)(H2,25,26,28)/t19-/m0/s1
Synonyms:	SCHEMBL24756013
Definition date:	2023-09-08
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	1-[(1~{S})-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea

V3X

V3X
Name:	(2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide
Formula:	C16 H21 F N2 O2 S
SMILES:	CC(C)[CH](S)C(=O)N[CH](CO)Cc1c[nH]c2cccc(F)c12
InChi:	InChI=1S/C16H21FN2O2S/c1-9(2)15(22)16(21)19-11(8-20)6-10-7-18-13-5-3-4-12(17)14(10)13/h3-5,7,9,11,15,18,20,22H,6,8H2,1-2H3,(H,19,21)/t11-,15-/m0/s1
Definition date:	2023-07-05
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	(2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide

YQF

YQF
Name:	4,4,4-tris(fluoranyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]butan-1-one
Formula:	C15 H17 F4 N O
SMILES:	Fc1ccc(cc1)C2CCN(CC2)C(=O)CCC(F)(F)F
InChi:	InChI=1S/C15H17F4NO/c16-13-3-1-11(2-4-13)12-6-9-20(10-7-12)14(21)5-8-15(17,18)19/h1-4,12H,5-10H2
Definition date:	2023-12-09
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	4,4,4-tris(fluoranyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]butan-1-one

YQO

YQO
Name:	(5S)-3-(2,4-dichlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
Formula:	C13 H10 Cl2 N2 O3
SMILES:	Clc1ccc(c(Cl)c1)C2=NO[C]3(CCC(=O)NC3=O)C2
InChi:	InChI=1S/C13H10Cl2N2O3/c14-7-1-2-8(9(15)5-7)10-6-13(20-17-10)4-3-11(18)16-12(13)19/h1-2,5H,3-4,6H2,(H,16,18,19)/t13-/m0/s1
Definition date:	2023-12-11
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	(5~{S})-3-(2,4-dichlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione

VL0

VL0
Name:	2-oxidanyl-5-[[4-(phenylmethyl)phenyl]sulfamoyl]benzoic acid
Formula:	C20 H17 N O5 S
SMILES:	OC(=O)c1cc(ccc1O)[S](=O)(=O)Nc2ccc(Cc3ccccc3)cc2
InChi:	InChI=1S/C20H17NO5S/c22-19-11-10-17(13-18(19)20(23)24)27(25,26)21-16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,13,21-22H,12H2,(H,23,24)
Definition date:	2023-09-13
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	2-oxidanyl-5-[[4-(phenylmethyl)phenyl]sulfamoyl]benzoic acid

VLN

VLN
Name:	(2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Formula:	C6 H14 N2 O3
SMILES:	NC[CH]1N[CH](CO)[CH](O)[CH]1O
InChi:	InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(2-9)8-3/h3-6,8-11H,1-2,7H2/t3-,4-,5-,6+/m1/s1
Definition date:	2023-07-28
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

VMF

VMF
Name:	(2~{R},3~{R},4~{S},5~{R})-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
Formula:	C6 H13 N O4
SMILES:	OC[CH]1N[CH](CO)[CH](O)[CH]1O
InChi:	InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6+/m1/s1
Definition date:	2023-07-28
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

VMO

VMO
Name:	(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
Formula:	C6 H13 N O3
SMILES:	CN1C[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6+/m1/s1
Definition date:	2023-07-28
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol

VN0

VN0
Name:	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(methylaminomethyl)pyrrolidine-3,4-diol
Formula:	C7 H16 N2 O3
SMILES:	CNC[CH]1N[CH](CO)[CH](O)[CH]1O
InChi:	InChI=1S/C7H16N2O3/c1-8-2-4-6(11)7(12)5(3-10)9-4/h4-12H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1
Definition date:	2023-07-31
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(methylaminomethyl)pyrrolidine-3,4-diol

VNB

VNB
Name:	(2~{R},3~{R},4~{S},5~{R})-2-[(dimethylamino)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
Formula:	C8 H18 N2 O3
SMILES:	CN(C)C[CH]1N[CH](CO)[CH](O)[CH]1O
InChi:	InChI=1S/C8H18N2O3/c1-10(2)3-5-7(12)8(13)6(4-11)9-5/h5-9,11-13H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1
Definition date:	2023-08-01
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-[(dimethylamino)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

VNQ

VNQ
Name:	(2~{R},3~{S},4~{R},5~{R})-2,5-bis(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
Formula:	C7 H15 N O4
SMILES:	CN1[CH](CO)[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C7H15NO4/c1-8-4(2-9)6(11)7(12)5(8)3-10/h4-7,9-12H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1
Definition date:	2023-08-01
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2,5-bis(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol

VO0

VO0
Name:	(2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
Formula:	C7 H16 N2 O3
SMILES:	CN1[CH](CN)[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C7H16N2O3/c1-9-4(2-8)6(11)7(12)5(9)3-10/h4-7,10-12H,2-3,8H2,1H3/t4-,5-,6-,7+/m1/s1
Definition date:	2023-08-01
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol

VQC

VQC
Name:	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
Formula:	C19 H29 N O4 S
SMILES:	C[C]12CC[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](N)(=O)=O)[CH]1CCC2=O
InChi:	InChI=1S/C19H29NO4S/c1-18-9-7-13(24-25(20,22)23)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H2,20,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
Definition date:	2023-03-28
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

VQH

VQH
Name:	[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-methanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
Formula:	C20 H31 N O4 S
SMILES:	C[C]12CC[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](N)(=O)=O)[CH]1CC[CH]2C=O
InChi:	InChI=1S/C20H31NO4S/c1-19-9-7-15(25-26(21,23)24)11-13(19)3-5-16-17-6-4-14(12-22)20(17,2)10-8-18(16)19/h3,12,14-18H,4-11H2,1-2H3,(H2,21,23,24)/t14-,15+,16+,17+,18+,19+,20-/m1/s1
Definition date:	2023-03-28
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-methanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate

II1

II1
Name:	Aspergillomarasmine A
Formula:	C10 H17 N3 O8
SMILES:	NC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChi:	InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1
Synonyms:	N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid
Definition date:	2023-05-04
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid

VQW

VQW
Name:	[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},15~{R})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
Formula:	C20 H33 N O4 S
SMILES:	C[CH]1CC(=O)[C]2(C)CC[CH]3[CH](CC[CH]4C[CH](CC[C]34C)O[S](N)(=O)=O)[CH]12
InChi:	InChI=1S/C20H33NO4S/c1-12-10-17(22)20(3)9-7-16-15(18(12)20)5-4-13-11-14(25-26(21,23)24)6-8-19(13,16)2/h12-16,18H,4-11H2,1-3H3,(H2,21,23,24)/t12-,13-,14-,15-,16+,18+,19+,20-/m1/s1
Definition date:	2023-03-29
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},15~{R})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

VR3

VR3
Name:	[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
Formula:	C19 H31 N O3 S
SMILES:	C[C]12CCC[CH]1[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC2)O[S](N)(=O)=O
InChi:	InChI=1S/C19H31NO3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(23-24(20,21)22)7-11-19(13,2)17(15)8-10-18/h5,14-17H,3-4,6-12H2,1-2H3,(H2,20,21,22)/t14-,15-,16-,17-,18-,19-/m0/s1
Definition date:	2023-03-29
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate

VRI

VRI
Name:	[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
Formula:	C21 H35 N O4 S
SMILES:	CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O
InChi:	InChI=1S/C21H35NO4S/c1-13(23)17-6-7-18-16-5-4-14-12-15(26-27(22,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H2,22,24,25)/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
Definition date:	2023-03-29
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate

VRN

VRN
Name:	[(8~{R},9~{S},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
Formula:	C18 H23 N O4 S
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O[S](N)(=O)=O)ccc34)[CH]1CCC2=O
InChi:	InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
Definition date:	2023-03-29
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	[(8~{R},9~{S},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate

VS9

VS9
Name:	[(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
Formula:	C18 H25 N O3 S
SMILES:	C[C]12CCC[CH]1[CH]3CCc4cc(O[S](N)(=O)=O)ccc4[CH]3CC2
InChi:	InChI=1S/C18H25NO3S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H2,19,20,21)/t15-,16-,17+,18+/m1/s1
Definition date:	2023-03-30
Last modified:	2024-04-05
Release date:	2024-04-10
Identifier:	[(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

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