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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 45201 | VXH CHEMBL4438353 ZINC000006172562 |
7 | C5 H5 N O3 S | InChI=1S/C5H5NO3S/c7-10(8 ,9)5-2-1-3-6-4-5/h1-4H,(H ,7,8,9); DVECLMOWYVDJRM-UHFFFAOYSA-N |
c1cc(cnc1)S(=O)(=O)O; O[S](=O)(=O)c1cccn c1 |
pyridine-3-sulfonic acid |
| 45202 | VXI CHEMBL1436376 DB20039 ZINC000013829377 |
4 | C28 H38 N2 O5 | InChI=1S/C28H38N2O5/c1-32 -24-8-7-20(14-25(24)33-2) 9-12-29-11-5-6-21(18-29)1 9-30-13-10-22-15-26(34-3) 27(35-4)16-23(22)17-28(30 )31/h7-8,14-16,21H,5-6,9- 13,17-19H2,1-4H3/t21-/m0/ s1; OBUFMJDDZTXJPY-NRFANRHFSA-N |
COc1ccc(CCN2CCC[CH](C2)CN3CCc4cc(OC)c(OC )cc4CC3=O)cc1OC; COc1ccc(CCN2CCC[C@@H](C 2)CN3CCc4cc(OC)c(OC)cc4CC3=O)cc1OC; COc1 ccc(cc1OC)CCN2CCCC(C2)CN3CCc4cc(c(cc4CC3 =O)OC)OC; COc1ccc(cc1OC)CCN2CCC[C@@H](C2 )CN3CCc4cc(c(cc4CC3=O)OC)OC |
3-[[(3~{S})-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1~{H}-3-benzazepin-4-one; Cilobradine |
| 45203 | VXJ CHEMBL4746301 |
9 | C19 H16 Cl F N4 O | InChI=1S/C19H16ClFN4O/c20 -15-10-13(6-7-16(15)21)22 -19(26)25-9-8-17-14(11-25 )18(24-23-17)12-4-2-1-3-5 -12/h1-7,10H,8-9,11H2,(H, 22,26)(H,23,24); KJJIMZOASWDMDJ-UHFFFAOYSA-N |
c1ccc(cc1)c2c3c(n[nH]2)CCN(C3)C(=O)Nc4cc c(c(c4)Cl)F; Fc1ccc(NC(=O)N2CCc3n[nH]c(c 3C2)c4ccccc4)cc1Cl; c1c(c(cc(c1)NC(=O)N2 Cc3c(CC2)nnc3c4ccccc4)Cl)F |
N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide |
| 45204 | VXK | 1 | C8 H10 Br N O S | InChI=1S/C8H10BrNOS/c1-2- 3-10-8(11)6-4-7(9)12-5-6/ h4-5H,2-3H2,1H3,(H,10,11); WVFORFDVRAXIRI-UHFFFAOYSA-N |
O=C(NCCC)c1csc(Br)c1; CCCNC(=O)c1cc(sc1) Br; CCCNC(=O)c1csc(Br)c1 |
5-bromo-N-propylthiophene-3-carboxamide |
| 45205 | VXL CHEMBL3426618 ZINC000230458957 |
2 | C31 H43 N3 O10 S | InChI=1S/C31H43N3O10S/c1- 20(2)15-34(45(38,39)23-12 -10-22(40-4)11-13-23)16-2 5(35)24(14-21-8-6-5-7-9-2 1)33-31(37)44-27-18-43-30 -29(27)26(17-42-30)41-19- 28(36)32-3/h5-13,20,24-27 ,29-30,35H,14-19H2,1-4H3, (H,32,36)(H,33,37)/t24-,2 5+,26-,27-,29-,30+/m0/s1; RKOIHQGLQXEINT-RUVRZYSVSA-N |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C( CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc(cc4)OC; O =S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(= O)OC2C3C(OCC(=O)NC)COC3OC2)Cc4ccccc4; CC (C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H ]2CO[C@@H]3[C@H]2[C@H](CO3)OCC(=O)NC)O)S (=O)(=O)c4ccc(cc4)OC; CNC(=O)CO[C@H]1CO[ C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C @H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4) [C@H]12; CNC(=O)CO[CH]1CO[CH]2OC[CH](OC( =O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S]( =O)(=O)c4ccc(OC)cc4)[CH]12 |
(3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| 45206 | VXM | 14 | C15 H11 F N2 O3 | InChI=1S/C15H11FN2O3/c16- 9-4-5-12(19)8(6-9)7-17-11 -3-1-2-10-13(11)15(21)18- 14(10)20/h1-6,17,19H,7H2, (H,18,20,21); KOZDXWZBBVAXGG-UHFFFAOYSA-N |
c1cc2c(c(c1)NCc3cc(ccc3O)F)C(=O)NC2=O; O c1ccc(F)cc1CNc2cccc3C(=O)NC(=O)c23; C1(N C(c2c1cccc2NCc3cc(F)ccc3O)=O)=O |
4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione |
| 45207 | VXN CHEMBL1224628 ZINC000001700242 |
6 | C6 H5 Cl O3 S | InChI=1S/C6H5ClO3S/c7-5-1 -3-6(4-2-5)11(8,9)10/h1-4 H,(H,8,9,10); RJWBTWIBUIGANW-UHFFFAOYSA-N |
O[S](=O)(=O)c1ccc(Cl)cc1; c1cc(ccc1S(=O) (=O)O)Cl |
4-chloranylbenzenesulfonic acid |
| 45208 | VXO ZINC000095920997 |
3 | C25 H28 N2 O5 | InChI=1S/C25H28N2O5/c1-15 (2)9-16(10-17-7-8-21-24(3 2-14-31-21)23(17)25(29)30 )12-27-22(28)11-18-13-26- 20-6-4-3-5-19(18)20/h3-8, 13,15-16,26H,9-12,14H2,1- 2H3,(H,27,28)(H,29,30)/t1 6-/m0/s1; MHGZHTDTSPSYHZ-INIZCTEOSA-N |
CC(C)C[CH](CNC(=O)Cc1c[nH]c2ccccc12)Cc3c cc4OCOc4c3C(O)=O; O=C(O)c1c(ccc2OCOc12)C C(CC(C)C)CNC(=O)Cc4c3ccccc3nc4; CC(C)CC( Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4 c3cccc4; CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O) OCO2)CNC(=O)Cc3c[nH]c4c3cccc4; CC(C)C[C@ H](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4 c3C(O)=O |
5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid |
| 45209 | VXP | 10 | C15 H11 Cl N2 O3 | InChI=1S/C15H11ClN2O3/c16 -9-4-8(5-10(19)6-9)7-17-1 2-3-1-2-11-13(12)15(21)18 -14(11)20/h1-6,17,19H,7H2 ,(H,18,20,21); FVZAQJMHARITOQ-UHFFFAOYSA-N |
c1cc2c(c(c1)NCc3cc(cc(c3)Cl)O)C(=O)NC2=O ; Oc1cc(Cl)cc(CNc2cccc3C(=O)NC(=O)c23)c1 ; c1c(cc(O)cc1CNc3cccc2C(NC(=O)c23)=O)Cl |
4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione |
| 45210 | VXQ ZINC000000158517 |
2 | C9 H11 N O | InChI=1S/C9H11NO/c10-6-7- 1-2-9-8(5-7)3-4-11-9/h1-2 ,5H,3-4,6,10H2; WQXWNTPLZFVZNX-UHFFFAOYSA-N |
NCc1ccc2OCCc2c1; c1cc2c(cc1CN)CCO2; O2c1 ccc(cc1CC2)CN |
1-(2,3-dihydro-1-benzofuran-5-yl)methanamine |
| 45211 | VXR CHEMBL234569 DB08710 ZINC000028816704 |
2 | C18 H15 F N6 O2 S | InChI=1S/C18H15FN6O2S/c1- 2-12-7-8-13(27-12)9-14-17 (26)21-18(28-14)20-15(16- 22-24-25-23-16)10-3-5-11( 19)6-4-10/h3-9,15H,2H2,1H 3,(H,20,21,26)(H,22,23,24 ,25)/b14-9-/t15-/m0/s1; BKZOQCGDCHOGOQ-MZLJFPOFSA-N |
CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3 ccc(cc3)F)c4[nH]nnn4; CCc1oc(cc1)C=C2SC( =NC2=O)N[CH](c3[nH]nnn3)c4ccc(F)cc4; CCc 1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)c 4[nH]nnn4; Fc1ccc(cc1)C(c2nnnn2)NC3=NC(= O)C(\S3)=C\c4oc(cc4)CC; CCc1oc(cc1)\C=C2 /SC(=NC2=O)N[C@H](c3[nH]nnn3)c4ccc(F)cc4 |
(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE |
| 45212 | VXS | 19 | C17 H16 N2 O3 | InChI=1S/C17H16N2O3/c20-1 4-9-2-1-5-11(14)6-4-10-18 -13-8-3-7-12-15(13)17(22) 19-16(12)21/h1-3,5,7-9,18 ,20H,4,6,10H2,(H,19,21,22 ); SNSQGKXXZRXXJB-UHFFFAOYSA-N |
Oc1ccccc1CCCNc2cccc3C(=O)NC(=O)c23; C(c1 c(cccc1)O)CCNc3cccc2C(=O)NC(c23)=O; c1cc c(c(c1)CCCNc2cccc3c2C(=O)NC3=O)O |
4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione |
| 45213 | VXT | 2 | C61 H108 N16 O16 | InChI=1S/C61H108N16O16/c7 8-33-49-57(86)53(82)29-70 (49)17-9-1-5-13-21-74-26- 45(63-67-74)37-90-41-61(4 2-91-38-46-27-75(68-64-46 )22-14-6-2-10-18-71-30-54 (83)58(87)50(71)34-79,43- 92-39-47-28-76(69-65-47)2 3-15-7-3-11-19-72-31-55(8 4)59(88)51(72)35-80)44-93 -40-48-25-62-66-77(48)24- 16-8-4-12-20-73-32-56(85) 60(89)52(73)36-81/h25-28, 49-60,78-89H,1-24,29-44H2 /t49?,50?,51?,52-,53?,54? ,55?,56-,57?,58?,59?,60+, 61?/m0/s1; BABIPLNVVXCNQC-AMTCWONISA-N |
OCC1C(O)C(O)CN1CCCCCCn2cc(COCC(COCc3cn(C CCCCCN4CC(O)C(O)C4CO)nn3)(COCc5cn(CCCCCC N6CC(O)C(O)C6CO)nn5)COCc7cnnn7CCCCCCN8C[ C@H](O)[C@H](O)[C@@H]8CO)nn2; c1c(n(nn1) CCCCCCN2CC(C(C2CO)O)O)COCC(COCc3cn(nn3)C CCCCCN4CC(C(C4CO)O)O)(COCc5cn(nn5)CCCCCC N6CC(C(C6CO)O)O)COCc7cn(nn7)CCCCCCN8CC(C (C8CO)O)O; OCC1C(O)C(O)CN1CCCCCCn2cc(COC C(COCc3cn(CCCCCCN4CC(O)C(O)C4CO)nn3)(COC c5cn(CCCCCCN6CC(O)C(O)C6CO)nn5)COCc7cnnn 7CCCCCCN8C[CH](O)[CH](O)[CH]8CO)nn2; c1c (n(nn1)CCCCCCN2C[C@@H]([C@@H]([C@@H]2CO) O)O)COCC(COCc3cn(nn3)CCCCCCN4CC(C(C4CO)O )O)(COCc5cn(nn5)CCCCCCN6CC(C(C6CO)O)O)CO Cc7cn(nn7)CCCCCCN8CC(C(C8CO)O)O |
2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol |
| 45214 | VXU CHEMBL4516096 ZINC000002540083 |
1 | C10 H13 N O2 | InChI=1S/C10H13NO2/c11-7- 8-3-1-4-9-10(8)13-6-2-5-1 2-9/h1,3-4H,2,5-7,11H2; ZXJOKQNPRXXPJT-UHFFFAOYSA-N |
NCc1cccc2OCCCOc12; O1c2c(OCCC1)cccc2CN; c1cc(c2c(c1)OCCCO2)CN |
3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine; CC00413 |
| 45215 | VXV | 19 | C17 H15 Cl N2 O3 | InChI=1S/C17H15ClN2O3/c18 -11-7-10(8-12(21)9-11)3-2 -6-19-14-5-1-4-13-15(14)1 7(23)20-16(13)22/h1,4-5,7 -9,19,21H,2-3,6H2,(H,20,2 2,23); BCBHSHIOMUVWNJ-UHFFFAOYSA-N |
Oc1cc(Cl)cc(CCCNc2cccc3C(=O)NC(=O)c23)c1 ; c1cc2c(c(c1)NCCCc3cc(cc(c3)Cl)O)C(=O)N C2=O; C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3cc( cc(c3)O)Cl |
4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione |
| 45216 | VXW ZINC000006814450 |
1 | C12 H15 N O2 | InChI=1S/C12H15NO2/c1-9-3 -5-11(6-4-9)8-13-12(15)7- 10(2)14/h3-6H,7-8H2,1-2H3 ,(H,13,15); VEIYXUWSYZVVJQ-UHFFFAOYSA-N |
Cc1ccc(cc1)CNC(=O)CC(=O)C; CC(=O)CC(=O)N Cc1ccc(C)cc1 |
N-[(4-methylphenyl)methyl]-3-oxobutanamide |
| 45217 | VXX CHEMBL486214 DB08711 ZINC000000388238 |
3 | C9 H10 O4 | InChI=1S/C9H10O4/c1-12-8- 5-6(9(11)13-2)3-4-7(8)10/ h3-5,10H,1-2H3; BVWTXUYLKBHMOX-UHFFFAOYSA-N |
O=C(OC)c1cc(OC)c(O)cc1; COC(=O)c1ccc(O)c (OC)c1; COc1cc(ccc1O)C(=O)OC |
METHYL VANILLATE |
| 45218 | VXY CHEMBL4756555 |
1 | C20 H25 F3 N8 O4 | InChI=1S/C20H25F3N8O4/c21 -13(22)9-35-19(33)31-2-1- 20(10-31,11-32)29-16-14(2 3)15(12-7-25-17(24)26-8-1 2)27-18(28-16)30-3-5-34-6 -4-30/h7-8,13,32H,1-6,9-1 1H2,(H2,24,25,26)(H,27,28 ,29)/t20-/m0/s1; RTOREZYNLPQUKM-FQEVSTJZSA-N |
c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)NC4(CC N(C4)C(=O)OCC(F)F)CO)F; c1c(cnc(n1)N)c2c (c(nc(n2)N3CCOCC3)N[C@]4(CCN(C4)C(=O)OCC (F)F)CO)F; Nc1ncc(cn1)c2nc(nc(N[C]3(CO)C CN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4; Nc1ncc( cn1)c2nc(nc(N[C@@]3(CO)CCN(C3)C(=O)OCC(F )F)c2F)N4CCOCC4; c1c(cnc(n1)N)c3c(c(nc(N 2CCOCC2)n3)NC4(CCN(C(OCC(F)F)=O)C4)CO)F |
2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate |
| 45219 | VXZ ZINC000014984309 |
20 | C7 H7 N O5 S | InChI=1S/C7H7NO5S/c8-6-2- 1-4(14(11,12)13)3-5(6)7(9 )10/h1-3H,8H2,(H,9,10)(H, 11,12,13); MJNYPLCGWXFYPD-UHFFFAOYSA-N |
Nc1ccc(cc1C(O)=O)[S](O)(=O)=O; c1cc(c(cc 1S(=O)(=O)O)C(=O)O)N |
2-azanyl-5-sulfo-benzoic acid |
| 45220 | VY0 CHEMBL5562742 |
1 | C17 H19 N7 O | InChI=1S/C17H19N7O/c25-16 -13-10-14(24-23-13)21-15- 11-6-2-3-7-12(11)20-17(22 -15)19-9-5-1-4-8-18-16/h2 -3,6-7,10H,1,4-5,8-9H2,(H ,18,25)(H3,19,20,21,22,23 ,24); XBWKVZHZUZNMJE-UHFFFAOYSA-N |
O=C1NCCCCCNc2nc(Nc3cc1[nH]n3)c4ccccc4n2; c1ccc2c(c1)c3nc(n2)NCCCCCNC(=O)c4cc(n[n H]4)N3 |
macrocyclic inhibitor |
| 45221 | VY1 CHEMBL3919768 |
1 | C19 H27 N9 O3 S | InChI=1S/C19H27N9O3S/c1-2 1-32(29,30)27-4-2-14(12-2 7)28-5-3-15-16(13-10-22-1 8(20)23-11-13)24-19(25-17 (15)28)26-6-8-31-9-7-26/h 10-11,14,21H,2-9,12H2,1H3 ,(H2,20,22,23)/t14-/m0/s1; GDUURIYHJNAYDO-AWEZNQCLSA-N |
CNS(=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c 4cnc(nc4)N)N5CCOCC5; CNS(=O)(=O)N1CCC(C1 )N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5; c1c (cnc(n1)N)c5c2c(N(CC2)C3CCN(C3)S(NC)(=O) =O)nc(N4CCOCC4)n5; CN[S](=O)(=O)N1CC[CH] (C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5; CN[S](=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc 3c4cnc(N)nc4)N5CCOCC5 |
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide |
| 45222 | VY2 ZINC000005324882 |
1 | C11 H13 N O3 | InChI=1S/C11H13NO3/c1-3-1 5-11(14)10(13)12-9-6-4-5- 8(2)7-9/h4-7H,3H2,1-2H3,( H,12,13); QXPRZYLYGVIPFZ-UHFFFAOYSA-N |
CCOC(=O)C(=O)Nc1cccc(C)c1; O=C(Nc1cc(C)c cc1)C(=O)OCC; CCOC(=O)C(=O)Nc1cccc(c1)C |
ethyl (3-methylanilino)(oxo)acetate |
| 45223 | VY3 | 2 | C42 H62 Cl N7 O8 | InChI=1S/C42H62ClN7O8/c1- 33(51)45-15-21-54-23-25-5 6-27-29-58-31-30-57-28-26 -55-24-22-53-20-10-39(52) 50-18-16-49(17-19-50)36-8 -9-37-38(32-36)47-41(48-4 0(37)46-14-13-44)42(11-2- 3-12-42)34-4-6-35(43)7-5- 34/h4-9,32H,2-3,10-31,44H 2,1H3,(H,45,51)(H,46,47,4 8); DKUYAWVMZOOWFE-UHFFFAOYSA-N |
CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC 1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(C l)cc5; CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N 1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCC4) c5ccc(cc5)Cl |
~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide |
| 45224 | VY4 CHEMBL3901131 |
1 | C24 H34 N8 O3 | InChI=1S/C24H34N8O3/c1-23 (2,3)35-22(33)31-8-6-24(4 ,15-31)32-7-5-17-18(16-13 -26-20(25)27-14-16)28-21( 29-19(17)32)30-9-11-34-12 -10-30/h13-14H,5-12,15H2, 1-4H3,(H2,25,26,27)/t24-/ m0/s1; MEWKDLGRKBRJAF-DEOSSOPVSA-N |
CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N2CCc3c2nc (nc3c4cnc(N)nc4)N5CCOCC5; CC(C)(C)OC(=O) N1CC[C](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4) N5CCOCC5; CC1(CCN(C1)C(=O)OC(C)(C)C)N2CC c3c2nc(nc3c4cnc(nc4)N)N5CCOCC5; C[C@@]1( CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cn c(nc4)N)N5CCOCC5; c1c(cnc(n1)N)c5c2c(N(C C2)C3(CCN(C(OC(C)(C)C)=O)C3)C)nc(N4CCOCC 4)n5 |
tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate |
| 45225 | VY5 CHEMBL4085768 |
0 | C16 H28 N2 O11 | InChI=1S/C16H28N2O11/c1-5 (21)17-9-13(25)14(8(4-20) 27-15(9)26)29-16-10(18-6( 2)22)12(24)11(23)7(3-19)2 8-16/h7-16,19-20,23-26H,3 -4H2,1-2H3,(H,17,21)(H,18 ,22)/t7-,8-,9-,10-,11-,12 -,13-,14-,15+,16+/m1/s1; CDOJPCSDOXYJJF-JSCVLIECSA-N |
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO) O)O)NC(=O)C)O; CC(=O)N[C@@H]1[C@H]([C@@H ]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H] ([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O; CC(=O )N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH]( CO)[CH](O)[CH](O)[CH]2NC(C)=O)[CH]1O; CC (=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C @@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC (C)=O)[C@@H]1O; CC(=O)NC1C(O)C(OC2OC(CO) C(O)C(O)C2NC(C)=O)C(CO)OC1O |
2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-glucopyranose; N,N'-Diacetylchitobiose |
| 45226 | VY6 ZINC000000316337 |
1 | C10 H13 N O4 | InChI=1S/C10H13NO4/c12-10 (13)8-1-4-15-9(8)7-11-2-5 -14-6-3-11/h1,4H,2-3,5-7H 2,(H,12,13); WSBKJYRHFNGTRA-UHFFFAOYSA-N |
OC(=O)c1ccoc1CN2CCOCC2; c1coc(c1C(=O)O)C N2CCOCC2; O=C(O)c1ccoc1CN1CCOCC1 |
2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid |
| 45227 | VY7 | 1 | C20 H24 N6 O4 | InChI=1S/C20H24N6O4/c21-1 8-13-9-26(10-14(13)23-20( 22)24-18)17(27)11-30-16-4 -2-1-3-15(16)25-7-5-12(6- 8-25)19(28)29/h1-4,12H,5- 11H2,(H,28,29)(H4,21,22,2 3,24); GJSALIBRKRZNLE-UHFFFAOYSA-N |
C(Oc1c(cccc1)N2CCC(CC2)C(=O)O)C(N3Cc4c(C 3)nc(N)nc4N)=O; c1ccc(c(c1)N2CCC(CC2)C(= O)O)OCC(=O)N3Cc4c(nc(nc4N)N)C3; Nc1nc(N) c2CN(Cc2n1)C(=O)COc3ccccc3N4CCC(CC4)C(O) =O |
1-{2-[2-(2,4-diamino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid |
| 45228 | VY8 CHEMBL4064806 ZINC000004561846 |
2 | C12 H19 N3 O S | InChI=1S/C12H19N3OS/c1-15 (2)9-8-13-12(17)14-10-6-4 -5-7-11(10)16-3/h4-7H,8-9 H2,1-3H3,(H2,13,14,17); WGGARZSAXKSVFS-UHFFFAOYSA-N |
CN(C)CCNC(=S)Nc1ccccc1OC; COc1ccccc1NC(= S)NCCN(C)C |
1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea |
| 45229 | VY9 | 20 | C12 H23 N O4 | InChI=1S/C12H23NO4/c1-2-3 -4-5-6-7-10(8-11(14)15)13 -9-12(16)17/h10,13H,2-9H2 ,1H3,(H,14,15)(H,16,17)/t 10-/m1/s1; DKLSSPDDVJYWNG-SNVBAGLBSA-N |
CCCCCCC[CH](CC(O)=O)NCC(O)=O; CCCCCCC[C@ H](CC(O)=O)NCC(O)=O; CCCCCCCC(CC(=O)O)NC C(=O)O; CCCCCCC[C@H](CC(=O)O)NCC(=O)O |
(3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid |
| 45230 | VYA | 0 | C17 H21 N3 O4 | InChI=1S/C17H21N3O4/c1-10 (2)7-13(18)16-19-14(17(24 )20(16)9-15(22)23)8-11-3- 5-12(21)6-4-11/h3-6,8,10, 13,21H,7,9,18H2,1-2H3,(H, 22,23)/b14-8-/t13-/m0/s1; ALXOAIZIOMYWBO-IAOKNECISA-N |
CC(C)CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O )O)N; CC(C)C[CH](N)C1=NC(=Cc2ccc(O)cc2)C (=O)N1CC(O)=O; CC(C)C[C@H](N)C1=N\C(=C/c 2ccc(O)cc2)C(=O)N1CC(O)=O; CC(C)C[C@@H]( C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N |
2-[(4~{Z})-2-[(1~{S})-1-azanyl-3-methyl-butyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid; PEPTIDE DERIVED CHROMOPHORE |
| 45231 | VYB CHEMBL1740788 ZINC000002862243 |
3 | C9 H12 Br N O | InChI=1S/C9H12BrNO/c10-9- 3-1-2-8(6-9)7-11-4-5-12/h 1-3,6,11-12H,4-5,7H2; PWFAZOJNSCGBPM-UHFFFAOYSA-N |
Brc1cc(CNCCO)ccc1; c1cc(cc(c1)Br)CNCCO; OCCNCc1cccc(Br)c1 |
2-{[(3-bromophenyl)methyl]amino}ethan-1-ol |
| 45232 | VYC CHEMBL5398715 |
2 | C29 H25 Cl F N3 O3 | InChI=1S/C29H25ClFN3O3/c3 0-29-23(4-3-6-26(29)25-5- 1-2-7-27(25)31)19-36-24-9 -8-22(17-33-10-11-35)28(1 3-24)37-18-21-12-20(14-32 )15-34-16-21/h1-9,12-13,1 5-16,33,35H,10-11,17-19H2; DSELNKYPNSPLEU-UHFFFAOYSA-N |
OCCNCc1ccc(OCc2cccc(c2Cl)c3ccccc3F)cc1OC c4cncc(c4)C#N; c1ccc(c(c1)c2cccc(c2Cl)CO c3ccc(c(c3)OCc4cc(cnc4)C#N)CNCCO)F |
5-[[5-[[2-chloranyl-3-(2-fluorophenyl)phenyl]methoxy]-2-[(~{E})-2-hydroxyethyliminomethyl]phenoxy]methyl]pyridine-3-carbonitrile |
| 45233 | VYD CHEMBL2204736 ZINC000095563276 |
2 | C24 H37 Cl N4 O2 | InChI=1S/C24H37ClN4O2/c1- 17(2)9-10-27-23(31)19-11- 18(12-26-13-19)14-28-15-2 2(30)29(16-24(28,3)4)21-8 -6-5-7-20(21)25/h5-8,17-1 9,26H,9-16H2,1-4H3,(H,27, 31)/t18-,19+/m1/s1; XGYKQWJDBJCEAW-MOPGFXCFSA-N |
CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O) N(CC2(C)C)c3ccccc3Cl; CC(C)CCNC(=O)C1CC( CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl; Clc3 ccccc3N2C(=O)CN(CC1CNCC(C(=O)NCCC(C)C)C1 )C(C2)(C)C; CC(C)CCNC(=O)[CH]1CNC[CH](C1 )CN2CC(=O)N(CC2(C)C)c3ccccc3Cl; CC(C)CCN C(=O)[C@@H]1CNC[C@@H](C1)CN2CC(=O)N(CC2( C)C)c3ccccc3Cl |
(3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide |
| 45234 | VYE CHEMBL2220087 ZINC000095563355 |
2 | C23 H35 Cl N4 O2 | InChI=1S/C23H35ClN4O2/c1- 16(2)9-10-26-22(30)17-11- 18(13-25-12-17)28-14-21(2 9)27(15-23(28,3)4)20-8-6- 5-7-19(20)24/h5-8,16-18,2 5H,9-15H2,1-4H3,(H,26,30) /t17-,18+/m0/s1; OIPASSZLGANZOF-ZWKOTPCHSA-N |
CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O )N(CC2(C)C)c3ccccc3Cl; CC(C)CCNC(=O)[CH] 1CNC[CH](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl ; CC(C)CCNC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C )C)c3ccccc3Cl; CC(C)CCNC(=O)[C@H]1C[C@H] (CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl; Clc3 ccccc3N2C(=O)CN(C1CNCC(C(=O)NCCC(C)C)C1) C(C2)(C)C |
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide |
| 45235 | VYF CHEMBL2220069 ZINC000095563697 |
2 | C27 H43 Cl N4 O2 | InChI=1S/C27H43ClN4O2/c1- 18(2)11-21(12-19(3)4)30-2 6(34)20-13-22(15-29-14-20 )32-16-25(33)31(17-27(32, 5)6)24-10-8-7-9-23(24)28/ h7-10,18-22,29H,11-17H2,1 -6H3,(H,30,34)/t20-,22+/m 0/s1; VVEBLTKFUFYNOR-RBBKRZOGSA-N |
CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)N 2CC(=O)N(CC2(C)C)c3ccccc3Cl; CC(C)CC(CC( C)C)NC(=O)[CH]1CNC[CH](C1)N2CC(=O)N(CC2( C)C)c3ccccc3Cl; Clc3ccccc3N2C(=O)CN(C1CN CC(C(=O)NC(CC(C)C)CC(C)C)C1)C(C2)(C)C; C C(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1) N2CC(=O)N(CC2(C)C)c3ccccc3Cl; CC(C)CC(CC (C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)c 3ccccc3Cl |
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide |
| 45236 | VYG | 1 | C20 H27 F3 N6 O2 | InChI=1S/C20H27F3N6O2/c1- 2-14-16(17(24)28-19(25)27 -14)30-11-4-12-31-18-15(5 -3-8-26-18)29-9-6-13(7-10 -29)20(21,22)23/h3,5,8,13 H,2,4,6-7,9-12H2,1H3,(H4, 24,25,27,28); KHPDUBAKUFVHPS-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C (F)(F)F; CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn 2)N3CCC(CC3)C(F)(F)F; C(C)c1c(c(nc(n1)N) N)OCCCOc2c(cccn2)N3CCC(C(F)(F)F)CC3 |
6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine |
| 45237 | VYH CHEMBL5565155 |
1 | C30 H36 Cl N7 O2 | InChI=1S/C30H36ClN7O2/c1- 21-6-4-7-27(35-21)22-8-9- 24(26(31)19-22)25-18-23-2 0-34-30(33-11-5-12-37-14- 16-40-17-15-37)36-28(23)3 8(29(25)39)13-3-2-10-32/h 4,6-9,18-20H,2-3,5,10-17, 32H2,1H3,(H,33,34,36); LPNYPGSVVFRVQQ-UHFFFAOYSA-N |
Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N( C3=O)CCCCN)NCCCN5CCOCC5; Cc1cccc(n1)c2cc c(c(Cl)c2)C3=Cc4cnc(NCCCN5CCOCC5)nc4N(CC CCN)C3=O |
8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one |
| 45238 | VYI CHEMBL4544537 ZINC000263620497 |
1 | C21 H18 F2 N2 O3 S | InChI=1S/C21H18F2N2O3S/c2 2-15-8-10-16(11-9-15)29(2 6,27)25-12-13-28-21-7-3-6 -19(17(21)14-25)24-20-5-2 -1-4-18(20)23/h1-11,24H,1 2-14H2; HCJWPYDAKXNGHM-UHFFFAOYSA-N |
Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccc cc4F)c3C2; c1ccc(c(c1)Nc2cccc3c2CN(CCO3) S(=O)(=O)c4ccc(cc4)F)F |
N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE |
| 45239 | VYJ CHEMBL2381340 ZINC000096270216 |
19 | C36 H46 N8 O3 | InChI=1S/C36H46N8O3/c1-4- 47-32-23-25(34(45)43-17-1 5-26(16-18-43)42-21-19-40 (2)20-22-42)13-14-29(32)3 8-36-37-24-31-33(39-36)44 (27-9-5-6-10-27)30-12-8-7 -11-28(30)35(46)41(31)3/h 7-8,11-14,23-24,26-27H,4- 6,9-10,15-22H2,1-3H3,(H,3 7,38,39); XVBGRTMNFNMINE-UHFFFAOYSA-N |
CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N 3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C; C COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5C CCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7; C1 (CCN(CC1)C(c6cc(c(Nc4ncc3N(C(=O)c2ccccc2 N(c3n4)C5CCCC5)C)cc6)OCC)=O)N7CCN(C)CC7 |
11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 45240 | VYK CHEMBL4542994 ZINC000006975734 |
1 | C10 H13 Cl N2 O | InChI=1S/C10H13ClN2O/c1-1 3(7-10(12)14)6-8-3-2-4-9( 11)5-8/h2-5H,6-7H2,1H3,(H 2,12,14); RIKLZHNBGITIMS-UHFFFAOYSA-N |
Clc1cc(CN(C)CC(N)=O)ccc1; CN(Cc1cccc(c1) Cl)CC(=O)N; CN(CC(N)=O)Cc1cccc(Cl)c1 |
N~2~-[(3-chlorophenyl)methyl]-N~2~-methylglycinamide |
| 45241 | VYM CHEMBL3356573 ZINC000011847708 |
1 | C13 H16 N2 O | InChI=1S/C13H16N2O/c14-11 -6-5-9-2-1-7-15(12(9)8-11 )13(16)10-3-4-10/h5-6,8,1 0H,1-4,7,14H2; ZNDAWHMDCROZJT-UHFFFAOYSA-N |
C(C1CC1)(=O)N3CCCc2ccc(cc23)N; c1cc2c(cc 1N)N(CCC2)C(=O)C3CC3; Nc1ccc2CCCN(C(=O)C 3CC3)c2c1 |
(7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone |
| 45242 | VYN CHEMBL5573797 |
2 | C26 H29 Cl N6 O3 | InChI=1S/C26H29ClN6O3/c1- 16-5-4-6-23(30-16)17-7-8- 20(22(27)12-17)21-11-18-1 3-29-26(31-19(14-34)15-35 )32-24(18)33(25(21)36)10- 3-2-9-28/h4-8,11-13,19,34 -35H,2-3,9-10,14-15,28H2, 1H3,(H,29,31,32); PIJSEUOSRTYUJM-UHFFFAOYSA-N |
Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NC(CO )CO)nc4N(CCCCN)C3=O; Cc1cccc(n1)c2ccc(c( c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC(CO)CO |
8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one |
| 45243 | VYO ZINC000005719883 |
2 | C5 H7 N3 O2 S2 | InChI=1S/C5H7N3O2S2/c1-10 -3(9)2-11-5-8-7-4(6)12-5/ h2H2,1H3,(H2,6,7); ASSFIPIQXCHMOD-UHFFFAOYSA-N |
COC(=O)CSc1sc(N)nn1; COC(=O)CSc1nnc(s1)N ; O=C(OC)CSc1nnc(N)s1 |
methyl [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate |
| 45244 | VYP CHEMBL1672331 ZINC000066077052 |
1 | C12 H14 N6 O | InChI=1S/C12H14N6O/c13-11 -15-7-9(8-16-11)10-1-2-14 -12(17-10)18-3-5-19-6-4-1 8/h1-2,7-8H,3-6H2,(H2,13, 15,16); WCSNDONKXWSCEI-UHFFFAOYSA-N |
Nc1ncc(cn1)c2ccnc(n2)N3CCOCC3; c1cnc(nc1 c2cnc(nc2)N)N3CCOCC3; c2cnc(N1CCOCC1)nc2 c3cnc(nc3)N |
2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine |
| 45245 | VYQ CHEMBL5421220 |
4 | C28 H37 F N4 O4 S | InChI=1S/C28H37FN4O4S/c1- 15-11-18(22-17(3)30-14-38 -22)7-8-20(15)16(2)31-24( 35)21-12-19(34)13-33(21)2 5(36)23(27(4,5)6)32-26(37 )28(29)9-10-28/h7-8,11,14 ,16,19,21,23,34H,9-10,12- 13H2,1-6H3,(H,31,35)(H,32 ,37)/t16-,19+,21-,23+/m0/ s1; NBHYPBDUODSQHJ-DTPUHQDNSA-N |
C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC (=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4 C; Cc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@H] (CN2C(=O)[C@H](C(C)(C)C)NC(=O)C3(CC3)F)O )c4c(ncs4)C; C[C@H](NC(=O)[C@@H]1C[C@@H] (O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C) C)c3ccc(cc3C)c4scnc4C; Cc1cc(ccc1C(C)NC( =O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)C3(CC3) F)O)c4c(ncs4)C |
(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 45246 | VYR CHEMBL3091505 ZINC000098209542 |
2 | C28 H33 Cl N4 O7 S2 | InChI=1S/C28H33ClN4O7S2/c 1-3-20-22(33-13-14-39-17- 27(33)34)5-4-6-25(20)42(3 6,37)31-21(28(35)32-11-9- 19(38-2)10-12-32)15-18-16 -23(40-30-18)24-7-8-26(29 )41-24/h4-8,16,19,21,31H, 3,9-15,17H2,1-2H3/t21-/m0 /s1; VOALXMVXTCHJGT-NRFANRHFSA-N |
CCc1c(cccc1[S](=O)(=O)N[C@@H](Cc2cc(on2) c3sc(Cl)cc3)C(=O)N4CC[C@H](CC4)OC)N5CCOC C5=O; CCc1c(cccc1S(=O)(=O)N[C@@H](Cc2cc( on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOC C5=O; Clc5sc(c1onc(c1)CC(C(=O)N2CCC(OC)C C2)NS(=O)(=O)c4cccc(N3C(=O)COCC3)c4CC)cc 5; CCc1c(cccc1S(=O)(=O)NC(Cc2cc(on2)c3cc c(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O; CC c1c(cccc1[S](=O)(=O)N[CH](Cc2cc(on2)c3sc (Cl)cc3)C(=O)N4CC[CH](CC4)OC)N5CCOCC5=O |
N-[(S)-1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(4-methoxy-piperidin-1-yl)-2-oxo-ethyl]-2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonamide |
| 45247 | VYT CHEMBL4165093 |
22 | C16 H18 N2 O5 | InChI=1S/C16H18N2O5/c1-20 -13-6-5-10(7-12(13)19)17- 18-11-8-14(21-2)16(23-4)1 5(9-11)22-3/h5-9,19H,1-4H 3/b18-17+; AIRZFEKQGRSBNX-ISLYRVAYSA-N |
COc1ccc(cc1O)/N=N/c2cc(c(c(c2)OC)OC)OC; COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2; CO c1ccc(cc1O)N=Nc2cc(c(c(c2)OC)OC)OC |
Azo-Combretastatin A4 (trans); 2-methoxy-5-[(E)-(3,4,5-trimethoxyphenyl)diazenyl]phenol |
| 45248 | VYU CHEMBL1370095 ZINC000000530859 |
1 | C12 H19 N3 | InChI=1S/C12H19N3/c1-2-14 -7-9-15(10-8-14)12-5-3-11 (13)4-6-12/h3-6H,2,7-10,1 3H2,1H3; KEPUOYACJXZYTQ-UHFFFAOYSA-N |
CCN1CCN(CC1)c2ccc(N)cc2; CCN1CCN(CC1)c1c cc(N)cc1; CCN1CCN(CC1)c2ccc(cc2)N |
4-(4-ethylpiperazin-1-yl)aniline |
| 45249 | VYV CHEMBL4754131 |
4 | C15 H18 N4 O5 S2 | InChI=1S/C15H18N4O5S2/c16 -26(23,24)14-8-6-13(7-9-1 4)19-25(21,22)11-10-17-15 (20)18-12-4-2-1-3-5-12/h1 -9,19H,10-11H2,(H2,16,23, 24)(H2,17,18,20); JWGFBEXNOWIWRP-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc 2ccccc2)cc1; c1ccc(cc1)NC(=O)NCCS(=O)(=O )Nc2ccc(cc2)S(=O)(=O)N; c1ccccc1NC(NCCS( Nc2ccc(cc2)S(=O)(=O)N)(=O)=O)=O |
4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide |
| 45250 | VYW CHEMBL5430635 ZINC000014083645 |
4 | C22 H20 N4 O3 | InChI=1S/C22H20N4O3/c27-2 0-12-11-19(25-26(20)14-15 -5-2-1-3-6-15)22(29)24-18 -8-4-7-16(13-18)21(28)23- 17-9-10-17/h1-8,11-13,17H ,9-10,14H2,(H,23,28)(H,24 ,29); WTFTYKWBWNYQKS-UHFFFAOYSA-N |
c1ccc(cc1)CN2C(=O)C=CC(=N2)C(=O)Nc3cccc( c3)C(=O)NC4CC4; O=C(NC1CC1)c2cccc(NC(=O) C3=NN(Cc4ccccc4)C(=O)C=C3)c2 |
~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide |
| 45251 | VYY CHEMBL4746869 |
2 | C16 H20 N4 O5 S2 | InChI=1S/C16H20N4O5S2/c1- 12-2-4-13(5-3-12)19-16(21 )18-10-11-26(22,23)20-14- 6-8-15(9-7-14)27(17,24)25 /h2-9,20H,10-11H2,1H3,(H2 ,17,24,25)(H2,18,19,21); YDAOBULQBPBUCA-UHFFFAOYSA-N |
Cc1ccc(cc1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2) S(=O)(=O)N; N(C(NCCS(Nc1ccc(S(=O)(=O)N)c c1)(=O)=O)=O)c2ccc(C)cc2; Cc1ccc(NC(=O)N CC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1 |
4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide |
| 45252 | VYZ CHEMBL131469 ZINC000016321384 |
1 | C8 H8 N2 O3 | InChI=1S/C8H8N2O3/c1-6(11 )9-7-2-4-8(5-3-7)10(12)13 /h2-5H,1H3,(H,9,11); NQRLPDFELNCFHW-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)[N](=O)=O; O=C(C)Nc1ccc (cc1)N(=O)=O; CC(=O)Nc1ccc(cc1)N(=O)=O |
N-(4-nitrophenyl)acetamide |
| 45253 | VZ1 CHEMBL4751791 |
2 | C17 H22 N4 O5 S2 | InChI=1S/C17H22N4O5S2/c1- 12-9-13(2)11-15(10-12)20- 17(22)19-7-8-27(23,24)21- 14-3-5-16(6-4-14)28(18,25 )26/h3-6,9-11,21H,7-8H2,1 -2H3,(H2,18,25,26)(H2,19, 20,22); BZBHIVDNNVDCQT-UHFFFAOYSA-N |
Cc1cc(cc(c1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2 )S(=O)(=O)N)C; Cc1cc(C)cc(NC(=O)NCC[S](= O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1; c2c(NC (NCCS(Nc1ccc(S(=O)(=O)N)cc1)(=O)=O)=O)cc (cc2C)C |
4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide |
| 45254 | VZ2 CHEMBL5566570 |
1 | C30 H34 Cl N7 O2 | InChI=1S/C30H34ClN7O2/c1- 20-7-4-8-26(35-20)21-10-1 1-23(25(31)18-21)24-17-22 -19-34-30(33-13-6-15-37-1 4-5-9-27(37)39)36-28(22)3 8(29(24)40)16-3-2-12-32/h 4,7-8,10-11,17-19H,2-3,5- 6,9,12-16,32H2,1H3,(H,33, 34,36); JKMPPFJOKQMACK-UHFFFAOYSA-N |
Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N( C3=O)CCCCN)NCCCN5CCCC5=O; Cc1cccc(n1)c2c cc(c(Cl)c2)C3=Cc4cnc(NCCCN5CCCC5=O)nc4N( CCCCN)C3=O |
8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one |
| 45255 | VZ3 ZINC000019828975 |
1 | C8 H10 Br N O3 S | InChI=1S/C8H10BrNO3S/c1-1 0-14(11,12)6-3-4-8(13-2)7 (9)5-6/h3-5,10H,1-2H3; UCLZQLJVIIOZHG-UHFFFAOYSA-N |
CNS(=O)(=O)c1ccc(c(c1)Br)OC; COc1ccc(cc1 Br)S(=O)(=O)NC; CN[S](=O)(=O)c1ccc(OC)c( Br)c1 |
3-bromo-4-methoxy-N-methylbenzene-1-sulfonamide |
| 45256 | VZ4 CHEMBL190451 ZINC000014952571 |
3 | C20 H27 N O4 S | InChI=1S/C20H27NO4S/c1-3- 12-10-16-13(11-18(12)25-2 6(21,23)24)4-5-15-14(16)8 -9-20(2)17(15)6-7-19(20)2 2/h10-11,14-15,17H,3-9H2, 1-2H3,(H2,21,23,24)/t14-, 15+,17-,20-/m0/s1; GTMOGHHWTKSVCD-MQJTVSLUSA-N |
CCc1cc2[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CC c2cc1O[S](N)(=O)=O; CCc1cc2c(cc1OS(=O)(= O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O )C; O=S(=O)(Oc1cc3c(cc1CC)C2CCC4(C(=O)CC C4C2CC3)C)N; CCc1cc2c(cc1OS(=O)(=O)N)CCC 3C2CCC4(C3CCC4=O)C; CCc1cc2[C@H]3CC[C@@] 4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[S](N)( =O)=O |
(9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate |
| 45257 | VZ5 CHEMBL366014 ZINC000003975453 |
2 | C20 H29 N O4 S | InChI=1S/C20H29NO4S/c1-3- 12-10-16-13(11-18(12)25-2 6(21,23)24)4-5-15-14(16)8 -9-20(2)17(15)6-7-19(20)2 2/h10-11,14-15,17,19,22H, 3-9H2,1-2H3,(H2,21,23,24) /t14-,15+,17-,19-,20-/m0/ s1; POSDSPVRJAJSEI-SSGANFLRSA-N |
CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2 CC[C@]4([C@H]3CC[C@@H]4O)C; CCc1cc2c(cc1 OS(=O)(=O)N)CCC3C2CCC4(C3CCC4O)C; O=S(=O )(Oc1cc4c(cc1CC)C3CCC2(C(CCC2O)C3CC4)C)N ; CCc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H ]4[C@@H]3CCc2cc1O[S](N)(=O)=O; CCc1cc2[C H]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[ S](N)(=O)=O |
(14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate |
| 45258 | VZ6 | 2 | C21 H23 F2 N9 O10 P2 | InChI=1S/C21H23F2N9O10P2/ c22-11-8-1-9(31-6-30-14-1 9(31)27-5-28-20(14)33)15( 11)41-44(36,37)39-3-10-16 (42-43(34,35)38-2-8)12(23 )21(40-10)32-7-29-13-17(2 4)25-4-26-18(13)32/h4-12, 15-16,21H,1-3H2,(H,34,35) (H,36,37)(H2,24,25,26)(H, 27,28,33)/t8-,9-,10-,11-, 12-,15+,16-,21-/m1/s1; QBIOYLVMQXGNNG-PKISWWTFSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)( =O)O[C@@H]5[C@H](F)[C@@H](CO[P](O)(=O)O[ C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc67; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@ H](O3)COP(=O)(O[C@H]5[C@@H](C[C@@H]([C@H ]5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O)O)F)N; c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC 5C(CC(C5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O) O)F)N; Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P]( O)(=O)O[CH]5[CH](F)[CH](CO[P](O)(=O)O[CH ]4[CH]3F)C[CH]5n6cnc7C(=O)NC=Nc67 |
9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one |
| 45259 | VZ7 | 0 | C11 H13 Cl O3 | InChI=1S/C11H13ClO3/c1-11 (2,7-15-10(13)14)8-4-3-5- 9(12)6-8/h3-6H,7H2,1-2H3, (H,13,14); GZOXMJOUUULDTN-UHFFFAOYSA-N |
CC(C)(c1cccc(c1)Cl)COC(=O)O; CC(C)(COC(= O)O)c1cccc(c1)Cl; CC(C)(COC(O)=O)c1cccc( Cl)c1 |
2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate |
| 45260 | VZ9 ZINC000019606973 |
1 | C13 H19 F N2 O | InChI=1S/C13H19FN2O/c14-1 3-3-1-12(2-4-13)11-16-7-5 -15(6-8-16)9-10-17/h1-4,1 7H,5-11H2; KCZHNDKCJQKXCG-UHFFFAOYSA-N |
OCCN1CCN(CC1)Cc2ccc(F)cc2; c1cc(ccc1CN2C CN(CC2)CCO)F; OCCN1CCN(CC1)Cc1ccc(F)cc1 |
2-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol |
| 45261 | VZA CHEMBL397209 DB16754 ZINC000025720700 |
5 | C6 H12 N O2 P | InChI=1S/C6H12NO2P/c1-10( 8,9)6-2-4-7-5-3-6/h2,7H,3 -5H2,1H3,(H,8,9); MFUKVPOVVKKLRQ-UHFFFAOYSA-N |
C[P](O)(=O)C1=CCNCC1; CP(=O)(C1=CCNCC1)O | methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid; 1,2,5,6-Tetrahydropyridin-4-yl)methylphosphinic acid; TPMPA |
| 45262 | VZB | 1 | C23 H37 N3 O5 | InChI=1S/C23H37N3O5/c1-23 (2)17-11-26(18(28)13-31-1 6-6-4-3-5-7-16)20(19(17)2 3)22(30)25-15(12-27)10-14 -8-9-24-21(14)29/h14-17,1 9-20,27H,3-13H2,1-2H3,(H, 24,29)(H,25,30)/t14-,15+, 17-,19-,20-/m0/s1; ZRLOCCWLJNUDPY-SSGANFLRSA-N |
CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO) C[CH]3CCNC3=O)C(=O)COC4CCCCC4; CC1(C2C1C (N(C2)C(=O)COC3CCCCC3)C(=O)NC(CC4CCNC4=O )CO)C; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C( =O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COC4CC CCC4; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N( CC21)C(=O)COC1CCCCC1; CC1([C@@H]2[C@H]1[ C@H](N(C2)C(=O)COC3CCCCC3)C(=O)N[C@@H](C [C@@H]4CCNC4=O)CO)C |
(1R,2S,5R)-3-[(cyclohexyloxy)acetyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide; MPI64 |
| 45263 | VZC ZINC000019502984 |
0 | C10 H10 N2 O | InChI=1S/C10H10N2O/c1-12( 10(13)7-8-11)9-5-3-2-4-6- 9/h2-6H,7H2,1H3; TYNMTKVSZGKSFB-UHFFFAOYSA-N |
CN(C(=O)CC#N)c1ccccc1; CN(c1ccccc1)C(=O) CC#N |
2-cyano-N-methyl-N-phenylacetamide |
| 45264 | VZD CHEMBL4781400 |
4 | C15 H17 F N4 O5 S2 | InChI=1S/C15H17FN4O5S2/c1 6-11-1-3-12(4-2-11)19-15( 21)18-9-10-26(22,23)20-13 -5-7-14(8-6-13)27(17,24)2 5/h1-8,20H,9-10H2,(H2,17, 24,25)(H2,18,19,21); RNTJUUSYPCOMRZ-UHFFFAOYSA-N |
N(c1ccc(F)cc1)C(NCCS(Nc2ccc(cc2)S(N)(=O) =O)(=O)=O)=O; N[S](=O)(=O)c1ccc(N[S](=O) (=O)CCNC(=O)Nc2ccc(F)cc2)cc1; c1cc(ccc1N C(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N)F |
4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide |
| 45265 | VZE | 1 | C34 H39 N O4 | InChI=1S/C34H39NO4/c1-2-3 -4-5-6-12-23-35(25-27-17- 20-30(21-18-27)39-33-16-1 1-10-15-31(33)36)26-28-19 -22-34(32(37)24-28)38-29- 13-8-7-9-14-29/h7-11,13-2 2,24,36-37H,2-6,12,23,25- 26H2,1H3; LSXDYGAOQCUIBL-UHFFFAOYSA-N |
CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(O c4ccccc4)c(O)c3; CCCCCCCCN(Cc1ccc(cc1)Oc 2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4 |
5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol |
| 45266 | VZF CHEMBL5647232 |
1 | C20 H28 N6 O4 | InChI=1S/C20H28N6O4/c1-13 (2)26-18-16(22-20(26)29)1 7(21-12-14-4-6-15(30-3)7- 5-14)23-19(24-18)25(8-10- 27)9-11-28/h4-7,13,27-28H ,8-12H2,1-3H3,(H,22,29)(H ,21,23,24); PNROCVKVRSRTPH-UHFFFAOYSA-N |
CC(C)N1c2c(c(nc(n2)N(CCO)CCO)NCc3ccc(cc3 )OC)NC1=O; COc1ccc(CNc2nc(nc3N(C(C)C)C(= O)Nc23)N(CCO)CCO)cc1 |
2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one |
| 45267 | VZG CHEMBL4803775 |
2 | C24 H26 N8 O4 | InChI=1S/C24H26N8O4/c1-25 -23(34)20-18(12-19(30-31- 20)27-22(33)13-8-9-13)26- 16-7-5-6-14(21(16)36-4)15 -10-11-17(29-28-15)24(35) 32(2)3/h5-7,10-13H,8-9H2, 1-4H3,(H,25,34)(H2,26,27, 30,33); YRGAWFHWYYVABX-UHFFFAOYSA-N |
C(c2c(cc(NC(C1CC1)=O)nn2)Nc3c(c(ccc3)c4c cc(nn4)C(=O)N(C)C)OC)(NC)=O; CNC(=O)c1c( cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ccc(nn 4)C(=O)N(C)C; CNC(=O)c1nnc(NC(=O)C2CC2)c c1Nc3cccc(c4ccc(nn4)C(=O)N(C)C)c3OC |
6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide |
| 45268 | VZH CHEMBL3932992 ZINC000000336924 |
1 | C9 H11 N O2 | InChI=1S/C9H11NO2/c1-10-9 (11)7-3-5-8(12-2)6-4-7/h3 -6H,1-2H3,(H,10,11); SIOAPROKUUGJAQ-UHFFFAOYSA-N |
CNC(=O)c1ccc(OC)cc1; CNC(=O)c1ccc(cc1)OC ; COc1ccc(cc1)C(=O)NC |
4-methoxy-N-methylbenzamide |
| 45269 | VZI CHEMBL5633774 |
6 | C26 H20 N4 O5 | InChI=1S/C26H20N4O5/c31-2 2-12-17(10-11-24(22)34-20 -7-2-1-3-8-20)15-30-16-19 (28-29-30)14-27-25(32)21- 13-18-6-4-5-9-23(18)35-26 (21)33/h1-13,16,31H,14-15 H2,(H,27,32); VYCONRDQVKDCGH-UHFFFAOYSA-N |
Oc1cc(Cn2cc(CNC(=O)C3=Cc4ccccc4OC3=O)nn2 )ccc1Oc5ccccc5; c1ccc(cc1)Oc2ccc(cc2O)Cn 3cc(nn3)CNC(=O)C4=Cc5ccccc5OC4=O |
2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide |
| 45270 | VZJ CHEMBL4804058 |
2 | C21 H21 N7 O3 | InChI=1S/C21H21N7O3/c1-22 -21(30)17-15(11-16(27-28- 17)26-20(29)12-7-8-12)25- 14-6-3-5-13(18(14)31-2)19 -23-9-4-10-24-19/h3-6,9-1 2H,7-8H2,1-2H3,(H,22,30)( H2,25,26,27,29); XPHMHCUYKWFASJ-UHFFFAOYSA-N |
CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3 OC)c4ncccn4; COc3c(Nc2c(nnc(NC(C1CC1)=O) c2)C(NC)=O)cccc3c4ncccn4; CNC(=O)c1nnc(N C(=O)C2CC2)cc1Nc3cccc(c3OC)c4ncccn4 |
6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide |
| 45271 | VZK | 3 | C20 H21 N2 | InChI=1S/C20H21N2/c1-21(2 )20-9-8-18-14-17(6-7-19(1 8)15-20)5-4-16-10-12-22(3 )13-11-16/h4-15H,1-3H3/q+ 1; LJEHGRUCASFWGC-UHFFFAOYSA-N |
CN(C)c1ccc2cc(C=Cc3cc[n+](C)cc3)ccc2c1; C[n+]1ccc(cc1)/C=C/c2ccc3cc(ccc3c2)N(C)C ; C[n+]1ccc(cc1)C=Cc2ccc3cc(ccc3c2)N(C)C ; CN(C)c1ccc2cc(\C=C\c3cc[n+](C)cc3)ccc2 c1 |
~{N},~{N}-dimethyl-6-[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-2-amine |
| 45272 | VZL CHEMBL4540918 |
1 | C12 H15 N3 O | InChI=1S/C12H15N3O/c1-9-4 -3-7-15-8-11(14-12(9)15)5 -6-13-10(2)16/h3-4,7-8H,5 -6H2,1-2H3,(H,13,16); YAUPVPHLZDGKRJ-UHFFFAOYSA-N |
Cc1cccn2c1nc(c2)CCNC(=O)C; CC(=O)NCCc1cn 2cccc(C)c2n1 |
N-{2-[(4R)-8-methylimidazo[1,2-a]pyridin-2-yl]ethyl}acetamide |
| 45273 | VZM CHEMBL1580797 ZINC000000157953 |
4 | C11 H11 N3 O2 S | InChI=1S/C11H11N3O2S/c1-1 6-9-5-4-8(7-12-9)13-11(15 )14-10-3-2-6-17-10/h2-7H, 1H3,(H2,13,14,15); QQTNSKDCQAMODS-UHFFFAOYSA-N |
COc1ccc(NC(=O)Nc2sccc2)cn1; N(c1cccs1)C( =O)Nc2cnc(cc2)OC; COc1ccc(cn1)NC(=O)Nc2c ccs2 |
N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea |
| 45274 | VZN | 4 | C14 H14 N2 O5 | InChI=1S/C14H14N2O5/c1-10 -13(17)6-3-7-14(10)20-8-1 1-4-2-5-12(15-11)9-21-16( 18)19/h2-7,17H,8-9H2,1H3; HATXSLFGYGTJIL-UHFFFAOYSA-N |
Cc1c(cccc1OCc2cccc(n2)CO[N+](=O)[O-])O; Cc1c(O)cccc1OCc2cccc(CO[N+]([O-])=O)n2; Oc1cccc(OCc2cccc(CO[N+]([O-])=O)n2)c1C |
{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate |
| 45275 | VZO CHEMBL5557003 |
2 | C27 H34 N8 O3 | InChI=1S/C27H34N8O3/c1-18 (2)35-16-21(27(37)32-25-1 2-22(29-5-10-38-4)20(13-2 8)14-30-25)26-24(35)11-19 (23(17-36)31-26)15-34-8-6 -33(3)7-9-34/h11-12,14,16 -18H,5-10,15H2,1-4H3,(H2, 29,30,32,37); JOGBCZWNFGWQHB-UHFFFAOYSA-N |
CC(C)n1cc(c2c1cc(c(n2)C=O)CN3CCN(CC3)C)C (=O)Nc4cc(c(cn4)C#N)NCCOC; COCCNc1cc(NC( =O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc 23)ncc1C#N |
N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide |
| 45276 | VZP ZINC000042838879 |
4 | C9 H18 N2 O3 S | InChI=1S/C9H18N2O3S/c1-7( 2)10-9(12)11(3)8-4-5-15(1 3,14)6-8/h7-8H,4-6H2,1-3H 3,(H,10,12)/t8-/m1/s1; RMWFRPZNASSVCZ-MRVPVSSYSA-N |
CC(C)NC(=O)N(C)C1CCS(=O)(=O)C1; CC(C)NC( =O)N(C)[C@@H]1CC[S](=O)(=O)C1; N(C1CCS(C 1)(=O)=O)(C(=O)NC(C)C)C; CC(C)NC(=O)N(C) [CH]1CC[S](=O)(=O)C1; CC(C)NC(=O)N(C)[C@ @H]1CCS(=O)(=O)C1 |
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea |
| 45277 | VZQ ZINC000002572859 |
1 | C10 H10 O4 | InChI=1S/C10H10O4/c1-7(11 )14-6-8-2-4-9(5-3-8)10(12 )13/h2-5H,6H2,1H3,(H,12,1 3); DLMONAQGOXNQGP-UHFFFAOYSA-N |
CC(=O)OCc1ccc(cc1)C(O)=O; CC(=O)OCc1ccc( cc1)C(=O)O; O=C(O)c1ccc(COC(C)=O)cc1 |
4-[(acetyloxy)methyl]benzoic acid |
| 45278 | VZR CHEMBL5632639 |
4 | C26 H21 N3 O5 | InChI=1S/C26H21N3O5/c1-17 -11-26(31)34-25-13-21(8-9 -22(17)25)32-16-19-15-29( 28-27-19)14-18-7-10-24(23 (30)12-18)33-20-5-3-2-4-6 -20/h2-13,15,30H,14,16H2, 1H3; ZRIHXCXHNUJXDW-UHFFFAOYSA-N |
CC1=CC(=O)Oc2cc(OCc3cn(Cc4ccc(Oc5ccccc5) c(O)c4)nn3)ccc12; CC1=CC(=O)Oc2c1ccc(c2) OCc3cn(nn3)Cc4ccc(c(c4)O)Oc5ccccc5 |
4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one |
| 45279 | VZS CHEMBL1490395 ZINC000000611720 |
8 | C11 H13 N5 O2 | InChI=1S/C11H13N5O2/c1-8- 3-4-10(18-2)9(5-8)14-11(1 7)15-16-6-12-13-7-16/h3-7 H,1-2H3,(H2,14,15,17); WMVVWYCMGLIOCC-UHFFFAOYSA-N |
Cc1ccc(c(c1)NC(=O)Nn2cnnc2)OC; N(n1cnnc1 )C(=O)Nc2cc(C)ccc2OC; COc1ccc(C)cc1NC(=O )Nn2cnnc2 |
N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea |
| 45280 | VZT | 1 | C29 H33 F2 N3 O5 | InChI=1S/C29H33F2N3O5/c1- 29(2)22-14-34(24(23(22)29 )27(37)33-21(15-35)13-18- 11-12-32-26(18)36)28(38)3 9-25(16-3-7-19(30)8-4-16) 17-5-9-20(31)10-6-17/h3-1 0,18,21-25,35H,11-15H2,1- 2H3,(H,32,36)(H,33,37)/t1 8-,21+,22-,23-,24-/m0/s1; VEVIPXKCWNADLF-GXWFBMCDSA-N |
CC1(C2C1C(N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc (cc4)F)C(=O)NC(CC5CCNC5=O)CO)C; O=C1NCCC 1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccc(F)cc 1)c1ccc(F)cc1)C2(C)C; CC1([C@@H]2[C@H]1[ C@H](N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc(cc4) F)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C; CC1 (C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[C H]3CCNC3=O)C(=O)OC(c4ccc(F)cc4)c5ccc(F)c c5; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O) N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccc( F)cc4)c5ccc(F)cc5 |
bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| 45281 | VZU ZINC000020374335 |
1 | C10 H14 N2 O2 | InChI=1S/C10H14N2O2/c1-3- 14-10(13)12(2)9-6-4-8(11) 5-7-9/h4-7H,3,11H2,1-2H3; LEIXYDVFMCKKLG-UHFFFAOYSA-N |
CCOC(=O)N(C)c1ccc(cc1)N; Nc1ccc(cc1)N(C) C(=O)OCC; CCOC(=O)N(C)c1ccc(N)cc1 |
ethyl (4-aminophenyl)methylcarbamate |
| 45282 | VZV CHEMBL2315843 ZINC000095594044 |
2 | C29 H32 Cl2 N4 O2 S | InChI=1S/C29H32Cl2N4O2S/c 1-17(2)23-24(27(37)34-16- 6-7-22(34)26(36)33(4)5)38 -28-32-29(3,19-10-14-21(3 1)15-11-19)25(35(23)28)18 -8-12-20(30)13-9-18/h8-15 ,17,22,25H,6-7,16H2,1-5H3 /t22-,25+,29-/m0/s1; BWUMOCARMRPCIP-HQQGYVGFSA-N |
CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c3ccc(C l)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[C@H]5C(=O) N(C)C; CC(C)C1=C(SC2=N[C@@]([C@H](N12)c3 ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCC[C@ H]5C(=O)N(C)C; O=C(N(C)C)C5N(C(=O)C=3SC4 =NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C( C)C)C)CCC5; CC(C)C1=C(SC2=N[C](C)([CH](N 12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[ CH]5C(=O)N(C)C; CC(C)C1=C(SC2=NC(C(N12)c 3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCCC5 C(=O)N(C)C |
1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide |
| 45283 | VZW | 1 | C24 H23 F N4 O6 S | InChI=1S/C24H23FN4O6S/c25 -19-11-17-20(29(15-3-4-15 )13-18(22(17)30)24(32)33) 12-21(19)27-7-9-28(10-8-2 7)23(31)14-1-5-16(6-2-14) 36(26,34)35/h1-2,5-6,11-1 3,15H,3-4,7-10H2,(H,32,33 )(H2,26,34,35); NFIHVLQCZFRQQT-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N2CCN(CC2)c3cc4c(cc3F)C(=O )C(=CN4C5CC5)C(=O)O)S(=O)(=O)N; N[S](=O) (=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C( C(O)=O)C(=O)c4cc3F)C5CC5 |
1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid |
| 45284 | VZX CHEMBL289930 |
0 | C31 H28 N4 | InChI=1S/C31H28N4/c1(10-2 0-32-30-22-12-2-6-16-26(2 2)34-27-17-7-3-13-23(27)3 0)11-21-33-31-24-14-4-8-1 8-28(24)35-29-19-9-5-15-2 5(29)31/h2-9,12-19H,1,10- 11,20-21H2,(H,32,34)(H,33 ,35); ZDZDJUSBDOZJNB-UHFFFAOYSA-N |
C(CCNc1c2ccccc2nc3ccccc13)CCNc4c5ccccc5n c6ccccc46; c1ccc2c(c1)c(c3ccccc3n2)NCCCC CNc4c5ccccc5nc6c4cccc6 |
~{N},~{N}'-di(acridin-9-yl)pentane-1,5-diamine |
| 45285 | VZY CHEMBL456202 ZINC000000083665 |
3 | C10 H11 N O3 | InChI=1S/C10H11NO3/c1-7-3 -2-4-8(5-7)10(14)11-6-9(1 2)13/h2-5H,6H2,1H3,(H,11, 14)(H,12,13); YKAKNMHEIJUKEX-UHFFFAOYSA-N |
c1c(cc(cc1)C)C(NCC(O)=O)=O; Cc1cccc(c1)C (=O)NCC(=O)O; Cc1cccc(c1)C(=O)NCC(O)=O |
N-(3-methylbenzene-1-carbonyl)glycine |
| 45286 | VZZ DB08712 ZINC000053683316 |
2 | C12 H22 O4 S | InChI=1S/C12H22O4S/c13-11 (14)9-7-5-3-1-2-4-6-8-10- 16-12(15)17/h1-10H2,(H,13 ,14)(H,15,17); XSZQJZYGKSSUAF-UHFFFAOYSA-N |
O=C(OCCCCCCCCCCC(=O)O)S; C(CCCCCOC(=O)S) CCCCC(=O)O; OC(=O)CCCCCCCCCCOC(S)=O |
11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID |
| 45287 | W | 0 | W | InChI=1S/W/q+6; FZFRVZDLZISPFJ-UHFFFAOYSA-N |
[W+6] | TUNGSTEN ION |
| 45288 | W00 CHEMBL5306118 ZINC000000137314 |
1 | C10 H11 F N2 O2 S | InChI=1S/C10H11FN2O2S/c11 -7-1-3-8(4-2-7)13-10(15)6 -16-5-9(12)14/h1-4H,5-6H2 ,(H2,12,14)(H,13,15); XIWFXWLWDYFVFK-UHFFFAOYSA-N |
NC(=O)CSCC(=O)Nc1ccc(F)cc1; O=C(Nc1ccc(F )cc1)CSCC(N)=O; c1cc(ccc1NC(=O)CSCC(=O)N )F |
2-[(2-amino-2-oxoethyl)sulfanyl]-N-(4-fluorophenyl)acetamide |
| 45289 | W01 CHEMBL82304 DB08713 ZINC000003590249 |
1 | C17 H21 N5 O2 | InChI=1S/C17H21N5O2/c1-11 -8-14(17-18-21-22(4)19-17 )9-12(2)16(11)23-7-5-6-15 -10-13(3)20-24-15/h8-10H, 5-7H2,1-4H3; RVZKQTQAFHEOKT-UHFFFAOYSA-N |
Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nnn(n3)C; n1n(nnc1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C ; Cn1nnc(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C) c2 |
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL; WIN61209 |
| 45290 | W02 DB08714 ZINC000006521985 |
1 | C17 H21 N5 O2 | InChI=1S/C17H21N5O2/c1-11 -8-15(22-19-14(4)18-21-22 )9-12(2)17(11)23-7-5-6-16 -10-13(3)20-24-16/h8-10H, 5-7H2,1-4H3; DRCNRTRGWUYJBH-UHFFFAOYSA-N |
Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C; n1c(nnn1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C ; Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1 |
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL; WIN68934 |
| 45291 | W03 DB08715 ZINC000006521984 |
1 | C19 H22 N2 O3 | InChI=1S/C19H22N2O3/c1-12 -8-16(18-11-23-15(4)20-18 )9-13(2)19(12)22-7-5-6-17 -10-14(3)21-24-17/h8-11H, 5-7H2,1-4H3; SLPKYEWAKMNCPT-UHFFFAOYSA-N |
o1cc(nc1C)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C ; Cc1occ(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C) c2; Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3coc(n3 )C |
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL; WIN65099 |
| 45292 | W04 CHEMBL4528458 ZINC000019844240 |
1 | C9 H13 N3 O | InChI=1S/C9H13N3O/c1-7-3- 4-11-8(5-7)12-9(13)6-10-2 /h3-5,10H,6H2,1-2H3,(H,11 ,12,13); MKMXMYQLOQBORD-UHFFFAOYSA-N |
Cc1ccnc(c1)NC(=O)CNC; N(C(=O)CNC)c1cc(cc n1)C; CNCC(=O)Nc1cc(C)ccn1 |
N~2~-methyl-N-(4-methylpyridin-2-yl)glycinamide |
| 45293 | W05 ZINC000016051595 |
2 | C12 H21 N3 O6 S | InChI=1S/C12H21N3O6S/c1-6 (11(18)19)14-10(17)8(5-22 )15-9(16)4-2-3-7(13)12(20 )21/h6-8,22H,2-5,13H2,1H3 ,(H,14,17)(H,15,16)(H,18, 19)(H,20,21)/t6-,7+,8+/m1 /s1; SYXVLKYCLDJBRU-CSMHCCOUSA-N |
O=C(NC(C(=O)O)C)C(NC(=O)CCCC(C(=O)O)N)CS ; C[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C( O)=O)C(O)=O; C[C@H](C(=O)O)NC(=O)[C@H](C S)NC(=O)CCC[C@@H](C(=O)O)N; C[C@@H](NC(= O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)= O; CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O) O)N |
DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE |
| 45294 | W06 ZINC000584905736 |
4 | C17 H11 F11 N2 O3 | InChI=1S/C17H11F11N2O3/c1 8-13(19,14(20,21)15(22,23 )16(24,25)17(26,27)28)12( 33)30-10(11(31)32)5-7-6-2 9-9-4-2-1-3-8(7)9/h1-4,6, 10,29H,5H2,(H,30,33)(H,31 ,32)/t10-/m0/s1; HOHTXGBLBJYLPP-JTQLQIEISA-N |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C( C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F; OC(=O) [C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F )(F)C(F)(F)C(F)(F)C(F)(F)F; OC(=O)[CH](C c1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F )(F)C(F)(F)C(F)(F)F; c1ccc2c(c1)c(c[nH]2 )C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(F)(F)F)( F)F)(F)F)(F)F)(F)F |
(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid |
| 45295 | W07 ZINC000095920962 |
1 | C24 H34 O5 | InChI=1S/C24H34O5/c1-23(2 ,3)22(27)16-29-21-12-8-18 (9-13-21)24(4,5)17-6-10-2 0(11-7-17)28-15-19(26)14- 25/h6-13,19,22,25-27H,14- 16H2,1-5H3/t19-,22-/m0/s1; NSXHQTLHHLJUGK-UGKGYDQZSA-N |
O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)( C)C)CC(O)CO; CC(C)(C)C(COc1ccc(cc1)C(C)( C)c2ccc(cc2)OCC(CO)O)O; CC(C)(C)[CH](O)C Oc1ccc(cc1)C(C)(C)c2ccc(OC[CH](O)CO)cc2; CC(C)(C)[C@@H](O)COc1ccc(cc1)C(C)(C)c2c cc(OC[C@@H](O)CO)cc2; CC(C)(C)[C@H](COc1 ccc(cc1)C(C)(C)c2ccc(cc2)OC[C@H](CO)O)O |
(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol |
| 45296 | W08 CHEMBL5282296 ZINC000257299025 |
1 | C16 H23 N7 O4 | InChI=1S/C16H23N7O4/c1-22 -4-2-8(3-5-22)21-15(26)12 -10(24)11(25)16(27-12)23- 7-20-9-13(17)18-6-19-14(9 )23/h6-8,10-12,16,24-25H, 2-5H2,1H3,(H,21,26)(H2,17 ,18,19)/t10-,11+,12-,16+/ m0/s1; ROJYDYHGBJZLCS-MEQWQQMJSA-N |
CN1CCC(CC1)NC(=O)C2C(C(C(O2)n3cnc4c3ncnc 4N)O)O; CN1CCC(CC1)NC(=O)[CH]2O[CH]([CH] (O)[CH]2O)n3cnc4c(N)ncnc34; CN1CCC(CC1)N C(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc 4c(N)ncnc34; CN1CCC(CC1)NC(=O)[C@@H]2[C@ H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide; (2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-N-(1-methyl-4-piperidinyl)tetrahydro-2-furancarboxamide; (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(1-methylpiperidin-4-yl)oxolane-2-carboxamide |
| 45297 | W09 ZINC000219081702 |
2 | C20 H11 F17 N2 O3 | InChI=1S/C20H11F17N2O3/c2 1-13(22,12(42)39-10(11(40 )41)5-7-6-38-9-4-2-1-3-8( 7)9)14(23,24)15(25,26)16( 27,28)17(29,30)18(31,32)1 9(33,34)20(35,36)37/h1-4, 6,10,38H,5H2,(H,39,42)(H, 40,41)/t10-/m0/s1; HXHWGNOIRHNHBC-JTQLQIEISA-N |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C( C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)( F)F)(F)F)(F)F; OC(=O)[C@H](Cc1c[nH]c2ccc cc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C (F)(F)C(F)(F)C(F)(F)C(F)(F)F; FC(F)(F)C( F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F) C(F)(F)C(=O)NC(C(=O)O)Cc2c1ccccc1nc2; c1 ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C (C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F) F)(F)F)(F)F)(F)F; OC(=O)[CH](Cc1c[nH]c2c cccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F )C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan |
| 45298 | W0A ZINC000000200671 |
4 | C12 H15 N3 O | InChI=1S/C12H15N3O/c1-2-5 -12(16)13-8-11-14-9-6-3-4 -7-10(9)15-11/h3-4,6-7H,2 ,5,8H2,1H3,(H,13,16)(H,14 ,15); MXDONONSXPZRMO-UHFFFAOYSA-N |
n1c(CNC(=O)CCC)nc2c1cccc2; CCCC(=O)NCc1[ nH]c2ccccc2n1 |
N-[(1H-benzimidazol-2-yl)methyl]butanamide |
| 45299 | W0B | 1 | C29 H35 N3 O5 | InChI=1S/C29H35N3O5/c1-29 (2)22-16-32(24(23(22)29)2 7(35)31-21(17-33)15-20-13 -14-30-26(20)34)28(36)37- 25(18-9-5-3-6-10-18)19-11 -7-4-8-12-19/h3-12,20-25, 33H,13-17H2,1-2H3,(H,30,3 4)(H,31,35)/t20-,21+,22-, 23-,24-/m0/s1; CAVDSRURIWFJKC-HTUFRPJOSA-N |
CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO) C[CH]3CCNC3=O)C(=O)OC(c4ccccc4)c5ccccc5; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C @H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccccc4) c5ccccc5; O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1 C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C; CC1(C2 C1C(N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O) NC(CC5CCNC5=O)CO)C; CC1([C@@H]2[C@H]1[C@ H](N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O)N [C@@H](C[C@@H]5CCNC5=O)CO)C |
diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| 45300 | W0C ZINC000044889802 |
1 | C11 H17 N3 O | InChI=1S/C11H17N3O/c1-3-9 (4-2)13-11(15)14-10-6-5-7 -12-8-10/h5-9H,3-4H2,1-2H 3,(H2,13,14,15); AVWZCVALHDIHNF-UHFFFAOYSA-N |
O=C(Nc1cccnc1)NC(CC)CC; CCC(CC)NC(=O)Nc1 cccnc1 |
N-(pentan-3-yl)-N'-(pyridin-3-yl)urea |
| 45301 | W0D CHEMBL1904688 ZINC000000508336 |
7 | C13 H11 N3 O2 | InChI=1S/C13H11N3O2/c17-1 3(11-6-3-7-18-11)14-8-12- 15-9-4-1-2-5-10(9)16-12/h 1-7H,8H2,(H,14,17)(H,15,1 6); WFEIYWNIMQWEHE-UHFFFAOYSA-N |
n2c(CNC(=O)c1ccco1)nc3ccccc23; c1ccc2c(c 1)[nH]c(n2)CNC(=O)c3ccco3; O=C(NCc1[nH]c 2ccccc2n1)c3occc3 |
N-[(1H-benzimidazol-2-yl)methyl]furan-2-carboxamide |
| 45302 | W0E ZINC000033606659 |
0 | C7 H9 N O | InChI=1S/C7H9NO/c1-5-2-6( 8)4-7(9)3-5/h2-4,9H,8H2,1 H3; NCUABBHFJSFKOJ-UHFFFAOYSA-N |
Cc1cc(cc(c1)O)N; Cc1cc(N)cc(O)c1 | 3-azanyl-5-methyl-phenol |
| 45303 | W0F | 24 | C11 H18 N5 O14 P3 | InChI=1S/C11H18N5O14P3/c1 -26-7-4(2-27-32(22,23)30- 33(24,25)29-31(19,20)21)2 8-10(6(7)17)16-3-13-5-8(1 6)14-11(12)15-9(5)18/h3-4 ,6-7,10,17H,2H2,1H3,(H,22 ,23)(H,24,25)(H2,19,20,21 )(H3,12,14,15,18)/t4-,6-, 7-,10+/m0/s1; OHOBECDATGAGJW-SXVXDFOESA-N |
CO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P ](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc 23; COC1C(OC(C1O)n2cnc3c2NC(=NC3=O)N)COP (=O)(O)OP(=O)(O)OP(=O)(O)O; CO[C@H]1[C@@ H](O[C@H]([C@H]1O)n2cnc3c2NC(=NC3=O)N)CO P(=O)(O)OP(=O)(O)OP(=O)(O)O; CO[C@@H]1[C @H](O)[C@@H](O[C@H]1CO[P](O)(=O)O[P](O)( =O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23 |
[[(2~{S},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3-methoxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 45304 | W0G ZINC000049647671 |
5 | C11 H13 F N2 O | InChI=1S/C11H13FN2O/c1-13 -9-6-7-14(11(9)15)10-5-3- 2-4-8(10)12/h2-5,9,13H,6- 7H2,1H3/t9-/m1/s1; LXSCPIWTZCIAIQ-SECBINFHSA-N |
N1(C(C(CC1)NC)=O)c2ccccc2F; CNC1CCN(C1=O )c2ccccc2F; CN[CH]1CCN(C1=O)c2ccccc2F; C N[C@@H]1CCN(C1=O)c2ccccc2F |
(3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one |
| 45305 | W0H ZINC000019935044 |
1 | C11 H14 F N O3 | InChI=1S/C11H14FNO3/c1-15 -7-6-13-11(14)8-16-10-4-2 -9(12)3-5-10/h2-5H,6-8H2, 1H3,(H,13,14); KQIHDBIHUIVIAI-UHFFFAOYSA-N |
COCCNC(=O)COc1ccc(F)cc1; COCCNC(=O)COc1c cc(cc1)F |
2-(4-fluorophenoxy)-N-(2-methoxyethyl)acetamide |
| 45306 | W0I ZINC000221482572 |
8 | C18 H21 F O2 | InChI=1S/C18H21FO2/c1-2-3 -4-6-9-14-12-17(20)18(13- 16(14)19)21-15-10-7-5-8-1 1-15/h5,7-8,10-13,20H,2-4 ,6,9H2,1H3; GYPLPHKUBOKVOJ-UHFFFAOYSA-N |
Fc2cc(Oc1ccccc1)c(O)cc2CCCCCC; CCCCCCc1c c(c(cc1F)Oc2ccccc2)O; CCCCCCc1cc(O)c(Oc2 ccccc2)cc1F |
4-fluoro-5-hexyl-2-phenoxyphenol |
| 45307 | W0J ZINC000053205008 |
4 | C10 H16 N4 | InChI=1S/C10H16N4/c1-11-9 -4-3-7-14(8-9)10-5-2-6-12 -13-10/h2,5-6,9,11H,3-4,7 -8H2,1H3/t9-/m1/s1; QLSDWIHANVSIEK-SECBINFHSA-N |
N1(CCCC(C1)NC)c2nnccc2; CNC1CCCN(C1)c2cc cnn2; CN[CH]1CCCN(C1)c2cccnn2; CN[C@@H]1 CCCN(C1)c2cccnn2 |
(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine |
| 45308 | W0K ZINC000004501360 |
1 | C4 H9 N O S | InChI=1S/C4H9NOS/c1-4(6)5 -2-3-7/h7H,2-3H2,1H3,(H,5 ,6); AXFZADXWLMXITO-UHFFFAOYSA-N |
CC(=O)NCCS | ~{N}-(2-sulfanylethyl)ethanamide |
| 45309 | W0L | 1 | C29 H33 Cl2 N3 O4 | InChI=1S/C29H33Cl2N3O4/c1 -29(2)22-14-34(25(24(22)2 9)27(37)33-21(15-35)13-18 -11-12-32-26(18)36)28(38) 23(16-3-7-19(30)8-4-16)17 -5-9-20(31)10-6-17/h3-10, 18,21-25,35H,11-15H2,1-2H 3,(H,32,36)(H,33,37)/t18- ,21-,22-,24-,25-/m0/s1; LQZGOZHGFUYGDK-WSHBUQBJSA-N |
CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C (=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1; CC1(C2C 1C(N(C2)C(=O)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl )C(=O)NC(CC5CCNC5=O)CO)C; CC1([C@@H]2[C@ H]1[C@H](N(C2)C(=O)C(c3ccc(cc3)Cl)c4ccc( cc4)Cl)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C ; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[ C@H](CO)C[C@@H]3CCNC3=O)C(=O)C(c4ccc(Cl) cc4)c5ccc(Cl)cc5; CC1(C)[CH]2CN([CH]([CH ]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)C(c 4ccc(Cl)cc4)c5ccc(Cl)cc5 |
(1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 45310 | W0M ZINC000012937614 |
3 | C9 H10 Cl N O2 | InChI=1S/C9H10ClNO2/c1-6( 9(11)12)13-8-4-2-7(10)3-5 -8/h2-6H,1H3,(H2,11,12)/t 6-/m1/s1; GLBNTBLOLXXOFK-ZCFIWIBFSA-N |
C[C@@H](Oc1ccc(Cl)cc1)C(N)=O; C[C@H](C(= O)N)Oc1ccc(cc1)Cl; C[CH](Oc1ccc(Cl)cc1)C (N)=O; CC(C(=O)N)Oc1ccc(cc1)Cl; c1cc(ccc 1Cl)OC(C(=O)N)C |
(2R)-2-(4-chlorophenoxy)propanamide |
| 45311 | W0N ZINC000065415457 |
1 | C10 H17 N3 O | InChI=1S/C10H17N3O/c1-4-6 -10(2,3)12-9(14)8-5-7-11- 13-8/h5,7H,4,6H2,1-3H3,(H ,11,13)(H,12,14); CQQPSLDLWYXHKP-UHFFFAOYSA-N |
CCCC(C)(C)NC(=O)c1cc[nH]n1; O=C(NC(C)(C) CCC)c1cc[NH]n1 |
N-(2-methylpentan-2-yl)-1H-pyrazole-3-carboxamide |
| 45312 | W0O CHEMBL5527860 |
8 | C23 H24 N6 O | InChI=1S/C23H24N6O/c1-28- 13-11-17(12-14-28)29-23-2 0(22(24)25-15-26-23)21(27 -29)16-7-9-19(10-8-16)30- 18-5-3-2-4-6-18/h2-10,15, 17H,11-14H2,1H3,(H2,24,25 ,26); KHLKLLMMPVSSQY-UHFFFAOYSA-N |
CN1CCC(CC1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc 5)c(ncn3)N; CN1CCC(CC1)n2nc(c3ccc(Oc4ccc cc4)cc3)c5c(N)ncnc25 |
1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine |
| 45313 | W0P ZINC000006678534 |
1 | C9 H9 F O3 | InChI=1S/C9H9FO3/c1-6(9(1 1)12)13-8-5-3-2-4-7(8)10/ h2-6H,1H3,(H,11,12)/t6-/m 1/s1; MMWXPDDADHYFFS-ZCFIWIBFSA-N |
C[C@@H](Oc1ccccc1F)C(O)=O; c1cc(c(cc1)F) OC(C(=O)O)C; CC(C(=O)O)Oc1ccccc1F; C[C@H ](C(=O)O)Oc1ccccc1F; C[CH](Oc1ccccc1F)C( O)=O |
(2R)-2-(2-fluorophenoxy)propanoic acid |
| 45314 | W0R ZINC000042653642 |
1 | C12 H18 N2 O S | InChI=1S/C12H18N2OS/c1-10 (2)9-16-7-5-12(15)14-11-4 -3-6-13-8-11/h3-4,6,8,10H ,5,7,9H2,1-2H3,(H,14,15); ATVMGBCJNMLOMO-UHFFFAOYSA-N |
CC(C)CSCCC(=O)Nc1cccnc1; O=C(Nc1cccnc1)C CSCC(C)C |
3-[(2-methylpropyl)sulfanyl]-N-(pyridin-3-yl)propanamide |
| 45315 | W0S ZINC000000389604 |
3 | C10 H15 N O3 | InChI=1S/C10H15NO3/c1-12- 8-4-7(6-11)5-9(13-2)10(8) 14-3/h4-5H,6,11H2,1-3H3; YUPUSBMJCFBHAP-UHFFFAOYSA-N |
C(N)c1cc(c(c(c1)OC)OC)OC; COc1cc(cc(c1OC )OC)CN; COc1cc(CN)cc(OC)c1OC |
1-(3,4,5-trimethoxyphenyl)methanamine |
| 45316 | W0T ZINC000584905755 |
1 | C18 H11 F13 N2 O3 | InChI=1S/C18H11F13N2O3/c1 9-13(20,14(21,22)15(23,24 )16(25,26)17(27,28)18(29, 30)31)12(36)33-10(11(34)3 5)5-7-6-32-9-4-2-1-3-8(7) 9/h1-4,6,10,32H,5H2,(H,33 ,36)(H,34,35)/t10-/m0/s1; VIATWFKQWKXLPP-JTQLQIEISA-N |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C( C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F; OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F )(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ; OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F )(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ; c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC( =O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F) F)(F)F |
(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid |
| 45317 | W0U | 2 | C14 H22 N7 O7 P | InChI=1S/C14H22N7O7P/c1-6 (22)9(15)13(24)20-29(25,2 6)27-3-7-2-8(23)14(28-7)2 1-5-19-10-11(16)17-4-18-1 2(10)21/h4-9,14,22-23H,2- 3,15H2,1H3,(H2,16,17,18)( H2,20,24,25,26)/t6-,7-,8- ,9-,14+/m0/s1; ATWLNPAQYPTPKC-UDFANUMJSA-N |
C[CH](O)[CH](N)C(=O)N[P](O)(=O)OC[CH]1C[ CH](O)[CH](O1)n2cnc3c(N)ncnc23; C[C@@H]( [C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H]([C @@H](O1)n2cnc3c2ncnc3N)O)N)O; CC(C(C(=O) NP(=O)(O)OCC1CC(C(O1)n2cnc3c2ncnc3N)O)N) O; C[C@H](O)[C@H](N)C(=O)N[P](O)(=O)OC[C @@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23 |
[(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid |
| 45318 | W0V ZINC000000549915 |
1 | C12 H15 N3 O | InChI=1S/C12H15N3O/c1-8(2 )12(16)13-7-11-14-9-5-3-4 -6-10(9)15-11/h3-6,8H,7H2 ,1-2H3,(H,13,16)(H,14,15); KBFKODIOYYFXAF-UHFFFAOYSA-N |
n1c(CNC(=O)C(C)C)nc2c1cccc2; CC(C)C(=O)N Cc1[nH]c2ccccc2n1 |
N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide |
| 45319 | W0W | 1 | C29 H31 Cl2 N3 O6 | InChI=1S/C29H31Cl2N3O6/c1 -29(2)22-14-34(24(23(22)2 9)26(37)33-19(15-35)13-16 -11-12-32-25(16)36)27(38) 28(39-20-7-3-17(30)4-8-20 )40-21-9-5-18(31)6-10-21/ h3-10,12,16,19,22-24,28,3 5H,11,13-15H2,1-2H3,(H,33 ,37)/t16-,19-,22-,23-,24- /m0/s1; OLPUPELRRWFWGR-MUTMVCIVSA-N |
CC1(C2C1C(N(C2)C(=O)C(Oc3ccc(cc3)Cl)Oc4c cc(cc4)Cl)C(=O)NC(CC5CC=NC5=O)CO)C; CC1( [C@@H]2[C@H]1[C@H](N(C2)C(=O)C(Oc3ccc(cc 3)Cl)Oc4ccc(cc4)Cl)C(=O)N[C@@H](C[C@@H]5 CC=NC5=O)CO)C; CC1(C)C2C(C(=O)NC(CC3CC=N C3=O)CO)N(CC21)C(=O)C(Oc1ccc(Cl)cc1)Oc1c cc(Cl)cc1; CC1(C)[CH]2CN([CH]([CH]12)C(= O)N[CH](CO)C[CH]3CC=NC3=O)C(=O)C(Oc4ccc( Cl)cc4)Oc5ccc(Cl)cc5; CC1(C)[C@H]2CN([C@ @H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CC=N C3=O)C(=O)C(Oc4ccc(Cl)cc4)Oc5ccc(Cl)cc5 |
(1R,2S,5S)-3-[bis(4-chlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 45320 | W0X ZINC000019486353 |
2 | C10 H11 Br O4 S | InChI=1S/C10H11BrO4S/c11- 9-3-1-2-8(6-9)7-16(14,15) 5-4-10(12)13/h1-3,6H,4-5, 7H2,(H,12,13); ZQKRBSDSEBBJFQ-UHFFFAOYSA-N |
c1cc(cc(c1)Br)CS(=O)(=O)CCC(=O)O; OC(=O) CC[S](=O)(=O)Cc1cccc(Br)c1; Brc1cc(CS(=O )(=O)CCC(=O)O)ccc1 |
3-[(3-bromophenyl)methanesulfonyl]propanoic acid |
| 45321 | W0Y CHEMBL67676 ZINC000000403245 |
10 | C8 H10 N2 O3 S | InChI=1S/C8H10N2O3S/c1-10 -8(11)6-2-4-7(5-3-6)14(9, 12)13/h2-5H,1H3,(H,10,11) (H2,9,12,13); CTDFBRMMEMHBEO-UHFFFAOYSA-N |
CNC(=O)c1ccc(cc1)S(=O)(=O)N; NS(c1ccc(cc 1)C(NC)=O)(=O)=O; CNC(=O)c1ccc(cc1)[S](N )(=O)=O |
N-methyl-4-sulfamoylbenzamide |
| 45322 | W0Z | 2 | C13 H13 F2 N3 O4 | InChI=1S/C13H13F2N3O4/c1- 22-11-9(15)5(4-6(14)10(11 )16)12(20)17-7-2-3-8(19)1 8-13(7)21/h4,7H,2-3,16H2, 1H3,(H,17,20)(H,18,19,21) /t7-/m0/s1; AJJIOMGESOLWQL-ZETCQYMHSA-N |
COc1c(N)c(F)cc(C(=O)N[C@H]2CCC(=O)NC2=O) c1F; COc1c(c(cc(c1F)C(=O)N[C@H]2CCC(=O)N C2=O)F)N; COc1c(c(cc(c1F)C(=O)NC2CCC(=O) NC2=O)F)N; COc1c(N)c(F)cc(C(=O)N[CH]2CCC (=O)NC2=O)c1F |
4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-benzamide |
| 45323 | W10 ZINC000584905733 |
2 | C21 H11 F19 N2 O3 | InChI=1S/C21H11F19N2O3/c2 2-13(23,12(45)42-10(11(43 )44)5-7-6-41-9-4-2-1-3-8( 7)9)14(24,25)15(26,27)16( 28,29)17(30,31)18(32,33)1 9(34,35)20(36,37)21(38,39 )40/h1-4,6,10,41H,5H2,(H, 42,45)(H,43,44)/t10-/m0/s 1; GIGDRFNDPCDUGX-JTQLQIEISA-N |
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F) (F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C( F)(F)C(F)(F)C(F)(F)F; c1ccc2c(c1)c(c[nH] 2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(C(C(C (F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F )F)(F)F; OC(=O)[CH](Cc1c[nH]c2ccccc12)NC (=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C (F)(F)C(F)(F)C(F)(F)C(F)(F)F; c1ccc2c(c1 )c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(C( C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F )(F)F)(F)F |
(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]propanoic acid |
| 45324 | W11 CHEMBL29609 DB05105 ZINC000001537619 |
9 | C18 H18 F3 N3 O3 | InChI=1S/C18H18F3N3O3/c1- 10-7-13(16-22-17(27-24-16 )18(19,20)21)8-11(2)15(10 )25-6-4-5-14-9-12(3)23-26 -14/h7-9H,4-6H2,1-3H3; KQOXLKOJHVFTRN-UHFFFAOYSA-N |
FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c (c3)C)C; Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3n c(on3)C(F)(F)F; Cc1cc(CCCOc2c(C)cc(cc2C) c3noc(n3)C(F)(F)F)on1 |
3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE; WIN63843 |
| 45325 | W12 ZINC000095921206 |
1 | C28 H42 O5 | InChI=1S/C28H42O5/c1-6-16 -28(17-7-2,21-8-12-24(13- 9-21)32-19-23(30)18-29)22 -10-14-25(15-11-22)33-20- 26(31)27(3,4)5/h8-15,23,2 6,29-31H,6-7,16-20H2,1-5H 3/t23-,26-/m0/s1; PJASVJJQJUYPCG-OZXSUGGESA-N |
CCCC(CCC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(c c2)OC[C@@H](C(C)(C)C)O; CCCC(CCC)(c1ccc( OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C )C)cc2; O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C )C)cc2)(CCC)CCC)CC(O)CO; CCCC(CCC)(c1ccc (cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O; CCCC(CCC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC [CH](O)C(C)(C)C)cc2 |
(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol |
| 45326 | W13 ZINC000263620312 |
4 | C23 H22 Cl3 N O3 S | InChI=1S/C23H22Cl3NO3S/c2 4-15-3-1-2-4-20(15)31-23- 18(28)11-13(12-19(23)29)2 1-16(25)5-6-17(22(21)26)2 7-14-7-9-30-10-8-14/h1-6, 13-14,27-28H,7-12H2/t13-/ m1/s1; CJPAFXZVJQAZMQ-CYBMUJFWSA-N |
c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(ccc(c3Cl)N C4CCOCC4)Cl)O)Cl; OC1=C(Sc2ccccc2Cl)C(=O )C[C@@H](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl; c 1ccc(c(c1)SC2=C(C[C@H](CC2=O)c3c(ccc(c3C l)NC4CCOCC4)Cl)O)Cl; OC1=C(Sc2ccccc2Cl)C (=O)C[CH](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl; Clc4ccccc4SC3=C(O)CC(c2c(Cl)c(NC1CCOCC1) ccc2Cl)CC3=O |
(5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one |
| 45327 | W14 CHEMBL1615275 |
2 | C11 H10 F3 N O2 | InChI=1S/C11H10F3NO2/c12- 11(13,14)10(17)15-4-3-7-1 -2-9(16)5-8(7)6-15/h1-2,5 ,16H,3-4,6H2; OZASZYYBDFCSHO-UHFFFAOYSA-N |
FC(F)(F)C(=O)N2Cc1c(ccc(O)c1)CC2; Oc1ccc 2CCN(Cc2c1)C(=O)C(F)(F)F; c1cc2c(cc1O)CN (CC2)C(=O)C(F)(F)F |
2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol |
| 45328 | W15 CHEMBL452901 ZINC000002510232 |
1 | C8 H9 Cl F N | InChI=1S/C8H9ClFN/c9-7-2- 1-3-8(10)6(7)4-5-11/h1-3H ,4-5,11H2; NNEMMAAHBKHXLP-UHFFFAOYSA-N |
Clc1cccc(F)c1CCN; NCCc1c(F)cccc1Cl; c1cc (c(c(c1)Cl)CCN)F |
2-(2-chloro-6-fluorophenyl)ethan-1-amine |
| 45329 | W16 CHEMBL1650275 ZINC000034439048 |
4 | C4 H6 Cl N3 S | InChI=1S/C4H6ClN3S/c5-2-1 -3-7-8-4(6)9-3/h1-2H2,(H2 ,6,8); XGIWQRDVHNRICP-UHFFFAOYSA-N |
ClCCc1nnc(s1)N; C(CCl)c1nnc(s1)N; Nc1sc( CCCl)nn1 |
5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE |
| 45330 | W17 ZINC000306963371 |
5 | C6 H9 N3 O2 | InChI=1S/C6H9N3O2/c7-6(11 )5-3-8-9(4-5)1-2-10/h3-4, 10H,1-2H2,(H2,7,11); LHYHSUSQLBMWFV-UHFFFAOYSA-N |
NC(=O)c1cnn(CCO)c1; n1n(cc(C(=O)N)c1)CCO ; c1c(cn(n1)CCO)C(=O)N |
1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide |
| 45331 | W18 ZINC000000301726 |
1 | C11 H16 N2 O2 | InChI=1S/C11H16N2O2/c1-2- 10(7-14)13-11(15)8-3-5-9( 12)6-4-8/h3-6,10,14H,2,7, 12H2,1H3,(H,13,15)/t10-/m 1/s1; GAMWLCYIWNUQSS-SNVBAGLBSA-N |
O=C(NC(CC)CO)c1ccc(N)cc1; CCC(CO)NC(=O)c 1ccc(cc1)N; CC[C@H](CO)NC(=O)c1ccc(N)cc1 ; CC[C@H](CO)NC(=O)c1ccc(cc1)N; CC[CH](C O)NC(=O)c1ccc(N)cc1 |
4-amino-N-[(2R)-1-hydroxybutan-2-yl]benzamide |
| 45332 | W19 CHEMBL2348417 ZINC000095604501 |
1 | C25 H22 Cl N5 O3 S | InChI=1S/C25H22ClN5O3S/c2 6-19-13-16(4-5-21(19)34-2 0-2-1-3-22-17(20)7-11-35- 22)31-24-18-12-15(25(33)2 8-9-10-32)6-8-27-23(18)29 -14-30-24/h1-5,7,11-14,32 H,6,8-10H2,(H,28,33)(H2,2 7,29,30,31); QHUDPFOODLMGQO-UHFFFAOYSA-N |
O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3scc c23)c(Cl)c4)NCC5; c1cc(c2ccsc2c1)Oc3ccc( cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO; OC CNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5 sccc45)c(Cl)c3 |
4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide |
| 45333 | W1A ZINC000004298645 |
4 | C7 H16 N2 O2 S | InChI=1S/C7H16N2O2S/c1-12 (10,11)9-6-7-2-4-8-5-3-7/ h7-9H,2-6H2,1H3; LULUGSQUPICPQM-UHFFFAOYSA-N |
N1CCC(CC1)CNS(=O)(=O)C; CS(=O)(=O)NCC1CC NCC1; C[S](=O)(=O)NCC1CCNCC1 |
N-[(piperidin-4-yl)methyl]methanesulfonamide |
| 45334 | W1B | 3 | C12 H13 N3 O4 | InChI=1S/C12H13N3O4/c13-6 -1-2-7(9(16)5-6)11(18)14- 8-3-4-10(17)15-12(8)19/h1 -2,5,8,16H,3-4,13H2,(H,14 ,18)(H,15,17,19)/t8-/m0/s 1; IPUAAMOPTISHEC-QMMMGPOBSA-N |
c1cc(c(cc1N)O)C(=O)N[C@H]2CCC(=O)NC2=O; c1cc(c(cc1N)O)C(=O)NC2CCC(=O)NC2=O; Nc1c cc(c(O)c1)C(=O)N[CH]2CCC(=O)NC2=O; Nc1cc c(c(O)c1)C(=O)N[C@H]2CCC(=O)NC2=O |
4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-oxidanyl-benzamide |
| 45335 | W1C | 1 | C21 H32 N4 O5 | InChI=1S/C21H32N4O5/c1-21 (2,3)10-17(25-20(29)30-13 -14-5-4-7-22-11-14)19(28) 24-16(12-26)9-15-6-8-23-1 8(15)27/h4-5,7,11,15-17,2 6H,6,8-10,12-13H2,1-3H3,( H,23,27)(H,24,28)(H,25,29 )/t15-,16+,17-/m0/s1; YDBCMDSLDVEKPS-BBWFWOEESA-N |
CC(C)(C)CC(NC(=O)OCc1cccnc1)C(=O)NC(CC1C CNC1=O)CO; CC(C)(C)C[C@@H](C(=O)N[C@@H]( C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccnc2; CC( C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2 cccnc2; CC(C)(C)C[CH](NC(=O)OCc1cccnc1)C (=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)(C)C[C@ H](NC(=O)OCc1cccnc1)C(=O)N[C@H](CO)C[C@@ H]2CCNC2=O |
N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-{[(pyridin-3-yl)methoxy]carbonyl}-L-leucinamide |
| 45336 | W1D CHEMBL84623 ZINC000000115002 |
2 | C10 H10 O4 | InChI=1S/C10H10O4/c1-7(11 )8-2-4-9(5-3-8)14-6-10(12 )13/h2-5H,6H2,1H3,(H,12,1 3); KMXZEXUYXUMHEQ-UHFFFAOYSA-N |
c1cc(ccc1OCC(O)=O)C(C)=O; CC(=O)c1ccc(OC C(O)=O)cc1; CC(=O)c1ccc(cc1)OCC(=O)O |
(4-acetylphenoxy)acetic acid |
| 45337 | W1E ZINC000058465777 |
2 | C10 H16 O4 S | InChI=1S/C10H16O4S/c1-8(2 )6-14-10(11)5-9-3-4-15(12 ,13)7-9/h3-4,8-9H,5-7H2,1 -2H3/t9-/m0/s1; RZUKZKGHEDZMNQ-VIFPVBQESA-N |
CC(C)COC(=O)C[CH]1C[S](=O)(=O)C=C1; O=S1 (=O)C=CC(CC(=O)OCC(C)C)C1; CC(C)COC(=O)C [C@H]1C[S](=O)(=O)C=C1; CC(C)COC(=O)CC1C S(=O)(=O)C=C1; CC(C)COC(=O)C[C@H]1CS(=O) (=O)C=C1 |
2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate |
| 45338 | W1F | 3 | C13 H15 N3 O4 | InChI=1S/C13H15N3O4/c1-20 -10-6-7(14)2-3-8(10)12(18 )15-9-4-5-11(17)16-13(9)1 9/h2-3,6,9H,4-5,14H2,1H3, (H,15,18)(H,16,17,19)/t9- /m0/s1; SLGDHJMSLPDYEO-VIFPVBQESA-N |
COc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O; C Oc1cc(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O; COc 1cc(ccc1C(=O)NC2CCC(=O)NC2=O)N; COc1cc(c cc1C(=O)N[C@H]2CCC(=O)NC2=O)N |
4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide |
| 45339 | W1G ZINC000095921369 |
8 | C15 H14 O2 | InChI=1S/C15H14O2/c1-2-6- 12-9-10-15(14(16)11-12)17 -13-7-4-3-5-8-13/h2-5,7-1 1,16H,1,6H2; DBZGFSBCPYRHRA-UHFFFAOYSA-N |
Oc1cc(CC=C)ccc1Oc2ccccc2; O(c1ccccc1)c2c cc(cc2O)C\C=C; C=CCc1ccc(c(c1)O)Oc2ccccc 2 |
2-PHENOXY-5-(2-PROPENYL)PHENOL |
| 45340 | W1I ZINC000005718151 |
1 | C8 H11 Br N2 O2 S | InChI=1S/C8H11BrN2O2S/c1- 11(2)14(12,13)10-8-6-4-3- 5-7(8)9/h3-6,10H,1-2H3; UCJZXZTXNXADJL-UHFFFAOYSA-N |
CN(C)[S](=O)(=O)Nc1ccccc1Br; Brc1ccccc1N S(=O)(=O)N(C)C; CN(C)S(=O)(=O)Nc1ccccc1B r |
N'-(2-bromophenyl)-N,N-dimethylsulfuric diamide |
| 45341 | W1J CHEMBL1443189 ZINC000000470792 |
1 | C9 H11 N5 O2 | InChI=1S/C9H11N5O2/c1-2-5 -14-12-9(11-13-14)10-8(15 )7-4-3-6-16-7/h3-4,6H,2,5 H2,1H3,(H,10,12,15); DFAKOYAKHWMEQD-UHFFFAOYSA-N |
CCCn1nc(nn1)NC(=O)c2ccco2; CCCn1nnc(NC(= O)c2occc2)n1; n2nc(NC(=O)c1ccco1)nn2CCC |
N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide |
| 45342 | W1K | 2 | C43 H68 N7 O19 P3 S | InChI=1S/C43H68N7O19P3S/c 1-41(2,39(55)56)18-9-7-11 -27-13-15-28(16-14-27)12- 8-10-19-42(3,4)40(57)73-2 2-21-45-30(51)17-20-46-37 (54)34(53)43(5,6)24-66-72 (63,64)69-71(61,62)65-23- 29-33(68-70(58,59)60)32(5 2)38(67-29)50-26-49-31-35 (44)47-25-48-36(31)50/h13 -16,25-26,29,32-34,38,52- 53H,7-12,17-24H2,1-6H3,(H ,45,51)(H,46,54)(H,55,56) (H,61,62)(H,63,64)(H2,44, 47,48)(H2,58,59,60)/t29-, 32-,33-,34?,38-/m1/s1; TWFKXKHWAYIPPV-IJQVEXFUSA-N |
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn c23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)CCC Cc4ccc(CCCCC(C)(C)C(O)=O)cc4; CC(C)(CCCC c1ccc(cc1)CCCCC(C)(C)C(=O)SCCNC(=O)CCNC( =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2 [C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O P(=O)(O)O)O)C(=O)O; CC(C)(CCCCc1ccc(cc1) CCCCC(C)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)( C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4 c3ncnc4N)O)OP(=O)(O)O)O)C(=O)O; CC(C)(CO [P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H ](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 )C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)CCCCc4 ccc(CCCCC(C)(C)C(O)=O)cc4 |
6-[4-[6-[2-[3-[[4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-5,5-dimethyl-6-oxidanylidene-hexyl]phenyl]-2,2-dimethyl-hexanoic acid |
| 45343 | W1L | 1 | C28 H32 Cl2 N4 O4 | InChI=1S/C28H32Cl2N4O4/c1 -28(2)22-14-33(24(23(22)2 8)26(37)32-19(15-35)13-16 -11-12-31-25(16)36)27(38) 34(20-7-3-17(29)4-8-20)21 -9-5-18(30)6-10-21/h3-10, 16,19,22-24,35H,11-15H2,1 -2H3,(H,31,36)(H,32,37)/t 16-,19-,22-,23-,24-/m0/s1; RJGDIXDMKZVPNX-MUTMVCIVSA-N |
CC1(C2C1C(N(C2)C(=O)N(c3ccc(cc3)Cl)c4ccc (cc4)Cl)C(=O)NC(CC5CCNC5=O)CO)C; CC1(C)[ CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3C CNC3=O)C(=O)N(c4ccc(Cl)cc4)c5ccc(Cl)cc5; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C @H](CO)C[C@@H]3CCNC3=O)C(=O)N(c4ccc(Cl)c c4)c5ccc(Cl)cc5; CC1([C@@H]2[C@H]1[C@H]( N(C2)C(=O)N(c3ccc(cc3)Cl)c4ccc(cc4)Cl)C( =O)N[C@@H](C[C@@H]5CCNC5=O)CO)C; CC1(C)C 2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)N(c 1ccc(Cl)cc1)c1ccc(Cl)cc1 |
(1R,2S,5S)-N~3~,N~3~-bis(4-chlorophenyl)-N~2~-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxamide |
| 45344 | W1M ZINC000000136098 |
1 | C12 H11 N3 O3 | InChI=1S/C12H11N3O3/c1-15 -6-5-10(14-15)11(16)13-9- 4-2-3-8(7-9)12(17)18/h2-7 H,1H3,(H,13,16)(H,17,18); CGFLTCVMZJDNKM-UHFFFAOYSA-N |
Cn1ccc(n1)C(=O)Nc2cccc(c2)C(=O)O; Cn1ccc (n1)C(=O)Nc2cccc(c2)C(O)=O; n2c(C(=O)Nc1 cc(ccc1)C(=O)O)ccn2C |
3-[(1-methyl-1H-pyrazole-3-carbonyl)amino]benzoic acid |
| 45345 | W1N ZINC000002385923 |
4 | C10 H12 F N O2 | InChI=1S/C10H12FNO2/c11-9 -4-2-1-3-7(9)5-8(12)6-10( 13)14/h1-4,8H,5-6,12H2,(H ,13,14)/t8-/m0/s1; CTZJKXPNBFSWAK-QMMMGPOBSA-N |
Fc1ccccc1CC(N)CC(=O)O; c1ccc(c(c1)CC(CC( =O)O)N)F; c1ccc(c(c1)C[C@@H](CC(=O)O)N)F ; N[CH](CC(O)=O)Cc1ccccc1F; N[C@H](CC(O) =O)Cc1ccccc1F |
(3S)-3-amino-4-(2-fluorophenyl)butanoic acid |
| 45346 | W1O | 1 | C25 H26 F N5 O6 S | InChI=1S/C25H26FN5O6S/c26 -20-11-18-21(31(16-3-4-16 )14-19(23(18)32)24(33)34) 12-22(20)29-7-9-30(10-8-2 9)25(35)28-13-15-1-5-17(6 -2-15)38(27,36)37/h1-2,5- 6,11-12,14,16H,3-4,7-10,1 3H2,(H,28,35)(H,33,34)(H2 ,27,36,37); JCHYNIFGJCKLAU-UHFFFAOYSA-N |
c1cc(ccc1CNC(=O)N2CCN(CC2)c3cc4c(cc3F)C( =O)C(=CN4C5CC5)C(=O)O)S(=O)(=O)N; N[S](= O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C( C(O)=O)C(=O)c4cc3F)C5CC5)cc1 |
1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid |
| 45347 | W1P CHEMBL290916 DB12243 ZINC000018203737 |
20 | C10 H10 N2 O | InChI=1S/C10H10N2O/c1-8-7 -10(13)12(11-8)9-5-3-2-4- 6-9/h2-6H,7H2,1H3; QELUYTUMUWHWMC-UHFFFAOYSA-N |
CC1=NN(C(=O)C1)c2ccccc2; N2(c1ccccc1)C(= O)CC(=N2)C |
5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one |
| 45348 | W1Q | 2 | C19 H18 F N5 O3 S | InChI=1S/C19H18FN5O3S/c20 -14-8-12(9-16-17(14)18(21 )24-10-23-16)11-3-1-4-13( 7-11)29(27,28)25-19(26)15 -5-2-6-22-15/h1,3-4,7-10, 15,22H,2,5-6H2,(H,25,26)( H2,21,23,24)/t15-/m1/s1; MYPYMHPGCIZXEW-OAHLLOKOSA-N |
c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c 3cc4c(c(c3)F)c(ncn4)N; Nc1ncnc2cc(cc(F)c 12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCC N4; Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O )(=O)NC(=O)[CH]4CCCN4; c1cc(cc(c1)S(=O)( =O)NC(=O)C2CCCN2)c3cc4c(c(c3)F)c(ncn4)N |
(2~{S})-~{N}-[3-(4-azanyl-5-fluoranyl-quinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide |
| 45349 | W1S ZINC000075772338 |
1 | C8 H11 N3 O | InChI=1S/C8H11N3O/c9-7(12 )6-2-1-4-11-5-3-10-8(6)11 /h3,5-6H,1-2,4H2,(H2,9,12 )/t6-/m1/s1; VSXNZKCCQSDVAD-ZCFIWIBFSA-N |
NC(=O)[CH]1CCCn2ccnc12; NC(=O)[C@H]1CCCn 2ccnc12; n21CCCC(c1ncc2)C(=O)N; c1cn2c(n 1)C(CCC2)C(=O)N; c1cn2c(n1)[C@H](CCC2)C( =O)N |
(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxamide |
| 45350 | W1T | 1 | C12 H12 F N3 O3 | InChI=1S/C12H12FN3O3/c13- 8-5-6(14)1-2-7(8)11(18)15 -9-3-4-10(17)16-12(9)19/h 1-2,5,9H,3-4,14H2,(H,15,1 8)(H,16,17,19)/t9-/m0/s1; PDXLABFIWQGDLW-VIFPVBQESA-N |
c1cc(c(cc1N)F)C(=O)N[C@H]2CCC(=O)NC2=O; Nc1ccc(c(F)c1)C(=O)N[CH]2CCC(=O)NC2=O; c 1cc(c(cc1N)F)C(=O)NC2CCC(=O)NC2=O; Nc1cc c(c(F)c1)C(=O)N[C@H]2CCC(=O)NC2=O |
4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-benzamide |
| 45351 | W1U | 1 | C24 H36 N4 O4 | InChI=1S/C24H36N4O4/c1-24 (2,3)14-19(22(31)26-18(15 -29)13-17-9-11-25-21(17)3 0)27-23(32)28-12-10-20(28 )16-7-5-4-6-8-16/h4-8,17- 20,29H,9-15H2,1-3H3,(H,25 ,30)(H,26,31)(H,27,32)/t1 7-,18+,19-,20+/m0/s1; RNGRFQJASXSQSF-ZGXWSNOMSA-N |
CC(C)(C)C[C@H](NC(=O)N1CC[C@@H]1c2ccccc2 )C(=O)N[C@@H](CO)C[C@@H]3CCNC3=O; O=C(NC (CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)N1CCC1c 1ccccc1; CC(C)(C)C[C@@H](C(=O)N[C@@H](C[ C@@H]1CCNC1=O)CO)NC(=O)N2CC[C@@H]2c3cccc c3; CC(C)(C)C[CH](NC(=O)N1CC[CH]1c2ccccc 2)C(=O)N[CH](CO)C[CH]3CCNC3=O; CC(C)(C)C C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)N2CCC2c3cc ccc3 |
N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide |
| 45352 | W1V CHEMBL4555896 ZINC000009355845 |
1 | C8 H13 N3 O | InChI=1S/C8H13N3O/c1-5-7( 4-8(9)12)6(2)11(3)10-5/h4 H2,1-3H3,(H2,9,12); JQSGNNVZAVLVHV-UHFFFAOYSA-N |
n1(C)nc(c(CC(N)=O)c1C)C; Cc1c(c(n(n1)C)C )CC(=O)N; Cn1nc(C)c(CC(N)=O)c1C |
2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide |
| 45353 | W1W ZINC000000132758 |
1 | C10 H9 N3 S | InChI=1S/C10H9N3S/c11-8-4 -5-10(13-7-8)14-9-3-1-2-6 -12-9/h1-7H,11H2; XWNFGZLXUDSFQX-UHFFFAOYSA-N |
Nc1cnc(Sc2ncccc2)cc1; Nc1ccc(Sc2ccccn2)n c1; c1ccnc(c1)Sc2ccc(cn2)N |
6-[(pyridin-2-yl)sulfanyl]pyridin-3-amine |
| 45354 | W1X | 2 | C13 H12 F3 N3 O3 | InChI=1S/C13H12F3N3O3/c14 -13(15,16)8-5-6(17)1-2-7( 8)11(21)18-9-3-4-10(20)19 -12(9)22/h1-2,5,9H,3-4,17 H2,(H,18,21)(H,19,20,22)/ t9-/m0/s1; HPKPRXOHNCNKLQ-VIFPVBQESA-N |
c1cc(c(cc1N)C(F)(F)F)C(=O)NC2CCC(=O)NC2= O; Nc1ccc(C(=O)N[CH]2CCC(=O)NC2=O)c(c1)C (F)(F)F; c1cc(c(cc1N)C(F)(F)F)C(=O)N[C@H ]2CCC(=O)NC2=O; Nc1ccc(C(=O)N[C@H]2CCC(= O)NC2=O)c(c1)C(F)(F)F |
4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(trifluoromethyl)benzamide |
| 45355 | W1Y CHEMBL4539197 ZINC000004218603 |
7 | C11 H13 N3 | InChI=1S/C11H13N3/c1-12-7 -10-8-13-14(9-10)11-5-3-2 -4-6-11/h2-6,8-9,12H,7H2, 1H3; SZXULAAYIBSASF-UHFFFAOYSA-N |
CNCc1cnn(c1)c2ccccc2; n1n(cc(CNC)c1)c2cc ccc2 |
N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine |
| 45356 | W1Z ZINC000584905739 |
2 | C23 H11 F23 N2 O3 | InChI=1S/C23H11F23N2O3/c2 4-13(25,12(51)48-10(11(49 )50)5-7-6-47-9-4-2-1-3-8( 7)9)14(26,27)15(28,29)16( 30,31)17(32,33)18(34,35)1 9(36,37)20(38,39)21(40,41 )22(42,43)23(44,45)46/h1- 4,6,10,47H,5H2,(H,48,51)( H,49,50)/t10-/m0/s1; IXXIULSGBKGRTF-JTQLQIEISA-N |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C( C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F) (F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F; c1cc c2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C (C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F )(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F; OC( =O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C (F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F )C(F)(F)C(F)(F)C(F)(F)C(F)(F)F; OC(=O)[C @H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)( F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F )(F)C(F)(F)C(F)(F)C(F)(F)F |
(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid |
| 45357 | W20 | 2 | C19 H17 F2 N5 O3 S | InChI=1S/C19H17F2N5O3S/c2 0-13-6-3-10(11-4-5-12-17( 16(11)21)24-9-25-18(12)22 )8-15(13)30(28,29)26-19(2 7)14-2-1-7-23-14/h3-6,8-9 ,14,23H,1-2,7H2,(H,26,27) (H2,22,24,25); CWXTYUZHOSSKNP-UHFFFAOYSA-N |
c1cc(c(cc1c2ccc3c(c2F)ncnc3N)S(=O)(=O)NC (=O)C4CCCN4)F; Nc1ncnc2c(F)c(ccc12)c3ccc (F)c(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4; c 1cc(c(cc1c2ccc3c(c2F)ncnc3N)S(=O)(=O)NC( =O)[C@@H]4CCCN4)F; Nc1ncnc2c(F)c(ccc12)c 3ccc(F)c(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4 |
(2~{S})-~{N}-[5-(4-azanyl-8-fluoranyl-quinazolin-7-yl)-2-fluoranyl-phenyl]sulfonylpyrrolidine-2-carboxamide |
| 45358 | W21 ZINC000021951982 |
1 | C9 H15 N O3 | InChI=1S/C9H15NO3/c1-6(9( 12)13)10-8(11)7-4-2-3-5-7 /h6-7H,2-5H2,1H3,(H,10,11 )(H,12,13)/t6-/m0/s1; WLHVFWMGYCZXDM-LURJTMIESA-N |
C[C@H](NC(=O)C1CCCC1)C(O)=O; C[CH](NC(=O )C1CCCC1)C(O)=O; C[C@@H](C(=O)O)NC(=O)C1 CCCC1; CC(C(=O)O)NC(=O)C1CCCC1; C1CCCC1C (NC(C(=O)O)C)=O |
N-(cyclopentanecarbonyl)-L-alanine |
| 45359 | W22 DB08717 ZINC000038272443 |
2 | C12 H14 N2 O3 | InChI=1S/C12H14N2O3/c1-14 -7-8-4-2-3-5-9(8)13-10(12 (14)17)6-11(15)16/h2-5,10 ,13H,6-7H2,1H3,(H,15,16)/ t10-/m0/s1; CLWDLBDPVUWYEW-JTQLQIEISA-N |
CN1Cc2ccccc2N[C@H](C1=O)CC(=O)O; CN1Cc2c cccc2N[CH](CC(O)=O)C1=O; CN1Cc2ccccc2NC( C1=O)CC(=O)O; CN1Cc2ccccc2N[C@@H](CC(O)= O)C1=O; O=C2N(Cc1c(cccc1)NC2CC(=O)O)C |
[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid |
| 45360 | W23 CHEMBL1615276 ZINC000064754986 |
2 | C10 H10 F3 N O3 S | InChI=1S/C10H10F3NO3S/c11 -10(12,13)18(16,17)14-4-3 -7-5-9(15)2-1-8(7)6-14/h1 -2,5,15H,3-4,6H2; HADUTEDIBIZUBV-UHFFFAOYSA-N |
c1cc2c(cc1O)CCN(C2)S(=O)(=O)C(F)(F)F; c1 cc2c(cc1O)CC[N@](C2)S(=O)(=O)C(F)(F)F; O c1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F; FC( F)(F)S(=O)(=O)N2Cc1c(cc(O)cc1)CC2 |
2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol |
| 45361 | W24 | 1 | C9 H18 N2 O3 S | InChI=1S/C9H18N2O3S/c1-7- 8(9(12)10-2)5-4-6-11(7)15 (3,13)14/h7-8H,4-6H2,1-3H 3,(H,10,12)/t7-,8-/m0/s1; CPUIXPUDABQXEN-YUMQZZPRSA-N |
CNC(=O)[CH]1CCCN([CH]1C)[S](C)(=O)=O; N1 (CCCC(C1C)C(NC)=O)S(C)(=O)=O; CC1C(CCCN1 S(=O)(=O)C)C(=O)NC; C[C@H]1[C@H](CCCN1S( =O)(=O)C)C(=O)NC; CNC(=O)[C@H]1CCCN([C@H ]1C)[S](C)(=O)=O |
(2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide |
| 45362 | W25 ZINC000002169776 |
1 | C8 H6 F2 O3 | InChI=1S/C8H6F2O3/c9-5-2- 1-4(3-6(5)10)7(11)8(12)13 /h1-3,7,11H,(H,12,13)/t7- /m1/s1; BKHXODARAOCNDJ-SSDOTTSWSA-N |
O[C@@H](C(O)=O)c1ccc(F)c(F)c1; c1cc(c(cc 1C(C(=O)O)O)F)F; c1cc(c(cc1[C@H](C(=O)O) O)F)F; O[CH](C(O)=O)c1ccc(F)c(F)c1; Fc1c cc(cc1F)C(O)C(=O)O |
(2R)-(3,4-difluorophenyl)(hydroxy)acetic acid |
| 45363 | W26 | 2 | C13 H15 N3 O3 | InChI=1S/C13H15N3O3/c1-7- 6-8(14)2-3-9(7)12(18)15-1 0-4-5-11(17)16-13(10)19/h 2-3,6,10H,4-5,14H2,1H3,(H ,15,18)(H,16,17,19)/t10-/ m0/s1; BUTHFOQUICVORE-JTQLQIEISA-N |
Cc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O; Cc 1cc(ccc1C(=O)N[C@H]2CCC(=O)NC2=O)N; Cc1c c(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O; Cc1cc(c cc1C(=O)NC2CCC(=O)NC2=O)N |
4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methyl-benzamide |
| 45364 | W27 | 1 | C12 H14 N2 O | InChI=1S/C12H14N2O/c1-8(1 5)14-9-4-5-12(14)10-3-2-6 -13-11(10)7-9/h2-3,6,9,12 H,4-5,7H2,1H3/t9-,12+/m1/ s1; VZERDZVLLIAWDV-SKDRFNHKSA-N |
CC(=O)N1[CH]2CC[CH]1c3cccnc3C2; CC(=O)N1 C2CCC1c3cccnc3C2; n1cccc2c1CC3CCC2N3C(=O )C; CC(=O)N1[C@@H]2CC[C@H]1c3cccnc3C2 |
1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one |
| 45365 | W28 | 3 | C22 H30 N4 O4 | InChI=1S/C22H30N4O4/c1-13 (2)9-18(21(29)24-16(12-27 )10-15-7-8-23-20(15)28)26 -22(30)19-11-14-5-3-4-6-1 7(14)25-19/h3-6,11,13,15- 16,18,25,27H,7-10,12H2,1- 2H3,(H,23,28)(H,24,29)(H, 26,30)/t15-,16-,18-/m0/s1; GSGDUCVRBYFHMQ-BQFCYCMXSA-N |
CC(C)C[CH](NC(=O)c1[nH]c2ccccc2c1)C(=O)N [CH](CO)C[CH]3CCNC3=O; CC(C)CC(NC(=O)c1c c2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)CO; CC( C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C O)NC(=O)c2cc3ccccc3[nH]2; CC(C)CC(C(=O)N C(CC1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2; CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O) N[C@H](CO)C[C@@H]3CCNC3=O |
N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide |
| 45366 | W29 CHEMBL445245 DB08718 ZINC000039109390 |
1 | C12 H12 O2 S | InChI=1S/C12H12O2S/c1-2-8 -5-6-15-12(8)9-3-4-10(13) 11(14)7-9/h3-7,13-14H,2H2 ,1H3; VXLXQOMDQVQQLA-UHFFFAOYSA-N |
CCc1ccsc1c2ccc(O)c(O)c2; Oc1ccc(cc1O)c2s ccc2CC; CCc1ccsc1c2ccc(c(c2)O)O |
4-(3-ethylthiophen-2-yl)benzene-1,2-diol |
| 45367 | W2A | 5 | C8 H14 N2 O2 S | InChI=1S/C8H14N2O2S/c1-7- 8(6-9)4-3-5-10(7)13(2,11) 12/h7-8H,3-5H2,1-2H3/t7-, 8+/m1/s1; FANJRWOXJRSBJO-SFYZADRCSA-N |
CC1C(CCCN1S(=O)(=O)C)C#N; C[C@@H]1[C@@H] (CCCN1S(=O)(=O)C)C#N; C[CH]1[CH](CCCN1[S ](C)(=O)=O)C#N; C[C@@H]1[C@@H](CCCN1[S]( C)(=O)=O)C#N; N#CC1CCCN(C1C)S(=O)(C)=O |
(2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile |
| 45368 | W2B ZINC000032491747 |
1 | C11 H17 N3 O | InChI=1S/C11H17N3O/c15-11 (9-14-8-4-7-12-14)13-10-5 -2-1-3-6-10/h4,7-8,10H,1- 3,5-6,9H2,(H,13,15); GQNIKYNUDKESIO-UHFFFAOYSA-N |
c1cnn(c1)CC(=O)NC2CCCCC2; O=C(Cn1cccn1)N C2CCCCC2; O=C(NC1CCCCC1)Cn1cccn1 |
N-cyclohexyl-2-(1H-pyrazol-1-yl)acetamide |
| 45369 | W2C | 6 | C22 H24 N4 O2 | InChI=1S/C22H24N4O2/c23-1 3-16-3-7-18(8-4-16)17-5-1 -15(2-6-17)11-19(14-24)26 -22(28)21-12-20(27)9-10-2 5-21/h1-8,14,19-21,24-25, 27H,9-12H2,(H,26,28)/b24- 14+/t19-,20-,21-/m0/s1; IOCQAXABAZCRSK-QCXLXSPFSA-N |
[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)N C(=O)[C@@H]3C[C@H](CCN3)O; c1cc(ccc1CC(C =N)NC(=O)C2CC(CCN2)O)c3ccc(cc3)C#N; O[CH ]1CCN[CH](C1)C(=O)N[CH](Cc2ccc(cc2)c3ccc (cc3)C#N)C=N; O[C@H]1CCN[C@@H](C1)C(=O)N [C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N; O=C (NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3N CCC(O)C3 |
(2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide |
| 45370 | W2D CHEMBL3309989 ZINC000098209544 |
1 | C17 H14 N6 O4 S | InChI=1S/C17H14N6O4S/c18- 17-21-16-11-3-2-10(28(19, 24)25)7-12(11)20-15(23(16 )22-17)6-9-1-4-13-14(5-9) 27-8-26-13/h1-5,7H,6,8H2, (H2,18,22)(H2,19,24,25); ZQQVJQOAKZOWGL-UHFFFAOYSA-N |
c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)S(=O) (=O)N)OCO2; O=S(=O)(N)c1cc2nc(n3nc(nc3c2 cc1)N)Cc4ccc5OCOc5c4; Nc1nn2c(Cc3ccc4OCO c4c3)nc5cc(ccc5c2n1)[S](N)(=O)=O |
2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide |
| 45371 | W2E CHEMBL5267866 ZINC000006394950 |
2 | C16 H12 N2 O3 | InChI=1S/C16H12N2O3/c1-21 -16(20)11-8-6-10(7-9-11)1 4-17-13-5-3-2-4-12(13)15( 19)18-14/h2-9H,1H3,(H,17, 18,19); WBNLAUIGSCBBTF-UHFFFAOYSA-N |
COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2; O= C(OC)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3 |
METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE |
| 45372 | W2F | 2 | C12 H12 Cl N3 O3 | InChI=1S/C12H12ClN3O3/c13 -8-5-6(14)1-2-7(8)11(18)1 5-9-3-4-10(17)16-12(9)19/ h1-2,5,9H,3-4,14H2,(H,15, 18)(H,16,17,19)/t9-/m0/s1; ODBDBMXVJIBLEY-VIFPVBQESA-N |
Nc1ccc(c(Cl)c1)C(=O)N[C@H]2CCC(=O)NC2=O; c1cc(c(cc1N)Cl)C(=O)NC2CCC(=O)NC2=O; Nc 1ccc(c(Cl)c1)C(=O)N[CH]2CCC(=O)NC2=O; c1 cc(c(cc1N)Cl)C(=O)N[C@H]2CCC(=O)NC2=O |
4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-chloranyl-benzamide |
| 45373 | W2G | 2 | C10 H12 O2 S | InChI=1S/C10H12O2S/c11-10 (12)9-3-1-2-8(9)7-4-5-13- 6-7/h4-6,8-9H,1-3H2,(H,11 ,12)/t8-,9-/m1/s1; GTNCFHPRVUWUBC-RKDXNWHRSA-N |
C2C(c1ccsc1)C(C(O)=O)CC2; c1cscc1C2CCCC2 C(=O)O; c1cscc1[C@H]2CCC[C@H]2C(=O)O; OC (=O)[CH]1CCC[CH]1c2cscc2; OC(=O)[C@@H]1C CC[C@@H]1c2cscc2 |
(1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid |
| 45374 | W2H | 4 | C19 H19 N5 O3 S | InChI=1S/C19H19N5O3S/c20- 18-15-7-6-13(10-17(15)22- 11-23-18)12-3-1-4-14(9-12 )28(26,27)24-19(25)16-5-2 -8-21-16/h1,3-4,6-7,9-11, 16,21H,2,5,8H2,(H,24,25)( H2,20,22,23)/t16-/m1/s1; JRXNDYWEXINZFU-MRXNPFEDSA-N |
c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3ccc4 c(c3)ncnc4N; c1cc(cc(c1)S(=O)(=O)NC(=O)[ C@@H]2CCCN2)c3ccc4c(c3)ncnc4N; Nc1ncnc2c c(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@H] 4CCCN4; Nc1ncnc2cc(ccc12)c3cccc(c3)[S](= O)(=O)NC(=O)[CH]4CCCN4 |
(2~{S})-~{N}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide |
| 45375 | W2I ZINC000012480784 |
1 | C12 H18 N2 O | InChI=1S/C12H18N2O/c13-11 -3-1-2-10(8-11)9-14-6-4-1 2(15)5-7-14/h1-3,8,12,15H ,4-7,9,13H2; URVMBDCFIVHKBG-UHFFFAOYSA-N |
c1cc(cc(c1)N)CN2CCC(CC2)O; Nc1cc(CN2CCC( O)CC2)ccc1; Nc1cccc(CN2CCC(O)CC2)c1 |
1-[(3-aminophenyl)methyl]piperidin-4-ol |
| 45376 | W2J ZINC000107114818 |
4 | C7 H15 N O | InChI=1S/C7H15NO/c1-6-2-7 (5-9)4-8-3-6/h6-9H,2-5H2, 1H3/t6-,7-/m1/s1; SSKKCWRWVKPDIA-RNFRBKRXSA-N |
CC1CC(CNC1)CO; C[C@@H]1C[C@H](CNC1)CO; C [CH]1CNC[CH](CO)C1; C[C@H]1CNC[C@H](CO)C 1; C1(CC(CO)CNC1)C |
[(3R,5R)-5-methylpiperidin-3-yl]methanol |
| 45377 | W2K CHEMBL4286130 ZINC000035996921 |
1 | C22 H23 N5 O2 | InChI=1S/C22H23N5O2/c1-26 -10-12-27(13-11-26)19-4-2 -17(3-5-19)21(28)25-20-14 -18(15-24-22(20)29)16-6-8 -23-9-7-16/h2-9,14-15H,10 -13H2,1H3,(H,24,29)(H,25, 28); GPWFEKSGAWXQOP-UHFFFAOYSA-N |
O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4 CCN(C)CC4; CN1CCN(CC1)c2ccc(cc2)C(=O)NC3 =CC(=CNC3=O)c4ccncc4 |
4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide |
| 45378 | W2L | 1 | C10 H20 O2 | InChI=1S/C10H20O2/c1-4-8( 2)7-9(3)5-6-10(11)12/h8-9 H,4-7H2,1-3H3,(H,11,12)/t 8-,9-/m0/s1; LMFRDZYWEWGVPW-IUCAKERBSA-N |
CC[C@H](C)C[C@@H](C)CCC(=O)O; CCC(C)CC(C )CCC(=O)O; CC[C@H](C)C[C@@H](C)CCC(O)=O; CC[CH](C)C[CH](C)CCC(O)=O |
(4~{S},6~{S})-4,6-dimethyloctanoic acid |
| 45379 | W2M CHEMBL5607609 |
3 | C12 H14 N2 O | InChI=1S/C12H14N2O/c15-11 -12(6-3-7-13-12)8-9-4-1-2 -5-10(9)14-11/h1-2,4-5,13 H,3,6-8H2,(H,14,15)/t12-/ m1/s1; ABOZUPQQWCLVDB-GFCCVEGCSA-N |
O=C1Nc2ccccc2C[C]13CCCN3; O=C1Nc2ccccc2C [C@]13CCCN3; c1ccc2c(c1)CC3(CCCN3)C(=O)N 2; N3C2(Cc1c(cccc1)NC2=O)CCC3; c1ccc2c(c 1)C[C@]3(CCCN3)C(=O)N2 |
(2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one |
| 45380 | W2N | 2 | C14 H13 F O | InChI=1S/C14H13FO/c1-10(1 6)11-6-8-12(9-7-11)13-4-2 -3-5-14(13)15/h2-10,16H,1 H3/t10-/m0/s1; TXGWVUKEBDNEBM-JTQLQIEISA-N |
C[C@H](O)c1ccc(cc1)c2ccccc2F; C[C@@H](c1 ccc(cc1)c2ccccc2F)O; C[CH](O)c1ccc(cc1)c 2ccccc2F; CC(c1ccc(cc1)c2ccccc2F)O |
(1~{S})-1-[4-(2-fluorophenyl)phenyl]ethanol |
| 45381 | W2O ZINC000019514483 |
1 | C9 H12 N2 O | InChI=1S/C9H12N2O/c10-8(9 (11)12)6-7-4-2-1-3-5-7/h1 -5,8H,6,10H2,(H2,11,12)/t 8-/m1/s1; OBSIQMZKFXFYLV-MRVPVSSYSA-N |
c1ccc(cc1)C[C@H](C(=O)N)N; N[CH](Cc1cccc c1)C(N)=O; NC(Cc1ccccc1)C(N)=O; c1ccc(cc 1)CC(C(=O)N)N; N[C@H](Cc1ccccc1)C(N)=O |
D-phenylalaninamide |
| 45382 | W2P ZINC000098209545 |
1 | C27 H28 Cl F3 N6 O2 | InChI=1S/C27H28ClF3N6O2/c 1-36(2)12-4-7-24(38)32-11 -14-37-13-10-22-25(37)26( 34-17-33-22)35-19-8-9-23( 21(28)16-19)39-20-6-3-5-1 8(15-20)27(29,30)31/h3,5- 6,8-10,13,15-17H,4,7,11-1 2,14H2,1-2H3,(H,32,38)(H, 33,34,35); NYVVVTXEFVDYBD-UHFFFAOYSA-N |
CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4ccc c(c4)C(F)(F)F)c(Cl)c3)c12; FC(F)(F)c4cc( Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCC N(C)C)ccc4; CN(C)CCCC(=O)NCCn1ccc2c1c(nc n2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F |
N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide |
| 45383 | W2Q | 6 | C24 H26 O4 | InChI=1S/C24H26O4/c1-14-4 -10-19(15-5-6-15)22(21(14 )23(24(25)26)28-18-8-9-18 )17-7-11-20-16(13-17)3-2- 12-27-20/h4,7,10-11,13,15 ,18,23H,2-3,5-6,8-9,12H2, 1H3,(H,25,26)/t23-/m0/s1; IJYFYODKNOUTEK-QHCPKHFHSA-N |
Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC 5CC5)C(O)=O; Cc1ccc(c(c1C(C(=O)O)OC2CC2) c3ccc4c(c3)CCCO4)C5CC5; Cc1ccc(c(c1[C@@H ](C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5; Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC5 CC5)C(O)=O |
(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid |
| 45384 | W2R CHEMBL2322330 ZINC000095585519 |
2 | C29 H33 Cl N6 O4 | InChI=1S/C29H33ClN6O4/c30 -24-18-22(33-28-27-25(31- 19-32-28)11-12-36(27)13-1 5-39-16-14-37)9-10-26(24) 40-23-8-4-7-21(17-23)35-2 9(38)34-20-5-2-1-3-6-20/h 4,7-12,17-20,37H,1-3,5-6, 13-16H2,(H,31,32,33)(H2,3 4,35,38); WDGCQQKABPWBPZ-UHFFFAOYSA-N |
O=C(NC1CCCCC1)Nc5cccc(Oc2ccc(cc2Cl)Nc3nc nc4c3n(cc4)CCOCCO)c5; OCCOCCn1ccc2ncnc(N c3ccc(Oc4cccc(NC(=O)NC5CCCCC5)c4)c(Cl)c3 )c12; c1cc(cc(c1)Oc2ccc(cc2Cl)Nc3c4c(ccn 4CCOCCO)ncn3)NC(=O)NC5CCCCC5 |
1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea |
| 45385 | W2S | 1 | C12 H14 O3 | InChI=1S/C12H14O3/c1-8-4- 2-3-5-9(8)10-6-15-7-11(10 )12(13)14/h2-5,10-11H,6-7 H2,1H3,(H,13,14)/t10-,11- /m0/s1; HRNZEMTYRBZUGX-QWRGUYRKSA-N |
Cc1ccccc1[CH]2COC[CH]2C(O)=O; Cc1ccccc1[ C@@H]2COC[C@@H]2C(O)=O; Cc1ccccc1[C@@H]2 COC[C@@H]2C(=O)O; Cc1ccccc1C2COCC2C(=O)O ; c1ccc(c(c1)C2C(C(=O)O)COC2)C |
(3R,4R)-4-(2-methylphenyl)oxolane-3-carboxylic acid |
| 45386 | W2T | 1 | C26 H24 Cl F N4 O3 | InChI=1S/C26H24ClFN4O3/c1 -13-22(29-15(3)24(13)32-2 3(33)12-27)11-20-19-10-17 (6-9-21(19)31-26(20)35)25 (34)30-14(2)16-4-7-18(28) 8-5-16/h4-11,14,29H,12H2, 1-3H3,(H,30,34)(H,31,35)( H,32,33)/b20-11-/t14-/m1/ s1; IDWBLFLYQVHAFH-LPKQHDGYSA-N |
Cc1c([nH]c(c1NC(=O)CCl)C)C=C2c3cc(ccc3NC 2=O)C(=O)NC(C)c4ccc(cc4)F; C[C@@H](NC(=O )c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)CCl) c3C)/c2c1)c4ccc(F)cc4; Cc1c([nH]c(c1NC(= O)CCl)C)/C=C\2/c3cc(ccc3NC2=O)C(=O)N[C@H ](C)c4ccc(cc4)F; Fc1ccc(cc1)C(C)NC(=O)c1 cc\2c(cc1)NC(=O)C/2=C/c1[NH]c(C)c(NC(=O) CCl)c1C; C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[ nH]c(C)c(NC(=O)CCl)c3C)c2c1)c4ccc(F)cc4 |
(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide |
| 45387 | W2U ZINC000000117564 |
1 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c1-7(9 (12)11-10)13-8-5-3-2-4-6- 8/h2-7H,10H2,1H3,(H,11,12 )/t7-/m0/s1; GSFLSJRVNIXWKZ-ZETCQYMHSA-N |
CC(C(=O)NN)Oc1ccccc1; CC(Oc1ccccc1)C(=O) NN; C[C@@H](C(=O)NN)Oc1ccccc1; C[CH](Oc1 ccccc1)C(=O)NN; C[C@H](Oc1ccccc1)C(=O)NN |
(2S)-2-phenoxypropanehydrazide |
| 45388 | W2V | 1 | C13 H16 O4 | InChI=1S/C13H16O4/c1-16-1 0-4-2-3-9(7-10)11-5-6-17- 8-12(11)13(14)15/h2-4,7,1 1-12H,5-6,8H2,1H3,(H,14,1 5)/t11-,12-/m1/s1; RGWPZWUASAWZRN-VXGBXAGGSA-N |
COc1cccc(c1)[C@H]2CCOC[C@H]2C(=O)O; c2c( C1CCOCC1C(O)=O)cc(cc2)OC; COc1cccc(c1)[C H]2CCOC[CH]2C(O)=O; COc1cccc(c1)[C@H]2CC OC[C@H]2C(O)=O; COc1cccc(c1)C2CCOCC2C(=O )O |
(3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid |
| 45389 | W2W CHEMBL4780673 |
3 | C26 H28 F N7 O3 S | InChI=1S/C26H28FN7O3S/c1- 17-25(29-23-7-6-21(13-22( 23)27)38(36,37)32-11-9-31 (2)10-12-32)30-24-8-3-18( 15-33(24)26(17)35)19-14-2 8-34(16-19)20-4-5-20/h3,6 -8,13-16,20,29H,4-5,9-12H 2,1-2H3; JYTISQGEFSHUIR-UHFFFAOYSA-N |
CC1=C(N=C2C=CC(=CN2C1=O)c3cnn(c3)C4CC4)N c5ccc(cc5F)S(=O)(=O)N6CCN(CC6)C; CN1CCN( CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C( C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2 |
7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one |
| 45390 | W2X ZINC000103560140 |
2 | C15 H24 N2 O8 S | InChI=1S/C15H24N2O8S/c1-7 (6-18)12(14(22)23)25-15(2 4)11(8(2)26)17-10(19)5-3- 4-9(16)13(20)21/h7,9,11-1 2,18,26H,2-6,16H2,1H3,(H, 17,19)(H,20,21)(H,22,23)/ t7-,9+,11+,12-/m1/s1; FZALWIBTYQBPKC-NYBSVBNRSA-N |
C[C@H](CO)[C@@H](OC(=O)[C@@H](NC(=O)CCC[ C@H](N)C(O)=O)C(S)=C)C(O)=O; O=C(OC(C(=O )O)C(C)CO)C(NC(=O)CCCC(C(=O)O)N)C(\S)=C; C[C@H](CO)[C@H](C(=O)O)OC(=O)[C@H](C(=C )S)NC(=O)CCC[C@@H](C(=O)O)N; C[CH](CO)[C H](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C(S )=C)C(O)=O; CC(CO)C(C(=O)O)OC(=O)C(C(=C) S)NC(=O)CCCC(C(=O)O)N |
N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYSINE |
| 45391 | W2Y | 1 | C8 H16 N2 O3 S | InChI=1S/C8H16N2O3S/c1-6- 7(8(9)11)4-3-5-10(6)14(2, 12)13/h6-7H,3-5H2,1-2H3,( H2,9,11)/t6-,7-/m0/s1; ZHLDXLSBRBBGSZ-BQBZGAKWSA-N |
C[CH]1[CH](CCCN1[S](C)(=O)=O)C(N)=O; NC( C1CCCN(S(C)(=O)=O)C1C)=O; C[C@H]1[C@H](C CCN1S(=O)(=O)C)C(=O)N; C[C@H]1[C@H](CCCN 1[S](C)(=O)=O)C(N)=O; CC1C(CCCN1S(=O)(=O )C)C(=O)N |
(2S,3S)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide |
| 45392 | W2Z | 2 | C21 H27 N3 O3 S | InChI=1S/C21H27N3O3S/c1-2 -28(26,27)23-11-9-21(10-1 2-23)8-7-17(20(21)25)19-1 6-6-4-3-5-15(16)18-13-22- 14-24(18)19/h3-6,13-14,17 ,19-20,25H,2,7-12H2,1H3/t 17-,19+,20+/m0/s1; WFTNBEBSRJTXNN-DFQSSKMNSA-N |
CCS(=O)(=O)N1CCC2(CC[C@H]([C@H]2O)[C@H]3 c4ccccc4-c5n3cnc5)CC1; CC[S](=O)(=O)N1CC C2(CC[C@H]([C@H]2O)[C@@H]3n4cncc4c5ccccc 35)CC1; CCS(=O)(=O)N1CCC2(CCC(C2O)C2c3cc ccc3c3cncn32)CC1; CCS(=O)(=O)N1CCC2(CCC( C2O)C3c4ccccc4-c5n3cnc5)CC1; CC[S](=O)(= O)N1CCC2(CC[CH]([CH]2O)[CH]3n4cncc4c5ccc cc35)CC1 |
(1R,2S)-8-(ethanesulfonyl)-2-[(4R,5S,9aM)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-1-ol |
| 45393 | W30 CHEMBL3818649 ZINC000584905749 |
2 | C17 H24 N4 O | InChI=1S/C17H24N4O/c1-13- 8-15(20-17(18)9-13)5-4-14 -10-16(12-19-11-14)21(2)6 -7-22-3/h8-12H,4-7H2,1-3H 3,(H2,18,20); PDIACSYIIWCGFI-UHFFFAOYSA-N |
COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1; Cc1c c(nc(c1)N)CCc2cc(cnc2)N(C)CCOC |
6-(2-(5-((2-methoxyethyl)(methyl)amino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine |
| 45394 | W31 ZINC000263621036 |
4 | C28 H23 Cl3 O4 S | InChI=1S/C28H23Cl3O4S/c1- 16(18-6-3-2-4-7-18)35-26( 34)13-17-10-11-20(29)25(1 2-17)36-28-23(32)14-19(15 -24(28)33)27-21(30)8-5-9- 22(27)31/h2-12,16,19,32H, 13-15H2,1H3/t16-,19-/m0/s 1; SGKXXAIIXVXKBG-LPHOPBHVSA-N |
C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H] (CC2=O)c3c(Cl)cccc3Cl)c1)c4ccccc4; C[C@@ H](c1ccccc1)OC(=O)Cc2ccc(c(c2)SC3=C(C[C@ @H](CC3=O)c4c(cccc4Cl)Cl)O)Cl; CC(c1cccc c1)OC(=O)Cc2ccc(c(c2)SC3=C(CC(CC3=O)c4c( cccc4Cl)Cl)O)Cl; C[CH](OC(=O)Cc1ccc(Cl)c (SC2=C(O)C[CH](CC2=O)c3c(Cl)cccc3Cl)c1)c 4ccccc4; O=C(OC(c1ccccc1)C)Cc4cc(SC3=C(O )CC(c2c(Cl)cccc2Cl)CC3=O)c(Cl)cc4 |
(1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate |
| 45395 | W32 CHEMBL2348415 ZINC000095603165 |
1 | C25 H23 Cl F3 N5 O4 S | InChI=1S/C25H23ClF3N5O4S/ c1-39(36,37)10-9-31-24(35 )15-7-8-30-22-19(11-15)23 (33-14-32-22)34-17-5-6-21 (20(26)13-17)38-18-4-2-3- 16(12-18)25(27,28)29/h2-6 ,11-14H,7-10H2,1H3,(H,31, 35)(H2,30,32,33,34); QRXMEGUJRZKMEO-UHFFFAOYSA-N |
FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc3ncnc2c3C=C( C(=O)NCCS(=O)(=O)C)CCN2)ccc4; CS(=O)(=O) CCNC(=O)C1=Cc2c(ncnc2Nc3ccc(c(c3)Cl)Oc4c ccc(c4)C(F)(F)F)NCC1; C[S](=O)(=O)CCNC(= O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc(c4)C( F)(F)F)c(Cl)c3 |
4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide |
| 45396 | W33 CHEMBL6444 DB08719 |
1 | C18 H21 Cl N2 O3 | InChI=1S/C18H21ClN2O3/c1- 13-11-15(24-21-13)5-3-2-4 -9-22-17-7-6-14(12-16(17) 19)18-20-8-10-23-18/h6-7, 11-12H,2-5,8-10H2,1H3; FCSKOFQQCWLGMV-UHFFFAOYSA-N |
Cc1cc(on1)CCCCCOc2ccc(cc2Cl)C3=NCCO3; Cc 1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1; Clc2 c(OCCCCCc1onc(c1)C)ccc(c2)C3=NCCO3 |
5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE; COMPOUND VII |
| 45397 | W34 | 2 | C12 H17 N O2 | InChI=1S/C12H17NO2/c1-14- 10-4-2-3-9(7-10)11-5-6-15 -8-12(11)13/h2-4,7,11-12H ,5-6,8,13H2,1H3/t11-,12-/ m0/s1; RNGNQMRREZVUSH-RYUDHWBXSA-N |
COc1cccc(c1)C2CCOCC2N; COc1cccc(c1)[CH]2 CCOC[CH]2N; C1(C(N)COCC1)c2cccc(c2)OC; C Oc1cccc(c1)[C@@H]2CCOC[C@@H]2N |
(3R,4S)-4-(3-methoxyphenyl)oxan-3-amine |
| 45398 | W35 CHEMBL266800 DB08720 |
4 | C18 H22 N2 O3 | InChI=1S/C18H22N2O3/c1-14 -13-17(23-20-14)5-3-2-4-1 1-21-16-8-6-15(7-9-16)18- 19-10-12-22-18/h6-9,13H,2 -5,10-12H2,1H3; IWZDYGHUSXWPPM-UHFFFAOYSA-N |
Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NCCO3; N1=C (OCC1)c3ccc(OCCCCCc2onc(c2)C)cc3; Cc1cc( CCCCCOc2ccc(cc2)C3=NCCO3)on1 |
5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE; WIN VI; WIN 52035 |
| 45399 | W36 ZINC000022164121 |
1 | C9 H13 F N2 O2 S | InChI=1S/C9H13FN2O2S/c1-7 -2-3-8(6-9(7)10)12-15(13, 14)5-4-11/h2-3,6,12H,4-5, 11H2,1H3; OCSCDNBRMDMHFR-UHFFFAOYSA-N |
O=S(=O)(Nc1ccc(C)c(F)c1)CCN; Cc1ccc(N[S] (=O)(=O)CCN)cc1F; Cc1ccc(cc1F)NS(=O)(=O) CCN |
2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide |
| 45400 | W37 CHEMBL65024 ZINC000001546454 |
3 | C25 H29 Br N2 O | InChI=1S/C25H29BrN2O/c1-3 -16-28(2)17-6-4-5-7-18-29 -23-12-13-24-21(19-23)14- 15-27-25(24)20-8-10-22(26 )11-9-20/h3,8-15,19H,1,4- 7,16-18H2,2H3; PPLTVWUUFGVURW-UHFFFAOYSA-N |
CN(CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)C C=C; CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3 )c1)CC=C; C[N@@](CCCCCCOc1ccc2c(c1)ccnc2 c3ccc(cc3)Br)CC=C; Brc3ccc(c2nccc1cc(OCC CCCCN(C\C=C)C)ccc12)cc3 |
N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE |