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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 47201 | XK0 ZINC000039221106 |
1 | C12 H16 N2 O S | InChI=1S/C12H16N2OS/c1-12 (7-8-16-11(13)14-12)9-3-5 -10(15-2)6-4-9/h3-6H,7-8H 2,1-2H3,(H2,13,14)/t12-/m 0/s1; VKHSIJFRPDEMHV-LBPRGKRZSA-N |
CC1(CCSC(=N1)N)c2ccc(cc2)OC; COc1ccc(cc1 )[C]2(C)CCSC(=N2)N; COc1ccc(cc1)[C@]2(C) CCSC(=N2)N; C[C@]1(CCSC(=N1)N)c2ccc(cc2) OC; N1=C(SCCC1(c2ccc(OC)cc2)C)N |
(4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine |
| 47202 | XK1 | 1 | C4 H10 N2 O | InChI=1S/C4H10N2O/c5-1-4- 2-7-3-6-4/h4,6H,1-3,5H2/t 4-/m1/s1; JUAFUPTWZIUUQO-SCSAIBSYSA-N |
NC[CH]1COCN1; NCC1NCOC1; NC[C@@H]1COCN1; C1C(NCO1)CN; C1[C@H](NCO1)CN |
1-[(4R)-1,3-oxazolidin-4-yl]methanamine |
| 47203 | XK2 CHEMBL33647 ZINC000003833856 |
2 | C41 H38 N2 O3 | InChI=1S/C41H38N2O3/c44-3 9-37(25-29-11-3-1-4-12-29 )42(27-31-19-21-33-15-7-9 -17-35(33)23-31)41(46)43( 38(40(39)45)26-30-13-5-2- 6-14-30)28-32-20-22-34-16 -8-10-18-36(34)24-32/h1-2 4,37-40,44-45H,25-28H2/t3 7-,38-,39+,40+/m1/s1; VUYPJDFAKYXJEV-WESAGZJESA-N |
c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C (=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc 7ccccc7)O)O; O[C@@H]1[C@@H](O)[C@@H](Cc2 ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6c cccc6c5)[C@@H]1Cc7ccccc7; O[CH]1[CH](O)[ CH](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(C c5ccc6ccccc6c5)[CH]1Cc7ccccc7; c1ccc(cc1 )CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5cc c6ccccc6c5)Cc7ccccc7)O)O; O=C1N(C(C(O)C( O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc 5)Cc7cc6ccccc6cc7 |
[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE |
| 47204 | XK3 | 1 | C17 H21 N3 O2 S | InChI=1S/C17H21N3O2S/c1-2 -10-7-8-23-15(10)13-9-19- 16(18)14(20-13)11-3-5-12( 6-4-11)17(21)22/h7-9,11-1 2H,2-6H2,1H3,(H2,18,19)(H ,21,22)/t11-,12-; QTTNDIPJKXHHFL-HAQNSBGRSA-N |
CCc1ccsc1c2cnc(c(n2)C3CCC(CC3)C(=O)O)N; CCc1ccsc1c2cnc(N)c(n2)[C@H]3CC[C@@H](CC3 )C(O)=O; O=C(O)C3CCC(c2nc(c1sccc1CC)cnc2 N)CC3; CCc1ccsc1c2cnc(N)c(n2)[CH]3CC[CH] (CC3)C(O)=O |
4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHEXANE-1-CARBOXYLIC ACID |
| 47205 | XK4 | 6 | C3 H8 N2 O | InChI=1S/C3H8N2O/c4-3-1-2 -6-5-3/h3,5H,1-2,4H2/t3-/ m1/s1; IRMAFFLFVPYKOZ-GSVOUGTGSA-N |
C1CONC1N; C1CON[C@H]1N; N[C@H]1CCON1; NC 1NOCC1; N[CH]1CCON1 |
(3R)-1,2-oxazolidin-3-amine |
| 47206 | XK5 | 1 | C18 H21 Cl N2 O3 | InChI=1S/C18H21ClN2O3/c19 -12-4-5-15-14(11-12)13-6- 7-20-18(22)17(13)21(15)8- 10-24-16-3-1-2-9-23-16/h4 -5,11,16H,1-3,6-10H2,(H,2 0,22)/t16-/m1/s1; CUEUNNHJIGWCQO-MRXNPFEDSA-N |
c1cc2c(cc1Cl)c3c(n2CCO[C@@H]4CCCCO4)C(=O )NCC3; Clc1ccc2n(CCO[C@@H]3CCCCO3)c4C(=O )NCCc4c2c1; Clc1cc2c(cc1)n(CCOC1CCCCO1)c 1c2CCNC1=O; Clc1ccc2n(CCO[CH]3CCCCO3)c4C (=O)NCCc4c2c1; c1cc2c(cc1Cl)c3c(n2CCOC4C CCCO4)C(=O)NCC3 |
6-chloro-9-(2-{[(2S)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one |
| 47207 | XK6 | 9 | C10 H6 F N O5 S | InChI=1S/C10H6FNO5S/c11-1 8(16,17)7-3-1-2-5-8(7)12- 4-6(9(5)13)10(14)15/h1-4H ,(H,12,13)(H,14,15); HRNLMDOGOLJRKZ-UHFFFAOYSA-N |
OC(=O)C1=CNc2c(cccc2[S](F)(=O)=O)C1=O; F S(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O; c1cc 2c(c(c1)S(=O)(=O)F)NC=C(C2=O)C(=O)O |
8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
| 47208 | XK7 ZINC000039118034 |
2 | C4 H8 N2 O | InChI=1S/C4H8N2O/c5-3(7)4 (6)1-2-4/h1-2,6H2,(H2,5,7 ); JFGXRDGYMLGBBB-UHFFFAOYSA-N |
NC(=O)C1(CC1)N; NC(=O)C1(N)CC1; C1CC1(C( =O)N)N |
1-aminocyclopropane-1-carboxamide |
| 47209 | XK8 | 1 | C20 H28 N4 O5 | InChI=1S/C20H28N4O5/c21-1 9-18(15(7-3-4-11-25)23-20 (22)24-19)29-13-5-12-28-1 6-8-2-1-6-14(16)9-10-17(2 6)27/h1-2,6,8,25H,3-5,7,9 -13H2,(H,26,27)(H4,21,22, 23,24); KIVXGXPLHYMNPB-UHFFFAOYSA-N |
Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO) n1; c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N )N)CCCCO; Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC (=O)O)c(N)n1 |
3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
| 47210 | XK9 ZINC000043201721 |
1 | C18 H17 N7 O4 | InChI=1S/C18H17N7O4/c1-10 (22-23-18(19)24-27)11-5-7 -13(8-6-11)20-17(26)14-9- 12-3-2-4-15(25(28)29)16(1 2)21-14/h2-9,21,27H,1H3,( H,20,26)(H3,19,23,24)/b22 -10+; CTGMEYONMRTKGL-LSHDLFTRSA-N |
CC(=NNC(=N)NO)c1ccc(NC(=O)c2[nH]c3c(cccc 3[N+]([O-])=O)c2)cc1; CC(=NNC(=N)NO)c1cc c(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O -]; C/C(=N\NC(=N)NO)/c1ccc(cc1)NC(=O)c2c c3cccc(c3[nH]2)[N+](=O)[O-]; CC(=N\NC(=N )NO)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O- ])=O)c2)cc1; [O-][N+](=O)c1cccc2c1nc(c2) C(=O)Nc3ccc(\C(=N\NC(=[N@H])NO)C)cc3 |
N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide |
| 47211 | XKA CHEMBL2398609 ZINC000096908984 |
2 | C18 H19 N5 O6 S2 | InChI=1S/C18H19N5O6S2/c1- 7-15(31-17(22-7)8-4-19-2- 3-20-8)12(26)10-5-21-18(3 0-10)23-16-14(28)13(27)11 (25)9(6-24)29-16/h2-5,9,1 1,13-14,16,24-25,27-28H,6 H2,1H3,(H,21,23)/t9-,11-, 13+,14+,16+/m1/s1; FESQRGIJCSQMRT-UFMGXSJKSA-N |
Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H ]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O; Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)NC4C(C (C(C(O4)CO)O)O)O; Cc1nc(sc1C(=O)c2sc(N[C H]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4c nccn4; Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H]( CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn 4 |
[2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone |
| 47212 | XKB | 2 | C23 H24 N8 O5 | InChI=1S/C23H24N8O5/c24-2 2-29-20-16(19-25-7-8-30(1 9)22)28-11-31(20)21-18(33 )17(32)15(36-21)10-35-23( 34)26-6-5-12-9-27-14-4-2- 1-3-13(12)14/h1-4,7-9,11, 15,17-18,21,27,32-33H,5-6 ,10H2,(H2,24,29)(H,26,34) /t15-,17-,18-,21-/m1/s1; PHVKAGZMQNJNJY-QTQZEZTPSA-N |
c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@ H]([C@H]([C@@H](O3)n4cnc5c4nc(n6c5ncc6)N )O)O; Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](CO C(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O; Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(= O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O; c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3 )n4cnc5c4nc(n6c5ncc6)N)O)O |
5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine; [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate |
| 47213 | XKC CHEMBL3771118 ZINC000526061583 |
4 | C13 H17 N O6 | InChI=1S/C13H17NO6/c1-8-5 -9(11(20-2)14-7-8)3-4-13( 19,12(17)18)6-10(15)16/h5 ,7,19H,3-4,6H2,1-2H3,(H,1 5,16)(H,17,18)/t13-/m1/s1; FGYMJXFSHBLHLW-CYBMUJFWSA-N |
COc1ncc(C)cc1CC[C](O)(CC(O)=O)C(O)=O; CO c1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O; CO c1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O; Cc1cc( c(nc1)OC)CC[C@@](CC(=O)O)(C(=O)O)O; Cc1c c(c(nc1)OC)CCC(CC(=O)O)(C(=O)O)O |
(2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid |
| 47214 | XKD ZINC000019422287 |
1 | C4 H10 N2 O | InChI=1S/C4H10N2O/c1-3(5) 4(7)6-2/h3H,5H2,1-2H3,(H, 6,7)/t3-/m1/s1; CKQYFZPCICOPMQ-GSVOUGTGSA-N |
CC(C(=O)NC)N; C[C@H](C(=O)NC)N; CNC(=O)C (C)N; CNC(=O)[CH](C)N; CNC(=O)[C@@H](C)N |
N-methyl-D-alaninamide |
| 47215 | XKE | 1 | C32 H40 N4 O | InChI=1S/C32H40N4O/c1-24( 25-15-10-7-11-16-25)32-22 -21-29(37)28(32)23-27(31( 32)26-17-12-8-13-18-26)19 -9-5-3-2-4-6-14-20-30-33- 35-36-34-30/h7-8,10-13,15 -18,28-29,37H,1-6,9,14,19 -23H2,(H,33,34,35,36)/t28 -,29+,32-/m0/s1; KWRMCWKEHBRILN-LBRLCBGXSA-N |
C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C 3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O; O[CH]1C C[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH ]nnn4)C(=C)c5ccccc5; C=C(c1ccccc1)C23CCC (C2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O; O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)C CCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5; C=C(c1 ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2 )=C1c1ccccc1 |
(1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol |
| 47216 | XKF | 1 | C24 H26 N8 O5 | InChI=1S/C24H26N8O5/c1-25 -23-30-21-17(20-26-8-9-31 (20)23)29-12-32(21)22-19( 34)18(33)16(37-22)11-36-2 4(35)27-7-6-13-10-28-15-5 -3-2-4-14(13)15/h2-5,8-10 ,12,16,18-19,22,28,33-34H ,6-7,11H2,1H3,(H,25,30)(H ,27,35)/t16-,18-,19-,22-/ m1/s1; CBOHRQLNXCBGQM-WGQQHEPDSA-N |
CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC( =O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O; CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COC(=O )NCCc5c[nH]c6c5cccc6)O)O; CNc1nc2c(c3n1c cn3)ncn2[C@H]4[C@@H]([C@@H]([C@H](O4)COC (=O)NCCc5c[nH]c6c5cccc6)O)O; CNc1nc2n(cn c2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c 6ccccc56)[CH](O)[CH]4O |
5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine; [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate |
| 47217 | XKG CHEMBL285913 ZINC000100001979 |
4 | C24 H27 N3 O3 | InChI=1S/C24H27N3O3/c1-14 -9-15(2)23(16(3)10-14)25- 22-13-19-18-12-21(30-6)20 (29-5)11-17(18)7-8-27(19) 24(28)26(22)4/h9-13H,7-8H 2,1-6H3/b25-22+; MCMSJVMUSBZUCN-YYDJUVGSSA-N |
Cc1cc(c(c(c1)C)\N=C4/C=C3c2c(cc(c(c2)OC) OC)CCN3C(=O)N4C)C; COc1cc2CCN3C(=O)N(C)C (C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C; Cc1cc(c( c(c1)C)/N=C/2\C=C3c4cc(c(cc4CCN3C(=O)N2C )OC)OC)C; Cc1cc(c(c(c1)C)N=C2C=C3c4cc(c( cc4CCN3C(=O)N2C)OC)OC)C |
(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one; Trequinsin |
| 47218 | XKH ZINC000000388420 |
1 | C6 H10 O4 | InChI=1S/C6H10O4/c1-3(5(7 )8)4(2)6(9)10/h3-4H,1-2H3 ,(H,7,8)(H,9,10)/t3-,4+; KLZYRCVPDWTZLH-ZXZARUISSA-N |
C[C@H]([C@H](C)C(O)=O)C(O)=O; C[CH]([CH] (C)C(O)=O)C(O)=O; C[C@H]([C@H](C)C(=O)O) C(=O)O; CC(C(C)C(=O)O)C(=O)O; OC(=O)C(C) C(C)C(=O)O |
(2R,3S)-2,3-dimethylbutanedioic acid |
| 47219 | XKI | 1 | C23 H23 F3 N4 O4 | InChI=1S/C23H23F3N4O4/c24 -23(25,26)16-8-3-2-7-15(1 6)19-20(21(27)30-22(28)29 -19)34-13-5-12-33-17-9-4- 1-6-14(17)10-11-18(31)32/ h1-4,6-9H,5,10-13H2,(H,31 ,32)(H4,27,28,29,30); OUIRZIUAXRLDKD-UHFFFAOYSA-N |
Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CC C(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCCCO c2c(nc(nc2N)N)c3ccccc3C(F)(F)F; Nc1nc(N) c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F )(F)F |
3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
| 47220 | XKJ CHEMBL4068837 ZINC000095713698 |
5 | C18 H36 O6 | InChI=1S/C18H36O6/c1-2-3- 4-5-6-7-8-9-10-11-12-23-1 8-17(22)16(21)15(20)14(13 -19)24-18/h14-22H,2-13H2, 1H3/t14-,15-,16+,17-,18-/ m1/s1; PYIDGJJWBIBVIA-UYTYNIKBSA-N |
CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O )[CH]1O; C(O)C1C(C(O)C(C(O1)OCCCCCCCCCCC C)O)O; CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([ C@@H]([C@H](O1)CO)O)O)O; CCCCCCCCCCCCOC1 C(C(C(C(O1)CO)O)O)O; CCCCCCCCCCCCO[C@@H] 1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
dodecyl beta-D-glucopyranoside |
| 47221 | XKK | 2 | C23 H24 N8 O7 S | InChI=1S/C23H24N8O7S/c24- 23-28-21-17(20-25-7-8-30( 20)23)27-11-31(21)22-19(3 4)18(33)15(38-22)10-37-39 (35,36)29-16(32)6-5-12-9- 26-14-4-2-1-3-13(12)14/h1 -4,7-9,11,15,18-19,22,26, 33-34H,5-6,10H2,(H2,24,28 )(H,29,32)/t15-,18-,19-,2 2-/m1/s1; UXQPTDCOLAEKOF-CIVUBGFFSA-N |
Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S] (=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H]( O)[C@H]4O; c1ccc2c(c1)c(c[nH]2)CCC(=O)NS (=O)(=O)OCC3C(C(C(O3)n4cnc5c4nc(n6c5ncc6 )N)O)O; Nc1nc2n(cnc2c3nccn13)[CH]4O[CH]( CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C H](O)[CH]4O; c1ccc2c(c1)c(c[nH]2)CCC(=O) NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3 )n4cnc5c4nc(n6c5ncc6)N)O)O |
5'-O-[N-(3-Indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine; [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate |
| 47222 | XKL CHEMBL2443029 ZINC000095921246 |
1 | C18 H15 N3 O7 | InChI=1S/C18H15N3O7/c1-2- 19-18(24)13-9-16(28-20-13 )17-14(23)7-11(22)8-15(17 )27-12-5-3-10(4-6-12)21(2 5)26/h3-9,22-23H,2H2,1H3, (H,19,24); DAESMMVDEWYEKZ-UHFFFAOYSA-N |
CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc 3)[N+]([O-])=O; O=C(c3noc(c2c(Oc1ccc([N+ ]([O-])=O)cc1)cc(O)cc2O)c3)NCC; CCNC(=O) c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O -])O)O |
5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide |
| 47223 | XKM ZINC000621478240 |
18 | C30 H32 F2 N6 O3 S | InChI=1S/C30H32F2N6O3S/c1 -37-14-11-21(12-15-37)34- 30(39)40-16-6-10-25-26(31 )17-23(18-27(25)32)41-20- 28-35-36-29(42-24-8-3-2-4 -9-24)38(28)22-7-5-13-33- 19-22/h3,5,7-8,13,17-19,2 1,24H,2,4,9,11-12,14-16,2 0H2,1H3,(H,34,39)/t24-/m0 /s1; JLJRMQXDMKAJCA-DEOSSOPVSA-N |
CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3nnc(S [CH]4CCCC=C4)n3c5cccnc5)cc2F; CN1CCC(NC( =O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3c3 cccnc3)cc2F)CC1; CN1CCC(CC1)NC(=O)OCC#Cc 2c(cc(cc2F)OCc3nnc(n3c4cccnc4)SC5CCCC=C5 )F; CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3n nc(S[C@@H]4CCCC=C4)n3c5cccnc5)cc2F |
3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate |
| 47224 | XKN | 4 | C30 H29 F N4 O4 S | InChI=1S/C30H29FN4O4S/c1- 4-22-13-23(15-26(14-22)40 (31,37)38)18-33-11-12-35( 21(2)17-33)30(36)24-9-10- 28-27(16-24)32-20-34(28)1 9-25-7-5-6-8-29(25)39-3/h 1,5-10,13-16,20-21H,11-12 ,17-19H2,2-3H3/t21-/m1/s1; ADWDKRWBNOJKEH-OAQYLSRUSA-N |
COc1ccccc1Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C H]4C)Cc5cc(cc(c5)[S](F)(=O)=O)C#C; C[C@@ H]1CN(CCN1C(=O)c2ccc3c(c2)ncn3Cc4ccccc4O C)Cc5cc(cc(c5)S(=O)(=O)F)C#C; COc1ccccc1 Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C@H]4C)Cc5c c(cc(c5)[S](F)(=O)=O)C#C; COc1ccccc1Cn1c nc2cc(ccc12)C(=O)N1CCN(Cc2cc(cc(C#C)c2)S (F)(=O)=O)CC1C; CC1CN(CCN1C(=O)c2ccc3c(c 2)ncn3Cc4ccccc4OC)Cc5cc(cc(c5)S(=O)(=O)F )C#C |
3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride |
| 47225 | XKO | 1 | C24 H26 N8 O7 S | InChI=1S/C24H26N8O7S/c1-2 5-24-29-22-18(21-26-8-9-3 1(21)24)28-12-32(22)23-20 (35)19(34)16(39-23)11-38- 40(36,37)30-17(33)7-6-13- 10-27-15-5-3-2-4-14(13)15 /h2-5,8-10,12,16,19-20,23 ,27,34-35H,6-7,11H2,1H3,( H,25,29)(H,30,33)/t16-,19 -,20-,23-/m1/s1; MCGJNWYQNXMIEN-UGTJMOTHSA-N |
CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COS(=O) (=O)NC(=O)CCc5c[nH]c6c5cccc6)O)O; CNc1nc 2n(cnc2c3nccn13)[CH]4O[CH](CO[S](=O)(=O) NC(=O)CCc5c[nH]c6ccccc56)[CH](O)[CH]4O; CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S ](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H] (O)[C@H]4O; CNc1nc2c(c3n1ccn3)ncn2[C@H]4 [C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O) CCc5c[nH]c6c5cccc6)O)O |
5'-O-[N-(3-Indolepropionic acid)sulfamoyl] N2-methyl-2-aminoethenoadenosine; [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate |
| 47226 | XKP | 18 | C23 H46 N O8 P | InChI=1S/C23H46NO8P/c1-3- 5-7-9-10-12-14-16-23(26)3 2-21(20-31-33(27,28)30-18 -17-24)19-29-22(25)15-13- 11-8-6-4-2/h21H,3-20,24H2 ,1-2H3,(H,27,28)/t21-/m1/ s1; VYUSSAVVRCGYLY-OAQYLSRUSA-N |
C(CCCCCCCCC)(=O)OC(COC(=O)CCCCCCC)COP(O) (=O)OCCN; CCCCCCCCCC(=O)OC(COC(=O)CCCCCC C)COP(=O)(O)OCCN; CCCCCCCCCC(=O)O[CH](CO C(=O)CCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC C(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC N; CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)C O[P](O)(=O)OCCN |
(11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate |
| 47227 | XKQ | 1 | C24 H40 F2 N4 O6 | InChI=1S/C24H40F2N4O6/c1- 23(2,3)18(29-22(35)36-6)2 1(34)30-12-13-8-7-9-14(13 )16(30)19(32)28-15(10-11- 24(4,25)26)17(31)20(33)27 -5/h13-18,31H,7-12H2,1-6H 3,(H,27,33)(H,28,32)(H,29 ,35)/t13-,14-,15-,16-,17+ ,18+/m0/s1; WQJQYHZGBBCHOT-UXJCHEOYSA-N |
CNC(=O)C(O)C(CCC(C)(F)F)NC(=O)C1C2CCCC2C N1C(=O)C(NC(=O)OC)C(C)(C)C; CNC(=O)[CH]( O)[CH](CCC(C)(F)F)NC(=O)[CH]1[CH]2CCC[CH ]2CN1C(=O)[CH](NC(=O)OC)C(C)(C)C; CC(C)( C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1 C(=O)N[C@@H](CCC(C)(F)F)[C@H](C(=O)NC)O) NC(=O)OC; CC(C)(C)C(C(=O)N1CC2CCCC2C1C(= O)NC(CCC(C)(F)F)C(C(=O)NC)O)NC(=O)OC; CN C(=O)[C@H](O)[C@H](CCC(C)(F)F)NC(=O)[C@@ H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)O C)C(C)(C)C |
methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| 47228 | XKR CHEMBL4788936 |
2 | C18 H17 Cl F2 N4 O3 S | InChI=1S/C18H17ClF2N4O3S/ c19-16-9(20)3-8(4-10(16)2 1)11-1-2-12(23-11)17(28)2 4-13(5-22)18-25-14(6-26)1 5(7-27)29-18/h1-4,13,23,2 6-27H,5-7,22H2,(H,24,28)/ t13-/m0/s1; WFPSRMKUJDKZKQ-ZDUSSCGKSA-N |
NC[CH](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F )c2)c3sc(CO)c(CO)n3; NC[C@H](NC(=O)c1[nH ]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n 3; O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1 )c1cc(F)c(Cl)c(F)c1; c1cc([nH]c1c2cc(c(c (c2)F)Cl)F)C(=O)N[C@@H](CN)c3nc(c(s3)CO) CO; c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)N C(CN)c3nc(c(s3)CO)CO |
N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide; NBD-14208 |
| 47229 | XKS ZINC000004682874 |
2 | C3 H7 N O | InChI=1S/C3H7NO/c5-3-1-4- 2-3/h3-5H,1-2H2; GMWFCJXSQQHBPI-UHFFFAOYSA-N |
OC1CNC1; C1C(CN1)O | azetidin-3-ol |
| 47230 | XKT | 1 | C24 H20 Cl2 F N O | InChI=1S/C24H20Cl2FNO/c25 -22-9-6-17(13-23(22)26)14 -24(29)28-11-10-18-2-1-3- 19(21(18)15-28)12-16-4-7- 20(27)8-5-16/h1-9,13H,10- 12,14-15H2; QRXFORJVUBYXCE-UHFFFAOYSA-N |
Fc1ccc(Cc2cccc3CCN(Cc23)C(=O)Cc4ccc(Cl)c (Cl)c4)cc1; c1cc2c(c(c1)Cc3ccc(cc3)F)CN( CC2)C(=O)Cc4ccc(c(c4)Cl)Cl; Clc1ccc(cc1C l)CC(=O)N1Cc2c(cccc2Cc2ccc(F)cc2)CC1 |
2-(3,4-dichlorophenyl)-1-{8-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}ethan-1-one |
| 47231 | XKU CHEMBL5569715 |
1 | C20 H27 F3 N6 O3 S | InChI=1S/C20H27F3N6O3S/c1 -19(2,30)12-28-11-13(9-25 -28)17-16(20(21,22)23)10- 24-18(27-17)26-14-5-7-29( 8-6-14)33(31,32)15-3-4-15 /h9-11,14-15,30H,3-8,12H2 ,1-2H3,(H,24,26,27); HTBKVAJZYRVZSW-UHFFFAOYSA-N |
CC(C)(Cn1cc(cn1)c2c(cnc(n2)NC3CCN(CC3)S( =O)(=O)C4CC4)C(F)(F)F)O; CC(C)(O)Cn1cc(c n1)c2nc(NC3CCN(CC3)[S](=O)(=O)C4CC4)ncc2 C(F)(F)F; O=S(=O)(C1CC1)N1CCC(Nc2nc(c3cn (CC(C)(C)O)nc3)c(cn2)C(F)(F)F)CC1 |
1-{(4M)-4-[2-{[1-(cyclopropanesulfonyl)piperidin-4-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-2-methylpropan-2-ol |
| 47232 | XKV | 1 | C4 H10 N2 O | InChI=1S/C4H10N2O/c1-2-3( 5)4(6)7/h3H,2,5H2,1H3,(H2 ,6,7); HNNJFUDLLWOVKZ-UHFFFAOYSA-N |
CCC(C(=O)N)N; CCC(N)C(N)=O; CC[C@H](N)C( N)=O; CC[C@@H](C(=O)N)N; CC[CH](N)C(N)=O |
(2R)-2-aminobutanamide |
| 47233 | XKW CHEMBL4570868 |
1 | C17 H16 F3 N5 O2 S | InChI=1S/C17H16F3N5O2S/c1 8-17(19,20)9-1-2-11(22-6- 9)12-3-4-13(24-12)15(27)2 5-14(5-21)16-23-7-10(8-26 )28-16/h1-4,6-7,14,24,26H ,5,8,21H2,(H,25,27)/t14-/ m0/s1; HSHRFJIDBGHTKO-AWEZNQCLSA-N |
c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)NC(CN )c3ncc(s3)CO; NC[CH](NC(=O)c1[nH]c(cc1)c 2ccc(cn2)C(F)(F)F)c3sc(CO)cn3; c1cc(ncc1 C(F)(F)F)c2ccc([nH]2)C(=O)N[C@@H](CN)c3n cc(s3)CO; O=C(NC(CN)c1ncc(CO)s1)c1ccc([N H]1)c1ccc(cn1)C(F)(F)F; NC[C@H](NC(=O)c1 [nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3 |
(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide |
| 47234 | XKX | 1 | C26 H30 Cl N3 O3 | InChI=1S/C26H30ClN3O3/c1- 17-13-20-21(15-30(16-25(3 1)28(2)3)23(20)14-22(17)2 7)26(32)29-11-9-18(10-12- 29)19-7-5-6-8-24(19)33-4/ h5-8,13-15,18H,9-12,16H2, 1-4H3; NLTMTVSREBUMDM-UHFFFAOYSA-N |
Cc1cc2c(cc1Cl)n(cc2C(=O)N3CCC(CC3)c4cccc c4OC)CC(=O)N(C)C; COc1ccccc1C2CCN(CC2)C( =O)c3cn(CC(=O)N(C)C)c4cc(Cl)c(C)cc34; O= C(c1cn(CC(=O)N(C)C)c2cc(Cl)c(C)cc21)N1CC C(CC1)c1ccccc1OC |
2-{6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-5-methyl-1H-indol-1-yl}-N,N-dimethylacetamide |
| 47235 | XKY | 1 | C4 H7 N3 | InChI=1S/C4H7N3/c5-1-4-2- 6-3-7-4/h4,6-7H,2-3H2; FEQLHIQTBHWUKN-UHFFFAOYSA-N |
C1[C@H](NCN1)C#N; C1C(NCN1)C#N; N#C[C@@H ]1CNCN1; N#CC1NCNC1; N#C[CH]1CNCN1 |
(4S)-imidazolidine-4-carbonitrile |
| 47236 | XL0 | 50 | C40 H75 O10 P | InChI=1S/C40H75O10P/c1-3- 5-7-9-11-13-15-17-18-20-2 2-24-26-28-30-32-40(44)50 -38(36-49-51(45,46)48-34- 37(42)33-41)35-47-39(43)3 1-29-27-25-23-21-19-16-14 -12-10-8-6-4-2/h14,16-18, 37-38,41-42H,3-13,15,19-3 6H2,1-2H3,(H,45,46)/b16-1 4-,18-17-/t37-,38-/m1/s1; VCYYBLIRAQBPTM-CTDKCSBDSA-N |
O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC /C=C\CCCCCC)CCCCCCC/C=C\CCCCCCCC; CCCCCC CCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=C CCCCCC)CO[P](O)(=O)OC[CH](O)CO; CCCCCCCC \C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C =C/CCCCCC)CO[P](O)(=O)OC[C@H](O)CO; CCCC CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC CC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](CO)O; C CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC =CCCCCCC)COP(=O)(O)OCC(CO)O |
(7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate |
| 47237 | XL1 | 0 | C2 H6 S | InChI=1/C2H6S/c1-2-3/h3H, 2H2,1H3; DNJIEGIFACGWOD-UHFFFAOYAW |
SCC; CCS | ETHANETHIOL |
| 47238 | XL2 ZINC000230570438 |
2 | C18 H19 F N4 O S | InChI=1S/C18H19FN4OS/c1-1 0(23(2)3)11-4-6-13(7-5-11 )21-18-22-16-14(17(20)24) 8-12(19)9-15(16)25-18/h4- 10H,1-3H3,(H2,20,24)(H,21 ,22)/t10-/m1/s1; ZZNKSJOSXHEVOQ-SNVBAGLBSA-N |
O=C(c1cc(F)cc2sc(nc12)Nc3ccc(cc3)C(N(C)C )C)N; C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc( C(N)=O)c3n2)cc1; CC(c1ccc(cc1)Nc2nc3c(cc (cc3s2)F)C(=O)N)N(C)C; C[CH](N(C)C)c1ccc (Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1; C[C@H](c 1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C |
2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide |
| 47239 | XL3 CHEMBL1236818 ZINC000000897490 |
2 | C3 H8 S | InChI=1S/C3H8S/c1-2-3-4/h 4H,2-3H2,1H3; SUVIGLJNEAMWEG-UHFFFAOYSA-N |
CCCS; SCCC | propane-1-thiol |
| 47240 | XL4 ZINC000027558640 |
2 | C11 H14 N2 | InChI=1S/C11H14N2/c1-8(6- 12)10-7-13-11-5-3-2-4-9(1 0)11/h2-5,7-8,13H,6,12H2, 1H3/t8-/m0/s1; UNUICNBHOJTXMS-QMMMGPOBSA-N |
C[C@@H](CN)c1c[nH]c2c1cccc2; C[CH](CN)c1 c[nH]c2ccccc12; CC(CN)c1cnc2ccccc12; C[C @@H](CN)c1c[nH]c2ccccc12; CC(CN)c1c[nH]c 2c1cccc2 |
(2R)-2-(1H-indol-3-yl)propan-1-amine |
| 47241 | XL5 | 1 | C22 H21 Cl2 F N4 O4 | InChI=1S/C22H21Cl2FN4O4/c 1-4-18(30)28-15-7-5-6-14( 25)21(15)29-22-26-9-12(10 -27-22)33-11-13-19(23)16( 31-2)8-17(32-3)20(13)24/h 5-10H,4,11H2,1-3H3,(H,28, 30)(H,26,27,29); QQZLOGCMIZJHHI-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c 3Cl)OC)OC)Cl)F; c1(c(c(c(Cl)c(OC)c1)COc3 cnc(Nc2c(cccc2NC(CC)=O)F)nc3)Cl)OC; CCC( =O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(O C)c3Cl)cn2 |
N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide |
| 47242 | XL6 | 5 | C23 H24 Cl2 N4 O4 | InChI=1S/C23H24Cl2N4O4/c1 -5-19(30)28-16-8-6-7-13(2 )22(16)29-23-26-10-14(11- 27-23)33-12-15-20(24)17(3 1-3)9-18(32-4)21(15)25/h6 -11H,5,12H2,1-4H3,(H,28,3 0)(H,26,27,29); HPDWTQKRQUCMTC-UHFFFAOYSA-N |
c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc 3c(NC(CC)=O)cccc3C; CCC(=O)Nc1cccc(C)c1N c2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2; CCC( =O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl) OC)OC)Cl)C |
N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide |
| 47243 | XL7 | 1 | C22 H20 Cl3 F N4 O4 | InChI=1S/C22H20Cl3FN4O4/c 1-4-18(31)29-15-6-11(26)5 -14(23)21(15)30-22-27-8-1 2(9-28-22)34-10-13-19(24) 16(32-2)7-17(33-3)20(13)2 5/h5-9H,4,10H2,1-3H3,(H,2 9,31)(H,27,28,30); MGRZNNQBILIXES-UHFFFAOYSA-N |
c1(cc(c(c(c1Cl)COc2cnc(nc2)Nc3c(NC(CC)=O )cc(cc3Cl)F)Cl)OC)OC; CCC(=O)Nc1cc(F)cc( Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2 ; CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(c c(c3Cl)OC)OC)Cl)Cl)F |
N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide |
| 47244 | XL8 | 1 | C22 H20 Cl4 N4 O4 | InChI=1S/C22H20Cl4N4O4/c1 -4-18(31)29-15-6-11(23)5- 14(24)21(15)30-22-27-8-12 (9-28-22)34-10-13-19(25)1 6(32-2)7-17(33-3)20(13)26 /h5-9H,4,10H2,1-3H3,(H,29 ,31)(H,27,28,30); PKLZCNWCSPPNIU-UHFFFAOYSA-N |
CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc2ncc(OCc3c(Cl) c(OC)cc(OC)c3Cl)cn2; CCC(=O)Nc1cc(cc(c1N c2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)Cl ; c1(c(Cl)c(c(c(c1)OC)Cl)COc3cnc(Nc2c(cc (cc2NC(CC)=O)Cl)Cl)nc3)OC |
N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide |
| 47245 | XL9 | 1 | C24 H26 Cl2 N4 O4 | InChI=1S/C24H26Cl2N4O4/c1 -4-20(31)28-16-7-8-34-12- 17(16)30-24-27-11-14-9-13 (5-6-15(14)29-24)21-22(25 )18(32-2)10-19(33-3)23(21 )26/h5-6,9-11,16-17H,4,7- 8,12H2,1-3H3,(H,28,31)(H, 27,29,30)/t16-,17+/m0/s1; YLMQSRWGLUFWCN-DLBZAZTESA-N |
CCC(=O)N[CH]1CCOC[CH]1Nc2ncc3cc(ccc3n2)c 4c(Cl)c(OC)cc(OC)c4Cl; CCC(=O)NC1CCOCC1N c2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl; CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2 )c4c(Cl)c(OC)cc(OC)c4Cl; CCC(=O)N[C@H]1C COC[C@H]1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl) OC)OC)Cl; c4(c(Cl)c(c1ccc3c(c1)cnc(NC2CO CCC2NC(CC)=O)n3)c(c(c4)OC)Cl)OC |
N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide |
| 47246 | XLB CHEMBL4090439 |
2 | C15 H12 B Cl O4 | InChI=1S/C15H12BClO4/c17- 14-9-13(16(20)21)7-6-11(1 4)5-4-10-2-1-3-12(8-10)15 (18)19/h1-9,20-21H,(H,18, 19)/b5-4+; ZEPBMSWEDHLTGZ-SNAWJCMRSA-N |
OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1 ; c2c(cc(\C=C\c1c(cc(B(O)O)cc1)Cl)cc2)C( O)=O; OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)c(C l)c1; B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)C(=O) O)(O)O; B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)C (=O)O)(O)O |
3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid |
| 47247 | XLC CHEMBL227121 ZINC000021289563 |
1 | C24 H23 Cl3 N4 O2 S | InChI=1S/C24H23Cl3N4O2S/c 1-30-8-10-31(11-9-30)13-1 5-14-34-22(21(15)27)24(33 )29-20-7-4-17(26)12-19(20 )23(32)28-18-5-2-16(25)3- 6-18/h2-7,12,14H,8-11,13H 2,1H3,(H,28,32)(H,29,33); FIZKTFMGWNHPMZ-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C( =O)Nc4ccc(cc4)Cl)Cl; CN1CCN(CC1)Cc2csc(C (=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl ; Clc1ccc(cc1)NC(=O)c2cc(Cl)ccc2NC(=O)c3 scc(c3Cl)CN4CCN(C)CC4 |
3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENECARBOXAMIDE |
| 47248 | XLD CHEMBL173994 ZINC000001493808 |
1 | C23 H20 Cl3 N5 O4 S | InChI=1S/C23H20Cl3N5O4S/c 1-31(23-27-5-6-35-23)10-1 2-11-36-20(18(12)26)22(33 )30-19-15(7-14(25)8-16(19 )34-2)21(32)29-17-4-3-13( 24)9-28-17/h3-4,7-9,11H,5 -6,10H2,1-2H3,(H,30,33)(H ,28,29,32); FBXIHZSULWMHJY-UHFFFAOYSA-N |
CN(Cc1csc(c1Cl)C(=O)Nc2c(cc(cc2OC)Cl)C(= O)Nc3ccc(cn3)Cl)C4=NCCO4; COc1cc(Cl)cc(C (=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(CN(C)C4= NCCO4)c3Cl; Clc1c(scc1CN(C2=NCCO2)C)C(=O )Nc4c(C(=O)Nc3ncc(Cl)cc3)cc(Cl)cc4OC |
3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE |
| 47249 | XLE CHEMBL5762270 |
1 | C25 H29 F3 N6 O3 S | InChI=1S/C25H29F3N6O3S/c1 -17-30-32-34(31-17)16-21- 15-22(25(26,27)28)6-4-20( 21)5-9-24(35)33-12-10-19( 11-13-33)14-18-2-7-23(8-3 -18)38(29,36)37/h2-4,6-8, 15,19H,5,9-14,16H2,1H3,(H 2,29,36,37); DJLBRAJSLFBSJD-UHFFFAOYSA-N |
Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc (cc4)[S](N)(=O)=O)C(F)(F)F)n1; Cc1nnn(n1 )Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)S (=O)(=O)N)C(F)(F)F; NS(=O)(=O)c1ccc(cc1) CC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C (F)(F)F |
4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}benzene-1-sulfonamide |
| 47250 | XLF ZINC000001532611 |
2 | C5 H10 O5 | InChI=1S/C5H10O5/c6-2-5(9 )4(8)3(7)1-10-5/h3-4,6-9H ,1-2H2/t3-,4+,5-/m1/s1; LQXVFWRQNMEDEE-MROZADKFSA-N |
C1[C@H]([C@@H]([C@](O1)(CO)O)O)O; OC[C@@ ]1(O)OC[C@@H](O)[C@@H]1O; OCC1(O)OCC(O)C 1O; C1C(C(C(O1)(CO)O)O)O; OC[C]1(O)OC[CH ](O)[CH]1O |
beta-D-xylulofuranose; beta-D-xylulose; D-xylulose; xylulose |
| 47251 | XLI CHEMBL1097361 ZINC000044460279 |
3 | C27 H52 N4 O5 S | InChI=1S/C27H52N4O5S/c1-9 -10-12-28-25(34)19(6)16-2 4(33)22(14-17(2)3)31-26(3 5)21(11-13-37-8)30-27(36) 23(15-18(4)5)29-20(7)32/h 17-19,21-24,33H,9-16H2,1- 8H3,(H,28,34)(H,29,32)(H, 30,36)(H,31,35)/t19-,21+, 22+,23+,24+/m1/s1; PEWRQHFGBBTOMS-FFYZIMEISA-N |
CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)N C(=O)C(CC(C)C)NC(=O)C)O; O=C(NC(C(=O)NC( CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)C(NC(=O) C)CC(C)C; CCCCNC(=O)[C@H](C)C[C@@H]([C@H ](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC (C)C)NC(=O)C)O; CCCCNC(=O)[C@H](C)C[C@H] (O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[ C@H](CC(C)C)NC(C)=O; CCCCNC(=O)[CH](C)C[ CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O) [CH](CC(C)C)NC(C)=O |
N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide |
| 47252 | XLJ ZINC000027558642 |
1 | C11 H14 N2 | InChI=1S/C11H14N2/c1-8(6- 12)10-7-13-11-5-3-2-4-9(1 0)11/h2-5,7-8,13H,6,12H2, 1H3/t8-/m1/s1; UNUICNBHOJTXMS-MRVPVSSYSA-N |
C[CH](CN)c1c[nH]c2ccccc12; CC(c1cnc2cccc c12)CN; C[C@H](CN)c1c[nH]c2c1cccc2; C[C@ H](CN)c1c[nH]c2ccccc12; CC(CN)c1c[nH]c2c 1cccc2 |
(2S)-2-(1H-indol-3-yl)propan-1-amine |
| 47253 | XLK | 8 | C25 H41 F O3 | InChI=1S/C25H41FO3/c1-15( 4-6-18(28)14-26)20-8-9-21 -19-7-5-16-12-17(27)10-11 -24(16,2)22(19)13-23(29)2 5(20,21)3/h15-17,19-23,27 ,29H,4-14H2,1-3H3/t15-,16 -,17-,19+,20-,21+,22+,23+ ,24+,25-/m1/s1; OEUSHDZYFDYIIU-INXSVRIUSA-N |
C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4 C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; CC (CCC(=O)CF)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4 )O)C)O)C; C[C@H](CCC(=O)CF)[C@H]1CC[C@H] 2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H ]3C[C@H](O)[C@]12C; C[C@H](CCC(=O)CF)[C@ H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC [C@H]4[C@@]3(CC[C@H](C4)O)C)O)C; FCC(=O) CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21 C |
(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) |
| 47254 | XLL CHEMBL6015770 |
1 | C18 H17 Cl N4 O | InChI=1S/C18H17ClN4O/c1-1 8(2,3)13-8-14(19)11(9-20) 7-16(13)24-10-15-12-5-4-6 -21-17(12)23-22-15/h4-8H, 10H2,1-3H3,(H,21,22,23); IGVXALUESOTNEK-UHFFFAOYSA-N |
CC(C)(C)c1cc(Cl)c(C#N)cc1OCc1n[NH]c2nccc c21; CC(C)(C)c1cc(Cl)c(cc1OCc2n[nH]c3ncc cc23)C#N; CC(C)(C)c1cc(c(cc1OCc2c3cccnc3 [nH]n2)C#N)Cl |
4-tert-butyl-2-chloro-5-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile |
| 47255 | XLN | 15 | C17 H33 N2 O8 P S | InChI=1S/C17H33N2O8PS/c1- 4-5-6-11-29(25,26)12-7-9- 18-14(20)8-10-19-16(22)15 (21)17(2,3)13-27-28(23)24 /h6,11,15,21,23-24H,4-5,7 -10,12-13H2,1-3H3,(H,18,2 0)(H,19,22)/b11-6-/t15-/m 0/s1; FSMMECVJUFTNBW-FTXNUJCXSA-N |
CCCC=CS(=O)(=O)CCCNC(=O)CCNC(=O)C(C(C)(C )COP(O)O)O; CCC/C=C\S(=O)(=O)CCCNC(=O)CC NC(=O)[C@@H](C(C)(C)COP(O)O)O; CCCC=C[S] (=O)(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C OP(O)O; CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(C OP(O)O)(C)C)O)=O)=O)(=O)=O; CCC\C=C/[S]( =O)(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C OP(O)O |
N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide |
| 47256 | XLO CHEMBL4069407 |
2 | C15 H11 Cl O3 | InChI=1S/C15H11ClO3/c16-1 4-9-13(17)7-6-11(14)5-4-1 0-2-1-3-12(8-10)15(18)19/ h1-9,17H,(H,18,19)/b5-4+; FFFUYAAIQHIBGO-SNAWJCMRSA-N |
c1cc(cc(c1)C(=O)O)/C=C/c2ccc(cc2Cl)O; Oc 1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1; c2ccc( \C=C\c1c(cc(cc1)O)Cl)cc2C(O)=O; c1cc(cc( c1)C(=O)O)C=Cc2ccc(cc2Cl)O; Oc1ccc(/C=C/ c2cccc(c2)C(O)=O)c(Cl)c1 |
3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid |
| 47257 | XLP CHEMBL1579917 ZINC000000158619 |
2 | C8 H5 N O2 S | InChI=1S/C8H5NO2S/c10-8(1 1)5-1-2-6-7(3-5)12-4-9-6/ h1-4H,(H,10,11); DMPZJACLHDWUFS-UHFFFAOYSA-N |
OC(=O)c1ccc2ncsc2c1; n1csc2cc(C(O)=O)ccc 12; c1cc2c(cc1C(=O)O)scn2 |
1,3-benzothiazole-6-carboxylic acid |
| 47258 | XLQ | 4 | C15 H16 F6 N4 O | InChI=1S/C15H16F6N4O/c16- 14(17,18)8-3-1-2-7(4-8)5- 25-6-9-10(12(25)26)11(15( 19,20)21)24-13(22)23-9/h7 -8H,1-6H2,(H2,22,23,24); MHHCFMCEGSPNMQ-UHFFFAOYSA-N |
C1CC(CC(C1)C(F)(F)F)CN2Cc3c(c(nc(n3)N)C( F)(F)F)C2=O; C1C[C@H](C[C@H](C1)C(F)(F)F )CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O; Nc1nc2 CN(C[CH]3CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1 )C(F)(F)F; Nc1nc2CN(C[C@@H]3CCC[C@@H](C3 )C(F)(F)F)C(=O)c2c(n1)C(F)(F)F |
2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
| 47259 | XLR CHEMBL6070452 |
1 | C7 H14 F2 N O8 P | InChI=1S/C7H14F2NO8P/c8-7 (9,19(16,17)18)1-4(12)6(1 4)5(13)2-10(15)3-11/h3-6, 12-15H,1-2H2,(H2,16,17,18 )/t4-,5+,6-/m1/s1; JNDAAKGDFVOUBF-NGJCXOISSA-N |
C(C(C(C(CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O; FC(F)(CC(O)C(O)C(O)CN(O)C=O)P(=O)(O)O; O[CH](CN(O)C=O)[CH](O)[CH](O)CC(F)(F)[P] (O)(O)=O; O[C@@H](CN(O)C=O)[C@H](O)[C@H] (O)CC(F)(F)[P](O)(O)=O; C([C@H]([C@H]([C @H](CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O |
1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol |
| 47260 | XLS CHEMBL1236821 DB09419 ZINC000018168715 |
69 | C5 H10 O5 | InChI=1S/C5H10O5/c6-1-3(8 )5(10)4(9)2-7/h1,3-5,7-10 H,2H2/t3-,4+,5+/m0/s1; PYMYPHUHKUWMLA-VPENINKCSA-N |
O=CC(O)C(O)C(O)CO; OC[CH](O)[CH](O)[CH]( O)C=O; C([C@H]([C@@H]([C@H](C=O)O)O)O)O; OC[C@@H](O)[C@H](O)[C@@H](O)C=O; C(C(C( C(C=O)O)O)O)O |
D-xylose; D-XYLOSE (LINEAR FORM) |
| 47261 | XLT CHEMBL5836166 |
1 | C29 H38 N4 O6 | InChI=1S/C29H38N4O6/c34-2 7(4-3-24-15-30-29(36)39-2 4)33-16-21-5-9-32(10-6-22 (21)17-33)28(35)23-13-25( 20-1-2-20)31-26(14-23)38- 18-19-7-11-37-12-8-19/h13 -15,19-22H,1-12,16-18H2,( H,30,36); MXHZCHZAGUZBOU-UHFFFAOYSA-N |
c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CCC5CN (CC5CC4)C(=O)CCC6=CNC(=O)O6; O=C1NC=C(CC C(=O)N2C[CH]3CCN(CC[CH]3C2)C(=O)c4cc(OCC 5CCOCC5)nc(c4)C6CC6)O1; O=C1NC=C(CCC(=O) N2C[C@H]3CCN(CC[C@H]3C2)C(=O)c4cc(OCC5CC OCC5)nc(c4)C6CC6)O1; c1c(cc(nc1C2CC2)OCC 3CCOCC3)C(=O)N4CC[C@@H]5CN(C[C@@H]5CC4)C (=O)CCC6=CNC(=O)O6; O=C1NC=C(O1)CCC(=O)N 1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c 1)C1CC1 |
5-{3-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl]-3-oxopropyl}-1,3-oxazol-2(3H)-one |
| 47262 | XLV CHEMBL4760618 ZINC000000164496 |
1 | C5 H8 N2 O | InChI=1S/C5H8N2O/c1-3-4(2 )7-8-5(3)6/h6H2,1-2H3; PYNDWPFZDQONDV-UHFFFAOYSA-N |
Cc1c(noc1N)C; Cc1noc(N)c1C; n1oc(N)c(C)c 1C |
3,4-dimethyl-1,2-oxazol-5-amine |
| 47263 | XLW CHEMBL5419392 |
4 | C16 H13 F N4 O | InChI=1S/C16H13FN4O/c17-1 2-4-3-11(15(22)8-12)9-20- 16-13(2-1-6-19-16)14-5-7- 18-10-21-14/h1-8,10,22H,9 H2,(H,19,20); GEXFOIODJDMVND-UHFFFAOYSA-N |
Oc1cc(F)ccc1CNc2ncccc2c3ccncn3; Fc1ccc(C Nc2ncccc2c2ccncn2)c(O)c1; c1cc(c(nc1)NCc 2ccc(cc2O)F)c3ccncn3 |
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol |
| 47264 | XLX ZINC000098209610 |
2 | C11 H18 N2 O6 | InChI=1S/C11H18N2O6/c14-8 (2-1-3-10(16)17)12-6-7-13 -9(15)4-5-11(18)19/h1-7H2 ,(H,12,14)(H,13,15)(H,16, 17)(H,18,19); JUHMDCQKNGDTCV-UHFFFAOYSA-N |
C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O; OC(=O )CCCC(=O)NCCNC(=O)CCC(O)=O; O=C(NCCNC(=O )CCC(=O)O)CCCC(=O)O |
4,4'-(ethylenediimino)bis[4-oxobutyrate]; 1,2-bis(maleimido)ethane, hydrolyzed open form |
| 47265 | XLY | 1 | C10 H12 N2 O | InChI=1S/C10H12N2O/c1-7-6 -11-9-5-3-2-4-8(9)10(13)1 2-7/h2-5,7,11H,6H2,1H3,(H ,12,13); XOMCUECONFZUOE-UHFFFAOYSA-N |
CC1CNc2ccccc2C(=O)N1; N2C(c1ccccc1NCC2C) =O; C[CH]1CNc2ccccc2C(=O)N1; C[C@H]1CNc2 ccccc2C(=O)N1 |
(3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one |
| 47266 | XLZ | 1 | C24 H26 Cl N5 O4 S | InChI=1S/C24H26ClN5O4S/c1 -14(30-12-17(28-29-30)5-4 -10-26)18-6-3-7-19-21(23( 24(31)32)27-22(18)19)15-8 -9-16(20(25)11-15)13-35(2 ,33)34/h3,6-9,11-12,14,27 H,4-5,10,13,26H2,1-2H3,(H ,31,32)/t14-/m0/s1; KDTZTJQZIZYAAU-AWEZNQCLSA-N |
C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)C S(=O)(=O)C)C(=O)O)n4cc(nn4)CCCN; C[C@H]( n1cc(CCCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4 ccc(C[S](C)(=O)=O)c(Cl)c4; CC(c1cccc2c1[ nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O) n4cc(nn4)CCCN; C[CH](n1cc(CCCN)nn1)c2ccc c3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c (Cl)c4 |
7-[(1~{S})-1-[4-(3-azanylpropyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 47267 | XM0 CHEMBL1188176 ZINC000001680937 |
3 | C9 H11 N | InChI=1S/C9H11N/c10-9-5-7 -3-1-2-4-8(7)6-9/h1-4,9H, 5-6,10H2; LMHHFZAXSANGGM-UHFFFAOYSA-N |
c1ccc2c(c1)CC(C2)N; NC1Cc2ccccc2C1 | INDAN-2-AMINE |
| 47268 | XM1 CHEMBL1236822 ZINC000058649914 |
2 | C20 H23 Cl N6 O | InChI=1S/C20H23ClN6O/c21- 16-3-1-14(2-4-16)11-15(12 -22)20(28)27-9-7-26(8-10- 27)19-17-5-6-23-18(17)24- 13-25-19/h1-6,13,15H,7-12 ,22H2,(H,23,24,25)/t15-/m 0/s1; IYQSFRNHWXBIKV-HNNXBMFYSA-N |
O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl) cc4)CN; c1cc(ccc1C[C@@H](CN)C(=O)N2CCN(C C2)c3c4cc[nH]c4ncn3)Cl; NC[C@H](Cc1ccc(C l)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34; c 1cc(ccc1CC(CN)C(=O)N2CCN(CC2)c3c4cc[nH]c 4ncn3)Cl; NC[CH](Cc1ccc(Cl)cc1)C(=O)N2CC N(CC2)c3ncnc4[nH]ccc34 |
(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine |
| 47269 | XM2 | 1 | C32 H44 N4 O7 | InChI=1S/C32H44N4O7/c1-21 (43-32(2,3)4)27(36-31(41) 42-20-23-13-9-6-10-14-23) 30(40)35-26(17-22-11-7-5- 8-12-22)29(39)34-25(19-37 )18-24-15-16-33-28(24)38/ h5-14,21,24-27,37H,15-20H 2,1-4H3,(H,33,38)(H,34,39 )(H,35,40)(H,36,41)/t21-, 24+,25+,26+,27+/m1/s1; QJOPPFBQFHKESK-FFXRMZKPSA-N |
c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2) =O)CO)=O)Cc3ccccc3)C(C)OC(C)(C)C)=O; C[C H](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O) N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC 3=O; CC(C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2C CNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C; C[ C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O) N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccc cc3)OC(C)(C)C; C[C@@H](OC(C)(C)C)[C@H](N C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C (=O)N[C@H](CO)C[C@@H]3CCNC3=O |
N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide |
| 47270 | XM4 ZINC000000128986 |
1 | C9 H10 Cl N O | InChI=1S/C9H10ClNO/c1-6-5 -8(10)3-4-9(6)11-7(2)12/h 3-5H,1-2H3,(H,11,12); WMHHXYOPEQARIN-UHFFFAOYSA-N |
Cc1cc(ccc1NC(=O)C)Cl; CC(=O)Nc1ccc(Cl)cc 1C; N(c1ccc(cc1C)Cl)C(C)=O |
N-(4-chloro-2-methylphenyl)acetamide |
| 47271 | XM5 CHEMBL492762 DB08744 ZINC000000900156 |
6 | C12 H11 N O4 | InChI=1S/C12H11NO4/c1-13- 10(14)5-9(15-2)7-3-4-8-12 (11(7)13)17-6-16-8/h3-5H, 6H2,1-2H3; DPXXJCMMMXZVSW-UHFFFAOYSA-N |
O=C1C=C(OC)c3c(N1C)c2OCOc2cc3; COC1=CC(= O)N(C)c2c3OCOc3ccc12; CN1c2c(ccc3c2OCO3) C(=CC1=O)OC |
6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one |
| 47272 | XM6 CHEMBL5415724 |
3 | C17 H14 F N3 O | InChI=1S/C17H14FN3O/c18-1 3-7-6-12(16(22)10-13)11-2 1-17-14(4-3-9-20-17)15-5- 1-2-8-19-15/h1-10,22H,11H 2,(H,20,21); FIQJLLWADQSRDK-UHFFFAOYSA-N |
Oc1cc(F)ccc1CNc2ncccc2c3ccccn3; c1ccnc(c 1)c2cccnc2NCc3ccc(cc3O)F; Fc1ccc(CNc2ncc cc2c2ccccn2)c(O)c1 |
2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol |
| 47273 | XM7 | 3 | C11 H16 N5 O7 P | InChI=1S/C11H16N5O7P/c1-2 1-24(19,20)22-2-5-7(17)8( 18)11(23-5)16-4-15-6-9(12 )13-3-14-10(6)16/h3-5,7-8 ,11,17-18H,2H2,1H3,(H,19, 20)(H2,12,13,14)/t5-,7-,8 -,11-/m1/s1; OYQVPLDFZZKUTQ-IOSLPCCCSA-N |
CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n 2cnc3c(N)ncnc23; c1nc3c(c(n1)N)ncn3C2C(C (C(O2)COP(OC)(O)=O)O)O; COP(=O)(O)OC[C@@ H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N) O)O; COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc 3N)O)O; CO[P](O)(=O)OC[C@H]1O[C@H]([C@H] (O)[C@@H]1O)n2cnc3c(N)ncnc23 |
5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine |
| 47274 | XM8 | 2 | C27 H27 Cl N2 O5 S | InChI=1S/C27H27ClN2O5S/c1 -16(35-14-18-8-6-17(13-29 )7-9-18)21-4-3-5-22-24(26 (27(31)32)30-25(21)22)19- 10-11-20(23(28)12-19)15-3 6(2,33)34/h3-12,16,30H,13 -15,29H2,1-2H3,(H,31,32)/ t16-/m0/s1; JCXDRPGSXCBCFR-INIZCTEOSA-N |
C[C@H](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O )=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; C[C@@ H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O) (=O)C)C(=O)O)OCc4ccc(cc4)CN; CC(c1cccc2c 1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O) O)OCc4ccc(cc4)CN; C[CH](OCc1ccc(CN)cc1)c 2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O) =O)c(Cl)c4 |
7-[(1~{S})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 47275 | XMA ZINC000006199166 |
1 | C27 H29 Cl N4 O5 S | InChI=1S/C27H29ClN4O5S/c1 -36-19-27-18-31(38(34,35) 24-5-3-20-14-22(28)4-2-21 (20)15-24)16-25(33)32(27) 17-26(37-27)8-12-30(13-9- 26)23-6-10-29-11-7-23/h2- 7,10-11,14-15H,8-9,12-13, 16-19H2,1H3/t27-/m0/s1; OCCGRNQFQCNISA-MHZLTWQESA-N |
COC[C]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4) O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5; COC[C@ @]12C[N@@](CC(=O)N1CC3(O2)CCN(CC3)c4ccnc c4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl; COC[C@@] 12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S] (=O)(=O)c5ccc6cc(Cl)ccc6c5; Clc2ccc1cc(c cc1c2)S(=O)(=O)N4CC(=O)N3CC6(OC3(COC)C4) CCN(c5ccncc5)CC6; COCC12CN(CC(=O)N1CC3(O 2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc 6c5)Cl |
(-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE |
| 47276 | XMB ZINC000003995145 |
1 | C28 H34 Cl N5 O5 S2 | InChI=1S/C28H34ClN5O5S2/c 29-24-3-1-23-18-26(4-2-22 (23)17-24)41(38,39)32-20- 27(28(35)34-13-15-40(36,3 7)16-14-34)31-19-21-7-11- 33(12-8-21)25-5-9-30-10-6 -25/h1-6,9-10,17-18,21,27 ,31-32H,7-8,11-16,19-20H2 /t27-/m0/s1; PCKATVPAEVWNGE-MHZLTWQESA-N |
c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC[C@@H](C( =O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5 ; Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[CH](NC C3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)C C5; O=S5(=O)CCN(C(=O)C(NCC2CCN(c1ccncc1) CC2)CNS(=O)(=O)c4cc3ccc(Cl)cc3cc4)CC5; C lc1ccc2cc(ccc2c1)[S](=O)(=O)NC[C@H](NCC3 CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5 ; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NCC(C(=O) N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5 |
4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE |
| 47277 | XMC ZINC000029043452 |
1 | C30 H34 Cl N5 O5 S | InChI=1S/C30H34ClN5O5S/c3 1-25-3-1-24-18-27(4-2-23( 24)17-25)42(39,40)35-20-2 8(30(38)34-13-15-41-16-14 -34)36(29(37)21-35)19-22- 7-11-33(12-8-22)26-5-9-32 -10-6-26/h1-6,9-10,17-18, 22,28H,7-8,11-16,19-21H2/ t28-/m1/s1; CJERKHNRUGRCIY-MUUNZHRXSA-N |
Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N (CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOC C6; Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[CH] (N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CC OCC6; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3 C[C@@H](N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C( =O)N6CCOCC6; O=C(N1CCOCC1)C4N(C(=O)CN(S( =O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5cc ncc5)CC6; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N 3CC(N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N 6CCOCC6 |
4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE |
| 47278 | XMD ZINC000003981151 |
1 | C28 H31 Cl N4 O5 S | InChI=1S/C28H31ClN4O5S/c1 -2-38-28(35)26-18-32(39(3 6,37)25-6-4-21-15-23(29)5 -3-22(21)16-25)19-27(34)3 3(26)17-20-9-13-31(14-10- 20)24-7-11-30-12-8-24/h3- 8,11-12,15-16,20,26H,2,9- 10,13-14,17-19H2,1H3/t26- /m1/s1; BVVKZWAFUVRXPJ-AREMUKBSSA-N |
CCOC(=O)C1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3 )S(=O)(=O)c4ccc5cc(ccc5c4)Cl; CCOC(=O)[C H]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O )(=O)c4ccc5cc(Cl)ccc5c4; CCOC(=O)[C@H]1C [N@](CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(= O)c4ccc5cc(ccc5c4)Cl; Clc2ccc1cc(ccc1c2) S(=O)(=O)N3CC(C(=O)OCC)N(C(=O)C3)CC5CCN( c4ccncc4)CC5; CCOC(=O)[C@H]1CN(CC(=O)N1C C2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(C l)ccc5c4 |
(2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER |
| 47279 | XME ZINC000029037028 |
1 | C26 H28 Cl N5 O4 S | InChI=1S/C26H28ClN5O4S/c2 7-22-3-1-21-16-24(4-2-20( 21)15-22)37(35,36)32-14-1 3-31(25(33)17-32)19-26(18 -29-34)7-11-30(12-8-26)23 -5-9-28-10-6-23/h1-6,9-10 ,15-16,18,34H,7-8,11-14,1 7,19H2/b29-18+; UELXXBOTHARRQL-RDRPBHBLSA-N |
c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C( =O)C3)CC4(CCN(CC4)c5ccncc5)C=NO; Clc2ccc 1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(\C =N\O)CCN(c4ccncc4)CC5; O/N=C/C1(CCN(CC1) c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5c c(Cl)ccc5c4; ON=CC1(CCN(CC1)c2ccncc2)CN3 CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O )C3)CC4(CCN(CC4)c5ccncc5)C=NO |
4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE |
| 47280 | XMF ZINC000029042560 |
1 | C26 H29 Cl N4 O4 S | InChI=1S/C26H29ClN4O4S/c2 7-22-3-1-21-16-24(4-2-20( 21)15-22)36(34,35)31-14-1 3-30(25(33)17-31)18-26(19 -32)7-11-29(12-8-26)23-5- 9-28-10-6-23/h1-6,9-10,15 -16,32H,7-8,11-14,17-19H2; ZRGAURKJCJQBQS-UHFFFAOYSA-N |
c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CCN(C (=O)C3)CC4(CCN(CC4)c5ccncc5)CO; Clc2ccc1 cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(CCN (c4ccncc4)CC5)CO; c1cc(cc2c1cc(cc2)Cl)S( =O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc 5)CO; OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O )[S](=O)(=O)c4ccc5cc(Cl)ccc5c4 |
4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE |
| 47281 | XMG ZINC000029049030 |
1 | C26 H29 Cl N4 O4 S | InChI=1S/C26H29ClN4O4S/c2 7-22-3-1-21-16-24(4-2-20( 21)15-22)36(34,35)31-14-1 3-30(25(18-31)26(32)33)17 -19-7-11-29(12-8-19)23-5- 9-28-10-6-23/h1-6,9-10,15 -16,19,25H,7-8,11-14,17-1 8H2,(H,32,33)/t25-/m0/s1; QLUPDKQDBWRPGQ-VWLOTQADSA-N |
c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CC[N@ ]([C@@H](C3)C(=O)O)CC4CCN(CC4)c5ccncc5; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3) C(=O)O)CC4CCN(CC4)c5ccncc5; OC(=O)[CH]1C N(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4c cc5cc(Cl)ccc5c4; OC(=O)[C@@H]1CN(CCN1CC2 CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl) ccc5c4; Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CC( C(=O)O)N(CC4CCN(c3ccncc3)CC4)CC5 |
4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID |
| 47282 | XMH ZINC000029042863 |
1 | C28 H33 Cl N4 O4 S | InChI=1S/C28H33ClN4O4S/c1 -2-37-28(34)27-20-33(38(3 5,36)26-6-4-22-17-24(29)5 -3-23(22)18-26)16-15-32(2 7)19-21-9-13-31(14-10-21) 25-7-11-30-12-8-25/h3-8,1 1-12,17-18,21,27H,2,9-10, 13-16,19-20H2,1H3/t27-/m1 /s1; KTOZABIXRDAUJO-HHHXNRCGSA-N |
CCOC(=O)[C@H]1C[N@](CC[N@@]1CC2CCN(CC2)c 3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl; Clc 2ccc1cc(ccc1c2)S(=O)(=O)N5CC(C(=O)OCC)N( CC4CCN(c3ccncc3)CC4)CC5; CCOC(=O)[CH]1CN (CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4cc c5cc(Cl)ccc5c4; CCOC(=O)C1CN(CCN1CC2CCN( CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl ; CCOC(=O)[C@H]1CN(CCN1CC2CCN(CC2)c3ccnc c3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4 |
4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER |
| 47283 | XMI ZINC000000592853 |
1 | C25 H27 Cl N4 O3 S | InChI=1S/C25H27ClN4O3S/c2 6-22-3-1-21-16-24(4-2-20( 21)15-22)34(32,33)30-14-1 3-29(25(31)18-30)17-19-7- 11-28(12-8-19)23-5-9-27-1 0-6-23/h1-6,9-10,15-16,19 H,7-8,11-14,17-18H2; BKWIJYNQPXKNMH-UHFFFAOYSA-N |
Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3 )CC5CCN(c4ccncc4)CC5; c1cc(cc2c1cc(cc2)C l)S(=O)(=O)N3CCN(C(=O)C3)CC4CCN(CC4)c5cc ncc5; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3 CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5; Clc1ccc 2cc(ccc2c1)[S](=O)(=O)N3CCN(CC4CCN(CC4)c 5ccncc5)C(=O)C3 |
4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE |
| 47284 | XMJ DB08745 ZINC000003581119 |
1 | C23 H27 Cl N4 O3 S | InChI=1S/C23H27ClN4O3S/c2 4-21-3-1-19(2-4-21)9-16-3 2(30,31)28-15-14-27(23(29 )18-28)17-20-7-12-26(13-8 -20)22-5-10-25-11-6-22/h1 -6,9-11,16,20H,7-8,12-15, 17-18H2/b16-9+; QLHUDNKWOSQSMK-CXUHLZMHSA-N |
c1cc(ccc1C=CS(=O)(=O)N2CCN(C(=O)C2)CC3CC N(CC3)c4ccncc4)Cl; c1cc(ccc1\C=C\S(=O)(= O)[N@]2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)C l; Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC3CC N(CC3)c4ccncc4)C(=O)C2; Clc1ccc(cc1)\C=C \S(=O)(=O)N2CC(=O)N(CC2)CC4CCN(c3ccncc3) CC4; Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(C C3CCN(CC3)c4ccncc4)C(=O)C2 |
4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE |
| 47285 | XMK DB08746 ZINC000058660877 |
1 | C23 H29 Cl N4 O2 S | InChI=1S/C23H29ClN4O2S/c2 4-22-3-1-20(2-4-22)9-18-3 1(29,30)28-16-14-26(15-17 -28)19-21-7-12-27(13-8-21 )23-5-10-25-11-6-23/h1-6, 9-11,18,21H,7-8,12-17,19H 2/b18-9+; ZOSSOFIFNGGDKG-GIJQJNRQSA-N |
c1cc(ccc1C=CS(=O)(=O)N2CCN(CC2)CC3CCN(CC 3)c4ccncc4)Cl; Clc1ccc(cc1)\C=C\[S](=O)( =O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4; Clc1cc c(cc1)\C=C\S(=O)(=O)N4CCN(CC3CCN(c2ccncc 2)CC3)CC4; Clc1ccc(cc1)C=C[S](=O)(=O)N2C CN(CC2)CC3CCN(CC3)c4ccncc4; c1cc(ccc1\C= C\S(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4 )Cl |
1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE |
| 47286 | XML CHEMBL5426757 |
3 | C15 H13 F N4 O | InChI=1S/C15H13FN4O/c16-1 1-4-3-10(14(21)6-11)7-19- 15-12(2-1-5-18-15)13-8-17 -9-20-13/h1-6,8-9,21H,7H2 ,(H,17,20)(H,18,19); GOBKDOPCDPTXFF-UHFFFAOYSA-N |
c1cc(c(nc1)NCc2ccc(cc2O)F)c3c[nH]cn3; Oc 1cc(F)ccc1CNc2ncccc2c3c[nH]cn3; Fc1ccc(C Nc2ncccc2c2c[NH]cn2)c(O)c1 |
5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol |
| 47287 | XMM DB04806 ZINC000012153280 |
34 | C14 H15 Br Cl N O6 | InChI=1S/C14H15BrClNO6/c1 5-5-1-2-6-9(10(5)16)7(3-1 7-6)22-14-13(21)12(20)11( 19)8(4-18)23-14/h1-3,8,11 -14,17-21H,4H2/t8-,11-,12 +,13+,14+/m1/s1; OPIFSICVWOWJMJ-HAAGFXOZSA-N |
OC[CH]1O[CH](Oc2c[nH]c3ccc(Br)c(Cl)c23)[ CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2c [nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O) [C@@H]1O; c1cc(c(c2c1[nH]cc2O[C@@H]3[C@H ]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br; Brc3ccc2c(c(OC1OC(C(O)C(O)C1O)CO)cn2)c3C l; c1cc(c(c2c1[nH]cc2OC3C(C(C(C(O3)CO)O) O)O)Cl)Br |
5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside; (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)-TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL; (5-BROMO-4-CHLORO-3-INDOLYL)-Alpha-D-MANNOSE; 5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannoside; 5-bromo-4-chloro-1H-indol-3-yl D-mannoside; 5-bromo-4-chloro-1H-indol-3-yl mannoside |
| 47288 | XMN | 1 | C22 H24 F N3 O4 | InChI=1S/C22H24FN3O4/c1-1 1(2)14-4-3-5-15-18(20(22( 29)30)26-19(14)15)12-6-7- 13(16(23)8-12)9-25-21(28) 17(24)10-27/h3-8,11,17,26 -27H,9-10,24H2,1-2H3,(H,2 5,28)(H,29,30)/t17-/m0/s1; BNXITUVWUNJYBN-KRWDZBQOSA-N |
CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(= O)[C@H](CO)N)C(=O)O; CC(C)c1cccc2c1[nH]c (C(O)=O)c2c3ccc(CNC(=O)[C@@H](N)CO)c(F)c 3; CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CN C(=O)C(CO)N)C(=O)O; CC(C)c1cccc2c1[nH]c( C(O)=O)c2c3ccc(CNC(=O)[CH](N)CO)c(F)c3 |
3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 47289 | XMO CHEMBL4650320 DB15661 |
15 | C13 H19 N3 O7 | InChI=1S/C13H19N3O7/c1-6( 2)12(19)22-5-7-9(17)10(18 )11(23-7)16-4-3-8(15-21)1 4-13(16)20/h3-4,6-7,9-11, 17-18,21H,5H2,1-2H3,(H,14 ,15,20)/t7-,9-,10-,11-/m1 /s1; HTNPEHXGEKVIHG-QCNRFFRDSA-N |
CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1 O; CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O) NO)O)O; CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([ C@@H](O1)N2C=CC(=NC2=O)NO)O)O; CC(C)C(=O )OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2= O)NO; CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[ C@@H]1O)N2C=CC(=NC2=O)NO |
N-hydroxy-5'-O-(2-methylpropanoyl)cytidine; Molnupiravir |
| 47290 | XMP | 67 | C10 H14 N4 O9 P | InChI=1S/C10H13N4O9P/c15- 5-3(1-22-24(19,20)21)23-9 (6(5)16)14-2-11-4-7(14)12 -10(18)13-8(4)17/h2-3,5-6 ,9,15-16H,1H2,(H2,19,20,2 1)(H2,12,13,17,18)/p+1/t3 -,5-,6-,9-/m1/s1; DCTLYFZHFGENCW-UUOKFMHZSA-O |
c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O 3)COP(=O)(O)O)O)O)NC(=O)NC2=O; O[C@H]1[C @@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[ nH+]c3C(=O)NC(=O)Nc23; c1[nH+]c2c(n1C3C( C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O; O=C3 Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C( =O)N3; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)( O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23 |
XANTHOSINE-5'-MONOPHOSPHATE; 5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE |
| 47291 | XMQ CHEMBL3357691 ZINC000199944870 |
1 | C20 H29 Cl2 N5 O2 S | InChI=1S/C20H29Cl2N5O2S/c 1-14-19(15(2)26(4)23-14)2 4-30(28,29)20-17(21)12-16 (13-18(20)22)6-5-7-27-10- 8-25(3)9-11-27/h12-13,24H ,5-11H2,1-4H3; REQUPDWBGITKAD-UHFFFAOYSA-N |
Clc1cc(cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C) CCCN3CCN(C)CC3; Cc1c(c(n(n1)C)C)NS(=O)(= O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl; CN1CCN (CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C) nn(C)c3C)CC1 |
2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide |
| 47292 | XMR CHEMBL5433593 |
4 | C15 H12 F N3 O2 | InChI=1S/C15H12FN3O2/c16- 11-4-3-10(14(20)6-11)7-18 -15-12(2-1-5-17-15)13-8-2 1-9-19-13/h1-6,8-9,20H,7H 2,(H,17,18); AIPASLMZJHFYBT-UHFFFAOYSA-N |
c1cc(c(nc1)NCc2ccc(cc2O)F)c3cocn3; Fc1cc c(CNc2ncccc2c2cocn2)c(O)c1; Oc1cc(F)ccc1 CNc2ncccc2c3cocn3 |
5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol |
| 47293 | XMS CHEMBL4436743 ZINC000584905741 |
1 | C16 H14 Cl N3 O2 | InChI=1S/C16H14ClN3O2/c1- 20-15-7-4-11(8-14(15)18-1 9-20)13(9-16(21)22)10-2-5 -12(17)6-3-10/h2-8,13H,9H 2,1H3,(H,21,22)/t13-/m0/s 1; LCHKWRPFWJXZAW-ZDUSSCGKSA-N |
Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl; Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl) cc3; Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3cc c(cc3)Cl; Cn1nnc2cc(ccc12)[CH](CC(O)=O)c 3ccc(Cl)cc3 |
(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid |
| 47294 | XMU | 2 | C29 H31 N5 O4 | InChI=1S/C29H31N5O4/c1-18 (32-28(35)20-7-5-19(15-30 )6-8-20)23-3-2-4-24-25(27 (29(36)37)33-26(23)24)21- 9-10-22(31-16-21)17-34-11 -13-38-14-12-34/h2-10,16, 18,33H,11-15,17,30H2,1H3, (H,32,35)(H,36,37)/t18-/m 0/s1; FAKCBGHGOXLISH-SFHVURJKSA-N |
CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4) C(=O)O)NC(=O)c5ccc(cc5)CN; C[CH](NC(=O)c 1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4cc c(CN5CCOCC5)nc4; C[C@H](NC(=O)c1ccc(CN)c c1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOC C5)nc4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(n c3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN |
7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid |
| 47295 | XMV CHEMBL5209874 |
1 | C27 H28 F3 N5 O2 | InChI=1S/C27H28F3N5O2/c1- 2-3-5-23-17-35(22-6-4-7-2 5(12-22)37-27(28,29)30)26 (36)18-33(23)16-24-14-32- 19-34(24)15-21-10-8-20(13 -31)9-11-21/h4,6-12,14,19 ,23H,2-3,5,15-18H2,1H3/t2 3-/m0/s1; VSMQDFPGHHELTG-QHCPKHFHSA-N |
CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C #N)c4cccc(OC(F)(F)F)c4; C1N(C(CCCC)CN(C1 =O)c2cc(OC(F)(F)F)ccc2)Cc3cncn3Cc4ccc(cc 4)C#N; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3c cc(cc3)C#N)c4cccc(OC(F)(F)F)c4; CCCCC1CN (C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(c 4)OC(F)(F)F; CCCC[C@H]1CN(C(=O)CN1Cc2cnc n2Cc3ccc(cc3)C#N)c4cccc(c4)OC(F)(F)F |
4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile |
| 47296 | XMW CHEMBL547770 ZINC000004061307 |
4 | C16 H10 N4 O2 S2 | InChI=1S/C16H10N4O2S2/c1- 2-4-17-9(3-1)11-7-23-15(1 9-11)20-16-18-10-5-12-13( 22-8-21-12)6-14(10)24-16/ h1-7H,8H2,(H,18,19,20); SHGZXMJKDIJLNC-UHFFFAOYSA-N |
c1ccnc(c1)c2csc(n2)Nc3nc4cc5c(cc4s3)OCO5 ; C1Oc2cc3sc(Nc4scc(n4)c5ccccn5)nc3cc2O1 ; s1c2cc3OCOc3cc2nc1Nc1nc(cs1)c1ccccn1 |
N-[(4M)-4-(pyridin-2-yl)-1,3-thiazol-2-yl]-2H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine |
| 47297 | XMX CHEMBL5423957 |
3 | C15 H12 F N3 O2 | InChI=1S/C15H12FN3O2/c16- 11-4-3-10(14(20)8-11)9-18 -15-12(2-1-6-17-15)13-5-7 -21-19-13/h1-8,20H,9H2,(H ,17,18); MUOYRIADGONWOZ-UHFFFAOYSA-N |
c1cc(c(nc1)NCc2ccc(cc2O)F)c3ccon3; Oc1cc (F)ccc1CNc2ncccc2c3ccon3; Fc1ccc(CNc2ncc cc2c2ccon2)c(O)c1 |
5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
| 47298 | XMY CHEMBL5182445 |
2 | C26 H28 Br F3 N4 O2 | InChI=1S/C26H28BrF3N4O2/c 1-2-3-5-22-16-34(21-6-4-7 -24(12-21)36-26(28,29)30) 25(35)17-32(22)15-23-13-3 1-18-33(23)14-19-8-10-20( 27)11-9-19/h4,6-13,18,22H ,2-3,5,14-17H2,1H3/t22-/m 0/s1; GQAHQWQDBPUSHR-QFIPXVFZSA-N |
CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c 4cccc(c4)OC(F)(F)F; CCCC[CH]1CN(C(=O)CN1 Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c 4; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(c c3)Br)c4cccc(c4)OC(F)(F)F; CCCC[C@H]1CN( C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC( F)(F)F)c4; C2C(=O)N(c1cccc(c1)OC(F)(F)F) CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4 |
(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one |
| 47299 | XMZ | 1 | C20 H22 N2 O3 | InChI=1S/C20H22N2O3/c1-5- 25-15-10-21-9-12(4)16(15) 17-14-8-6-7-13(11(2)3)18( 14)22-19(17)20(23)24/h6-1 1,22H,5H2,1-4H3,(H,23,24); DOUTYJZPRYELQE-UHFFFAOYSA-N |
CCOc1cncc(c1c2c3cccc(c3[nH]c2C(=O)O)C(C) C)C; CCOc1cncc(C)c1c2c([nH]c3c(cccc23)C( C)C)C(O)=O |
3-(3-ethoxy-5-methyl-pyridin-4-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 47300 | XN0 ZINC000238770077 |
1 | C29 H32 O12 | InChI=1S/C29H32O12/c1-11- 24(34)29(3,37)25(38-4)27( 40-11)41-16-10-28(2,36)20 (26(35)39-5)13-9-14-19(23 (33)18(13)16)22(32)17-12( 21(14)31)7-6-8-15(17)30/h 6-9,11,16,20,24-25,27,30, 33-34,36-37H,10H2,1-5H3/t 11-,16-,20-,24-,25-,27-,2 8-,29+/m0/s1; XDICDWFRDRDUMQ-GUXZDVRLSA-N |
C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@ H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5cccc (c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O; CC1C (C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5cc cc(c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O; CO [C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C) O)O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C (=O)c5cccc(O)c5C(=O)c4c(O)c23; CO[CH]1[C H](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C) (O)[CH](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(= O)c4c(O)c23 |
3',4'-demethoxy-nogalose-nogalamycinone; methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate; methyl 4-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate; methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| 47301 | XN1 ZINC000024532059 |
2 | C37 H49 N5 O4 | InChI=1S/C37H49N5O4/c1-25 (27-12-6-5-7-13-27)31(35( 45)39-34-30-15-9-8-14-28( 30)19-33(34)44)20-29(43)2 3-42-18-17-41(22-26-11-10 -16-38-21-26)24-32(42)36( 46)40-37(2,3)4/h5-16,21,2 5,29,31-34,43-44H,17-20,2 2-24H2,1-4H3,(H,39,45)(H, 40,46)/t25-,29+,31+,32+,3 3-,34+/m1/s1; AITMPVIQUIXEST-FGUNTGOFSA-N |
C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC( C)(C)C)Cc2cccnc2)C(=O)N[CH]3[CH](O)Cc4cc ccc34)c5ccccc5; C[C@@H]([C@H](C[C@H](O)C N1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2cccnc2)C( =O)N[C@@H]3[C@H](O)Cc4ccccc34)c5ccccc5; C[C@H](c1ccccc1)[C@H](C[C@@H](C[N@@]2CC[ N@](C[C@H]2C(=O)NC(C)(C)C)Cc3cccnc3)O)C( =O)N[C@H]4c5ccccc5C[C@H]4O; O=C(NC2c1ccc cc1CC2O)C(C(c3ccccc3)C)CC(O)CN5C(C(=O)NC (C)(C)C)CN(Cc4cnccc4)CC5; CC(c1ccccc1)C( CC(CN2CCN(CC2C(=O)NC(C)(C)C)Cc3cccnc3)O) C(=O)NC4c5ccccc5CC4O |
N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE; ANALOGUE OF INDINAVIR |
| 47302 | XN2 ZINC000024532071 |
2 | C39 H50 N4 O6 | InChI=1S/C39H50N4O6/c1-25 (27-10-6-5-7-11-27)31(37( 46)40-36-30-13-9-8-12-28( 30)19-33(36)45)20-29(44)2 2-43-17-16-42(23-32(43)38 (47)41-39(2,3)4)21-26-14- 15-34-35(18-26)49-24-48-3 4/h5-15,18,25,29,31-33,36 ,44-45H,16-17,19-24H2,1-4 H3,(H,40,46)(H,41,47)/t25 -,29+,31+,32+,33-,36+/m1/ s1; MJIRDPUZGGHJMX-OIVSQUILSA-N |
C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC( C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[CH]4[CH](O) Cc5ccccc45)c6ccccc6; O=C(NC2c1ccccc1CC2O )C(C(c3ccccc3)C)CC(O)CN4C(C(=O)NC(C)(C)C )CN(CC4)Cc5ccc6OCOc6c5; C[C@@H]([C@H](C[ C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2c cc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc 45)c6ccccc6; C[C@H](c1ccccc1)[C@H](C[C@@ H](C[N@@]2CC[N@](C[C@H]2C(=O)NC(C)(C)C)C c3ccc4c(c3)OCO4)O)C(=O)N[C@H]5c6ccccc6C[ C@H]5O; CC(c1ccccc1)C(CC(CN2CCN(CC2C(=O) NC(C)(C)C)Cc3ccc4c(c3)OCO4)O)C(=O)NC5c6c cccc6CC5O |
N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHE NYLETHYL)-PENTANAMIDE; ANALOGUE OF INDINAVIR DRUG |
| 47303 | XN3 ZINC000024531979 |
2 | C38 H48 N4 O6 | InChI=1S/C38H48N4O6/c1-38 (2,3)40-37(46)31-23-41(21 -26-13-14-33-34(18-26)48- 24-47-33)15-16-42(31)22-2 9(43)19-28(17-25-9-5-4-6- 10-25)36(45)39-35-30-12-8 -7-11-27(30)20-32(35)44/h 4-14,18,28-29,31-32,35,43 -44H,15-17,19-24H2,1-3H3, (H,39,45)(H,40,46)/t28-,2 9+,31+,32-,35+/m1/s1; BJZTWVIYUGVEFV-OQOOGSQVSA-N |
O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN4 C(C(=O)NC(C)(C)C)CN(CC4)Cc5ccc6OCOc6c5; CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C (=O)NC3c4ccccc4CC3O)O)Cc5ccc6c(c5)OCO6; CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H ](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4 C[C@H]3O)O)Cc5ccc6c(c5)OCO6; CC(C)(C)NC( =O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C (=O)N[CH]3[CH](O)Cc4ccccc34)Cc5ccc6OCOc6 c5; CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H]( O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O )Cc4ccccc34)Cc5ccc6OCOc6c5 |
N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE; ANALOGUE OF INDINAVIR DRUG |
| 47304 | XN4 CHEMBL5171383 |
1 | C26 H28 Cl F3 N4 O2 | InChI=1S/C26H28ClF3N4O2/c 1-2-3-5-22-16-34(21-6-4-7 -24(12-21)36-26(28,29)30) 25(35)17-32(22)15-23-13-3 1-18-33(23)14-19-8-10-20( 27)11-9-19/h4,6-13,18,22H ,2-3,5,14-17H2,1H3/t22-/m 0/s1; POBHWQSJZMJUAH-QFIPXVFZSA-N |
CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)c c3)c4cccc(OC(F)(F)F)c4; CCCCC1CN(C(=O)CN 1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F )F; CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C l)cc3)c4cccc(OC(F)(F)F)c4; c4cc(N1CC(CCC C)N(CC1=O)Cc2n(cnc2)Cc3ccc(cc3)Cl)cc(c4) OC(F)(F)F; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2 Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F |
(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one |
| 47305 | XN5 CHEMBL5400834 |
4 | C15 H12 F N3 O S | InChI=1S/C15H12FN3OS/c16- 11-4-3-10(14(20)8-11)9-18 -15-12(2-1-6-17-15)13-5-7 -21-19-13/h1-8,20H,9H2,(H ,17,18); VHMHZWAZTGHNTQ-UHFFFAOYSA-N |
Oc1cc(F)ccc1CNc2ncccc2c3ccsn3; c1cc(c(nc 1)NCc2ccc(cc2O)F)c3ccsn3; Fc1ccc(CNc2ncc cc2c2ccsn2)c(O)c1 |
5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
| 47306 | XN6 | 1 | C20 H21 F N4 O2 | InChI=1S/C20H21FN4O2/c1-1 0(2)13-4-3-5-14-16(18(19( 26)27)25-17(13)14)11-6-7- 12(15(21)8-11)9-24-20(22) 23/h3-8,10,25H,9H2,1-2H3, (H,26,27)(H4,22,23,24); SRELBQAISIRQJL-UHFFFAOYSA-N |
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(N )=N)c(F)c3; [H]/N=C(\N)/NCc1ccc(cc1F)c2c 3cccc(c3[nH]c2C(=O)O)C(C)C; CC(C)c1cccc2 c1[nH]c(c2c3ccc(c(c3)F)CNC(=N)N)C(=O)O |
3-[4-(carbamimidamidomethyl)-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 47307 | XN7 | 2 | C6 H14 N2 O3 | InChI=1S/C6H14N2O3/c9-3-1 -7-5-6(11)8-2-4-10/h7,9-1 0H,1-5H2,(H,8,11); IXMVWXRQTPARRA-UHFFFAOYSA-N |
OCCNCC(=O)NCCO; C(CO)NCC(=O)NCCO; C(CNCC (NCCO)=O)O |
N,N~2~-bis(2-hydroxyethyl)glycinamide |
| 47308 | XN8 | 1 | C29 H32 O13 | InChI=1S/C29H32O13/c1-10- 24(35)29(3,38)25(39-4)27( 41-10)42-15-9-28(2,37)20( 26(36)40-5)11-8-12-17(22( 33)16(11)15)23(34)19-14(3 1)7-6-13(30)18(19)21(12)3 2/h6-8,10,15,20,24-25,27, 30-31,33,35,37-38H,9H2,1- 5H3/t10-,15-,20-,24-,25-, 27-,28-,29+/m0/s1; JMZPXXMAMHNKHM-WOAFMFBISA-N |
CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O) c5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C) O)O; C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1 )O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c 5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)O )O; CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O) O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c 5c(O)ccc(O)c5C(=O)c4c(O)c23; CO[C@H]1[C@ @H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2 C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c(O )ccc(O)c5C(=O)c4c(O)c23 |
3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone; methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate |
| 47309 | XN9 CHEMBL5399818 |
4 | C14 H12 F N5 O | InChI=1S/C14H12FN5O/c15-1 0-4-3-9(12(21)6-10)7-17-1 3-11(2-1-5-16-13)14-18-8- 19-20-14/h1-6,8,21H,7H2,( H,16,17)(H,18,19,20); QRRUXNVQGIXBIR-UHFFFAOYSA-N |
c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3; Fc 1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1; Oc1cc( F)ccc1CNc2ncccc2c3[nH]cnn3 |
5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
| 47310 | XNA CHEMBL2017209 ZINC000084633292 |
2 | C21 H26 N8 | InChI=1S/C21H26N8/c1-14-4 -2-3-5-16(14)26-20-17-18( 19(25-13-24-17)23-12-15-6 -7-15)27-21(28-20)29-10-8 -22-9-11-29/h2-5,13,15,22 H,6-12H2,1H3,(H,23,24,25) (H,26,27,28); YOLJYZUKAHEMMW-UHFFFAOYSA-N |
n3c(Nc1ccccc1C)c5ncnc(NCC2CC2)c5nc3N4CCN CC4; Cc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23) N5CCNCC5; Cc1ccccc1Nc2c3c(c(ncn3)NCC4CC4 )nc(n2)N5CCNCC5 |
N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine |
| 47311 | XNB CHEMBL2017214 ZINC000072316202 |
2 | C21 H26 N8 S | InChI=1S/C21H26N8S/c1-30- 16-5-3-2-4-15(16)26-20-17 -18(19(25-13-24-17)23-12- 14-6-7-14)27-21(28-20)29- 10-8-22-9-11-29/h2-5,13-1 4,22H,6-12H2,1H3,(H,23,24 ,25)(H,26,27,28); HFLMLZKGLUEWBU-UHFFFAOYSA-N |
CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC NCC5; n3c(Nc1ccccc1SC)c5ncnc(NCC2CC2)c5n c3N4CCNCC4; CSc1ccccc1Nc2c3c(c(ncn3)NCC4 CC4)nc(n2)N5CCNCC5 |
N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine |
| 47312 | XNC CHEMBL499826 ZINC000044307926 |
2 | C34 H32 F N3 O5 S | InChI=1S/C34H32FN3O5S/c1- 21-9-7-12-26(36-21)33(40) 38-28-13-8-14-29(39)30(28 )37-27-18-34(2,3)20-44(41 ,42)32(27)31(38)24-16-15- 23(17-25(24)35)43-19-22-1 0-5-4-6-11-22/h4-17,31,37 ,39H,18-20H2,1-3H3/t31-/m 0/s1; CLEOWFBQYYBWRR-HKBQPEDESA-N |
Cc1cccc(n1)C(=O)N2[CH](c3ccc(OCc4ccccc4) cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)ccc c26; Cc1cccc(n1)C(=O)N2c3cccc(c3NC4=C(C2 c5ccc(cc5F)OCc6ccccc6)S(=O)(=O)CC(C4)(C) C)O; Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O) cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C) C; Cc1cccc(n1)C(=O)N2[C@@H](c3ccc(OCc4cc ccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c( O)cccc26; Cc1cccc(n1)C(=O)N2c3cccc(c3NC4 =C([C@@H]2c5ccc(cc5F)OCc6ccccc6)S(=O)(=O )CC(C4)(C)C)O |
(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide |
| 47313 | XND CHEMBL466269 DB08747 ZINC000040395712 |
2 | C23 H22 Cl2 N2 O3 | InChI=1S/C23H22Cl2N2O3/c1 -12(28)27-17-5-4-6-18(29) 21(17)26-16-10-23(2,3)11- 19(30)20(16)22(27)14-8-7- 13(24)9-15(14)25/h4-9,22, 26,29H,10-11H2,1-3H3/t22- /m0/s1; JJTPPGUNMJMPLY-QFIPXVFZSA-N |
CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)Cl) C(=O)CC(C3)(C)C)O; CC(=O)N1[CH](c2ccc(Cl )cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14; CC(=O)N1[C@@H](c2ccc(Cl)cc2Cl)C3=C(CC(C )(C)CC3=O)Nc4c(O)cccc14; CC(=O)N1c2cccc( c2NC3=C([C@@H]1c4ccc(cc4Cl)Cl)C(=O)CC(C3 )(C)C)O; Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(ccc c2O)N3C(=O)C)CC(CC4=O)(C)C |
(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one |
| 47314 | XNE | 1 | C29 H30 N4 O5 | InChI=1S/C29H30N4O5/c1-18 (38-29(36)20-7-5-19(15-30 )6-8-20)23-3-2-4-24-25(27 (28(34)35)32-26(23)24)21- 9-10-22(31-16-21)17-33-11 -13-37-14-12-33/h2-10,16, 18,32H,11-15,17,30H2,1H3, (H,34,35)/t18-/m0/s1; GGOSPUPUTKUIJH-SFHVURJKSA-N |
C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c (C(O)=O)c3c4ccc(CN5CCOCC5)nc4; CC(c1cccc 2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC (=O)c5ccc(cc5)CN; C[C@@H](c1cccc2c1[nH]c (c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5cc c(cc5)CN; C[CH](OC(=O)c1ccc(CN)cc1)c2ccc c3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4 |
7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid |
| 47315 | XNF | 1 | C24 H32 N4 O10 P2 S2 | InChI=1S/C24H32N4O10P2S2/ c1-35-39(29,36-2)23(27-19 -9-13-21(14-10-19)41(25,3 1)32)17-5-7-18(8-6-17)24( 40(30,37-3)38-4)28-20-11- 15-22(16-12-20)42(26,33)3 4/h5-16,23-24,27-28H,1-4H 3,(H2,25,31,32)(H2,26,33, 34)/t23-,24+; WAFYATGDBDLIRD-PSWAGMNNSA-N |
CO[P](=O)(OC)[C@H](Nc1ccc(cc1)[S](N)(=O) =O)c2ccc(cc2)[C@@H](Nc3ccc(cc3)[S](N)(=O )=O)[P](=O)(OC)OC; COP(=O)(C(c1ccc(cc1)C (Nc2ccc(cc2)S(=O)(=O)N)P(=O)(OC)OC)Nc3cc c(cc3)S(=O)(=O)N)OC; COP(=O)([C@@H](c1cc c(cc1)[C@@H](Nc2ccc(cc2)S(=O)(=O)N)P(=O) (OC)OC)Nc3ccc(cc3)S(=O)(=O)N)OC; CO[P](= O)(OC)[CH](Nc1ccc(cc1)[S](N)(=O)=O)c2ccc (cc2)[CH](Nc3ccc(cc3)[S](N)(=O)=O)[P](=O )(OC)OC |
4-[[(~{S})-dimethoxyphosphoryl-[4-[(~{S})-dimethoxyphosphoryl-[(4-sulfamoylphenyl)amino]methyl]phenyl]methyl]amino]benzenesulfonamide |
| 47316 | XNG | 1 | C14 H27 N O3 | InChI=1S/C14H27NO3/c1-2-3 -4-5-6-7-8-10-13(16)15-12 -9-11-14(17)18/h2-12H2,1H 3,(H,15,16)(H,17,18); BARYBGIAWGGBOE-UHFFFAOYSA-N |
CCCCCCCCCC(=O)NCCCC(O)=O; CCCCCCCCCC(=O) NCCCC(=O)O; C(CCC(=O)O)NC(CCCCCCCCC)=O |
4-(decanoylamino)butanoic acid |
| 47317 | XNH CHEMBL4078100 DB17018 ZINC000575441177 |
2 | C25 H33 N7 O3 | InChI=1S/C25H33N7O3/c1-18 -24(33)29(2)14-15-30(18)1 6-17-35-21-6-4-19(5-7-21) 20-10-12-31(13-11-20)23-9 -8-22-26-27-25(34-3)32(22 )28-23/h4-9,18,20H,10-17H 2,1-3H3/t18-/m1/s1; RSMYFSPOTCDHHJ-GOSISDBHSA-N |
C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC 3)c4ccc5nnc(n5n4)OC)C; COc1nnc2ccc(nn12) N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[C@H]5C) cc4; CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC 3)c4ccc5nnc(n5n4)OC)C; COc1nnc2ccc(nn12) N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)c c4 |
(3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one |
| 47318 | XNI CHEMBL512956 ZINC000040395129 |
2 | C30 H29 Cl N2 O3 | InChI=1S/C30H29ClN2O3/c1- 19(34)33-25-12-8-7-11-23( 25)32-24-16-30(2,3)17-26( 35)28(24)29(33)21-13-14-2 7(22(31)15-21)36-18-20-9- 5-4-6-10-20/h4-15,29,32H, 16-18H2,1-3H3/t29-/m0/s1; KYABFOTZZRQAMR-LJAQVGFWSA-N |
Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3 N4C(=O)C)CC(CC5=O)(C)C; CC(=O)N1c2ccccc2 NC3=C(C1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC (C3)(C)C; CC(=O)N1[CH](c2ccc(OCc3ccccc3) c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15; C C(=O)N1c2ccccc2NC3=C([C@@H]1c4ccc(c(c4)C l)OCc5ccccc5)C(=O)CC(C3)(C)C; CC(=O)N1[C @@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C) (C)CC4=O)Nc5ccccc15 |
(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one |
| 47319 | XNJ | 2 | C27 H28 N6 O S | InChI=1S/C27H28N6OS/c1-19 -4-9-23(15-24(19)31-27-32 -25(18-35-27)22-3-2-10-29 -16-22)30-26(34)21-7-5-20 (6-8-21)17-33-13-11-28-12 -14-33/h2-10,15-16,18,28H ,11-14,17H2,1H3,(H,30,34) (H,31,32); LBWSNUMFQJZFGI-UHFFFAOYSA-N |
Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc4s cc(n4)c5cccnc5; C1N(CCNC1)Cc2ccc(cc2)C(= O)Nc3ccc(C)c(c3)Nc4scc(n4)c5cccnc5; Cc1c cc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4 )CN5CCNCC5 |
N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide; demethylated masitinib |
| 47320 | XNK CHEMBL5399563 |
4 | C14 H11 F N4 O2 | InChI=1S/C14H11FN4O2/c15- 10-4-3-9(12(20)6-10)7-17- 13-11(2-1-5-16-13)14-18-8 -21-19-14/h1-6,8,20H,7H2, (H,16,17); PKBBIWJHJGYQOB-UHFFFAOYSA-N |
Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1; Oc1cc(F )ccc1CNc2ncccc2c3nocn3; c1cc(c(nc1)NCc2c cc(cc2O)F)c3ncon3 |
5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
| 47321 | XNL ZINC000096319855 |
2 | C19 H22 N2 O | InChI=1S/C19H22N2O/c22-19 (14-6-2-1-3-7-14)13-21-17 -9-5-4-8-15(17)16-10-11-2 0-12-18(16)21/h4-5,8-12,1 4,19,22H,1-3,6-7,13H2/t19 -/m0/s1; MMCCSFCZNUXGJD-IBGZPJMESA-N |
O[C@@H](Cn1c2ccccc2c3ccncc13)C4CCCCC4; O [CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4; c1cc c2c(c1)c3ccncc3n2CC(C4CCCCC4)O; c1ccc2c( c1)c3ccncc3n2C[C@@H](C4CCCCC4)O |
(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol |
| 47322 | XNM ZINC000066165976 |
1 | C23 H24 Cl N5 O2 | InChI=1S/C23H24ClN5O2/c24 -19-5-1-17(2-6-19)21-9-10 -25-23(27-21)26-20-7-3-18 (4-8-20)22(31)29-13-11-28 (12-14-29)15-16-30/h1-10, 30H,11-16H2,(H,25,26,27); HMSMXFYWPQNMCE-UHFFFAOYSA-N |
c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN (CC4)CCO)Cl; OCCN1CCN(CC1)C(=O)c2ccc(Nc3 nccc(n3)c4ccc(Cl)cc4)cc2; Clc1ccc(cc1)c2 nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4 |
(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone |
| 47323 | XNN CHEMBL2017253 ZINC000084596502 |
2 | C22 H26 N8 S | InChI=1S/C22H26N8S/c1-31- 16-5-3-2-4-15(16)27-20-17 -18(19(26-13-25-17)24-8-1 4-6-7-14)28-21(29-20)30-1 1-22(12-30)9-23-10-22/h2- 5,13-14,23H,6-12H2,1H3,(H ,24,25,26)(H,27,28,29); HWRXWXISYHCNJM-UHFFFAOYSA-N |
CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5 CC6(C5)CNC6; n2c(nc1c(ncnc1c2Nc3ccccc3SC )NCC4CC4)N6CC5(CNC5)C6; CSc1ccccc1Nc2nc( nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5 |
N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine |
| 47324 | XNO CHEMBL21536 DB15357 ZINC000001532358 |
2 | C14 H23 N3 O S | InChI=1S/C14H23N3OS/c1-3- 4-5-6-10-18-14-13(15-19-1 6-14)12-8-7-9-17(2)11-12/ h8H,3-7,9-11H2,1-2H3; JOLJIIDDOBNFHW-UHFFFAOYSA-N |
CCCCCCOc1c(nsn1)C2=CCCN(C2)C; CN1CCC=C(C 1)c1nsnc1OCCCCCC; CCCCCCOc1nsnc1C2=CCCN( C)C2 |
xanomeline; (5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine |
| 47325 | XNP ZINC000584905726 |
6 | C21 H30 N7 O17 P3 | InChI=1S/C21H30N7O17P3/c2 2-17-12-19(25-6-24-17)28( 7-26-12)21-16(44-46(32,33 )34)14(30)10(42-21)5-40-4 8(37,38)45-47(35,36)39-4- 9-13(29)15-20(41-9)27-3-8 (18(23)31)1-2-11(27)43-15 /h3,6-7,9-11,13-16,20-21, 29-30H,1-2,4-5H2,(H2,23,3 1)(H,35,36)(H,37,38)(H2,2 2,24,25)(H2,32,33,34)/t9- ,10-,11-,13-,14-,15-,16-, 20-,21-/m1/s1; AJKICLDTLPZSPE-MTKBYBFRSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OCC4C(C5C(O4)N6C=C(CCC6O5)C(=O)N )O)O)OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)[C@ H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(= O)(O)OC[C@@H]4[C@H]([C@@H]5[C@@H](O4)N6C =C(CC[C@H]6O5)C(=O)N)O)O)OP(=O)(O)O)N; N C(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO [P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O [P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH ]23; NC(=O)C1=CN2[C@@H](CC1)O[C@@H]3[C@H ](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H ]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5c nc6c(N)ncnc56)O[C@@H]23 |
Tricyclic NADPH |
| 47326 | XNR CHEMBL5284779 |
2 | C25 H31 F2 N3 O3 S | InChI=1S/C25H31F2N3O3S/c1 -17-15-29(11-12-30(17)25( 31)19-5-3-4-6-19)16-20-13 -22(27)14-24(18(20)2)28-3 4(32,33)23-9-7-21(26)8-10 -23/h7-10,13-14,17,19,28H ,3-6,11-12,15-16H2,1-2H3/ t17-/m0/s1; BARSGQAUTAPATR-KRWDZBQOSA-N |
Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CC N([C@H](C3)C)C(=O)C4CCCC4; C[CH]1CN(CCN1 C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4cc c(F)cc4)c3C; C[C@H]1CN(CCN1C(=O)C2CCCC2) Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C; Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N (CC2)C(=O)C2CCCC2)c1C; Cc1c(cc(cc1NS(=O) (=O)c2ccc(cc2)F)F)CN3CCN(C(C3)C)C(=O)C4C CCC4 |
N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide |
| 47327 | XNS ZINC000036463472 |
2 | C16 H30 O8 | InChI=1S/C16H30O8/c1-22-1 2(18)8-6-4-2-3-5-7-9-23-1 6-15(21)14(20)13(19)11(10 -17)24-16/h11,13-17,19-21 H,2-10H2,1H3/t11-,13-,14+ ,15+,16+/m1/s1; ZJZBQHWSENWEMY-VMMWWAARSA-N |
COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H ]([C@H](O1)CO)O)O)O; COC(=O)CCCCCCCCO[C@ H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O; O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO; COC (=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; COC( =O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O) [CH]1O |
METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE |
| 47328 | XNT | 1 | C27 H27 Cl N2 O5 S | InChI=1S/C27H27ClN2O5S/c1 -16(35-20-10-6-17(7-11-20 )12-13-29)21-4-3-5-22-24( 26(27(31)32)30-25(21)22)1 8-8-9-19(23(28)14-18)15-3 6(2,33)34/h3-11,14,16,30H ,12-13,15,29H2,1-2H3,(H,3 1,32)/t16-/m0/s1; YNXHCVHXBOQWOI-INIZCTEOSA-N |
C[CH](Oc1ccc(CCN)cc1)c2cccc3c2[nH]c(C(O) =O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; C[C@@H ](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)( =O)C)C(=O)O)Oc4ccc(cc4)CCN; C[C@H](Oc1cc c(CCN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc( C[S](C)(=O)=O)c(Cl)c4; CC(c1cccc2c1[nH]c (c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)Oc4c cc(cc4)CCN |
7-[(1~{S})-1-[4-(2-azanylethyl)phenoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 47329 | XNU | 6 | C26 H29 F2 N5 O2 S | InChI=1S/C26H29F2N5O2S/c1 -3-5-6-7-14-36-26-32-31-2 4(33(26)20-11-9-12-29-17- 20)18-35-23-16-21(27)19(1 5-22(23)28)10-8-13-30-25( 34)4-2/h9,11-12,15-17H,3- 7,13-14,18H2,1-2H3,(H,30, 34); UTKQBJRDKCNYBY-UHFFFAOYSA-N |
CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C# CCNC(=O)CC)F; CCC(=O)NCC#Cc1cc(F)c(cc1F) OCc1nnc(SCCCCCC)n1c1cnccc1; CCCCCCSc1nnc (COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3 |
N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide |
| 47330 | XNV ZINC000098209611 |
10 | C26 H31 N5 O7 | InChI=1S/C26H31N5O7/c1-4- 7-21(31-13-6-8-19(26(31)3 6)29-24(34)20-14-16(3)38- 30-20)25(35)28-18(9-10-22 (32)37-5-2)15-17-11-12-27 -23(17)33/h1,6,8,13-14,17 -18,21H,5,7,9-12,15H2,2-3 H3,(H,27,33)(H,28,35)(H,2 9,34)/t17-,18+,21-/m0/s1; WVFVHUYBPRBKRA-UEXGIBASSA-N |
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C @H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[ C@H](CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C ; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC#C)N2 C=CC=C(C2=O)NC(=O)c3cc(on3)C; CCOC(=O)CC [CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)N2C=C C=C(NC(=O)c3cc(C)on3)C2=O; O=C(NC1=CC=CN (C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC) CC#C)c3noc(c3)C |
ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate; AG7404, bound form |
| 47331 | XNW ZINC000058638839 |
3 | C15 H18 O7 | InChI=1S/C15H18O7/c1-22-9 -4-2-8(3-5-9)6-10-12(17)1 3(18)11(16)7-15(10,21)14( 19)20/h2-5,10-11,13,16,18 ,21H,6-7H2,1H3,(H,19,20)/ t10-,11+,13-,15+/m0/s1; KDOXKRDIRCHNDT-YODMDTAWSA-N |
COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O )C(O)=O)cc1; COc1ccc(cc1)CC2C(=O)C(C(CC2 (C(=O)O)O)O)O; COc1ccc(cc1)C[C@H]2C(=O)[ C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O; COc1cc c(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O) C(O)=O)cc1; O=C1C(O)C(O)CC(O)(C(=O)O)C1C c2ccc(OC)cc2 |
(1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID; (2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID |
| 47332 | XNX | 2 | C21 H11 Cl2 F N2 O3 | InChI=1S/C21H11Cl2FN2O3/c 22-13-3-1-4-14(23)17(13)2 0(27)26-16-6-2-5-15(24)18 (16)19(25-26)11-7-9-12(10 -8-11)21(28)29/h1-10H,(H, 28,29); NEZILFWWNWEUMD-UHFFFAOYSA-N |
c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c 4ccc(cc4)C(=O)O; OC(=O)c1ccc(cc1)c2nn(C( =O)c3c(Cl)cccc3Cl)c4cccc(F)c24; O=C(O)c1 ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cc cc1Cl |
4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid |
| 47333 | XNY | 0 | C11 H15 N4 O7 P | InChI=1S/C11H15N4O7P/c12- 10-7-5(1-2-13-10)15(4-14- 7)11-9(17)8(16)6(22-11)3- 21-23(18,19)20/h1-2,4,6,8 -9,11,16-17H,3H2,(H2,12,1 3)(H2,18,19,20)/t6-,8-,9- ,11-/m1/s1; YZVSCCUSJPOQJU-PNHWDRBUSA-N |
c1cnc(c2c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O )O)N; c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1nccc2n( cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[C H]3O; Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO[P ](O)(O)=O)[C@@H](O)[C@H]3O; c3cc2c(ncn2C 1OC(C(C1O)O)COP(=O)(O)O)c(N)n3 |
[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3~{H}-imidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| 47334 | XNZ CHEMBL524996 ZINC000040880724 |
2 | C30 H29 Cl N2 O4 | InChI=1S/C30H29ClN2O4/c1- 18(34)33-24-10-7-11-25(35 )28(24)32-23-15-30(2,3)16 -26(36)27(23)29(33)21-13- 12-20(14-22(21)31)37-17-1 9-8-5-4-6-9-19/h4-14,29,3 2,35H,15-17H2,1-3H3/t29-/ m0/s1; VZBRCRRODKYBEF-LJAQVGFWSA-N |
CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)OCc 5ccccc5)C(=O)CC(C3)(C)C)O; Clc2cc(OCc1cc ccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC( CC5=O)(C)C; CC(=O)N1[CH](c2ccc(OCc3ccccc 3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15 ; CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2Cl) C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15; CC(=O) N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)OCc5 ccccc5)C(=O)CC(C3)(C)C)O |
(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one |
| 47335 | XO0 | 1 | C37 H32 N4 O7 | InChI=1S/C37H32N4O7/c1-22 (48-37(46)24-11-9-23(10-1 2-24)20-41-34(42)28-5-2-3 -6-29(28)35(41)43)27-7-4- 8-30-31(33(36(44)45)39-32 (27)30)25-13-14-26(38-19- 25)21-40-15-17-47-18-16-4 0/h2-14,19,22,39H,15-18,2 0-21H2,1H3,(H,44,45)/t22- /m0/s1; ZFOWOVVBLHBZQZ-QFIPXVFZSA-N |
C[CH](OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)c c1)c4cccc5c4[nH]c(C(O)=O)c5c6ccc(CN7CCOC C7)nc6; CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN 4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5)CN6C(=O)c 7ccccc7C6=O; C[C@@H](c1cccc2c1[nH]c(c2c3 ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5 )CN6C(=O)c7ccccc7C6=O; C[C@H](OC(=O)c1cc c(CN2C(=O)c3ccccc3C2=O)cc1)c4cccc5c4[nH] c(C(O)=O)c5c6ccc(CN7CCOCC7)nc6 |
7-[(1~{S})-1-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid |
| 47336 | XO1 CHEMBL5189765 |
1 | C27 H27 F4 N5 O2 | InChI=1S/C27H27F4N5O2/c1- 2-3-5-22-16-36(21-6-4-7-2 4(11-21)38-27(29,30)31)26 (37)17-34(22)15-23-13-33- 18-35(23)14-19-8-9-20(12- 32)25(28)10-19/h4,6-11,13 ,18,22H,2-3,5,14-17H2,1H3 /t22-/m0/s1; WRNSPFWIUHUJNC-QFIPXVFZSA-N |
c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc( C#N)c(c3)F)cc(c4)OC(F)(F)F; CCCC[C@H]1CN (C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4ccc c(c4)OC(F)(F)F; CCCCC1CN(C(=O)CN1Cc2cncn 2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F; CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c (F)c3)c4cccc(OC(F)(F)F)c4; CCCC[C@H]1CN( C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc (OC(F)(F)F)c4 |
4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile |
| 47337 | XO3 CHEMBL3287849 ZINC000098209612 |
1 | C15 H18 N2 O2 | InChI=1S/C15H18N2O2/c18-1 5-10-14(19-17-15)12-6-7-1 6-13(9-12)8-11-4-2-1-3-5- 11/h1-5,10,12-13,16H,6-9H 2,(H,17,18)/t12-,13-/m0/s 1; LNFPEBXLWIXQLF-STQMWFEESA-N |
O=C1NOC(=C1)[CH]2CCN[CH](C2)Cc3ccccc3; O =C1NOC(=C1)[C@H]2CCN[C@H](C2)Cc3ccccc3; c1ccc(cc1)C[C@H]2C[C@H](CCN2)C3=CC(=O)NO 3; c1ccc(cc1)CC2CC(CCN2)C3=CC(=O)NO3; O= C1C=C(ON1)C3CCNC(Cc2ccccc2)C3 |
5-[(2R,4S)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3-one |
| 47338 | XO4 CHEMBL5171138 |
1 | C26 H28 F4 N4 O2 | InChI=1S/C26H28F4N4O2/c1- 2-3-5-22-16-34(21-6-4-7-2 4(12-21)36-26(28,29)30)25 (35)17-32(22)15-23-13-31- 18-33(23)14-19-8-10-20(27 )11-9-19/h4,6-13,18,22H,2 -3,5,14-17H2,1H3/t22-/m0/ s1; OUYZKEOWZZQKSB-QFIPXVFZSA-N |
C2C(=O)N(c1cc(ccc1)OC(F)(F)F)CC(CCCC)N2C c3n(cnc3)Cc4ccc(F)cc4; CCCCC1CN(C(=O)CN1 Cc2cncn2Cc3ccc(cc3)F)c4cccc(c4)OC(F)(F)F ; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc 3)F)c4cccc(c4)OC(F)(F)F; CCCC[CH]1CN(C(= O)CN1Cc2cncn2Cc3ccc(F)cc3)c4cccc(OC(F)(F )F)c4; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3c cc(F)cc3)c4cccc(OC(F)(F)F)c4 |
(5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one |
| 47339 | XO5 | 2 | C22 H32 F N3 O3 S | InChI=1S/C22H32FN3O3S/c1- 16-18-12-19(23)13-21(16)2 4-30(28,29)10-4-2-3-5-20- 15-25(14-18)8-9-26(20)22( 27)11-17-6-7-17/h12-13,17 ,20,24H,2-11,14-15H2,1H3/ t20-/m0/s1; BECGOHMCBYNLSS-FQEVSTJZSA-N |
Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)N c1cc(F)c2)C3)C(=O)CC4CC4; Fc1cc2CN3CCN(C (=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3; Cc1c2cc(cc1NS(=O)(=O)CCCCC[C@H]3C[N@](C 2)CCN3C(=O)CC4CC4)F; Cc1c2cc(cc1NS(=O)(= O)CCCCCC3CN(C2)CCN3C(=O)CC4CC4)F; Cc1c2C [N]3CCN([CH](CCCCC[S](=O)(=O)Nc1cc(F)c2) C3)C(=O)CC4CC4 |
(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione |
| 47340 | XO7 CHEMBL5182735 |
1 | C25 H26 Br F3 N4 O2 | InChI=1S/C25H26BrF3N4O2/c 1-2-4-21-15-33(20-5-3-6-2 3(11-20)35-25(27,28)29)24 (34)16-31(21)14-22-12-30- 17-32(22)13-18-7-9-19(26) 10-8-18/h3,5-12,17,21H,2, 4,13-16H2,1H3/t21-/m0/s1; MMOUEYPUGKAJHU-NRFANRHFSA-N |
CCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4 cccc(c4)OC(F)(F)F; c1ccc(cc1OC(F)(F)F)N2 CC(CCC)N(CC2=O)Cc4cncn4Cc3ccc(Br)cc3; CC C[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c 4cccc(OC(F)(F)F)c4; CCC[C@H]1CN(C(=O)CN1 Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F) F; CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br )cc3)c4cccc(OC(F)(F)F)c4 |
(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one |
| 47341 | XO8 | 12 | C30 H34 F2 N8 O3 S | InChI=1S/C30H34F2N8O3S/c1 -19-15-38(16-20(2)43-19)2 9(41)17-39-34-14-26(37-39 )23-11-25(32)27(12-24(23) 31)42-18-28-35-36-30(44-2 2-8-4-3-5-9-22)40(28)21-7 -6-10-33-13-21/h6-7,10-14 ,19-20,22H,3-5,8-9,15-18H 2,1-2H3/t19-,20+; JZEVLAPZAZFAHE-BGYRXZFFSA-N |
C[CH]1CN(C[CH](C)O1)C(=O)Cn2ncc(n2)c3cc( F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F; C [C@@H]1CN(C[C@H](C)O1)C(=O)Cn2ncc(n2)c3c c(F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F; CC1CN(CC(O1)C)C(=O)Cn2ncc(n2)c3cc(c(cc3 F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F; C[C@@H ]1CN(C[C@@H](O1)C)C(=O)Cn2ncc(n2)c3cc(c( cc3F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F; O=C (Cn1ncc(n1)c1cc(F)c(OCc2nnc(SC3CCCCC3)n2 c2cccnc2)cc1F)N1CC(C)OC(C)C1 |
2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one |
| 47342 | XO9 CHEMBL111654 DB11496 ZINC000018098783 |
1 | C7 H5 N S2 | InChI=1S/C7H5NS2/c9-7-8-5 -3-1-2-4-6(5)10-7/h1-4H,( H,8,9); YXIWHUQXZSMYRE-UHFFFAOYSA-N |
c1ccc2c(c1)NC(=S)S2; S=C1Nc2ccccc2S1 | 1,3-benzothiazole-2(3H)-thione; 2-mercaptobenzothiazole, thione tautomer |
| 47343 | XOA CHEMBL5197720 |
1 | C25 H28 Br Cl N4 O | InChI=1S/C25H28BrClN4O/c1 -2-3-6-23-16-31(22-7-4-5- 21(27)12-22)25(32)17-29(2 3)15-24-13-28-18-30(24)14 -19-8-10-20(26)11-9-19/h4 -5,7-13,18,23H,2-3,6,14-1 7H2,1H3/t23-/m0/s1; DJAYAIKODCJWBJ-QHCPKHFHSA-N |
CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3) Br)c4cccc(c4)Cl; CCCC[CH]1CN(C(=O)CN1Cc2 cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4; CCCCC1C N(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c 4)Cl; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3cc c(Br)cc3)c4cccc(Cl)c4; c4cc(N1C(CN(C(CCC C)C1)Cc2n(cnc2)Cc3ccc(Br)cc3)=O)cc(c4)Cl |
(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one |
| 47344 | XOB ZINC000028362665 |
1 | C15 H12 N2 O5 S | InChI=1S/C15H12N2O5S/c18- 14-13-10(5-6-23-13)16(15( 19)17(14)20)7-9-8-21-11-3 -1-2-4-12(11)22-9/h1-6,9, 20H,7-8H2/t9-/m1/s1; MXQGCMQXTPTJJT-SECBINFHSA-N |
ON1C(=O)N(C[C@@H]2COc3ccccc3O2)c4ccsc4C1 =O; c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C 3=O)O; ON1C(=O)N(C[CH]2COc3ccccc3O2)c4cc sc4C1=O; c1ccc2c(c1)OC[C@H](O2)CN3c4ccsc 4C(=O)N(C3=O)O |
1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione |
| 47345 | XOC CHEMBL1938454 ZINC000073195989 |
1 | C19 H21 N3 O S | InChI=1S/C19H21N3OS/c23-1 9(14-21-12-6-1-7-13-21)20 -22-15-8-2-4-10-17(15)24- 18-11-5-3-9-16(18)22/h2-5 ,8-11H,1,6-7,12-14H2,(H,2 0,23); ALVVXSSFOOYRDP-UHFFFAOYSA-N |
c1ccc2c(c1)N(c3ccccc3S2)NC(=O)CN4CCCCC4; O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24 |
N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide; FD44 |
| 47346 | XOD CHEMBL5197319 |
2 | C23 H33 N5 O7 | InChI=1S/C23H33N5O7/c29-1 4-23(33)13-17(19(30)20(31 )21(23)32)25-9-4-2-1-3-8- 24-16-7-6-15(12-18(16)28( 34)35)22-26-10-5-11-27-22 /h5-7,10-12,17,19-21,24-2 5,29-33H,1-4,8-9,13-14H2/ t17-,19-,20+,21-,23-/m0/s 1; MZOLIRUJMQEVFZ-BYGOBXPBSA-N |
c1cnc(nc1)c2ccc(c(c2)[N+](=O)[O-])NCCCCC CNC3CC(C(C(C3O)O)O)(CO)O; c1cnc(nc1)c2cc c(c(c2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@] ([C@H]([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1( O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)c3 ncccn3)[CH](O)[CH](O)[CH]1O; N(C1C(O)C(C (C(C1)(CO)O)O)O)CCCCCCNc3c(cc(c2ncccn2)c c3)[N+](=O)[O-]; OC[C@@]1(O)C[C@H](NCCCC CCNc2ccc(cc2[N+]([O-])=O)c3ncccn3)[C@H]( O)[C@@H](O)[C@@H]1O |
(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol |
| 47347 | XOE CHEMBL5565861 |
1 | C27 H24 F4 N6 O3 S | InChI=1S/C27H24F4N6O3S/c2 8-17-11-18(14-32-13-17)35 -27-34-10-8-21(36-27)19-7 -4-9-33-26(19)40-22-12-20 (29)25(24(31)23(22)30)37- 41(38,39)15-16-5-2-1-3-6- 16/h1-10,12,17-18,32,37H, 11,13-15H2,(H,34,35,36); RBOAUACOQMQNBF-UHFFFAOYSA-N |
F[CH]1CNC[CH](C1)Nc2nccc(n2)c3cccnc3Oc4c c(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F; c1c cc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cc cn3)c4ccnc(n4)NC5CC(CNC5)F)F; O=S(=O)(Cc 1ccccc1)Nc1c(F)cc(Oc2ncccc2c2nc(ncc2)NC2 CC(F)CNC2)c(F)c1F; F[C@@H]1CNC[C@H](C1)N c2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O) Cc5ccccc5)c(F)c4F; c1ccc(cc1)CS(=O)(=O)N c2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)N[C@ H]5C[C@@H](CNC5)F)F |
1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide |
| 47348 | XOF CHEMBL4470819 ZINC000009725997 |
2 | C25 H24 Cl N3 O4 S | InChI=1S/C25H24ClN3O4S/c1 -2-29(18-9-4-3-5-10-18)34 (32,33)19-14-15-21(26)20( 17-19)25(31)27-22-11-6-7- 12-23(22)28-16-8-13-24(28 )30/h3-7,9-12,14-15,17H,2 ,8,13,16H2,1H3,(H,27,31); DXAJOSDSBRJHSK-UHFFFAOYSA-N |
CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O )Nc1ccccc1N1CCCC1=O; CCN(c1ccccc1)[S](=O )(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4 =O; CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(= O)Nc3ccccc3N4CCCC4=O)Cl |
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide |
| 47349 | XOG | 7 | C10 H14 O2 | InChI=1S/C10H14O2/c1-9(6- 7-11)4-3-5-10(2)8-12/h5-8 H,3-4H2,1-2H3/b9-6+,10-5+; GRHWFPUCRVCMRY-TXFIJWAUSA-N |
C/C(=C\C=O)/CC/C=C(\C)/C=O; CC(=CC=O)CCC =C(C)C=O; CC(CCC=C(C)C=O)=CC=O; O=C[C@H] =C(C)CC[C@H]=C(C)C=O; C\C(CC\C=C(/C)C=O) =C/C=O |
(2E,6E)-2,6-dimethylocta-2,6-dienedial; 8-oxogeranial |
| 47350 | XOH | 2 | C26 H28 F2 N8 O5 | InChI=1S/C26H28F2N8O5/c1- 15-20(35-41-34-15)14-32-2 5(37)17-13-31-24-22(17)21 (3-5-29-24)40-23-18(27)11 -16(12-19(23)28)33-26(38) 30-4-2-6-36-7-9-39-10-8-3 6/h3,5,11-13H,2,4,6-10,14 H2,1H3,(H,29,31)(H,32,37) (H2,30,33,38); SENYRIRBXVWYED-UHFFFAOYSA-N |
Cc1c(non1)CNC(=O)c2c[nH]c3c2c(ccn3)Oc4c( cc(cc4F)NC(=O)NCCCN5CCOCC5)F; Cc1nonc1CN C(=O)c2c[nH]c3nccc(Oc4c(F)cc(NC(=O)NCCCN 5CCOCC5)cc4F)c23 |
4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide |
| 47351 | XOI | 4 | C29 H30 Cl F4 N7 O3 | InChI=1S/C29H30ClF4N7O3/c 1-4-21(42)40-5-6-41-17(11 -40)13-43-26-22-19(36-28( 38-27(22)41)44-12-16-8-15 (31)10-39(16)3)9-18(24(26 )30)25-23(29(32,33)34)14( 2)7-20(35)37-25/h4,7,9,15 -17H,1,5-6,8,10-13H2,2-3H 3,(H2,35,37)/t15-,16+,17+ /m1/s1; PZUIHLNTKXTHSI-IKGGRYGDSA-N |
Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OCC5CN (CCN5c4nc(n3)OCC6CC(CN6C)F)C(=O)C=C)N; C N1C[C@H](F)C[C@H]1COc2nc3cc(c(Cl)c4OC[C@ @H]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C )c6C(F)(F)F; FC(F)(F)c1c(C)cc(N)nc1c1cc2 nc(OCC3CC(F)CN3C)nc3N4CCN(CC4COc(c32)c1C l)C(=O)C=C; Cc1cc(nc(c1C(F)(F)F)c2cc3c4c (c2Cl)OC[C@@H]5CN(CCN5c4nc(n3)OC[C@@H]6C [C@H](CN6C)F)C(=O)C=C)N; CN1C[CH](F)C[CH ]1COc2nc3cc(c(Cl)c4OC[CH]5CN(CCN5c(n2)c3 4)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F |
1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one |
| 47352 | XOJ ZINC000263620634 |
2 | C27 H39 N7 O3 | InChI=1S/C27H39N7O3/c1-8- 34(9-2)12-10-11-28-25-29- 17-19-15-22(18-13-20(36-6 )16-21(14-18)37-7)24(30-2 3(19)31-25)32-26(35)33-27 (3,4)5/h13-17H,8-12H2,1-7 H3,(H3,28,29,30,31,32,33, 35); JZVDJULPDILYDY-UHFFFAOYSA-N |
CCN(CC)CCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc 2n1)c3cc(OC)cc(OC)c3; CCN(CC)CCCNc1ncc2c c(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC) OC |
1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea |
| 47353 | XOK ZINC000584905730 |
0 | C14 H28 N2 O3 S | InChI=1S/C14H28N2O3S/c1-2 -11(20)7-3-4-9-13(17)16-1 0-6-5-8-12(15)14(18)19/h1 1-12,20H,2-10,15H2,1H3,(H ,16,17)(H,18,19)/t11-,12- /m0/s1; BDYMSDKXXDEVFL-RYUDHWBXSA-N |
CCC(CCCCC(=O)NCCCCC(C(=O)O)N)S; CC[C@H]( S)CCCCC(=O)NCCCC[C@H](N)C(O)=O; CC[C@@H] (CCCCC(=O)NCCCC[C@@H](C(=O)O)N)S; CC[CH] (S)CCCCC(=O)NCCCC[CH](N)C(O)=O |
(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid |
| 47354 | XOL | 1 | C21 H20 N6 O S | InChI=1S/C21H20N6OS/c28-2 0(26-21-23-10-13-29-21)15 -5-3-6-16-18(15)25-19(24- 16)14-4-1-2-7-17(14)27-11 -8-22-9-12-27/h1-7,10,13, 22H,8-9,11-12H2,(H,24,25) (H,23,26,28); IXJIKFKXRZPAPB-UHFFFAOYSA-N |
O=C(Nc1sccn1)c2cccc3[nH]c(nc23)c4ccccc4N 5CCNCC5; c1ccc(c(c1)c2[nH]c3cccc(c3n2)C( =O)Nc4nccs4)N5CCNCC5; O=C(Nc1nccs1)c1ccc c2[NH]c(nc12)c1ccccc1N1CCNCC1 |
(2M)-2-[2-(piperazin-1-yl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide |
| 47355 | XOM CHEMBL4873898 |
4 | C18 H21 Cl N2 O4 | InChI=1S/C18H21ClN2O4/c1- 11-2-3-12(4-15(11)19)9-24 -14-7-21(8-14)16(22)13-5- 18(6-13)10-25-17(23)20-18 /h2-4,13-14H,5-10H2,1H3,( H,20,23)/t13-,18+; AKBHYCHPWZPGAH-QGGXVJLZSA-N |
Cc1ccc(CO[CH]2CN(C2)C(=O)[CH]3C[C]4(COC( =O)N4)C3)cc1Cl; c4(COC3CN(C(=O)C2CC1(COC (=O)N1)C2)C3)ccc(c(c4)Cl)C; Cc1ccc(cc1Cl )COC2CN(C2)C(=O)C3CC4(C3)COC(=O)N4; Cc1c cc(CO[C@H]2CN(C2)C(=O)[C@H]3C[C@]4(COC(= O)N4)C3)cc1Cl |
(2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one |
| 47356 | XON | 1 | C25 H23 F5 N4 O3 | InChI=1S/C25H23F5N4O3/c26 -16-9-14(34-22-33-12-23(1 3-36-22)4-7-35-8-5-23)10- 17(27)20(16)37-18-1-6-31- 21-19(18)15(11-32-21)24(2 -3-24)25(28,29)30/h1,6,9- 11H,2-5,7-8,12-13H2,(H,31 ,32)(H,33,34); FXMIIWBGTCDJJQ-UHFFFAOYSA-N |
Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc4ccnc 5[nH]cc(c45)C6(CC6)C(F)(F)F; c1cnc2c(c1O c3c(cc(cc3F)NC4=NCC5(CCOCC5)CO4)F)c(c[nH ]2)C6(CC6)C(F)(F)F |
~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine |
| 47357 | XOO | 4 | C33 H28 N6 O2 | InChI=1S/C33H28N6O2/c34-3 1-27(7-4-17-36-31)32-38-2 9-15-14-28(24-5-2-1-3-6-2 4)37-33(29)39(32)26-12-9- 23(10-13-26)20-35-18-16-2 2-8-11-25(21-40)30(41)19- 22/h1-15,17,19,21,35,41H, 16,18,20H2,(H2,34,36); OMBAVJOHMDVMKX-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5 ccc(cc5)CNCCc6ccc(c(c6)O)C=O; Nc1ncccc1c 2nc3ccc(nc3n2c4ccc(CNCCc5ccc(C=O)c(O)c5) cc4)c6ccccc6; O=Cc1ccc(cc1O)CCNCc1ccc(cc 1)n1c2nc(ccc2nc1c1cccnc1N)c1ccccc1 |
4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde |
| 47358 | XOP ZINC000263620378 |
3 | C14 H20 N O3 P | InChI=1S/C14H20NO3P/c1-15 -11-7-8-12(15)10-13(9-11) 18-19(16,17)14-5-3-2-4-6- 14/h2-6,11-13H,7-10H2,1H3 ,(H,16,17)/t11-,12+,13+; DUXLOXDDMDLSLH-ITGUQSILSA-N |
CN1C2CCC1CC(C2)OP(=O)(c3ccccc3)O; OP(OC2 CC1N(C)C(CC1)C2)c3ccccc3; CN1[CH]2CC[CH] 1CC(C2)O[P](O)(=O)c3ccccc3; CN1[C@@H]2CC [C@H]1CC(C2)O[P](O)(=O)c3ccccc3; CN1[C@@ H]2CC[C@H]1CC(C2)O[P@@](=O)(c3ccccc3)O |
8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE |
| 47359 | XOQ CHEMBL5574517 |
1 | C23 H29 N5 O | InChI=1S/C23H29N5O/c1-17- 21(18(2)27(3)26-17)9-15-2 9-22-8-5-10-25-23(22)19-6 -4-7-20(16-19)28-13-11-24 -12-14-28/h4-8,10,16,24H, 9,11-15H2,1-3H3; HIQVQPNQADMTSU-UHFFFAOYSA-N |
Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4C CNCC4; Cc1nn(C)c(C)c1CCOc1cccnc1c1cccc(c 1)N1CCNCC1; Cn1nc(C)c(CCOc2cccnc2c3cccc( c3)N4CCNCC4)c1C |
1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine |
| 47360 | XOR | 2 | C19 H14 F6 N4 O3 | InChI=1S/C19H14F6N4O3/c20 -11-3-9(29-17-28-6-18(22, 7-30)8-31-17)4-12(21)15(1 1)32-13-1-2-26-16-14(13)1 0(5-27-16)19(23,24)25/h1- 5,30H,6-8H2,(H,26,27)(H,2 8,29)/t18-/m1/s1; PYDVLJUXRPAWOU-GOSISDBHSA-N |
c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC(CO4)(CO)F )F)c(c[nH]2)C(F)(F)F; c1cnc2c(c1Oc3c(cc( cc3F)NC4=NC[C@](CO4)(CO)F)F)c(c[nH]2)C(F )(F)F; OC[C@@]1(F)COC(=NC1)Nc2cc(F)c(Oc3 ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2; OC[C]1( F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34) C(F)(F)F)c(F)c2 |
[(5~{R})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol |
| 47361 | XOS CHEMBL4060726 |
2 | C15 H12 O3 | InChI=1S/C15H12O3/c16-14- 8-6-11(7-9-14)4-5-12-2-1- 3-13(10-12)15(17)18/h1-10 ,16H,(H,17,18)/b5-4+; KNXROYFVTYZPCH-SNAWJCMRSA-N |
c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O ; OC(=O)c1cccc(C=Cc2ccc(O)cc2)c1; OC(=O) c1cccc(/C=C/c2ccc(O)cc2)c1; c1cc(cc(c1)C (=O)O)C=Cc2ccc(cc2)O; c1cc(cc(c1)C(=O)O) /C=C/c2ccc(cc2)O |
3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid |
| 47362 | XOT CHEMBL2057618 ZINC000035923551 |
2 | C8 H8 N2 O2 | InChI=1S/C8H8N2O2/c11-8(1 2)7-5-2-3-1-4(3)6(5)9-10- 7/h3-4H,1-2H2,(H,9,10)(H, 11,12)/t3-,4-/m1/s1; CUTZNERBKDMLAP-QWWZWVQMSA-N |
C1c2c([nH]nc2C(=O)O)C3C1C3; OC(=O)c1n[nH ]c2[CH]3C[CH]3Cc12; O=C(O)c1n[NH]c2C3CC3 Cc21; C1c2c([nH]nc2C(=O)O)[C@H]3[C@@H]1C 3; OC(=O)c1n[nH]c2[C@@H]3C[C@@H]3Cc12 |
(4aR,5aR)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxylic acid; MK 1903 |
| 47363 | XOU CHEMBL5077486 |
2 | C32 H30 N2 O4 S | InChI=1S/C32H30N2O4S/c1-2 3-12-14-24(15-13-23)20-34 (30(35)28-18-16-27(17-19- 28)26-10-6-3-7-11-26)32(3 8)33-29(31(36)37)22-39-21 -25-8-4-2-5-9-25/h2-19,29 H,20-22H2,1H3,(H,33,38)(H ,36,37)/t29-/m0/s1; DCCZUUDOXXRWAG-LJAQVGFWSA-N |
Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C( =O)N[C@@H](CSCc4ccccc4)C(=O)O; N(C(NC(CS Cc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c 4ccc(c3ccccc3)cc4; Cc1ccc(CN(C(=O)N[C@@H ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cc ccc4)cc1; Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c 3ccccc3)C(=O)NC(CSCc4ccccc4)C(=O)O; Cc1c cc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O )c3ccc(cc3)c4ccccc4)cc1 |
(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid |
| 47364 | XOV CHEMBL4870918 |
2 | C19 H22 Cl F N2 O4 | InChI=1S/C19H22ClFN2O4/c2 0-15-7-14(21)1-2-16(15)26 -10-12-3-5-23(6-4-12)17(2 4)13-8-19(9-13)11-27-18(2 5)22-19/h1-2,7,12-13H,3-6 ,8-11H2,(H,22,25)/t13-,19 +; ZXSYTHGPTJFVMM-XVDXERDNSA-N |
c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3 )COC(=O)N4; c1(ccc(cc1Cl)F)OCC4CCN(C(C3C C2(COC(=O)N2)C3)=O)CC4; Fc1ccc(OC[C@H]2C CN(CC2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)c( Cl)c1; Fc1ccc(OC[CH]2CCN(CC2)C(=O)[CH]3C [C]4(COC(=O)N4)C3)c(Cl)c1 |
(2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one |
| 47365 | XOW CHEMBL5427104 |
3 | C15 H13 F N4 O | InChI=1S/C15H13FN4O/c16-1 1-4-3-10(13(21)8-11)9-20- 15-12(2-1-5-17-15)14-18-6 -7-19-14/h1-8,21H,9H2,(H, 17,20)(H,18,19); MFPPUJHTLAJSCS-UHFFFAOYSA-N |
Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3; c1cc(c (nc1)NCc2ccc(cc2O)F)c3[nH]ccn3; Fc1ccc(C Nc2ncccc2c2ncc[NH]2)c(O)c1 |
5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol |
| 47366 | XOY CHEMBL5085156 |
2 | C42 H40 Cl N3 O4 S | InChI=1S/C42H40ClN3O4S/c1 -29-11-13-30(14-12-29)24- 46(42(50)44-39(41(48)49)2 8-51-27-31-7-3-2-4-8-31)4 0(47)34-15-16-35-25-45(22 -21-33(35)23-34)26-36-9-5 -6-10-38(36)32-17-19-37(4 3)20-18-32/h2-20,23,39H,2 1-22,24-28H2,1H3,(H,44,50 )(H,48,49)/t39-/m0/s1; OFVMPKFGKDQYKS-KDXMTYKHSA-N |
c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C( N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc 6)=O)Cl; Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)C CN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H] (CSCc6ccccc6)C(=O)O; Cc1ccc(CN(C(=O)N[CH ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c 3)Cc5ccccc5c6ccc(Cl)cc6)cc1; Cc1ccc(CN(C (=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3cc c4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1; C c1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4c cccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C( =O)O |
(R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid |
| 47367 | XOZ | 2 | C20 H17 F2 N5 O3 S | InChI=1S/C20H17F2N5O3S/c1 -29-5-4-25-20(28)27-11-6- 13(21)18(14(22)7-11)30-15 -2-3-24-19-17(15)12(8-26- 19)16-9-23-10-31-16/h2-3, 6-10H,4-5H2,1H3,(H,24,26) (H2,25,27,28); GESKELIKUUWDIY-UHFFFAOYSA-N |
COCCNC(=O)Nc1cc(c(c(c1)F)Oc2ccnc3c2c(c[n H]3)c4cncs4)F; COCCNC(=O)Nc1cc(F)c(Oc2cc nc3[nH]cc(c4scnc4)c23)c(F)c1 |
1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea |
| 47368 | XP0 CHEMBL3318495 ZINC000222800142 |
4 | C18 H17 N5 | InChI=1S/C18H17N5/c19-18- 21-16-15(17(22-18)23-10-4 -5-11-23)14(12-20-16)9-8- 13-6-2-1-3-7-13/h1-3,6-7, 12H,4-5,10-11H2,(H3,19,20 ,21,22); PFDYIZWUJSPGHR-UHFFFAOYSA-N |
n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N; c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC 4; Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCC C4 |
5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
| 47369 | XP1 CHEMBL112322 DB08748 ZINC000000388582 |
2 | C9 H11 N O2 | InChI=1S/C9H11NO2/c1-10(2 )8-5-3-7(4-6-8)9(11)12/h3 -6H,1-2H3,(H,11,12); YDIYEOMDOWUDTJ-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)C(=O)O; CN(C)c1ccc(cc1)C( O)=O; O=C(O)c1ccc(N(C)C)cc1 |
4-(DIMETHYLAMINO)BENZOIC ACID |
| 47370 | XP2 | 6 | C51 H93 O24 P | InChI=1S/C51H93O24P/c1-4- 7-10-13-15-17-20-22-25-35 (53)67-29-32(70-37(55)27- 24-19-12-9-6-3)30-69-76(6 5,66)75-49-47(73-50-45(63 )40(58)38(56)33(28-52)71- 50)43(61)42(60)44(62)48(4 9)74-51-46(64)41(59)39(57 )34(72-51)31-68-36(54)26- 23-21-18-16-14-11-8-5-2/h 32-34,38-52,56-64H,4-31H2 ,1-3H3,(H,65,66)/t32-,33- ,34-,38-,39-,40+,41+,42-, 43-,44+,45+,46+,47-,48+,4 9+,50-,51+/m1/s1; QGXVEMBXLAEQBM-PUGXMYIYSA-N |
CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1 [CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O )[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](C OC(=O)CCCCCCCCCC)[CH](O)[CH](O)[CH]3O)OC (=O)CCCCCCC; CCCCCCCCCCC(=O)OCC1C(C(C(C( O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)CCCC CCCCCC)OC(=O)CCCCCCC)OC3C(C(C(C(O3)CO)O) O)O)O)O)O)O)O)O; CCCCCCCCCCC(=O)OC[C@@H] 1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@H]([ C@@H]([C@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@ H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCC)O[C@@ H]3[C@H]([C@H](C([C@H](O3)CO)O)O)O)O)O)O )O)O)O; CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC )COP(=O)(O)OC1C(OC2OC(COC(=O)CCCCCCCCCC) C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C (O)C1O; CCCCCCCCCCC(=O)OC[C@H](CO[P](O)( =O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H]( O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H ](O)[C@@H]1O[C@@H]3O[C@H](COC(=O)CCCCCCC CCC)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCC CCC |
(2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate |
| 47371 | XP3 | 12 | C16 H26 O3 | InChI=1S/C16H26O3/c1-2-3- 4-5-6-7-8-9-13-10-14(18)1 1-16(19)15(13)12-17/h6-7, 14,17-18H,2-5,8-12H2,1H3; UIYPBPASYFNZQB-UHFFFAOYSA-N |
CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1; CCCCC /C=C/CCC1=C(CO)C(=O)C[C@H](O)C1; CCCCC/C =C/CCC1=C(C(=O)C[C@@H](C1)O)CO; CCCCCC=C CCC1=C(C(=O)CC(C1)O)CO |
(5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one |
| 47372 | XP4 | 0 | C31 H60 O8 P | InChI=1S/C31H61O8P/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-30(32)37-27-29(28-38- 40(34,35)36)39-31(33)26-2 4-22-20-18-16-14-12-10-8- 6-4-2/h29H,3-28H2,1-2H3,( H2,34,35,36)/p-1/t29-/m1/ s1; OZSITQMWYBNPMW-GDLZYMKVSA-M |
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC( =O)CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[C @H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCC CC; CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([ O-])=O)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC CC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCC CCCCCCCCC; O=P([O-])(O)OCC(OC(=O)CCCCCCC CCCCCC)COC(=O)CCCCCCCCCCCCC |
1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE |
| 47373 | XP5 ZINC000013544783 |
14 | C22 H45 N O8 P | InChI=1S/C22H44NO8P/c1-6- 8-10-12-14-21(24)28-18-20 (31-22(25)15-13-11-9-7-2) 19-30-32(26,27)29-17-16-2 3(3,4)5/h20H,6-19H2,1-5H3 /p+1/t20-/m1/s1; RBFSPQDASPEAID-HXUWFJFHSA-O |
CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C) OC(=O)CCCCCC; CCCCCCC(=O)OC[CH](CO[P](O) (=O)OCC[N+](C)(C)C)OC(=O)CCCCCC; O=C(OCC (OC(=O)CCCCCC)COP(=O)(OCC[N+](C)(C)C)O)C CCCCC; CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O) OCC[N+](C)(C)C)OC(=O)CCCCCC; CCCCCCC(=O) OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(= O)CCCCCC |
(4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide |
| 47374 | XP6 ZINC000014448388 |
7 | C10 H13 N2 O4 P | InChI=1S/C10H13N2O4P/c11- 5-4-7-6-12-8-2-1-3-9(10(7 )8)16-17(13,14)15/h1-3,6, 12H,4-5,11H2,(H2,13,14,15 ); IKQGYCWFBVEAKF-UHFFFAOYSA-N |
c1cc2c(c(c1)OP(=O)(O)O)c(c[nH]2)CCN; NCC c1c[nH]c2cccc(O[P](O)(O)=O)c12 |
Norbaeocystin; [3-(2-azanylethyl)-1~{H}-indol-4-yl] dihydrogen phosphate |
| 47375 | XP7 CHEMBL4867695 |
2 | C19 H24 Cl F N2 O3 | InChI=1S/C19H24ClFN2O3/c2 0-16-11-14(21)1-4-17(16)2 6-12-13-7-9-23(10-8-13)19 (25)6-3-15-2-5-18(24)22-1 5/h1,4,11,13,15H,2-3,5-10 ,12H2,(H,22,24)/t15-/m0/s 1; AKWBGFHQJGRBNZ-HNNXBMFYSA-N |
c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H] 3CCC(=O)N3; Fc1ccc(OCC2CCN(CC2)C(=O)CC[C H]3CCC(=O)N3)c(Cl)c1; c1cc(c(cc1F)Cl)OCC 2CCN(CC2)C(=O)CCC3CCC(=O)N3; Fc1ccc(OCC2 CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3)c(Cl)c1; c3(OCC2CCN(C(=O)CCC1CCC(N1)=O)CC2)c(Cl) cc(cc3)F |
(5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one |
| 47376 | XP8 ZINC000058649916 |
6 | C12 H24 N O7 P S | InChI=1S/C12H24NO7PS/c1-9 (20-21(17,18)19)11(12(15) 16)13-10(14)7-5-3-2-4-6-8 -22/h9,11,22H,2-8H2,1H3,( H,13,14)(H,15,16)(H2,17,1 8,19)/t9-,11+/m1/s1; WKMFNKCCBNAWBN-KOLCDFICSA-N |
C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(= O)(O)O; C[CH](O[P](O)(O)=O)[CH](NC(=O)CC CCCCCS)C(O)=O; O=C(O)C(NC(=O)CCCCCCCS)C( OP(=O)(O)O)C; CC(C(C(=O)O)NC(=O)CCCCCCCS )OP(=O)(O)O; C[C@@H](O[P](O)(O)=O)[C@H]( NC(=O)CCCCCCCS)C(O)=O |
O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine |
| 47377 | XP9 ZINC000058650838 |
6 | C13 H26 N O7 P S | InChI=1S/C13H26NO7PS/c1-1 0(21-22(18,19)20)12(13(16 )17)14-11(15)8-6-4-2-3-5- 7-9-23/h10,12,23H,2-9H2,1 H3,(H,14,15)(H,16,17)(H2, 18,19,20)/t10-,12+/m1/s1; WUTPSGIFCCYDED-PWSUYJOCSA-N |
C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS) C(O)=O; C[C@H]([C@@H](C(=O)O)NC(=O)CCCCC CCCS)OP(=O)(O)O; O=C(O)C(NC(=O)CCCCCCCCS )C(OP(=O)(O)O)C; C[C@@H](O[P](O)(O)=O)[C @H](NC(=O)CCCCCCCCS)C(O)=O; CC(C(C(=O)O) NC(=O)CCCCCCCCS)OP(=O)(O)O |
O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine |
| 47378 | XPA | 0 | C23 H44 O8 P | InChI=1S/C23H45O8P/c1-3-5 -7-9-11-13-15-17-22(24)29 -19-21(20-30-32(26,27)28) 31-23(25)18-16-14-12-10-8 -6-4-2/h21H,3-20H2,1-2H3, (H2,26,27,28)/p-1/t21-/m1 /s1; PHQFPHNJHDEXLJ-OAQYLSRUSA-M |
CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-] )OC(=O)CCCCCCCCC; CCCCCCCCCC(=O)OC[C@H]( CO[P](O)([O-])=O)OC(=O)CCCCCCCCC; O=P([O -])(O)OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCC CC; CCCCCCCCCC(=O)OC[CH](CO[P](O)([O-])= O)OC(=O)CCCCCCCCC; CCCCCCCCCC(=O)OCC(COP (=O)(O)[O-])OC(=O)CCCCCCCCC |
1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE |
| 47379 | XPB ZINC000098209614 |
0 | C19 H23 N6 O8 P | InChI=1S/C19H23N6O8P/c20- 19-23-17-16(18(24-19)31-6 -2-4-12(26)11-3-1-5-21-8- 11)22-10-25(17)15-7-13(27 )14(33-15)9-32-34(28,29)3 0/h1,3,5,8,10,13-15,27H,2 ,4,6-7,9H2,(H2,20,23,24)( H2,28,29,30)/t13-,14+,15+ /m0/s1; YYZAHCOFAHEYAN-RRFJBIMHSA-N |
c1cc(cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)C 4CC(C(O4)COP(=O)(O)O)O; O=P(O)(O)OCC4OC( n3cnc2c3nc(nc2OCCCC(=O)c1cccnc1)N)CC4O; Nc1nc(OCCCC(=O)c2cccnc2)c3ncn([C@H]4C[C@ H](O)[C@@H](CO[P](O)(O)=O)O4)c3n1; c1cc( cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)[C@H]4 C[C@@H]([C@H](O4)COP(=O)(O)O)O; Nc1nc(OC CCC(=O)c2cccnc2)c3ncn([CH]4C[CH](O)[CH]( CO[P](O)(O)=O)O4)c3n1 |
O6-[4-oxo-4-(3-pyridyl)butyl]-2'-deoxyguanosine-5'-monophosphate |
| 47380 | XPC ZINC000026895006 |
0 | C5 H10 N2 O2 | InChI=1S/C5H10N2O2/c6-4-2 -7-1-3(4)5(8)9/h3-4,7H,1- 2,6H2,(H,8,9)/t3-,4-/m0/s 1; RMNHPXDNGOBDOT-IMJSIDKUSA-N |
C1C(C(CN1)N)C(=O)O; N[CH]1CNC[CH]1C(O)=O ; C1[C@@H]([C@H](CN1)N)C(=O)O; N[C@H]1CN C[C@@H]1C(O)=O; O=C(O)C1CNCC1N |
(3S,4R)-4-aminopyrrolidine-3-carboxylic acid; (3R,4S)-3-Aminopyrrolidine-4-carboxylic acid |
| 47381 | XPD CHEMBL4870749 |
1 | C21 H20 Cl F N2 O4 | InChI=1S/C21H20ClFN2O4/c2 2-16-10-15(23)2-4-18(16)2 8-11-13-5-7-25(8-6-13)21( 27)14-1-3-19-17(9-14)24-2 0(26)12-29-19/h1-4,9-10,1 3H,5-8,11-12H2,(H,24,26); UUUUFICXTVCJQV-UHFFFAOYSA-N |
c4cc(OCC3CCN(C(c2cc1NC(=O)COc1cc2)=O)CC3 )c(cc4F)Cl; Fc1ccc(OCC2CCN(CC2)C(=O)c3cc c4OCC(=O)Nc4c3)c(Cl)c1; c1cc2c(cc1C(=O)N 3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2 |
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one |
| 47382 | XPE ZINC000012501520 |
0 | C20 H42 O11 | InChI=1S/C20H42O11/c21-1- 3-23-5-7-25-9-11-27-13-15 -29-17-19-31-20-18-30-16- 14-28-12-10-26-8-6-24-4-2 -22/h21-22H,1-20H2; DTPCFIHYWYONMD-UHFFFAOYSA-N |
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O; OCCOC COCCOCCOCCOCCOCCOCCOCCOCCO; O(CCOCCOCCO) CCOCCOCCOCCOCCOCCOCCO |
3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL; DECAETHYLENE GLYCOL |
| 47383 | XPF CHEMBL5095022 DB11843 ZINC000072316201 |
3 | C18 H20 N2 O4 S2 | InChI=1S/C18H20N2O4S2/c1- 12(2)26(21,22)20-16-10-23 -11-17(16)24-14-5-3-13(4- 6-14)18-8-7-15(9-19)25-18 /h3-8,12,16-17,20H,10-11H 2,1-2H3/t16-,17+/m0/s1; TTYKUKSFWHEBLI-DLBZAZTESA-N |
CC(C)S(=O)(=O)NC1COCC1Oc2ccc(cc2)c3ccc(s 3)C#N; CC(C)[S](=O)(=O)N[C@H]1COC[C@H]1O c2ccc(cc2)c3sc(cc3)C#N; O=S(=O)(NC3COCC3 Oc2ccc(c1sc(C#N)cc1)cc2)C(C)C; CC(C)S(=O )(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3ccc(s3 )C#N; CC(C)[S](=O)(=O)N[CH]1COC[CH]1Oc2c cc(cc2)c3sc(cc3)C#N |
N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide |
| 47384 | XPG CHEMBL495 DB00770 ZINC000003813088 |
4 | C20 H34 O5 | InChI=1S/C20H34O5/c1-2-3- 6-9-15(21)12-13-17-16(18( 22)14-19(17)23)10-7-4-5-8 -11-20(24)25/h12-13,15-17 ,19,21,23H,2-11,14H2,1H3, (H,24,25)/b13-12+/t15-,16 +,17+,19+/m0/s1; GMVPRGQOIOIIMI-DWKJAMRDSA-N |
O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC ; CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O ; CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C @@H]1CCCCCCC(=O)O)O)O; CCCCC[C@H](O)\C=C \[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O ; CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1 CCCCCCC(O)=O |
7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid; Prostaglandin E1 |
| 47385 | XPH CHEMBL289264 ZINC000001656226 |
0 | C8 H12 N O3 P | InChI=1S/C8H12NO3P/c9-8(1 3(10,11)12)6-7-4-2-1-3-5- 7/h1-5,8H,6,9H2,(H2,10,11 ,12)/t8-/m0/s1; FQCNOURLMNHAQN-QMMMGPOBSA-N |
c1ccc(cc1)CC(N)P(=O)(O)O; c1ccc(cc1)C[C@ @H](N)P(=O)(O)O; N[CH](Cc1ccccc1)[P](O)( O)=O; N[C@H](Cc1ccccc1)[P](O)(O)=O; O=P( O)(O)C(N)Cc1ccccc1 |
[(1S)-1-amino-2-phenylethyl]phosphonic acid |
| 47386 | XPI | 1 | C19 H20 N2 O7 S | InChI=1S/C19H20N2O7S/c1-2 5-15-10-18(27-3)17(26-2)8 -13(15)16-9-14(19(22)28-1 6)21-11-4-6-12(7-5-11)29( 20,23)24/h4-10,16,21H,1-3 H3,(H2,20,23,24)/t16-/m1/ s1; UWPJANIOFXYDOC-MRXNPFEDSA-N |
COc1cc(OC)c(cc1OC)[C@@H]2OC(=O)C(=C2)Nc3 ccc(cc3)[S](N)(=O)=O; COc1cc(c(cc1OC)OC) C2C=C(C(=O)O2)Nc3ccc(cc3)S(=O)(=O)N; COc 1cc(OC)c(cc1OC)[CH]2OC(=O)C(=C2)Nc3ccc(c c3)[S](N)(=O)=O; COc1cc(c(cc1OC)OC)[C@H] 2C=C(C(=O)O2)Nc3ccc(cc3)S(=O)(=O)N |
4-[[(2~{R})-5-oxidanylidene-2-(2,4,5-trimethoxyphenyl)-2~{H}-furan-4-yl]amino]benzenesulfonamide |
| 47387 | XPJ CHEMBL1435334 ZINC000003831028 |
1 | C7 H17 N O5 | InChI=1S/C7H17NO5/c1-8-2- 4(10)6(12)7(13)5(11)3-9/h 4-13H,2-3H2,1H3/t4-,5+,6- ,7+/m0/s1; MBBZMMPHUWSWHV-BNHYGAARSA-N |
CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO; C NC[CH](O)[CH](O)[CH](O)[CH](O)CO; CNC[C@ @H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O; CNC C(C(C(C(CO)O)O)O)O; C(C(O)CO)(C(C(CNC)O) O)O |
1-deoxy-1-(methylamino)-D-allitol; N-Methyl-D-glucamine |
| 47388 | XPK | 6 | C23 H35 N O2 | InChI=1S/C23H35NO2/c1-15( 24-4)19-7-8-20-18-6-5-16- 13-17(26-14-25)9-11-22(16 ,2)21(18)10-12-23(19,20)3 /h14-21H,5-13H2,1-3H3/t15 -,16+,17+,18+,19+,20-,21+ ,22+,23-/m1/s1; YWSGHBLCVWYPMV-GNHYYDODSA-N |
C[CH]([N+]#[C-])[CH]1CC[CH]2[CH]3CC[CH]4 C[CH](CC[C]4(C)[CH]3CC[C]12C)OC=O; C[C@H ]([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC [C@@H]4[C@@]3(CC[C@@H](C4)OC=O)C)C)[N+]# [C-]; C[C@@H]([N+]#[C-])[C@@H]1CC[C@@H]2 [C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC [C@]12C)OC=O; CC(C1CCC2C1(CCC3C2CCC4C3(C CC(C4)OC=O)C)C)[N+]#[C-]; [C-]#[N+]C(C)C 1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O |
[(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium |
| 47389 | XPL ZINC000098209615 |
0 | C12 H24 N4 O3 | InChI=1S/C12H24N4O3/c1-7- 6-9(14)16-10(7)11(17)15-5 -3-2-4-8(13)12(18)19/h7-1 0,16H,2-6,13-14H2,1H3,(H, 15,17)(H,18,19)/t7-,8+,9- ,10-/m1/s1; BUXWWMHLAXRADI-UTINFBMNSA-N |
CC1CC(NC1C(=O)NCCCCC(C(=O)O)N)N; C[CH]1C [CH](N)N[CH]1C(=O)NCCCC[CH](N)C(O)=O; C[ C@@H]1C[C@@H](N[C@H]1C(=O)NCCCC[C@@H](C( =O)O)N)N; C[C@@H]1C[C@H](N)N[C@H]1C(=O)N CCCC[C@H](N)C(O)=O; O=C(NCCCCC(C(=O)O)N) C1NC(N)CC1C |
N~6~-[(3R,5R)-5-amino-3-methyl-D-prolyl]-L-lysine; 4-amino reduced pyrrolysine |
| 47390 | XPM ZINC000059439059 |
2 | C17 H32 O4 | InChI=1S/C17H32O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15(16(18)19)17(20)21/h1 5H,2-14H2,1H3,(H,18,19)(H ,20,21); SMTKGALBDOEZCA-UHFFFAOYSA-N |
O=C(O)C(C(=O)O)CCCCCCCCCCCCCC; CCCCCCCCC CCCCCC(C(=O)O)C(=O)O; CCCCCCCCCCCCCCC(C( O)=O)C(O)=O |
tetradecylpropanedioic acid |
| 47391 | XPN CHEMBL4634002 |
5 | C11 H15 N2 O4 P | InChI=1S/C11H15N2O4P/c1-1 2-6-5-8-7-13-9-3-2-4-10(1 1(8)9)17-18(14,15)16/h2-4 ,7,12-13H,5-6H2,1H3,(H2,1 4,15,16); WTPBXXCVZZZXKR-UHFFFAOYSA-N |
CNCCc1c[nH]c2cccc(O[P](O)(O)=O)c12; CNCC c1c[nH]c2c1c(ccc2)OP(=O)(O)O |
Baeocystin; [3-[2-(methylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate |
| 47392 | XPO | 6 | C H3 O5 P | InChI=1S/CH3O5P/c2-1-6-7( 3,4)5/h1H,(H2,3,4,5); TVISEJUYYBUVNV-UHFFFAOYSA-N |
C(=O)OP(=O)(O)O; O[P](O)(=O)OC=O | formyl phosphate |
| 47393 | XPP | 0 | C31 H41 N11 O6 | ; |
Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c 3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN( C)C)C; CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O) c2[n](C)cc(NC(=O)c3cc(NC(=O)c4ncc[n]4C)c [n]3C)c2O)c[n]1C |
HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE; IMPYHPPYBETADP |
| 47394 | XPR ZINC000098209616 |
0 | C9 H15 N O6 S | InChI=1S/C9H15NO6S/c11-9( 12)8-3-5-1-2-6(4-7(5)10-8 )16-17(13,14)15/h5-8,10H, 1-4H2,(H,11,12)(H,13,14,1 5)/t5-,6+,7-,8-/m0/s1; LLXVNHJENHJBBL-YWIQKCBGSA-N |
C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C(=O)O) OS(=O)(=O)O; C1CC(CC2C1CC(N2)C(=O)O)OS(= O)(=O)O; OC(=O)[CH]1C[CH]2CC[CH](C[CH]2N 1)O[S](O)(=O)=O; OC(=O)[C@@H]1C[C@@H]2CC [C@H](C[C@@H]2N1)O[S](O)(=O)=O; O=S(=O)( O)OC1CCC2CC(C(=O)O)NC2C1 |
(2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid |
| 47395 | XPS | 0 | C7 H17 N O5 | InChI=1S/C7H17NO5/c1-8-2- 4(10)6(12)7(13)5(11)3-9/h 4-13H,2-3H2,1H3/t4-,5+,6+ ,7-/m1/s1; MBBZMMPHUWSWHV-JRTVQGFMSA-N |
CNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO; C(C(O)CO)(C(C(O)CNC)O)O; CNC[C@H]([C@@H ]([C@@H]([C@H](CO)O)O)O)O; CNC[CH](O)[CH ](O)[CH](O)[CH](O)CO; CNCC(C(C(C(CO)O)O) O)O |
6-deoxy-6-(methylamino)-D-galactitol |
| 47396 | XPT ZINC000103561531 |
2 | C9 H21 Cl S | InChI=1S/C9H21ClS/c1-4-7- 11(10,8-5-2)9-6-3/h4-9H2, 1-3H3; OKMMYIYQBZXYLN-UHFFFAOYSA-N |
CCC[S](Cl)(CCC)CCC; ClS(CCC)(CCC)CCC; CC CS(CCC)(CCC)Cl |
1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane |
| 47397 | XPU | 12 | C13 H20 B N O4 S | InChI=1S/C13H20BNO4S/c1-9 -8-10(6-7-11(9)20(15,16)1 7)14-18-12(2,3)13(4,5)19- 14/h6-8H,1-5H3,(H2,15,16, 17); YPRROIPUQWCHFZ-UHFFFAOYSA-N |
B1(OC(C(O1)(C)C)(C)C)c2ccc(c(c2)C)S(=O)( =O)N; Cc1cc(ccc1[S](N)(=O)=O)B2OC(C)(C)C (C)(C)O2; CC1(C)OB(OC1(C)C)c1ccc(c(C)c1) S(N)(=O)=O |
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide |
| 47398 | XPV CHEMBL4860222 |
1 | C16 H12 O3 | InChI=1S/C16H12O3/c17-16( 18)9-13-10-19-15-8-12(6-7 -14(13)15)11-4-2-1-3-5-11 /h1-8,10H,9H2,(H,17,18); UIXZLSWUYGJHOL-UHFFFAOYSA-N |
OC(=O)Cc1coc2cc(ccc12)c3ccccc3; c1ccc(cc 1)c2ccc3c(c2)occ3CC(=O)O; O=C(O)Cc1coc2c c(ccc12)c3ccccc3 |
(6-phenyl-1-benzofuran-3-yl)acetic acid |
| 47399 | XPW CHEMBL4470585 DB16033 |
8 | C25 H28 N6 O3 | InChI=1S/C25H28N6O3/c1-23 (2,33)20-11-28-21(12-27-2 0)31-15-25(34-22(31)32)8- 4-7-24(3,13-25)14-30-16-2 9-18-6-5-17(10-26)9-19(18 )30/h5-6,9,11-12,16,33H,4 ,7-8,13-15H2,1-3H3/t24-,2 5-/m0/s1; URCMKDJBULWNAI-DQEYMECFSA-N |
CC(C)(O)c1ncc(nc1)N1CC2(CCCC(C)(Cn3cnc4c cc(C#N)cc43)C2)OC1=O; C[C@@]1(CCC[C@]2(C 1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c 4cc(cc5)C#N; CC(C)(O)c1cnc(cn1)N2C[C@@]3 (CCC[C@](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O ; CC1(CCCC2(C1)CN(C(=O)O2)c3cnc(cn3)C(C) (C)O)Cn4cnc5c4cc(cc5)C#N; CC(C)(O)c1cnc( cn1)N2C[C]3(CCC[C](C)(Cn4cnc5ccc(cc45)C# N)C3)OC2=O |
1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile; GSK2798745 |
| 47400 | XPX | 1 | C53 H99 O23 P | InChI=1S/C53H99O23P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-38(56)69-33-35 (71-39(57)30-28-26-24-22- 20-18-16-14-12-10-8-6-4-2 )34-70-77(67,68)76-51-49( 74-52-47(65)42(60)40(58)3 6(31-54)72-52)45(63)44(62 )46(64)50(51)75-53-48(66) 43(61)41(59)37(32-55)73-5 3/h35-37,40-55,58-66H,3-3 4H2,1-2H3,(H,67,68)/t35-, 36-,37-,40-,41-,42+,43+,4 4-,45-,46+,47+,48+,49-,50 -,51-,52-,53-/m1/s1; XGAHMXUNNQXCDP-FKPQOHGQSA-N |
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O [CH]1[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[ CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[ CH](CO)[CH](O)[CH](O)[CH]3O)OC(=O)CCCCCC CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](C O[P@](O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H]( CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@ @H](O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@ @H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCCCCCC CCCC; O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP( =O)(O)OC3C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O) C(O)C3OC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCC CC; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC 1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O) OC3C(C(C(C(O3)CO)O)O)O)OC(=O)CCCCCCCCCCC CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@ ](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1 O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O )O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C @H](O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC |
(2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BIS(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]PROPAN E-1,2-DIYL DIHEXADECANOATE; 2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN-GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL |