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XHJ
XHJ
表記:(3S)-pyrazolidin-3-amine
組成式:C3 H9 N3
SMILES:NC1NNCC1
InChi:InChI=1S/C3H9N3/c4-3-1-2-5-6-3/h3,5-6H,1-2,4H2/t3-/m0/s1
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(3S)-pyrazolidin-3-amine
WAM
WAM
表記:2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide
組成式:C20 H19 N2 O3
SMILES:C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O
InChi:InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1
定義日:2020-10-05
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:4-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
XJJ
XJJ
表記:piperazin-2-one
組成式:C4 H8 N2 O
SMILES:O=C1NCCNC1
InChi:InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:piperazin-2-one
XJM
XJM
表記:5-methyl-1H-tetrazole
組成式:C2 H4 N4
SMILES:Cc1nnnn1
InChi:InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-methyl-1H-tetrazole
XJP
XJP
表記:(2S,4R)-1,3-thiazolidine-2,4-diamine
組成式:C3 H9 N3 S
SMILES:NC1NC(SC1)N
InChi:InChI=1S/C3H9N3S/c4-2-1-7-3(5)6-2/h2-3,6H,1,4-5H2/t2-,3+/m1/s1
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2S,4R)-1,3-thiazolidine-2,4-diamine
XJV
XJV
表記:imidazolidin-2-one
組成式:C3 H6 N2 O
SMILES:O=C1NCCN1
InChi:InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:imidazolidin-2-one
XJY
XJY
表記:cyclobutylboronic acid
組成式:C4 H9 B O2
SMILES:OB(O)C1CCC1
InChi:InChI=1S/C4H9BO2/c6-5(7)4-2-1-3-4/h4,6-7H,1-3H2
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:cyclobutylboronic acid
XK1
XK1
表記:1-[(4R)-1,3-oxazolidin-4-yl]methanamine
組成式:C4 H10 N2 O
SMILES:NCC1NCOC1
InChi:InChI=1S/C4H10N2O/c5-1-4-2-7-3-6-4/h4,6H,1-3,5H2/t4-/m1/s1
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:1-[(4R)-1,3-oxazolidin-4-yl]methanamine
XK4
XK4
表記:(3R)-1,2-oxazolidin-3-amine
組成式:C3 H8 N2 O
SMILES:NC1NOCC1
InChi:InChI=1S/C3H8N2O/c4-3-1-2-6-5-3/h3,5H,1-2,4H2/t3-/m1/s1
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(3R)-1,2-oxazolidin-3-amine
WBJ
WBJ
表記:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
組成式:C12 H15 N2 O7 P
SMILES:Cc1c(c(C/N=C(/C(O)=O)C=C)c(COP(O)(O)=O)cn1)O
InChi:InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/b14-10+
定義日:2020-10-08
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
XK7
XK7
表記:1-aminocyclopropane-1-carboxamide
組成式:C4 H8 N2 O
SMILES:NC(=O)C1(CC1)N
InChi:InChI=1S/C4H8N2O/c5-3(7)4(6)1-2-4/h1-2,6H2,(H2,5,7)
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:1-aminocyclopropane-1-carboxamide
XKD
XKD
表記:N-methyl-D-alaninamide
組成式:C4 H10 N2 O
SMILES:CNC(=O)C(C)N
InChi:InChI=1S/C4H10N2O/c1-3(5)4(7)6-2/h3H,5H2,1-2H3,(H,6,7)/t3-/m1/s1
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-methyl-D-alaninamide
WC4
WC4
表記:(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
組成式:C16 H19 O8 P
SMILES:COc3c(C1C(C(C(COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3
InChi:InChI=1S/C16H19O8P/c1-22-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(24-16)8-23-25(19,20)21/h2-7,13-18H,8H2,1H3,(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
定義日:2020-10-12
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
XZM
XZM
表記:N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
組成式:C42 H40 F3 N7 O7 S5
SMILES:N1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC(CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8
InChi:InChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1
定義日:2021-01-22
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
WC7
WC7
表記:6-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]thieno[2,3-c]pyridine-7(6H)-thione
組成式:C12 H14 N O6 P S2
SMILES:C1=Cc3c(C(N1C2OC(C(C2)O)COP(=O)(O)O)=S)scc3
InChi:InChI=1S/C12H14NO6PS2/c14-8-5-10(19-9(8)6-18-20(15,16)17)13-3-1-7-2-4-22-11(7)12(13)21/h1-4,8-10,14H,5-6H2,(H2,15,16,17)/t8-,9+,10+/m0/s1
定義日:2020-10-12
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)thieno[2,3-c]pyridine-7(6H)-thione
XKS
XKS
表記:azetidin-3-ol
組成式:C3 H7 N O
SMILES:OC1CNC1
InChi:InChI=1S/C3H7NO/c5-3-1-4-2-3/h3-5H,1-2H2
定義日:2020-12-18
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:azetidin-3-ol
XKY
XKY
表記:(4S)-imidazolidine-4-carbonitrile
組成式:C4 H7 N3
SMILES:N#CC1NCNC1
InChi:InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h4,6-7H,2-3H2
定義日:2020-12-18
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(4S)-imidazolidine-4-carbonitrile
WCG
WCG
表記:(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
組成式:C16 H21 O14 P3
SMILES:COc2cc1ccccc1cc2C3C(C(C(COP(=O)(O)OP(O)(=O)OP(O)(O)=O)O3)O)O
InChi:InChI=1S/C16H21O14P3/c1-26-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(28-16)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-7,13-18H,8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
定義日:2020-10-13
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
V31
V31
表記:5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
組成式:C14 H12 Br N O4 S
SMILES:OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2
InChi:InChI=1S/C14H12BrNO4S/c15-11-6-7-13(12(8-11)14(17)18)16-21(19,20)9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
定義日:2020-06-10
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
V41
V41
表記:(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
組成式:C9 H11 N5 O
SMILES:N(=N/C(C(N)=O)/C(N)=N)c1ccccc1
InChi:InChI=1S/C9H11N5O/c10-8(11)7(9(12)15)14-13-6-4-2-1-3-5-6/h1-5,7H,(H3,10,11)(H2,12,15)/b14-13+/t7-/m1/s1
定義日:2020-06-22
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
QDZ
QDZ
表記:~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
組成式:C21 H21 N7
SMILES:CN(C)Cc1cnn(c1)c2ccnc3[nH]c(nc23)c4cccc5n(C)ccc45
InChi:InChI=1S/C21H21N7/c1-26(2)12-14-11-23-28(13-14)18-7-9-22-21-19(18)24-20(25-21)16-5-4-6-17-15(16)8-10-27(17)3/h4-11,13H,12H2,1-3H3,(H,22,24,25)
定義日:2020-06-09
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
QE2
QE2
表記:5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
組成式:C17 H16 F N O4 S
SMILES:OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
InChi:InChI=1S/C17H16FNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h5-10,19H,1-4H2,(H,20,21)
定義日:2020-06-09
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
QE5
QE5
表記:2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
組成式:C15 H14 F N O4 S
SMILES:Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)=O
InChi:InChI=1S/C15H14FNO4S/c1-9-3-5-12(7-10(9)2)22(20,21)17-14-6-4-11(16)8-13(14)15(18)19/h3-8,17H,1-2H3,(H,18,19)
定義日:2020-06-10
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
QEK
QEK
表記:2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid
組成式:C23 H19 Cl N4 O5 S
SMILES:Cc1ccc(N[S](=O)(=O)c2ccc(CNC(=O)c3n[nH]c4ccccc34)c(Cl)c2)c(c1)C(O)=O
InChi:InChI=1S/C23H19ClN4O5S/c1-13-6-9-20(17(10-13)23(30)31)28-34(32,33)15-8-7-14(18(24)11-15)12-25-22(29)21-16-4-2-3-5-19(16)26-27-21/h2-11,28H,12H2,1H3,(H,25,29)(H,26,27)(H,30,31)
定義日:2020-06-10
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid
QEN
QEN
表記:5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid
組成式:C17 H12 Br N O4 S
SMILES:OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3ccccc3c2
InChi:InChI=1S/C17H12BrNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10,19H,(H,20,21)
定義日:2020-06-10
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid

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