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WYY
WYY
Name:3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
Formula:C14 H18 N4 O2
SMILES:c13c(ncnc1N2CCCC(CCC(O)=O)C2)ncc3
InChi:InChI=1S/C14H18N4O2/c19-12(20)4-3-10-2-1-7-18(8-10)14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,1-4,7-8H2,(H,19,20)(H,15,16,17)/t10-/m0/s1
Definition date:2020-11-18
Last modified:2022-07-08
Release date:2022-07-13
Identifier:3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
RXX
RXX
Name:9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine
Formula:C14 H13 N7 O S
SMILES:Nc1nc(N)nc2c1ncn2Cc1csc(n1)c1oc(C)cc1
InChi:InChI=1S/C14H13N7OS/c1-7-2-3-9(22-7)13-18-8(5-23-13)4-21-6-17-10-11(15)19-14(16)20-12(10)21/h2-3,5-6H,4H2,1H3,(H4,15,16,19,20)
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine
K8O
K8O
Name:6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:C14 H17 F2 N3
SMILES:Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1
InChi:InChI=1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
RY6
RY6
Name:(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C18 H17 N3 O5
SMILES:NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m0/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
RYC
RYC
Name:(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C18 H17 N3 O5
SMILES:NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m1/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
K90
K90
Name:4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
Formula:C14 H20 N4
SMILES:Cc1cc(C#CCN2CCN(C)CC2)nc(N)c1
InChi:InChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
RYI
RYI
Name:(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
Formula:C14 H18 N4 O2 S
SMILES:O=S1(=O)CCC2(CCCN(C2)c2ncnc3[NH]ccc32)C1
InChi:InChI=1S/C14H18N4O2S/c19-21(20)7-4-14(9-21)3-1-6-18(8-14)13-11-2-5-15-12(11)16-10-17-13/h2,5,10H,1,3-4,6-9H2,(H,15,16,17)/t14-/m1/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
RYQ
RYQ
Name:9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
Formula:C10 H11 N7 S
SMILES:Cc1nc(Cn2cnc3c(N)nc(N)nc23)cs1
InChi:InChI=1S/C10H11N7S/c1-5-14-6(3-18-5)2-17-4-13-7-8(11)15-10(12)16-9(7)17/h3-4H,2H2,1H3,(H4,11,12,15,16)
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
K9C
K9C
Name:4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
Formula:C10 H13 N3
SMILES:Cc1cc(C#CCNC)nc(N)c1
InChi:InChI=1S/C10H13N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,5H2,1-2H3,(H2,11,13)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
L3X
L3X
Name:3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)
Formula:C12 H18 N7 O7 P
SMILES:O=P(O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1NC(=O)CN
InChi:InChI=1S/C12H18N7O7P/c13-1-6(20)18-7-5(2-25-27(22,23)24)26-12(9(7)21)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,21H,1-2,13H2,(H,18,20)(H2,14,15,16)(H2,22,23,24)/t5-,7-,9-,12-/m1/s1
Definition date:2022-02-25
Last modified:2022-07-08
Release date:2022-07-13
Identifier:3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)
QLF
QLF
Name:(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C19 H19 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m0/s1
Definition date:2022-06-14
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
QLU
QLU
Name:(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C19 H19 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m1/s1
Definition date:2022-06-14
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
O5X
O5X
Name:6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:C12 H17 N3
SMILES:Cc1cc(C#CCCN(C)C)nc(N)c1
InChi:InChI=1S/C12H17N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,5,7H2,1-3H3,(H2,13,14)
Definition date:2022-04-25
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
O6I
O6I
Name:6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine
Formula:C12 H21 N3
SMILES:Cc1cc(CCCCN(C)C)nc(N)c1
InChi:InChI=1S/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)
Definition date:2022-04-25
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine
M5L
M5L
Name:6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
Formula:C14 H21 F2 N3
SMILES:Cc1cc(CCCN2CCC(F)(F)CC2)nc(N)c1
InChi:InChI=1S/C14H21F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,2-8H2,1H3,(H2,17,18)
Definition date:2022-03-14
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
KKU
KKU
Name:4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
Formula:C10 H17 N3
SMILES:Cc1cc(CCCNC)nc(N)c1
InChi:InChI=1S/C10H17N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,3-5H2,1-2H3,(H2,11,13)
Definition date:2022-02-04
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
KL0
KL0
Name:6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine
Formula:C11 H19 N3
SMILES:Cc1cc(CCCN(C)C)nc(N)c1
InChi:InChI=1S/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13)
Definition date:2022-02-04
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine
KMI
KMI
Name:4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
Formula:C14 H17 N3
SMILES:Cc1cc(nc(N)c1)c1cccc(CNC)c1
InChi:InChI=1S/C14H17N3/c1-10-6-13(17-14(15)7-10)12-5-3-4-11(8-12)9-16-2/h3-8,16H,9H2,1-2H3,(H2,15,17)
Definition date:2022-02-04
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
KMR
KMR
Name:4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
Formula:C14 H24 N4
SMILES:Cc1cc(CCCN2CCN(C)CC2)nc(N)c1
InChi:InChI=1S/C14H24N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,3-9H2,1-2H3,(H2,15,16)
Definition date:2022-02-07
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
K7U
K7U
Name:6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:C12 H13 F2 N3
SMILES:Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1
InChi:InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
K8F
K8F
Name:6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
Formula:C12 H17 F2 N3
SMILES:Cc1cc(nc(N)c1)CCCN1CC(F)(F)C1
InChi:InChI=1S/C12H17F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,2-4,7-8H2,1H3,(H2,15,16)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
BGI
BGI
Name:(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
Formula:C20 H25 N5 O10
SMILES:Oc1ccc(nc1)C(O)C(C)C(N)C(=O)NC(C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O
InChi:InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
Synonyms:Nikkomycin Z
Definition date:2021-11-15
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
BJ9
BJ9
Name:1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)
Formula:C17 H23 N5 O14
SMILES:NC(=O)OCC(O)C(O)C(N)C(=O)NC(C1OC(N2C=C(C(=O)NC2=O)C(=O)O)C(O)C1O)C(=O)O
InChi:InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1
Synonyms:Polyoxin d
Definition date:2021-11-15
Last modified:2022-07-08
Release date:2022-07-13
Identifier:1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)
D9X
D9X
Name:(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
Formula:C63 H81 N5 O14
SMILES:CC(C)CN1CCN(CC1)c1cc2OC3C4NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc2c(OCc2ccc(CN3CCOCC3)cc2)c1)c6C5=O
InChi:InChI=1S/C63H81N5O14/c1-34(2)31-66-20-22-68(23-21-66)44-29-46(78-33-43-17-15-42(16-18-43)32-67-24-27-77-28-25-67)51-47(30-44)81-60-52(64-51)48-49-56(72)40(8)59-50(48)61(74)63(10,82-59)79-26-19-45(76-11)37(5)58(80-41(9)69)39(7)55(71)38(6)54(70)35(3)13-12-14-36(4)62(75)65-53(60)57(49)73/h12-19,26,29-30,34-35,37-39,45,53-55,58,60,70-72H,20-25,27-28,31-33H2,1-11H3,(H,65,75)/b13-12+,26-19+,36-14-/t35-,37+,38+,39+,45-,53-,54-,55+,58+,60?,63-/m0/s1
Definition date:2021-11-29
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
2QI
2QI
Name:calcitroic acid
Formula:C23 H34 O4
SMILES:C[CH](CC(O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1
Synonyms:(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid
Definition date:2021-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid

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