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A1A0U
A1A0U
Name:(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
Formula:C24 H32 N2 O3
SMILES:COc1ccc2cc(ccc2c1)C(=NOC)C1CCCN(C1)C1CCC(O)CC1
InChi:InChI=1S/C24H32N2O3/c1-28-23-12-7-17-14-19(6-5-18(17)15-23)24(25-29-2)20-4-3-13-26(16-20)21-8-10-22(27)11-9-21/h5-7,12,14-15,20-22,27H,3-4,8-11,13,16H2,1-2H3/b25-24-/t20-,21-,22+/m1/s1
Definition date:2024-08-02
Last modified:2025-04-04
Release date:2025-04-09
Identifier:(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
A1A0V
A1A0V
Name:{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
Formula:C23 H29 N O3
SMILES:COc1ccc2cc(ccc2c1)C(=O)C1CCCN(C1)C1CCC(O)CC1
InChi:InChI=1S/C23H29NO3/c1-27-22-11-6-16-13-18(5-4-17(16)14-22)23(26)19-3-2-12-24(15-19)20-7-9-21(25)10-8-20/h4-6,11,13-14,19-21,25H,2-3,7-10,12,15H2,1H3/t19-,20-,21+/m1/s1
Definition date:2024-08-02
Last modified:2025-04-04
Release date:2025-04-09
Identifier:{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
A1AHQ
A1AHQ
Name:4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
Formula:C14 H7 F6 N3 O2 S
SMILES:N#Cc1cc(sc1C(F)(F)F)C(=O)NC=1C=C(F)C(=O)N(CC(F)F)C=1
InChi:InChI=1S/C14H7F6N3O2S/c15-8-2-7(4-23(13(8)25)5-10(16)17)22-12(24)9-1-6(3-21)11(26-9)14(18,19)20/h1-2,4,10H,5H2,(H,22,24)
Definition date:2024-03-11
Last modified:2025-04-04
Release date:2025-04-09
Identifier:4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
A1AKY
A1AKY
Name:6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione
Formula:C11 H7 N3 O3 S
SMILES:O=C1Nc2sc(nc2C(=O)N1O)c1ccccc1
InChi:InChI=1S/C11H7N3O3S/c15-10-7-9(13-11(16)14(10)17)18-8(12-7)6-4-2-1-3-5-6/h1-5,17H,(H,13,16)
Definition date:2024-04-05
Last modified:2025-04-04
Release date:2025-04-09
Identifier:6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione
A1BGE
A1BGE
Name:5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
Formula:C20 H31 N9 O6 S2
SMILES:O=C1NC2C(CCCCCNS(=O)(=O)NCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)SCC2N1
InChi:InChI=1S/C20H31N9O6S2/c21-17-14-18(23-8-22-17)29(9-24-14)19-16(31)15(30)11(35-19)6-26-37(33,34)25-5-3-1-2-4-12-13-10(7-36-12)27-20(32)28-13/h8-13,15-16,19,25-26,30-31H,1-7H2,(H2,21,22,23)(H2,27,28,32)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
Definition date:2024-11-10
Last modified:2025-04-04
Release date:2025-04-09
Identifier:5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
A1BGF
A1BGF
Name:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
Formula:C22 H30 N10 O4 S
SMILES:O=C1NC2C(CCCCCc3cn(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)nn3)SCC2N1
InChi:InChI=1S/C22H30N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9-10,12-15,17-18,21,33-34H,1-5,7-8H2,(H2,23,24,25)(H2,27,28,35)/t12-,13+,14-,15-,17+,18+,21+/m0/s1
Definition date:2024-11-10
Last modified:2025-04-04
Release date:2025-04-09
Identifier:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
A1BIE
A1BIE
Name:N~6~-(2-methylprop-2-enoyl)-L-lysine
Formula:C10 H18 N2 O3
SMILES:NC(CCCCNC(=O)C(=C)C)C(=O)O
InChi:InChI=1S/C10H18N2O3/c1-7(2)9(13)12-6-4-3-5-8(11)10(14)15/h8H,1,3-6,11H2,2H3,(H,12,13)(H,14,15)/t8-/m0/s1
Definition date:2024-11-25
Last modified:2025-04-04
Release date:2025-04-09
Identifier:N~6~-(2-methylprop-2-enoyl)-L-lysine
A1BVQ
A1BVQ
Name:N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
Formula:C25 H25 N3 O6
SMILES:O=C1COc2ccc(cc2N1)C(=O)NC1COC(CCc2ccnc3ccc(OC)cc23)OC1
InChi:InChI=1S/C25H25N3O6/c1-31-18-4-5-20-19(11-18)15(8-9-26-20)3-7-24-33-12-17(13-34-24)27-25(30)16-2-6-22-21(10-16)28-23(29)14-32-22/h2,4-6,8-11,17,24H,3,7,12-14H2,1H3,(H,27,30)(H,28,29)
Definition date:2025-01-31
Last modified:2025-04-04
Release date:2025-04-09
Identifier:N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
A1I67
A1I67
Name:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde
Formula:C13 H26 N2 O5
SMILES:CC(C)C[CH](N)[C]1(O)O[CH](C)[CH](NC[C]1(C)O)C(O)=O
InChi:InChI=1S/C13H26N2O5/c1-7(2)5-9(14)13(19)12(4,18)6-15-10(11(16)17)8(3)20-13/h7-10,15,18-19H,5-6,14H2,1-4H3,(H,16,17)/t8-,9+,10+,12-,13+/m1/s1
Definition date:2025-03-20
Last modified:2025-04-03
Release date:2025-04-02
Identifier:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carboxylic acid
TOE
TOE
Name:2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
Formula:C7 H16 O4
SMILES:OCCOCCOCCOC
InChi:InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3
Definition date:1999-07-08
Last modified:2025-04-03
Identifier:2-[2-(2-methoxyethoxy)ethoxy]ethanol
DCY
DCY
Name:D-CYSTEINE
Formula:C3 H7 N O2 S
SMILES:O=C(O)C(N)CS
InChi:InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
Definition date:1999-07-08
Last modified:2025-04-03
Identifier:D-cysteine
A1EKR
A1EKR
Name:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
Formula:C22 H25 Cl N6 O2 S
SMILES:CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1
InChi:InChI=1S/C22H25ClN6O2S/c1-28(2)13-15-4-3-5-17(10-15)25-22-24-12-18(23)20(26-22)16-11-19(32-14-16)21(30)27-29-6-8-31-9-7-29/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,27,30)(H,24,25,26)
Definition date:2025-01-25
Last modified:2025-03-28
Release date:2025-04-02
Identifier:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
X9L
X9L
Name:5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine
Formula:C19 H23 Br N6 O3 S
SMILES:Brc1cccc(c1)CNCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C19H23BrN6O3S/c20-12-3-1-2-11(6-12)7-22-4-5-30-8-13-15(27)16(28)19(29-13)26-10-25-14-17(21)23-9-24-18(14)26/h1-3,6,9-10,13,15-16,19,22,27-28H,4-5,7-8H2,(H2,21,23,24)/t13-,15-,16-,19-/m1/s1
Definition date:2023-10-26
Last modified:2025-03-28
Release date:2025-04-02
Identifier:5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine
A1I6V
A1I6V
Name:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
Formula:C13 H16 O3
SMILES:C[CH]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O
InChi:InChI=1S/C13H16O3/c1-8-5-6-13(10(3)15,11(4)16)7-12(8)9(2)14/h5-8H,1-4H3/t8-/m1/s1
Definition date:2025-03-18
Last modified:2025-03-28
Release date:2025-04-02
Identifier:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
WNX
WNX
Name:methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
Formula:C23 H21 N5 O3
SMILES:O=C(OC)CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1ccc2cc[NH]c2c1
InChi:InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(15-5-4-14-8-9-24-18(14)10-15)17-11-16(30-2)6-7-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1
Definition date:2023-10-09
Last modified:2025-03-28
Release date:2025-04-02
Identifier:methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
A1IUY
A1IUY
Name:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
Formula:C18 H22 N2 O3 S
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C
InChi:InChI=1S/C18H22N2O3S/c1-11-13(8-6-9-15(11)20-24(3,22)23)18-14-7-4-5-10-16(21)17(14)12(2)19-18/h6,8-9,19-20H,4-5,7,10H2,1-3H3
Definition date:2024-11-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
A1IUZ
A1IUZ
Name:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
Formula:C17 H19 N O
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C
InChi:InChI=1S/C17H19NO/c1-11-7-3-4-8-13(11)17-14-9-5-6-10-15(19)16(14)12(2)18-17/h3-4,7-8,18H,5-6,9-10H2,1-2H3
Definition date:2024-11-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
A1LZY
A1LZY
Name:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:C30 H29 F N4 O4
SMILES:CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13
InChi:InChI=1S/C30H29FN4O4/c1-4-19(5-2)27-26-23(30(36)37)17-25(33-28(26)35(34-27)22-13-11-21(31)12-14-22)38-16-15-24-18(3)39-29(32-24)20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16H2,1-3H3,(H,36,37)
Definition date:2024-03-31
Last modified:2025-03-28
Release date:2025-04-02
Identifier:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
A1ATA
A1ATA
Name:(3S)-1-[4-(5-carbamimidamidopentanoyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
Formula:C23 H31 Cl F N7 O3
SMILES:O=C(N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
InChi:InChI=1S/C23H31ClFN7O3/c24-17-6-5-16(13-18(17)25)28-20(33)15-3-1-7-31(14-15)23(35)30-11-9-29(10-12-30)21(34)19-4-2-8-32(19)22(26)27/h5-6,13,15,19H,1-4,7-12,14H2,(H3,26,27)(H,28,33)/t15-,19-/m0/s1
Definition date:2024-05-28
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
A1ATE
A1ATE
Name:(3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Formula:C24 H33 Cl F N7 O4
SMILES:O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
InChi:InChI=1S/C24H33ClFN7O4/c25-18-4-3-17(11-19(18)26)29-21(35)16-10-15(14-34)12-32(13-16)24(37)31-8-6-30(7-9-31)22(36)20-2-1-5-33(20)23(27)28/h3-4,11,15-16,20,34H,1-2,5-10,12-14H2,(H3,27,28)(H,29,35)/t15-,16+,20+/m1/s1
Definition date:2024-05-28
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
A1ATZ
A1ATZ
Name:(2S)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
Formula:C28 H21 Cl N2 O5
SMILES:Clc1ccc(cc1COc1ccccc1C(Nc1cc2NC(=O)Oc2cc1)C(=O)O)c1ccccc1
InChi:InChI=1S/C28H21ClN2O5/c29-22-12-10-18(17-6-2-1-3-7-17)14-19(22)16-35-24-9-5-4-8-21(24)26(27(32)33)30-20-11-13-25-23(15-20)31-28(34)36-25/h1-15,26,30H,16H2,(H,31,34)(H,32,33)/t26-/m0/s1
Definition date:2024-05-31
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(2S)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
A1B04
A1B04
Name:N-[2-(1,3-oxazol-4-yl)ethyl]benzamide
Formula:C12 H12 N2 O2
SMILES:O=C(NCCc1cocn1)c1ccccc1
InChi:InChI=1S/C12H12N2O2/c15-12(10-4-2-1-3-5-10)13-7-6-11-8-16-9-14-11/h1-5,8-9H,6-7H2,(H,13,15)
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:N-[2-(1,3-oxazol-4-yl)ethyl]benzamide
A1B07
A1B07
Name:N-{2-chloro-4-methyl-6-[(pyrimidin-2-yl)methoxy]phenyl}-2-methoxyacetamide
Formula:C15 H16 Cl N3 O3
SMILES:COCC(=O)Nc1c(OCc2ncccn2)cc(C)cc1Cl
InChi:InChI=1S/C15H16ClN3O3/c1-10-6-11(16)15(19-14(20)9-21-2)12(7-10)22-8-13-17-4-3-5-18-13/h3-7H,8-9H2,1-2H3,(H,19,20)
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:N-{2-chloro-4-methyl-6-[(pyrimidin-2-yl)methoxy]phenyl}-2-methoxyacetamide
A1B08
A1B08
Name:(3S)-N~1~-[3-(ethylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide
Formula:C16 H22 N4 O3
SMILES:O=C(Nc1cc(ccc1)C(=O)NCC)N1CCCC(C1)C(N)=O
InChi:InChI=1S/C16H22N4O3/c1-2-18-15(22)11-5-3-7-13(9-11)19-16(23)20-8-4-6-12(10-20)14(17)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H2,17,21)(H,18,22)(H,19,23)/t12-/m0/s1
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-N~1~-[3-(ethylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide
A1B09
A1B09
Name:1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one
Formula:C13 H17 N O3
SMILES:OC1CCN(C1)C(=O)Cc1ccccc1OC
InChi:InChI=1S/C13H17NO3/c1-17-12-5-3-2-4-10(12)8-13(16)14-7-6-11(15)9-14/h2-5,11,15H,6-9H2,1H3
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one

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