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1NJ
1NJ
Name:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
Formula:C28 H31 N5 O6
SMILES:O=C(O)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H])N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3
InChi:InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
Definition date:2013-04-05
Last modified:2025-03-27
Release date:2013-08-21
Identifier:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
ONO
ONO
Name:2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOIC ACID
Formula:C28 H31 N5 O6
SMILES:O=CC(NC(=O)c3ccc(c1c(nc(OC)cc1)C(=O)Nc2ccc(cc2)C(N)N)c(C(=O)O)c3)C(C)(C)C
InChi:InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-14,21,24H,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
Definition date:2005-10-11
Last modified:2025-03-27
Identifier:2-(2-{[4-(diaminomethyl)phenyl]carbamoyl}-6-methoxypyridin-3-yl)-5-{[(1S)-1-formyl-2,2-dimethylpropyl]carbamoyl}benzoic acid
CFX
CFX
Name:CEFOXITIN
Formula:C16 H17 N3 O7 S2
SMILES:O=C(O)C=1N2C(=O)C(NC(=O)Cc3cccs3)(OC)C2SCC=1COC(N)=O
InChi:InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
Definition date:2001-02-16
Last modified:2025-03-27
Identifier:(1S,6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
6GS
6GS
Name:2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
Formula:C10 H15 F N2 O11 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)(C2O)C
InChi:InChI=1S/C10H15FN2O11P2/c1-10(11)7(15)5(4-22-26(20,21)24-25(17,18)19)23-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
Definition date:2014-10-30
Last modified:2025-03-25
Release date:2015-02-11
Identifier:2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
DAB
DAB
Name:2,4-DIAMINOBUTYRIC ACID
Formula:C4 H10 N2 O2
SMILES:O=C(O)C(N)CCN
InChi:InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Definition date:1999-07-08
Last modified:2025-03-24
Identifier:(2S)-2,4-diaminobutanoic acid
A1BU8
A1BU8
Name:3-(4-methylpiperazin-1-yl)-5-(pyridin-4-yl)pyridazine
Formula:C14 H17 N5
SMILES:CN1CCN(CC1)c1nncc(c1)c1ccncc1
InChi:InChI=1S/C14H17N5/c1-18-6-8-19(9-7-18)14-10-13(11-16-17-14)12-2-4-15-5-3-12/h2-5,10-11H,6-9H2,1H3
Definition date:2025-01-28
Last modified:2025-03-21
Release date:2025-03-26
Identifier:3-(4-methylpiperazin-1-yl)-5-(pyridin-4-yl)pyridazine
A1BUB
A1BUB
Name:2-hydroxy-4-methylbenzoic acid
Formula:C8 H8 O3
SMILES:OC(=O)c1ccc(C)cc1O
InChi:InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
Synonyms:4-methyl salicylic acid
Definition date:2025-01-22
Last modified:2025-03-21
Release date:2025-03-26
Identifier:2-hydroxy-4-methylbenzoic acid
A1BWS
A1BWS
Name:(3S)-4-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid
Formula:C10 H18 N2 O5
SMILES:O=C(O)CC(O)C(=O)NC(CC(C)C)C(N)=O
InChi:InChI=1S/C10H18N2O5/c1-5(2)3-6(9(11)16)12-10(17)7(13)4-8(14)15/h5-7,13H,3-4H2,1-2H3,(H2,11,16)(H,12,17)(H,14,15)/t6-,7-/m0/s1
Definition date:2025-02-14
Last modified:2025-03-21
Release date:2025-03-26
Identifier:(3S)-4-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid
A1BWT
A1BWT
Name:(3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid
Formula:C20 H29 N3 O6
SMILES:O=C(O)CC(O)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(C)=O
InChi:InChI=1S/C20H29N3O6/c1-14(24)21-10-6-3-7-11-22-19(28)16(12-15-8-4-2-5-9-15)23-20(29)17(25)13-18(26)27/h2,4-5,8-9,16-17,25H,3,6-7,10-13H2,1H3,(H,21,24)(H,22,28)(H,23,29)(H,26,27)/t16-,17+/m0/s1
Definition date:2025-02-14
Last modified:2025-03-21
Release date:2025-03-26
Identifier:(3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid
A1EBM
A1EBM
Name:(~{Z})-5-methyl-2-propan-2-yl-hex-2-enal
Formula:C10 H18 O
SMILES:CC(C)CC=C(C=O)C(C)C
InChi:InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+
Definition date:2024-09-06
Last modified:2025-03-21
Release date:2025-03-26
Identifier:(~{Z})-5-methyl-2-propan-2-yl-hex-2-enal
A1EBV
A1EBV
Name:(3~{S})-3,7-dimethyloct-6-enal
Formula:C10 H18 O
SMILES:C[CH](CCC=C(C)C)CC=O
InChi:InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
Synonyms:(S)-(-)-Citronellal
Definition date:2024-09-10
Last modified:2025-03-21
Release date:2025-03-26
Identifier:(3~{S})-3,7-dimethyloct-6-enal
A1EKX
A1EKX
Name:methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{H}-pyrrole-2-carboxylate
Formula:C25 H19 F2 N O7
SMILES:COC(=O)c1[nH]cc(Oc2c(O)ccc3cc(oc23)c4ccc(OC(F)F)c(OCC5=CC5)c4)c1
InChi:InChI=1S/C25H19F2NO7/c1-31-24(30)17-10-16(11-28-17)33-23-18(29)6-4-15-9-20(34-22(15)23)14-5-7-19(35-25(26)27)21(8-14)32-12-13-2-3-13/h2,4-11,25,28-29H,3,12H2,1H3
Definition date:2025-01-27
Last modified:2025-03-21
Release date:2025-03-26
Identifier:methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{H}-pyrrole-2-carboxylate
YAX
YAX
Name:2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide
Formula:C47 H51 Cl N10 O4 S
SMILES:Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOc4ccc5nc([nH]c5c4)[CH]6CC[CH](CC6)NC(=O)CNCc7[nH]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C
InChi:InChI=1S/C47H51ClN10O4S/c1-27-28(2)63-47-43(27)44(30-8-12-33(48)13-9-30)53-40(46-57-56-29(3)58(46)47)24-41(59)50-18-19-61-20-21-62-36-16-17-38-39(23-36)55-45(54-38)31-10-14-34(15-11-31)52-42(60)26-49-25-35-22-32-6-4-5-7-37(32)51-35/h4-9,12-13,16-17,22-23,31,34,40,49,51H,10-11,14-15,18-21,24-26H2,1-3H3,(H,50,59)(H,52,60)(H,54,55)/t31-,34+,40-/m0/s1
Definition date:2023-11-28
Last modified:2025-03-21
Release date:2025-03-26
Identifier:2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide
YBI
YBI
Name:~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide
Formula:C50 H56 Cl N11 O3 S
SMILES:Cc1sc2n3c(C)nnc3[CH](CC(=O)N4CCN(CCCOc5ccc6nc([nH]c6c5)[CH]7CC[CH](CC7)NC(=O)CNCc8[nH]c9ccccc9c8)CC4)N=C(c%10ccc(Cl)cc%10)c2c1C
InChi:InChI=1S/C50H56ClN11O3S/c1-30-31(2)66-50-46(30)47(33-9-13-36(51)14-10-33)55-43(49-59-58-32(3)62(49)50)27-45(64)61-22-20-60(21-23-61)19-6-24-65-39-17-18-41-42(26-39)57-48(56-41)34-11-15-37(16-12-34)54-44(63)29-52-28-38-25-35-7-4-5-8-40(35)53-38/h4-5,7-10,13-14,17-18,25-26,34,37,43,52-53H,6,11-12,15-16,19-24,27-29H2,1-3H3,(H,54,63)(H,56,57)/t34-,37+,43-/m0/s1
Definition date:2023-11-28
Last modified:2025-03-21
Release date:2025-03-26
Identifier:~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide
A1IQ1
A1IQ1
Name:methyl (~{Z})-3-(4-acetamidophenyl)-2-methyl-prop-2-enoate
Formula:C13 H15 N O3
SMILES:COC(=O)C(C)=Cc1ccc(NC(C)=O)cc1
InChi:InChI=1S/C13H15NO3/c1-9(13(16)17-3)8-11-4-6-12(7-5-11)14-10(2)15/h4-8H,1-3H3,(H,14,15)/b9-8-
Definition date:2024-10-03
Last modified:2025-03-21
Release date:2025-03-26
Identifier:methyl (~{Z})-3-(4-acetamidophenyl)-2-methyl-prop-2-enoate
A1IQY
A1IQY
Name:methyl (~{Z})-2-methyl-3-(4-nitrophenyl)prop-2-enoate
Formula:C11 H11 N O4
SMILES:COC(=O)C(C)=Cc1ccc(cc1)[N+]([O-])=O
InChi:InChI=1S/C11H11NO4/c1-8(11(13)16-2)7-9-3-5-10(6-4-9)12(14)15/h3-7H,1-2H3/b8-7-
Definition date:2024-10-03
Last modified:2025-03-21
Release date:2025-03-26
Identifier:methyl (~{Z})-2-methyl-3-(4-nitrophenyl)prop-2-enoate
YTL
YTL
Name:(2~{S})-2-(2-azanylethanoyloxy)-3-(4-hydroxyphenyl)propanoic acid
Formula:C11 H13 N O5
SMILES:NCC(=O)O[CH](Cc1ccc(O)cc1)C(O)=O
InChi:InChI=1S/C11H13NO5/c12-6-10(14)17-9(11(15)16)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5-6,12H2,(H,15,16)/t9-/m0/s1
Definition date:2023-02-21
Last modified:2025-03-21
Release date:2025-03-26
Identifier:(2~{S})-2-(2-azanylethanoyloxy)-3-(4-hydroxyphenyl)propanoic acid
A1ARO
A1ARO
Name:2-{3-[4-(methanesulfonyl)-2-methoxyanilino]prop-1-yn-1-yl}-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indol-4-amine
Formula:C27 H31 F3 N4 O3 S
SMILES:CN1CCC(Nc2cccc3n(CC(F)(F)F)c(C#CCNc4ccc(cc4OC)S(C)(=O)=O)cc23)CC1
InChi:InChI=1S/C27H31F3N4O3S/c1-33-14-11-19(12-15-33)32-23-7-4-8-25-22(23)16-20(34(25)18-27(28,29)30)6-5-13-31-24-10-9-21(38(3,35)36)17-26(24)37-2/h4,7-10,16-17,19,31-32H,11-15,18H2,1-3H3
Definition date:2024-05-13
Last modified:2025-03-21
Release date:2025-03-26
Identifier:2-{3-[4-(methanesulfonyl)-2-methoxyanilino]prop-1-yn-1-yl}-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indol-4-amine
A1H6A
A1H6A
Name:adamantane-1-carboxylic acid
Formula:C11 H16 O2
SMILES:OC(=O)C12CC3CC(CC(C3)C1)C2
InChi:InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)/t7-,8+,9-,11-
Definition date:2024-03-14
Last modified:2025-03-21
Release date:2025-03-26
Identifier:adamantane-1-carboxylic acid
A1H7R
A1H7R
Name:(2S)-1-(4-bromophenyl)propan-2-amine
Formula:C9 H12 Br N
SMILES:C[CH](N)Cc1ccc(Br)cc1
InChi:InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
Synonyms:N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)
Definition date:2024-04-05
Last modified:2025-03-21
Release date:2025-03-26
Identifier:(2~{S})-1-(4-bromophenyl)propan-2-amine
A1L7S
A1L7S
Name:5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole
Formula:C24 H35 N3 O5 S
SMILES:COc1ccc(CCCc2noc(n2)[CH]3CCCCN3[S](=O)(=O)C4CCCCC4)cc1OC
InChi:InChI=1S/C24H35N3O5S/c1-30-21-15-14-18(17-22(21)31-2)9-8-13-23-25-24(32-26-23)20-12-6-7-16-27(20)33(28,29)19-10-4-3-5-11-19/h14-15,17,19-20H,3-13,16H2,1-2H3/t20-/m0/s1
Definition date:2025-02-21
Last modified:2025-03-21
Release date:2025-03-26
Identifier:5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole
A1L8M
A1L8M
Name:[(2S)-1-oxidanyl-3-[(E)-tetradec-9-enoyl]oxy-propan-2-yl] (Z)-pentadec-9-enoate
Formula:C32 H58 O5
SMILES:CCCCCC=CCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCC
InChi:InChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,30,33H,3-9,14-29H2,1-2H3/b12-10+,13-11-/t30-/m0/s1
Definition date:2025-03-07
Last modified:2025-03-21
Release date:2025-03-26
Identifier:[(2~{S})-1-oxidanyl-3-[(~{E})-tetradec-9-enoyl]oxy-propan-2-yl] (~{Z})-pentadec-9-enoate
A1AXA
A1AXA
Name:{4-[(oxan-4-yl)oxy]phenyl}methanol
Formula:C12 H16 O3
SMILES:OCc1ccc(cc1)OC1CCOCC1
InChi:InChI=1S/C12H16O3/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,12-13H,5-9H2
Definition date:2024-07-10
Last modified:2025-03-21
Release date:2025-03-26
Identifier:{4-[(oxan-4-yl)oxy]phenyl}methanol
A1AXB
A1AXB
Name:N-(5-chloro-2-methoxyphenyl)thiourea
Formula:C8 H9 Cl N2 O S
SMILES:COc1ccc(Cl)cc1NC(N)=S
InChi:InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13)
Definition date:2024-07-10
Last modified:2025-03-21
Release date:2025-03-26
Identifier:N-(5-chloro-2-methoxyphenyl)thiourea
A1AXE
A1AXE
Name:1-methyl-1H-indole-6-carboxylic acid
Formula:C10 H9 N O2
SMILES:O=C(O)c1ccc2ccn(C)c2c1
InChi:InChI=1S/C10H9NO2/c1-11-5-4-7-2-3-8(10(12)13)6-9(7)11/h2-6H,1H3,(H,12,13)
Definition date:2024-07-10
Last modified:2025-03-21
Release date:2025-03-26
Identifier:1-methyl-1H-indole-6-carboxylic acid

238582

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