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1KK

1KK
Name:	(S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid
Formula:	C11 H16 N5 O6 P
SMILES:	Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C11H16N5O6P/c12-9-8-10(14-5-13-9)16(6-15-8)2-1-3-22-7(11(17)18)4-23(19,20)21/h5-7H,1-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t7-/m1/s1
Definition date:	2021-06-14
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{S})-2-[3-(6-aminopurin-9-yl)propoxy]-3-phosphono-propanoic acid

VUS

VUS
Name:	3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C10 H20 B N2 O5
SMILES:	O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C10H20BN2O5/c14-9(15)8-10(2-1-4-11(16,17)18)3-5-12-7(10)6-13-8/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(3aS,4S,6aR)-4-carboxyhexahydropyrrolo[3,4-b]pyrrol-3a(1H)-yl]propyl}(trihydroxido)borate(1-)

VUV

VUV
Name:	3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C8 H17 B N O5
SMILES:	O=C(O)C1NCCC1CCC[B-](O)(O)O
InChi:	InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl}(trihydroxido)borate(1-)

VUY

VUY
Name:	3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C9 H17 B N O5 S
SMILES:	O=C(O)C1NCC2SCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H17BNO5S/c12-8(13)7-9(2-1-3-10(14,15)16)5-17-6(9)4-11-7/h6-7,11,14-16H,1-5H2,(H,12,13)/q-1/t6-,7+,9-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-10-06
Identifier:	{3-[(1S,2S,5R)-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

VV1

VV1
Name:	3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C9 H18 B N2 O5
SMILES:	O=C(O)C1NCC2NCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

VV4

VV4
Name:	3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C10 H20 B N2 O5
SMILES:	O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O
InChi:	InChI=1S/C10H20BN2O5/c14-9(15)10-3-5-12-8(6-13-10)7(10)2-1-4-11(16,17)18/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10+/m1/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(1R,5S,8R)-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl}(trihydroxido)borate(1-)

X8Y

X8Y
Name:	(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C19 H30 N6 O7
SMILES:	N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+](=O)[O-])cc(cc2)N=[N+]=[N-]
InChi:	InChI=1S/C19H30N6O7/c20-24-23-12-5-6-13(15(9-12)25(31)32)21-7-3-1-2-4-8-22-14-10-19(30,11-26)18(29)17(28)16(14)27/h5-6,9,14,16-18,21-22,26-30H,1-4,7-8,10-11H2/t14-,16-,17+,18-,19-/m0/s1
Definition date:	2020-12-06
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

XV7

XV7
Name:	9H-fluorene-2,7-disulfonate
Formula:	C13 H10 O6 S2
SMILES:	c12c(ccc(S(O)(=O)=O)c1)c3ccc(cc3C2)S(O)(=O)=O
InChi:	InChI=1S/C13H10O6S2/c14-20(15,16)10-1-3-12-8(6-10)5-9-7-11(21(17,18)19)2-4-13(9)12/h1-4,6-7H,5H2,(H,14,15,16)(H,17,18,19)
Definition date:	2021-01-15
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	9H-fluorene-2,7-disulfonic acid

VKZ

VKZ
Name:	4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
Formula:	C24 H30 Cl Ir N4 O3 S
SMILES:	CC1C(C)C(C)C(C)C1C.Nc2cc[n+]3[Ir](Cl)N(CCc4ccc(cc4)[S](N)(=O)=O)C(=O)c3c2
InChi:	InChI=1S/C14H16N4O3S.C10H15.ClH.Ir/c15-11-6-8-17-13(9-11)14(19)18-7-5-10-1-3-12(4-2-10)22(16,20)21
Definition date:	2021-05-26
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	4-[2-(4'-azanyl-1-chloranyl-2,3,4,5,6-pentamethyl-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide

VL2

VL2
Name:	4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
Formula:	C24 H28 Cl Ir N4 O5 S
SMILES:	CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2
InChi:	InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18(20)21)6-8-16-13
Definition date:	2021-05-26
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	4-[2-(1-chloranyl-2,3,4,5,6-pentamethyl-4'-nitro-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide

UGH

UGH
Name:	WR-1065
Formula:	C5 H14 N2 S
SMILES:	NCCCNCCS
InChi:	InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
Definition date:	2021-02-16
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-(3-azanylpropylamino)ethanethiol

VAJ

VAJ
Name:	[1,1'-biphenyl]-3,4'-dicarboxylic acid
Formula:	C14 H10 O4
SMILES:	c2(ccc(c1cc(ccc1)C(=O)O)cc2)C(O)=O
InChi:	InChI=1S/C14H10O4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)(H,17,18)
Definition date:	2020-07-22
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	[1,1'-biphenyl]-3,4'-dicarboxylic acid

WOM

WOM
Name:	Picloram
Formula:	C6 H3 Cl3 N2 O2
SMILES:	c1(N)c(Cl)c(C(O)=O)nc(c1Cl)Cl
InChi:	InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
Synonyms:	4-amino-3,5,6-trichloropyridine-2-carboxylic acid
Definition date:	2020-11-01
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	4-amino-3,5,6-trichloropyridine-2-carboxylic acid

7YV

7YV
Name:	(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid
Formula:	C17 H23 N O
SMILES:	Cc1cc(C)c(NC(=O)[CH]2C[CH]3CC[CH]2C3)c(C)c1
InChi:	InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1
Definition date:	2021-11-03
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(1~{S},2~{S},4~{R})-~{N}-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

1MI

1MI
Name:	2-(hydroxymethyl)butane-1,4-diol
Formula:	C5 H12 O3
SMILES:	OCCC(CO)CO
InChi:	InChI=1S/C5H12O3/c6-2-1-5(3-7)4-8/h5-8H,1-4H2
Definition date:	2021-07-05
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-(hydroxymethyl)butane-1,4-diol

N9B

N9B
Name:	1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
Formula:	C20 H20 O5
SMILES:	COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(OC)c23
InChi:	InChI=1S/C20H20O5/c1-11-8-12-9-17(23-3)19(24-4)20(25-5)18(12)13-6-7-16(22-2)15(21)10-14(11)13/h6-7,9-10H,1,8H2,2-5H3
Definition date:	2019-11-19
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one

466

466
Name:	N-[6-(3-ethoxyphenyl)-1H-indazol-3-yl]benzamide
Formula:	C22 H19 N3 O2
SMILES:	CCOc1cccc(c1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
InChi:	InChI=1S/C22H19N3O2/c1-2-27-18-10-6-9-16(13-18)17-11-12-19-20(14-17)24-25-21(19)23-22(26)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H2,23,24,25,26)
Definition date:	2021-06-28
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	~{N}-[6-(3-ethoxyphenyl)-1~{H}-indazol-3-yl]benzamide

48J

48J
Name:	dihydroxyacetic acid
Formula:	C2 H4 O4
SMILES:	O=C(O)C(O)O
InChi:	InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)
Synonyms:	glyoxylate hydrate
Definition date:	2021-07-08
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	dihydroxyacetic acid

54I

54I
Name:	(3E)-3-(hydroxyimino)propanoic acid
Formula:	C3 H5 N O3
SMILES:	O=C(O)CC=NO
InChi:	InChI=1S/C3H5NO3/c5-3(6)1-2-4-7/h2,7H,1H2,(H,5,6)/b4-2+
Definition date:	2021-07-15
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(3E)-3-(hydroxyimino)propanoic acid

A1I

A1I
Name:	N-(cyclopent-3-ene-1-carbonyl)-L-histidine
Formula:	C12 H15 N3 O3
SMILES:	O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1
InChi:	InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
Definition date:	2021-11-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	N-(cyclopent-3-ene-1-carbonyl)-L-histidine

4RH

4RH
Name:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine
Formula:	C6 H15 N O2
SMILES:	COCCOC[CH](C)N
InChi:	InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m1/s1
Definition date:	2021-07-07
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine

4SW

4SW
Name:	(2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine
Formula:	C9 H21 N O3
SMILES:	COCCOC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9+/m0/s1
Definition date:	2021-07-07
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine

53D

53D
Name:	1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
Formula:	C24 H34 F N5 O2
SMILES:	CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
InChi:	InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32)
Definition date:	2021-08-19
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	1-cyclopropyl-~{N}-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide

6IB

6IB
Name:	2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
Formula:	C32 H45 N3 O3
SMILES:	CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1
InChi:	InChI=1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3
Definition date:	2021-09-15
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine

3I0

3I0
Name:	4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
Formula:	C10 H9 N O7 S2
SMILES:	O=S(=O)(O)c1cc2cc(cc(O)c2c(N)c1)S(=O)(=O)O
InChi:	InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
Definition date:	2021-07-05
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	4-amino-5-hydroxynaphthalene-2,7-disulfonic acid

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