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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 40201 | RWV CHEMBL4521589 ZINC000044511794 |
2 | C11 H19 N3 S | InChI=1S/C11H19N3S/c1-9-1 3-11(8-15-9)7-14-4-2-10(6 -12)3-5-14/h8,10H,2-7,12H 2,1H3; ZEYZIFKDRCDRKU-UHFFFAOYSA-N |
N1(CCC(CC1)CN)Cc2csc(n2)C; Cc1nc(cs1)CN2 CCC(CC2)CN; Cc1scc(CN2CCC(CN)CC2)n1 |
1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}methanamine |
| 40202 | RWX ZINC000068207424 |
4 | C19 H21 Br Cl N7 O4 S | InChI=1S/C19H21BrClN7O4S/ c1-8-12(21)11(20)13(24-8) 17(29)25-9-4-5-28(6-10(9) 32-3)19-26-14(15(33-19)18 (30)31)16-22-7-23-27(16)2 /h7,9-10,24H,4-6H2,1-3H3, (H,25,29)(H,30,31)/t9-,10 +/m1/s1; IXOKPDRRYHAGRW-ZJUUUORDSA-N |
Brc1c(Cl)c(nc1C(=O)NC4C(OC)CN(c2nc(c(s2) C(=O)O)c3ncnn3C)CC4)C; Cc1c(c(c([nH]1)C( =O)NC2CCN(CC2OC)c3nc(c(s3)C(=O)O)c4ncnn4 C)Br)Cl; Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN (C[C@@H]2OC)c3nc(c(s3)C(=O)O)c4ncnn4C)Br )Cl; CO[CH]1CN(CC[CH]1NC(=O)c2[nH]c(C)c( Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C; CO[C@ H]1CN(CC[C@H]1NC(=O)c2[nH]c(C)c(Cl)c2Br) c3sc(C(O)=O)c(n3)c4ncnn4C |
2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid |
| 40203 | RWY CHEMBL39581 ZINC000029328579 |
5 | C15 H13 N O2 S | InChI=1S/C15H13NO2S/c16-1 2-19-11-10-17-13-6-8-15(9 -7-13)18-14-4-2-1-3-5-14/ h1-9H,10-11H2; YQZHGQYIMXWEHI-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2)OCCSC#N; N#CSCCOc1c cc(Oc2ccccc2)cc1; N#CSCCOc2ccc(Oc1ccccc1 )cc2 |
2-(4-phenoxyphenoxy)ethyl thiocyanate |
| 40204 | RWZ | 10 | C22 H38 N2 | InChI=1S/C22H38N2/c1-16(2 )5-4-6-17(3)7-8-23-9-10-2 4-22-20-12-18-11-19(14-20 )15-21(22)13-18/h5,7,18-2 4H,4,6,8-15H2,1-3H3/b17-7 -/t18-,19+,20-,21+,22-; JFIBVDBTCDTBRH-MDXVBTBDSA-N |
CC(=CCC/C(=C\CNCCNC1C2CC3CC(C2)CC1C3)/C) C; CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C 3; CC(C)=CCCC(\C)=C/CNCCNC1C2CC3CC(C2)CC 1C3; CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3) C)C; C(=C\CCC(=C/CNCCNC3C1CC2CC3CC(C1)C2 )\C)(\C)C |
N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine |
| 40205 | RX0 CHEMBL1818050 ZINC000072114852 |
2 | C29 H40 N2 O4 | InChI=1S/C29H40N2O4/c1-35 -17-8-7-15-29(34,25-14-6- 5-13-24(25)21-10-3-2-4-11 -21)23-12-9-16-31(20-23)2 8(33)22-18-26(30)27(32)19 -22/h2-6,10-11,13-14,22-2 3,26-27,32,34H,7-9,12,15- 20,30H2,1H3/t22-,23+,26+, 27-,29-/m0/s1; GBAKDRIJFSDCNN-YJFNBJRFSA-N |
O=C(N3CCCC(C(O)(c2ccccc2c1ccccc1)CCCCOC) C3)C4CC(N)C(O)C4; COCCCC[C](O)([CH]1CCCN (C1)C(=O)[CH]2C[CH](N)[CH](O)C2)c3ccccc3 c4ccccc4; COCCCC[C@@](c1ccccc1c2ccccc2)( [C@@H]3CCCN(C3)C(=O)[C@H]4C[C@H]([C@H](C 4)O)N)O; COCCCCC(c1ccccc1c2ccccc2)(C3CCC N(C3)C(=O)C4CC(C(C4)O)N)O; COCCCC[C@](O) ([C@@H]1CCCN(C1)C(=O)[C@H]2C[C@@H](N)[C@ @H](O)C2)c3ccccc3c4ccccc4 |
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone |
| 40206 | RX3 | 2 | C33 H36 N3 O7 P | InChI=1S/C33H36N3O7P/c37- 31(35-28(32(38)39)19-24-2 0-34-27-16-8-7-14-25(24)2 7)26-15-9-17-29(26)44(41, 42)30(18-22-10-3-1-4-11-2 2)36-33(40)43-21-23-12-5- 2-6-13-23/h1-8,10-14,16,2 0,26,28-30,34H,9,15,17-19 ,21H2,(H,35,37)(H,36,40)( H,38,39)(H,41,42)/t26-,28 +,29-,30-/m1/s1; IMPJIKIXNAGRCR-RRFVUZEHSA-N |
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@ H]3CCC[C@H]3[P@@](O)(=O)[C@H](Cc4ccccc4) NC(=O)OCc5ccccc5; c1ccc(cc1)CC(NC(=O)OCc 2ccccc2)[P@](=O)(C3CCC[C@H]3C(=O)N[C@@H] (Cc4c[nH]c5c4cccc5)C(=O)O)O; c1ccc(cc1)C C(NC(=O)OCc2ccccc2)P(=O)(C3CCCC3C(=O)NC( Cc4c[nH]c5c4cccc5)C(=O)O)O; OC(=O)[CH](C c1c[nH]c2ccccc12)NC(=O)[CH]3CCC[CH]3[P]( O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5; O =C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)C5CCC C5C(=O)NC(C(=O)O)Cc4c3ccccc3nc4 |
N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL)-L-TRYPT OPHAN; RXPA380 |
| 40207 | RX4 CHEMBL1235767 ZINC000013915097 |
3 | C21 H31 N4 O8 P | InChI=1S/C21H31N4O8P/c1-1 2(20(30)23-13(2)19(22)29) 11-34(32,33)17(9-15-7-5-4 -6-8-15)25-21(31)16(10-18 (27)28)24-14(3)26/h4-8,12 -13,16-17H,9-11H2,1-3H3,( H2,22,29)(H,23,30)(H,24,2 6)(H,25,31)(H,27,28)(H,32 ,33)/t12-,13+,16+,17-/m1/ s1; OCAZUTUOYLAIOA-OSRSDYAFSA-N |
CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC (=O)C)O)C(=O)NC(C)C(=O)N; O=C(N)C(NC(=O) C(C)CP(=O)(O)C(NC(=O)C(NC(=O)C)CC(=O)O)C c1ccccc1)C; C[C@H](C[P](O)(=O)[C@H](Cc1c cccc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N [C@@H](C)C(N)=O; C[C@H](C[P@@](=O)([C@H] (Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C)O )C(=O)N[C@@H](C)C(=O)N; C[CH](C[P](O)(=O )[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(C) =O)C(=O)N[CH](C)C(N)=O |
N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine; Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2; RXP407 |
| 40208 | RX5 CHEMBL1276678 DB12416 ZINC000035328520 |
2 | C26 H41 Cl N4 O5 | InChI=1S/C26H41ClN4O5/c1- 28-23(14-19-6-5-12-35-18- 19)16-30-25(32)31-11-4-8- 21(17-31)24(20-7-3-9-22(2 7)15-20)36-13-10-29-26(33 )34-2/h3,7,9,15,19,21,23- 24,28H,4-6,8,10-14,16-18H 2,1-2H3,(H,29,33)(H,30,32 )/t19-,21-,23+,24+/m1/s1; NXWASIVXQMMPLM-ZXMXYHOLSA-N |
CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCN C(=O)OC)c2cccc(Cl)c2)C[C@H]3CCCOC3; Clc1 cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NCC(NC )CC2CCCOC2)C3; CN[CH](CNC(=O)N1CCC[CH](C 1)[CH](OCCNC(=O)OC)c2cccc(Cl)c2)C[CH]3CC COC3; CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(c 3cccc(c3)Cl)OCCNC(=O)OC; CN[C@@H](C[C@H] 1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](c3ccc c(c3)Cl)OCCNC(=O)OC |
methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate; VTP-27999 |
| 40209 | RX6 CHEMBL2024248 ZINC000043169206 |
2 | C26 H41 Cl N4 O5 | InChI=1S/C26H41ClN4O5/c1- 28-16-23(14-19-6-5-12-35- 18-19)30-25(32)31-11-4-8- 21(17-31)24(20-7-3-9-22(2 7)15-20)36-13-10-29-26(33 )34-2/h3,7,9,15,19,21,23- 24,28H,4-6,8,10-14,16-18H 2,1-2H3,(H,29,33)(H,30,32 )/t19-,21-,23+,24+/m1/s1; GCNDDOJRCKHYLZ-ZXMXYHOLSA-N |
Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NC (CC2CCCOC2)CNC)C3; CNCC(CC1CCCOC1)NC(=O) N2CCCC(C2)C(c3cccc(c3)Cl)OCCNC(=O)OC; CN C[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2 )[C@H](c3cccc(c3)Cl)OCCNC(=O)OC; CNC[CH] (C[CH]1CCCOC1)NC(=O)N2CCC[CH](C2)[CH](OC CNC(=O)OC)c3cccc(Cl)c3; CNC[C@H](C[C@H]1 CCCOC1)NC(=O)N2CCC[C@H](C2)[C@@H](OCCNC( =O)OC)c3cccc(Cl)c3 |
methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate |
| 40210 | RX7 ZINC000000359840 |
4 | C10 H17 N O S | InChI=1S/C10H17NOS/c1-8-4 -5-13-9(8)6-11-10(2,3)7-1 2/h4-5,11-12H,6-7H2,1-3H3; IFQLAGXBYFTXBB-UHFFFAOYSA-N |
Cc1ccsc1CNC(C)(C)CO; c1(c(C)ccs1)CNC(C)( C)CO |
2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol |
| 40211 | RX8 CHEMBL383322 DB06530 ZINC000028572103 |
18 | C17 H22 N4 O2 | InChI=1S/C17H22N4O2/c1-4- 23-9-13-20-14-15(21(13)10 -17(2,3)22)11-7-5-6-8-12( 11)19-16(14)18/h5-8,22H,4 ,9-10H2,1-3H3,(H2,18,19); BXNMTOQRYBFHNZ-UHFFFAOYSA-N |
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O; CCO Cc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N; n3c1cc ccc1c2c(nc(n2CC(O)(C)C)COCC)c3N |
1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol; R848; Resiquimod |
| 40212 | RX9 | 0 | C6 H11 N O2 | InChI=1S/C6H11NO2/c1-3-4( 2)5(7)6(8)9/h3,7H2,1-2H3, (H,8,9)/b5-4+; XORZEQZOEIWCJH-SNAWJCMRSA-N |
CCC(C)=C(N)C(O)=O; CC/C(=C(\C(=O)O)/N)/C ; CC/C(C)=C(/N)C(O)=O; CCC(=C(C(=O)O)N)C |
Dehydroisoleucine; (E)-2-azanyl-3-methyl-pent-2-enoic acid |
| 40213 | RXA CHEMBL206435 ZINC000001599708 |
1 | C9 H5 N O3 | InChI=1S/C9H5NO3/c11-7-5- 3-1-2-4-6(5)8(12)10-9(7)1 3/h1-4H,(H,10,12,13); YIOFGHHAURBGSJ-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)C(=O)NC2=O; O=C1NC(=O)c2 ccccc2C1=O; O=C2c1c(cccc1)C(=O)C(=O)N2 |
isoquinoline-1,3,4(2H)-trione |
| 40214 | RXB DB08497 ZINC000013683220 |
2 | C19 H14 N2 O6 | InChI=1S/C19H14N2O6/c1-10 (22)27-16(11-6-3-2-4-7-11 )19(26)20-13-9-5-8-12-14( 13)15(23)18(25)21-17(12)2 4/h2-9,16H,1H3,(H,20,26)( H,21,24,25)/t16-/m0/s1; NKBDSMREMMRFSI-INIZCTEOSA-N |
CC(=O)O[C@@H](c1ccccc1)C(=O)Nc2cccc3c2C( =O)C(=O)NC3=O; CC(=O)O[C@H](C(=O)Nc1cccc 2C(=O)NC(=O)C(=O)c12)c3ccccc3; CC(=O)O[C H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cc ccc3; CC(=O)OC(c1ccccc1)C(=O)Nc2cccc3c2C (=O)C(=O)NC3=O; O=C(OC(c1ccccc1)C(=O)Nc2 cccc3c2C(=O)C(=O)NC3=O)C |
(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate |
| 40215 | RXC DB08498 ZINC000039127174 |
2 | C19 H13 Cl N2 O6 | InChI=1S/C19H13ClN2O6/c1- 9(23)28-16(10-4-2-5-11(20 )8-10)19(27)21-13-7-3-6-1 2-14(13)15(24)18(26)22-17 (12)25/h2-8,16H,1H3,(H,21 ,27)(H,22,25,26)/t16-/m0/ s1; OVSAMUIBGQSLDC-INIZCTEOSA-N |
Clc1cccc(c1)C(OC(=O)C)C(=O)Nc2cccc3c2C(= O)C(=O)NC3=O; CC(=O)O[CH](C(=O)Nc1cccc2C (=O)NC(=O)C(=O)c12)c3cccc(Cl)c3; CC(=O)O C(c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O) NC3=O; CC(=O)O[C@@H](c1cccc(c1)Cl)C(=O)N c2cccc3c2C(=O)C(=O)NC3=O; CC(=O)O[C@H](C (=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(C l)c3 |
(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate |
| 40216 | RXD DB08499 ZINC000039127317 |
1 | C21 H18 F N3 O6 | InChI=1S/C21H18FN3O6/c22- 8-9-31-14-3-1-2-12(10-14) 23-17(26)6-7-18(27)24-13- 4-5-15-16(11-13)19(28)21( 30)25-20(15)29/h1-5,10-11 H,6-9H2,(H,23,26)(H,24,27 )(H,25,29,30); DQXBKUVWJSZHSI-UHFFFAOYSA-N |
c1cc(cc(c1)OCCF)NC(=O)CCC(=O)Nc2ccc3c(c2 )C(=O)C(=O)NC3=O; FCCOc1cccc(c1)NC(=O)CC C(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2; FCCOc1 cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O )c3c2)c1 |
N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide |
| 40217 | RXE CHEMBL5195963 |
3 | C23 H22 Br4 Cl2 N4 O2 | InChI=1S/C23H22Br4Cl2N4O2 /c24-18-19(25)21(27)23-22 (20(18)26)32-12-33(23)10- 2-1-8-30-16(34)5-6-17(35) 31-9-7-13-3-4-14(28)15(29 )11-13/h3-4,11-12H,1-2,5- 10H2,(H,30,34)(H,31,35); HHGOOXRIHBVNFX-UHFFFAOYSA-N |
c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCn2cnc3c2c( c(c(c3Br)Br)Br)Br)Cl)Cl; Clc1ccc(CCNC(=O )CCC(=O)NCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c 23)cc1Cl |
~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]butyl]butanediamide; KN2 |
| 40218 | RXF CHEMBL1885280 ZINC000002566361 |
15 | C15 H18 N6 O6 S | InChI=1S/C15H18N6O6S/c1-4 -27-15-19-12(16-2)17-13(2 0-15)18-14(23)21-28(24,25 )10-8-6-5-7-9(10)11(22)26 -3/h5-8H,4H2,1-3H3,(H3,16 ,17,18,19,20,21,23); ZINJLDJMHCUBIP-UHFFFAOYSA-N |
CCOc1nc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C( =O)OC)NC; CCOc1nc(NC)nc(NC(=O)N[S](=O)(= O)c2ccccc2C(=O)OC)n1 |
methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate; Ethametsulfuron methyl |
| 40219 | RXG | 1 | C12 H10 F N O2 | InChI=1S/C12H10FNO2/c13-1 0-3-5-11(6-4-10)16-9-12(1 5)14-7-1-2-8-14/h1-8H,9H2; ACRFZYHPFRBKAZ-UHFFFAOYSA-N |
c1ccn(c1)C(=O)COc2ccc(cc2)F; C(Oc1ccc(cc 1)F)C(=O)n2cccc2; Fc1ccc(OCC(=O)n2cccc2) cc1 |
2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one |
| 40220 | RXH ZINC000021986245 |
1 | C15 H16 O3 | InChI=1S/C15H16O3/c1-10(1 5(16)18-3)11-4-5-13-9-14( 17-2)7-6-12(13)8-11/h4-10 H,1-3H3/t10-/m0/s1; ZFYFBPCRUQZGJE-JTQLQIEISA-N |
CC(c1ccc2cc(ccc2c1)OC)C(=O)OC; COC(=O)[C @@H](C)c1ccc2cc(OC)ccc2c1; COC(=O)[CH](C )c1ccc2cc(OC)ccc2c1; C[C@@H](c1ccc2cc(cc c2c1)OC)C(=O)OC |
Naproxen Methyl Ester; Methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate; (S)-Methyl 2-(6-methoxynaphthalen-2-yl)propanoate; (S)-Naproxen Methyl Ester; methyl-naproxen; |
| 40221 | RXI | 1 | C18 H20 N6 O4 | InChI=1S/C18H20N6O4/c1-10 -21-22-15-9-24(14(17(26)2 7)8-23(10)15)16(25)11-2-4 -12(5-3-11)19-18(28)20-13 -6-7-13/h2-5,13-14H,6-9H2 ,1H3,(H,26,27)(H2,19,20,2 8)/t14-/m0/s1; NVNVGIHHTGVADY-AWEZNQCLSA-N |
Cc1nnc2n1CC(N(C2)C(=O)c3ccc(cc3)NC(=O)NC 4CC4)C(=O)O; O=C(NC1CC1)Nc1ccc(cc1)C(=O) N1Cc2nnc(C)n2CC1C(=O)O; Cc1nnc2n1C[C@H]( N(C2)C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O; Cc1nnc2CN([CH](Cn12)C(O)=O)C(=O)c3ccc(N C(=O)NC4CC4)cc3; Cc1nnc2CN([C@@H](Cn12)C (O)=O)C(=O)c3ccc(NC(=O)NC4CC4)cc3 |
(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid |
| 40222 | RXJ ZINC000000236863 |
2 | C12 H15 N3 | InChI=1S/C12H15N3/c1-14-6 -8-15(9-7-14)12-4-2-11(10 -13)3-5-12/h2-5H,6-9H2,1H 3; ZSDPKKGOSKXEHN-UHFFFAOYSA-N |
N2(c1ccc(cc1)C#N)CCN(CC2)C; CN1CCN(CC1)c 2ccc(cc2)C#N |
4-(4-methylpiperazin-1-yl)benzonitrile |
| 40223 | RXK ZINC000012358763 |
1 | C7 H12 O2 | InChI=1S/C7H12O2/c8-7(9)6 -4-2-1-3-5-6/h6H,1-5H2,(H ,8,9); NZNMSOFKMUBTKW-UHFFFAOYSA-N |
OC(=O)C1CCCCC1; C1CCC(CC1)C(=O)O | cyclohexanecarboxylic acid |
| 40224 | RXL | 0 | C5 H9 N O2 | InChI=1S/C5H9NO2/c1-3(2)4 (6)5(7)8/h6H2,1-2H3,(H,7, 8); MNDXTFKURVNNSY-UHFFFAOYSA-N |
CC(=C(C(=O)O)N)C; CC(C)=C(N)C(O)=O | Dehydrovaline; 2-azanyl-3-methyl-but-2-enoic acid |
| 40225 | RXM CHEMBL1617 DB01220 ZINC000169621200 |
2 | C43 H51 N3 O11 | InChI=1S/C43H51N3O11/c1-1 9-14-16-46-28(18-19)44-32 -29-30-37(50)25(7)40-31(2 9)41(52)43(9,57-40)55-17- 15-27(54-10)22(4)39(56-26 (8)47)24(6)36(49)23(5)35( 48)20(2)12-11-13-21(3)42( 53)45-33(34(32)46)38(30)5 1/h11-18,20,22-24,27,35-3 6,39,48-51H,1-10H3,(H,45, 53)/b12-11+,17-15+,21-13- /t20-,22+,23+,24+,27-,35- ,36+,39+,43-/m0/s1; NZCRJKRKKOLAOJ-XRCRFVBUSA-N |
N4C(=O)C(C)=CC=CC(C)C(C(C)C(C(C)C(C(C)C( C=COC1(C(=O)c2c(O1)c(c(c5c2c6nc3cc(C)ccn 3c6c4c5O)O)C)C)OC)OC(C)=O)O)O; CO[C@H]1\ C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\ C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H] (O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c5n 6ccc(C)cc6nc5c4c3C2=O; Cc1ccn2c(c1)nc3c2 c4c(c5c3c6c(c(c5O)C)OC(C6=O)(OC=CC(C(C(C (C(C(C(C(C=CC=C(C(=O)N4)C)C)O)C)O)C)OC(= O)C)C)OC)C)O; CO[CH]1C=CO[C]2(C)Oc3c(C)c (O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[C H](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C )c5n6ccc(C)cc6nc5c4c3C2=O; Cc1ccn2c(c1)n c3c2c4c(c5c3c6c(c(c5O)C)O[C@@](C6=O)(O/C =C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@ H]([C@H]([C@H](/C=C/C=C(\C(=O)N4)/C)C)O) C)O)C)OC(=O)C)C)OC)C)O |
(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,1 5-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-2 5-yl acetate; Rifaximin |
| 40226 | RXN | 4 | C24 H22 Cl N5 O4 | InChI=1S/C24H22ClN5O4/c1- 28-17-8-7-15(25)11-19(17) 34-13-18(23(28)32)29-10-9 -16-20(24(29)33)27-30(21( 16)22(26)31)12-14-5-3-2-4 -6-14/h2-8,11,18H,9-10,12 -13H2,1H3,(H2,26,31)/t18- /m0/s1; KIBQDIDFPAQGOU-SFHVURJKSA-N |
CN1C(=O)[CH](COc2cc(Cl)ccc12)N3CCc4c(nn( Cc5ccccc5)c4C(N)=O)C3=O; CN1C(=O)[C@H](C Oc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C( N)=O)C3=O; CN1c2ccc(cc2OC[C@@H](C1=O)N3C Cc4c(nn(c4C(=O)N)Cc5ccccc5)C3=O)Cl; CN1c 2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4C(=O)N)Cc5 ccccc5)C3=O)Cl |
(S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide; 6-[(3S)-8-chloranyl-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide; LIJTF500025 |
| 40227 | RXO | 2 | C6 H6 As N O3 | InChI=1S/C6H6AsNO3/c7-4-1 -2-6(9)5(3-4)8(10)11/h1-3 ,9H,7H2; POYWCBSQXBGKKH-UHFFFAOYSA-N |
c1cc(c(cc1[AsH2])[N+](=O)[O-])O; O=[N+]( [O-])c1cc(ccc1O)[AsH2]; Oc1ccc([AsH2])cc 1[N+]([O-])=O |
4-arsanyl-2-nitrophenol |
| 40228 | RXP DB04318 ZINC000026576087 |
6 | C39 H43 N4 O6 P | InChI=1S/C39H43N4O6P/c40- 37(44)35(24-32-25-41-34-2 2-11-10-21-33(32)34)42-38 (45)31(20-12-19-28-13-4-1 -5-14-28)27-50(47,48)36(2 3-29-15-6-2-7-16-29)43-39 (46)49-26-30-17-8-3-9-18- 30/h1-11,13-18,21-22,25,3 1,35-36,41H,12,19-20,23-2 4,26-27H2,(H2,40,44)(H,42 ,45)(H,43,46)(H,47,48)/t3 1-,35+,36+/m1/s1; YQEMFOGNUTYMTJ-JNBVYXHXSA-N |
c1ccc(cc1)CCCC(CP(=O)(C(Cc2ccccc2)NC(=O) OCc3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C (=O)N; c1ccc(cc1)CCC[C@H](C[P@@](=O)([C@ @H](Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)N[ C@@H](Cc4c[nH]c5c4cccc5)C(=O)N; NC(=O)[C H](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCc3ccc cc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5 ccccc5; O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O )(O)CC(C(=O)NC(C(=O)N)Cc4c3ccccc3nc4)CCC c5ccccc5; NC(=O)[C@H](Cc1c[nH]c2ccccc12) NC(=O)[C@H](CCCc3ccccc3)C[P@@](O)(=O)[C@ @H](Cc4ccccc4)NC(=O)OCc5ccccc5 |
1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOYL-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PHOSPHINIC ACID |
| 40229 | RXQ CHEMBL4852271 |
1 | C26 H16 Cl F2 N3 O3 S | InChI=1S/C26H16ClF2N3O3S/ c27-17-8-6-15(7-9-17)16-1 2-19-20(14-31-26(19)30-13 -16)25(33)23-21(28)10-11- 22(24(23)29)32-36(34,35)1 8-4-2-1-3-5-18/h1-14,32H, (H,30,31); RITQXDGVBQEJQA-UHFFFAOYSA-N |
c1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c [nH]c4c3cc(cn4)c5ccc(cc5)Cl)F; Fc1ccc(N[ S](=O)(=O)c2ccccc2)c(F)c1C(=O)c3c[nH]c4n cc(cc34)c5ccc(Cl)cc5 |
N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide; N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]benzenesulfonamide; LIJTF500127 |
| 40230 | RXR | 2 | C10 H18 N O S2 | InChI=1S/C10H19NOS2/c1-9( 2)7(5-13)8(6-14)10(3,4)11 (9)12/h12-14H,5-6H2,1-4H3; PZEXYXPQVHSRCF-UHFFFAOYSA-N |
CC1(C(=C(C(N1[O])(C)C)CS)CS)C; CC1(C)N([ O])C(C)(C)C(=C1CS)CS; ON1C(C(=C(CS)C1(C) C)CS)(C)C |
[2,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl radical; 3,4-bis(thiomethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxyl radical |
| 40231 | RXS ZINC000019431823 |
11 | C12 H11 N3 | InChI=1S/C12H11N3/c1-10-1 4-5-6-15(10)9-12-4-2-3-11 (7-12)8-13/h2-7H,9H2,1H3; HMXUYPBDUYSWMA-UHFFFAOYSA-N |
n2(Cc1cc(ccc1)C#N)c(ncc2)C; Cc1nccn1Cc2c ccc(c2)C#N |
3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile |
| 40232 | RXT CHEMBL1789941 DB08877 ZINC000043207851 |
13 | C17 H18 N6 | InChI=1S/C17H18N6/c18-7-5 -15(12-3-1-2-4-12)23-10-1 3(9-22-23)16-14-6-8-19-17 (14)21-11-20-16/h6,8-12,1 5H,1-5H2,(H,19,20,21)/t15 -/m1/s1; HFNKQEVNSGCOJV-OAHLLOKOSA-N |
N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc 34; N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4 ; N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH] ccc34; c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H]( CC#N)C4CCCC4; c1c[nH]c2c1c(ncn2)c3cnn(c3 )C(CC#N)C4CCCC4 |
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile; Ruxolitinib |
| 40233 | RXU | 2 | C24 H27 Cl N4 O2 | InChI=1S/C24H27ClN4O2/c1- 26-22(30)14-28-13-17-6-7- 18(25)10-20(17)24(15-28)8 -9-29(23(24)31)21-12-27-1 1-16-4-2-3-5-19(16)21/h6- 7,10-12H,2-5,8-9,13-15H2, 1H3,(H,26,30)/t24-/m1/s1; HGSRDUTVEZMNMN-XMMPIXPASA-N |
CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(CCN(C3=O)c4c ncc5CCCCc45)C1; CNC(=O)CN1Cc2ccc(Cl)cc2C 2(CCN(C2=O)c2cncc3CCCCc32)C1; CNC(=O)CN1 Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4CCCC5) Cl; CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3= O)c4cncc5c4CCCC5)Cl; CNC(=O)CN1Cc2ccc(Cl )cc2[C@@]3(CCN(C3=O)c4cncc5CCCCc45)C1 |
2-[(3'S)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide |
| 40234 | RXV CHEMBL1235773 ZINC000058650072 |
5 | C25 H27 N5 O2 S | InChI=1S/C25H27N5O2S/c1-3 1-20-2-3-23-22(11-20)21(1 7(12-26)13-29-23)6-9-30-7 -4-18(5-8-30)27-14-19-10- 25-24(15-28-19)32-16-33-2 5/h2-3,10-11,13,15,18,27H ,4-9,14,16H2,1H3; NKXJSCXEAVZSMF-UHFFFAOYSA-N |
COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc 4cc5c(cn4)OCS5; COc1ccc2ncc(C#N)c(CCN3CC C(CC3)NCc4cc5SCOc5cn4)c2c1; N#Cc2cnc1c(c c(OC)cc1)c2CCN5CCC(NCc3ncc4OCSc4c3)CC5 |
6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE |
| 40235 | RXW CHEMBL5081717 ZINC000169945583 |
1 | C8 H9 B N2 O2 | InChI=1S/C8H9BN2O2/c1-5-2 -6-4-10-11-8(6)3-7(5)9(12 )13/h2-4,12-13H,1H3,(H,10 ,11); FVSYCXICBAFOGW-UHFFFAOYSA-N |
Cc1cc2cn[nH]c2cc1B(O)O; B(c1cc2c(cc1C)cn [nH]2)(O)O |
(5-methyl-1H-indazol-6-yl)boronic acid; 5-Methyl-1H-indazole-6-boronic acid; 5-METHYL-1H-INDAZOL-6-YL-6-BORONIC ACID; Boronic acid, B-(5-methyl-1H-indazol-6-yl)- |
| 40236 | RXX | 2 | C14 H13 N7 O S | InChI=1S/C14H13N7OS/c1-7- 2-3-9(22-7)13-18-8(5-23-1 3)4-21-6-17-10-11(15)19-1 4(16)20-12(10)21/h2-3,5-6 H,4H2,1H3,(H4,15,16,19,20 ); RYLGZXYODNRSDR-UHFFFAOYSA-N |
Cc1ccc(o1)c2nc(cs2)Cn3cnc4c3nc(nc4N)N; C c1oc(cc1)c2scc(Cn3cnc4c(N)nc(N)nc34)n2; Nc1nc(N)nc2c1ncn2Cc1csc(n1)c1oc(C)cc1 |
9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine |
| 40237 | RXY ZINC000085581141 |
25 | C39 H74 N O8 P | InChI=1S/C39H74NO8P/c1-3- 5-7-9-11-13-15-17-18-20-2 2-24-26-28-30-32-39(42)48 -37(36-47-49(43,44)46-34- 33-40)35-45-38(41)31-29-2 7-25-23-21-19-16-14-12-10 -8-6-4-2/h14,16-18,37H,3- 13,15,19-36,40H2,1-2H3,(H ,43,44)/b16-14-,18-17-/t3 7-/m1/s1; RAMNOXDFBNFSFC-AVWHJSSGSA-N |
CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCC CCCC=CCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC =CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC )COP(=O)(O)OCCN; CCCCCCCC/C=C\CCCCCCCC(= O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(= O)(O)OCCN; CCCCCCCC\C=C/CCCCCCCC(=O)O[C@ H](COC(=O)CCCCCCC\C=C/CCCCCC)CO[P](O)(=O )OCCN; CCCCCCCC\C=C/CCCCCCCC(=O)OC(COP(= O)(O)OCCN)COC(=O)CCCCCCC[C@H]=CCCCCCC |
(7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate |
| 40238 | RXZ CHEMBL5074274 |
1 | C27 H24 F3 N5 O2 | InChI=1S/C27H24F3N5O2/c28 -27(29,30)20-4-5-23(35-15 -13-34(14-16-35)18-21-3-1 -2-10-32-21)22(17-20)33-2 6(36)25-7-6-24(37-25)19-8 -11-31-12-9-19/h1-12,17H, 13-16,18H2,(H,33,36); VURLRACCOCGFDB-UHFFFAOYSA-N |
FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(= O)c4oc(cc4)c5ccncc5)c1; c1ccnc(c1)CN2CCN (CC2)c3ccc(cc3NC(=O)c4ccc(o4)c5ccncc5)C( F)(F)F |
SPHINX31 |
| 40239 | RY | 0 | C9 H16 N3 O8 P | InChI=1S/C9H16N3O8P/c10-5 -1-2-12(9(15)11-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1,4,6-8,13-14H,2-3,1 0H2,(H,11,15)(H2,16,17,18 )/t4-,6-,7-,8-/m1/s1; NWPXZYGTNOANAA-XVFCMESISA-N |
NC1=CCN([CH]2O[CH](CO[P](O)(O)=O)[CH](O) [CH]2O)C(=O)N1; NC1=CCN([C@@H]2O[C@H](CO [P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1; C1 C=C(NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N ; C1C=C(NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H ](O2)COP(=O)(O)O)O)O)N; P(O)(OCC1OC(C(C1 O)O)N2CC=C(NC2=O)N)(O)=O |
5'-3,6-dihydrocytidylic acid |
| 40240 | RY0 | 1 | C22 H20 Cl N3 O2 S | InChI=1S/C22H20ClN3O2S/c2 3-16-5-7-18(8-6-16)28-22( 9-2-10-22)21(27)26-17-4-1 -3-14(11-17)15-12-19(20(2 4)25)29-13-15/h1,3-8,11-1 3H,2,9-10H2,(H3,24,25)(H, 26,27); RSYXQFCNAHJFNA-UHFFFAOYSA-N |
[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC 3)Oc4ccc(cc4)Cl)/N; c1cc(cc(c1)NC(=O)C2( CCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N; NC(= N)c1scc(c1)c2cccc(NC(=O)C3(CCC3)Oc4ccc(C l)cc4)c2 |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclobutane-1-carboxamide |
| 40241 | RY2 CHEMBL5083690 ZINC000169743645 |
1 | C7 H7 B N4 O2 | InChI=1S/C7H7BN4O2/c13-8( 14)6-3-1-2-5(4-6)7-9-11-1 2-10-7/h1-4,13-14H,(H,9,1 0,11,12); XMJKBDSKRITXBW-UHFFFAOYSA-N |
B(c1cccc(c1)c2n[nH]nn2)(O)O; OB(O)c1cccc (c1)c2n[nH]nn2 |
(3-(1H-tetrazol-5-yl)phenyl)boronic acid; [3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid; 3-(1H-Tetrazol-5-yl)phenylboronic Acid; 3-(2H-Tetrazol-5-yl)-phenyl-boronic acid; 3-(TETRAZOL-5-YL)PHENYLBORONIC ACID; Boronic acid,B-[3-(2H-tetrazol-5-yl)phenyl]- |
| 40242 | RY3 ZINC000015206213 |
1 | C12 H15 N O7 | InChI=1S/C12H15NO7/c1-6-9 (14)10(15)11(16)12(19-6)2 0-8-4-2-7(3-5-8)13(17)18/ h2-6,9-12,14-16H,1H3/t6-, 9-,10+,11+,12-/m0/s1; YILIDCGSXCGACV-UOAXWKJLSA-N |
CC1C(C(C(C(O1)Oc2ccc(cc2)[N+](=O)[O-])O) O)O; C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1 )Oc2ccc(cc2)[N+](=O)[O-])O)O)O; C[CH]1O[ CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH]( O)[CH]1O; C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+ ]([O-])=O)[C@H](O)[C@H](O)[C@H]1O |
(2S,3R,4R,5R,6S)-2-methyl-6-[4-[oxidanyl(oxidanylidene)-$l^4-azanyl]phenoxy]oxane-3,4,5-triol |
| 40243 | RY4 ZINC000001494962 |
5 | C8 H12 N2 O2 S | InChI=1S/C8H12N2O2S/c1-13 (11,12)10-8-4-2-7(6-9)3-5 -8/h2-5,10H,6,9H2,1H3; IZJVPNBRAKIMBK-UHFFFAOYSA-N |
C[S](=O)(=O)Nc1ccc(CN)cc1; N(S(C)(=O)=O) c1ccc(cc1)CN; CS(=O)(=O)Nc1ccc(cc1)CN |
N-[4-(aminomethyl)phenyl]methanesulfonamide |
| 40244 | RY5 | 1 | C15 H12 Cl N3 O3 | InChI=1S/C15H12ClN3O3/c16 -10-1-2-12-9(7-10)3-5-15( 12)13(20)19(14(21)17-15)8 -11-4-6-22-18-11/h1-2,4,6 -7H,3,5,8H2,(H,17,21)/t15 -/m0/s1; BIZQWNOTOCHPKD-HNNXBMFYSA-N |
Clc1ccc2c(CC[C]23NC(=O)N(Cc4ccon4)C3=O)c 1; c1cc2c(cc1Cl)CC[C@@]23C(=O)N(C(=O)N3) Cc4ccon4; Clc1ccc2c(CC[C@]23NC(=O)N(Cc4c con4)C3=O)c1; c1cc2c(cc1Cl)CCC23C(=O)N(C (=O)N3)Cc4ccon4 |
(3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione |
| 40245 | RY6 | 2 | C18 H17 N3 O5 | InChI=1S/C18H17N3O5/c19-1 8(26)20-10-6-4-9(5-7-10)1 6(23)21-15-11-2-1-3-14(22 )12(11)8-13(15)17(24)25/h 1-7,13,15,22H,8H2,(H,21,2 3)(H,24,25)(H3,19,20,26)/ t13-,15+/m0/s1; UYUBQOHPPHHZPI-DZGCQCFKSA-N |
NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C (=O)O; NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH]( Cc3c(O)cccc23)C(O)=O; NC(=O)Nc1ccc(cc1)C (=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O; c 1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O) N)C(=O)O; c1cc2c(c(c1)O)C[C@@H]([C@@H]2N C(=O)c3ccc(cc3)NC(=O)N)C(=O)O |
(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| 40246 | RY7 | 5 | C13 H25 N O8 | InChI=1S/C13H25NO8/c1-4-7 (10(18)12(20)13(21)22-4)1 4-6-2-5(3-15)8(16)11(19)9 (6)17/h4-21H,2-3H2,1H3/t4 -,5-,6+,7-,8-,9+,10+,11+, 12-,13+/m1/s1; PFUNPXBPUXETIR-KJEWDVBSSA-N |
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1 N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2 O; CC1C(C(C(C(O1)O)O)O)NC2CC(C(C(C2O)O)O )CO; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1 )O)O)O)N[C@H]2C[C@@H]([C@H]([C@@H]([C@H] 2O)O)O)CO; C[CH]1O[CH](O)[CH](O)[CH](O)[ CH]1N[CH]2C[CH](CO)[CH](O)[CH](O)[CH]2O; C1(CC(C(C(C1O)O)O)CO)NC2C(C(C(O)OC2C)O) O |
4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranose |
| 40247 | RY8 | 6 | C19 H19 N3 O3 S2 | InChI=1S/C19H19N3O3S2/c1- 11-8-16(27(20,24)25)9-17( 12(11)2)22-19(23)15-6-4-1 4(5-7-15)18-10-26-13(3)21 -18/h4-10H,1-3H3,(H,22,23 )(H2,20,24,25); GGIKQVGRVUTAKR-UHFFFAOYSA-N |
Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C) [S](N)(=O)=O; Cc1cc(cc(c1C)NC(=O)c2ccc(c c2)c3csc(n3)C)S(=O)(=O)N |
N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide |
| 40248 | RYA CHEMBL5561159 |
2 | C17 H15 F2 N5 O2 | InChI=1S/C17H15F2N5O2/c1- 4-5-24-9(2)16(26)23(3)13- 8-20-17(22-15(13)24)21-10 -6-11(18)14(25)12(19)7-10 /h1,6-9,25H,5H2,2-3H3,(H, 20,21,22)/t9-/m1/s1; DYKLQWQETZOVEI-SECBINFHSA-N |
CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F )O)F)C; C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c( F)c3)ncc2N(C)C1=O; C[C@H]1N(CC#C)c2nc(Nc 3cc(F)c(O)c(F)c3)ncc2N(C)C1=O; C[C@@H]1C (=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F )C |
(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one |
| 40249 | RYB | 2 | C30 H32 Cl N5 O4 S | InChI=1S/C30H32ClN5O4S/c1 -34(2)11-12-40-24-6-4-21- 15-33-16-27(25(21)14-24)3 6-10-9-30(28(36)37)19-35( 17-22-3-5-23(31)13-26(22) 30)41(38,39)20-29(18-32)7 -8-29/h3-6,13-16H,7-12,17 ,19-20H2,1-2H3/t30-/m1/s1; FLBSSPVVUCLCOS-SSEXGKCCSA-N |
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O) CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N; CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(Cc5ccc(C l)cc45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1; CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN( Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N; CN( C)CCOc1ccc2cncc(N3CC[C]4(CN(Cc5ccc(Cl)cc 45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1; CN( C)CCOc1cc2c(cc1)cncc2N1CCC2(CN(Cc3ccc(Cl )cc32)S(=O)(=O)CC2(C#N)CC2)C1=O |
1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile |
| 40250 | RYC | 1 | C18 H17 N3 O5 | InChI=1S/C18H17N3O5/c19-1 8(26)20-10-6-4-9(5-7-10)1 6(23)21-15-11-2-1-3-14(22 )12(11)8-13(15)17(24)25/h 1-7,13,15,22H,8H2,(H,21,2 3)(H,24,25)(H3,19,20,26)/ t13-,15+/m1/s1; UYUBQOHPPHHZPI-HIFRSBDPSA-N |
NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C (=O)O; NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH]( Cc3c(O)cccc23)C(O)=O; c1cc2c(c(c1)O)C[C@ H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)N)C(=O)O; c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(= O)N)C(=O)O; NC(=O)Nc1ccc(cc1)C(=O)N[C@@H ]2[C@@H](Cc3c(O)cccc23)C(O)=O |
(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| 40251 | RYD ZINC000000158987 |
3 | C8 H9 N3 O | InChI=1S/C8H9N3O/c1-11-8- 3-2-6(5-12)4-7(8)9-10-11/ h2-4,12H,5H2,1H3; HVLCKOBNGNRDPT-UHFFFAOYSA-N |
Cn1nnc2cc(CO)ccc12; Cn1c2ccc(cc2nn1)CO | (1-methylbenzotriazol-5-yl)methanol |
| 40252 | RYE | 2 | C22 H25 N6 O8 S2 | InChI=1S/C22H24N6O8S2/c1- 22(2,20(34)35)36-27-14(12 -10-38-21(23)24-12)16(29) 25-15(19(32)33)17-26-13(1 8(30)31)11(9-37-17)8-28-6 -4-3-5-7-28/h3-7,10,15,17 ,26H,8-9H2,1-2H3,(H5-,23, 24,25,29,30,31,32,33,34,3 5)/p+1/b27-14-/t15-,17+/m 0/s1; ZFKSAQZBKJRFHB-NUYJMBSPSA-O |
CC(C)(O\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(C S1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3 )C(O)=O; CC(C)(ON=C(C(=O)N[CH]([CH]1NC(= C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N )n3)C(O)=O; CC(C)(C(=O)O)ON=C(c1csc(n1)N )C(=O)NC(C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O )C(=O)O; CC(C)(C(=O)O)O/N=C(/c1csc(n1)N) \C(=O)N[C@@H]([C@@H]2NC(=C(CS2)C[n+]3ccc cc3)C(=O)O)C(=O)O |
hydrolyzed ceftazidime; (2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| 40253 | RYF CHEMBL3632736 ZINC000000450245 |
1 | C11 H8 I N5 | InChI=1S/C11H8IN5/c12-7-1 -3-8(4-2-7)16-10-9-5-15-1 7-11(9)14-6-13-10/h1-6H,( H2,13,14,15,16,17); QSDMHOAEIDKWQL-UHFFFAOYSA-N |
Ic1ccc(Nc2ncnc3[nH]ncc23)cc1; c1cc(ccc1N c2c3cn[nH]c3ncn2)I |
~{N}-(4-iodophenyl)-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine |
| 40254 | RYG ZINC000000153520 |
1 | C11 H14 N2 O3 | InChI=1S/C11H14N2O3/c14-1 0-8(4-1-2-6-12-10)13-11(1 5)9-5-3-7-16-9/h3,5,7-8H, 1-2,4,6H2,(H,12,14)(H,13, 15)/t8-/m1/s1; KMCPPIBDTMYPRI-MRVPVSSYSA-N |
c1cc(oc1)C(=O)N[C@@H]2CCCCNC2=O; c1cc(oc 1)C(=O)NC2CCCCNC2=O; O=C1NCCCC[C@H]1NC(= O)c2occc2; O=C1NCCCC[CH]1NC(=O)c2occc2 |
~{N}-[(3~{R})-2-oxidanylideneazepan-3-yl]furan-2-carboxamide |
| 40255 | RYH CHEMBL4287262 ZINC000020297208 |
0 | C14 H11 N O4 | InChI=1S/C14H11NO4/c15-13 (16)9-1-5-11(6-2-9)19-12- 7-3-10(4-8-12)14(17)18/h1 -8H,(H2,15,16)(H,17,18); FIHJPVBFFYAION-UHFFFAOYSA-N |
c1cc(ccc1C(=O)N)Oc2ccc(cc2)C(=O)O; NC(=O )c1ccc(Oc2ccc(cc2)C(O)=O)cc1 |
4-(4-aminocarbonylphenoxy)benzoic acid |
| 40256 | RYI | 1 | C14 H18 N4 O2 S | InChI=1S/C14H18N4O2S/c19- 21(20)7-4-14(9-21)3-1-6-1 8(8-14)13-11-2-5-15-12(11 )16-10-17-13/h2,5,10H,1,3 -4,6-9H2,(H,15,16,17)/t14 -/m1/s1; CIGPPCNTUJESTR-CQSZACIVSA-N |
O=[S]1(=O)CC[C@@]2(CCCN(C2)c3ncnc4[nH]cc c34)C1; c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CCS (=O)(=O)C4; O=S1(=O)CCC2(CCCN(C2)c2ncnc3 [NH]ccc32)C1; O=[S]1(=O)CC[C]2(CCCN(C2)c 3ncnc4[nH]ccc34)C1; c1c[nH]c2c1c(ncn2)N3 CCC[C@]4(C3)CCS(=O)(=O)C4 |
(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione |
| 40257 | RYJ CHEMBL451234 |
1 | C9 H9 F3 N2 O3 S | InChI=1S/C9H9F3N2O3S/c10- 9(11,12)5-14-8(15)6-1-3-7 (4-2-6)18(13,16)17/h1-4H, 5H2,(H,14,15)(H2,13,16,17 ); QTBXXSHAPCGITL-UHFFFAOYSA-N |
c1cc(ccc1C(=O)NCC(F)(F)F)S(=O)(=O)N; N[S ](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)F; O=S( =O)(N)c1ccc(C(=O)NCC(F)(F)F)cc1 |
4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide |
| 40258 | RYK | 2 | C24 H28 N2 O7 | InChI=1S/C24H28N2O7/c1-5- 25-24(27)26-9-8-13-10-17- 22(33-12-32-17)23(30-4)18 (13)19(26)21-14-6-7-16(28 -2)20(29-3)15(14)11-31-21 /h6-7,10,19,21H,5,8-9,11- 12H2,1-4H3,(H,25,27)/t19- ,21+/m1/s1; VMHFTRMCCSRTML-CTNGQTDRSA-N |
CCNC(=O)N1CCc2cc3OCOc3c(OC)c2[CH]1[CH]4O Cc5c4ccc(OC)c5OC; CCNC(=O)N1CCc2cc3c(c(c 2C1C4c5ccc(c(c5CO4)OC)OC)OC)OCO3; CCNC(= O)N1CCc2cc3OCOc3c(OC)c2[C@@H]1[C@H]4OCc5 c4ccc(OC)c5OC; CCNC(=O)N1CCc2cc3c(c(c2[C @@H]1[C@@H]4c5ccc(c(c5CO4)OC)OC)OC)OCO3 |
(5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide |
| 40259 | RYM ZINC000000419911 |
6 | C15 H11 N3 | InChI=1S/C15H11N3/c16-9-1 2-5-7-13(8-6-12)10-18-11- 17-14-3-1-2-4-15(14)18/h1 -8,11H,10H2; KZMYEQMVROHICO-UHFFFAOYSA-N |
N#Cc1ccc(Cn2cnc3ccccc23)cc1; c1ccc2c(c1) ncn2Cc3ccc(cc3)C#N |
4-(benzimidazol-1-ylmethyl)benzenecarbonitrile |
| 40260 | RYN CHEMBL1235774 ZINC000000085378 |
1 | C9 H17 N5 S | InChI=1S/C9H17N5S/c1-5-10 -7-12-8(11-6(2)3)14-9(13- 7)15-4/h6H,5H2,1-4H3,(H2, 10,11,12,13,14); RQVYBGPQFYCBGX-UHFFFAOYSA-N |
CCNc1nc(NC(C)C)nc(SC)n1; CCNc1nc(nc(n1)S C)NC(C)C; S(c1nc(nc(n1)NC(C)C)NCC)C |
N-ethyl-N'-(1-methylethyl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine; Ametryn |
| 40261 | RYO | 1 | C47 H68 O17 | InChI=1S/C47H68O17/c1-10- 11-12-13-14-15-39(51)62-4 3-31(22-41(53)58-9)21-34- 25-37(28(2)48)61-42(54)24 -32(50)23-35-26-38(59-29( 3)49)45(6,7)46(55,63-35)2 7-36-19-30(20-40(52)57-8) 18-33(60-36)16-17-44(4,5) 47(43,56)64-34/h12-17,20, 22,28,32-38,43,48,50,55-5 6H,10-11,18-19,21,23-27H2 ,1-9H3/b13-12+,15-14+,17- 16+,30-20+,31-22+/t28-,32 -,33+,34+,35-,36+,37-,38+ ,43+,46+,47-/m1/s1; MJQUEDHRCUIRLF-TVIXENOKSA-N |
CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C [C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@ @H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/ C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C) C)OC(=O)C)O)[C@@H](C)O; CCCC=CC=CC(=O)O[ CH]1C(C[CH]2C[CH](OC(=O)C[CH](O)C[CH]3C[ CH](OC(C)=O)C(C)(C)[C](O)(C[CH]4CC(C[CH] (O4)C=CC(C)(C)[C]1(O)O2)=CC(=O)OC)O3)[CH ](C)O)=CC(=O)OC; CCCC=CC=CC(=O)OC1C(=CC( =O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC (=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C) C)OC(=O)C)O)C(C)O; CCC/C=C/C=C/C(=O)O[C@ H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@ @H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H ]4CC(/C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2) =C/C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC; O=C (OC)\C=C1\CC2CC3(O)OC(CC(OC(C)=O)C3(C)C) CC(O)CC(=O)OC(CC3C\C(=C/C(=O)OC)C(OC(=O) \C=C\C=C\CCC)C(O)(O3)C(C)(C)C=CC(C1)O2)C (C)O |
bryostatin-1; (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1~3,7~.1~11,15~]nonacos-8-en-12-yl (2E,4E)-octa-2,4-dienoate |
| 40262 | RYP ZINC000000161991 |
5 | C7 H10 N2 | InChI=1S/C7H10N2/c1-8-6-7 -2-4-9-5-3-7/h2-5,8H,6H2, 1H3; DNBWGFKLIBQQSL-UHFFFAOYSA-N |
CNCc1ccncc1 | ~{N}-methyl-1-pyridin-4-yl-methanamine |
| 40263 | RYQ | 1 | C10 H11 N7 S | InChI=1S/C10H11N7S/c1-5-1 4-6(3-18-5)2-17-4-13-7-8( 11)15-10(12)16-9(7)17/h3- 4H,2H2,1H3,(H4,11,12,15,1 6); INTFUQJSFGYBOV-UHFFFAOYSA-N |
Cc1scc(Cn2cnc3c(N)nc(N)nc23)n1; Cc1nc(cs 1)Cn2cnc3c2nc(nc3N)N; Cc1nc(Cn2cnc3c(N)n c(N)nc23)cs1 |
9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine |
| 40264 | RYR | 1 | C22 H20 F3 N3 O2 S | InChI=1S/C22H20F3N3O2S/c1 -21(2,30-17-8-6-15(7-9-17 )22(23,24)25)20(29)28-16- 5-3-4-13(10-16)14-11-18(1 9(26)27)31-12-14/h3-12H,1 -2H3,(H3,26,27)(H,28,29); OQVWICYACULMHT-UHFFFAOYSA-N |
[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C )Oc3ccc(cc3)C(F)(F)F)/N; CC(C)(C(=O)Nc1c ccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(cc3)C(F)(F )F; CC(C)(Oc1ccc(cc1)C(F)(F)F)C(=O)Nc2cc cc(c2)c3csc(c3)C(N)=N |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide |
| 40265 | RYS CHEMBL4762437 |
2 | C16 H19 F3 N4 O3 | InChI=1S/C16H19F3N4O3/c1- 15(26)2-3-22(8-15)14-9(5- 20)10(16(17,18)19)4-13(21 -14)23-6-11(24)12(25)7-23 /h4,11-12,24-26H,2-3,6-8H 2,1H3/t11-,12+,15-/m0/s1; FAXXYODRCHXHTQ-ZOWXZIJZSA-N |
C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3 C[CH](O)[CH](O)C3; C[C@]1(O)CCN(C1)c2nc( cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3; CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C( F)(F)F)C#N)O; C[C@@]1(CCN(C1)c2c(c(cc(n2 )N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O |
6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile |
| 40266 | RYT | 1 | H17 O46 P15 | InChI=1S/H17O46P15/c1-47( 2,3)33-49(7,8)35-51(11,12 )37-53(15,16)39-55(19,20) 41-57(23,24)43-59(27,28)4 5-61(31,32)46-60(29,30)44 -58(25,26)42-56(21,22)40- 54(17,18)38-52(13,14)36-5 0(9,10)34-48(4,5)6/h(H,7, 8)(H,9,10)(H,11,12)(H,13, 14)(H,15,16)(H,17,18)(H,1 9,20)(H,21,22)(H,23,24)(H ,25,26)(H,27,28)(H,29,30) (H,31,32)(H2,1,2,3)(H2,4, 5,6); NXNVLMOFLGVRFT-UHFFFAOYSA-N |
OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(= O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O )OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP( =O)(O)OP(=O)(O)O; O[P](O)(=O)O[P](O)(=O) O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O) (=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O )O[P](O)(=O)O[P](O)(O)=O |
pentadecaphosphate; bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate |
| 40267 | RYU DB03583 ZINC000100033334 |
1 | C22 H23 N3 O5 S | InChI=1S/C22H23N3O5S/c1-2 2(28)16-4-2-3-5-18(16)23- 20(22)19-15-12-14(6-7-17( 15)24-21(19)27)31(29,30)2 5-10-8-13(26)9-11-25/h2-7 ,12-13,23,26,28H,8-11H2,1 H3,(H,24,27)/b20-19-/t22- /m0/s1; AYOAIABDFUJDKQ-SQJPUDIVSA-N |
CC1(c2ccccc2NC1=C3c4cc(ccc4NC3=O)S(=O)(= O)N5CCC(CC5)O)O; C[C@@]1(c2ccccc2NC1=C3c 4cc(ccc4NC3=O)S(=O)(=O)N5CCC(CC5)O)O; C[ C]1(O)C(Nc2ccccc12)=C3C(=O)Nc4ccc(cc34)[ S](=O)(=O)N5CCC(O)CC5; C[C@@]1(O)\C(Nc2c cccc12)=C3\C(=O)Nc4ccc(cc34)[S](=O)(=O)N 5CCC(O)CC5; O=S(=O)(c4cc3\C(=C2\Nc1ccccc 1C2(O)C)C(=O)Nc3cc4)N5CCC(O)CC5 |
(2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE |
| 40268 | RYV CHEMBL310253 |
1 | C9 H12 N2 O3 S | InChI=1S/C9H12N2O3S/c1-2- 11-9(12)7-3-5-8(6-4-7)15( 10,13)14/h3-6H,2H2,1H3,(H ,11,12)(H2,10,13,14); TVIHIVRFUPNIRD-UHFFFAOYSA-N |
CCNC(=O)c1ccc(cc1)[S](N)(=O)=O; CCNC(=O) c1ccc(cc1)S(=O)(=O)N; O=S(=O)(N)c1ccc(C( =O)NCC)cc1 |
N-ethyl-4-sulfamoylbenzamide |
| 40269 | RYW CHEMBL4847260 DB18900 |
1 | C29 H31 Cl F N5 O5 | InChI=1S/C29H31ClFN5O5/c1 -16(27(38)34-25(15-37)19- 9-20(31)12-22(10-19)40-2) 36-14-18-4-3-17(11-23(18) 28(36)39)26-24(30)13-32-2 9(35-26)33-21-5-7-41-8-6- 21/h3-4,9-13,16,21,25,37H ,5-8,14-15H2,1-2H3,(H,34, 38)(H,32,33,35)/t16-,25-/ m1/s1; BVRGQPJKSKKGIH-PUAOIOHZSA-N |
COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C) N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl; C[C@H](C(=O)N[C@H](CO)c1cc(cc(c1)F)OC)N2 Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl; CC(C(=O)NC(CO)c1cc(cc(c1)F)OC)N2Cc3ccc(c c3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl; COc1cc(F )cc(c1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3 C2=O)c4nc(NC5CCOCC5)ncc4Cl |
(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide; ASTX029 |
| 40270 | RYX CHEMBL75113 ZINC000013603126 |
1 | C10 H9 F5 N2 O3 S | InChI=1S/C10H9F5N2O3S/c11 -9(12,10(13,14)15)5-17-8( 18)6-1-3-7(4-2-6)21(16,19 )20/h1-4H,5H2,(H,17,18)(H 2,16,19,20); XRWFNUPDTKOWTL-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F) (F)F; c1cc(ccc1C(=O)NCC(C(F)(F)F)(F)F)S( =O)(=O)N; O=S(=O)(N)c1ccc(C(=O)NCC(F)(F) C(F)(F)F)cc1 |
N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide |
| 40271 | RYY CHEMBL74090 ZINC000001748006 |
2 | C10 H14 N2 O3 S | InChI=1S/C10H14N2O3S/c1-2 -7-12-10(13)8-3-5-9(6-4-8 )16(11,14)15/h3-6H,2,7H2, 1H3,(H,12,13)(H2,11,14,15 ); YWNDDZRHHBUBPB-UHFFFAOYSA-N |
CCCNC(=O)c1ccc(cc1)[S](N)(=O)=O; O=S(=O) (N)c1ccc(C(=O)NCCC)cc1; CCCNC(=O)c1ccc(c c1)S(=O)(=O)N |
N-propyl-4-sulfamoylbenzamide |
| 40272 | RYZ CHEMBL309012 ZINC000013603129 |
1 | C11 H9 F7 N2 O3 S | InChI=1S/C11H9F7N2O3S/c12 -9(13,10(14,15)11(16,17)1 8)5-20-8(21)6-1-3-7(4-2-6 )24(19,22)23/h1-4H,5H2,(H ,20,21)(H2,19,22,23); NITAUHAUSHVTPT-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F) (F)C(F)(F)F; c1cc(ccc1C(=O)NCC(C(C(F)(F) F)(F)F)(F)F)S(=O)(=O)N; O=S(=O)(N)c1ccc( C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)cc1 |
N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide |
| 40273 | RZ0 CHEMBL75131 |
1 | C11 H16 N2 O3 S | InChI=1S/C11H16N2O3S/c1-2 -3-8-13-11(14)9-4-6-10(7- 5-9)17(12,15)16/h4-7H,2-3 ,8H2,1H3,(H,13,14)(H2,12, 15,16); QBMVMGJMEIVTPO-UHFFFAOYSA-N |
CCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O; CCCCNC (=O)c1ccc(cc1)S(=O)(=O)N; O=S(=O)(N)c1cc c(C(=O)NCCCC)cc1 |
N-butyl-4-sulfamoylbenzamide |
| 40274 | RZ1 ZINC000095920738 |
1 | C12 H9 F9 N2 O3 S | InChI=1S/C12H9F9N2O3S/c13 -9(14,10(15,16)11(17,18)1 2(19,20)21)5-23-8(24)6-1- 3-7(4-2-6)27(22,25)26/h1- 4H,5H2,(H,23,24)(H2,22,25 ,26); OHMRMSKDZFRLDB-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F )(F)C(F)(F)F)cc1; N[S](=O)(=O)c1ccc(cc1) C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F; c1 cc(ccc1C(=O)NCC(C(C(C(F)(F)F)(F)F)(F)F)( F)F)S(=O)(=O)N |
N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide |
| 40275 | RZ4 ZINC000002168271 |
0 | C7 H15 N O3 | InChI=1S/C7H15NO3/c1-7(2, 3)11-4-5(8)6(9)10/h5H,4,8 H2,1-3H3,(H,9,10)/t5-/m0/ s1; DDCPKNYKNWXULB-YFKPBYRVSA-N |
CC(C)(C)OC[C@H](N)C(O)=O; O=C(O)C(N)COC( C)(C)C; CC(C)(C)OC[C@@H](C(=O)O)N; CC(C) (C)OC[CH](N)C(O)=O; CC(C)(C)OCC(C(=O)O)N |
O-tert-butyl-L-serine |
| 40276 | RZ5 CHEMBL149507 |
1 | C12 H18 N2 O3 S | InChI=1S/C12H18N2O3S/c1-2 -3-4-9-14-12(15)10-5-7-11 (8-6-10)18(13,16)17/h5-8H ,2-4,9H2,1H3,(H,14,15)(H2 ,13,16,17); KESWXTXQYSIIJQ-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(C(=O)NCCCCC)cc1; CCCCCNC (=O)c1ccc(cc1)[S](N)(=O)=O; CCCCCNC(=O)c 1ccc(cc1)S(=O)(=O)N |
N-pentyl-4-sulfamoylbenzamide |
| 40277 | RZ7 ZINC000095920737 |
1 | C13 H9 F11 N2 O3 S | InChI=1S/C13H9F11N2O3S/c1 4-9(15,10(16,17)11(18,19) 12(20,21)13(22,23)24)5-26 -8(27)6-1-3-7(4-2-6)30(25 ,28)29/h1-4H,5H2,(H,26,27 )(H2,25,28,29); UNQYCDLUSWEEGH-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F )(F)C(F)(F)C(F)(F)F)cc1; c1cc(ccc1C(=O)N CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)S( =O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)NCC (F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide |
| 40278 | RZ8 CHEMBL72963 ZINC000013603120 |
1 | C13 H20 N2 O3 S | InChI=1S/C13H20N2O3S/c1-2 -3-4-5-10-15-13(16)11-6-8 -12(9-7-11)19(14,17)18/h6 -9H,2-5,10H2,1H3,(H,15,16 )(H2,14,17,18); KLHBIQFDNTURJX-UHFFFAOYSA-N |
CCCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O; CCCC CCNC(=O)c1ccc(cc1)S(=O)(=O)N; O=S(=O)(N) c1ccc(C(=O)NCCCCCC)cc1 |
N-hexyl-4-sulfamoylbenzamide |
| 40279 | RZ9 | 1 | C13 H14 N6 O2 | InChI=1S/C13H14N6O2/c20-1 3-18-17-12(21-13)8-2-1-5- 19(6-8)11-9-3-4-14-10(9)1 5-7-16-11/h3-4,7-8H,1-2,5 -6H2,(H,18,20)(H,14,15,16 )/t8-/m0/s1; FSJZPCQWTVULBE-QMMMGPOBSA-N |
c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4 ; O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]ccc21 ; O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4[nH]cc c34; c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)C4 =NNC(=O)O4; O=C1NN=C(O1)[C@H]2CCCN(C2)c3 ncnc4[nH]ccc34 |
5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one |
| 40280 | RZA CHEMBL4798024 |
2 | C15 H17 F3 N4 O3 | InChI=1S/C15H17F3N4O3/c1- 7-10(23)6-22(7)14-8(3-19) 9(15(16,17)18)2-13(20-14) 21-4-11(24)12(25)5-21/h2, 7,10-12,23-25H,4-6H2,1H3/ t7-,10+,11-,12+/m0/s1; HARCSJOAFSSBOB-FPQWWODTSA-N |
CC1C(CN1c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F )F)C#N)O; C[CH]1[CH](O)CN1c2nc(cc(c2C#N) C(F)(F)F)N3C[CH](O)[CH](O)C3; C[C@H]1[C@ H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H]( O)[C@H](O)C3; C[C@H]1[C@@H](CN1c2c(c(cc( n2)N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O |
6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile |
| 40281 | RZB CHEMBL4858542 ZINC000584625831 |
1 | C17 H16 Cl N5 O3 | InChI=1S/C17H16ClN5O3/c18 -12-3-7-15(8-4-12)26-14-5 -1-11(2-6-14)17-20-22-23( 21-17)10-13(19)9-16(24)25 /h1-8,13H,9-10,19H2,(H,24 ,25)/t13-/m1/s1; VSQILWJHLPJYGP-CYBMUJFWSA-N |
c1cc(ccc1c2nnn(n2)CC(CC(=O)O)N)Oc3ccc(cc 3)Cl; N[CH](Cn1nnc(n1)c2ccc(Oc3ccc(Cl)cc 3)cc2)CC(O)=O; c1cc(ccc1c2nnn(n2)C[C@@H] (CC(=O)O)N)Oc3ccc(cc3)Cl; N[C@@H](Cn1nnc (n1)c2ccc(Oc3ccc(Cl)cc3)cc2)CC(O)=O |
(3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid |
| 40282 | RZC | 1 | C21 H19 Cl2 N3 O2 S | InChI=1S/C21H19Cl2N3O2S/c 1-21(2,28-15-6-7-16(22)17 (23)10-15)20(27)26-14-5-3 -4-12(8-14)13-9-18(19(24) 25)29-11-13/h3-11H,1-2H3, (H3,24,25)(H,26,27); ZMABEZJRHJFFQS-UHFFFAOYSA-N |
CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc 3ccc(c(c3)Cl)Cl; CC(C)(Oc1ccc(Cl)c(Cl)c1 )C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N; [H]/N= C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3cc c(c(c3)Cl)Cl)\N |
2-[3,4-bis(chloranyl)phenoxy]-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide |
| 40283 | RZD ZINC000098209382 |
1 | C20 H29 N4 O6 P | InChI=1S/C20H29N4O6P/c1-1 4(25)23-16(13-30-31(27,28 )29)12-24-10-4-7-19(24)20 (26)21-9-8-15-11-22-18-6- 3-2-5-17(15)18/h2-3,5-6,1 1,16,19,22H,4,7-10,12-13H 2,1H3,(H,21,26)(H,23,25)( H2,27,28,29)/t16-,19+/m1/ s1; FDBFLFSQEGXOJR-APWZRJJASA-N |
CC(=O)NC(CN1CCCC1C(=O)NCCc2c[nH]c3c2cccc 3)COP(=O)(O)O; CC(=O)N[C@@H](CO[P](O)(O) =O)CN1CCC[C@H]1C(=O)NCCc2c[nH]c3ccccc23; CC(=O)N[C@H](C[N@@]1CCC[C@H]1C(=O)NCCc2 c[nH]c3c2cccc3)COP(=O)(O)O; CC(=O)N[CH]( CO[P](O)(O)=O)CN1CCC[CH]1C(=O)NCCc2c[nH] c3ccccc23; O=P(O)(O)OCC(NC(=O)C)CN3C(C(= O)NCCc2c1ccccc1nc2)CCC3 |
(2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate |
| 40284 | RZE CHEMBL4852381 |
1 | C16 H14 Cl F N6 O3 | InChI=1S/C16H14ClFN6O3/c1 7-10-5-13(18)16(20-7-10)2 7-12-3-1-9(2-4-12)15-21-2 3-24(22-15)8-11(19)6-14(2 5)26/h1-5,7,11H,6,8,19H2, (H,25,26)/t11-/m0/s1; ZEGMEJVULDALSH-NSHDSACASA-N |
c1cc(ccc1c2nnn(n2)C[C@H](CC(=O)O)N)Oc3c( cc(cn3)Cl)F; c1cc(ccc1c2nnn(n2)CC(CC(=O) O)N)Oc3c(cc(cn3)Cl)F; N[C@H](Cn1nnc(n1)c 2ccc(Oc3ncc(Cl)cc3F)cc2)CC(O)=O; N[CH](C n1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2)CC(O)= O |
(3~{S})-3-azanyl-4-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid |
| 40285 | RZF | 2 | C24 H20 Cl2 N4 O3 | InChI=1S/C24H20Cl2N4O3/c1 -27-21(31)12-29-13-24(19- 9-16(26)4-5-17(19)22(29)3 2)6-7-30(23(24)33)20-11-2 8-10-14-2-3-15(25)8-18(14 )20/h2-5,8-11H,6-7,12-13H 2,1H3,(H,27,31)/t24-/m1/s 1; JZJCSVMJFIAMQB-XMMPIXPASA-N |
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc 4)Cl)c5cc(ccc5C1=O)Cl; CNC(=O)CN1CC2(CCN (C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)C l; CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccc(C l)cc34)c5cc(Cl)ccc5C1=O; CNC(=O)CN1C[C@] 2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)cc c5C1=O; Clc1cc2c(cc1)cncc2N1CCC2(CN(CC(= O)NC)C(=O)c3ccc(Cl)cc32)C1=O |
2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide |
| 40286 | RZG CHEMBL148763 ZINC000000106888 |
6 | C8 H9 N O4 S | InChI=1S/C8H9NO4S/c1-13-8 (10)6-2-4-7(5-3-6)14(9,11 )12/h2-5H,1H3,(H2,9,11,12 ); XLOVNJUCAFIANM-UHFFFAOYSA-N |
COC(=O)c1ccc(cc1)S(=O)(=O)N; COC(=O)c1cc c(cc1)[S](N)(=O)=O |
methyl 4-sulfamoylbenzoate |
| 40287 | RZH ZINC000001235022 |
1 | C13 H17 Br N2 | InChI=1S/C13H17BrN2/c1-3- 9-6-10(14)7-12-11(4-5-15) 8(2)16-13(9)12/h6-7,16H,3 -5,15H2,1-2H3; ACKQOFWBYVUXTK-UHFFFAOYSA-N |
CCc1cc(cc2c1[nH]c(c2CCN)C)Br; CCc1cc(Br) cc2c(CCN)c(C)[nH]c12 |
2-(5-BROMO-7-ETHYL-2-METHYL-1H-INDOLE-3-YL)ETHAN-1-AMIN |
| 40288 | RZI | 2 | C12 H13 N7 S | InChI=1S/C12H13N7S/c13-9- 8-10(18-12(14)17-9)19(5-1 5-8)3-7-4-20-11(16-7)6-1- 2-6/h4-6H,1-3H2,(H4,13,14 ,17,18); TXIARNZSMRYOQY-UHFFFAOYSA-N |
Nc1nc(N)nc2c1ncn2Cc1csc(n1)C1CC1; Nc1nc( N)c2ncn(Cc3csc(n3)C4CC4)c2n1; c1c(nc(s1) C2CC2)Cn3cnc4c3nc(nc4N)N |
9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine |
| 40289 | RZJ ZINC000074941908 |
5 | C10 H14 N2 O2 S | InChI=1S/C10H14N2O2S/c1-1 2-6-2-3-8-4-5-9(7-10(8)12 )15(11,13)14/h4-5,7H,2-3, 6H2,1H3,(H2,11,13,14); OUJFDUTZTPBMDN-UHFFFAOYSA-N |
CN1CCCc2c1cc(cc2)S(=O)(=O)N; CN1CCCc2ccc (cc12)[S](N)(=O)=O |
1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide |
| 40290 | RZK CHEMBL4875329 |
1 | C10 H13 N5 O | InChI=1S/C10H13N5O/c1-16- 9-4-2-8(3-5-9)10-12-14-15 (13-10)7-6-11/h2-5H,6-7,1 1H2,1H3; FHPKDNRSYHKLSG-UHFFFAOYSA-N |
COc1ccc(cc1)c2nnn(n2)CCN; COc1ccc(cc1)c2 nnn(CCN)n2 |
2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine |
| 40291 | RZL | 1 | C21 H20 Br N3 O2 S | InChI=1S/C21H20BrN3O2S/c1 -21(2,27-17-8-6-15(22)7-9 -17)20(26)25-16-5-3-4-13( 10-16)14-11-18(19(23)24)2 8-12-14/h3-12H,1-2H3,(H3, 23,24)(H,25,26); BDZZOEARWYDXMO-UHFFFAOYSA-N |
CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc 3ccc(cc3)Br; [H]/N=C(/c1cc(cs1)c2cccc(c2 )NC(=O)C(C)(C)Oc3ccc(cc3)Br)\N; CC(C)(Oc 1ccc(Br)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N )=N |
2-(4-bromanylphenoxy)-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide |
| 40292 | RZM CHEMBL3786370 ZINC000139526996 |
2 | C12 H23 N O9 | InChI=1S/C12H23NO9/c14-1- 4-7(17)11(5(2-15)13-4)22- 12-10(20)9(19)8(18)6(3-16 )21-12/h4-20H,1-3H2/t4-,5 -,6-,7-,8-,9+,10-,11-,12- /m1/s1; AZDBETUGBOOBRU-BBFNFCGLSA-N |
C(C1C(C(C(N1)CO)OC2C(C(C(C(O2)CO)O)O)O)O )O; OC[C@H]1N[C@H](CO)[C@@H](O[C@H]2O[C@ H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O; OC[CH]1N[CH](CO)[CH](O[CH]2O[CH](CO)[CH ](O)[CH](O)[CH]2O)[CH]1O; O(C1C(O)C(NC1C O)CO)C2OC(C(O)C(O)C2O)CO; C([C@@H]1[C@H] ([C@@H]([C@H](N1)CO)O[C@@H]2[C@@H]([C@H] ([C@@H]([C@H](O2)CO)O)O)O)O)O |
(2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl alpha-D-glucopyranoside; (2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl alpha-D-glucoside; (2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl D-glucoside; (2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl glucoside |
| 40293 | RZN CHEMBL4850613 ZINC000000346020 |
2 | C13 H12 O2 | InChI=1S/C13H12O2/c14-10- 11-6-8-13(9-7-11)15-12-4- 2-1-3-5-12/h1-9,14H,10H2; FEOMFFKZOZMBKD-UHFFFAOYSA-N |
c1ccc(cc1)Oc2ccc(cc2)CO; OCc1ccc(Oc2cccc c2)cc1 |
(4-phenoxyphenyl)methanol |
| 40294 | RZO | 1 | C6 H12 Cl2 O7 P2 | InChI=1S/C6H12Cl2O7P2/c1- 5(4-9)2-3-15-17(13,14)6(7 ,8)16(10,11)12/h2,9H,3-4H 2,1H3,(H,13,14)(H2,10,11, 12)/b5-2+; ANMIMWNFRRKSMF-GORDUTHDSA-N |
CC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)CO; C/ C(=C\COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/CO; C C(CO)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O; CC(/CO)=C\CO[P](O)(=O)C(Cl)(Cl)[P](O)(O )=O |
[bis(chloranyl)-[[(E)-3-methyl-4-oxidanyl-but-2-enoxy]-oxidanyl-phosphoryl]methyl]phosphonic acid |
| 40295 | RZP | 7 | C12 H21 N O12 P2 | InChI=1S/C12H21NO12P2/c1- 7(14)13-9(3-5-11(17)18)26 (21,25-27(22,23)24)6-8(12 (19)20)2-4-10(15)16/h8-9H ,2-6H2,1H3,(H,13,14)(H,15 ,16)(H,17,18)(H,19,20)(H2 ,22,23,24)/t8-,9-,26-/m1/ s1; UGEFVXZLVYNKBK-IFMBPYNJSA-N |
CC(=O)NC(CCC(=O)O)P(=O)(CC(CCC(=O)O)C(=O )O)OP(=O)(O)O; CC(=O)N[C@@H](CCC(O)=O)[P @@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)( O)=O; CC(=O)N[CH](CCC(O)=O)[P](=O)(C[CH] (CCC(O)=O)C(O)=O)O[P](O)(O)=O; CC(=O)N[C @@H](CCC(=O)O)[P@@](=O)(C[C@@H](CCC(=O)O )C(=O)O)OP(=O)(O)O |
(2~{S})-2-[[[(1~{R})-1-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid |
| 40296 | RZR | 1 | C19 H19 N3 O4 | InChI=1S/C19H19N3O4/c1-20 -19(26)21-13-8-6-11(7-9-1 3)17(23)22-16-14-5-3-2-4- 12(14)10-15(16)18(24)25/h 2-9,15-16H,10H2,1H3,(H,22 ,23)(H,24,25)(H2,20,21,26 )/t15-,16-/m0/s1; BAKOSBATOMEZBB-HOTGVXAUSA-N |
CNC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3ccc cc23)C(O)=O; CNC(=O)Nc1ccc(cc1)C(=O)NC2c 3ccccc3CC2C(=O)O; CNC(=O)Nc1ccc(cc1)C(=O )N[C@H]2c3ccccc3C[C@@H]2C(=O)O; CNC(=O)N c1ccc(cc1)C(=O)N[C@@H]2[C@H](Cc3ccccc23) C(O)=O; CNC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc c2CC1C(=O)O |
(1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
| 40297 | RZS ZINC000019483176 |
6 | C8 H9 N3 | InChI=1S/C8H9N3/c1-2-10-8 -4-3-7(5-9)6-11-8/h3-4,6H ,2H2,1H3,(H,10,11); MVJDUNKELBBNKM-UHFFFAOYSA-N |
CCNc1ccc(cn1)C#N | 6-(ethylamino)pyridine-3-carbonitrile |
| 40298 | RZT | 1 | C24 H25 Cl N4 O2 S | InChI=1S/C24H25ClN4O2S/c2 5-17-4-6-20(7-5-17)31-24( 10-8-18(26)9-11-24)23(30) 29-19-3-1-2-15(12-19)16-1 3-21(22(27)28)32-14-16/h1 -7,12-14,18H,8-11,26H2,(H 3,27,28)(H,29,30)/t18-,24 +; YXEQPZNNSMUOEW-OWWJJEGGSA-N |
N[C@H]1CC[C@](CC1)(Oc2ccc(Cl)cc2)C(=O)Nc 3cccc(c3)c4csc(c4)C(N)=N; N[CH]1CC[C](CC 1)(Oc2ccc(Cl)cc2)C(=O)Nc3cccc(c3)c4csc(c 4)C(N)=N; c1cc(cc(c1)NC(=O)C2(CCC(CC2)N) Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N; [H]/N=C(/ c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(CC3)N)Oc 4ccc(cc4)Cl)\N |
4-azanyl-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide |
| 40299 | RZU | 4 | C26 H23 Cl N4 O3 | InChI=1S/C26H23ClN4O3/c1- 28-23(33)26(8-9-26)31-15- 25(20-12-17(27)6-7-19(20) 22(31)32)10-11-30(24(25)3 4)21-14-29-13-16-4-2-3-5- 18(16)21/h2-7,12-14H,8-11 ,15H2,1H3,(H,28,33)/t25-/ m1/s1; FLEUPKADUSMVNQ-RUZDIDTESA-N |
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc cc5)c6cc(ccc6C2=O)Cl; CNC(=O)C1(CC1)N2C[ C@]3(CCN(C3=O)c4cncc5ccccc45)c6cc(Cl)ccc 6C2=O; CNC(=O)C1(CC1)N1CC2(CCN(C2=O)c2cn cc3ccccc32)c2cc(Cl)ccc2C1=O; CNC(=O)C1(C C1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc (ccc6C2=O)Cl; CNC(=O)C1(CC1)N2C[C]3(CCN( C3=O)c4cncc5ccccc45)c6cc(Cl)ccc6C2=O |
1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide |
| 40300 | RZV ZINC000096273092 |
1 | C12 H20 N O9 P | InChI=1S/C12H20NO9P/c1-7( 14)13-9(3-5-11(17)18)23(2 1,22)6-8(12(19)20)2-4-10( 15)16/h8-9H,2-6H2,1H3,(H, 13,14)(H,15,16)(H,17,18)( H,19,20)(H,21,22)/t8-,9-/ m1/s1; ZYUHYZCJHIQCIO-RKDXNWHRSA-N |
CC(=O)N[C@@H](CCC(=O)O)P(=O)(C[C@@H](CCC (=O)O)C(=O)O)O; CC(=O)N[CH](CCC(O)=O)[P] (O)(=O)C[CH](CCC(O)=O)C(O)=O; CC(=O)N[C@ @H](CCC(O)=O)[P](O)(=O)C[C@@H](CCC(O)=O) C(O)=O; CC(=O)NC(CCC(=O)O)P(=O)(CC(CCC(= O)O)C(=O)O)O |
(2~{S})-2-[[[(1~{R})-1-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid |
| 40301 | RZW CHEMBL449065 ZINC000040829644 |
6 | C14 H17 N O4 | InChI=1S/C14H17NO4/c1-8-6 -11(16)15(2)13-9(17-3)7-1 0(18-4)14(19-5)12(8)13/h6 -7H,1-5H3; PJUNWPXRLZUYPB-UHFFFAOYSA-N |
O=C2C=C(c1c(OC)c(OC)cc(OC)c1N2C)C; COc1c c(OC)c2N(C)C(=O)C=C(C)c2c1OC; CC1=CC(=O) N(c2c1c(c(cc2OC)OC)OC)C |
5,6,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one |
| 40302 | RZX CHEMBL1615209 DB13762 ZINC000001530935 |
1 | C18 H21 N3 O3 S | InChI=1S/C18H21N3O3S/c1-1 3-16(19-9-8-17(13)24-11-5 -10-23-2)12-25(22)18-20-1 4-6-3-4-7-15(14)21-18/h3- 4,6-9H,5,10-12H2,1-2H3,(H ,20,21)/t25-/m1/s1; YREYEVIYCVEVJK-RUZDIDTESA-N |
Cc1c(ccnc1C[S@@](=O)c2[nH]c3ccccc3n2)OCC COC; COCCCOc1ccnc(C[S](=O)c2[nH]c3ccccc3 n2)c1C; O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC )c3C; Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)O CCCOC; COCCCOc1ccnc(C[S@@](=O)c2[nH]c3cc ccc3n2)c1C |
2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole; Rabeprazole |
| 40303 | RZY | 1 | C10 H19 N O10 P2 | InChI=1S/C10H19NO10P2/c1- 6(12)11-7(2)22(17,21-23(1 8,19)20)5-8(10(15)16)3-4- 9(13)14/h7-8H,3-5H2,1-2H3 ,(H,11,12)(H,13,14)(H,15, 16)(H2,18,19,20)/t7-,8+,2 2+/m0/s1; LWXGQCMUFYLATN-GADVLXDNSA-N |
C[C@@H](NC(C)=O)[P@@](=O)(C[C@@H](CCC(O) =O)C(O)=O)O[P](O)(O)=O; C[C@@H](NC(=O)C) [P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)OP(=O) (O)O; CC(NC(=O)C)P(=O)(CC(CCC(=O)O)C(=O) O)OP(=O)(O)O; C[CH](NC(C)=O)[P](=O)(C[CH ](CCC(O)=O)C(O)=O)O[P](O)(O)=O |
(2~{S})-2-[[[(1~{S})-1-acetamidoethyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid |
| 40304 | RZZ CHEMBL4539935 ZINC000169807767 |
1 | C8 H7 B O4 | InChI=1S/C8H7BO4/c10-8(11 )5-1-2-6-4-13-9(12)7(6)3- 5/h1-3,12H,4H2,(H,10,11); VXDGEAYKTHEYPI-UHFFFAOYSA-N |
B1(c2cc(ccc2CO1)C(=O)O)O; OB1OCc2ccc(cc1 2)C(O)=O |
1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid; 1-methyl-3H-2,1-benzoxaborole-6-carboxylic acid; 1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxylic acid; 5-Carboxybenzoboroxole; 2,1-Benzoxaborole-6-carboxylic acid, 1,3-dihydro-1-hydroxy- |
| 40305 | S CHEMBL1200739 |
0 | S | InChI=1/H2S/h1H2; RWSOTUBLDIXVET-UHFFFAOYAJ |
S; [S] | SULFUR ATOM |
| 40306 | S00 CHEMBL1229261 ZINC000058581013 |
1 | C29 H39 N5 O4 S | InChI=1S/C29H39N5O4S/c30- 27(31)24-15-13-22(14-16-2 4)19-32-28(35)26-12-7-17- 34(26)29(36)25(18-21-8-3- 1-4-9-21)33-39(37,38)20-2 3-10-5-2-6-11-23/h2,5-6,1 0-11,13-16,21,25-26,33H,1 ,3-4,7-9,12,17-20H2,(H3,3 0,31)(H,32,35)/t25-,26+/m 1/s1; DJNNZKJZFCRFRX-FTJBHMTQSA-N |
NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](C C3CCCCC3)N[S](=O)(=O)Cc4ccccc4)cc1; c1cc c(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC 3C(=O)NCc4ccc(cc4)C(=N)N; NC(=N)c1ccc(CN C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N [S](=O)(=O)Cc4ccccc4)cc1; O=C(NCc1ccc(C( =[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)Cc2ccc cc2)CC3CCCCC3)CCC4; [H]/N=C(/c1ccc(cc1)C NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3) NS(=O)(=O)Cc4ccccc4)\\N |
N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| 40307 | S01 CHEMBL334635 ZINC000000601987 |
0 | C27 H26 Cl N3 O | InChI=1S/C27H26ClN3O/c1-1 8-14-22-3-2-21-16-23(28)4 -5-24(21)26(27(22)30-17-1 8)20-8-12-31(13-9-20)25(3 2)15-19-6-10-29-11-7-19/h 4-7,10-11,14,16-17H,2-3,8 -9,12-13,15H2,1H3; KJDFLBHKZQUEFX-UHFFFAOYSA-N |
O=C(N4CC\C(=C2/c1ccc(Cl)cc1CCc3cc(cnc23) C)CC4)Cc5ccncc5; Cc1cc2c(nc1)C(=C3CCN(CC 3)C(=O)Cc4ccncc4)c5ccc(cc5CC2)Cl; Cc1cnc 2c(CCc3cc(Cl)ccc3C2=C4CCN(CC4)C(=O)Cc5cc ncc5)c1 |
1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4-YL-ETHANONE |
| 40308 | S02 | 0 | C18 H31 O7 P | InChI=1S/C18H31O7P/c19-11 -12-23-17-7-3-15(4-8-17)1 -2-16-5-9-18(10-6-16)24-1 3-14-25-26(20,21)22/h1-2, 17-19H,3-14H2,(H2,20,21,2 2)/b15-1-,16-2-/t17-,18-/ m1/s1; OZTBGMTXOWWCDF-SEQCRYNPSA-N |
OCCO[CH]1CC[C](CC1)=[CH][CH]=[C]2CC[CH]( CC2)OCCO[P](O)(O)=O; O=P(O)(O)OCCOC2CC/C (=C/C=C1\CCC(OCCO)CC1)CC2; OCCO[CH]1CC[C @@](CC1)=[CH][CH]=[C@@]2CC[CH](CC2)OCCO[ P](O)(O)=O; C1CC(=CC=C2CCC(CC2)OCCOP(=O) (O)O)CCC1OCCO |
PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYCLOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER; STILBENEDIETHER NUCLEOTIDE LINKER |
| 40309 | S03 ZINC000016051706 |
2 | C25 H27 N5 O2 | InChI=1S/C25H27N5O2/c1-32 -21-4-2-3-18(13-21)22-15- 30(25-23(22)24(26)27-16-2 8-25)19-7-5-17(6-8-19)14- 29-11-9-20(31)10-12-29/h2 -8,13,15-16,20,31H,9-12,1 4H2,1H3,(H2,26,27,28); WUYMUVBIVVABRN-UHFFFAOYSA-N |
COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3) c5ncnc(N)c25; COc1cccc(c1)c2cn(c3c2c(ncn 3)N)c4ccc(cc4)CN5CCC(CC5)O; O(c1cccc(c1) c3c2c(ncnc2n(c3)c4ccc(cc4)CN5CCC(O)CC5)N )C |
1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL |
| 40310 | S04 CHEMBL1229262 ZINC000058538468 |
1 | C29 H39 Cl N4 O4 S | InChI=1S/C29H39ClN4O4S/c3 0-25-14-13-23(18-31)24(17 -25)19-32-28(35)27-12-7-1 5-34(27)29(36)26(16-21-8- 3-1-4-9-21)33-39(37,38)20 -22-10-5-2-6-11-22/h2,5-6 ,10-11,13-14,17,21,26-27, 33H,1,3-4,7-9,12,15-16,18 -20,31H2,(H,32,35)/t26-,2 7+/m1/s1; SMGIPPNIBFQJBW-SXOMAYOGSA-N |
NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH] (CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4; c1ccc( cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C (=O)NCc4cc(ccc4CN)Cl; NCc1ccc(Cl)cc1CNC( =O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S ](=O)(=O)Cc4ccccc4; c1ccc(cc1)CS(=O)(=O) N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)NC c4cc(ccc4CN)Cl; O=C(NCc1cc(Cl)ccc1CN)C4N (C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CC C4 |
N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| 40311 | S05 CHEMBL1761844 ZINC000071318598 |
4 | C18 H22 N4 O | InChI=1S/C18H22N4O/c23-18 (22-9-3-5-15-4-1-2-6-17(1 5)22)21-10-7-14(8-11-21)1 6-12-19-13-20-16/h1-2,4,6 ,12-14H,3,5,7-11H2,(H,19, 20); UTSIHHDNMUZNMG-UHFFFAOYSA-N |
c1ccc2c(c1)CCCN2C(=O)N3CCC(CC3)c4cnc[nH] 4; O=C(N2c1ccccc1CCC2)N4CCC(c3cncn3)CC4; O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34 |
3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone |
| 40312 | S06 DB08500 ZINC000038965477 |
1 | C18 H21 N O6 | InChI=1S/C18H21NO6/c20-9- 14-15(21)16(22)17(23)18(2 4-14)8-13(19-25-18)12-6-5 -10-3-1-2-4-11(10)7-12/h1 -7,13-17,19-23H,8-9H2/t13 -,14+,15+,16-,17+,18+/m0/ s1; ZCJBDRSKHARECB-PYTCMNEWSA-N |
OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc4ccccc4c 3)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[C] 2(C[CH](NO2)c3ccc4ccccc4c3)[CH](O)[CH](O )[CH]1O; O1C(C(O)C(O)C(O)C14ONC(c3cc2ccc cc2cc3)C4)CO; c1ccc2cc(ccc2c1)C3CC4(C(C( C(C(O4)CO)O)O)O)ON3; c1ccc2cc(ccc2c1)C3C [C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O) O)O)ON3 |
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol; (1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] |
| 40313 | S07 CHEMBL394091 ZINC000000444937 |
3 | C14 H19 N O3 | InChI=1S/C14H19NO3/c1-11- 3-4-13(12(2)9-11)18-10-14 (16)15-5-7-17-8-6-15/h3-4 ,9H,5-8,10H2,1-2H3; SPKPARPPRVMDOW-UHFFFAOYSA-N |
Cc1ccc(c(c1)C)OCC(=O)N2CCOCC2; Cc1ccc(OC C(=O)N2CCOCC2)c(C)c1 |
2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone |
| 40314 | S08 | 1 | C18 H17 B N2 O6 | InChI=1S/C18H17BN2O6/c20- 17(24)16(10-4-2-1-3-5-10) 21-18(25)11-6-7-12-13(8-1 1)19(26)27-14(12)9-15(22) 23/h1-8,14,16,26H,9H2,(H2 ,20,24)(H,21,25)(H,22,23) /t14-,16+/m0/s1; IKQIDNCBKATNDV-GOEBONIOSA-N |
B1(c2cc(ccc2C(O1)CC(=O)O)C(=O)NC(c3ccccc 3)C(=O)N)O; B1(c2cc(ccc2[C@@H](O1)CC(=O) O)C(=O)N[C@H](c3ccccc3)C(=O)N)O; NC(=O)[ CH](NC(=O)c1ccc2[CH](CC(O)=O)OB(O)c2c1)c 3ccccc3; NC(=O)[C@H](NC(=O)c1ccc2[C@H](C C(O)=O)OB(O)c2c1)c3ccccc3 |
2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid; 2-[(3S)-6-[[(1R)-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid |
| 40315 | S09 | 1 | C24 H21 N3 O5 | InChI=1S/C24H21N3O5/c28-2 0-8-4-7-17-18(20)13-19(23 (30)31)21(17)27-22(29)14- 9-11-16(12-10-14)26-24(32 )25-15-5-2-1-3-6-15/h1-12 ,19,21,28H,13H2,(H,27,29) (H,30,31)(H2,25,26,32)/t1 9-,21+/m1/s1; UCQXDGPOPJQAQB-CTNGQTDRSA-N |
OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc( NC(=O)Nc4ccccc4)cc3; c1ccc(cc1)NC(=O)Nc2 ccc(cc2)C(=O)NC3c4cccc(c4CC3C(=O)O)O; OC (=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cc c(NC(=O)Nc4ccccc4)cc3; O=C(Nc1ccccc1)Nc1 ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; c1 ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)N[C@H]3c4c ccc(c4C[C@H]3C(=O)O)O |
(1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
| 40316 | S0A ZINC000010109382 |
1 | C12 H16 N2 O | InChI=1S/C12H16N2O/c1-9(1 0-7-8-10)13-12(15)14-11-5 -3-2-4-6-11/h2-6,9-10H,7- 8H2,1H3,(H2,13,14,15)/t9- /m1/s1; VBBOGUVAPQGDSX-SECBINFHSA-N |
O=C(Nc1ccccc1)NC(C)C2CC2; C[C@H](C1CC1)N C(=O)Nc2ccccc2; CC(C1CC1)NC(=O)Nc2ccccc2 ; C[CH](NC(=O)Nc1ccccc1)C2CC2; C[C@@H](N C(=O)Nc1ccccc1)C2CC2 |
1-[(1R)-1-cyclopropylethyl]-3-phenylurea |
| 40317 | S0B ZINC000000527968 |
1 | C12 H16 N2 S | InChI=1S/C12H16N2S/c1-10- 9-14-12(15-10)13-8-7-11-5 -3-2-4-6-11/h2-6,10H,7-9H 2,1H3,(H,13,14)/t10-/m1/s 1; CGXLCYZPSOHWJJ-SNVBAGLBSA-N |
C[CH]1CN=C(NCCc2ccccc2)S1; N1=C(SC(C)C1) NCCc2ccccc2; C[C@@H]1CN=C(NCCc2ccccc2)S1 ; CC1CN=C(S1)NCCc2ccccc2; C[C@@H]1CN=C(S 1)NCCc2ccccc2 |
(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine |
| 40318 | S0C CHEMBL3233604 ZINC000003549666 |
1 | C10 H14 N2 O S | InChI=1S/C10H14N2OS/c13-9 (7-8-3-1-2-4-8)12-10-11-5 -6-14-10/h5-6,8H,1-4,7H2, (H,11,12,13); VVQKQIRCLCVCAT-UHFFFAOYSA-N |
O=C(Nc1nccs1)CC2CCCC2; c1csc(n1)NC(=O)CC 2CCCC2; O=C(CC1CCCC1)Nc2sccn2 |
2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide |
| 40319 | S0D CHEMBL3233605 ZINC000009337925 |
1 | C11 H10 N4 | InChI=1S/C11H10N4/c1-15-7 -8(6-12-15)11-13-9-4-2-3- 5-10(9)14-11/h2-7H,1H3,(H ,13,14); ILAJBGJRKOVOJZ-UHFFFAOYSA-N |
n3cc(c1nc2c(n1)cccc2)cn3C; Cn1cc(cn1)c2[ nH]c3ccccc3n2 |
2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole |
| 40320 | S0E CHEMBL442384 ZINC000002562250 |
1 | C8 H5 F3 N2 S | InChI=1S/C8H5F3N2S/c9-8(1 0,11)4-1-2-5-6(3-4)14-7(1 2)13-5/h1-3H,(H2,12,13); WEDYEBJLWMPPOK-UHFFFAOYSA-N |
c1cc2c(cc1C(F)(F)F)sc(n2)N; FC(F)(F)c1cc c2nc(sc2c1)N; Nc1sc2cc(ccc2n1)C(F)(F)F |
6-(trifluoromethyl)-1,3-benzothiazol-2-amine |
| 40321 | S0F CHEMBL3233606 ZINC000000137444 |
1 | C10 H9 Br N2 S | InChI=1S/C10H9BrN2S/c11-8 -3-1-7(2-4-8)5-9-6-13-10( 12)14-9/h1-4,6H,5H2,(H2,1 2,13); HGWLTZOMQZIUBW-UHFFFAOYSA-N |
Nc1sc(Cc2ccc(Br)cc2)cn1; c1cc(ccc1Cc2cnc (s2)N)Br; Brc1ccc(cc1)Cc2sc(nc2)N |
5-(4-bromobenzyl)-1,3-thiazol-2-amine |
| 40322 | S0G CHEMBL3233607 ZINC000003379396 |
1 | C10 H16 N4 O2 | InChI=1S/C10H16N4O2/c1-13 -8(11)7(9(15)12-10(13)16) 14-5-3-2-4-6-14/h2-6,11H2 ,1H3,(H,12,15,16); ABFVQIXFKQQEOF-UHFFFAOYSA-N |
CN1C(=C(N2CCCCC2)C(=O)NC1=O)N; O=C1C(=C( N)N(C(=O)N1)C)N2CCCCC2; CN1C(=C(C(=O)NC1 =O)N2CCCCC2)N |
6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H)-dione |
| 40323 | S0H | 16 | C3 H9 O4 P | InChI=1S/C3H9O4P/c1-3(4)2 -8(5,6)7/h3-4H,2H2,1H3,(H 2,5,6,7)/t3-/m0/s1; ZFVCONUOLQASEW-VKHMYHEASA-N |
C[CH](O)C[P](O)(O)=O; C[C@H](O)C[P](O)(O )=O; CC(CP(=O)(O)O)O; C[C@@H](CP(=O)(O)O )O; O=P(O)(O)CC(O)C |
(S)-2-HYDROXYPROPYLPHOSPHONIC ACID |
| 40324 | S0I CHEMBL2094355 ZINC000000226275 |
2 | C15 H14 N2 O | InChI=1S/C15H14N2O/c18-15 -11-17(10-12-6-2-1-3-7-12 )14-9-5-4-8-13(14)16-15/h 1-9H,10-11H2,(H,16,18); BSCQZYGHGGBKLI-UHFFFAOYSA-N |
c1ccc(cc1)CN2CC(=O)Nc3c2cccc3; O=C1CN(Cc 2ccccc2)c3ccccc3N1; O=C2Nc1c(cccc1)N(C2) Cc3ccccc3 |
4-benzyl-3,4-dihydroquinoxalin-2(1H)-one |
| 40325 | S0J ZINC000003379242 |
1 | C14 H19 N3 O S | InChI=1S/C14H19N3OS/c1-9- 6-12(13-8-19-14(15)16-13) 10(2)17(9)7-11-4-3-5-18-1 1/h6,8,11H,3-5,7H2,1-2H3, (H2,15,16)/t11-/m1/s1; IUSOSUNODUAXAY-LLVKDONJSA-N |
Cc1cc(c(n1CC2CCCO2)C)c3csc(n3)N; Cc1cc(c (n1C[C@H]2CCCO2)C)c3csc(n3)N; n3c(c1c(n( c(c1)C)CC2OCCC2)C)csc3N; Cc1cc(c(C)n1C[C H]2CCCO2)c3csc(N)n3; Cc1cc(c(C)n1C[C@H]2 CCCO2)c3csc(N)n3 |
4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine |
| 40326 | S0K CHEMBL3233609 ZINC000000153993 |
1 | C15 H16 N2 O2 S | InChI=1S/C15H16N2O2S/c18- 15(12-5-10-20-11-12)16-13 -3-1-2-4-14(13)17-6-8-19- 9-7-17/h1-5,10-11H,6-9H2, (H,16,18); SULRJGWRXWPTDW-UHFFFAOYSA-N |
O=C(Nc1ccccc1N2CCOCC2)c3cscc3; c1ccc(c(c 1)NC(=O)c2ccsc2)N3CCOCC3; O=C(Nc1ccccc1N 2CCOCC2)c3ccsc3 |
N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide |
| 40327 | S0L CHEMBL4783726 ZINC000114896012 |
2 | C23 H21 N7 O | InChI=1S/C23H21N7O/c31-23 (20-11-19(8-9-24-20)29-12 -21(25-13-29)15-4-5-15)27 -17-3-1-2-16(10-17)22-28- 26-14-30(22)18-6-7-18/h1- 3,8-15,18H,4-7H2,(H,27,31 ); ZGCMQKWOUIMBEP-UHFFFAOYSA-N |
N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4) n5cnc(c5)C6CC6; c1cc(cc(c1)NC(=O)c2cc(cc n2)n3cc(nc3)C4CC4)c5nncn5C6CC6; O=C(Nc1c ccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C 6CC6 |
4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide |
| 40328 | S0N ZINC000198511424 |
22 | C32 H45 N8 O20 P3 | InChI=1S/C32H45N8O20P3/c1 -32(2,26(45)29(46)36-10-9 -22(43)35-12-11-34-21(42) 8-7-19(41)17-5-3-4-6-18(1 7)31(47)48)14-57-63(54,55 )60-62(52,53)56-13-20-25( 59-61(49,50)51)24(44)30(5 8-20)40-16-39-23-27(33)37 -15-38-28(23)40/h3-6,15-1 6,20,24-26,30,44-45H,7-14 H2,1-2H3,(H,34,42)(H,35,4 3)(H,36,46)(H,47,48)(H,52 ,53)(H,54,55)(H2,33,37,38 )(H2,49,50,51)/t20-,24-,2 5-,26+,30-/m1/s1; QCTNXUGGWNSKFY-HSJNEKGZSA-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)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CCC(=O) c4ccccc4C(O)=O; CC(C)(COP(=O)(O)OP(=O)(O )OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O) O)C(C(=O)NCCC(=O)NCCNC(=O)CCC(=O)c4ccccc 4C(=O)O)O; CC(C)(CO[P@@](=O)(O)O[P@](=O) (O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3 c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O )NCCNC(=O)CCC(=O)c4ccccc4C(=O)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)ncn c23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCC(= O)c4ccccc4C(O)=O; O=C(O)c1ccccc1C(=O)CCC (=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)( O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C 4OP(=O)(O)O |
o-succinylbenzoyl-N-coenzyme A |
| 40329 | S0O | 1 | C21 H21 N3 O2 S | InChI=1S/C21H21N3O2S/c1-2 1(2,26-17-9-4-3-5-10-17)2 0(25)24-16-8-6-7-14(11-16 )15-12-18(19(22)23)27-13- 15/h3-13H,1-2H3,(H3,22,23 )(H,24,25); CHMMRHKUETWPKV-UHFFFAOYSA-N |
CC(C)(Oc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3 )C(N)=N; [H]/N=C(/c1cc(cs1)c2cccc(c2)NC( =O)C(C)(C)Oc3ccccc3)\N; CC(C)(C(=O)Nc1cc cc(c1)c2cc(sc2)C(=N)N)Oc3ccccc3 |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenoxy-propanamide |
| 40330 | S0P ZINC000000127805 |
1 | C9 H8 N2 O | InChI=1S/C9H8N2O/c1-7(12) 11-9-4-2-8(6-10)3-5-9/h2- 5H,1H3,(H,11,12); UFKRTEWFEYWIHD-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)C#N | ~{N}-(4-cyanophenyl)ethanamide |
| 40331 | S0Q CHEMBL5093262 |
1 | C17 H20 B N3 O7 | InChI=1S/C17H20BN3O7/c1-2 0-4-5-21(9-15(20)23)14(22 )8-19-17(26)10-2-3-11-12( 6-10)18(27)28-13(11)7-16( 24)25/h2-3,6,13,27H,4-5,7 -9H2,1H3,(H,19,26)(H,24,2 5)/t13-/m0/s1; WBGRQHYZWFAHOW-ZDUSSCGKSA-N |
B1(c2cc(ccc2[C@@H](O1)CC(=O)O)C(=O)NCC(= O)N3CCN(C(=O)C3)C)O; B1(c2cc(ccc2C(O1)CC (=O)O)C(=O)NCC(=O)N3CCN(C(=O)C3)C)O; CN1 CCN(CC1=O)C(=O)CNC(=O)c2ccc3[C@H](CC(O)= O)OB(O)c3c2; CN1CCN(CC1=O)C(=O)CNC(=O)c2 ccc3[CH](CC(O)=O)OB(O)c3c2 |
2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid; 2-[(3S)-6-[[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid |
| 40332 | S0R CHEMBL22902 ZINC000000399556 |
14 | C13 H17 N O3 | InChI=1S/C13H17NO3/c1-9(2 )8-11(13(16)17)14-12(15)1 0-6-4-3-5-7-10/h3-7,9,11H ,8H2,1-2H3,(H,14,15)(H,16 ,17)/t11-/m0/s1; POLGZPYHEPOBFG-NSHDSACASA-N |
CC(C)C[C@H](NC(=O)c1ccccc1)C(O)=O; CC(C) CC(C(=O)O)NC(=O)c1ccccc1; CC(C)C[CH](NC( =O)c1ccccc1)C(O)=O; CC(C)C[C@@H](C(=O)O) NC(=O)c1ccccc1 |
(2S)-2-benzamido-4-methyl-pentanoic acid |
| 40333 | S0S ZINC000000967126 |
1 | C10 H14 N2 O3 S | InChI=1S/C10H14N2O3S/c13- 10-7-16(14,15)6-9(10)12-5 -8-2-1-3-11-4-8/h1-4,9-10 ,12-13H,5-7H2/t9-,10-/m0/ s1; HNCRLYXMUJVCNN-UWVGGRQHSA-N |
O[CH]1C[S](=O)(=O)C[CH]1NCc2cccnc2; c1cc (cnc1)CNC2CS(=O)(=O)CC2O; c1cc(cnc1)CN[C @H]2CS(=O)(=O)C[C@@H]2O; O[C@H]1C[S](=O) (=O)C[C@@H]1NCc2cccnc2 |
(3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol |
| 40334 | S0T | 1 | C24 H21 N3 O5 | InChI=1S/C24H21N3O5/c28-2 0-8-4-7-17-18(20)13-19(23 (30)31)21(17)27-22(29)14- 9-11-16(12-10-14)26-24(32 )25-15-5-2-1-3-6-15/h1-12 ,19,21,28H,13H2,(H,27,29) (H,30,31)(H2,25,26,32)/t1 9-,21+/m0/s1; UCQXDGPOPJQAQB-PZJWPPBQSA-N |
OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3cc c(NC(=O)Nc4ccccc4)cc3; OC(=O)[CH]1Cc2c(O )cccc2[CH]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)c c3; c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)NC3c 4cccc(c4CC3C(=O)O)O; O=C(Nc1ccccc1)Nc1cc c(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; c1cc c(cc1)NC(=O)Nc2ccc(cc2)C(=O)N[C@@H]3c4cc cc(c4C[C@@H]3C(=O)O)O |
(1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
| 40335 | S0U | 1 | C21 H22 N4 O S | InChI=1S/C21H22N4OS/c1-21 (2,25-16-8-4-3-5-9-16)20( 26)24-17-10-6-7-14(11-17) 15-12-18(19(22)23)27-13-1 5/h3-13,25H,1-2H3,(H3,22, 23)(H,24,26); ZFUZBVHGBLQGKL-UHFFFAOYSA-N |
[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C )Nc3ccccc3)\N; CC(C)(Nc1ccccc1)C(=O)Nc2c ccc(c2)c3csc(c3)C(N)=N; CC(C)(C(=O)Nc1cc cc(c1)c2cc(sc2)C(=N)N)Nc3ccccc3 |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenylazanyl-propanamide |
| 40336 | S0V ZINC000001403376 |
3 | C7 H9 N3 O2 S | InChI=1S/C7H9N3O2S/c11-7( 6-5-13-9-8-6)10-1-3-12-4- 2-10/h5H,1-4H2; BPUDGPLMUNVDOA-UHFFFAOYSA-N |
c1c(nns1)C(=O)N2CCOCC2; O=C(N1CCOCC1)c2c snn2 |
morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone |
| 40337 | S0W CHEMBL3819037 ZINC000000129056 |
1 | C9 H9 Cl O2 | InChI=1S/C9H9ClO2/c10-8-4 -1-7(2-5-8)3-6-9(11)12/h1 -2,4-5H,3,6H2,(H,11,12); BBSLOKZINKEUCR-UHFFFAOYSA-N |
c1cc(ccc1CCC(=O)O)Cl; OC(=O)CCc1ccc(Cl)c c1 |
3-(4-CHLOROPHENYL)PROPANOIC ACID |
| 40338 | S0X | 2 | C27 H27 Cl N4 O2 | InChI=1S/C27H27ClN4O2/c28 -21-8-7-20-15-31(16-25(33 )30-12-18-5-6-18)17-27(23 (20)11-21)9-10-32(26(27)3 4)24-14-29-13-19-3-1-2-4- 22(19)24/h1-4,7-8,11,13-1 4,18H,5-6,9-10,12,15-17H2 ,(H,30,33)/t27-/m1/s1; RIGXBQKBYSFBJB-HHHXNRCGSA-N |
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(c c5)Cl)CC(=O)NCC6CC6; Clc1ccc2CN(CC(=O)NC C3CC3)C[C@]4(CCN(C4=O)c5cncc6ccccc56)c2c 1; Clc1ccc2CN(CC(=O)NCC3CC3)C[C]4(CCN(C4 =O)c5cncc6ccccc56)c2c1; c1ccc2c(c1)cncc2 N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O) NCC6CC6; Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4 ccccc43)c2c1)CC(=O)NCC1CC1 |
2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide |
| 40339 | S0Y | 1 | C13 H10 O3 | InChI=1S/C13H10O3/c1-3-11 -10(7-13(14)15)9-6-8(2)4- 5-12(9)16-11/h1,4-6H,7H2, 2H3,(H,14,15); AXEQPNQJJUVTJZ-UHFFFAOYSA-N |
Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O; Cc1ccc2o c(C#C)c(CC(O)=O)c2c1 |
2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid |
| 40340 | S0Z CHEMBL5093091 |
1 | C17 H16 B N O5 | InChI=1S/C17H16BNO5/c1-23 -17(21)15(11-5-3-2-4-6-11 )19-16(20)12-7-8-13-10-24 -18(22)14(13)9-12/h2-9,15 ,22H,10H2,1H3,(H,19,20)/t 15-/m1/s1; QLGLQJGWGVNAIY-OAHLLOKOSA-N |
COC(=O)[C@H](NC(=O)c1ccc2COB(O)c2c1)c3cc ccc3; COC(=O)[CH](NC(=O)c1ccc2COB(O)c2c1 )c3ccccc3; B1(c2cc(ccc2CO1)C(=O)N[C@H](c 3ccccc3)C(=O)OC)O; B1(c2cc(ccc2CO1)C(=O) NC(c3ccccc3)C(=O)OC)O |
methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate; methyl (2R)-2-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate |
| 40341 | S10 DB08501 ZINC000001648938 |
0 | C9 H18 N2 O4 | InChI=1S/C9H18N2O4/c1-3-1 4-8(12)10-6-5-7-11-9(13)1 5-4-2/h3-7H2,1-2H3,(H,10, 12)(H,11,13); BWWHOVJFNMPUKF-UHFFFAOYSA-N |
CCOC(=O)NCCCNC(=O)OCC; O=C(OCC)NCCCNC(=O )OCC |
DIETHYL PROPANE-1,3-DIYLBISCARBAMATE |
| 40342 | S11 CHEMBL435128 DB08502 ZINC000000538635 |
1 | C20 H20 Cl2 N4 O2 S | InChI=1S/C20H20Cl2N4O2S/c 1-12(2)18-19(29-16-8-14(2 1)7-15(22)9-16)26(10-13-3 -5-24-6-4-13)17(25-18)11- 28-20(23)27/h3-9,12H,10-1 1H2,1-2H3,(H2,23,27); YQXCVAGCMNFUMQ-UHFFFAOYSA-N |
O=C(OCc2nc(c(Sc1cc(Cl)cc(Cl)c1)n2Cc3ccnc c3)C(C)C)N; CC(C)c1nc(COC(N)=O)n(Cc2ccnc c2)c1Sc3cc(Cl)cc(Cl)c3; CC(C)c1c(n(c(n1) COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl |
5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE |
| 40343 | S12 | 13 | C24 H46 N O9 P | InChI=1S/C24H46NO9P/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15-16-17-23(27)32-18- 21(26)19-33-35(30,31)34-2 0-22(25)24(28)29/h9-10,21 -22,26H,2-8,11-20,25H2,1H 3,(H,28,29)(H,30,31)/t21- ,22-/m0/s1; JZWNYZVVZXZRRH-VXKWHMMOSA-N |
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO[P@@]( =O)(O)OC[C@@H](C(=O)O)N)O; CCCCCCCCC=CCC CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O; CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O) (=O)OC[CH](N)C(O)=O; CCCCCCCC/C=C/CCCCCC CC(=O)OC[C@H](O)CO[P](O)(=O)OC[C@H](N)C( O)=O; O=C(O)C(N)COP(=O)(OCC(O)COC(=O)CCC CCCC/C=C/CCCCCCCC)O |
O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)propyl]oxy}phosphoryl]-L-serine; 1-oleoyl-2-hydroxy-sn-glycero-3-phospho-L-serine |
| 40344 | S13 DB08503 ZINC000038965475 |
1 | C15 H21 N O6 | InChI=1S/C15H21NO6/c1-8-2 -4-9(5-3-8)10-6-15(22-16- 10)14(20)13(19)12(18)11(7 -17)21-15/h2-5,10-14,16-2 0H,6-7H2,1H3/t10-,11+,12+ ,13-,14+,15+/m0/s1; HRCKGDOSPBFICB-MZHQWRCYSA-N |
Cc1ccc(cc1)C2C[C@]3([C@@H]([C@H]([C@@H]( [C@H](O3)CO)O)O)O)ON2; Cc1ccc(cc1)[C@@H] 2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[ C@H]3O; Cc1ccc(cc1)C2CC3(C(C(C(C(O3)CO)O )O)O)ON2; Cc1ccc(cc1)[CH]2C[C]3(ON2)O[CH ](CO)[CH](O)[CH](O)[CH]3O; O1C(C(O)C(O)C (O)C13ONC(c2ccc(cc2)C)C3)CO |
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol; (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] |
| 40345 | S14 CHEMBL237337 DB08504 ZINC000014947659 |
2 | C22 H25 F N6 O2 | InChI=1S/C22H25FN6O2/c1-2 7(2)21(30)19(20(24)22(31) 28-10-9-17(23)12-28)15-5- 3-14(4-6-15)16-7-8-18-25- 13-26-29(18)11-16/h3-8,11 ,13,17,19-20H,9-10,12,24H 2,1-2H3/t17-,19-,20-/m0/s 1; ZNHVIJAGMFQGMS-IHPCNDPISA-N |
FC4CCN(C(=O)C(N)C(C(=O)N(C)C)c3ccc(c1ccc 2ncnn2c1)cc3)C4; CN(C)C(=O)C(c1ccc(cc1)c 2ccc3ncnn3c2)C(C(=O)N4CCC(C4)F)N; CN(C)C (=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2 ccc(cc2)c3ccc4ncnn4c3; CN(C)C(=O)[C@@H]( c1ccc(cc1)c2ccc3ncnn3c2)[C@@H](C(=O)N4CC [C@@H](C4)F)N; CN(C)C(=O)[CH]([CH](N)C(= O)N1CC[CH](F)C1)c2ccc(cc2)c3ccc4ncnn4c3 |
6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM |
| 40346 | S16 CHEMBL1597669 ZINC000000395863 |
4 | C14 H11 Cl N2 O3 | InChI=1S/C14H11ClN2O3/c15 -10-4-6-11(7-5-10)16-14(2 0)17-12-3-1-2-9(8-12)13(1 8)19/h1-8H,(H,18,19)(H2,1 6,17,20); QZVLALCHSFACLK-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Cl)C(=O)O; O C(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1; OC(c 1cc(ccc1)NC(Nc2ccc(Cl)cc2)=O)=O |
3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid |
| 40347 | S17 CHEMBL406734 DB08505 ZINC000016052595 |
8 | C18 H25 Br N2 O5 | InChI=1S/C18H25BrN2O5/c1- 26-18(24)15(12-13-8-10-14 (19)11-9-13)20-16(22)6-4- 2-3-5-7-17(23)21-25/h8-11 ,15,25H,2-7,12H2,1H3,(H,2 0,22)(H,21,23)/t15-/m0/s1; UPYGSQPRAHMDPD-HNNXBMFYSA-N |
COC(=O)C(Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O) NO; COC(=O)[CH](Cc1ccc(Br)cc1)NC(=O)CCCC CCC(=O)NO; Brc1ccc(cc1)CC(C(=O)OC)NC(=O) CCCCCCC(=O)NO; COC(=O)[C@H](Cc1ccc(cc1)B r)NC(=O)CCCCCCC(=O)NO; COC(=O)[C@H](Cc1c cc(Br)cc1)NC(=O)CCCCCCC(=O)NO |
methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate |
| 40348 | S18 | 1 | C26 H37 Cu N9 O2 S | InChI=1S/C26H36N6O2S.Cu.H N3/c33-24(10-2-1-9-23-25- 22(19-35-23)30-26(34)31-2 5)29-15-18-32(16-11-20-7- 3-5-13-27-20)17-12-21-8-4 -6-14-28-21;;1-3-2/h3-8,1 3-14,22-23,25H,1-2,9-12,1 5-19H2,(H,29,33)(H2,30,31 ,34);;1H/q;+1;-1/t22-,23- ,25-;;/m0../s1; KONQVOWZMULWRO-HRKQCRCBSA-N |
[Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H] 2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4cccc n4; C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1 C=CC=C4)N=[N+]=[NH-])CCNC(=O)CCCCC5C6C(C S5)NC(=O)N6; C1C[N]2(CCC3=CC=CC=[N]3[Cu] 2([N]4=C1C=CC=C4)N=[N+]=[NH-])CCNC(=O)CC CC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; [Cu]N =[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[ CH]12)NCCN(CCc3ccccn3)CCc4ccccn4 |
[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)copper |
| 40349 | S19 CHEMBL1835071 |
2 | C17 H22 N6 O2 | InChI=1S/C17H22N6O2/c1-10 -2-4-11(5-3-10)21-16-12(1 5(19)24)8-20-17(23-16)22- 14-6-7-25-9-13(14)18/h2-5 ,8,13-14H,6-7,9,18H2,1H3, (H2,19,24)(H2,20,21,22,23 )/t13-,14+/m0/s1; KBPYMFSSFLOJPH-UONOGXRCSA-N |
Cc1ccc(cc1)Nc2c(cnc(n2)NC3CCOCC3N)C(=O)N ; Cc1ccc(Nc2nc(N[CH]3CCOC[CH]3N)ncc2C(N) =O)cc1; Cc1ccc(cc1)Nc2c(cnc(n2)N[C@@H]3C COC[C@@H]3N)C(=O)N; O=C(N)c1c(nc(nc1)NC2 CCOCC2N)Nc3ccc(cc3)C; Cc1ccc(Nc2nc(N[C@@ H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |
2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide; GSK143 |
| 40350 | S1A CHEMBL1235782 DB02859 |
6 | C29 H44 O8 | InChI=1S/C29H44O8/c1-18-1 6-17-24(34-5)23(33-4)15-1 1-10-14-22(21-12-8-7-9-13 -21)36-28(31)20(3)29(32)2 7(35-6)25(30)19(2)26(18)3 7-29/h7-9,12-13,16-20,22- 27,30,32H,10-11,14-15H2,1 -6H3/b17-16+/t18-,19-,20+ ,22-,23-,24+,25-,26-,27+, 29+/m0/s1; WPMGNXPRKGXGBO-OFQQMTDKSA-N |
CO[C@H]1CCCC[C@H](OC(=O)[C@@H](C)[C@@]2( O)O[C@@H]([C@@H](C)\C=C\[C@H]1OC)[C@@H]( C)[C@H](O)[C@H]2OC)c3ccccc3; C[C@H]1\C=C \[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@] 2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O) C)c3ccccc3)OC)OC; CO[CH]1CCCC[CH](OC(=O) [CH](C)[C]2(O)O[CH]([CH](C)C=C[CH]1OC)[C H](C)[CH](O)[CH]2OC)c3ccccc3; O=C3OC(c1c cccc1)CCCCC(OC)C(OC)C=CC(C2OC(O)(C(OC)C( O)C2C)C3C)C; CC1C=CC(C(CCCCC(OC(=O)C(C2( C(C(C(C1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
SORAPHEN A |
| 40351 | S1B CHEMBL5080771 |
1 | C15 H19 B N2 O4 | InChI=1S/C15H19BN2O4/c1-1 5(2)14(20)17(3)6-7-18(15) 13(19)10-4-5-11-9-22-16(2 1)12(11)8-10/h4-5,8,21H,6 -7,9H2,1-3H3; BRKQWWXXHOEPIY-UHFFFAOYSA-N |
B1(c2cc(ccc2CO1)C(=O)N3CCN(C(=O)C3(C)C)C )O; CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C) C1=O |
4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one; 1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one; 4-(1-hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one |
| 40352 | S1C CHEMBL4166145 ZINC000016947102 |
3 | C15 H13 N O3 | InChI=1S/C15H13NO3/c1-10( 17)16-14-7-5-11(6-8-14)12 -3-2-4-13(9-12)15(18)19/h 2-9H,1H3,(H,16,17)(H,18,1 9); ZIZLPMUXPKXCNP-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)c2cccc(c2)C(=O)O; CC(=O )Nc1ccc(cc1)c2cccc(c2)C(O)=O |
3-(4-acetamidophenyl)benzoic acid |
| 40353 | S1D CHEMBL121838 ZINC000002565543 |
3 | C13 H9 F O2 | InChI=1S/C13H9FO2/c14-12- 6-4-9(5-7-12)10-2-1-3-11( 8-10)13(15)16/h1-8H,(H,15 ,16); YUQPLNXKGVRIAJ-UHFFFAOYSA-N |
OC(=O)c1cccc(c1)c2ccc(F)cc2; c1cc(cc(c1) C(=O)O)c2ccc(cc2)F |
3-(4-fluorophenyl)benzoic acid |
| 40354 | S1E CHEMBL5075330 |
1 | C22 H20 B N O3 | InChI=1S/C22H20BNO3/c25-2 2(19-11-12-20-16-27-23(26 )21(20)13-19)24(14-17-7-3 -1-4-8-17)15-18-9-5-2-6-1 0-18/h1-13,26H,14-16H2; KHPGSFWNOIQUOW-UHFFFAOYSA-N |
B1(c2cc(ccc2CO1)C(=O)N(Cc3ccccc3)Cc4cccc c4)O; OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)C c4ccccc4 |
N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide; 1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide |
| 40355 | S1F | 1 | C19 H18 N2 O5 | InChI=1S/C19H18N2O5/c1-26 -19(25)20-13-8-6-11(7-9-1 3)17(22)21-16-14-5-3-2-4- 12(14)10-15(16)18(23)24/h 2-9,15-16H,10H2,1H3,(H,20 ,25)(H,21,22)(H,23,24)/t1 5-,16+/m0/s1; QZUXMBWCGJKNAA-JKSUJKDBSA-N |
COC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c cccc23)C(O)=O; O=C(OC)Nc1ccc(cc1)C(=O)NC 1c2ccccc2CC1C(=O)O; COC(=O)Nc1ccc(cc1)C( =O)N[CH]2[CH](Cc3ccccc23)C(O)=O; COC(=O) Nc1ccc(cc1)C(=O)N[C@@H]2c3ccccc3C[C@@H]2 C(=O)O; COC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc c3CC2C(=O)O |
(1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
| 40356 | S1G CHEMBL32051 ZINC000000392253 |
1 | C14 H13 N O2 | InChI=1S/C14H13NO2/c16-14 (17)12-6-8-13(9-7-12)15-1 0-11-4-2-1-3-5-11/h1-9,15 H,10H2,(H,16,17); NYNAMTQEBMCHNG-UHFFFAOYSA-N |
OC(=O)c1ccc(NCc2ccccc2)cc1; c1ccc(cc1)CN c2ccc(cc2)C(=O)O |
4-[(phenylmethyl)amino]benzoic acid |
| 40357 | S1H DB03692 ZINC000014880865 |
0 | C19 H39 N O5 S | InChI=1S/C19H39NO5S/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15-16-26(23,24)25-17- 18(20)19(21)22/h18H,2-17, 20H2,1H3,(H,21,22)/t18-/m 0/s1; NKAIXQDVYXAWPS-SFHVURJKSA-N |
CCCCCCCCCCCCCCCC[S](=O)(=O)OC[C@H](N)C(O )=O; CCCCCCCCCCCCCCCC[S](=O)(=O)OC[CH](N )C(O)=O; CCCCCCCCCCCCCCCCS(=O)(=O)OCC(C( =O)O)N; CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@@H ](C(=O)O)N; O=S(=O)(OCC(N)C(=O)O)CCCCCCC CCCCCCCCC |
1-HEXADECANOSULFONYL-O-L-SERINE |
| 40358 | S1I | 1 | C24 H23 F2 N3 O2 S | InChI=1S/C24H23F2N3O2S/c2 5-24(26)11-9-23(10-12-24, 31-19-7-2-1-3-8-19)22(30) 29-18-6-4-5-16(13-18)17-1 4-20(21(27)28)32-15-17/h1 -8,13-15H,9-12H2,(H3,27,2 8)(H,29,30); XJIKVAPKYYLZHB-UHFFFAOYSA-N |
c1ccc(cc1)OC2(CCC(CC2)(F)F)C(=O)Nc3cccc( c3)c4cc(sc4)C(=N)N; NC(=N)c1scc(c1)c2ccc c(NC(=O)C3(CCC(F)(F)CC3)Oc4ccccc4)c2; [H ]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(C C3)(F)F)Oc4ccccc4)\N |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-1-phenoxy-cyclohexane-1-carboxamide |
| 40359 | S1J CHEMBL242279 ZINC000000319713 |
1 | C13 H13 N3 O2 | InChI=1S/C13H13N3O2/c14-1 1-6-10(13(17)18)3-4-12(11 )16-8-9-2-1-5-15-7-9/h1-7 ,16H,8,14H2,(H,17,18); MHWWFBSFFVDUPF-UHFFFAOYSA-N |
Nc1cc(ccc1NCc2cccnc2)C(O)=O; c1cc(cnc1)C Nc2ccc(cc2N)C(=O)O |
3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid |
| 40360 | S1K CHEMBL5086425 |
1 | C16 H15 B O5 | InChI=1S/C16H15BO5/c18-16 (19)9-15-13-8-12(6-7-14(1 3)17(20)22-15)21-10-11-4- 2-1-3-5-11/h1-8,15,20H,9- 10H2,(H,18,19)/t15-/m0/s1; HVZSXJPAWAMXTG-HNNXBMFYSA-N |
B1(c2ccc(cc2[C@@H](O1)CC(=O)O)OCc3ccccc3 )O; OB1O[CH](CC(O)=O)c2cc(OCc3ccccc3)ccc 12; B1(c2ccc(cc2C(O1)CC(=O)O)OCc3ccccc3) O; OB1O[C@@H](CC(O)=O)c2cc(OCc3ccccc3)cc c12 |
2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid; 2-[(3S)-1-oxidanyl-5-phenylmethoxy-3H-2,1-benzoxaborol-3-yl]ethanoic acid |
| 40361 | S1L | 2 | C31 H30 Cl N5 O3 | InChI=1S/C31H30ClN5O3/c32 -23-9-8-22-18-36(20-30(38 )34-24-5-3-6-25(15-24)37- 10-12-40-13-11-37)19-28(2 7(22)14-23)31(39)35-29-17 -33-16-21-4-1-2-7-26(21)2 9/h1-9,14-17,28H,10-13,18 -20H2,(H,34,38)(H,35,39)/ t28-/m1/s1; SGZDWTLRWWIYQR-MUUNZHRXSA-N |
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc( cc4)Cl)CC(=O)Nc5cccc(c5)N6CCOCC6; Clc1cc c2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O) Nc1cc(ccc1)N1CCOCC1; Clc1ccc2CN(C[CH](C( =O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5cccc(c5 )N6CCOCC6; Clc1ccc2CN(C[C@@H](C(=O)Nc3cn cc4ccccc34)c2c1)CC(=O)Nc5cccc(c5)N6CCOCC 6; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc 4)Cl)CC(=O)Nc5cccc(c5)N6CCOCC6 |
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 40362 | S1M ZINC000000545533 |
1 | C9 H14 N2 O4 | InChI=1S/C9H14N2O4/c1-6(1 2)11-4-3-10-9(14)7(11)5-8 (13)15-2/h7H,3-5H2,1-2H3, (H,10,14)/t7-/m0/s1; XXDJRDKSNTXOKT-ZETCQYMHSA-N |
CC(=O)N1CCNC(=O)[C@@H]1CC(=O)OC; COC(=O) C[C@@H]1N(CCNC1=O)C(C)=O; CC(=O)N1CCNC(= O)C1CC(=O)OC; COC(=O)C[CH]1N(CCNC1=O)C(C )=O |
methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate |
| 40363 | S1N | 16 | C10 H16 O2 | InChI=1S/C10H16O2/c1-10(7 -5-9-12)6-3-2-4-8-11/h6,8 -9H,2-5,7H2,1H3/b10-6+; AFKSPUYAXUNQPA-UXBLZVDNSA-N |
CC(CCC=O)=CCCCC=O; C\C(CCC=O)=C/CCCC=O; CC(=CCCCC=O)CCC=O; C/C(=C\CCCC=O)/CCC=O |
(~{E})-4-methylnon-4-enedial |
| 40364 | S1O | 1 | C14 H17 N7 O | InChI=1S/C14H17N7O/c22-8- 10-6-21(19-18-10)11-2-1-5 -20(7-11)14-12-3-4-15-13( 12)16-9-17-14/h3-4,6,9,11 ,22H,1-2,5,7-8H2,(H,15,16 ,17)/t11-/m0/s1; ASNUGOSBOWLSJV-NSHDSACASA-N |
c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO; OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]ccc3 4; OCc1cn(nn1)[C@H]2CCCN(C2)c3ncnc4[nH]c cc34; OCc1cn(nn1)C1CN(CCC1)c1ncnc2[NH]cc c21; c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)n4 cc(nn4)CO |
{1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol |
| 40365 | S1P CHEMBL225155 ZINC000008860500 |
37 | C18 H38 N O5 P | InChI=1S/C18H38NO5P/c1-2- 3-4-5-6-7-8-9-10-11-12-13 -14-15-18(20)17(19)16-24- 25(21,22)23/h14-15,17-18, 20H,2-13,16,19H2,1H3,(H2, 21,22,23)/b15-14+/t17-,18 +/m0/s1; DUYSYHSSBDVJSM-KRWOKUGFSA-N |
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O) O)N)O; CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N )O; CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N) CO[P](O)(O)=O; CCCCCCCCCCCCCC=C[CH](O)[C H](N)CO[P](O)(O)=O; O=P(OCC(N)C(O)/C=C/C CCCCCCCCCCCC)(O)O |
(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate; sphingosine 1-phosphate |
| 40366 | S1Q | 1 | C19 H17 N3 O3 | InChI=1S/C19H17N3O3/c1-22 -18(6-3-13-7-9-20-10-8-13 )21-16(19(22)24)11-14-4-5 -15(23)12-17(14)25-2/h3-1 2,23H,1-2H3/b6-3+,16-11-; RULMUNSYCBDHEN-KCFSPJGKSA-N |
COc1cc(O)ccc1C=C2N=C(C=Cc3ccncc3)N(C)C2= O; CN1C(=NC(=Cc2ccc(cc2OC)O)C1=O)C=Cc3cc ncc3; CN1C(=N/C(=C\c2ccc(cc2OC)O)/C1=O)/ C=C/c3ccncc3; COc1cc(O)ccc1\C=C2/N=C(/C= C/c3ccncc3)N(C)C2=O |
(5~{Z})-5-[(2-methoxy-4-oxidanyl-phenyl)methylidene]-3-methyl-2-[(~{E})-2-pyridin-4-ylethenyl]imidazol-4-one |
| 40367 | S1R | 1 | C23 H23 N3 O3 S | InChI=1S/C23H23N3O3S/c24- 21(25)20-14-17(15-30-20)1 6-5-4-6-18(13-16)26-22(27 )23(9-11-28-12-10-23)29-1 9-7-2-1-3-8-19/h1-8,13-15 H,9-12H2,(H3,24,25)(H,26, 27); AZHQFGHZSPYKRK-UHFFFAOYSA-N |
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc 4ccccc4)c2; c1ccc(cc1)OC2(CCOCC2)C(=O)Nc 3cccc(c3)c4cc(sc4)C(=N)N; [H]/N=C(/c1cc( cs1)c2cccc(c2)NC(=O)C3(CCOCC3)Oc4ccccc4) \N |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-phenoxy-oxane-4-carboxamide |
| 40368 | S1S ZINC000150345391 |
18 | C41 H46 N4 O10 | InChI=1S/C41H46N4O10/c42- 33(46)22-32-37(50)43-23-2 4(20-28-11-7-10-25-9-2-3- 12-29(25)28)8-6-13-30(26- 14-16-27(17-15-26)35(38(5 1)52)39(53)54)31(21-34(47 )48)36(49)45-41(40(55)44- 32)18-4-1-5-19-41/h2-3,6- 7,9-17,24,30-32,35H,1,4-5 ,8,18-23H2,(H2,42,46)(H,4 3,50)(H,44,55)(H,45,49)(H ,47,48)(H,51,52)(H,53,54) /b13-6+/t24-,30+,31-,32+/ m0/s1; FYIJOFSDJMOTGX-HGOOHLDYSA-N |
O=C(O)C(C(=O)O)c1ccc(cc1)C2C=CCC(CNC(=O) C(NC(=O)C3(NC(=O)C2CC(=O)O)CCCCC3)CC(=O) N)Cc5c4ccccc4ccc5; c1ccc2c(c1)cccc2C[C@@ H]3C\C=C\[C@@H]([C@@H](C(=O)NC4(CCCCC4)C (=O)NC(C(=O)NC3)CC(=O)N)CC(=O)O)c5ccc(cc 5)C(C(=O)O)C(=O)O; c1ccc2c(c1)cccc2CC3CC =CC(C(C(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)C C(=O)N)CC(=O)O)c5ccc(cc5)C(C(=O)O)C(=O)O ; NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@ @H](CC(O)=O)[C@H](\C=C\C[C@H](CNC1=O)Cc3 cccc4ccccc34)c5ccc(cc5)C(C(O)=O)C(O)=O; NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(=O)[CH](C C(O)=O)[CH](C=CC[CH](CNC1=O)Cc3cccc4cccc c34)c5ccc(cc5)C(C(O)=O)C(O)=O |
2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACID |
| 40369 | S1T ZINC000058655516 |
4 | C15 H23 N3 O8 P2 S | InChI=1S/C15H23N3O8P2S/c1 -8-12(6-11-7-17-10(3)18-1 5(11)16)14(9(2)19)29-13(8 )4-5-25-28(23,24)26-27(20 ,21)22/h7,9,19H,4-6H2,1-3 H3,(H,23,24)(H2,16,17,18) (H2,20,21,22)/t9-/m0/s1; ORVRYSKZCUVOLA-VIFPVBQESA-N |
Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O )OP(=O)(O)O; O=P(O)(O)OP(=O)(O)OCCc1sc(c (c1C)Cc2cnc(nc2N)C)C(O)C; C[C@H](O)c1sc( CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc (C)nc2N; Cc1c(sc(c1Cc2cnc(nc2N)C)[C@H](C )O)CCO[P@](=O)(O)OP(=O)(O)O; C[CH](O)c1s c(CCO[P](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc (C)nc2N |
2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE; 2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP |
| 40370 | S1U | 2 | C33 H35 Cl N6 O2 | InChI=1S/C33H35ClN6O2/c1- 2-38-13-15-40(16-14-38)27 -11-9-26(10-12-27)36-32(4 1)22-39-20-24-7-8-25(34)1 7-29(24)30(21-39)33(42)37 -31-19-35-18-23-5-3-4-6-2 8(23)31/h3-12,17-19,30H,2 ,13-16,20-22H2,1H3,(H,36, 41)(H,37,42)/t30-/m1/s1; DCLQGAIWDISPHM-SSEXGKCCSA-N |
CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc 4[C@@H](C3)C(=O)Nc5cncc6c5cccc6)Cl; CCN1 CCN(CC1)c2ccc(NC(=O)CN3C[CH](C(=O)Nc4cnc c5ccccc45)c6cc(Cl)ccc6C3)cc2; CCN1CCN(CC 1)c2ccc(NC(=O)CN3C[C@@H](C(=O)Nc4cncc5cc ccc45)c6cc(Cl)ccc6C3)cc2; CCN1CCN(CC1)c1 ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2c ncc3ccccc32)cc1; CCN1CCN(CC1)c2ccc(cc2)N C(=O)CN3Cc4ccc(cc4C(C3)C(=O)Nc5cncc6c5cc cc6)Cl |
(4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 40371 | S1V ZINC000000165539 |
2 | C8 H12 N2 O | InChI=1S/C8H12N2O/c1-7(11 )10-4-2-8(6-9)3-5-10/h8H, 2-5H2,1H3; NFDGRMQIOHRQHF-UHFFFAOYSA-N |
CC(=O)N1CCC(CC1)C#N | 1-ethanoylpiperidine-4-carbonitrile |
| 40372 | S1W CHEMBL2386874 ZINC000049582255 |
1 | C18 H18 N4 O2 | InChI=1S/C18H18N4O2/c1-22 (2)14-6-4-8-16(10-14)24-1 7-11-19-18(20-12-17)21-13 -5-3-7-15(23)9-13/h3-12,2 3H,1-2H3,(H,19,20,21); MFPAAKZZUIRMKR-UHFFFAOYSA-N |
CN(C)c1cccc(c1)Oc2cnc(nc2)Nc3cccc(c3)O; CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1 |
3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol |
| 40373 | S1X | 1 | C21 H20 N2 O4 | InChI=1S/C21H20N2O4/c24-1 9(12-5-6-12)22-15-9-7-13( 8-10-15)20(25)23-18-16-4- 2-1-3-14(16)11-17(18)21(2 6)27/h1-4,7-10,12,17-18H, 5-6,11H2,(H,22,24)(H,23,2 5)(H,26,27)/t17-,18+/m0/s 1; YTJWUPQJUKAHJM-ZWKOTPCHSA-N |
OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC( =O)C4CC4)cc3; OC(=O)[C@H]1Cc2ccccc2[C@H] 1NC(=O)c3ccc(NC(=O)C4CC4)cc3; c1ccc2c(c1 )CC(C2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O ; c1ccc2c(c1)C[C@@H]([C@@H]2NC(=O)c3ccc( cc3)NC(=O)C4CC4)C(=O)O; O=C(Nc1ccc(cc1)C (=O)NC1c2ccccc2CC1C(=O)O)C1CC1 |
(1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
| 40374 | S1Y ZINC000066167075 |
1 | C14 H27 N5 O5 S | InChI=1S/C14H27N5O5S/c15- 5-9-18-6-1-2-11(3-7-18)16 -14(21)19-8-4-12(13(19)10 -20)17-25(22,23)24/h10-13 ,17H,1-9,15H2,(H,16,21)(H ,22,23,24)/t11-,12+,13+/m 0/s1; FVHVSTMGNMLCNC-YNEHKIRRSA-N |
NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H](N[S] (O)(=O)=O)[C@H]2C=O; C1C[C@@H](CC[N@](C1 )CCN)NC(=O)N2CC[C@H]([C@H]2C=O)NS(=O)(=O )O; NCCN1CCC[CH](CC1)NC(=O)N2CC[CH](N[S] (O)(=O)=O)[CH]2C=O; C1CC(CCN(C1)CCN)NC(= O)N2CCC(C2C=O)NS(=O)(=O)O; O=S(=O)(O)NC2 C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2 |
[(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid |
| 40375 | S1Z | 1 | C17 H18 N6 O | InChI=1S/C17H18N6O/c1-2-1 3(10-24)20-16-5-6-17-18-9 -15(23(17)22-16)11-3-4-14 -12(7-11)8-19-21-14/h3-9, 13,24H,2,10H2,1H3,(H,19,2 1)(H,20,22)/t13-/m1/s1; ZGMMFRHRGWCVND-CYBMUJFWSA-N |
CCC(CO)Nc1ccc2ncc(n2n1)c3ccc4c(c3)c[nH]n 4; CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc4c(c3 )c[nH]n4; CC[CH](CO)Nc1ccc2ncc(n2n1)c3cc c4n[nH]cc4c3; CC[C@H](CO)Nc1ccc2ncc(n2n1 )c3ccc4n[nH]cc4c3 |
(2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol |
| 40376 | S20 ZINC000098209385 |
2 | C22 H26 N4 O | InChI=1S/C22H26N4O/c1-14- 8-18(25-21(23)10-14)7-6-1 6-4-3-5-17(12-16)20(27)13 -19-9-15(2)11-22(24)26-19 /h3-5,8-12,20,27H,6-7,13H 2,1-2H3,(H2,23,25)(H2,24, 26)/t20-/m0/s1; UYRPOLYEPACPCW-FQEVSTJZSA-N |
Cc1cc(N)nc(CCc2cccc(c2)[C@@H](O)Cc3cc(C) cc(N)n3)c1; Cc1cc(nc(c1)N)CCc2cccc(c2)C( Cc3cc(cc(n3)N)C)O; Cc1cc(N)nc(CCc2cccc(c 2)[CH](O)Cc3cc(C)cc(N)n3)c1; n1c(N)cc(cc 1CCc2cccc(c2)C(O)Cc3nc(N)cc(c3)C)C; Cc1c c(nc(c1)N)CCc2cccc(c2)[C@H](Cc3cc(cc(n3) N)C)O |
(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol |
| 40377 | S21 CHEMBL483287 ZINC000100718815 |
8 | C10 H6 F3 N O4 | InChI=1S/C10H6F3NO4/c11-1 0(12,13)9(16)5-8(15)6-1-3 -7(4-2-6)14(17)18/h1-4H,5 H2; CDSAMNVLRSHLPN-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F) F; c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=O) [O-]; O=[N+]([O-])c1ccc(C(=O)CC(=O)C(F)( F)F)cc1 |
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione |
| 40378 | S22 CHEMBL1235786 ZINC000058661129 |
1 | C28 H33 N5 O4 S | InChI=1S/C28H33N5O4S/c1-1 8(2)38(35,36)26-7-5-4-6-2 3(26)30-24-17-27(32-28-21 (24)10-13-29-28)31-22-9-8 -19(16-25(22)37-3)33-14-1 1-20(34)12-15-33/h4-10,13 ,16-18,20,34H,11-12,14-15 H2,1-3H3,(H3,29,30,31,32); NMJMRSQTDLRCRQ-UHFFFAOYSA-N |
CC(C)S(=O)(=O)c1ccccc1Nc2cc(nc3c2cc[nH]3 )Nc4ccc(cc4OC)N5CCC(CC5)O; O=S(=O)(c1ccc cc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC( O)CC5)C(C)C; COc1cc(ccc1Nc2cc(Nc3ccccc3[ S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5 |
1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol |
| 40379 | S23 CHEMBL1235787 DB08506 ZINC000013807005 |
1 | C21 H27 N2 O5 P | InChI=1S/C21H27N2O5P/c1-1 5(22)29(27,28)14-18(12-16 -8-4-2-5-9-16)20(24)23-19 (21(25)26)13-17-10-6-3-7- 11-17/h2-11,15,18-19H,12- 14,22H2,1H3,(H,23,24)(H,2 5,26)(H,27,28)/t15-,18-,1 9+/m1/s1; MMWNOZXGYRPSCJ-LZQZEXGQSA-N |
C[C@H](N)[P@@](=O)(C[C@@H](Cc1ccccc1)C(= O)N[C@@H](Cc2ccccc2)C(=O)O)O; C[CH](N)[P ](O)(=O)C[CH](Cc1ccccc1)C(=O)N[CH](Cc2cc ccc2)C(O)=O; O=P(O)(C(N)C)CC(C(=O)NC(C(= O)O)Cc1ccccc1)Cc2ccccc2; CC(N)P(=O)(CC(C c1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)O)O; C[C @H](N)[P@@](O)(=O)C[C@@H](Cc1ccccc1)C(=O )N[C@@H](Cc2ccccc2)C(O)=O |
N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine |
| 40380 | S24 ZINC000058650549 |
1 | C7 H6 O4 S | InChI=1S/C7H6O4S/c8-4-1-2 -6(5(9)3-4)12-7(10)11/h1- 3,8-9H,(H,10,11); MFTAINZKTCOZPX-UHFFFAOYSA-N |
O=C(Sc1ccc(O)cc1O)O; OC(=O)Sc1ccc(O)cc1O ; c1cc(c(cc1O)O)SC(=O)O |
S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate |
| 40381 | S25 CHEMBL2010809 ZINC000034840685 |
1 | C20 H23 N7 O2 S | InChI=1S/C20H23N7O2S/c21- 2-4-24-19(28)15-9-14(11-2 2-12-15)17-13-25-20(30-17 )26-18-10-16(1-3-23-18)27 -5-7-29-8-6-27/h1,3,9-13H ,2,4-8,21H2,(H,24,28)(H,2 3,25,26); TWDABHIMTXVQHI-UHFFFAOYSA-N |
c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C( =O)NCCN; NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(c cn3)N4CCOCC4)nc2; O=C(NCCN)c4cc(c1sc(nc1 )Nc3nccc(N2CCOCC2)c3)cnc4 |
N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide |
| 40382 | S26 ZINC000584905673 |
1 | C18 H13 Cl N2 O4 S2 | InChI=1S/C18H13ClN2O4S2/c 1-2-25-17(24)13-14(11-4-3 -7-26-11)21(16(23)15(13)2 2)18-20-10-6-5-9(19)8-12( 10)27-18/h3-8,14,22H,2H2, 1H3/t14-/m1/s1; PKERYICWLBJVFG-CQSZACIVSA-N |
CCOC(=O)C1=C(O)C(=O)N([C@@H]1c2sccc2)c3s c4cc(Cl)ccc4n3; CCOC(=O)C1=C(C(=O)N(C1c2 cccs2)c3nc4ccc(cc4s3)Cl)O; CCOC(=O)C1=C( C(=O)N([C@@H]1c2cccs2)c3nc4ccc(cc4s3)Cl) O; CCOC(=O)C1=C(O)C(=O)N([CH]1c2sccc2)c3 sc4cc(Cl)ccc4n3 |
ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate; PS267 |
| 40383 | S27 CHEMBL176602 DB08507 ZINC000001489206 |
1 | C20 H27 N2 O3 P | InChI=1S/C20H27N2O3P/c1-1 6(2)14-19(20(23)21-24)22( 15-17-10-6-4-7-11-17)26(3 ,25)18-12-8-5-9-13-18/h4- 13,16,19,24H,14-15H2,1-3H 3,(H,21,23)/t19-,26-/m1/s 1; KGUVBHLPMGERAT-NIYFSFCBSA-N |
CC(C)C[C@@H](N(Cc1ccccc1)[P@](C)(=O)c2cc ccc2)C(=O)NO; CC(C)C[CH](N(Cc1ccccc1)[P] (C)(=O)c2ccccc2)C(=O)NO; CC(C)CC(C(=O)NO )N(Cc1ccccc1)P(=O)(C)c2ccccc2; CC(C)C[C@ H](C(=O)NO)[N@@](Cc1ccccc1)[P@@](=O)(C)c 2ccccc2; O=C(NO)C(N(P(=O)(c1ccccc1)C)Cc2 ccccc2)CC(C)C |
N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID |
| 40384 | S28 CHEMBL2152430 ZINC000095574772 |
1 | C22 H27 N5 O4 S | InChI=1S/C22H27N5O4S/c23- 21(24)18-10-8-16(9-11-18) 13-25-22(29)19-7-4-12-27( 19)20(28)14-26-32(30,31)1 5-17-5-2-1-3-6-17/h1-3,5- 6,8-11,19,26H,4,7,12-15H2 ,(H3,23,24)(H,25,29)/t19- /m0/s1; CEBNOQRCTYYHRQ-IBGZPJMESA-N |
c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)N Cc3ccc(cc3)C(=N)N; [H]/N=C(/c1ccc(cc1)CN C(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc3cccc c3)\\N; NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C (=O)CN[S](=O)(=O)Cc3ccccc3)cc1; NC(=N)c1 ccc(CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)C c3ccccc3)cc1; O=C(NCc1ccc(C(=[N@H])N)cc1 )C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3 |
N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| 40385 | S29 CHEMBL2152431 ZINC000095571883 |
2 | C23 H29 N5 O4 S | InChI=1S/C23H29N5O4S/c1-1 6(27-33(31,32)15-18-6-3-2 -4-7-18)23(30)28-13-5-8-2 0(28)22(29)26-14-17-9-11- 19(12-10-17)21(24)25/h2-4 ,6-7,9-12,16,20,27H,5,8,1 3-15H2,1H3,(H3,24,25)(H,2 6,29)/t16-,20+/m1/s1; RXILOHGFTAPEST-UZLBHIALSA-N |
CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)N S(=O)(=O)Cc3ccccc3; [H]/N=C(/c1ccc(cc1)C NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NS(=O)(= O)Cc3ccccc3)\\N; O=C(NCc1ccc(C(=[N@H])N) cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC 3; C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CC C[CH]2C(=O)NCc3ccc(cc3)C(N)=N; C[C@@H](N [S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(= O)NCc3ccc(cc3)C(N)=N |
N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| 40386 | S2A CHEMBL509869 ZINC000042835812 |
0 | C33 H33 N O6 | InChI=1S/C33H33NO6/c1-17- 29(36)30(37)28(34-2)32(39 -17)40-31-22-12-13-33(25- 16-21(38-3)10-8-18(25)9-1 1-26(33)35)27(22)23-14-19 -6-4-5-7-20(19)15-24(23)3 1/h4-17,22,27-32,34,36-37 H,1-3H3/t17-,22-,27+,28-, 29+,30-,31+,32-,33-/m1/s1; JDIJVHOCLRRXFM-ILPMIGAWSA-N |
O=C7C=Cc1ccc(OC)cc1C76C=CC5C(OC2OC(C(O)C (O)C2NC)C)c4cc3ccccc3cc4C56; CC1C(C(C(C( O1)OC2c3cc4ccccc4cc3C5C2C=CC56c7cc(ccc7C =CC6=O)OC)NC)O)O; CN[C@@H]1[C@@H](O)[C@@ H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@@H]3C=C[ C@]4([C@@H]3c5cc6ccccc6cc25)C(=O)C=Cc7cc c(OC)cc47; CN[CH]1[CH](O)[CH](O)[CH](C)O [CH]1O[CH]2[CH]3C=C[C]4([CH]3c5cc6ccccc6 cc25)C(=O)C=Cc7ccc(OC)cc47; C[C@@H]1[C@@ H]([C@@H]([C@H]([C@H](O1)O[C@@H]2c3cc4cc ccc4cc3[C@@H]5[C@H]2C=C[C@]56c7cc(ccc7C= CC6=O)OC)NC)O)O |
(1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALEN]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPYRANOSIDE; SPIROCYCLIC ALKENE |
| 40387 | S2B | 2 | C16 H12 B2 O8 | InChI=1S/C16H12B2O8/c19-1 5-11-7-9(3-5-13(11)17(21, 22)25-15)1-2-10-4-6-14-12 (8-10)16(20)26-18(14,23)2 4/h1-8,21-24H/q-2/b2-1+; SFTURCQVILCIEC-OWOJBTEDSA-N |
O[B-]1(O)OC(=O)c2cc(C=Cc3ccc4c(c3)C(=O)O [B-]4(O)O)ccc12; [B-]1(c2ccc(cc2C(=O)O1) C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)(O)O; O[B- ]1(O)OC(=O)c2cc(/C=C/c3ccc4c(c3)C(=O)O[B -]4(O)O)ccc12; [B-]1(c2ccc(cc2C(=O)O1)/C =C/c3ccc4c(c3)C(=O)O[B-]4(O)O)(O)O |
3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one |
| 40388 | S2C DB03731 ZINC000195757320 |
21 | C5 H13 B N O5 S | InChI=1S/C5H13BNO5S/c7-4( 5(8)9)3-13-2-1-6(10,11)12 /h4,10-12H,1-3,7H2,(H,8,9 )/q-1/t4-/m0/s1; XLVRIIJULVQAMP-BYPYZUCNSA-N |
N[C@@H](CSCC[B-](O)(O)O)C(O)=O; O=C(O)C( N)CSCC[B-](O)(O)O; [B-](CCSCC(C(=O)O)N)( O)(O)O; [B-](CCSC[C@@H](C(=O)O)N)(O)(O)O ; N[CH](CSCC[B-](O)(O)O)C(O)=O |
S-2-(BORONOETHYL)-L-CYSTEINE |
| 40389 | S2D CHEMBL55771 DB08508 ZINC000082068115 |
2 | C10 H11 N O3 | InChI=1S/C10H11NO3/c1-7(1 0(13)14)11-9(12)8-5-3-2-4 -6-8/h2-7H,1H3,(H,11,12)( H,13,14)/t7-/m1/s1; UAQVHNZEONHPQG-SSDOTTSWSA-N |
CC(C(=O)O)NC(=O)c1ccccc1; C[C@H](C(=O)O) NC(=O)c1ccccc1; O=C(NC(C(=O)O)C)c1ccccc1 ; C[CH](NC(=O)c1ccccc1)C(O)=O; C[C@@H](N C(=O)c1ccccc1)C(O)=O |
N-BENZOYL-D-ALANINE |
| 40390 | S2E | 1 | C23 H22 Cl N3 O3 S | InChI=1S/C23H22ClN3O3S/c2 4-17-4-6-19(7-5-17)30-23( 8-10-29-11-9-23)22(28)27- 18-3-1-2-15(12-18)16-13-2 0(21(25)26)31-14-16/h1-7, 12-14H,8-11H2,(H3,25,26)( H,27,28); MJMUMNHXDJSYIF-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)C2(CCOCC2)Oc3ccc(cc3)Cl )c4cc(sc4)C(=N)N; [H]/N=C(/c1cc(cs1)c2cc cc(c2)NC(=O)C3(CCOCC3)Oc4ccc(cc4)Cl)\N; NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc 4ccc(Cl)cc4)c2 |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide |
| 40391 | S2F CHEMBL5315132 ZINC000034059866 |
1 | C22 H28 F2 O5 | InChI=1S/C22H28F2O5/c23-2 2(24,15-29-16-8-4-3-5-9-1 6)13-12-18-17(19(25)14-20 (18)26)10-6-1-2-7-11-21(2 7)28/h1,3-6,8-9,12-13,17- 20,25-26H,2,7,10-11,14-15 H2,(H,27,28)/b6-1-,13-12+ /t17-,18-,19+,20-/m1/s1; KIQXRQVVYTYYAZ-VKVYFNERSA-N |
O[CH]1C[CH](O)[CH](C=CC(F)(F)COc2ccccc2) [CH]1CC=CCCCC(O)=O; O[C@H]1C[C@@H](O)[C@ H](/C=C/C(F)(F)COc2ccccc2)[C@H]1C\C=C/CC CC(O)=O; c1ccc(cc1)OCC(C=CC2C(CC(C2CC=CC CCC(=O)O)O)O)(F)F; c1ccc(cc1)OCC(/C=C/[C @H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O) O)O)O)(F)F |
(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-bis(fluoranyl)-4-phenoxy-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid; Tafluprost acid |
| 40392 | S2G CHEMBL1615211 ZINC000000402967 |
12 | C5 H8 O5 | InChI=1S/C5H8O5/c6-3(5(9) 10)1-2-4(7)8/h3,6H,1-2H2, (H,7,8)(H,9,10)/t3-/m0/s1; HWXBTNAVRSUOJR-VKHMYHEASA-N |
C(CC(=O)O)[C@@H](C(=O)O)O; O[CH](CCC(O)= O)C(O)=O; O[C@@H](CCC(O)=O)C(O)=O; O=C(O )C(O)CCC(=O)O; C(CC(=O)O)C(C(=O)O)O |
(2S)-2-HYDROXYPENTANEDIOIC ACID |
| 40393 | S2H | 2 | H2 S2 | InChI=1S/H2S2/c1-2/h1-2H; BWGNESOTFCXPMA-UHFFFAOYSA-N |
SS | Hydrogen disulfide |
| 40394 | S2I ZINC000230586442 |
2 | C22 H25 N5 O | InChI=1S/C22H25N5O/c28-15 -5-12-24-20-16-21(26-22(2 5-20)19-8-3-4-11-23-19)27 -13-9-17-6-1-2-7-18(17)10 -14-27/h1-4,6-8,11,16,28H ,5,9-10,12-15H2,(H,24,25, 26); XLIJLZCIQJERJQ-UHFFFAOYSA-N |
OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3 ; c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4 )NCCCO |
3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol |
| 40395 | S2J ZINC000000542893 |
1 | C10 H17 N3 O4 | InChI=1S/C10H17N3O4/c1-3- 11-10(16)13-5-4-12-9(15)7 (13)6-8(14)17-2/h7H,3-6H2 ,1-2H3,(H,11,16)(H,12,15) /t7-/m1/s1; RSMBLBWVWNZVOE-SSDOTTSWSA-N |
CCNC(=O)N1CCNC(=O)C1CC(=O)OC; CCNC(=O)N1 CCNC(=O)[CH]1CC(=O)OC; CCNC(=O)N1CCNC(=O )[C@H]1CC(=O)OC |
methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate |
| 40396 | S2K ZINC000027077082 |
1 | C12 H21 N3 O7 | InChI=1S/C12H21N3O7/c13-6 (10(17)18)2-1-3-8(12(21)2 2)15-9(16)5-4-7(14)11(19) 20/h6-8H,1-5,13-14H2,(H,1 5,16)(H,17,18)(H,19,20)(H ,21,22)/t6-,7+,8-/m0/s1; QIFGMZZTJRULMA-RNJXMRFFSA-N |
N[CH](CCC[CH](NC(=O)CC[CH](N)C(O)=O)C(O) =O)C(O)=O; N[C@@H](CCC[C@H](NC(=O)CC[C@@ H](N)C(O)=O)C(O)=O)C(O)=O; C(CC(C(=O)O)N )CC(C(=O)O)NC(=O)CCC(C(=O)O)N; C(C[C@@H] (C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CC[C@H](C (=O)O)N |
(2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid |
| 40397 | S2L CHEMBL4099088 |
0 | C14 H11 Cl O3 | InChI=1S/C14H11ClO3/c15-1 4-8-11(16)4-3-10(14)2-1-9 -5-12(17)7-13(18)6-9/h1-8 ,16-18H/b2-1+; YSKUNWVWMAIANA-OWOJBTEDSA-N |
Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(Cl)c1; Oc1c cc(C=Cc2cc(O)cc(O)c2)c(Cl)c1; c1cc(c(cc1 O)Cl)C=Cc2cc(cc(c2)O)O; c1cc(c(cc1O)Cl)/ C=C/c2cc(cc(c2)O)O; c1c(cc(cc1O)[C@H]=Cc 2c(cc(cc2)O)Cl)O |
5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol |
| 40398 | S2M ZINC000058651099 |
0 | C13 H21 N2 O9 P S | InChI=1S/C13H21N2O9PS/c1- 7-5-15(13(26)14-11(7)17)1 2-10(22-4-3-21-2)9(16)8(2 4-12)6-23-25(18,19)20/h5, 8-10,12,16H,3-4,6H2,1-2H3 ,(H,14,17,26)(H2,18,19,20 )/t8-,9-,10-,12-/m1/s1; BCVUFQXUUOAMEV-DNRKLUKYSA-N |
O=C1NC(=S)N(C=C1C)C2OC(C(O)C2OCCOC)COP(= O)(O)O; CC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([ C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC; COCC O[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C @H]1N2C=C(C)C(=O)NC2=S; CC1=CN(C(=S)NC1= O)C2C(C(C(O2)COP(=O)(O)O)O)OCCOC; COCCO[ CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C= C(C)C(=O)NC2=S |
2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHATE |
| 40399 | S2N ZINC000058638930 |
3 | C24 H47 N2 O9 P S | InChI=1S/C24H47N2O9PS/c1- 5-6-7-8-9-10-11-12-19(27) 17-21(29)37-16-15-25-20(2 8)13-14-26-23(31)22(30)24 (2,3)18-35-36(32,33)34-4/ h19,22,27,30H,5-18H2,1-4H 3,(H,25,28)(H,26,31)(H,32 ,33)/t19-,22+/m1/s1; RYLXPSVPJNKBKQ-KNQAVFIVSA-N |
CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C) (C)COP(=O)(O)OC)O)O; CCCCCCCCC[C@@H](O)C C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[ P@](O)(=O)OC; CCCCCCCCC[CH](O)CC(=O)SCCN C(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O C; CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O )[C@@H](C(C)(C)CO[P@@](=O)(O)OC)O)O; O=C (SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O C)CC(O)CCCCCCCCC |
S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate |
| 40400 | S2O CHEMBL6784 ZINC000013442505 |
8 | C8 H11 N O3 S | InChI=1S/C8H11NO3S/c9-13( 11,12)8-3-1-7(2-4-8)5-6-1 0/h1-4,10H,5-6H2,(H2,9,11 ,12); RYKHXKKLCRPAJP-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(cc1)CCO; c1cc(ccc1CCO)S( =O)(=O)N; N[S](=O)(=O)c1ccc(CCO)cc1 |
4-(2-hydroxyethyl)benzenesulfonamide |