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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 40601 | VHQ CHEMBL5084602 |
1 | C16 H11 Cl N4 O | InChI=1S/C16H11ClN4O/c1-2 1-14-4-3-11(8-10(14)2-5-1 5(21)22)20-13-6-7-19-16(1 7)12(13)9-18/h2-8H,1H3,(H ,19,20); LTKFHNPECDMZIC-UHFFFAOYSA-N |
CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12; CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl |
2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile |
| 40602 | VHR | 6 | C8 H5 Fe2 N4 O3 S2 | InChI=1S/C2H5NS2.3CN.3CO. 2Fe/c4-1-3-2-5;6*1-2;;/h3 H,1-2H2;;;;;;;;/q;3*-1;;; ;2*+1; HYISCADUGULYSY-UHFFFAOYSA-N |
C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)( [C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+]; O=C1 [Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C -]#[O+].[C-]#[O+] |
Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form) |
| 40603 | VHS CHEMBL1825141 ZINC000035902488 |
1 | C21 H22 Cl2 F N5 O | InChI=1S/C21H22Cl2FN5O/c1 -12(19-16(22)2-3-17(24)20 (19)23)30-18-8-13(9-27-21 (18)25)14-10-28-29(11-14) 15-4-6-26-7-5-15/h2-3,8-1 2,15,26H,4-7H2,1H3,(H2,25 ,27)/t12-/m0/s1; KTEIFNKAUNYNJU-LBPRGKRZSA-N |
C[C@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c (Cl)ccc(F)c4Cl; C[CH](Oc1cc(cnc1N)c2cnn( c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl; CC(c1c(cc c(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC 4; Clc1ccc(F)c(Cl)c1C(Oc4cc(c2cn(nc2)C3C CNCC3)cnc4N)C; C[C@@H](c1c(ccc(c1Cl)F)Cl )Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4 |
3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE; S-CRIZOTINIB |
| 40604 | VHT CHEMBL3288829 ZINC000169352017 |
1 | C19 H16 F2 N4 O5 | InChI=1S/C19H16F2N4O5/c1- 30-14(26)9-23-16-12-3-2-6 -22-17(12)25(29)19(28)15( 16)18(27)24-8-10-4-5-11(2 0)7-13(10)21/h2-7,23,29H, 8-9H2,1H3,(H,24,27); DPDVGSIUVKMEDW-UHFFFAOYSA-N |
COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N (O)c3ncccc13; COC(=O)CNC1=C(C(=O)N(c2c1c ccn2)O)C(=O)NCc3ccc(cc3F)F |
methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate |
| 40605 | VHU | 4 | C29 H28 N4 O5 | InChI=1S/C29H28N4O5/c1-18 (34)33-10-4-6-20(17-33)28 (36)31-11-13-32(14-12-31) 29(37)25-15-19-5-2-8-22(2 6(19)38-25)21-7-3-9-23-24 (21)16-30-27(23)35/h2-3,5 ,7-9,15-16,20H,4,6,10-14, 17H2,1H3/t20-/m0/s1; WEKQAAWIQMMXNF-FQEVSTJZSA-N |
CC(=O)N1CCCC(C1)C(=O)N2CCN(CC2)C(=O)c3cc 4cccc(c4o3)c5cccc6c5C=NC6=O; CC(=O)N1CCC C(C1)C(=O)N1CCN(CC1)C(=O)c1cc2cccc(c2o1) c1cccc2C(=O)N=Cc21; CC(=O)N1CCC[CH](C1)C (=O)N2CCN(CC2)C(=O)c3oc4c(cccc4c5cccc6C( =O)N=Cc56)c3; CC(=O)N1CCC[C@@H](C1)C(=O) N2CCN(CC2)C(=O)c3cc4cccc(c4o3)c5cccc6c5C =NC6=O; CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN( CC2)C(=O)c3oc4c(cccc4c5cccc6C(=O)N=Cc56) c3 |
(4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one |
| 40606 | VHV | 1 | C26 H40 N4 O6 | InChI=1S/C26H40N4O6/c1-16 (2)12-21(24(33)28-20(14-3 1)13-19-10-11-27-23(19)32 )29-25(34)22(17(3)4)30-26 (35)36-15-18-8-6-5-7-9-18 /h5-9,16-17,19-22,31H,10- 15H2,1-4H3,(H,27,32)(H,28 ,33)(H,29,34)(H,30,35)/t1 9-,20-,21-,22-/m0/s1; GLZAWCKOCLSXEU-CMOCDZPBSA-N |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc 1)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C (C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)C C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)C)NC (=O)OCc2ccccc2; CC(C)C[C@@H](C(=O)N[C@@H ](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C(C)C)N C(=O)OCc2ccccc2; c1ccc(cc1)COC(NC(C(C)C) C(=O)NC(C(NC(CO)CC2C(=O)NCC2)=O)CC(C)C)= O |
N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| 40607 | VHW ZINC000098209526 |
1 | C34 H50 O7 | InChI=1S/C34H50O7/c1-6-34 (32(39)40-5)16-14-25(31(3 4)38)19-21(2)26-12-13-27- 23(9-7-15-33(26,27)4)10-1 1-24-20-28(36)30(29(37)22 (24)3)41-18-8-17-35/h10-1 1,19,21,26-30,35-37H,3,6- 9,12-18,20H2,1-2,4-5H3/b2 3-10+,24-11-,25-19+/t21-, 26-,27+,28-,29-,30+,33-,3 4+/m1/s1; RRTPTPSZIBNWCN-ZZGOIYGKSA-N |
O=C(OC)C4(C(=O)\C(=C\C(C)C2CCC3C(=C\C=C1 /C(=C)C(O)C(OCCCO)C(O)C1)\CCCC23C)CC4)CC ; CCC1(CCC(=CC(C)C2CCC3C2(CCCC3=CC=C4CC( C(C(C4=C)O)OCCCO)O)C)C1=O)C(=O)OC; CC[C@ @]1(CC\C(=C/[C@@H](C)[C@H]2CC[C@H]3C(/CC C[C@]23C)=C/C=C4/C[C@@H](O)[C@H](OCCCO)[ C@H](O)C4=C)C1=O)C(=O)OC; CC[C]1(CCC(=C[ CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH ](O)[CH](OCCCO)[CH](O)C4=C)C1=O)C(=O)OC; CCC1(CC/C(=C\[C@@H](C)[C@H]2CC[C@@H]\3[ C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H ](C4=C)O)OCCCO)O)C)/C1=O)C(=O)OC |
|
| 40608 | VHY | 3 | C11 H21 O8 P | InChI=1S/C11H21O8P/c1-3-5 -10(12)17-7-9(8-18-20(14, 15)16)19-11(13)6-4-2/h9H, 3-8H2,1-2H3,(H2,14,15,16) /t9-/m1/s1; RHPFHHIXMKPONY-SECBINFHSA-N |
CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC; CCCC( =O)OC[C@H](COP(=O)(O)O)OC(=O)CCC; CCCC(= O)OC[CH](CO[P](O)(O)=O)OC(=O)CCC; CCCC(O CC(OC(=O)CCC)COP(=O)(O)O)=O; CCCC(=O)OC[ C@H](CO[P](O)(O)=O)OC(=O)CCC |
(2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate |
| 40609 | VHZ CHEMBL5080836 |
2 | C19 H17 Cl N6 O2 | InChI=1S/C19H17ClN6O2/c1- 10(19(28)22-2)24-16-8-17( 27)26-14-4-3-11(7-12(14)1 6)25-15-5-6-23-18(20)13(1 5)9-21/h3-8,10H,1-2H3,(H, 22,28)(H,23,25)(H2,24,26, 27)/t10-/m1/s1; CWFHDWACYRWCLF-SNVBAGLBSA-N |
CC(C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc (c3C#N)Cl; CNC(=O)[C@@H](C)NC1=CC(=O)Nc2 ccc(Nc3ccnc(Cl)c3C#N)cc12; CNC(=O)[CH](C )NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12; C[C@H](C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc 3ccnc(c3C#N)Cl |
(2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide; (2R)-2-[[6-[(2-Chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide; 142478375 |
| 40610 | VI ZINC000000035802 |
2 | C17 H12 N2 O4 | InChI=1S/C17H12N2O4/c20-1 6(21)13-14(11-7-3-1-4-8-1 1)18-19(15(13)17(22)23)12 -9-5-2-6-10-12/h1-10H,(H, 20,21)(H,22,23); WERNQSNSNVDBBJ-UHFFFAOYSA-N |
OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3; O=C(O)c2c(nn(c1ccccc1)c2C(=O)O)c3ccccc3 ; c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C (=O)O |
1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID |
| 40611 | VI0 | 1 | C18 H16 N4 | InChI=1S/C18H16N4/c19-18- 20-11-14-10-13-8-4-5-9-15 (13)16(21-17(14)22-18)12- 6-2-1-3-7-12/h1-9,11,16H, 10H2,(H3,19,20,21,22)/t16 -/m0/s1; CBDFYHHMMDZBDU-INIZCTEOSA-N |
c1ccc(cc1)[C@H]2c3ccccc3Cc4cnc(nc4N2)N; Nc1ncc2Cc3ccccc3[CH](Nc2n1)c4ccccc4; Nc1 nc2NC(c3ccccc3Cc2cn1)c1ccccc1; c1ccc(cc1 )C2c3ccccc3Cc4cnc(nc4N2)N; Nc1ncc2Cc3ccc cc3[C@@H](Nc2n1)c4ccccc4 |
(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine |
| 40612 | VI1 | 1 | C20 H27 N O5 S | InChI=1S/C20H27NO5S/c1-26 -20(25)16-14-10-4-2-3-5-1 1-15(14)27-18(16)21-17(22 )12-8-6-7-9-13(12)19(23)2 4/h12-13H,2-11H2,1H3,(H,2 1,22)(H,23,24)/t12-,13-/m 1/s1; FLTXXOCJBMXERF-CHWSQXEVSA-N |
COC(=O)c1c2CCCCCCc2sc1NC(=O)[C@@H]3CCCC[ C@H]3C(O)=O; O=C(O)C1CCCCC1C(=O)Nc1sc2CC CCCCc2c1C(=O)OC; COC(=O)c1c2CCCCCCc2sc1N C(=O)[CH]3CCCC[CH]3C(O)=O; COC(=O)c1c2c( sc1NC(=O)C3CCCCC3C(=O)O)CCCCCC2; COC(=O) c1c2c(sc1NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)C CCCCC2 |
(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid |
| 40613 | VI2 ZINC000006614303 |
1 | C10 H14 N2 O S | InChI=1S/C10H14N2OS/c1-8- 3-2-4-9(7-8)12-10(14)11-5 -6-13/h2-4,7,13H,5-6H2,1H 3,(H2,11,12,14); NOMGLIFDUHXWLB-UHFFFAOYSA-N |
Cc1cccc(NC(=S)NCCO)c1; Cc1cccc(c1)NC(=S) NCCO; S=C(Nc1cc(C)ccc1)NCCO |
N-(2-hydroxyethyl)-N'-(3-methylphenyl)thiourea |
| 40614 | VI3 | 0 | C3 H6 N O4 S | InChI=1S/C3H6NO4S/c4-2(3( 5)6)1-9(7)8/h2H,1,4H2,(H, 5,6)/q-1/t2-/m0/s1; RRLRIWQWKHHDRA-REOHCLBHSA-N |
C([C@@H](C(=O)O)N)[S-](=O)=O; N[CH](C[S- ](=O)=O)C(O)=O; N[C@@H](C[S-](=O)=O)C(O) =O; C(C(C(=O)O)N)[S-](=O)=O |
(2~{R})-2-azanyl-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]propanoic acid |
| 40615 | VI4 | 6 | C26 H24 N4 O3 | InChI=1S/C26H24N4O3/c1-12 -25(31)16(27)10-19(33-12) 30-18-9-5-3-7-14(18)21-22 -15(11-28-26(22)32)20-13- 6-2-4-8-17(13)29-23(20)24 (21)30/h2-9,12,16,19,25,2 9,31H,10-11,27H2,1H3,(H,2 8,32)/t12-,16+,19+,25-/m0 /s1; QNQXRLNOOGRQEB-FUJFFIKUSA-N |
C[CH]1O[CH](C[CH](N)[CH]1O)n2c3ccccc3c4c 2c5[nH]c6ccccc6c5c7CNC(=O)c47; C[C@@H]1O [C@H](C[C@@H](N)[C@H]1O)n2c3ccccc3c4c2c5 [nH]c6ccccc6c5c7CNC(=O)c47; C[C@H]1[C@@H ]([C@@H](C[C@@H](O1)n2c3ccccc3c4c2c5c(c6 ccccc6[nH]5)c7c4C(=O)NC7)N)O; CC1C(C(CC( O1)n2c3ccccc3c4c2c5c(c6ccccc6[nH]5)c7c4C (=O)NC7)N)O |
13-(3-Amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one |
| 40616 | VI5 ZINC000003298516 |
1 | C9 H11 F N2 O | InChI=1S/C9H11FN2O/c1-11- 6-9(13)12-8-4-2-3-7(10)5- 8/h2-5,11H,6H2,1H3,(H,12, 13); RQKDJHXAPOJIDX-UHFFFAOYSA-N |
CNCC(=O)Nc1cccc(F)c1; CNCC(=O)Nc1cccc(c1 )F; O=C(Nc1cccc(F)c1)CNC |
N-(3-fluorophenyl)-N~2~-methylglycinamide |
| 40617 | VI6 | 1 | C16 H14 B F N3 O4 | InChI=1S/C16H14BFN3O4/c18 -12-2-5-15(6-3-12)24-10-1 3-8-21(20-19-13)14-4-1-11 -9-25-17(22,23)16(11)7-14 /h1-8,22-23H,9-10H2; WKHJFJHPQIUSQV-UHFFFAOYSA-N |
O[B]1(O)OCc2ccc(cc12)n3cc(COc4ccc(F)cc4) nn3; B1(c2cc(ccc2CO1)n3cc(nn3)COc4ccc(cc 4)F)(O)O |
1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole |
| 40618 | VI7 | 2 | C15 H12 Cl N3 O | InChI=1S/C15H12ClN3O/c16- 11-3-7-13(8-4-11)20-12-5- 1-10(2-6-12)14-9-15(17)19 -18-14/h1-9H,(H3,17,18,19 ); VORZJDMLVXLYIT-UHFFFAOYSA-N |
Nc1cc([nH]n1)c2ccc(Oc3ccc(Cl)cc3)cc2; Nc 1cc([NH]n1)c1ccc(Oc2ccc(Cl)cc2)cc1; c1cc (ccc1c2cc(n[nH]2)N)Oc3ccc(cc3)Cl |
5-[4-(4-chlorophenoxy)phenyl]-1H-pyrazol-3-amine |
| 40619 | VI8 CHEMBL1408595 ZINC000000529230 |
1 | C13 H12 N2 O2 | InChI=1S/C13H12N2O2/c16-1 3(17)11-4-1-5-12(7-11)15- 9-10-3-2-6-14-8-10/h1-8,1 5H,9H2,(H,16,17); FDOXNJWMRVHSSC-UHFFFAOYSA-N |
c1cc(cc(c1)NCc2cccnc2)C(=O)O; OC(=O)c1cc cc(NCc2cccnc2)c1; O=C(O)c1cc(NCc2cccnc2) ccc1 |
3-{[(pyridin-3-yl)methyl]amino}benzoic acid |
| 40620 | VI9 CHEMBL3896829 |
8 | C18 H16 F3 N3 O4 S | InChI=1S/C18H16F3N3O4S/c1 -7-11(8-5-6-8)12(14-23-17 (24-28-14)18(19,20)21)15( 29-7)22-13(25)9-3-2-4-10( 9)16(26)27/h8H,2-6H2,1H3, (H,22,25)(H,26,27); JKQLCIPECSRXPD-UHFFFAOYSA-N |
O=C(Nc1sc(C)c(c1c1nc(no1)C(F)(F)F)C1CC1) C=1CCCC=1C(=O)O; Cc1c(c(c(s1)NC(=O)C2=C( CCC2)C(=O)O)c3nc(no3)C(F)(F)F)C4CC4; Cc1 sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F )(F)F)c1C4CC4 |
2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid |
| 40621 | VIA CHEMBL192 DB00203 ZINC000019796168 |
10 | C22 H30 N6 O4 S | InChI=1S/C22H30N6O4S/c1-5 -7-17-19-20(27(4)25-17)22 (29)24-21(23-19)16-14-15( 8-9-18(16)32-6-2)33(30,31 )28-12-10-26(3)11-13-28/h 8-9,14H,5-7,10-13H2,1-4H3 ,(H,23,24,29); BNRNXUUZRGQAQC-UHFFFAOYSA-N |
O=S(=O)(N1CCN(C)CC1)c4cc(C2=Nc3c(C(=O)N2 )n(nc3CCC)C)c(OCC)cc4; CCCc1c2c(n(n1)C)C (=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C C4)C; CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc 3OCC)[S](=O)(=O)N4CCN(C)CC4 |
5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE; SILDENAFIL; VIAGRA |
| 40622 | VIB CHEMBL1547 DB00152 ZINC000000049153 |
38 | C12 H17 N4 O S | InChI=1S/C12H17N4OS/c1-8- 11(3-4-17)18-7-16(8)6-10- 5-14-9(2)15-12(10)13/h5,7 ,17H,3-4,6H2,1-2H3,(H2,13 ,14,15)/q+1; JZRWCGZRTZMZEH-UHFFFAOYSA-N |
n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N; Cc1nc c(C[n+]2csc(CCO)c2C)c(N)n1; Cc1c(sc[n+]1 Cc2cnc(nc2N)C)CCO |
3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM; THIAMIN; VITAMIN B1 |
| 40623 | VIC CHEMBL1555736 ZINC000000608359 |
2 | C24 H29 N O4 | InChI=1S/C24H29NO4/c1-5-2 6-21-10-9-17(14-22(21)27- 6-2)13-20-19-16-24(29-8-4 )23(28-7-3)15-18(19)11-12 -25-20/h9-12,14-16H,5-8,1 3H2,1-4H3; ZOWYFYXTIWQBEP-UHFFFAOYSA-N |
CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OC C; CCOc1ccc(cc1OCC)Cc2c3cc(c(cc3ccn2)OCC )OCC |
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline |
| 40624 | VIE CHEMBL4548818 ZINC000037374686 |
1 | C12 H18 N2 | InChI=1S/C12H18N2/c1-14(2 )12(9-13)7-10-5-3-4-6-11( 10)8-12/h3-6H,7-9,13H2,1- 2H3; HMOHYBNTVUOZSB-UHFFFAOYSA-N |
CN(C)C1(Cc2ccccc2C1)CN; CN(C)C1(CN)Cc2cc ccc2C1 |
2-(aminomethyl)-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine |
| 40625 | VIF CHEMBL4455473 |
0 | C28 H38 F N3 O6 | InChI=1S/C28H38FN3O6/c1-1 7(2)26-19(4)9-10-24(34)30 -11-5-7-18(3)13-21(33)14- 20(29)15-25-31-22(16-37-2 5)27(35)32-12-6-8-23(32)2 8(36)38-26/h5,7,9-10,13,1 6-17,19-21,23,26,33H,6,8, 11-12,14-15H2,1-4H3,(H,30 ,34)/b7-5+,10-9+,18-13+/t 19-,20-,21-,23-,26-/m1/s1; DFSJQGCLWZVMOD-IQIMCDJDSA-N |
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C [C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C \[C@H]1C)n3; O=C2N1CCCC1C(=O)OC(C(C=CC(= O)NCC=CC(=CC(O)CC(F)Cc3nc2co3)C)C)C(C)C; CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O )N3CCCC3C(=O)OC1C(C)C)F)O)C; C[C@@H]1/C= C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc2nc(co 2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F) O)/C; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3c oc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[C H]1C)n3 |
Flopristin |
| 40626 | VIG DB04235 ZINC000005925575 |
7 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-2-5( 7)3-4-6(8)9/h5H,2-4,7H2,1 H3,(H,8,9)/t5-/m1/s1; ROFNJLCLYMMXCT-RXMQYKEDSA-N |
CC[C@H](CCC(=O)O)N; CC[CH](N)CCC(O)=O; C C[C@@H](N)CCC(O)=O; O=C(O)CCC(N)CC; CCC( CCC(=O)O)N |
4-AMINO HEXANOIC ACID |
| 40627 | VIH | 1 | C11 H9 Cl N4 O S2 | InChI=1S/C11H9ClN4OS2/c12 -7-3-6-8(19-7)9(17)15(4-5 -1-2-5)10-13-14-11(18)16( 6)10/h3,5H,1-2,4H2,(H,14, 18); ACSIYLGZFSSIBQ-UHFFFAOYSA-N |
c1c2c(sc1Cl)C(=O)N(C3=NNC(=S)N23)CC4CC4; Clc1sc2C(=O)N(CC3CC3)C4=NNC(=S)N4c2c1 |
7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one |
| 40628 | VII DB08702 ZINC000000345566 |
2 | C18 H12 O5 | InChI=1S/C18H12O5/c19-17( 20)13-14(18(21)22)16(12-9 -5-2-6-10-12)23-15(13)11- 7-3-1-4-8-11/h1-10H,(H,19 ,20)(H,21,22); QPKYPOMZPFDBEZ-UHFFFAOYSA-N |
O=C(O)c2c(oc(c1ccccc1)c2C(=O)O)c3ccccc3; OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3 ; c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C (=O)O |
2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID; 2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID |
| 40629 | VIJ | 2 | C21 H23 N O3 | InChI=1S/C21H23NO3/c1-2-3 -4-7-16-10-12-17(13-11-16 )14-15-20(23)22-19-9-6-5- 8-18(19)21(24)25/h5-6,8-1 5H,2-4,7H2,1H3,(H,22,23)( H,24,25)/b15-14+; GAMRBCZMOOMBSQ-CCEZHUSRSA-N |
CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1; CCCCCc1ccc(cc1)C=CC(=O)Nc2ccccc2C(=O)O; CCCCCc1ccc(cc1)/C=C/C(=O)Nc2ccccc2C(=O)O ; CCCCCc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)c c1 |
2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid; N-(p-Amylcinnamoyl)anthranilic acid |
| 40630 | VIK ZINC000004159592 |
1 | C7 H12 O4 S | InChI=1S/C7H12O4S/c1-11-7 (8)4-6-2-3-12(9,10)5-6/h6 H,2-5H2,1H3/t6-/m1/s1; RYJMVDYQGFCLIW-ZCFIWIBFSA-N |
COC(=O)CC1CCS(=O)(=O)C1; COC(=O)C[C@H]1C C[S](=O)(=O)C1; COC(=O)C[C@H]1CCS(=O)(=O )C1; O=S1(=O)CCC(CC(=O)OC)C1; COC(=O)C[C H]1CC[S](=O)(=O)C1 |
methyl [(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetate |
| 40631 | VIL | 4 | C11 H16 Cl N5 | InChI=1S/C11H16ClN5/c1-11 (2)16-9(13)15-10(14)17(11 )8-5-3-7(12)4-6-8/h3-6,10 H,14H2,1-2H3,(H3,13,15,16 )/t10-/m1/s1; NDMGACCSLHFEAQ-SNVBAGLBSA-N |
CC1(C)NC(=N[CH](N)N1c2ccc(Cl)cc2)N; CC1( C)NC(=N[C@@H](N)N1c2ccc(Cl)cc2)N; CC1(NC (=NC(N1c2ccc(cc2)Cl)N)N)C |
5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine |
| 40632 | VIM | 2 | C13 H8 Cl F O3 | InChI=1S/C13H8ClFO3/c14-1 0-2-1-3-11(12(10)13(16)17 )18-9-6-4-8(15)5-7-9/h1-7 H,(H,16,17); XDDFAQWRNVXRFE-UHFFFAOYSA-N |
c1cc(c(c(c1)Cl)C(=O)O)Oc2ccc(cc2)F; OC(= O)c1c(Cl)cccc1Oc2ccc(F)cc2 |
2-chloranyl-6-(4-fluoranylphenoxy)benzoic acid |
| 40633 | VIN DB08703 ZINC000039143289 |
1 | C27 H24 N2 O3 | InChI=1S/C27H24N2O3/c1-15 (2)32-17-8-10-18-16(13-17 )7-9-20-23(18)25-21(14-28 -27(25)31)24-19-5-3-4-6-2 2(19)29(11-12-30)26(20)24 /h3-6,8,10,13-15,30H,7,9, 11-12H2,1-2H3; FGKKIHITEICGMN-UHFFFAOYSA-N |
CC(C)Oc1ccc-2c(c1)CCc3c2c4c(c5c3n(c6c5cc cc6)CCO)C=NC4=O; O=C6N=Cc5c6c2c1c(cc(OC( C)C)cc1)CCc2c4c5c3ccccc3n4CCO; CC(C)Oc1c cc2c(CCc3c4n(CCO)c5ccccc5c4c6C=NC(=O)c6c 23)c1 |
12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one |
| 40634 | VIO DB03710 |
2 | C9 H20 N3 O2 | InChI=1S/C9H19N3O2/c1-2-4 -8(11)12-6-3-5-7(10)9(13) 14/h7H,2-6,10H2,1H3,(H2,1 1,12)(H,13,14)/p+1/t7-/m0 /s1; KRILJVOCVSUPMA-ZETCQYMHSA-O |
CCCC(=[NH2+])NCCC[C@H](N)C(O)=O; CCCC(=[ NH2+])NCCCC(C(=O)O)N; CCCC(=[NH2+])NCCC[ C@@H](C(=O)O)N; CCCC(=[NH2+])NCCC[CH](N) C(O)=O; O=C(O)C(N)CCCN/C(=[NH2+])CCC |
N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE |
| 40635 | VIP ZINC000038124574 |
1 | C9 H13 N O2 | InChI=1S/C9H13NO2/c1-9(10 ,6-11)7-3-2-4-8(12)5-7/h2 -5,11-12H,6,10H2,1H3/t9-/ m1/s1; NDGQNHQZSMXHET-SECBINFHSA-N |
CC(CO)(c1cccc(c1)O)N; C[C](N)(CO)c1cccc( O)c1; C[C@@](N)(CO)c1cccc(O)c1; C[C@@](C O)(c1cccc(c1)O)N; NC(C)(CO)c1cc(O)ccc1 |
3-[(2S)-2-amino-1-hydroxypropan-2-yl]phenol |
| 40636 | VIQ CHEMBL1951105 ZINC000082149618 |
1 | C16 H23 N3 O3 S | InChI=1S/C16H23N3O3S/c1-9 -8-14(22-7)10(2)11(3)16(9 )23(20,21)18-15-12(4)17-1 9(6)13(15)5/h8,18H,1-7H3; FHWPTZQYVNRXMX-UHFFFAOYSA-N |
Cc1cc(c(c(c1S(=O)(=O)Nc2c(nn(c2C)C)C)C)C )OC; O=S(=O)(Nc1c(nn(c1C)C)C)c2c(cc(OC)c (c2C)C)C; COc1cc(C)c(c(C)c1C)[S](=O)(=O) Nc2c(C)nn(C)c2C |
4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE |
| 40637 | VIR CHEMBL1236670 DB01669 |
6 | C28 H35 N3 O7 | InChI=1S/C28H35N3O7/c1-17 (2)26-19(4)9-10-24(34)29- 11-5-7-18(3)13-20(32)14-2 1(33)15-25-30-22(16-37-25 )27(35)31-12-6-8-23(31)28 (36)38-26/h5,7-10,13,16-1 7,19-20,26,32H,6,11-12,14 -15H2,1-4H3,(H,29,34)/b7- 5+,10-9+,18-13+/t19-,20-, 26-/m1/s1; DAIKHDNSXMZDCU-FQTGFAPKSA-N |
CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C( =O)N3CCC=C3C(=O)OC1C(C)C)O)C; CC(C)[CH]1 OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[CH](O)C =C(C)C=CCNC(=O)C=C[CH]1C)n3; CC(C)[C@H]1 OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O) \C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3; C[C@ @H]1\C=C\C(=O)NC\C=C\C(=C\[C@H](CC(=O)Cc 2nc(co2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C) O)\C; O=C2N1C(=CCC1)C(=O)OC(C(C=CC(=O)NC C=CC(=CC(O)CC(=O)Cc3nc2co3)C)C)C(C)C |
VIRGINIAMYCIN M1 |
| 40638 | VIS CHEMBL473417 DB08828 ZINC000040899447 |
4 | C19 H14 Cl2 N2 O3 S | InChI=1S/C19H14Cl2N2O3S/c 1-27(25,26)13-6-7-14(17(2 1)11-13)19(24)23-12-5-8-1 6(20)15(10-12)18-4-2-3-9- 22-18/h2-11H,1H3,(H,23,24 ); BPQMGSKTAYIVFO-UHFFFAOYSA-N |
C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl )c(c2)c3ccccn3; CS(=O)(=O)c1ccc(c(c1)Cl) C(=O)Nc2ccc(c(c2)c3ccccn3)Cl |
2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide |
| 40639 | VIT ZINC000002083220 |
7 | C29 H50 O2 | InChI=1S/C29H50O2/c1-20(2 )12-9-13-21(3)14-10-15-22 (4)16-11-18-29(8)19-17-26 -25(7)27(30)23(5)24(6)28( 26)31-29/h20-22,30H,9-19H 2,1-8H3/t21-,22-,29-/m0/s 1; GVJHHUAWPYXKBD-SYZUXVNWSA-N |
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)C Cc2c(C)c(O)c(C)c(C)c2O1; Cc1c(c2c(c(c1O) C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C; Cc 1c(c2c(c(c1O)C)CC[C@](O2)(C)CCC[C@@H](C) CCC[C@@H](C)CCCC(C)C)C; Oc2c(c(c1OC(CCc1 c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C; CC(C) CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCc2c(C)c( O)c(C)c(C)c2O1 |
VITAMIN E; 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANOL |
| 40640 | VIU | 1 | C23 H29 N3 S | InChI=1S/C23H29N3S/c1-3-1 7-13-19(26-10-6-7-11-26)1 5-21-23(17)24-22-16(2)12- 18(14-20(22)27-21)25-8-4- 5-9-25/h12-15,27H,3-11H2, 1-2H3; PKXKXYSZKVTBNQ-UHFFFAOYSA-N |
CCc1cc(cc2c1N=C3C(=CC(=CC3=S2)N4CCCC4)C) N5CCCC5; CCc1cc(cc2[SH]=C3C=C(C=C(C)C3=N c12)N4CCCC4)N5CCCC5 |
1-ethyl-9-methyl-3,7-dipyrrolidin-1-yl-phenothiazine |
| 40641 | VIV CHEMBL47 DB00163 ZINC000004095858 |
19 | C29 H50 O2 | InChI=1S/C29H50O2/c1-20(2 )12-9-13-21(3)14-10-15-22 (4)16-11-18-29(8)19-17-26 -25(7)27(30)23(5)24(6)28( 26)31-29/h20-22,30H,9-19H 2,1-8H3/t21-,22-,29-/m1/s 1; GVJHHUAWPYXKBD-IEOSBIPESA-N |
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C) CCc2c(C)c(O)c(C)c(C)c2O1; Cc1c(c2c(c(c1O )C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C; O c2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC (C)C)C)C; CC(C)CCC[CH](C)CCC[CH](C)CCC[C ]1(C)CCc2c(C)c(O)c(C)c(C)c2O1; Cc1c(c2c( c(c1O)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H ](C)CCCC(C)C)C |
(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL |
| 40642 | VIW | 3 | C18 H15 N3 O2 | InChI=1S/C18H15N3O2/c19-1 0-14-12(5-3-6-16(14)20)15 -11-21(9-8-18(22)23)17-7- 2-1-4-13(15)17/h1-7,11H,8 -9,20H2,(H,22,23); BKQXGEWLSIEDTQ-UHFFFAOYSA-N |
c1ccc2c(c1)c(cn2CCC(=O)O)c3cccc(c3C#N)N; Nc1cccc(c2cn(CCC(O)=O)c3ccccc23)c1C#N |
3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid |
| 40643 | VIX ZINC000004384232 |
1 | C12 H14 Cl N O3 | InChI=1S/C12H14ClNO3/c13- 10-3-1-9(2-4-10)11(12(15) 16)14-5-7-17-8-6-14/h1-4, 11H,5-8H2,(H,15,16)/t11-/ m1/s1; JPMCHPNNLFZQMS-LLVKDONJSA-N |
OC(=O)C(N1CCOCC1)c1ccc(Cl)cc1; OC(=O)[CH ](N1CCOCC1)c2ccc(Cl)cc2; OC(=O)[C@H](N1C COCC1)c2ccc(Cl)cc2; c1cc(ccc1C(C(=O)O)N2 CCOCC2)Cl; c1cc(ccc1[C@H](C(=O)O)N2CCOCC 2)Cl |
(2R)-(4-chlorophenyl)(morpholin-4-yl)acetic acid |
| 40644 | VIY | 1 | C20 H20 Cl N O4 | InChI=1S/C20H20ClNO4/c21- 14-6-4-5-13(11-14)19(23)2 2-18-12-16(9-10-17(18)20( 24)25)26-15-7-2-1-3-8-15/ h1-8,11,16-18H,9-10,12H2, (H,22,23)(H,24,25)/t16-,1 7-,18+/m1/s1; LPALRIFMURIDPH-KURKYZTESA-N |
OC(=O)[CH]1CC[CH](C[CH]1NC(=O)c2cccc(Cl) c2)Oc3ccccc3; c1ccc(cc1)OC2CCC(C(C2)NC(= O)c3cccc(c3)Cl)C(=O)O; OC(=O)[C@@H]1CC[C @H](C[C@@H]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3 ; Clc1cccc(c1)C(=O)NC1CC(Oc2ccccc2)CCC1C (=O)O; c1ccc(cc1)O[C@@H]2CC[C@H]([C@H](C 2)NC(=O)c3cccc(c3)Cl)C(=O)O |
(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid |
| 40645 | VIZ CHEMBL2312530 ZINC000095596218 |
1 | C18 H16 N2 O6 S2 | InChI=1S/C18H16N2O6S2/c21 -16(19-18-20(24)15(9-27-1 8)8-17(22)23)11-28(25,26) 10-12-5-6-13-3-1-2-4-14(1 3)7-12/h1-7,9,24H,8,10-11 H2,(H,22,23)/b19-18-; QNCNQHCDQMPPGD-HNENSFHCSA-N |
c1ccc2cc(ccc2c1)CS(=O)(=O)CC(=O)N=C3N(C( =CS3)CC(=O)O)O; ON1C(=CSC1=NC(=O)C[S](=O )(=O)Cc2ccc3ccccc3c2)CC(O)=O; c1ccc2cc(c cc2c1)CS(=O)(=O)CC(=O)/N=C\3/N(C(=CS3)CC (=O)O)O |
2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid |
| 40646 | VJ0 ZINC000002528613 |
2 | C9 H12 F N O | InChI=1S/C9H12FNO/c1-6(11 )7-3-4-9(12-2)8(10)5-7/h3 -6H,11H2,1-2H3/t6-/m0/s1; WGUPBBABCUKYCC-LURJTMIESA-N |
CC(c1ccc(c(c1)F)OC)N; COc1ccc(cc1F)[C@H] (C)N; Fc1cc(ccc1OC)C(C)N; C[C@@H](c1ccc( c(c1)F)OC)N; COc1ccc(cc1F)[CH](C)N |
(1S)-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine |
| 40647 | VJ1 | 1 | C34 H68 N O12 P | InChI=1S/C34H68NO12P/c1-3 -5-7-9-11-13-15-17-19-21- 26(37)23-29(39)35-31-33(3 2(41)28(25-36)45-34(31)47 -48(42,43)44)46-30(40)24- 27(38)22-20-18-16-14-12-1 0-8-6-4-2/h26-28,30-34,36 -38,40-41H,3-25H2,1-2H3,( H,35,39)(H2,42,43,44)/t26 -,27-,28-,30-,31-,32-,33- ,34-/m1/s1; RDPULIULDSXGCA-LLJYFDCOSA-N |
CCCCCCCCCCCC(CC(O)OC1C(C(OC(C1O)CO)OP(=O )(O)O)NC(=O)CC(CCCCCCCCCCC)O)O; CCCCCCCC CCC[CH](O)C[CH](O)O[CH]1[CH](O)[CH](CO)O [CH](O[P](O)(O)=O)[CH]1NC(=O)C[CH](O)CCC CCCCCCCC; CCCCCCCCCCC[C@H](C[C@H](O)O[C@ @H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O )(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O; CCC CCCCCCCC[C@@H](O)C[C@H](O)O[C@H]1[C@H](O )[C@@H](CO)O[C@H](O[P](O)(O)=O)[C@@H]1NC (=O)C[C@H](O)CCCCCCCCCCC; C(=O)(CC(CCCCC CCCCCC)O)NC1C(OP(O)(O)=O)OC(C(C1OC(CC(CC CCCCCCCCC)O)O)O)CO |
2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose |
| 40648 | VJ2 CHEMBL5081226 |
1 | C23 H20 Cl N7 O | InChI=1S/C23H20ClN7O/c1-2 3(2,22-27-8-4-9-28-22)30- 18-12-20(32)31(3)19-6-5-1 4(11-15(18)19)29-17-7-10- 26-21(24)16(17)13-25/h4-1 2,30H,1-3H3,(H,26,29); HVBNNNFJPKGPQA-UHFFFAOYSA-N |
CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccn c(Cl)c4C#N)ccc13; CC(C)(c1ncccn1)NC2=CC( =O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C |
2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile; 2-Chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile; 135385909 |
| 40649 | VJ3 | 1 | C18 H18 N2 O3 | InChI=1S/C18H18N2O3/c21-1 7(22)16-11-6-12-20(16)18( 23)19-15-10-5-4-9-14(15)1 3-7-2-1-3-8-13/h1-5,7-10, 16H,6,11-12H2,(H,19,23)(H ,21,22)/t16-/m0/s1; FNKODVVRWXUHMU-INIZCTEOSA-N |
OC(=O)[CH]1CCCN1C(=O)Nc2ccccc2c3ccccc3; OC(=O)C1CCCN1C(=O)Nc1ccccc1c1ccccc1; c1c cc(cc1)c2ccccc2NC(=O)N3CCCC3C(=O)O; c1cc c(cc1)c2ccccc2NC(=O)N3CCC[C@@H]3C(=O)O; OC(=O)[C@H]1CCCN1C(=O)Nc2ccccc2c3ccccc3 |
1-[([1,1'-biphenyl]-2-yl)carbamoyl]-D-proline |
| 40650 | VJ4 | 0 | C22 H44 N O11 P | InChI=1S/C22H44NO11P/c1-3 -5-7-8-9-10-11-15(32-18(2 6)12-6-4-2)13-17(25)23-19 -20(27)21(34-35(29,30)31) 16(14-24)33-22(19)28/h15- 17,19-25,27-28H,3-14H2,1- 2H3,(H2,29,30,31)/t15-,16 -,17+,19-,20-,21-,22-/m1/ s1; IXXWGAPLUMTSOK-GHZJMGJXSA-N |
CCCCCCCC[C@H](C[C@H](O)N[C@H]1[C@H](O)O[ C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O)OC( =O)CCCC; CCCCCCCCC(CC(NC1C(C(C(OC1O)CO)O P(=O)(O)O)O)O)OC(=O)CCCC; CCCCCCCC[C@H]( C[C@@H](N[C@@H]1[C@H]([C@@H]([C@H](O[C@H ]1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC; N(C(CC (OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O )O)C1O)CO)O; CCCCCCCC[CH](C[CH](O)N[CH]1 [CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O )OC(=O)CCCC |
2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose |
| 40651 | VJ5 CHEMBL5084306 |
1 | C22 H18 Cl N7 O | InChI=1S/C22H18ClN7O/c1-1 3(22-26-7-3-8-27-22)28-18 -11-20(31)30(2)19-5-4-14( 10-15(18)19)29-17-6-9-25- 21(23)16(17)12-24/h3-11,1 3,28H,1-2H3,(H,25,29)/t13 -/m1/s1; NZWNGZWURJFQPT-CYBMUJFWSA-N |
C[C@H](c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)N c4ccnc(c4C#N)Cl)C; CC(c1ncccn1)NC2=CC(=O )N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C; C[CH]( NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc1 2)c4ncccn4; C[C@@H](NC1=CC(=O)N(C)c2ccc( Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4 |
2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile; 2-Chloro-4-[[1-methyl-2-oxo-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile; 135385752 |
| 40652 | VJ6 ZINC000098209528 |
1 | C28 H41 N3 O9 | InChI=1S/C28H41N3O9/c1-16 -8-7-9-22(39-27(29)33)25( 40-28(30)34)18(3)10-17(2) 24(37-6)23(36-5)15-38-14- 19-11-20(31-26(16)32)13-2 1(12-19)35-4/h8,10-13,17, 22-25H,7,9,14-15H2,1-6H3, (H2,29,33)(H2,30,34)(H,31 ,32)/b16-8+,18-10+/t17-,2 2-,23-,24+,25-/m0/s1; JUJODNDJFVYZOZ-HJVOAZHASA-N |
CO[C@H]1COCc2cc(NC(=O)\C(=C\CC[C@H](OC(N )=O)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1O C)C)C)cc(OC)c2; CO[CH]1COCc2cc(NC(=O)C(= CCC[CH](OC(N)=O)[CH](OC(N)=O)C(=C[CH](C) [CH]1OC)C)C)cc(OC)c2; O=C2Nc1cc(cc(OC)c1 )COCC(OC)C(OC)C(C=C(C(OC(=O)N)C(OC(=O)N) CCC=C2C)C)C; C[C@H]1/C=C(/[C@@H]([C@H](C C/C=C(/C(=O)Nc2cc(cc(c2)OC)COC[C@@H]([C@ @H]1OC)OC)\C)OC(=O)N)OC(=O)N)\C; CC1C=C( C(C(CCC=C(C(=O)Nc2cc(cc(c2)OC)COCC(C1OC) OC)C)OC(=O)N)OC(=O)N)C |
valerjesomycin; (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate |
| 40653 | VJ7 | 2 | C24 H22 N2 O4 S | InChI=1S/C24H22N2O4S/c1-1 8-17-26(23-10-6-5-9-22(18 )23)16-15-24(27)25-31(28, 29)21-13-11-20(12-14-21)3 0-19-7-3-2-4-8-19/h2-14,1 7H,15-16H2,1H3,(H,25,27); ZPEFTTKCRHGFDO-UHFFFAOYSA-N |
Cc1cn(c2c1cccc2)CCC(=O)NS(=O)(=O)c3ccc(c c3)Oc4ccccc4; Cc1cn(CCC(=O)N[S](=O)(=O)c 2ccc(Oc3ccccc3)cc2)c4ccccc14 |
3-(3-methylindol-1-yl)-~{N}-(4-phenoxyphenyl)sulfonyl-propanamide |
| 40654 | VJ8 | 1 | C16 H25 N7 O13 P2 | InChI=1S/C16H25N7O13P2/c1 -2-8(24)18-3-4-19-16(27)3 5-11-7(5-33-38(31,32)36-3 7(28,29)30)34-14(10(11)25 )23-6-20-9-12(23)21-15(17 )22-13(9)26/h6-7,10-11,14 ,25H,2-5H2,1H3,(H,18,24)( H,19,27)(H,31,32)(H2,28,2 9,30)(H3,17,21,22,26)/t7- ,10-,11-,14-/m1/s1; ZYFFWDLDVKYDIX-FRJWGUMJSA-N |
CCC(=O)NCCNC(=O)OC1C(OC(C1O)n2cnc3c2N=C( NC3=O)N)COP(=O)(O)OP(=O)(O)O; CCC(=O)NCC NC(=O)O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(= O)O[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N; CC C(=O)NCCNC(=O)O[C@@H]1[C@H](O[C@H]([C@@H ]1O)n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O) (O)O; CCC(=O)NCCNC(=O)O[C@H]1[C@@H](O)[C @@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2 cnc3C(=O)NC(=Nc23)N |
edaGDP; [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] ~{N}-[2-(propanoylamino)ethyl]carbamate |
| 40655 | VJ9 ZINC000002585983 |
1 | C9 H8 F N O4 | InChI=1S/C9H8FNO4/c1-2-15 -9(12)6-3-4-7(10)8(5-6)11 (13)14/h3-5H,2H2,1H3; YONVBKVUSUGBQR-UHFFFAOYSA-N |
CCOC(=O)c1ccc(F)c(c1)[N](=O)=O; CCOC(=O) c1ccc(c(c1)N(=O)=O)F; Fc1ccc(cc1N(=O)=O) C(=O)OCC |
ethyl 4-fluoro-3-nitrobenzoate |
| 40656 | VJA | 1 | C26 H40 N4 O6 | InChI=1S/C26H40N4O6/c1-16 (2)12-21(24(33)28-20(14-3 1)13-19-10-11-27-23(19)32 )29-25(34)22(17(3)4)30-26 (35)36-15-18-8-6-5-7-9-18 /h5-9,16-17,19-22,31H,10- 15H2,1-4H3,(H,27,32)(H,28 ,33)(H,29,34)(H,30,35)/t1 9-,20+,21-,22-/m0/s1; GLZAWCKOCLSXEU-LRSLUSHPSA-N |
CC(C)C[C@@H](C(=O)N[C@H](C[C@@H]1CCNC1=O )CO)NC(=O)[C@H](C(C)C)NC(=O)OCc2ccccc2; CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C (C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)C C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)C)NC (=O)OCc2ccccc2; CC(C)C[C@H](NC(=O)[C@@H] (NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CO) C[C@@H]2CCNC2=O; c1ccc(cc1)COC(NC(C(C)C) C(=O)NC(C(NC(CO)CC2C(=O)NCC2)=O)CC(C)C)= O |
N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| 40657 | VJB | 1 | C18 H29 N7 O13 P2 | InChI=1S/C18H29N7O13P2/c1 -2-10(26)20-5-3-4-6-21-18 (29)37-13-9(7-35-40(33,34 )38-39(30,31)32)36-16(12( 13)27)25-8-22-11-14(25)23 -17(19)24-15(11)28/h8-9,1 2-13,16,27H,2-7H2,1H3,(H, 20,26)(H,21,29)(H,33,34)( H2,30,31,32)(H3,19,23,24, 28)/t9-,12-,13-,16-/m1/s1; AUZGVMRTRAGZKN-RVXWVPLUSA-N |
CCC(=O)NCCCCNC(=O)OC1C(OC(C1O)n2cnc3c2NC (=NC3=O)N)COP(=O)(O)OP(=O)(O)O; CCC(=O)N CCCCNC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H] 1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C (N)Nc23; CCC(=O)NCCCCNC(=O)O[C@@H]1[C@H] (O[C@H]([C@@H]1O)n2cnc3c2NC(=NC3=O)N)COP (=O)(O)OP(=O)(O)O; CCC(=O)NCCCCNC(=O)O[C H]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O) (O)=O)n2cnc3C(=O)N=C(N)Nc23 |
bdaGDP; [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] ~{N}-[4-(propanoylamino)butyl]carbamate |
| 40658 | VJE CHEMBL4879335 |
6 | C20 H17 Cl N4 O2 S | InChI=1S/C20H17ClN4O2S/c1 -14-23-24-19(27-14)12-25( 11-16-8-6-15(10-22)7-9-16 )20(26)13-28-18-5-3-2-4-1 7(18)21/h2-9H,11-13H2,1H3; ZOCHVZHQWHVDHH-UHFFFAOYSA-N |
Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccc cc3Cl; Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3 ccccc3Cl)nn1 |
2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide |
| 40659 | VJF | 1 | C14 H15 N3 O6 S2 | InChI=1S/C14H15N3O6S2/c18 -12(16-14-17(21)10(9-24-1 4)8-13(19)20)6-7-15-25(22 ,23)11-4-2-1-3-5-11/h1-5, 9,15,21H,6-8H2,(H,19,20)/ b16-14-; MHACTLSRQSKDHU-PEZBUJJGSA-N |
ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2) CC(O)=O; c1ccc(cc1)S(=O)(=O)NCCC(=O)N=C2 N(C(=CS2)CC(=O)O)O; c1ccc(cc1)S(=O)(=O)N CCC(=O)/N=C\2/N(C(=CS2)CC(=O)O)O |
2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid |
| 40660 | VJG | 8 | C15 H16 N4 O3 | InChI=1S/C15H16N4O3/c20-1 3(21)8-11-2-1-3-12(11)14( 22)9-4-6-10(7-5-9)15-16-1 8-19-17-15/h4-7,11-12H,1- 3,8H2,(H,20,21)(H,16,17,1 8,19)/t11-,12+/m0/s1; IOEUDWHXQXYIDQ-NWDGAFQWSA-N |
c1(ccc(cc1)c2nnnn2)C(C3CCCC3CC(O)=O)=O; OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH ]nnn3; c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3C CC[C@H]3CC(=O)O; c1cc(ccc1c2[nH]nnn2)C(= O)C3CCCC3CC(=O)O; OC(=O)C[C@@H]1CCC[C@H] 1C(=O)c2ccc(cc2)c3[nH]nnn3 |
{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid |
| 40661 | VJH CHEMBL5092920 |
1 | C29 H31 F N10 O | InChI=1S/C29H31FN10O/c1-1 9-13-27(38-37-19)35-26-16 -25(21-17-31-40(18-21)12- 11-39(2)3)34-29(36-26)33- 23-9-7-20(8-10-23)14-28(4 1)32-24-6-4-5-22(30)15-24 /h4-10,13,15-18H,11-12,14 H2,1-3H3,(H,32,41)(H3,33, 34,35,36,37,38); PVCJCKVFTUXUMC-UHFFFAOYSA-N |
Cc1cc([nH]n1)Nc2cc(nc(n2)Nc3ccc(cc3)CC(= O)Nc4cccc(c4)F)c5cnn(c5)CCN(C)C; CN(C)CC n1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(C C(=O)Nc5cccc(F)c5)cc4)n2 |
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide |
| 40662 | VJI ZINC000035676929 |
3 | C10 H14 N2 O2 | InChI=1S/C10H14N2O2/c11-6 -8(12)7-1-2-9-10(5-7)14-4 -3-13-9/h1-2,5,8H,3-4,6,1 1-12H2/t8-/m0/s1; OEFHGMCGKZAGBL-QMMMGPOBSA-N |
c1cc2c(cc1C(CN)N)OCCO2; NC[C@H](N)c1ccc2 OCCOc2c1; NC[CH](N)c1ccc2OCCOc2c1; NCC(N )c1ccc2OCCOc2c1; c1cc2c(cc1[C@H](CN)N)OC CO2 |
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine |
| 40663 | VJJ CHEMBL663 ZINC000000284966 |
2 | C13 H10 O3 | InChI=1S/C13H10O3/c14-13( 15)10-5-4-8-12(9-10)16-11 -6-2-1-3-7-11/h1-9H,(H,14 ,15); NXTDJHZGHOFSQG-UHFFFAOYSA-N |
OC(=O)c1cccc(Oc2ccccc2)c1; O=C(O)c2cc(Oc 1ccccc1)ccc2; c1ccc(cc1)Oc2cccc(c2)C(=O) O |
3-phenoxybenzoic acid |
| 40664 | VJK CHEMBL3039513 DB12566 ZINC000096941867 |
1 | C18 H19 F3 N6 O | InChI=1S/C18H19F3N6O/c1-3 -17(2,16(28)25-10-18(19,2 0)21)27-13-6-8-23-15(26-1 3)12-9-24-14-11(12)5-4-7- 22-14/h4-9H,3,10H2,1-2H3, (H,22,24)(H,25,28)(H,23,2 6,27)/t17-/m1/s1; ASUGUQWIHMTFJL-QGZVFWFLSA-N |
CC[C](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(= O)NCC(F)(F)F; CCC(C)(C(=O)NCC(F)(F)F)Nc1 ccnc(n1)c2c[nH]c3c2cccn3; CC[C@](C)(C(=O )NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3; C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F )(F)F)=O)C; CC[C@@](C)(Nc1ccnc(n1)c2c[nH ]c3ncccc23)C(=O)NCC(F)(F)F |
(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide; Decernotinib; Adelatinib; VX-509 |
| 40665 | VJL | 13 | C29 H37 Co N7 O6 S | InChI=1S/C29H41N7O6S.Co/c 1-27(2)22(38)35-28(3,4)24 (40)31-16-11-10-15(13-17( 16)32-25(41)29(5,6)36-23( 27)39)21(37)30-12-8-7-9-1 9-20-18(14-43-19)33-26(42 )34-20;/h10-11,13,18-20H, 7-9,12,14H2,1-6H3,(H7,30, 31,32,33,34,35,36,37,38,3 9,40,41,42);/q;+4/p-4/t18 -,19-,20-;/m0./s1; TULPYLAKDFRJPS-HBSNOMOYSA-J |
CC1(C(=O)N2C(C(=O)N3[Co]24N(c5c3ccc(c5)C (=O)NCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1= O)(C)C)(C)C)C; CC1(C)N2C(=O)C(C)(C)C(=O) N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co]234) C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67; CC1 (C(=O)N2C(C(=O)N3[Co]24N(c5c3ccc(c5)C(=O )NCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C( =O)C(N4C1=O)(C)C)(C)C)C; CC1(C)N2C(=O)C( C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1= O)[Co@]234)C(=O)NCCCC[C@@H]6SC[C@@H]7NC( =O)N[C@H]67 |
Co-linked Tetra-amido macrocyclic ligand |
| 40666 | VJM | 2 | C20 H26 N6 O2 S | InChI=1S/C20H26N6O2S/c1-1 3-12-28-10-9-26(13)17-11- 16(20(5-6-20)29(2,21)27)2 4-19(25-17)15-4-8-23-18-1 4(15)3-7-22-18/h3-4,7-8,1 1,13,27H,5-6,9-10,12,21H2 ,1-2H3,(H,22,23)/t13-/m1/ s1; UUSXGRTVICHEJW-CYBMUJFWSA-N |
CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5( CC5)S(C)(N)O; C[C@@H]1COCCN1c2cc(nc(n2)c 3ccnc4c3cc[nH]4)C5(CC5)[S@](C)(N)O; CC1C OCCN1c5cc(C2(S(C)(N)O)CC2)nc(c3ccnc4c3cc n4)n5; C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH ]ccc34)C5(CC5)[S](C)(N)O; C[C@@H]1COCCN1 c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S@]( C)(N)O |
4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine |
| 40667 | VJN CHEMBL5083566 |
5 | C14 H13 N O2 S | InChI=1S/C14H13NO2S/c1-8( 2)17-9-3-4-10-12(7-9)11-5 -6-18-14(11)15-13(10)16/h 3-8H,1-2H3,(H,15,16); RRNITWOICYYQGQ-UHFFFAOYSA-N |
CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1; CC(C)Oc1c cc2c(c1)-c3ccsc3NC2=O |
8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one |
| 40668 | VJO ZINC000003947380 |
1 | C9 H11 N O4 S | InChI=1S/C9H11NO4S/c1-15( 11,12)10-7-2-3-8-9(6-7)14 -5-4-13-8/h2-3,6,10H,4-5H 2,1H3; AUBOIJRZDYWMPQ-UHFFFAOYSA-N |
CS(=O)(=O)Nc1ccc2OCCOc2c1; CS(=O)(=O)Nc1 ccc2c(c1)OCCO2; C[S](=O)(=O)Nc1ccc2OCCOc 2c1 |
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide |
| 40669 | VJP CHEMBL3414694 ZINC000221483241 |
2 | C11 H14 N2 O3 S | InChI=1S/C11H14N2O3S/c12- 9-4-6-10(7-5-9)17(15,16)1 3-8-2-1-3-11(13)14/h4-7H, 1-3,8,12H2; OWUDZSOVUCVZKR-UHFFFAOYSA-N |
c1cc(ccc1N)S(=O)(=O)N2CCCCC2=O; O=C2N(S( =O)(=O)c1ccc(N)cc1)CCCC2; Nc1ccc(cc1)[S] (=O)(=O)N2CCCCC2=O |
1-[(4-aminophenyl)sulfonyl]piperidin-2-one |
| 40670 | VJQ | 1 | C17 H16 N2 O4 | InChI=1S/C17H16N2O4/c1-19 -14(15(23-22)11-7-3-2-4-8 -11)16(20)18-13-10-6-5-9- 12(13)17(19)21/h2-10,15,1 8,20,22H,1H3/t15-/m0/s1; UBACWKZQZWEXFD-HNNXBMFYSA-N |
CN1C(=O)c2ccccc2NC(=C1[C@@H](OO)c3ccccc3 )O; CN1C(=O)c2ccccc2NC(=C1[C@H](c3ccccc3 )OO)O; CN1C(=O)c2ccccc2NC(=C1C(c3ccccc3) OO)O; CN1C(=O)c2ccccc2NC(=C1[CH](OO)c3cc ccc3)O |
3-[(S)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1H-1,4-benzodiazepin-5-one |
| 40671 | VJS | 8 | C17 H18 O7 | InChI=1S/C17H18O7/c18-13( 19)8-9-4-6-10(7-5-9)15(20 )12-3-1-2-11(12)14(16(21) 22)17(23)24/h4-7,11-12,14 H,1-3,8H2,(H,18,19)(H,21, 22)(H,23,24)/t11-,12-/m1/ s1; HXTDFADOGPNOAK-VXGBXAGGSA-N |
c1cc(ccc1CC(=O)O)C(=O)[C@@H]2CCC[C@H]2C( C(=O)O)C(=O)O; c1cc(ccc1CC(=O)O)C(=O)C2C CCC2C(C(=O)O)C(=O)O; OC(=O)Cc1ccc(cc1)C( =O)[CH]2CCC[CH]2C(C(O)=O)C(O)=O; OC(=O)C c1ccc(cc1)C(=O)[C@@H]2CCC[C@H]2C(C(O)=O) C(O)=O; C(C(C2C(C(c1ccc(cc1)CC(O)=O)=O)C CC2)C(O)=O)(O)=O |
{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid |
| 40672 | VJT | 1 | C18 H25 N O4 | InChI=1S/C18H25NO4/c1-11- 15(20)17(22)16(21)14(23-1 1)9-6-12-4-7-13(8-5-12)18 (2,3)10-19/h4-5,7-8,11,14 -17,20-22H,10,19H2,1-3H3/ t11-,14+,15+,16+,17+/m0/s 1; OLKQUCDVBRXNDQ-WVRYCFJFSA-N |
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C#Cc2 ccc(cc2)C(C)(C)CN)O)O)O; C[C@@H]1O[C@H]( C#Cc2ccc(cc2)C(C)(C)CN)[C@@H](O)[C@H](O) [C@@H]1O; CC1C(C(C(C(O1)C#Cc2ccc(cc2)C(C )(C)CN)O)O)O; C[CH]1O[CH](C#Cc2ccc(cc2)C (C)(C)CN)[CH](O)[CH](O)[CH]1O |
(2-(4-(beta-L-fucopyranosylethynyl)phenyl)-2-methylpropan-1-amine; (2~{R},3~{S},4~{R},5~{S},6~{S})-2-[2-[4-(1-azanyl-2-methyl-propan-2-yl)phenyl]ethynyl]-6-methyl-oxane-3,4,5-triol |
| 40673 | VJV | 3 | C31 H43 N5 O3 | InChI=1S/C31H43N5O3/c1-4- 31(38,39)13-7-5-6-8-26(35 -29(37)24-19-30(24)14-16- 36(3)17-15-30)28-32-20-27 (34-28)23-11-12-25-22(18- 23)10-9-21(2)33-25/h9-12, 18,20,24,26,38-39H,4-8,13 -17,19H2,1-3H3,(H,32,34)( H,35,37)/t24-,26+/m1/s1; TUQSZAQBKOXAIB-RSXGOPAZSA-N |
CCC(CCCCC[C@@H](c1[nH]cc(n1)c2ccc3c(c2)c cc(n3)C)NC(=O)[C@H]4CC45CCN(CC5)C)(O)O; CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C) CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4; CCC(O )(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2 )c3[nH]cc(n3)c4ccc5nc(C)ccc5c4; O=C(C2C1 (CCN(C)CC1)C2)NC(c3nc(cn3)c5cc4ccc(C)nc4 cc5)CCCCCC(CC)(O)O; CCC(CCCCCC(c1[nH]cc( n1)c2ccc3c(c2)ccc(n3)C)NC(=O)C4CC45CCN(C C5)C)(O)O |
(1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide |
| 40674 | VJW | 1 | C17 H20 N2 O6 | InChI=1S/C17H20N2O6/c1-8- 13(20)14(21)15(22)17(24-8 )19-16(23)12-6-5-11(25-12 )9-3-2-4-10(18)7-9/h2-8,1 3-15,17,20-22H,18H2,1H3,( H,19,23)/t8-,13+,14+,15-, 17-/m0/s1; QWRWVIPPQRQFMW-VUBKLASDSA-N |
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)NC(=O )c2ccc(o2)c3cccc(c3)N)O)O)O; C[CH]1O[CH] (NC(=O)c2oc(cc2)c3cccc(N)c3)[CH](O)[CH]( O)[CH]1O; CC1C(C(C(C(O1)NC(=O)c2ccc(o2)c 3cccc(c3)N)O)O)O; C[C@@H]1O[C@H](NC(=O)c 2oc(cc2)c3cccc(N)c3)[C@@H](O)[C@H](O)[C@ @H]1O |
5-(3-aminophenyl)furan-2-carboxamido-(beta-L-fucopyranose); 5-(3-aminophenyl)-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide |
| 40675 | VJX | 3 | C19 H15 Cl N2 O4 | InChI=1S/C19H15ClN2O4/c20 -13-7-5-11(6-8-13)18(24)2 2-16(19(25)26)9-12-10-17( 23)21-15-4-2-1-3-14(12)15 /h1-8,10,16H,9H2,(H,21,23 )(H,22,24)(H,25,26)/t16-/ m0/s1; ALLWOAVDORUJLA-INIZCTEOSA-N |
OC(=O)[CH](CC1=CC(=O)Nc2ccccc12)NC(=O)c3 ccc(Cl)cc3; c1ccc2c(c1)C(=CC(=O)N2)CC(C( =O)O)NC(=O)c3ccc(cc3)Cl; c1ccc2c(c1)C(=C C(=O)N2)C[C@@H](C(=O)O)NC(=O)c3ccc(cc3)C l; Clc1ccc(cc1)C(=O)NC(CC1=CC(=O)Nc2cccc c21)C(=O)O; OC(=O)[C@H](CC1=CC(=O)Nc2ccc cc12)NC(=O)c3ccc(Cl)cc3 |
Rebamipide; N-(4-chlorobenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine |
| 40676 | VJY CHEMBL4586401 ZINC000004218925 |
2 | C9 H11 N O2 S | InChI=1S/C9H11NO2S/c1-6(1 1)9-4-3-8(13-9)5-10-7(2)1 2/h3-4H,5H2,1-2H3,(H,10,1 2); UDCCRNVIUZAEHV-UHFFFAOYSA-N |
CC(=O)NCc1sc(cc1)C(C)=O; CC(=O)c1ccc(s1) CNC(=O)C; O=C(C)NCc1ccc(s1)C(C)=O |
N-[(5-acetylthiophen-2-yl)methyl]acetamide |
| 40677 | VJZ CHEMBL4873217 |
1 | C23 H23 N7 O | InChI=1S/C23H23N7O/c1-15- 11-18(20-12-25-29(4)16(20 )2)6-7-19(15)22-26-27-23( 31-22)28(3)13-17-5-8-21-2 4-9-10-30(21)14-17/h5-12, 14H,13H2,1-4H3; SERBYZUNBVTZJZ-UHFFFAOYSA-N |
Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5 cnn(c5C)C; CN(Cc1ccc2nccn2c1)c3oc(nn3)c4 ccc(cc4C)c5cnn(C)c5C |
5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine |
| 40678 | VK0 | 0 | C26 H23 N2 O S | InChI=1S/C26H23N2OS/c1-27 -15-14-20(17-26-28(2)24-6 -4-5-7-25(24)30-26)22-16- 19(10-13-23(22)27)18-8-11 -21(29-3)12-9-18/h4-17H,1 -3H3/q+1; STDKZFOWAXBTNR-UHFFFAOYSA-N |
COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc 5[n+]4C)/c3c2; COc1ccc(cc1)c1ccc2c(c1)C( \C=CN2C)=C\c1sc2ccccc2[n+]1C; C[n+]1c2cc ccc2sc1/C=C/3\C=CN(c4c3cc(cc4)c5ccc(cc5) OC)C; C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cc(c c4)c5ccc(cc5)OC)C; COc1ccc(cc1)c2ccc3N(C )C=CC(=Cc4sc5ccccc5[n+]4C)c3c2 |
2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole |
| 40679 | VK1 | 1 | C13 H21 N5 O2 S2 | InChI=1S/C13H21N5O2S2/c1- 9-8-20-6-5-18(9)11-7-10(1 6-12(17-11)21-2)13(3-4-13 )22(14,15)19/h7,9H,3-6,8H 2,1-2H3,(H3,14,15,19)/t9- /m1/s1; XGFQEZBAAOLAMH-SECBINFHSA-N |
CSc1nc(cc(n1)C2(CC2)[S](N)(=N)=O)N3CCOC[ CH]3C; CSc1nc(cc(n1)C2(CC2)[S@](N)(=N)=O )N3CCOC[C@H]3C; CC1COCCN1c2cc(nc(n2)SC)C 3(CC3)S(=N)(=O)N; C1(N(CCOC1)c3cc(C2(CC2 )S(N)(=N)=O)nc(n3)SC)C; C[C@@H]1COCCN1c2 cc(nc(n2)SC)C3(CC3)S(=N)(=O)N |
1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide |
| 40680 | VK2 CHEMBL4875486 |
1 | C24 H22 N8 O | InChI=1S/C24H22N8O/c1-15- 11-18(22-16(2)29-31(4)20( 22)12-25)6-7-19(15)23-27- 28-24(33-23)30(3)13-17-5- 8-21-26-9-10-32(21)14-17/ h5-11,14H,13H2,1-4H3; LOJVVUQLHLHRMD-UHFFFAOYSA-N |
Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5 c(nn(c5C#N)C)C; CN(Cc1ccc2nccn2c1)c3oc(n n3)c4ccc(cc4C)c5c(C)nn(C)c5C#N |
4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile |
| 40681 | VK3 CHEMBL590 DB00170 ZINC000000001677 |
14 | C11 H8 O2 | InChI=1S/C11H8O2/c1-7-6-1 0(12)8-4-2-3-5-9(8)11(7)1 3/h2-6H,1H3; MJVAVZPDRWSRRC-UHFFFAOYSA-N |
CC1=CC(=O)c2ccccc2C1=O; O=C2c1c(cccc1)C( =O)C(=C2)C |
MENADIONE; VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE |
| 40682 | VK4 | 1 | C30 H36 Cl2 N2 O5 | InChI=1S/C30H36Cl2N2O5/c1 -19-15-24(13-14-34(19)30( 38)21-9-5-6-10-21)39-26-1 8-23(31)17-25(29(26)32)33 -27(35)16-22(11-12-28(36) 37)20-7-3-2-4-8-20/h2-4,7 -8,17-19,21-22,24H,5-6,9- 16H2,1H3,(H,33,35)(H,36,3 7)/t19-,22-,24-/m1/s1; NWXXXIQTJWEGQR-ZFJSRUIDSA-N |
c1(cc(Cl)cc(c1Cl)OC2CC(N(CC2)C(C3CCCC3)= O)C)NC(=O)CC(c4ccccc4)CCC(O)=O; C[CH]1C[ CH](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C [CH](CCC(O)=O)c4ccccc4)c3Cl; C[C@@H]1C[C @@H](CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(= O)C[C@@H](CCC(=O)O)c4ccccc4)Cl; C[C@@H]1 C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC( =O)C[C@@H](CCC(O)=O)c4ccccc4)c3Cl; CC1CC (CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)CC (CCC(=O)O)c4ccccc4)Cl |
(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid |
| 40683 | VK5 CHEMBL4879190 |
1 | C32 H35 N9 O | InChI=1S/C32H35N9O/c1-20- 14-26(29-21(2)37-40(7)22( 29)3)15-34-30(20)31-35-36 -32(42-31)39(6)18-24-10-1 3-28-33-16-27(41(28)19-24 )25-11-8-23(9-12-25)17-38 (4)5/h8-16,19H,17-18H2,1- 7H3; CZIXXCVLEHVEBZ-UHFFFAOYSA-N |
Cc1cc(cnc1c2nnc(o2)N(C)Cc3ccc4ncc(n4c3)c 5ccc(cc5)CN(C)C)c6c(nn(c6C)C)C; CN(C)Cc1 ccc(cc1)c2cnc3ccc(CN(C)c4oc(nn4)c5ncc(cc 5C)c6c(C)nn(C)c6C)cn23 |
~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine |
| 40684 | VK6 | 1 | C16 H17 N3 O6 S2 | InChI=1S/C16H17N3O6S2/c20 -14(21)8-12-10-26-16(19(1 2)23)17-15(22)11-6-7-18(9 -11)27(24,25)13-4-2-1-3-5 -13/h1-5,10-11,23H,6-9H2, (H,20,21)/b17-16-/t11-/m1 /s1; SIHOQGBZZIZREU-RRGFCBMYSA-N |
ON1C(=CSC1=NC(=O)[C@@H]2CCN(C2)[S](=O)(= O)c3ccccc3)CC(O)=O; c1ccc(cc1)S(=O)(=O)N 2CC[C@H](C2)C(=O)/N=C\3/N(C(=CS3)CC(=O)O )O; c1ccc(cc1)S(=O)(=O)N2CCC(C2)C(=O)N=C 3N(C(=CS3)CC(=O)O)O; ON1C(=CSC1=NC(=O)[C H]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O |
2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid |
| 40685 | VK7 CHEMBL4752644 |
1 | C30 H26 F8 N2 O5 S | InChI=1S/C30H26F8N2O5S/c3 1-20-6-8-21(9-7-20)46(44, 45)27-11-12-40(25(41)16-1 -3-17(4-2-16)26(42)43)24( 27)10-5-18-13-23(19(15-39 )14-22(18)27)28(32,29(33, 34)35)30(36,37)38/h6-9,13 -14,16-17,24H,1-5,10-12H2 ,(H,42,43)/t16-,17-,24-,2 7-/m1/s1; SHXNYZOAPQIDHP-MUFCAHJZSA-N |
OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH] 2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F) F)[S](=O)(=O)c5ccc(F)cc5; OC(=O)[C@@H]1C C[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc( c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O )(=O)c5ccc(F)cc5; c1cc(ccc1F)S(=O)(=O)C2 3CCN(C2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F) F)F)C#N)C(=O)C5CCC(CC5)C(=O)O; c2(c(C(C( F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3cc c(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O )C#N; c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@ @H]2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F )C#N)C(=O)C5CCC(CC5)C(=O)O |
trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid |
| 40686 | VK8 | 5 | C25 H20 N4 O3 | InChI=1S/C25H20N4O3/c30-2 0-10-6-18(7-11-20)15-29-2 5(32)28-16-23(19-8-12-21( 31)13-9-19)26-22(24(28)27 -29)14-17-4-2-1-3-5-17/h1 -13,16,30-31H,14-15H2; FAFQJYQLYIUGAT-UHFFFAOYSA-N |
Oc1ccc(CN2N=C3N(C=C(N=C3Cc4ccccc4)c5ccc( O)cc5)C2=O)cc1; c1ccc(cc1)CC2=NC(=CN3C2= NN(C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O |
6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one |
| 40687 | VK9 | 1 | C18 H27 N7 O2 S2 | InChI=1S/C18H27N7O2S2/c19 -17-16-18(23-11-22-17)25( 12-24-16)10-15(27)21-8-3- 7-20-14(26)5-2-1-4-13-6-9 -28-29-13/h11-13H,1-10H2, (H,20,26)(H,21,27)(H2,19, 22,23)/t13-/m1/s1; AIPYQGISPXYWAZ-CYBMUJFWSA-N |
Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[C@@H]3CCS S3)cnc12; c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC (=O)CCCCC3CCSS3)N; Nc1ncnc2n(CC(=O)NCCCN C(=O)CCCC[CH]3CCSS3)cnc12; c1nc(c2c(n1)n (cn2)CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)N |
~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide |
| 40688 | VKA | 2 | C64 H84 F3 N11 O7 S | InChI=1S/C64H84F3N11O7S/c 1-43-58(86-42-71-43)46-20 -18-44(19-21-46)38-70-61( 84)54-36-49(79)41-78(54)6 2(85)59(63(2,3)4)73-56(81 )17-12-10-8-6-7-9-11-16-5 5(80)68-24-25-75-28-30-76 (31-29-75)40-45-14-13-15- 47(34-45)48-22-23-53(77-3 2-26-74(5)27-33-77)52(35- 48)72-60(83)50-39-69-57(8 2)37-51(50)64(65,66)67/h1 3-15,18-23,34-35,39,42,49 ,54,59,79H,6-12,16-17,24- 33,36-38,40-41H2,1-5H3,(H ,68,80)(H,70,84)(H,72,83) (H,73,81)/t49-,54+,59-/m1 /s1; OFTPQBXGPMFYDS-QWQPEEPRSA-N |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H] (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCC (=O)NCCN4CCN(CC4)Cc5cccc(c5)c6ccc(c(c6)N C(=O)C7=C(CC(=O)N=C7)C(F)(F)F)N8CCN(CC8) C)O; CN1CCN(CC1)c2ccc(cc2NC(=O)C3=C(CC(= O)N=C3)C(F)(F)F)c4cccc(CN5CCN(CCNC(=O)CC CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H ]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)CC5 )c4; c1(c(ncs1)C)c2ccc(cc2)CNC(=O)C8N(C( =O)C(C(C)(C)C)NC(CCCCCCCCCC(NCCN7CCN(Cc6 cc(c5cc(NC(C=3C=NC(=O)CC=3C(F)(F)F)=O)c( N4CCN(CC4)C)cc5)ccc6)CC7)=O)=O)CC(C8)O; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O) C(C(C)(C)C)NC(=O)CCCCCCCCCC(=O)NCCN4CCN( CC4)Cc5cccc(c5)c6ccc(c(c6)NC(=O)C7=C(CC( =O)N=C7)C(F)(F)F)N8CCN(CC8)C)O; CN1CCN(C C1)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F )F)c4cccc(CN5CCN(CCNC(=O)CCCCCCCCCC(=O)N [CH](C(=O)N6C[CH](O)C[CH]6C(=O)NCc7ccc(c c7)c8scnc8C)C(C)(C)C)CC5)c4 |
3-methyl-N-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide; Protac MS33 |
| 40689 | VKB ZINC000003649955 |
1 | C17 H15 N3 O | InChI=1S/C17H15N3O/c18-17 -15(10-12-4-2-1-3-5-12)20 -16(11-19-17)13-6-8-14(21 )9-7-13/h1-9,11,21H,10H2, (H2,18,19); BWNPYAKFDUFNND-UHFFFAOYSA-N |
Nc1ncc(nc1Cc2ccccc2)c3ccc(O)cc3; c1ccc(c c1)Cc2c(ncc(n2)c3ccc(cc3)O)N |
4-[5-azanyl-6-(phenylmethyl)pyrazin-2-yl]phenol |
| 40690 | VKC | 1 | C4 H8 O4 | InChI=1S/C4H8O4/c5-1-2-8- 3-4(6)7/h5H,1-3H2,(H,6,7) /p-1; VDNMIIDPBBCMTM-UHFFFAOYSA-M |
[O-]C(=O)COCCO; OCCOCC(O)=O; C(COCC(=O)O )O |
(2-hydroxyethoxy)acetic acid |
| 40691 | VKD ZINC000060325171 |
1 | C21 H21 F3 I N3 O2 | InChI=1S/C21H21F3IN3O2/c2 2-14-6-5-13(19(18(14)24)2 7-16-7-4-12(25)9-15(16)23 )20(29)28-10-21(30,11-28) 17-3-1-2-8-26-17/h4-7,9,1 7,26-27,30H,1-3,8,10-11H2 /t17-/m1/s1; BSMCAPRUBJMWDF-QGZVFWFLSA-N |
OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc 3F)[C@H]4CCCCN4; c1cc(c(cc1I)F)Nc2c(ccc( c2F)F)C(=O)N3CC(C3)([C@H]4CCCCN4)O; OC1( CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[ CH]4CCCCN4; C1CCCNC1C4(CN(C(c2c(c(c(cc2) F)F)Nc3ccc(I)cc3F)=O)C4)O; c1cc(c(cc1I)F )Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O |
Cobimetinib; {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl}methanone |
| 40692 | VKE CHEMBL4539856 ZINC000032123984 |
2 | C11 H9 O7 P | InChI=1S/C11H9O7P/c12-11- 1-6(4-19(13,14)15)7-2-9-1 0(17-5-16-9)3-8(7)18-11/h 1-3H,4-5H2,(H2,13,14,15); RMWCNOJRLBGOBW-UHFFFAOYSA-N |
c1c2c(cc3c1OCO3)OC(=O)C=C2CP(=O)(O)O; C( P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3; O[ P](O)(=O)CC1=CC(=O)Oc2cc3OCOc3cc12 |
[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid |
| 40693 | VKF ZINC000008698360 |
1 | C8 H6 F2 O2 | InChI=1S/C8H6F2O2/c9-7(10 )5-1-3-6(4-2-5)8(11)12/h1 -4,7H,(H,11,12); AVYXJQFZBUXNHB-UHFFFAOYSA-N |
c1cc(ccc1C(F)F)C(=O)O; FC(F)c1ccc(cc1)C( =O)O; OC(=O)c1ccc(cc1)C(F)F |
4-(difluoromethyl)benzoic acid |
| 40694 | VKG | 2 | C25 H24 F I N6 O5 S | InChI=1S/C25H24FIN6O5S/c1 -13-21-20(22(31(3)23(13)3 4)29-19-10-7-14(27)11-18( 19)26)24(35)33(16-8-9-16) 25(36)32(21)17-6-4-5-15(1 2-17)30-39(37,38)28-2/h4- 7,10-12,16,28-30H,8-9H2,1 -3H3; DNNMBAWCLGMMRJ-UHFFFAOYSA-N |
CNS(Nc1cccc(c1)N5C(N(C2CC2)C(C=3C5=C(C(= O)N(C=3Nc4ccc(I)cc4F)C)C)=O)=O)(=O)=O; C C1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N( C(=O)N2c4cccc(c4)NS(=O)(=O)NC)C5CC5; CN[ S](=O)(=O)Nc1cccc(c1)N2C(=O)N(C3CC3)C(=O )C4=C(Nc5ccc(I)cc5F)N(C)C(=O)C(=C24)C |
N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)-N'-methylsulfuric diamide |
| 40695 | VKH | 7 | C7 H16 N O4 | InChI=1S/C7H15NO4/c8-4-1- 5(10)7(12)6(11)3(4)2-9/h3 -7,9-12H,1-2,8H2/p+1/t3-, 4-,5+,6+,7+/m0/s1; FGLYJEXIORSHSO-PAMBMQIZSA-O |
C1C(C(C(C(C1O)O)O)CO)[NH3+]; [NH3+][C@H] 1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO; C1 [C@@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O) CO)[NH3+]; [NH3+][CH]1C[CH](O)[CH](O)[CH ](O)[CH]1CO |
(1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol |
| 40696 | VKI | 0 | C45 H55 N6 O7 S2 | InChI=1S/C45H54N6O7S2/c1- 50-20-17-33(35-27-32(13-1 6-37(35)50)31-11-14-34(55 -2)15-12-31)28-43-51(38-7 -3-4-8-39(38)60-43)29-42( 53)47-19-22-57-24-26-58-2 5-23-56-21-18-46-41(52)10 -6-5-9-40-44-36(30-59-40) 48-45(54)49-44/h3-4,7-8,1 1-17,20,27-28,36,40,44H,5 -6,9-10,18-19,21-26,29-30 H2,1-2H3,(H3-,46,47,48,49 ,52,53,54)/p+1; WHIFPTXUSZXQNM-UHFFFAOYSA-O |
COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc 5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCCC6SCC7 NC(=O)NC67)\c3c2; COc1ccc(cc1)c2ccc3N(C) C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOC CNC(=O)CCCCC6SCC7NC(=O)NC67)c3c2; CN1C=C C(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCC NC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6) c7ccc(cc7)OC; CN1C=C/C(=C\c2[n+](c3ccccc 3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC4C5C(CS 4)NC(=O)N5)/c6c1ccc(c6)c7ccc(cc7)OC; O=C 1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c 4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc43)c3ccc( OC)cc3)SCC2N1 |
3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium |
| 40697 | VKJ ZINC000263620554 |
0 | C30 H28 N5 O10 P | InChI=1S/C30H28N5O10P/c36 -17-9-19(45-18(17)10-44-4 6(41,42)43)35-11-31-24-28 (35)33-30(34-29(24)40)32- 23-22-15-7-6-13-3-1-2-12- 4-5-14(21(15)20(12)13)8-1 6(22)25(37)27(39)26(23)38 /h1-8,11,17-19,23,25-27,3 6-39H,9-10H2,(H2,41,42,43 )(H2,32,33,34,40)/t17-,18 +,19+,23-,25+,26+,27-/m0/ s1; IKLPJCZKMODXAH-KCAXFQNZSA-N |
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(C4O)O )O)NC6=Nc7c(ncn7C8CC(C(O8)COP(=O)(O)O)O) C(=O)N6; c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C @@H]([C@H]([C@H]([C@@H]4O)O)O)NC6=Nc7c(n cn7[C@H]8C[C@@H]([C@H](O8)COP(=O)(O)O)O) C(=O)N6; O[C@H]1C[C@@H](O[C@@H]1CO[P](O) (O)=O)n2cnc3C(=O)NC(=Nc23)N[C@@H]4[C@@H] (O)[C@@H](O)[C@H](O)c5cc6ccc7cccc8ccc(c4 5)c6c78; O=P(O)(O)OCC8OC(n7cnc6c7N=C(NC3 c2c5c1c4c(ccc1cc2C(O)C(O)C3O)cccc4cc5)NC 6=O)CC8O; O[CH]1C[CH](O[CH]1CO[P](O)(O)= O)n2cnc3C(=O)NC(=Nc23)N[CH]4[CH](O)[CH]( O)[CH](O)c5cc6ccc7cccc8ccc(c45)c6c78 |
2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate) |
| 40698 | VKK CHEMBL464612 ZINC000013507867 |
1 | C15 H18 O8 | InChI=1S/C15H18O8/c16-7-1 0-12(19)13(20)14(21)15(22 -10)23-11(18)6-3-8-1-4-9( 17)5-2-8/h1-6,10,12-17,19 -21H,7H2/b6-3+/t10-,12-,1 3+,14-,15+/m1/s1; DSNCQKUYZOSARM-QVLXMGEUSA-N |
OC[CH]1O[CH](OC(=O)C=Cc2ccc(O)cc2)[CH](O )[CH](O)[CH]1O; OC[C@H]1O[C@@H](OC(=O)\C =C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ; c1cc(ccc1C=CC(=O)OC2C(C(C(C(O2)CO)O)O) O)O; c1cc(ccc1/C=C/C(=O)O[C@H]2[C@@H]([C @H]([C@@H]([C@H](O2)CO)O)O)O)O |
p-coumaroyl glucose; [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate |
| 40699 | VKL | 1 | C12 H12 F2 N4 | InChI=1S/C12H11F2N4/c1-17 -12-15-4-5-18(12)7-11(16- 17)8-2-3-9(13)10(14)6-8/h 2-3,6-7H,4-5H2,1H3/q+1/p+ 1; LPONEBABNALWCF-UHFFFAOYSA-O |
C[n+]1c2[n+](cc(n1)c3ccc(c(c3)F)F)CCN2; C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3 |
3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene |
| 40700 | VKM CHEMBL5076509 |
4 | C19 H17 F N6 O3 | InChI=1S/C19H17FN6O3/c1-2 5-9-21-18-16(25)19(27)26( 10-22-18)7-15-23-17(24-29 -15)12-6-14(28-8-12)11-2- 4-13(20)5-3-11/h2-5,9-10, 12,14H,6-8H2,1H3/t12-,14+ /m0/s1; KVSPYEYQFMGJNK-GXTWGEPZSA-N |
Cn1cnc2N=CN(Cc3onc(n3)[C@@H]4CO[C@H](C4) c5ccc(F)cc5)C(=O)c12; Cn1cnc2c1C(=O)N(C= N2)Cc3nc(no3)[C@H]4C[C@@H](OC4)c5ccc(cc5 )F; Cn5c4C(N(Cc3nc(C2CC(c1ccc(cc1)F)OC2) no3)C=Nc4nc5)=O; Cn1cnc2c1C(=O)N(C=N2)Cc 3nc(no3)C4CC(OC4)c5ccc(cc5)F; Cn1cnc2N=C N(Cc3onc(n3)[CH]4CO[CH](C4)c5ccc(F)cc5)C (=O)c12 |
1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one |
| 40701 | VKN | 6 | C7 H14 O6 | InChI=1S/C7H14O6/c8-1-2-3 (9)5(11)7(13)6(12)4(2)10/ h2-13H,1H2/t2-,3-,4-,5+,6 +,7+/m1/s1; QFYQIWDMMSKNFF-MAFUWASYSA-N |
C(C1C(C(C(C(C1O)O)O)O)O)O; C(C1[C@H]([C@ @H](C([C@H]([C@@H]1O)O)O)O)O)O; OC[CH]1[ CH](O)[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@ @H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C @@H]1O |
(1R,2S,4S,5R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol |
| 40702 | VKO ZINC000050291265 |
2 | C13 H15 N O3 | InChI=1S/C13H15NO3/c1-9-4 -2-3-5-10(9)8-14-11(15)13 (6-7-13)12(16)17/h2-5H,6- 8H2,1H3,(H,14,15)(H,16,17 ); ZRJDEOZVQDFPRH-UHFFFAOYSA-N |
Cc1ccccc1CNC(=O)C2(CC2)C(=O)O; O=C(O)C1( CC1)C(=O)NCc1ccccc1C; Cc1ccccc1CNC(=O)C2 (CC2)C(O)=O |
1-{[(2-methylphenyl)methyl]carbamoyl}cyclopropane-1-carboxylic acid |
| 40703 | VKP CHEMBL4762625 |
2 | C16 H19 Cl2 N5 S | InChI=1S/C16H19Cl2N5S/c1- 16(20)5-7-23(8-6-16)12-9- 21-15(14(19)22-12)24-11-4 -2-3-10(17)13(11)18/h2-4, 9H,5-8,20H2,1H3,(H2,19,22 ); VPEZYDNNURIHBQ-UHFFFAOYSA-N |
c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(C C3)C; CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c 3Cl)Cl)N; CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl )c3Cl)c(N)n2 |
6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine |
| 40704 | VKQ CHEMBL5197101 |
2 | C23 H27 N5 O2 | InChI=1S/C23H27N5O2/c1-3- 17-13-18-5-4-16(12-21(18) 26-22(17)29)15-27-8-10-28 (11-9-27)19-6-7-20(25-14- 19)23(30)24-2/h4-7,12-14H ,3,8-11,15H2,1-2H3,(H,24, 30)(H,26,29); CEIZJAXIHJZKRG-UHFFFAOYSA-N |
CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC )cc2NC1=O; CCC1=Cc2ccc(cc2NC1=O)CN3CCN(C C3)c4ccc(nc4)C(=O)NC |
5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide |
| 40705 | VKS CHEMBL4650521 |
2 | C18 H24 Cl N7 O S | InChI=1S/C18H24ClN7OS/c1- 10-14(20)18(9-27-10)3-6-2 6(7-4-18)12-8-24-17(16(22 )25-12)28-11-2-5-23-15(21 )13(11)19/h2,5,8,10,14H,3 -4,6-7,9,20H2,1H3,(H2,21, 23)(H2,22,25)/t10-,14+/m0 /s1; UCJZOKGUEJUNIO-IINYFYTJSA-N |
CC1C(C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4C l)N)CO1)N; C[C@@H]1OCC2(CCN(CC2)c3cnc(Sc 4ccnc(N)c4Cl)c(N)n3)[C@@H]1N; C[C@H]1[C@ H](C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl) N)CO1)N; C[CH]1OCC2(CCN(CC2)c3cnc(Sc4ccn c(N)c4Cl)c(N)n3)[CH]1N; c1cc(c(c(N)n1)Cl )Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4 |
(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
| 40706 | VKT CHEMBL5181905 |
2 | C21 H27 N5 O | InChI=1S/C21H27N5O/c1-4-1 7-12-18-6-5-16(11-19(18)2 3-20(17)27)14-25-7-9-26(1 0-8-25)21-22-13-15(2)24(2 1)3/h5-6,11-13H,4,7-10,14 H2,1-3H3,(H,23,27); VOQRBLKAJQZWAI-UHFFFAOYSA-N |
CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ncc(n4 C)C; CCC1=Cc2ccc(CN3CCN(CC3)c4ncc(C)n4C) cc2NC1=O |
7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one |
| 40707 | VKV CHEMBL146346 ZINC000003981490 |
2 | C23 H40 O3 | InChI=1S/C23H40O3/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20-26-23 (21-24)22-25/h6-7,9-10,12 -13,15-16,23-25H,2-5,8,11 ,14,17-22H2,1H3/b7-6-,10- 9-,13-12-,16-15-; CUJUUWXZAQHCNC-DOFZRALJSA-N |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO ; CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCCOC(CO) CO; C(CO)(OCCCC\C=C/C\C=C/C/C=C\C/C=C\CC CCC)CO; CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO |
2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol; 2-Arachidonyl Glycerol Ether |
| 40708 | VKW CHEMBL5193246 |
2 | C20 H25 Cl N6 O | InChI=1S/C20H25ClN6O/c1-1 4-13-22-20(25(14)2)27-11- 9-26(10-12-27)8-4-7-17-23 -18-15(19(28)24-17)5-3-6- 16(18)21/h3,5-6,13H,4,7-1 2H2,1-2H3,(H,23,24,28); HVYNZDGGVRBTFE-UHFFFAOYSA-N |
Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O )N3)CC2; Cc1cnc(n1C)N2CCN(CC2)CCCC3=Nc4c (cccc4Cl)C(=O)N3 |
8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one |
| 40709 | VKX ZINC000019947314 |
2 | C13 H16 N2 O | InChI=1S/C13H16N2O/c16-12 -7-8-13(11-5-2-1-3-6-11)1 4-9-4-10-15(12)13/h1-3,5- 6,14H,4,7-10H2/t13-/m0/s1; VXKUXARBYXJFRT-ZDUSSCGKSA-N |
c1ccc(cc1)C23CCC(=O)N2CCCN3; O=C1CC[C]2( NCCCN12)c3ccccc3; O=C1CC[C@@]2(NCCCN12)c 3ccccc3; O=C1CCC2(NCCCN12)c1ccccc1; c1cc c(cc1)[C@]23CCC(=O)N2CCCN3 |
(5R,8aS)-8a-phenylhexahydropyrrolo[1,2-a]pyrimidin-6(2H)-one |
| 40710 | VKZ | 3 | C24 H30 Cl Ir N4 O3 S | InChI=1S/C14H16N4O3S.C10H 15.ClH.Ir/c15-11-6-8-17-1 3(9-11)14(19)18-7-5-10-1- 3-12(4-2-10)22(16,20)21;1 -6-7(2)9(4)10(5)8(6)3;;/h 1-4,6,8-9H,5,7H2,(H5,15,1 6,17,18,19,20,21);1-5H3;1 H;/q;;;+3/p-2; OZNKLFOMSCDAEE-UHFFFAOYSA-L |
CC1C(C)C(C)C(C)C1C.Nc2cc[n+]3[Ir](Cl)N(C Cc4ccc(cc4)[S](N)(=O)=O)C(=O)c3c2; CC12C 3([Ir]1456(C2(C4(C53C)C)C)([n+]7ccc(cc7C (=O)N6CCc8ccc(cc8)S(=O)(=O)N)N)Cl)C |
4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide |
| 40711 | VL0 | 2 | C20 H17 N O5 S | InChI=1S/C20H17NO5S/c22-1 9-11-10-17(13-18(19)20(23 )24)27(25,26)21-16-8-6-15 (7-9-16)12-14-4-2-1-3-5-1 4/h1-11,13,21-22H,12H2,(H ,23,24); RLHVRGDXIJZLQC-UHFFFAOYSA-N |
OC(=O)c1cc(ccc1O)[S](=O)(=O)Nc2ccc(Cc3cc ccc3)cc2; c1ccc(cc1)Cc2ccc(cc2)NS(=O)(=O )c3ccc(c(c3)C(=O)O)O |
2-oxidanyl-5-[[4-(phenylmethyl)phenyl]sulfamoyl]benzoic acid |
| 40712 | VL1 CHEMBL592445 DB11896 ZINC000049757175 |
1 | C32 H41 N9 O4 | InChI=1S/C32H41N9O4/c1-38 (2)27-11-13-39(14-12-27)2 9(42)24-5-9-26(10-6-24)34 -32(43)33-25-7-3-23(4-8-2 5)28-35-30(40-15-19-44-20 -16-40)37-31(36-28)41-17- 21-45-22-18-41/h3-10,27H, 11-22H2,1-2H3,(H2,33,34,4 3); DWZAEMINVBZMHQ-UHFFFAOYSA-N |
CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3c cc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6; CN( C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3) c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2; C(N1CC C(N(C)C)CC1)(c6ccc(NC(Nc2ccc(cc2)c4nc(N3 CCOCC3)nc(n4)N5CCOCC5)=O)cc6)=O |
Gedatolisib; N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea |
| 40713 | VL2 | 1 | C24 H28 Cl Ir N4 O5 S | InChI=1S/C14H14N4O5S.C10H 15.ClH.Ir/c15-24(22,23)12 -3-1-10(2-4-12)5-7-17-14( 19)13-9-11(18(20)21)6-8-1 6-13;1-6-7(2)9(4)10(5)8(6 )3;;/h1-4,6,8-9H,5,7H2,(H 3,15,17,19,22,23);1-5H3;1 H;/q;;;+3/p-2; WUOZRCRVUWNRSO-UHFFFAOYSA-L |
CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN 3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2; CC12C3([Ir]1456(C2(C4(C53C)C)C)([n+]7cc c(cc7C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)N(=O) =O)Cl)C |
4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide |
| 40714 | VL4 ZINC000095921395 |
4 | C27 H32 N2 O7 | InChI=1S/C27H32N2O7/c1-29 (14-18-7-2-3-8-21(18)26(3 2)28-13-17-5-4-6-17)15-19 -9-11-22-25(24(19)27(33)3 4)35-16-20(36-22)10-12-23 (30)31/h2-3,7-9,11,17,20H ,4-6,10,12-16H2,1H3,(H,28 ,32)(H,30,31)(H,33,34)/t2 0-/m0/s1; LOEPUEZHCDNOEG-FQEVSTJZSA-N |
CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(= O)O)OCC(O4)CCC(=O)O; O=C(NCC1CCC1)c2cccc c2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O; CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(= O)O)OC[C@@H](O4)CCC(=O)O; CN(Cc1ccccc1C( =O)NCC2CCC2)Cc3ccc4O[CH](CCC(O)=O)COc4c3 C(O)=O; CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc 4O[C@@H](CCC(O)=O)COc4c3C(O)=O |
(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| 40715 | VL5 | 4 | C25 H34 N8 O10 S2 | InChI=1S/C25H34N8O10S2/c1 -25(2,33-43-45(38,39)40)1 9(11-34)31-22(35)20(17-13 -44-24(27)30-17)32-42-18( 23(36)37)12-41-16-7-5-14( 6-8-16)21(26)29-15-4-3-9- 28-10-15/h5-8,11,13,15,18 -19,28,33H,3-4,9-10,12H2, 1-2H3,(H2,26,29)(H2,27,30 )(H,31,35)(H,36,37)(H,38, 39,40)/b32-20-/t15-,18+,1 9-/m1/s1; NFNVPYWCKFTXAX-OOLKDPNPSA-N |
CC(C)(C(C=O)NC(=O)C(=NOC(COc1ccc(cc1)C(= N)NC2CCCNC2)C(=O)O)c3csc(n3)N)NOS(=O)(=O )O; CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=N O[CH](COc1ccc(cc1)C(=N)N[CH]2CCCNC2)C(O) =O)c3csc(N)n3)C=O; CC(C)(NO[S](O)(=O)=O) [C@H](NC(=O)C(=N\O[C@@H](COc1ccc(cc1)C(= N)N[C@@H]2CCCNC2)C(O)=O)/c3csc(N)n3)C=O; [H]/N=C(/c1ccc(cc1)OC[C@@H](C(=O)O)O/N= C(/c2csc(n2)N)\C(=O)N[C@H](C=O)C(C)(C)NO S(=O)(=O)O)\N[C@@H]3CCCNC3 |
(2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid; AIC499 (bound) |
| 40716 | VL6 | 4 | C30 H40 N4 O7 S | InChI=1S/C30H40N4O7S/c1-1 8(2)27(25-15-26(33-41-25) 40-13-12-39-11-10-38-5)30 (37)34-16-23(35)14-24(34) 29(36)32-19(3)21-6-8-22(9 -7-21)28-20(4)31-17-42-28 /h6-9,15,17-19,23-24,27,3 5H,10-14,16H2,1-5H3,(H,32 ,36); NBSZVQIAZCKTLM-UHFFFAOYSA-N |
COCCOCCOc1cc(on1)[CH](C(C)C)C(=O)N2C[CH] (O)C[CH]2C(=O)N[CH](C)c3ccc(cc3)c4scnc4C ; COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C [C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3) c4scnc4C; Cc1c(scn1)c2ccc(cc2)C(C)NC(=O) C3CC(CN3C(=O)C(c4cc(no4)OCCOCCOC)C(C)C)O ; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@ H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)OCCOCC OC)C(C)C)O |
(2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 40717 | VL7 ZINC000013540278 |
2 | C21 H38 O4 | InChI=1S/C21H38O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-21(24)25-20(18 -22)19-23/h6-7,9-10,20,22 -23H,2-5,8,11-19H2,1H3/b7 -6-,10-9-; IEPGNWMPIFDNSD-HZJYTTRNSA-N |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO; CC CCCC=CCC=CCCCCCCCC(=O)OC(CO)CO; CCCCC\C= C/C\C=C/CCCCCCCC(=O)OC(CO)CO; C(CC(=O)OC (CO)CO)CCCCCC=[C@H]C\C=C/CCCCC |
1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate |
| 40718 | VL8 ZINC000096034555 |
1 | C11 H13 Cl2 N O2 | InChI=1S/C11H13Cl2NO2/c1- 3-10(11(15)14-2)16-7-4-5- 8(12)9(13)6-7/h4-6,10H,3H 2,1-2H3,(H,14,15)/t10-/m1 /s1; CWZMYVACWFQQKV-SNVBAGLBSA-N |
CCC(C(=O)NC)Oc1ccc(c(c1)Cl)Cl; CC[CH](Oc 1ccc(Cl)c(Cl)c1)C(=O)NC; CC[C@H](C(=O)NC )Oc1ccc(c(c1)Cl)Cl; CC[C@@H](Oc1ccc(Cl)c (Cl)c1)C(=O)NC; Clc1ccc(OC(CC)C(=O)NC)cc 1Cl |
(2R)-2-(3,4-dichlorophenoxy)-N-methylbutanamide |
| 40719 | VL9 | 1 | C36 H38 Cl2 N3 O7 S | InChI=1S/C36H38Cl2N3O7S/c 1-45-29-10-8-24(16-31(29) 46-2)30(17-26-27(37)19-41 (44)20-28(26)38)47-35(42) 33-11-9-25(49-33)18-39-34 (23-6-4-3-5-7-23)36(43)48 -32-21-40-14-12-22(32)13- 15-40/h3-11,16,19-20,22,3 0,32,34,39,44H,12-15,17-1 8,21H2,1-2H3/t30-,32-,34+ /m0/s1; IMHXWUGXDHLPGY-LEEDBYTESA-N |
COc1ccc(cc1OC)[CH](Cc2c(Cl)c[n](O)cc2Cl) OC(=O)c3sc(CN[CH](C(=O)O[CH]4CN5CCC4CC5) c6ccccc6)cc3; COc1ccc(cc1OC)[C@H](Cc2c(C l)c[n](O)cc2Cl)OC(=O)c3sc(CN[C@@H](C(=O) O[C@H]4CN5CCC4CC5)c6ccccc6)cc3; COc1ccc( cc1OC)[C@H](CC2=C(C=[N](C=C2Cl)O)Cl)OC(= O)c3ccc(s3)CN[C@H](c4ccccc4)C(=O)O[C@H]5 CN6CCC5CC6; COc1ccc(cc1OC)C(CC2=C(C=[N]( C=C2Cl)O)Cl)OC(=O)c3ccc(s3)CNC(c4ccccc4) C(=O)OC5CN6CCC5CC6 |
[(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-4-yl]-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1~{R})-2-[[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxidanylidene-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate |
| 40720 | VLA | 1 | C20 H23 N7 O5 | InChI=1S/C20H23N7O5/c21-1 7-16-13(26-20(22)27-17)6- 5-12(24-16)9-23-11-3-1-10 (2-4-11)18(30)25-14(19(31 )32)7-8-15(28)29/h1-4,14, 23H,5-9H2,(H,25,30)(H,28, 29)(H,31,32)(H4,21,22,26, 27)/t14-/m0/s1; QECVBNUHIUCZFO-AWEZNQCLSA-N |
C(=O)(c3ccc(NCC=2CCc1c(c(nc(N)n1)N)N=2)c c3)NC(CCC(O)=O)C(=O)O; c1cc(ccc1C(=O)NC( CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N)N)CC2; Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)C(=O)N [C@@H](CCC(O)=O)C(O)=O; c1cc(ccc1C(=O)N[ C@@H](CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N) N)CC2; Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3) C(=O)N[CH](CCC(O)=O)C(O)=O |
N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid |
| 40721 | VLB CHEMBL159 DB00570 ZINC000085432544 |
14 | C46 H58 N4 O9 | InChI=1S/C46H58N4O9/c1-8- 42(54)23-28-24-45(40(52)5 7-6,36-30(15-19-49(25-28) 26-42)29-13-10-11-14-33(2 9)47-36)32-21-31-34(22-35 (32)56-5)48(4)38-44(31)17 -20-50-18-12-16-43(9-2,37 (44)50)39(59-27(3)51)46(3 8,55)41(53)58-7/h10-14,16 ,21-22,28,37-39,47,54-55H ,8-9,15,17-20,23-26H2,1-7 H3/t28-,37-,38+,39+,42-,4 3+,44+,45-,46-/m0/s1; JXLYSJRDGCGARV-CFWMRBGOSA-N |
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34 )[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H ]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9C C[C@]67[C@H]89)C(=O)OC)C1; O=C(OC)C4(c2c (c1ccccc1n2)CCN3CC(O)(CC)CC(C3)C4)c5c(OC )cc6c(c5)C89C(N6C)C(O)(C(=O)OC)C(OC(=O)C )C7(C=CCN(C78)CC9)CC; CCC1(CC2CC(c3c(c4c cccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C 68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C) CC)C)C(=O)OC)O; CC[C@@]1(C[C@H]2C[C@@](c 3c(c4ccccc4[nH]3)CC[N@](C2)C1)(c5cc6c(cc 5OC)[N@@]([C@@H]7[C@]68CC[N@]9[C@H]8[C@@ ](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C) CC)C)C(=O)OC)O; CC[C]1(O)C[CH]2CN(CCc3c( [nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5 OC)N(C)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC) C=CCN9CC[C]67[CH]89)C(=O)OC)C1 |
(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE; VINBLASTINE |
| 40722 | VLC | 3 | C24 H28 N6 O3 | InChI=1S/C24H28N6O3/c1-32 -10-11-33-23-12-16(8-9-26 -23)30-17-6-7-18(30)15-29 (14-17)21-13-20(27-28-24( 21)25)19-4-2-3-5-22(19)31 /h2-5,8-9,12-13,17-18,31H ,6-7,10-11,14-15H2,1H3,(H 2,25,28)/t17-,18+; VDJLADNPSHUUOZ-HDICACEKSA-N |
COCCOc1cc(ccn1)N2C3CCC2CN(C3)c4cc(nnc4N) c5ccccc5O; COCCOc1cc(ccn1)N2[CH]3CC[CH]2 CN(C3)c4cc(nnc4N)c5ccccc5O; COCCOc1cc(cc n1)N2[C@@H]3CC[C@H]2CN(C3)c4cc(nnc4N)c5c cccc5O |
2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol |
| 40723 | VLD | 1 | C30 H38 N9 O13 P | InChI=1S/C30H38N9O13P/c31 -25-24-18(35-29(32)36-25) 6-5-17(10-33-16-3-1-14(2- 4-16)26(43)34-19(28(45)46 )7-8-23(41)42)38(24)11-15 -12-39(30(47)37-27(15)44) 22-9-20(40)21(52-22)13-51 -53(48,49)50/h1-4,12,17,1 9-22,33,40H,5-11,13H2,(H, 34,43)(H,41,42)(H,45,46)( H,37,44,47)(H2,48,49,50)( H4,31,32,35,36)/t17-,19+, 20+,21-,22-/m1/s1; OYTZJQBUPHBEFY-WHCFWRGISA-N |
Nc1nc(N)c2N(CC3=CN([C@H]4C[C@H](O)[C@@H] (CO[P](O)(O)=O)O4)C(=O)NC3=O)[C@H](CCc2n 1)CNc5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C(O) =O; N4(C(=O)NC(C(CN2c3c(nc(nc3CCC2CNc1cc c(C(NC(CCC(=O)O)C(=O)O)=O)cc1)N)N)=C4)=O )C5CC(C(COP(=O)(O)O)O5)O; c1cc(ccc1C(=O) NC(CCC(=O)O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N )N2CC4=CN(C(=O)NC4=O)C5CC(C(O5)COP(=O)(O )O)O; c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(= O)O)NC[C@H]2CCc3c(c(nc(n3)N)N)N2CC4=CN(C (=O)NC4=O)[C@H]5C[C@@H]([C@H](O5)COP(=O) (O)O)O; Nc1nc(N)c2N(CC3=CN([CH]4C[CH](O) [CH](CO[P](O)(O)=O)O4)C(=O)NC3=O)[CH](CC c2n1)CNc5ccc(cc5)C(=O)N[CH](CCC(O)=O)C(O )=O |
(2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name) |
| 40724 | VLE | 2 | C25 H25 Cl N6 O2 | InChI=1S/C25H25ClN6O2/c1- 3-20(33)31-7-8-32-15(12-3 1)6-9-34-24-22-19(27-13-2 8-25(22)32)10-16(23(24)26 )21-14(2)4-5-18-17(21)11- 29-30-18/h4-5,10-11,13,15 H,3,6-9,12H2,1-2H3,(H,29, 30)/t15-/m0/s1; NEZLXNUXFYWZNP-HNNXBMFYSA-N |
CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(cc4ncnc2 c34)c5c(C)ccc6n[nH]cc56)C1; CCC(=O)N1CCN 2c3c4c(cc(c(c4OCCC2C1)Cl)c5c(ccc6c5c[nH] n6)C)ncn3; CCC(=O)N1CCN2[CH](CCOc3c(Cl)c (cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1; CCC (=O)N1CCN2c3c4c(cc(c(c4OCC[C@H]2C1)Cl)c5 c(ccc6c5c[nH]n6)C)ncn3 |
1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one |
| 40725 | VLF | 2 | C17 H19 N O4 S | InChI=1S/C17H19NO4S/c1-13 -7-9-15(10-8-13)23(21,22) 18-16(17(20)12-19)11-14-5 -3-2-4-6-14/h2-10,16,18-1 9H,11-12H2,1H3/t16-/m0/s1; ANXKZQCDTVNETG-INIZCTEOSA-N |
Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C( =O)CO; Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2) C(=O)CO; Cc1ccc(cc1)[S](=O)(=O)N[C@@H](C c2ccccc2)C(=O)CO; Cc1ccc(cc1)[S](=O)(=O) N[CH](Cc2ccccc2)C(=O)CO |
4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide |
| 40726 | VLG CHEMBL4588996 ZINC000002574067 |
1 | C14 H12 O3 | InChI=1S/C14H12O3/c1-17-1 3-4-2-3-12(9-13)10-5-7-11 (8-6-10)14(15)16/h2-9H,1H 3,(H,15,16); OAMJQKDGQYAQKD-UHFFFAOYSA-N |
COc1cccc(c1)c2ccc(cc2)C(O)=O; COc1cccc(c 1)c2ccc(cc2)C(=O)O |
3'-methoxy[1,1'-biphenyl]-4-carboxylic acid; 4-(3'-methoxyphenyl)benzoic acid |
| 40727 | VLH | 4 | C57 H69 N11 O8 S | InChI=1S/C57H69N11O8S/c1- 33(2)53(57(72)67-31-41(69 )24-48(67)56(71)61-34(3)3 6-9-11-37(12-10-36)54-35( 4)60-32-77-54)50-28-52(64 -76-50)73-22-21-65-19-16- 42(17-20-65)74-43-25-44(2 6-43)75-51-23-38(15-18-59 -51)68-39-13-14-40(68)30- 66(29-39)47-27-46(62-63-5 5(47)58)45-7-5-6-8-49(45) 70/h5-12,15,18,23,27-28,3 2-34,39-44,48,53,69-70H,1 3-14,16-17,19-22,24-26,29 -31H2,1-4H3,(H2,58,63)(H, 61,71)/t34-,39?,40?,41+,4 3-,44-,48+,53+/m0/s1; MOMWKZXTQZEWBK-QRYPXUBRSA-N |
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O) N[C@@H](C)c2ccc(cc2)c3scnc3C)c4onc(OCCN5 CC[C@H](CC5)O[C@@H]6C[C@H](C6)Oc7cc(ccn7 )N8[C@@H]9CC[C@H]8CN(C9)c%10cc(nnc%10N)c %11ccccc%11O)c4; Cc1c(scn1)c2ccc(cc2)[C@ H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H]( c4cc(no4)OCCN5CCC(CC5)OC6CC(C6)Oc7cc(ccn 7)N8[C@@H]9CC[C@H]8CN(C9)c1cc(nnc1N)c1cc ccc1O)C(C)C)O; Cc1c(scn1)c2ccc(cc2)C(C)N C(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCN5CCC(CC 5)OC6CC(C6)Oc7cc(ccn7)N8C9CCC8CN(C9)c1cc (nnc1N)c1ccccc1O)C(C)C)O; CC(C)[CH](C(=O )N1C[CH](O)C[CH]1C(=O)N[CH](C)c2ccc(cc2) c3scnc3C)c4onc(OCCN5CC[CH](CC5)O[CH]6C[C H](C6)Oc7cc(ccn7)N8[CH]9CC[CH]8CN(C9)c%1 0cc(nnc%10N)c%11ccccc%11O)c4 |
(2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 40728 | VLI ZINC000002052714 |
2 | C10 H8 F3 N O2 | InChI=1S/C10H8F3NO2/c1-5- 2-3-6-7(4-5)14-8(15)9(6,1 6)10(11,12)13/h2-4,16H,1H 3,(H,14,15)/t9-/m0/s1; FIEVIPASBRMCMZ-VIFPVBQESA-N |
Cc1ccc2c(NC(=O)[C]2(O)C(F)(F)F)c1; Cc1cc c2c(c1)NC(=O)[C@@]2(C(F)(F)F)O; Cc1ccc2c (NC(=O)[C@]2(O)C(F)(F)F)c1; Cc1ccc2c(c1) NC(=O)C2(C(F)(F)F)O; FC(F)(F)C1(O)c2ccc( C)cc2NC1=O |
(3S)-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one |
| 40729 | VLK | 1 | C19 H35 N3 O4 S | InChI=1S/C19H35N3O4S/c1-4 -5-6-8-15(11-21(26)13-23) 18(24)20-17(14(2)3)19(25) 22-10-7-9-16(22)12-27/h13 -17,26-27H,4-12H2,1-3H3,( H,20,24)/t15-,16?,17+/m1/ s1; KKQZXQHPCTWHGR-SKQWJGTPSA-N |
CCCCC[C@H](CN(C=O)O)C(=O)N[C@@H](C(C)C)C (=O)N1CCCC1CS; CCCCC[CH](CN(O)C=O)C(=O)N [CH](C(C)C)C(=O)N1CCCC1CS; CCCCC[C@H](CN (O)C=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC1CS ; CCCCCC(CN(C=O)O)C(=O)NC(C(C)C)C(=O)N1C CCC1CS |
(2R)-2-[[methanoyl(oxidanyl)amino]methyl]-N-[(2S)-3-methyl-1-oxidanylidene-1-[2-(sulfanylmethyl)pyrrolidin-1-yl]butan-2-yl]heptanamide |
| 40730 | VLL DB04804 ZINC000095483610 |
0 | C4 H10 N2 O2 | InChI=1S/C4H10N2O2/c1-2(5 )3(6)4(7)8/h2-3H,5-6H2,1H 3,(H,7,8)/t2-,3+/m1/s1; SXGMVGOVILIERA-GBXIJSLDSA-N |
C[C@@H](N)[C@H](N)C(O)=O; CC(C(C(=O)O)N) N; C[C@H]([C@@H](C(=O)O)N)N; C[CH](N)[CH ](N)C(O)=O; O=C(O)C(N)C(N)C |
(2S)-2,3-DIAMINOBUTANOIC ACID; L-THREO-2,3-DIAMINO-BUTYRIC ACID |
| 40731 | VLM CHEMBL1229079 ZINC000000399376 |
0 | C5 H12 N2 O | InChI=1S/C5H12N2O/c1-3(2) 4(6)5(7)8/h3-4H,6H2,1-2H3 ,(H2,7,8)/t4-/m0/s1; XDEHMKQLKPZERH-BYPYZUCNSA-N |
CC(C)[C@H](N)C(N)=O; O=C(N)C(N)C(C)C; CC (C)C(C(=O)N)N; CC(C)[C@@H](C(=O)N)N; CC( C)[CH](N)C(N)=O |
VALINYLAMINE |
| 40732 | VLN | 4 | C6 H14 N2 O3 | InChI=1S/C6H14N2O3/c7-1-3 -5(10)6(11)4(2-9)8-3/h3-6 ,8-11H,1-2,7H2/t3-,4-,5-, 6+/m1/s1; NJOZFAFEQVQFJI-KAZBKCHUSA-N |
C(C1C(C(C(N1)CO)O)O)N; C([C@@H]1[C@H]([C @H]([C@H](N1)CO)O)O)N; NC[C@H]1N[C@H](CO )[C@H](O)[C@@H]1O; NC[CH]1N[CH](CO)[CH]( O)[CH]1O |
(2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol |
| 40733 | VLO | 2 | C20 H27 N9 O21 P4 | InChI=1S/C20H27N9O21P4/c2 1-20-26-15-9(17(34)27-20) 25-5-29(15)19-13(11(31)7( 47-19)2-45-53(40,41)50-54 (42,43)49-51(35,36)37)48- 52(38,39)44-1-6-10(30)12( 32)18(46-6)28-4-24-8-14(2 8)22-3-23-16(8)33/h3-7,10 -13,18-19,30-32H,1-2H2,(H ,38,39)(H,40,41)(H,42,43) (H,22,23,33)(H2,35,36,37) (H3,21,26,27,34)/t6-,7-,1 0-,11-,12-,13-,18-,19-/m1 /s1; QIEFBLFMZQEZSF-INFSMZHSSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O) (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3 O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5 cnc6C(=O)NC=Nc56; c1nc2c(n1C3C(C(C(O3)CO P(=O)(O)OC4C(C(OC4n5cnc6c5N=C(NC6=O)N)CO P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N=CNC2 =O; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O 3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4 n5cnc6c5N=C(NC6=O)N)COP(=O)(O)OP(=O)(O)O P(=O)(O)O)O)O)O)N=CNC2=O; NC1=Nc2n(cnc2C (=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O) (=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)( =O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc 6C(=O)NC=Nc56 |
[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 40734 | VLP CHEMBL1317070 ZINC000008022579 |
1 | C19 H38 O4 | InChI=1S/C19H38O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-19(22)23-18(16-20)17 -21/h18,20-21H,2-17H2,1H3; BBNYCLAREVXOSG-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(=O)OC(CO)CO; C(CCCCCCC( OC(CO)CO)=O)CCCCCCCC |
1,3-dihydroxypropan-2-yl hexadecanoate |
| 40735 | VLQ CHEMBL3947458 |
1 | C19 H16 Cl N O2 | InChI=1S/C19H16ClNO2/c1-1 1(2)18-17(19(22)23)16(12- 6-4-3-5-7-12)14-10-13(20) 8-9-15(14)21-18/h3-11H,1- 2H3,(H,22,23); CDYJYWKBTLRTHP-UHFFFAOYSA-N |
CC(C)c1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O; O=C(O)c1c(c2cc(Cl)ccc2nc1C(C)C)c1ccccc1 ; CC(C)c1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(= O)O |
6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid |
| 40736 | VLR | 0 | C45 H55 N6 O7 S2 | InChI=1S/C45H54N6O7S2/c1- 50-20-17-33(35-27-32(13-1 6-37(35)50)31-11-14-34(55 -2)15-12-31)28-43-51(38-7 -3-4-8-39(38)60-43)29-42( 53)47-19-22-57-24-26-58-2 5-23-56-21-18-46-41(52)10 -6-5-9-40-44-36(30-59-40) 48-45(54)49-44/h3-4,7-8,1 1-17,20,27-28,36,40,44H,5 -6,9-10,18-19,21-26,29-30 H2,1-2H3,(H3-,46,47,48,49 ,52,53,54)/p+1/t36-,40-,4 4+/m1/s1; WHIFPTXUSZXQNM-FPNRCKICSA-O |
COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc 5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6 SC[C@H]7NC(=O)N[C@H]67)\c3c2; CN1C=CC(=C c2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(= O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)c7cc c(cc7)OC; CN1C=CC(=Cc2[n+](c3ccccc3s2)CC (=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4[C@@H]5 [C@@H](CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7 )OC; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O )C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc4 3)c3ccc(OC)cc3)SCC2N1; COc1ccc(cc1)c2ccc 3N(C)C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCC OCCOCCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]6 7)c3c2 |
3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium |
| 40737 | VLS ZINC000001587260 |
4 | C6 H13 N O5 | InChI=1S/C6H13NO5/c8-2-6( 3-9,4-10)7-1-5(11)12/h7-1 0H,1-4H2,(H,11,12); SEQKRHFRPICQDD-UHFFFAOYSA-N |
C(C(=O)O)NC(CO)(CO)CO; C(CNC(CO)(CO)CO)( O)=O; OCC(CO)(CO)NCC(O)=O |
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine |
| 40738 | VLT ZINC000098209529 |
0 | C11 H13 N O3 | InChI=1S/C11H13NO3/c12-9( 3-6-11(14)15)7-8-1-4-10(1 3)5-2-8/h1-6,9,13H,7,12H2 ,(H,14,15)/b6-3+/t9-/m1/s 1; ZAFPASBXHDOXMD-BSPAPZMXSA-N |
N[CH](Cc1ccc(O)cc1)C=CC(O)=O; c1cc(ccc1C C(C=CC(=O)O)N)O; N[C@@H](Cc1ccc(O)cc1)\C =C\C(O)=O; O=C(O)\C=C\C(N)Cc1ccc(O)cc1; c1cc(ccc1C[C@@H](/C=C/C(=O)O)N)O |
(2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid |
| 40739 | VLU | 2 | C24 H36 Cl N3 O8 S2 | InChI=1S/C24H36ClN3O8S2/c 1-14(2)10-18(28-23(32)36- 13-24(3,4)37-17-7-5-6-16( 25)12-17)21(30)27-19(22(3 1)38(33,34)35)11-15-8-9-2 6-20(15)29/h5-7,12,14-15, 18-19,22,31H,8-11,13H2,1- 4H3,(H,26,29)(H,27,30)(H, 28,32)(H,33,34,35)/t15-,1 8-,19-,22+/m0/s1; MOYGJNHMYWCTOO-SXTKRDDTSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC(C)(C)Sc2cccc(c2)Cl; CC(C)C[C @H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[ C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O) =O; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(Cl )c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S]( O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@ @H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC (C)(C)Sc2cccc(c2)Cl; CC(C)CC(NC(=O)OCC(C )(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O )S(=O)(=O)O |
(1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 40740 | VLV CHEMBL2069328 ZINC000043169747 |
1 | C20 H26 N4 O3 S | InChI=1S/C20H26N4O3S/c1-1 2-17(15-8-6-14(7-9-15)13( 2)25)28-19(22-12)23-18(27 )21-11-10-16(26)24-20(3,4 )5/h6-9H,10-11H2,1-5H3,(H ,24,26)(H2,21,22,23,27); IUPXLLWDLOWEBR-UHFFFAOYSA-N |
C(=O)(CCNC(Nc2nc(C)c(c1ccc(cc1)C(C)=O)s2 )=O)NC(C)(C)C; Cc1c(sc(n1)NC(=O)NCCC(=O) NC(C)(C)C)c2ccc(cc2)C(=O)C; CC(=O)c1ccc( cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C |
N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide |
| 40741 | VLW | 1 | C26 H30 N4 O | InChI=1S/C26H30N4O/c1-28- 13-15-29(16-14-28)21-5-8- 23-19(17-21)18-24(30-12-1 1-27-25(23)30)26(9-10-26) 20-3-6-22(31-2)7-4-20/h3- 8,17-18H,9-16H2,1-2H3; PAHRGUYMKQCNRV-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3c(c2)C=C(N4C3=NCC4)C5(C C5)c6ccc(cc6)OC; COc1ccc(cc1)C2(CC2)C3=C c4cc(ccc4C5=NCCN35)N6CCN(C)CC6 |
5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline |
| 40742 | VLX | 3 | C11 H20 N2 O2 | InChI=1S/C11H20N2O2/c1-3- 5-8-6-10(14)13(7-8)9(4-2) 11(12)15/h8-9H,3-7H2,1-2H 3,(H2,12,15)/t8-,9+/m1/s1; MSYKRHVOOPPJKU-BDAKNGLRSA-N |
CCC[CH]1CN([CH](CC)C(N)=O)C(=O)C1; CCC[C @@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N; CCC[C@ H]1CN([C@@H](CC)C(N)=O)C(=O)C1; CCCC1CC( =O)N(C1)C(CC)C(=O)N |
(2S)-2-[(4R)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide |
| 40743 | VLY CHEMBL4876602 |
1 | C20 H18 N4 O S | InChI=1S/C20H18N4OS/c1-14 (15-9-5-3-6-10-15)26-20-2 2-18-17(13-21-23(18)2)19( 25)24(20)16-11-7-4-8-12-1 6/h3-14H,1-2H3/t14-/m1/s1; JNPNRKXZLIGUCT-CQSZACIVSA-N |
C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4 ccccc4; C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3 ccccc3)c4ccccc4; CC(c1ccccc1)SC2=Nc3c(cn n3C)C(=O)N2c4ccccc4; C2(=O)N(c1ccccc1)C( =Nc3c2cnn3C)SC(C)c4ccccc4; C[CH](SC1=Nc2 n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4 |
1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 40744 | VLZ ZINC000085576165 |
1 | C15 H30 O4 | InChI=1S/C15H30O4/c1-2-3- 4-5-6-7-8-9-10-11-15(18)1 9-14(12-16)13-17/h14,16-1 7H,2-13H2,1H3; ZUCMOZYYSZYRRM-UHFFFAOYSA-N |
CCCCCCCCCCCC(=O)OC(CO)CO; O(C(CO)CO)C(=O )CCCCCCCCCCC |
1,3-dihydroxypropan-2-yl dodecanoate; 2-lauroylglycerol |
| 40745 | VM0 | 2 | C24 H36 Cl N3 O8 S2 | InChI=1S/C24H36ClN3O8S2/c 1-14(2)10-18(28-23(32)36- 13-24(3,4)37-17-7-5-6-16( 25)12-17)21(30)27-19(22(3 1)38(33,34)35)11-15-8-9-2 6-20(15)29/h5-7,12,14-15, 18-19,22,31H,8-11,13H2,1- 4H3,(H,26,29)(H,27,30)(H, 28,32)(H,33,34,35)/t15-,1 8-,19-,22-/m0/s1; MOYGJNHMYWCTOO-BCSOYYNPSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC(C)(C)Sc2cccc(c2)Cl; CC(C)C[C @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H] (O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2cccc(c2) Cl; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(Cl )c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S]( O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1 cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O) [C@@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCC (C)(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C (O)S(=O)(=O)O |
(1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 40746 | VM1 ZINC000000158696 |
2 | C10 H7 N O2 S | InChI=1S/C10H7NO2S/c12-10 (13)8-4-7(5-11-6-8)9-2-1- 3-14-9/h1-6H,(H,12,13); DFWKRZGYBOVSKW-UHFFFAOYSA-N |
c1cc(sc1)c2cc(cnc2)C(=O)O; O=C(O)c2cncc( c1sccc1)c2; OC(=O)c1cncc(c1)c2sccc2 |
5-(2-thienyl)nicotinic acid; 5-thiophen-2-ylpyridine-3-carboxylic acid; 5-(thien-2-yl)nicotinic acid |
| 40747 | VM2 ZINC000095920860 |
2 | C13 H25 N O4 | InChI=1S/C13H25NO4/c15-7- 9-10(12(17)13(18)11(9)16) 14-6-8-4-2-1-3-5-8/h8-18H ,1-7H2/t9-,10+,11+,12-,13 -/m0/s1; PETSRUBXPDOLKZ-QWQWKMKNSA-N |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H ]1NCC2CCCCC2; C1CCC(CC1)CNC2C(C(C(C2O)O) O)CO; C1CCC(CC1)CN[C@@H]2[C@@H]([C@H]([C @@H]([C@H]2O)O)O)CO; OC[CH]1[CH](O)[CH]( O)[CH](O)[CH]1NCC2CCCCC2; OC2C(NCC1CCCCC 1)C(C(O)C2O)CO |
(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol |
| 40748 | VM3 | 2 | C20 H15 Cl N2 | InChI=1S/C20H15ClN2/c21-1 6-7-5-15(6-8-16)20(9-10-2 0)18-13-14-3-1-2-4-17(14) 19-22-11-12-23(18)19/h1-8 ,11-13H,9-10H2; ASWUWXCCIBIVFW-UHFFFAOYSA-N |
c1ccc2c(c1)cc(n3c2ncc3)C4(CC4)c5ccc(cc5) Cl; Clc1ccc(cc1)C2(CC2)c3cc4ccccc4c5nccn 35 |
5-[1-(4-chlorophenyl)cyclopropyl]imidazo[2,1-a]isoquinoline |
| 40749 | VM4 | 1 | C20 H18 N4 O2 S | InChI=1S/C20H18N4O2S/c1-1 3(14-7-6-10-16(25)11-14)2 7-20-22-18-17(12-21-23(18 )2)19(26)24(20)15-8-4-3-5 -9-15/h3-13,25H,1-2H3/t13 -/m1/s1; RTSMRTUJWIBZAN-CYBMUJFWSA-N |
C[C@H](c1cccc(c1)O)SC2=Nc3c(cnn3C)C(=O)N 2c4ccccc4; C[CH](SC1=Nc2n(C)ncc2C(=O)N1c 3ccccc3)c4cccc(O)c4; O=C2N(c1ccccc1)C(=N c3c2cnn3C)SC(C)c4cc(ccc4)O; CC(c1cccc(c1 )O)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4; C[C@@ H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc (O)c4 |
6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 40750 | VM5 CHEMBL4438269 ZINC000043172139 |
1 | C21 H13 Br Cl2 F N3 O4 S | InChI=1S/C21H13BrCl2FN3O4 S/c22-16-3-1-12(20(25)21( 16)32-14-6-11(10-26)5-13( 23)8-14)7-19(29)28-18-4-2 -15(9-17(18)24)33(27,30)3 1/h1-6,8-9H,7H2,(H,28,29) (H2,27,30,31); SBUUICLVCQQMFP-UHFFFAOYSA-N |
c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)Cc2ccc(c(c 2F)Oc3cc(cc(c3)Cl)C#N)Br; N[S](=O)(=O)c1 ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N )c2F)c(Cl)c1; Brc1ccc(CC(=O)Nc2ccc(cc2Cl )S(N)(=O)=O)c(F)c1Oc1cc(C#N)cc(Cl)c1 |
2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide |
| 40751 | VM6 | 0 | C31 H41 N2 O5 P | InChI=1S/C31H41N2O5P/c1-3 0(2)24-14-8-10-16-26(24)3 2(20-12-22-34)28(30)18-6- 5-7-19-29-31(3,4)25-15-9- 11-17-27(25)33(29)21-13-2 3-38-39(35,36)37/h5-6,8-1 1,14-19,34H,7,12-13,20-23 H2,1-4H3,(H2,35,36,37)/b6 -5-,28-18+,29-19+; JZJHOUUCIMFVDB-LBWZNSRUSA-N |
CC1(c2ccccc2N(C1=CCC=CC=C3C(c4ccccc4N3CC CO)(C)C)CCCOP(=O)(O)O)C; CC1(C)C(=CCC=CC =C2N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O) =O)c4ccccc14; CC1(C)c2ccccc2N(CCCO)\C1=C \C=C/C\C=C1\N(CCCOP(=O)(O)O)c2ccccc2C1(C )C; CC\1(c2ccccc2N(/C1=C/C/C=C\C=C\3/C(c 4ccccc4N3CCCO)(C)C)CCCOP(=O)(O)O)C; CC1( C)/C(=C\C\C=C/C=C2/N(CCCO)c3ccccc3C2(C)C )N(CCCO[P](O)(O)=O)c4ccccc14 |
3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphite |
| 40752 | VM7 CHEMBL4159633 ZINC000065336921 |
2 | C14 H12 O4 S | InChI=1S/C14H12O4S/c1-19( 17,18)13-7-3-5-11(9-13)10 -4-2-6-12(8-10)14(15)16/h 2-9H,1H3,(H,15,16); CRFKLEDBWMGUED-UHFFFAOYSA-N |
CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O; C[ S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O |
3-(3-methylsulfonylphenyl)benzoic acid |
| 40753 | VM8 | 2 | C21 H20 N2 | InChI=1S/C21H20N2/c1-21(2 ,15-16-8-4-3-5-9-16)19-14 -17-10-6-7-11-18(17)20-22 -12-13-23(19)20/h3-14H,15 H2,1-2H3; XLRFROIINIWWJO-UHFFFAOYSA-N |
CC(C)(Cc1ccccc1)c2cc3ccccc3c4n2ccn4; CC( C)(Cc1ccccc1)c2cc3ccccc3c4nccn24 |
5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline |
| 40754 | VM9 | 2 | C29 H31 Cl F5 N7 O | InChI=1S/C29H31ClF5N7O/c1 -14-7-20(36)38-25(22(14)2 9(33,34)35)21-19(30)8-18- 24(23(21)32)39-27(40-26(1 8)41-11-16-3-4-17(12-41)3 7-16)43-13-28-5-2-6-42(28 )10-15(31)9-28/h7-8,15-17 ,37H,2-6,9-13H2,1H3,(H2,3 6,38)/t15-,16-,17+,28+/m1 /s1; YODMLRHFGATDGU-SBYGXYMLSA-N |
Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N 4C[C@H]5CC[C@@H](C4)N5)OC[C@@]67CCCN6C[C @@H](C7)F)Cl)N; Cc1cc(N)nc(c2c(Cl)cc3c(n c(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N6C[C @@H]7CC[C@H](C6)N7)c1C(F)(F)F; Cc1cc(N)n c(c2c(Cl)cc3c(nc(OC[C]45CCCN4C[CH](F)C5) nc3c2F)N6C[CH]7CC[CH](C6)N7)c1C(F)(F)F; Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N 4CC5CCC(C4)N5)OCC67CCCN6CC(C7)F)Cl)N; FC 1CC2(CCCN2C1)COc1nc2c(F)c(c3nc(N)cc(C)c3 C(F)(F)F)c(Cl)cc2c(n1)N1CC2CCC(N2)C1 |
(6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine |
| 40755 | VMA | 1 | C19 H17 N5 O S | InChI=1S/C19H17N5OS/c1-13 (16-10-6-7-11-20-16)26-19 -22-17-15(12-21-23(17)2)1 8(25)24(19)14-8-4-3-5-9-1 4/h3-13H,1-2H3/t13-/m1/s1; DFGGDGDTSVXBMC-CYBMUJFWSA-N |
c12c(cnn1C)C(=O)N(C(=N2)SC(C)c3ccccn3)c4 ccccc4; C[C@H](c1ccccn1)SC2=Nc3c(cnn3C)C (=O)N2c4ccccc4; CC(c1ccccn1)SC2=Nc3c(cnn 3C)C(=O)N2c4ccccc4; C[CH](SC1=Nc2n(C)ncc 2C(=O)N1c3ccccc3)c4ccccn4; C[C@@H](SC1=N c2n(C)ncc2C(=O)N1c3ccccc3)c4ccccn4 |
1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 40756 | VMB | 2 | C25 H20 F6 N2 O2 | InChI=1S/C25H20F6N2O2/c1- 33(2)23(35)21(16-6-5-7-18 (14-16)25(29,30)31)32-22( 34)20-9-4-3-8-19(20)15-10 -12-17(13-11-15)24(26,27) 28/h3-14,21H,1-2H3,(H,32, 34)/t21-/m0/s1; XHKLRVAMXWYKMX-NRFANRHFSA-N |
CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2 )C(F)(F)F)c3cccc(c3)C(F)(F)F; CN(C)C(=O) C(c1cccc(c1)C(F)(F)F)NC(=O)c2ccccc2c3ccc (cc3)C(F)(F)F; CN(C)C(=O)[CH](NC(=O)c1cc ccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F) F; CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC (=O)c2ccccc2c3ccc(cc3)C(F)(F)F; O=C(NC(c 1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1ccccc1c1c cc(cc1)C(F)(F)F |
N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide |
| 40757 | VMC ZINC000065536492 |
3 | C23 H27 N3 O2 | InChI=1S/C23H27N3O2/c1-25 -13-6-9-19(25)12-14-26-16 -24-22(17-7-4-3-5-8-17)23 (26)18-10-11-20(27)21(15- 18)28-2/h3-5,7-8,10-11,15 -16,19,27H,6,9,12-14H2,1- 2H3/t19-/m0/s1; YGPHAIXUDLLWHC-IBGZPJMESA-N |
CN1CCC[C@H]1CCn2cnc(c2c3ccc(c(c3)OC)O)c4 ccccc4; COc1cc(ccc1O)c2n(CC[C@@H]3CCCN3C )cnc2c4ccccc4; COc1cc(ccc1O)c2n(CC[CH]3C CCN3C)cnc2c4ccccc4; CN1CCCC1CCn2cnc(c2c3 ccc(c(c3)OC)O)c4ccccc4; Oc1c(OC)cc(cc1)c 2n(cnc2c3ccccc3)CCC4N(CCC4)C |
2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol |
| 40758 | VMD | 2 | C20 H32 N6 O5 S | InChI=1S/C20H32N6O5S/c1-1 4-19(31-20(2,3)30-14)18(2 7)12-22-9-4-10-26-13-16(2 4-25-26)11-23-15-5-7-17(8 -6-15)32(21,28)29/h5-8,13 -14,18-19,22-23,27H,4,9-1 2H2,1-3H3,(H2,21,28,29)/t 14-,18-,19-/m1/s1; FIIMEVMRINWZGW-NIKGAXFTSA-N |
CC1C(OC(O1)(C)C)C(CNCCCn2cc(nn2)CNc3ccc( cc3)S(=O)(=O)N)O; C[C@H]1OC(C)(C)O[C@H]1 [C@H](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O) =O)nn2; C[CH]1OC(C)(C)O[CH]1[CH](O)CNCCC n2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2; C[C@@ H]1[C@@H](OC(O1)(C)C)[C@@H](CNCCCn2cc(nn 2)CNc3ccc(cc3)S(=O)(=O)N)O |
4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide |
| 40759 | VME CHEMBL1209949 ZINC000054954741 |
0 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-4(2) 5(7)6(8)9-3/h4-5H,7H2,1-3 H3/t5-/m0/s1; CEMZBWPSKYISTN-YFKPBYRVSA-N |
CC(C)[C@@H](C(=O)OC)N; COC(=O)[CH](N)C(C )C; O=C(OC)C(N)C(C)C; COC(=O)[C@@H](N)C( C)C; CC(C)C(C(=O)OC)N |
METHYL L-VALINATE; O-METHYLVALINE |
| 40760 | VMF | 4 | C6 H13 N O4 | InChI=1S/C6H13NO4/c8-1-3- 5(10)6(11)4(2-9)7-3/h3-11 H,1-2H2/t3-,4-,5-,6+/m1/s 1; PFYHYHZGDNWFIF-KAZBKCHUSA-N |
OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O; C(C1 C(C(C(N1)CO)O)O)O; C([C@@H]1[C@H]([C@H]( [C@H](N1)CO)O)O)O; OC[CH]1N[CH](CO)[CH]( O)[CH]1O |
(2~{R},3~{R},4~{S},5~{R})-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol |
| 40761 | VMG | 1 | C22 H22 N4 O2 S | InChI=1S/C22H22N4O2S/c1-1 5(17-6-4-3-5-7-17)29-22-2 4-20-19(14-23-25(20)2)21( 28)26(22)18-10-8-16(9-11- 18)12-13-27/h3-11,14-15,2 7H,12-13H2,1-2H3/t15-/m1/ s1; ZYDLSTYFDFDODX-OAHLLOKOSA-N |
C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc 3)c4ccccc4; C[C@H](c1ccccc1)SC2=Nc3c(cnn 3C)C(=O)N2c4ccc(cc4)CCO; O=C2c1cnn(c1N=C (N2c3ccc(CCO)cc3)SC(C)c4ccccc4)C; CC(c1c cccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CC O; C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(C CO)cc3)c4ccccc4 |
5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 40762 | VMH | 2 | C29 H24 F6 N4 O2 | InChI=1S/C29H24F6N4O2/c1- 38(2)27(41)25(19-5-4-6-21 (15-19)29(33,34)35)37-26( 40)23-16-18(24-13-14-36-3 9(24)3)9-12-22(23)17-7-10 -20(11-8-17)28(30,31)32/h 4-16,25H,1-3H3,(H,37,40)/ t25-/m0/s1; KNKLXKBJJSPVFJ-VWLOTQADSA-N |
Cn1c(ccn1)c2ccc(c(c2)C(=O)NC(c3cccc(c3)C (F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F; C N(C)C(=O)[CH](NC(=O)c1cc(ccc1c2ccc(cc2)C (F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F; CN( C)C(=O)[C@@H](NC(=O)c1cc(ccc1c2ccc(cc2)C (F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F; Cn1 nccc1c1cc(C(=O)NC(c2cccc(c2)C(F)(F)F)C(= O)N(C)C)c(cc1)c1ccc(cc1)C(F)(F)F; Cn1c(c cn1)c2ccc(c(c2)C(=O)N[C@@H](c3cccc(c3)C( F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F |
(4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide |
| 40763 | VMI | 2 | C18 H32 N4 O11 P3 S | InChI=1S/C18H31N4O11P3S/c 1-5-6-8-31-34(24,25)18(4, 23)17-22(11-14-10-20-13(3 )21-16(14)19)12(2)15(37-1 7)7-9-32-36(29,30)33-35(2 6,27)28/h10,23H,5-9,11H2, 1-4H3,(H5-,19,20,21,24,25 ,26,27,28,29,30)/p+1/t18- /m0/s1; KQPODQFTFSEDTF-SFHVURJKSA-O |
CCCCO[P](O)(=O)[C](C)(O)c1sc(CCO[P](O)(= O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; C CCCO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(= O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; C CCCOP(=O)(C(C)(c1[n+](c(c(s1)CCOP(=O)(O) OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O; CCCCOP(= O)([C@@](C)(c1[n+](c(c(s1)CCOP(=O)(O)OP( =O)(O)O)C)Cc2cnc(nc2N)C)O)O |
[(S)-1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-oxidanyl-ethyl]-butoxy-phosphinic acid |
| 40764 | VMJ | 1 | C21 H20 N4 O2 S | InChI=1S/C21H20N4O2S/c1-1 4(16-6-4-3-5-7-16)28-21-2 3-19-18(12-22-24(19)2)20( 27)25(21)17-10-8-15(13-26 )9-11-17/h3-12,14,26H,13H 2,1-2H3/t14-/m1/s1; CXENUIKHQIZUDG-CQSZACIVSA-N |
C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4 ccc(cc4)CO; C[CH](SC1=Nc2n(C)ncc2C(=O)N1 c3ccc(CO)cc3)c4ccccc4; CC(c1ccccc1)SC2=N c3c(cnn3C)C(=O)N2c4ccc(cc4)CO; C[C@@H](S C1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4cccc c4; O=C2N(c1ccc(cc1)CO)C(=Nc3c2cnn3C)SC( C)c4ccccc4 |
5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 40765 | VMK CHEMBL4301324 |
1 | C14 H14 F N | InChI=1S/C14H14FN/c15-14- 3-1-2-13(10-14)12-6-4-11( 5-7-12)8-9-16/h1-7,10H,8- 9,16H2; QQIZQBKKQAFAJV-UHFFFAOYSA-N |
NCCc1ccc(cc1)c2cccc(F)c2; c1cc(cc(c1)F)c 2ccc(cc2)CCN |
2-[4-(3-fluorophenyl)phenyl]ethanamine |
| 40766 | VML | 2 | C24 H19 F6 N3 O2 | InChI=1S/C24H19F6N3O2/c1- 33(2)22(35)20(15-4-3-5-17 (12-15)24(28,29)30)32-21( 34)19-13-31-11-10-18(19)1 4-6-8-16(9-7-14)23(25,26) 27/h3-13,20H,1-2H3,(H,32, 34)/t20-/m0/s1; ZMELGOOSPVFBKG-FQEVSTJZSA-N |
CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC(=O )c2cnccc2c3ccc(cc3)C(F)(F)F; CN(C)C(=O)[ CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3c ccc(c3)C(F)(F)F; CN(C)C(=O)C(c1cccc(c1)C (F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F ; CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(c c2)C(F)(F)F)c3cccc(c3)C(F)(F)F; O=C(NC(c 1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1c cc(cc1)C(F)(F)F |
N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
| 40767 | VMM | 1 | C10 H16 N6 O7 S | InChI=1S/C10H16N6O7S/c1-1 1-9(13-19)8-7-5(3-12-15(7 )2)6(4-16(8)10(17)18)14-2 3-24(20,21)22/h3,6,8,14,1 9H,4H2,1-2H3,(H,11,13)(H, 17,18)(H,20,21,22)/t6-,8- /m0/s1; TVYRNFNEBLNAMJ-XPUUQOCRSA-N |
CNC(=N/O)\[C@H]1N(C[C@H](NO[S](O)(=O)=O) c2cnn(C)c12)C(O)=O; CN/C(=N\O)/[C@@H]1c2 c(cnn2C)[C@H](CN1C(=O)O)NOS(=O)(=O)O; CN C(=NO)[CH]1N(C[CH](NO[S](O)(=O)=O)c2cnn( C)c12)C(O)=O; c12cnn(C)c1C(C(\NC)=N\O)N( C(=O)O)CC2NOS(=O)(O)=O; CNC(=NO)C1c2c(cn n2C)C(CN1C(=O)O)NOS(=O)(=O)O |
ETX0462 (Bound form); (4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid |
| 40768 | VMN | 1 | C12 H10 Cl N O2 | InChI=1S/C12H10ClNO2/c13- 10-3-1-9(2-4-10)8-14-6-5- 11(15)7-12(14)16/h1-7,15H ,8H2; BQQOYSQBBQLOAB-UHFFFAOYSA-N |
OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1; Clc1ccc( cc1)CN1C=CC(O)=CC1=O; c1cc(ccc1CN2C=CC(= CC2=O)O)Cl |
1-[(4-chlorophenyl)methyl]-4-hydroxypyridin-2(1H)-one |
| 40769 | VMO | 2 | C6 H13 N O3 | InChI=1S/C6H13NO3/c1-7-2- 5(9)6(10)4(7)3-8/h4-6,8-1 0H,2-3H2,1H3/t4-,5-,6+/m1 /s1; UBVOJPDDTVFNFJ-PBXRRBTRSA-N |
CN1CC(C(C1CO)O)O; CN1C[C@H]([C@H]([C@H]1 CO)O)O; CN1C[C@@H](O)[C@@H](O)[C@H]1CO; CN1C[CH](O)[CH](O)[CH]1CO |
(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol |
| 40770 | VMP CHEMBL490001 ZINC000045506153 |
2 | C18 H20 N2 O7 | InChI=1S/C18H20N2O7/c21-8 -12-13(22)14(23)15(24)17( 27-12)20-18(26)19-16(25)1 1-6-5-9-3-1-2-4-10(9)7-11 /h1-7,12-15,17,21-24H,8H2 ,(H2,19,20,25,26)/t12-,13 -,14+,15-,17-/m1/s1; CWTXJPICSREUOK-OWVAZHOYSA-N |
OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc3ccccc3 c2)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1OC( C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2cc3; OC[ CH]1O[CH](NC(=O)NC(=O)c2ccc3ccccc3c2)[CH ](O)[CH](O)[CH]1O; c1ccc2cc(ccc2c1)C(=O) NC(=O)NC3C(C(C(C(O3)CO)O)O)O; c1ccc2cc(c cc2c1)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@ @H]([C@H](O3)CO)O)O)O |
N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide |
| 40771 | VMQ | 2 | C25 H18 F9 N3 O2 | InChI=1S/C25H18F9N3O2/c1- 37(2)22(39)20(14-9-16(24( 29,30)31)11-17(10-14)25(3 2,33)34)36-21(38)19-12-35 -8-7-18(19)13-3-5-15(6-4- 13)23(26,27)28/h3-12,20H, 1-2H3,(H,36,38)/t20-/m0/s 1; DCMIBXDFFZEPBX-FQEVSTJZSA-N |
CN(C)C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F )NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F; CN(C) C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F) (F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; CN(C) C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F )F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; O=C(NC( c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C) c1cnccc1c1ccc(cc1)C(F)(F)F; CN(C)C(=O)[C @H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)c 2cnccc2c3ccc(cc3)C(F)(F)F |
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
| 40772 | VMR | 1 | C16 H15 Cl N2 O | InChI=1S/C16H15ClN2O/c17- 13-4-6-14(7-5-13)20-15-3- 1-2-11(8-15)12-9-16(18)19 -10-12/h1-8,12H,9-10H2,(H 2,18,19)/t12-/m0/s1; YHXWMEXRFSXVKK-LBPRGKRZSA-N |
Clc1ccc(Oc2cccc(c2)[C@@H]3CNC(=N)C3)cc1; c1cc(cc(c1)Oc2ccc(cc2)Cl)C3CC(=N)NC3; C lc1ccc(Oc2cccc(c2)[CH]3CNC(=N)C3)cc1; [H ]/N=C\1/C[C@@H](CN1)c2cccc(c2)Oc3ccc(cc3 )Cl |
(4~{R})-4-[3-(4-chloranylphenoxy)phenyl]pyrrolidin-2-imine |
| 40773 | VMS CHEMBL1163084 ZINC000016051621 |
1 | C15 H23 N7 O7 S | InChI=1S/C15H23N7O7S/c1-6 (2)8(16)14(25)21-30(26,27 )28-3-7-10(23)11(24)15(29 -7)22-5-20-9-12(17)18-4-1 9-13(9)22/h4-8,10-11,15,2 3-24H,3,16H2,1-2H3,(H,21, 25)(H2,17,18,19)/t7-,8+,1 0-,11-,15-/m1/s1; TXCZGHBHNXNXMA-CYUGOOACSA-N |
CC(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc 3c2ncnc3N)O)O)N; O=C(NS(=O)(=O)OCC3OC(n2 cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C; CC(C)[ C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H ]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; CC(C)[ C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([ C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CC(C)[ CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH] (O)[CH]1O)n2cnc3c(N)ncnc23 |
5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE |
| 40774 | VMT CHEMBL476516 ZINC000000406936 |
3 | C8 H10 Br N | InChI=1S/C8H10BrN/c9-8-3- 1-7(2-4-8)5-6-10/h1-4H,5- 6,10H2; ZSZCXAOQVBEPME-UHFFFAOYSA-N |
NCCc1ccc(Br)cc1; c1cc(ccc1CCN)Br | 2-(4-bromophenyl)ethanamine; 4-Bromophenethylamine |
| 40775 | VMV ZINC000040917430 |
1 | C20 H25 N7 O5 | InChI=1S/C20H25N7O5/c21-1 7-16-13(26-20(22)27-17)6- 5-12(24-16)9-23-11-3-1-10 (2-4-11)18(30)25-14(19(31 )32)7-8-15(28)29/h1-4,12, 14,23-24H,5-9H2,(H,25,30) (H,28,29)(H,31,32)(H4,21, 22,26,27)/t12-,14-/m0/s1; NJZPEYYRVZHUEO-JSGCOSHPSA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC [C@@H]2CCc3c(c(nc(n3)N)N)N2; Nc1nc(N)c2N [C@@H](CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](C CC(O)=O)C(O)=O; c1cc(ccc1C(=O)NC(CCC(=O) O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N)N2; Nc1nc (N)c2N[CH](CCc2n1)CNc3ccc(cc3)C(=O)N[CH] (CCC(O)=O)C(O)=O; c2(N)nc3CCC(CNc1ccc(C( NC(C(O)=O)CCC(O)=O)=O)cc1)Nc3c(n2)N |
N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid |
| 40776 | VMW | 2 | C25 H21 F6 N3 O2 | InChI=1S/C25H21F6N3O2/c1- 14-10-16(12-18(11-14)25(2 9,30)31)21(23(36)34(2)3)3 3-22(35)20-13-32-9-8-19(2 0)15-4-6-17(7-5-15)24(26, 27)28/h4-13,21H,1-3H3,(H, 33,35)/t21-/m0/s1; KPDNRBOZALCFHR-NRFANRHFSA-N |
Cc1cc(cc(c1)C(F)(F)F)C(C(=O)N(C)C)NC(=O) c2cnccc2c3ccc(cc3)C(F)(F)F; CN(C)C(=O)[C H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc (C)cc(c3)C(F)(F)F; CN(C)C(=O)[C@@H](NC(= O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(C)cc(c 3)C(F)(F)F; O=C(NC(c1cc(C)cc(c1)C(F)(F)F )C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F; Cc1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)N(C)C)N C(=O)c2cnccc2c3ccc(cc3)C(F)(F)F |
N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
| 40777 | VMX ZINC000058638696 |
3 | C13 H21 N7 O5 S | InChI=1S/C13H21N7O5S/c14- 2-1-3-26(23,24)19-4-7-9(2 1)10(22)13(25-7)20-6-18-8 -11(15)16-5-17-12(8)20/h5 -7,9-10,13,19,21-22H,1-4, 14H2,(H2,15,16,17)/t7-,9- ,10-,13-/m1/s1; GCNSCCULRVBOML-QYVSTXNMSA-N |
NCCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1 O)n2cnc3c(N)ncnc23; NCCC[S](=O)(=O)NC[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn c23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@ H]([C@H](O3)CNS(=O)(=O)CCCN)O)O)N; c1nc( c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)CCCN) O)O)N |
5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine |
| 40778 | VMY CHEMBL3088172 ZINC000095921165 |
6 | C18 H16 F2 N6 O S2 | InChI=1S/C18H16F2N6OS2/c1 -10-9-28-15(21-10)18(2,27 )16-23-24-17(29-16)22-14- 6-7-26(25-14)8-11-12(19)4 -3-5-13(11)20/h3-7,9,27H, 8H2,1-2H3,(H,22,24,25)/t1 8-/m0/s1; UXRSVTXAGGLLHU-SFHVURJKSA-N |
Cc1csc(n1)[C](C)(O)c2sc(Nc3ccn(Cc4c(F)cc cc4F)n3)nn2; Fc1cccc(F)c1Cn4nc(Nc2nnc(s2 )C(O)(c3nc(cs3)C)C)cc4; Cc1csc(n1)[C@@]( C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O; C c1csc(n1)C(C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cc cc4F)F)O; Cc1csc(n1)[C@](C)(O)c2sc(Nc3cc n(Cc4c(F)cccc4F)n3)nn2 |
(1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL |
| 40779 | VMZ | 2 | C27 H33 Cl N6 O | InChI=1S/C27H33ClN6O/c1-1 9(35)33-14-16-34(17-15-33 )22-8-9-23-24(18-22)31-26 (32-25(23)30-13-12-29)27( 10-2-3-11-27)20-4-6-21(28 )7-5-20/h4-9,18H,2-3,10-1 7,29H2,1H3,(H,30,31,32); QNLFBABAPIXMQM-UHFFFAOYSA-N |
CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4 (CCCC4)c5ccc(Cl)cc5; CC(=O)N1CCN(CC1)c2c cc3c(c2)nc(nc3NCCN)C4(CCCC4)c5ccc(cc5)Cl |
1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone |
| 40780 | VN0 | 2 | C7 H16 N2 O3 | InChI=1S/C7H16N2O3/c1-8-2 -4-6(11)7(12)5(3-10)9-4/h 4-12H,2-3H2,1H3/t4-,5-,6- ,7+/m1/s1; LPOCSFFEUYJDFL-GBNDHIKLSA-N |
CNC[CH]1N[CH](CO)[CH](O)[CH]1O; CNC[C@H] 1N[C@H](CO)[C@H](O)[C@@H]1O; CNCC1C(C(C( N1)CO)O)O; CNC[C@@H]1[C@H]([C@H]([C@H](N 1)CO)O)O |
(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(methylaminomethyl)pyrrolidine-3,4-diol |
| 40781 | VN1 | 8 | C22 H33 N9 O2 | InChI=1S/C22H33N9O2/c1-4- 15(2)21(18-13-30(28-27-18 )10-6-5-9-23)31-12-17(26- 29-31)14-33-19-8-7-16(22( 24)25)11-20(19)32-3/h7-8, 11-13,15,21H,4-6,9-10,14, 23H2,1-3H3,(H3,24,25)/t15 -,21-/m0/s1; DNIWQYWTKVVYDZ-BTYIYWSLSA-N |
CCC(C)C(c1cn(nn1)CCCCN)n2cc(nn2)COc3ccc( cc3OC)C(=N)N; [H]/N=C(\c1ccc(c(c1)OC)OCc 2cn(nn2)[C@H](c3cn(nn3)CCCCN)[C@@H](C)CC )/N; CC(C(c1cn(CCCCN)nn1)n2cc(nn2)COc3c( cc(/C(N)=N)cc3)OC)CC; CC[C@H](C)[C@H](n1 cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)n n3; CC[CH](C)[CH](n1cc(COc2ccc(cc2OC)C(N )=N)nn1)c3cn(CCCCN)nn3 |
4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide |
| 40782 | VN2 | 2 | C34 H21 F9 N4 O2 | InChI=1S/C34H21F9N4O2/c35 -32(36,37)22-8-4-19(5-9-2 2)25-12-14-44-17-27(25)30 (48)47-29(21-2-1-3-24(16- 21)34(41,42)43)31(49)46-2 8-18-45-15-13-26(28)20-6- 10-23(11-7-20)33(38,39)40 /h1-18,29H,(H,46,49)(H,47 ,48)/t29-/m0/s1; BXBAJPGXWPVCNU-LJAQVGFWSA-N |
O=C(Nc1cnccc1c1ccc(cc1)C(F)(F)F)C(NC(=O) c1cnccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F )(F)F; c1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)N c2cnccc2c3ccc(cc3)C(F)(F)F)NC(=O)c4cnccc 4c5ccc(cc5)C(F)(F)F; FC(F)(F)c1ccc(cc1)c 2ccncc2NC(=O)[C@@H](NC(=O)c3cnccc3c4ccc( cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F; c1cc(cc (c1)C(F)(F)F)C(C(=O)Nc2cnccc2c3ccc(cc3)C (F)(F)F)NC(=O)c4cnccc4c5ccc(cc5)C(F)(F)F ; FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[CH](N C(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c 5)C(F)(F)F |
N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
| 40783 | VN3 | 6 | O3 V | InChI=1S/3O.V/q;;;-1; YTVPPYMZCLYRBX-UHFFFAOYSA-N |
O=[V-](=O)=O | VANADATE ION; METAVANADATE |
| 40784 | VN4 | 29 | O3 V | InChI=1S/3O.V/q;;-1;; ALTWGIIQPLQAAM-UHFFFAOYSA-N |
[O-][V](=O)=O | oxido(dioxo)vanadium |
| 40785 | VN5 | 1 | C25 H32 N6 O | InChI=1S/C25H32N6O/c1-30- 13-15-31(16-14-30)19-5-8- 21-22(17-19)28-24(29-23(2 1)27-12-11-26)25(9-10-25) 18-3-6-20(32-2)7-4-18/h3- 8,17H,9-16,26H2,1-2H3,(H, 27,28,29); XTLPTSDXAUSHCD-UHFFFAOYSA-N |
COc1ccc(cc1)C2(CC2)c3nc(NCCN)c4ccc(cc4n3 )N5CCN(C)CC5; CN1CCN(CC1)c2ccc3c(c2)nc(n c3NCCN)C4(CC4)c5ccc(cc5)OC |
~{N}'-[2-[1-(4-methoxyphenyl)cyclopropyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-diamine |
| 40786 | VN6 | 1 | C30 H37 N9 O5 S2 | InChI=1S/C30H37N9O5S2/c1- 21-14-25(17-32)35-30(33-2 1)38-10-12-39(13-11-38)46 (43,44)26-7-5-24(6-8-26)3 4-29(40)27-15-22(18-37-19 -23(16-31)20-37)4-9-28(27 )36(2)45(3,41)42/h4-9,14- 15,23H,10-13,16,18-20,31H 2,1-3H3,(H,34,40); YZXAAZBUIFNWLC-UHFFFAOYSA-N |
CN(c1ccc(CN2CC(CN)C2)cc1C(=O)Nc3ccc(cc3) [S](=O)(=O)N4CCN(CC4)c5nc(C)cc(n5)C#N)[S ](C)(=O)=O; Cc1cc(nc(n1)N2CCN(CC2)S(=O)( =O)c3ccc(cc3)NC(=O)c4cc(ccc4N(C)S(=O)(=O )C)CN5CC(C5)CN)C#N |
5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide |
| 40787 | VN8 | 2 | C23 H25 Cl2 N3 O2 | InChI=1S/C23H25Cl2N3O2/c1 -26-19-8-9-28(14-16-10-17 (24)13-18(25)11-16)21(19) 23(30)27(2)20(22(26)29)12 -15-6-4-3-5-7-15/h3-7,10- 11,13,19-21H,8-9,12,14H2, 1-2H3/t19-,20+,21+/m1/s1; MWJQVEWYXAWYBM-HKBOAZHASA-N |
CN1[C@@H]2CCN(Cc3cc(Cl)cc(Cl)c3)[C@@H]2C (=O)N(C)[C@@H](Cc4ccccc4)C1=O; CN1C2CCN( C2C(=O)N(C(C1=O)Cc3ccccc3)C)Cc4cc(cc(c4) Cl)Cl; CN1[CH]2CCN(Cc3cc(Cl)cc(Cl)c3)[CH ]2C(=O)N(C)[CH](Cc4ccccc4)C1=O; Clc1cc(c c(Cl)c1)CN1CCC2N(C)C(=O)C(Cc3ccccc3)N(C) C(=O)C21; CN1[C@@H]2CCN([C@@H]2C(=O)N([C @H](C1=O)Cc3ccccc3)C)Cc4cc(cc(c4)Cl)Cl |
(3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione |
| 40788 | VN9 | 2 | C9 H9 N O | InChI=1S/C9H9NO/c11-9-6-5 -7-3-1-2-4-8(7)10-9/h1-4H ,5-6H2,(H,10,11); TZOYXRMEFDYWDQ-UHFFFAOYSA-N |
O=C1CCc2ccccc2N1; c1ccc2c(c1)CCC(=O)N2 | 3,4-dihydro-1~{H}-quinolin-2-one |
| 40789 | VNB | 2 | C8 H18 N2 O3 | InChI=1S/C8H18N2O3/c1-10( 2)3-5-7(12)8(13)6(4-11)9- 5/h5-9,11-13H,3-4H2,1-2H3 /t5-,6-,7-,8+/m1/s1; UTJUIABWRUKQDR-XUTVFYLZSA-N |
CN(C)C[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O ; CN(C)C[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O ; CN(C)C[CH]1N[CH](CO)[CH](O)[CH]1O; CN( C)CC1C(C(C(N1)CO)O)O |
(2~{R},3~{R},4~{S},5~{R})-2-[(dimethylamino)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol |
| 40790 | VNC ZINC000006734240 |
1 | C10 H13 N O4 S | InChI=1S/C10H13NO4S/c1-11 (8-10(12)15-2)16(13,14)9- 6-4-3-5-7-9/h3-7H,8H2,1-2 H3; LGGYBAUTKKAFGO-UHFFFAOYSA-N |
O=S(=O)(N(C)CC(=O)OC)c1ccccc1; CN(CC(=O) OC)S(=O)(=O)c1ccccc1; COC(=O)CN(C)[S](=O )(=O)c1ccccc1 |
methyl N-(benzenesulfonyl)-N-methylglycinate |
| 40791 | VND CHEMBL5190093 |
4 | C11 H23 N O5 | InChI=1S/C11H23NO5/c1-2-3 -4-12-7-5-11(17,6-13)10(1 6)9(15)8(7)14/h7-10,12-17 H,2-6H2,1H3/t7-,8-,9+,10- ,11-/m0/s1; OSBGPDPUURWCPT-HHKYUTTNSA-N |
CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O) [C@H]1O; N(C1CC(C(C(C1O)O)O)(CO)O)CCCC; CCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O )O)(CO)O; CCCCNC1CC(C(C(C1O)O)O)(CO)O; C CCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O |
(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| 40792 | VNE | 1 | C12 H11 N O2 | InChI=1S/C12H11NO2/c1-15- 11-6-4-5-10(9-11)12(14)13 -7-2-3-8-13/h2-9H,1H3; ZOOZENPHQZOTKS-UHFFFAOYSA-N |
COc1cccc(c1)C(=O)n2cccc2 | (3-methoxyphenyl)-pyrrol-1-yl-methanone |
| 40793 | VNF CHEMBL1236676 ZINC000034629627 |
1 | C24 H20 Cl N3 O | InChI=1S/C24H20ClN3O/c25- 22-12-10-19(11-13-22)18-6 -8-21(9-7-18)24(29)27-23( 16-28-15-14-26-17-28)20-4 -2-1-3-5-20/h1-15,17,23H, 16H2,(H,27,29)/t23-/m0/s1; CIFIVCCKVZFJFT-QHCPKHFHSA-N |
c1ccc(cc1)[C@H](Cn2ccnc2)NC(=O)c3ccc(cc3 )c4ccc(cc4)Cl; Clc1ccc(cc1)c2ccc(cc2)C(= O)N[C@@H](Cn3ccnc3)c4ccccc4; c1ccc(cc1)C (Cn2ccnc2)NC(=O)c3ccc(cc3)c4ccc(cc4)Cl; Clc1ccc(cc1)c2ccc(cc2)C(=O)N[CH](Cn3ccnc 3)c4ccccc4 |
4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide |
| 40794 | VNG | 1 | C15 H12 N4 O2 S | InChI=1S/C15H12N4O2S/c20- 15(9-1-2-9)18-13-7-10(5-6 -16-13)11-3-4-12(22-11)14 -17-8-21-19-14/h3-9H,1-2H 2,(H,16,18,20); MRPLZYZSVZVELT-UHFFFAOYSA-N |
O=C(Nc1cc(ccn1)c2sc(cc2)c3nocn3)C4CC4; c 1cc(sc1c2ccnc(c2)NC(=O)C3CC3)c4ncon4 |
N-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide |
| 40795 | VNI CHEMBL1236677 ZINC000058655680 |
6 | C26 H19 Cl2 N5 O2 | InChI=1S/C26H19Cl2N5O2/c2 7-20-10-11-21(22(28)14-20 )23(15-33-13-12-29-16-33) 30-24(34)17-6-8-19(9-7-17 )26-32-31-25(35-26)18-4-2 -1-3-5-18/h1-14,16,23H,15 H2,(H,30,34)/t23-/m0/s1; CJPLMXOWZZCYHJ-QHCPKHFHSA-N |
c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4 ccnc4)c5ccc(cc5Cl)Cl; Clc1ccc([CH](Cn2cc nc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c( Cl)c1; c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O )N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl; Clc1cc c([C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn 4)c5ccccc5)c(Cl)c1; Clc1ccc(c(Cl)c1)C(NC (=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ccnc5 |
N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide |
| 40796 | VNJ CHEMBL2251601 ZINC000000164490 |
2 | C8 H9 N O | InChI=1S/C8H9NO/c1-6(10)7 -4-2-3-5-8(7)9/h2-5H,9H2, 1H3; GTDQGKWDWVUKTI-UHFFFAOYSA-N |
O=C(c1ccccc1N)C; CC(=O)c1ccccc1N | 2-aminoacetophenone |
| 40797 | VNK ZINC000098209530 |
6 | C27 H52 N4 O5 | InChI=1S/C27H52N4O5/c1-10 -11-12-13-22(32)30-24(18( 4)5)27(36)28-20(14-15-23( 33)31(8)9)26(35)29-21(16- 17(2)3)25(34)19(6)7/h17-2 1,24-25,34H,10-16H2,1-9H3 ,(H,28,36)(H,29,35)(H,30, 32)/t20-,21-,24-,25-/m0/s 1; NHNWMUWCUHYJIR-NBMBROAQSA-N |
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC (=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C (C)C; CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@ H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H ](C(C)C)O; CCCCCC(=O)N[CH](C(C)C)C(=O)N[ CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH]( O)C(C)C; CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC( =O)N(C)C)C(=O)NC(CC(C)C)C(C(C)C)O; O=C(N C(CC(C)C)C(O)C(C)C)C(NC(=O)C(NC(=O)CCCCC )C(C)C)CCC(=O)N(C)C |
N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide; vinylketone carmaphycin analogue VNK1, double bound form |
| 40798 | VNL DB02130 |
42 | C8 H7 O4 | InChI=1S/C8H8O4/c1-12-7-4 -5(8(10)11)2-3-6(7)9/h2-4 ,9H,1H3,(H,10,11)/p-1; WKOLLVMJNQIZCI-UHFFFAOYSA-M |
[O-]C(=O)c1cc(OC)c(O)cc1; COc1cc(ccc1O)C (=O)[O-]; COc1cc(ccc1O)C([O-])=O |
4-HYDROXY-3-METHOXYBENZOATE; vanillate |
| 40799 | VNM | 1 | C30 H38 N9 O13 P | InChI=1S/C30H38N9O13P/c31 -25-24-18(35-29(32)36-25) 6-5-17(10-33-16-3-1-14(2- 4-16)26(43)34-19(28(45)46 )7-8-23(41)42)38(24)11-15 -12-39(30(47)37-27(15)44) 22-9-20(40)21(52-22)13-51 -53(48,49)50/h1-4,12,17,1 9-22,33,40H,5-11,13H2,(H, 34,43)(H,41,42)(H,45,46)( H,37,44,47)(H2,48,49,50)( H4,31,32,35,36)/t17-,19-, 20-,21+,22+/m0/s1; OYTZJQBUPHBEFY-GLOJMNGXSA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC [C@@H]2CCc3c(c(nc(n3)N)N)N2CC4=CN(C(=O)N C4=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O) O; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2 CCc3c(c(nc(n3)N)N)N2CC4=CN(C(=O)NC4=O)C5 CC(C(O5)COP(=O)(O)O)O; C1(=O)N(C=C(C(N1) =O)CN2c4c(N)nc(nc4CCC2CNc3ccc(C(NC(C(=O) O)CCC(O)=O)=O)cc3)N)C5CC(O)C(COP(O)(=O)O )O5; Nc1nc(N)c2N(CC3=CN([CH]4C[CH](O)[CH ](CO[P](O)(O)=O)O4)C(=O)NC3=O)[CH](CCc2n 1)CNc5ccc(cc5)C(=O)N[CH](CCC(O)=O)C(O)=O ; Nc1nc(N)c2N(CC3=CN([C@H]4C[C@H](O)[C@@ H](CO[P](O)(O)=O)O4)C(=O)NC3=O)[C@@H](CC c2n1)CNc5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C (O)=O |
(2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name) |
| 40800 | VNN ZINC000016580790 |
2 | C11 H16 N2 O S | InChI=1S/C11H16N2OS/c1-9- 7-10(8-15-9)11(14)13-5-3- 12(2)4-6-13/h7-8H,3-6H2,1 -2H3; SXUGOFSFLSCLEM-UHFFFAOYSA-N |
Cc1cc(cs1)C(=O)N1CCN(C)CC1; Cc1cc(cs1)C( =O)N2CCN(CC2)C; CN1CCN(CC1)C(=O)c2csc(C) c2 |
(4-methylpiperazin-1-yl)(5-methylthiophen-3-yl)methanone |