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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 19401 | B7H CHEMBL4531666 ZINC000230472943 |
1 | C15 H13 F N4 O | InChI=1S/C15H13FN4O/c1-7- 11(6-17)19-20-12(7)8-4-9- 13(10(16)5-8)18-14(21)15( 9,2)3/h4-5H,1-3H3,(H,18,2 1)(H,19,20); OQCSCPAZLQNXQT-UHFFFAOYSA-N |
Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3 c2; Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C )C)C#N |
5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile |
| 19402 | B7I ZINC000263620698 |
0 | C25 H28 N4 O2 | InChI=1S/C25H28N4O2/c1(2- 4-18-30-22-10-6-20(7-11-2 2)24-26-14-15-27-24)3-5-1 9-31-23-12-8-21(9-13-23)2 5-28-16-17-29-25/h6-17H,1 -5,18-19H2,(H,26,27)(H,28 ,29); LGLZBONOWHSGOF-UHFFFAOYSA-N |
c1cc(ccc1c2nccn2)OCCCCCCCOc3ccc(cc3)c4nc cn4; C(CCCOc1ccc(cc1)c2[nH]ccn2)CCCOc3cc c(cc3)c4[nH]ccn4; c1cc(ccc1c2[nH]ccn2)OC CCCCCCOc3ccc(cc3)c4[nH]ccn4 |
2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole) |
| 19403 | B7J | 1 | C10 H16 N3 O14 P3 | InChI=1S/C10H16N3O14P3/c1 1-9-5(3-14)2-13(10(16)12- 9)8-1-6(15)7(25-8)4-24-29 (20,21)27-30(22,23)26-28( 17,18)19/h2-3,6-8,15H,1,4 H2,(H,20,21)(H,22,23)(H2, 11,12,16)(H2,17,18,19)/t6 -,7+,8+/m0/s1; UIFNWSMURHAIJK-XLPZGREQSA-N |
C2(COP(=O)(O)OP(O)(OP(O)(O)=O)=O)C(CC(N1 C(N=C(C(C=O)=C1)N)=O)O2)O; C1C(C(OC1N2C= C(C(=NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(= O)(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=C(C( =NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O )O)O; NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O )[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O )=O)O2; NC1=NC(=O)N(C=C1C=O)[CH]2C[CH](O )[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)= O)O2 |
2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate); 5-FodCTP |
| 19404 | B7K | 1 | C21 H23 N7 O2 | InChI=1S/C21H23N7O2/c1-4- 17(29)26-7-5-16(6-8-26)27 -12-15(11-23-27)19-18(13( 2)3)21(30)28-20(25-19)14( 9-22)10-24-28/h4,10-13,16 ,18H,1,5-8H2,2-3H3/t18-/m 0/s1; KGLWYCXNVRPKIE-SFHVURJKSA-N |
CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4C CN(CC4)C(=O)C=C; CC(C)[CH]1C(=O)n2ncc(C# N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C; CC( C)[C@@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C 4CCN(CC4)C(=O)C=C |
7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 19405 | B7L CHEMBL5089143 |
1 | C17 H12 N4 O4 | InChI=1S/C17H12N4O4/c22-1 6(13-9-20-21-6-2-5-18-15( 13)21)19-8-11-7-10-3-1-4- 12(17(23)24)14(10)25-11/h 1-7,9H,8H2,(H,19,22)(H,23 ,24); BICDHWPHEXMVAT-UHFFFAOYSA-N |
c1cc2cc(oc2c(c1)C(=O)O)CNC(=O)c3cnn4c3nc cc4; OC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc3 4)oc12; O=C(O)c1cccc2cc(CNC(=O)c3cnn4ccc nc43)oc12 |
2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid |
| 19406 | B7M ZINC000034564624 |
1 | C16 H28 O | InChI=1S/C16H28O/c1-2-3-4 -5-6-7-8-9-10-11-12-13-14 -15-16-17/h4-7,16H,2-3,8- 15H2,1H3/b5-4-,7-6+; OSFASEAZCNYZBW-SCFJQAPRSA-N |
CCC\C=C/C=C/CCCCCCCCC=O; CCCC=CC=CCCCCCC CCC=O; O=CCCCCCCCC\C=C\C=C/CCC |
(10E,12Z)-hexadeca-10,12-dienal |
| 19407 | B7N ZINC000150349236 |
9 | C45 H85 O13 P | InChI=1S/C45H85O13P/c1-3- 5-7-9-11-13-15-17-19-21-2 3-25-27-29-31-33-38(46)55 -35-37(36-56-59(53,54)58- 45-43(51)41(49)40(48)42(5 0)44(45)52)57-39(47)34-32 -30-28-26-24-22-20-18-16- 14-12-10-8-6-4-2/h18,20,3 7,40-45,48-52H,3-17,19,21 -36H2,1-2H3,(H,53,54)/b20 -18-/t37-,40-,41-,42+,43- ,44-,45-/m1/s1; YOBFISPJJWPPTK-BAAZTTAESA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O) (=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@ H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC; O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP( =O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCC CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[ P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH] (O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCC CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O C1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O C(=O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCC CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O) O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC |
(1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate |
| 19408 | B7O ZINC000001206197 |
3 | C26 H26 N2 O4 | InChI=1S/C26H26N2O4/c1-26 (2,3)19-7-4-17(5-8-19)24( 29)27-20-9-11-21(12-10-20 )28-25(30)18-6-13-22-23(1 6-18)32-15-14-31-22/h4-13 ,16H,14-15H2,1-3H3,(H,27, 29)(H,28,30); DRELUPFLXXDYEO-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O) c3ccc4c(c3)OCCO4; CC(C)(C)c1ccc(cc1)C(=O )Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2 |
~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
| 19409 | B7P | 4 | C9 H14 F N2 O14 P3 | InChI=1S/C9H14FN2O14P3/c1 0-4-2-12(9(15)11-8(4)14)7 -1-5(13)6(24-7)3-23-28(19 ,20)26-29(21,22)25-27(16, 17)18/h2,5-7,13H,1,3H2,(H ,19,20)(H,21,22)(H,11,14, 15)(H2,16,17,18)/t5-,6+,7 +/m0/s1; YQOCUTDPKPPQGA-RRKCRQDMSA-N |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P]( O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O; C 1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F) COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O[CH]1C [CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O )(O)=O)N2C=C(F)C(=O)NC2=O; C1C(C(OC1N2C= C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O) (O)O)O; C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP (=O)(O)OP(O)(OP(=O)(O)O)=O)=O |
2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate); 5-FdUTP |
| 19410 | B7Q CHEMBL5269187 |
1 | C20 H22 Cl N7 O2 | InChI=1S/C20H22ClN7O2/c1- 12(2)17-18(25-19-13(8-22) 9-24-28(19)20(17)30)14-10 -23-27(11-14)15-3-5-26(6- 4-15)16(29)7-21/h9-12,15, 25H,3-7H2,1-2H3; UFTLGLOWZBFFND-UHFFFAOYSA-N |
CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4C CN(CC4)C(=O)CCl; CC(C)C1=C(Nc2n(ncc2C#N) C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl |
5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 19411 | B7R CHEMBL5191035 |
2 | C24 H28 N10 O | InChI=1S/C24H28N10O/c1-24 (6-7-24)31-21-20-19(5-10- 33(22(20)35)18-12-25-15-2 6-13-18)29-23(30-21)28-16 -11-27-34(14-16)17-3-8-32 (2)9-4-17/h5,10-15,17H,3- 4,6-9H2,1-2H3,(H2,28,29,3 0,31); DDQTUBYTBBXGML-UHFFFAOYSA-N |
CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N (C=Cc5n3)c6cncnc6)cn2; CC1(CC1)Nc2c3c(nc (n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)c6cn cnc6 |
4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one |
| 19412 | B7S CHEMBL3604316 ZINC000006119185 |
1 | C9 H6 O4 | InChI=1S/C9H6O4/c10-5-3-7 (12)9-6(11)1-2-13-8(9)4-5 /h1-4,10,12H; NYCXYKOXLNBYID-UHFFFAOYSA-N |
C1(C=COc2c1c(cc(c2)O)O)=O; c1c(cc2c(c1O) C(=O)C=CO2)O; Oc1cc(O)c2C(=O)C=COc2c1 |
5,7-dihydroxy-4H-1-benzopyran-4-one |
| 19413 | B7T CHEMBL4116294 |
1 | C23 H27 N3 O2 | InChI=1S/C23H27N3O2/c1-15 -9-18(13-25-12-15)16-3-4- 17-11-22(7-5-19(27-2)6-8- 22)23(20(17)10-16)14-28-2 1(24)26-23/h3-4,9-10,12-1 3,19H,5-8,11,14H2,1-2H3,( H2,24,26)/t19-,22-,23-/m0 /s1; XMEKMASQQBIQCX-VJBMBRPKSA-N |
CO[CH]1CC[C]2(CC1)Cc3ccc(cc3[C]24COC(=N4 )N)c5cncc(C)c5; Cc1cc(cnc1)c2ccc3c(c2)[C @@]4(COC(=N4)N)C5(C3)CCC(CC5)OC; CO[C@@H ]1CC[C@@]2(CC1)Cc3ccc(cc3[C@@]24COC(=N4) N)c5cncc(C)c5; Cc1cc(cnc1)c2ccc3c(c2)C4( COC(=N4)N)C5(C3)CCC(CC5)OC |
(1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine |
| 19414 | B7U ZINC000034245301 |
1 | C17 H19 N O | InChI=1S/C17H19NO/c1-13(1 5-9-5-3-6-10-15)17(19)18- 14(2)16-11-7-4-8-12-16/h3 -14H,1-2H3,(H,18,19)/t13- ,14+/m0/s1; ZWNCJNODOVPNTF-UONOGXRCSA-N |
C[CH](NC(=O)[CH](C)c1ccccc1)c2ccccc2; C[ C@@H](NC(=O)[C@@H](C)c1ccccc1)c2ccccc2; C[C@@H](c1ccccc1)C(=O)N[C@H](C)c2ccccc2; O=C(C(C)c1ccccc1)NC(C)c2ccccc2; CC(c1cc ccc1)C(=O)NC(C)c2ccccc2 |
(2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide |
| 19415 | B7V CHEMBL4071005 |
2 | C17 H18 Cl N5 O3 | InChI=1S/C17H18ClN5O3/c1- 25-15-6-11(2-3-13(15)18)2 1-17-12(16(20)24)8-23(22- 17)14-9-26-5-4-10(14)7-19 /h2-3,6,8,10,14H,4-5,9H2, 1H3,(H2,20,24)(H,21,22)/t 10-,14+/m1/s1; MFWQXZZXOUIDTN-YGRLFVJLSA-N |
COc1cc(ccc1Cl)Nc2c(cn(n2)C3COCCC3C#N)C(= O)N; COc1cc(ccc1Cl)Nc2c(cn(n2)[C@H]3COCC [C@@H]3C#N)C(=O)N; COc1cc(Nc2nn(cc2C(N)= O)[C@H]3COCC[C@@H]3C#N)ccc1Cl; C(c2cn(C1 C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O; COc1cc(Nc2nn(cc2C(N)=O)[CH]3COCC[CH]3C#N )ccc1Cl |
3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide |
| 19416 | B7W CHEMBL2152265 ZINC000095573598 |
4 | C18 H14 N4 | InChI=1S/C18H14N4/c19-15- 5-1-3-12(7-15)14-8-16-17( 11-22-18(16)21-10-14)13-4 -2-6-20-9-13/h1-11H,19H2, (H,21,22); YWOJRGRRNWQSOH-UHFFFAOYSA-N |
Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2; c 1cc(cc(c1)N)c2cc3c(c[nH]c3nc2)c4cccnc4 |
3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline |
| 19417 | B7X | 2 | C26 H40 N7 O20 P3 S | InChI=1S/C26H40N7O20P3S/c 1-26(2,21(40)24(41)29-4-3 -15(35)28-5-6-57-17(38)8- 13(34)7-16(36)37)10-50-56 (47,48)53-55(45,46)49-9-1 4-20(52-54(42,43)44)19(39 )25(51-14)33-12-32-18-22( 27)30-11-31-23(18)33/h11- 12,14,19-21,25,39-40H,3-1 0H2,1-2H3,(H,28,35)(H,29, 41)(H,36,37)(H,45,46)(H,4 7,48)(H2,27,30,31)(H2,42, 43,44)/t14-,19-,20-,21+,2 5-/m1/s1; OYCNZOVOKFUQPU-CKRMAKSASA-N |
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c( N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O) CC(=O)CC(O)=O; CC(C)(COP(=O)(O)OP(=O)(O) OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n cnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NC CSC(=O)CC(=O)CC(=O)O)O; c1nc(c2c(n1)n(cn 2)C3C(O)C(C(COP(=O)(O)OP(OCC(C(O)C(=O)NC CC(NCCSC(CC(=O)CC(O)=O)=O)=O)(C)C)(=O)O) O3)OP(O)(O)=O)N; CC(C)(COP(=O)(O)OP(=O)( O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O )O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)O )O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1 O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N )ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC( =O)CC(O)=O |
(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name) |
| 19418 | B7Y | 1 | C17 H22 Cl N O4 | InChI=1S/C17H22ClNO4/c1-1 1(2)15(17(22)23-3)19-16(2 1)13-7-4-6-12(10-13)14(20 )8-5-9-18/h4,6-7,10-11,15 H,5,8-9H2,1-3H3,(H,19,21) /t15-/m0/s1; VVOUIVLXVGNARI-HNNXBMFYSA-N |
COC(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)CCCCl )C(C)C; CC(C)[C@@H](C(=O)OC)NC(=O)c1cccc (c1)C(=O)CCCCl; COC(=O)[CH](NC(=O)c1cccc (c1)C(=O)CCCCl)C(C)C; CC(C)C(C(=O)OC)NC( =O)c1cccc(c1)C(=O)CCCCl |
methyl (2S)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate |
| 19419 | B7Z | 1 | C19 H23 N7 O2 | InChI=1S/C19H23N7O2/c1-2- 16(27)25-9-7-24(8-10-25)6 -4-14-11-23-26(12-14)18-1 7-15(3-5-20-18)19(28)22-1 3-21-17/h3,5,11-13H,2,4,6 -10H2,1H3,(H,21,22,28); NWZZGCCTCMQFDY-UHFFFAOYSA-N |
CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C (=O)NC=N4; CCC(=O)N1CCN(CC1)CCc2cnn(c2)c 3nccc4C(=O)NC=Nc34 |
8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one |
| 19420 | B80 CHEMBL567165 ZINC000053119654 |
2 | C22 H23 F N4 O6 S2 | InChI=1S/C22H23FN4O6S2/c1 -3-16-11-18(28)20(22(29)2 7(16)12-13-4-6-14(23)7-5- 13)21-24-17-9-8-15(25-34( 2,30)31)10-19(17)35(32,33 )26-21/h4-10,16,25,28H,3, 11-12H2,1-2H3,(H,24,26)/t 16-/m0/s1; GOKCBBJQDMIWKP-INIZCTEOSA-N |
CC[CH]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4c cc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O; Fc1 ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)( =O)C)S(=O)(=O)N3)=C(O)CC4CC; CC[C@H]1CC( =C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C) (=O)=O)cc4[S](=O)(=O)N3)O; CC[C@H]1CC(=C (C(=O)N1Cc2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)( =O)N3)NS(=O)(=O)C)O; CCC1CC(=C(C(=O)N1Cc 2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(= O)(=O)C)O |
N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
| 19421 | B81 CHEMBL440283 DB01524 ZINC000003814414 |
15 | C19 H30 O2 | InChI=1S/C19H30O2/c1-18-9 -7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8 -16(14)18/h3,13-17,20-21H ,4-11H2,1-2H3/t13-,14-,15 -,16-,17-,18-,19-/m0/s1; QADHLRWLCPCEKT-LOVVWNRFSA-N |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C C=C4[C@@]3(CC[C@@H](C4)O)C; CC12CCC3C(C1 CCC2O)CC=C4C3(CCC(C4)O)C; OC4CCC1(C(=CCC 2C1CCC3(C2CCC3O)C)C4)C; C[C@]12CC[C@H]3[ C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC [C@@H]2O; C[C]12CC[CH]3[CH](CC=C4C[CH](O )CC[C]34C)[CH]1CC[CH]2O |
(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol; 5-Androstenediol |
| 19422 | B82 CHEMBL178657 DB07429 ZINC000000859479 |
4 | C18 H19 Br N2 O5 S | InChI=1S/C18H19BrN2O5S/c1 -3-21(4-2)27(25,26)16-11- 12(9-10-14(16)19)17(22)20 -15-8-6-5-7-13(15)18(23)2 4/h5-11H,3-4H2,1-2H3,(H,2 0,22)(H,23,24); VNOMZKMKBNFCMC-UHFFFAOYSA-N |
CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2cccc c2C(=O)O; CCN(CC)[S](=O)(=O)c1cc(ccc1Br) C(=O)Nc2ccccc2C(O)=O |
2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid; 2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid |
| 19423 | B83 ZINC000012341147 |
1 | C27 H28 N2 O4 | InChI=1S/C27H28N2O4/c1-18 -14-19(2)17-29(16-18)24-1 3-12-20(15-25(24)33-21-8- 4-3-5-9-21)26(30)28-23-11 -7-6-10-22(23)27(31)32/h3 -13,15,18-19H,14,16-17H2, 1-2H3,(H,28,30)(H,31,32)/ t18-,19+; YMZMFFRGSWCLPY-KDURUIRLSA-N |
C[CH]1C[CH](C)CN(C1)c2ccc(cc2Oc3ccccc3)C (=O)Nc4ccccc4C(O)=O; C[C@@H]1C[C@H](C)CN (C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O )=O; C[C@@H]1C[C@@H](CN(C1)c2ccc(cc2Oc3c cccc3)C(=O)Nc4ccccc4C(=O)O)C; CC1CC(CN(C 1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(=O) O)C |
2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid; 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid |
| 19424 | B84 CHEMBL575726 ZINC000014211126 |
1 | C26 H33 N5 O4 S2 | InChI=1S/C26H33N5O4S2/c1- 30-13-15-31(16-14-30)37(3 3,34)20-9-7-19(8-10-20)21 (17-18-5-3-4-6-18)24(32)2 9-26-27-22-11-12-23(35-2) 28-25(22)36-26/h7-12,18,2 1H,3-6,13-17H2,1-2H3,(H,2 7,29,32)/t21-/m1/s1; GMGMDWSPSKXMJH-OAQYLSRUSA-N |
CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(CC3CCCC3 )C(=O)Nc4nc5ccc(nc5s4)OC; COc1ccc2nc(NC( =O)[CH](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5 CCN(C)CC5)sc2n1; O=S(=O)(N1CCN(C)CC1)c2c cc(cc2)C(C(=O)Nc3nc4ccc(nc4s3)OC)CC5CCCC 5; CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)[C@@H]( CC3CCCC3)C(=O)Nc4nc5ccc(nc5s4)OC; COc1cc c2nc(NC(=O)[C@H](CC3CCCC3)c4ccc(cc4)[S]( =O)(=O)N5CCN(C)CC5)sc2n1 |
(2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide |
| 19425 | B85 CHEMBL299737 ZINC000002168364 |
6 | C7 H9 O3 P | InChI=1S/C7H9O3P/c8-11(9, 10)6-7-4-2-1-3-5-7/h1-5H, 6H2,(H2,8,9,10); OGBVRMYSNSKIEF-UHFFFAOYSA-N |
O[P](O)(=O)Cc1ccccc1; O=P(O)(O)Cc1ccccc1 ; c1ccc(cc1)CP(=O)(O)O |
benzylphosphonic acid |
| 19426 | B86 CHEMBL1076257 DB12957 ZINC000017311164 |
1 | C9 H12 F N3 O4 | InChI=1S/C9H12FN3O4/c10-4 -2-13(9(16)12-8(4)11)7-1- 5(15)6(3-14)17-7/h2,5-7,1 4-15H,1,3H2,(H2,11,12,16) /t5-,6+,7+/m0/s1; IDYKCXHJJGMAEV-RRKCRQDMSA-N |
NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](CO)O 2; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O) N)F)CO)O; NC1=NC(=O)N(C=C1F)[C@H]2C[C@H] (O)[C@@H](CO)O2; C1C(C(OC1N2C=C(C(=NC2=O )N)F)CO)O; FC=1C(=NC(=O)N(C=1)C2OC(C(O)C 2)CO)N |
2'-deoxy-5-fluorocytidine |
| 19427 | B87 CHEMBL1081559 ZINC000096315970 |
4 | C22 H25 N5 O S | InChI=1S/C22H25N5OS/c28-2 2(27-7-3-4-8-27)15-25-9-1 1-26(12-10-25)21-14-18(23 -16-24-21)20-13-17-5-1-2- 6-19(17)29-20/h1-2,5-6,13 -14,16H,3-4,7-12,15H2; NDLZMZLRTHDNSQ-UHFFFAOYSA-N |
O=C(N1CCCC1)CN5CCN(c4ncnc(c3sc2ccccc2c3) c4)CC5; O=C(CN1CCN(CC1)c2cc(ncn2)c3sc4cc ccc4c3)N5CCCC5; c1ccc2c(c1)cc(s2)c3cc(nc n3)N4CCN(CC4)CC(=O)N5CCCC5 |
4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine |
| 19428 | B88 ZINC000025109126 |
1 | C7 H14 N O6 P | InChI=1S/C7H14NO6P/c1-4(8 )15(13,14)3-5(7(11)12)2-6 (9)10/h4-5H,2-3,8H2,1H3,( H,9,10)(H,11,12)(H,13,14) /t4-,5-/m1/s1; LWODXTSWCZWQHR-RFZPGFLSSA-N |
C[C@H](N)[P@](=O)(C[C@@H](CC(=O)O)C(=O)O )O; C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O) =O; O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O; CC(N )P(=O)(CC(CC(=O)O)C(=O)O)O; C[C@H](N)[P] (O)(=O)C[C@@H](CC(O)=O)C(O)=O |
(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid |
| 19429 | B89 ZINC000013539408 |
5 | C17 H24 Cl N O4 | InChI=1S/C17H24ClNO4/c1-2 -14(19-23-7-3-6-18)17-15( 20)10-13(11-16(17)21)12-4 -8-22-9-5-12/h3,6,12-13,2 0H,2,4-5,7-11H2,1H3/b6-3+ ,19-14+/t13-/m0/s1; IOYNQIMAUDJVEI-FGWLPLFYSA-N |
Cl[C@H]=CCO\N=C(\C=2C(=O)CC(C1CCOCC1)CC= 2O)CC; CCC(=NOCC=CCl)C1=C(O)C[CH](CC1=O) C2CCOCC2; CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2 CCOCC2)O; CC/C(=N\OC/C=C/Cl)/C1=C(C[C@@H ](CC1=O)C2CCOCC2)O; CC\C(=N/OC/C=C/Cl)C1 =C(O)C[C@@H](CC1=O)C2CCOCC2 |
(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one; tepraloxydim |
| 19430 | B8B | 4 | C6 H7 B18 Co N2 O2 S | InChI=1S/C4H7B9N2O2S.C2B9 .Co/c14-18(16,17)15-2-1-4 -3-5-7-6(4)10(4)8(3,4)9(3 ,5)11(5,7)12(6,7,10)13(8, 9,10)11;1-2-4-5-3(1)7(1)6 (1,2)8(2,4)10(4,5)9(3,5,7 )11(6,7,8)10;/h15H,1-2H2, (H2,14,16,17);;/q2*-3;+6; XNSHSPCCSMHWNL-UHFFFAOYSA-N |
B1234B567B189B212B33%10B454B656B787B911C 232C4%105[Co]76121234B567B118B559B66%10B 272B667B%1055B911B565C318C4752CCNS(=O)(= O)N; N[S](=O)(=O)NCC[C]1234[C@]56[B]789[ B]15%10[B]7%11%12[B]8%13%14[B]69%15[B]%1 3%16%17[B]%11%14%18[B]2%10%12[B]3%16%18[ Co]4%15%17%19%20[B]%21%22%23[C@@]%24%25[ C@]%26%27[B]%24%28%29[B]%21%25%30[B]%28% 31%32[B]%26%29%33[B]%19%27%34[B]%31%33%3 5[B]%22%30%32[B]%20%23%34%35; N[S](=O)(= O)NCC[C]1234[C]56[B]789[B]15%10[B]7%11%1 2[B]8%13%14[B]69%15[B]%13%16%17[B]%11%14 %18[B]2%10%12[B]3%16%18[Co]4%15%17%19%20 [B]%21%22%23[C]%24%25[C]%26%27[B]%24%28% 29[B]%21%25%30[B]%28%31%32[B]%26%29%33[B ]%19%27%34[B]%31%33%35[B]%22%30%32[B]%20 %23%34%35 |
cobaltcarborane |
| 19431 | B8C | 1 | C21 H25 N4 O15 P | InChI=1S/C21H25N4O15P/c1- 7-3-9-10(4-8(7)2)25(5-11( 26)13(28)12(27)6-39-41(36 ,37)38)18-21(24-9,19(34)2 3-20(35)22-18)40-15(17(32 )33)14(29)16(30)31/h3-4,1 1-13,24,26-29H,5-6H2,1-2H 3,(H,30,31)(H,32,33)(H,23 ,34,35)(H2,36,37,38)/b15- 14+/t11-,12-,13-,21-/m0/s 1; CYUZEIATLQOYCB-IVDAFHBWSA-N |
Cc1cc2N[C@@]3(O\C(C(O)=O)=C(O)/C(O)=O)C( =O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@@H](O )CO[P](O)(O)=O)c2cc1C; Cc1cc2c(cc1C)N(C3 =NC(=O)NC(=O)C3(N2)OC(=C(C(=O)O)O)C(=O)O )CC(C(C(COP(=O)(O)O)O)O)O; Cc1cc2N[C]3(O C(C(O)=O)=C(O)C(O)=O)C(=O)NC(=O)N=C3N(C[ CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C ; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N 2)O/C(=C(\C(=O)O)/O)/C(=O)O)C[C@@H]([C@@ H]([C@H](COP(=O)(O)O)O)O)O |
(~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic acid |
| 19432 | B8D | 1 | C7 H14 O6 | InChI=1S/C7H14O6/c1-12-6- 3(2-8)13-7(11)5(10)4(6)9/ h3-11H,2H2,1H3/t3-,4-,5-, 6-,7+/m1/s1; UGQUOHHDWLIZQM-GKHCUFPYSA-N |
CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO; CO [C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1 CO; OC1C(OC)C(OC(O)C1O)CO; COC1C(OC(C(C1 O)O)O)CO; CO[C@@H]1[C@H](O[C@@H]([C@@H]( [C@H]1O)O)O)CO |
4-O-methyl-alpha-D-glucopyranose; 4-O-methyl-alpha-D-glucose; 4-O-methyl-D-glucose; 4-O-methyl-glucose |
| 19433 | B8E ZINC000000134784 |
2 | C13 H13 N O2 S | InChI=1S/C13H13NO2S/c1-9- 11(8-12(15)16-2)14-13(17- 9)10-6-4-3-5-7-10/h3-7H,8 H2,1-2H3; IGRGQWSVDTYHID-UHFFFAOYSA-N |
Cc1c(nc(s1)c2ccccc2)CC(=O)OC; COC(=O)Cc1 nc(sc1C)c2ccccc2 |
methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate |
| 19434 | B8F CHEMBL487887 ZINC000013558221 |
1 | C30 H46 O3 | InChI=1S/C30H46O3/c1-18-1 0-15-30(25(32)33)17-16-28 (6)20(24(30)19(18)2)8-9-2 2-27(5)13-12-23(31)26(3,4 )21(27)11-14-29(22,28)7/h 8,18-19,21-22,24H,9-17H2, 1-7H3,(H,32,33)/t18-,19+, 21+,22-,24+,27+,28-,29-,3 0+/m1/s1; MUCRYNWJQNHDJH-OADIDDRXSA-N |
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5( C)C)C)C)C2C1C)C)C(=O)O; C[C@@H]1CC[C@@]2 (CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C (C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C (O)=O; C1C(=O)C(C3C(C1)(C2CC=C4C(C2(C)CC 3)(CCC5(C4C(C(CC5)C)C)C(=O)O)C)C)(C)C; C [C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@] 3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@ H]2[C@H]1C)C)C(=O)O; C[CH]1CC[C]2(CC[C]3 (C)C(=CC[CH]4[C]5(C)CCC(=O)C(C)(C)[CH]5C C[C]34C)[CH]2[CH]1C)C(O)=O |
(5beta)-3-oxours-12-en-28-oic acid; Ursonic acid |
| 19435 | B8H ZINC000096095282 |
0 | C10 H15 N2 O9 P | InChI=1S/C10H15N2O9P/c1-1 2-2-4(9(15)11-10(12)16)8- 7(14)6(13)5(21-8)3-20-22( 17,18)19/h2,5-8,13-14H,3H 2,1H3,(H,11,15,16)(H2,17, 18,19)/t5-,6-,7-,8+/m1/s1; VORAOZTXNOXTGQ-XUTVFYLZSA-N |
CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H ](O)[C@H]2O)C(=O)NC1=O; CN1C=C(C(=O)NC1= O)C2C(C(C(O2)COP(=O)(O)O)O)O; CN1C=C([CH ]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O )NC1=O; CN1C=C(C(=O)NC1=O)[C@H]2[C@@H]([ C@@H]([C@H](O2)COP(=O)(O)O)O)O |
[(2~{R},3~{S},4~{R},5~{S})-5-[1-methyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| 19436 | B8I CHEMBL5184305 |
2 | C25 H32 N10 O3 | InChI=1S/C25H32N10O3/c1-3 2-16-18(15-27-32)29-24-30 -20-7-9-34(10-8-26)23(36) 21(20)22(31-24)28-17-3-5- 19(6-4-17)33-11-13-35(14- 12-33)25(37)38-2/h7,9,15- 17,19H,3-6,10-14H2,1-2H3, (H2,28,29,30,31)/t17-,19-; HGLZLKIEOLRRSD-UAPYVXQJSA-N |
COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(N c4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35; Cn1cc( cn1)Nc2nc3c(c(n2)NC4CCC(CC4)N5CCN(CC5)C( =O)OC)C(=O)N(C=C3)CC#N; COC(=O)N1CCN(CC1 )[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc 5C=CN(CC#N)C(=O)c35 |
methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate |
| 19437 | B8J | 2 | C33 H35 F3 N8 O2 | InChI=1S/C33H35F3N8O2/c1- 40-28-5-2-3-6-29(28)44(32 (40)46)24-11-16-41(17-12- 24)14-4-15-43-27-13-18-42 (31(45)26-19-37-21-38-26) 20-25(27)30(39-43)22-7-9- 23(10-8-22)33(34,35)36/h2 -3,5-10,19,21,24H,4,11-18 ,20H2,1H3,(H,37,38); MHNXUUQVKHVSPU-UHFFFAOYSA-N |
CN1c2ccccc2N(C1=O)C3CCN(CC3)CCCn4c5c(c(n 4)c6ccc(cc6)C(F)(F)F)CN(CC5)C(=O)c7cnc[n H]7; CN1C(=O)N(C2CCN(CCCn3nc(c4ccc(cc4)C (F)(F)F)c5CN(CCc35)C(=O)c6[nH]cnc6)CC2)c 7ccccc17; c21ccccc1N(C(=O)N2C3CCN(CC3)CC Cn4c6c(c(n4)c5ccc(cc5)C(F)(F)F)CN(CC6)C( c7ncnc7)=O)C |
1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one |
| 19438 | B8K | 0 | C12 H18 N5 O9 P | InChI=1S/C12H18N5O9P/c1-4 (18)16-3-17(9-6(16)10(21) 15-12(13)14-9)11-8(20)7(1 9)5(26-11)2-25-27(22,23)2 4/h5,7-8,11,19-20H,2-3H2, 1H3,(H2,22,23,24)(H3,13,1 4,15,21)/t5-,7-,8-,11-/m1 /s1; DXTUMKLYEDQWDN-IOSLPCCCSA-N |
CC(=O)N1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@ H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O; CC(= O)N1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP (=O)(O)O)O)O; CC(=O)N1CN([CH]2O[CH](CO[P ](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3 )N; CC(=O)N1CN([C@@H]2O[C@H](CO[P](O)(O) =O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N |
7-acetyl, guanosine-5'-monophosphate |
| 19439 | B8L DB02155 ZINC000034285255 |
1 | C32 H36 N2 O7 | InChI=1S/C32H36N2O7/c1-4- 19(2)24-16-22(11-13-27(24 )35)31(38)34-26-18-33-15- 5-6-29(26)41-32(39)21-9-7 -20(8-10-21)30(37)25-17-2 3(40-3)12-14-28(25)36/h7- 14,16-17,19,26,29,33,35-3 6H,4-6,15,18H2,1-3H3,(H,3 4,38)/t19-,26+,29+/m0/s1; XVLMXAUKCDSMMW-YXLARRHKSA-N |
CC[CH](C)c1cc(ccc1O)C(=O)N[CH]2CNCCC[CH] 2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O; CCC (C)c1cc(ccc1O)C(=O)NC2CNCCCC2OC(=O)c3ccc (cc3)C(=O)c4cc(ccc4O)OC; CC[C@H](C)c1cc( ccc1O)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3cc c(cc3)C(=O)c4cc(ccc4O)OC; O=C(c1cc(OC)cc c1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc (O)c(c3)C(C)CC; CC[C@H](C)c1cc(ccc1O)C(= O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(= O)c4cc(OC)ccc4O |
3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE; BALANOL ANALOG 8 |
| 19440 | B8M ZINC000058632247 |
1 | C16 H30 O | InChI=1S/C16H30O/c1-2-3-4 -5-6-7-8-9-10-11-12-13-14 -15-16-17/h6-9,17H,2-5,10 -16H2,1H3/b7-6-,9-8+; IUVFLMAKSXSTQK-NMMTYZSQSA-N |
CCCCC\C=C/C=C/CCCCCCCO; CCCCCC=CC=CCCCCC CCO; OCCCCCCC/C=C/C=C\CCCCC |
(8E,10Z)-HEXADECA-8,10-DIEN-1-OL |
| 19441 | B8N | 0 | C14 H22 N3 O11 P | InChI=1S/C14H22N3O11P/c1- 16-4-6(12(20)17(14(16)23) 3-2-7(15)13(21)22)11-10(1 9)9(18)8(28-11)5-27-29(24 ,25)26/h4,7-11,18-19H,2-3 ,5,15H2,1H3,(H,21,22)(H2, 24,25,26)/t7-,8-,9-,10-,1 1+/m1/s1; BVRIEBGMUPJSJF-ILAIQSSSSA-N |
CN1C=C(C(=O)N(C1=O)CC[C@H](C(=O)O)N)[C@H ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O ; CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O )[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O; CN1 C=C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2) COP(=O)(O)O)O)O; CN1C=C([C@@H]2O[C@H](CO [P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C @@H](N)C(O)=O)C1=O |
(2~{R})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid |
| 19442 | B8O CHEMBL4574669 |
2 | C21 H25 N5 O3 | InChI=1S/C21H25N5O3/c1-25 -11-14(13-3-4-17-18(10-13 )29-8-7-28-17)9-15(12-25) 23-21-24-16-5-6-22-19(16) 20(27)26(21)2/h3-6,10,14- 15,22H,7-9,11-12H2,1-2H3, (H,23,24)/t14-,15+/m0/s1; PUFPGLSWMMJNSE-LSDHHAIUSA-N |
CN1C[CH](C[CH](C1)c2ccc3OCCOc3c2)NC4=Nc5 cc[nH]c5C(=O)N4C; CN1C[C@@H](C[C@@H](C1) c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C; CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4cc c5c(c4)OCCO5; CN1C[C@H](C[C@H](C1)NC2=Nc 3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5; C1(C N(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c( cc4)OCCO5 |
2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
| 19443 | B8P CHEMBL4095967 |
1 | C17 H15 N3 O3 | InChI=1S/C17H15N3O3/c21-1 6(22)9-8-15-17(23-11-12-5 -3-4-10-18-12)20-14-7-2-1 -6-13(14)19-15/h1-7,10H,8 -9,11H2,(H,21,22); TXJSUZJFIYIMRT-UHFFFAOYSA-N |
c1ccc2c(c1)nc(c(n2)OCc3ccccn3)CCC(=O)O; c21ccccc1nc(CCC(=O)O)c(n2)OCc3ccccn3; OC (=O)CCc1nc2ccccc2nc1OCc3ccccn3 |
3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid |
| 19444 | B8Q | 0 | C10 H18 N3 O8 P | InChI=1S/C10H18N3O8P/c1-1 2-6(11)2-3-13(10(12)16)9- 8(15)7(14)5(21-9)4-20-22( 17,18)19/h2-3,5-9,14-15H, 4,11H2,1H3,(H2,17,18,19)/ t5-,6+,7-,8-,9-/m1/s1; HUUPYGHSEPUDJF-ANZWQOBJSA-N |
CN1C(C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O) O)N; CN1[CH](N)C=CN([CH]2O[CH](CO[P](O)( O)=O)[CH](O)[CH]2O)C1=O; CN1C(C=CN(C1=O) [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O )O)O)N; CN1[C@H](N)C=CN([C@@H]2O[C@H](CO [P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O |
3-methyl, cytidine-5'-monophosphate |
| 19445 | B8R | 0 | C13 H27 N3 O3 | InChI=1S/C13H27N3O3/c1-16 (2)12(17)10(14)8-6-4-3-5- 7-9-11(15)13(18)19/h10-11 H,3-9,14-15H2,1-2H3,(H,18 ,19)/t10-,11+/m1/s1; DSPAEOWBCAUTMS-MNOVXSKESA-N |
C(C(CCCCCCCC(N)C(=O)N(C)C)N)(=O)O; CN(C) C(=O)[C@@H](CCCCCCC[C@@H](C(=O)O)N)N; CN (C)C(=O)[CH](N)CCCCCCC[CH](N)C(O)=O; CN( C)C(=O)C(CCCCCCCC(C(=O)O)N)N; CN(C)C(=O) [C@H](N)CCCCCCC[C@H](N)C(O)=O |
(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid |
| 19446 | B8S CHEMBL1171503 ZINC000058655646 |
1 | C34 H33 Cl2 F N6 O3 | InChI=1S/C34H33Cl2FN6O3/c 1-40-30-10-6-25(35)20-31( 30)43(34(40)46)27-12-17-4 1(18-13-27)15-2-16-42-33( 45)28(11-14-39-42)23-5-9- 29(36)24(19-23)21-38-32(4 4)22-3-7-26(37)8-4-22/h3- 11,14,19-20,27H,2,12-13,1 5-18,21H2,1H3,(H,38,44); LWFRBSJHBRLMJP-UHFFFAOYSA-N |
CN1C(=O)N(C2CCN(CCCN3N=CC=C(C3=O)c4ccc(C l)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)cc c16; CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C (=O)C(=CC=N4)c5ccc(c(c5)CNC(=O)c6ccc(cc6 )F)Cl)Cl; CN5C(=O)N(C1CCN(CC1)CCCN2C(C(= CC=N2)c4ccc(Cl)c(CNC(=O)c3ccc(cc3)F)c4)= O)c6cc(Cl)ccc56 |
N-{[2-chloro-5-(2-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]methyl}-4-fluorobenzamide |
| 19447 | B8T ZINC000096095256 |
0 | C10 H16 N3 O8 P | InChI=1S/C10H16N3O8P/c1-1 1-6-2-3-13(10(16)12-6)9-8 (15)7(14)5(21-9)4-20-22(1 7,18)19/h2-3,5,7-9,14-15H ,4H2,1H3,(H,11,12,16)(H2, 17,18,19)/t5-,7-,8-,9-/m1 /s1; GTYSZZKMWYKWQR-ZOQUXTDFSA-N |
CNC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O) =O)[CH](O)[CH]2O; CNC1=NC(=O)N(C=C1)[C@H ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O ; CNC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O )O)O)O; CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H]( CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
4-methyl, cytidine-5'-monophosphate |
| 19448 | B8V | 2 | C35 H46 F3 N5 O2 S | InChI=1S/C35H46F3N5O2S/c1 -45-32-8-4-3-7-28(32)25-1 2-17-42(18-13-25)23-27(44 )24-43-31-11-14-39-22-29( 31)34(40-43)26-9-10-30(35 (36,37)38)33(21-26)46-20- 19-41-15-5-2-6-16-41/h3-4 ,7-10,21,25,27,39,44H,2,5 -6,11-20,22-24H2,1H3/t27- /m0/s1; VEQXQVUVDISNGH-MHZLTWQESA-N |
COc1ccccc1C2CCN(CC2)C[C@H](O)Cn3nc(c4CNC Cc34)c5ccc(c(SCCN6CCCCC6)c5)C(F)(F)F; CO c1ccccc1C2CCN(CC2)CC(Cn3c4c(c(n3)c5ccc(c (c5)SCCN6CCCCC6)C(F)(F)F)CNCC4)O; c1(ccc (C(F)(F)F)c(c1)SCCN2CCCCC2)c3nn(c4c3CNCC 4)CC(CN5CCC(CC5)c6ccccc6OC)O; COc1ccccc1 C2CCN(CC2)C[CH](O)Cn3nc(c4CNCCc34)c5ccc( c(SCCN6CCCCC6)c5)C(F)(F)F; COc1ccccc1C2C CN(CC2)C[C@@H](Cn3c4c(c(n3)c5ccc(c(c5)SC CN6CCCCC6)C(F)(F)F)CNCC4)O |
(2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol |
| 19449 | B8W CHEMBL1812049 ZINC000072107111 |
0 | C11 H16 N5 O8 P | InChI=1S/C11H16N5O8P/c1-2 2-9-5-8(14-11(12)15-9)16( 3-13-5)10-7(18)6(17)4(24- 10)2-23-25(19,20)21/h3-4, 6-7,10,17-18H,2H2,1H3,(H2 ,12,14,15)(H2,19,20,21)/t 4-,6-,7-,10-/m1/s1; LGIVPNCELBIIMS-KQYNXXCUSA-N |
COc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P]( O)(O)=O)[C@@H](O)[C@H]3O; COc1c2c(nc(n1) N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O; COc1 c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)O)O)O; COc1nc(N)nc2n(cn c12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH] 3O |
6-methyl, guanosine-5'-monophosphate |
| 19450 | B8X | 1 | C25 H27 N O3 S | InChI=1S/C25H27NO3S/c1-2- 5-19-7-8-20(18-9-11-21(12 -10-18)30(28,29)15-14-27) 16-22(19)23-17-24(23)25-6 -3-4-13-26-25/h3-4,6-13,1 6,23-24,27H,2,5,14-15,17H 2,1H3/t23-,24-/m1/s1; OOMBYXBTLUCTCM-DNQXCXABSA-N |
CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc( cc4)[S](=O)(=O)CCO; CCCc1ccc(cc1C2CC2c3c cccn3)c4ccc(cc4)S(=O)(=O)CCO; CCCc1ccc(c c1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)( =O)CCO; CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn 3)c4ccc(cc4)S(=O)(=O)CCO |
2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
| 19451 | B8Y CHEMBL1171505 ZINC000058660620 |
1 | C34 H33 Cl2 F N6 O3 | InChI=1S/C34H33Cl2FN6O3/c 1-40-29-10-6-25(35)20-30( 29)43(34(40)46)27-11-16-4 1(17-12-27)14-2-15-42-18- 13-38-31(33(42)45)23-5-9- 28(36)24(19-23)21-39-32(4 4)22-3-7-26(37)8-4-22/h3- 10,13,18-20,27H,2,11-12,1 4-17,21H2,1H3,(H,39,44); MNEPYBOQUOAGHK-UHFFFAOYSA-N |
C1C(CCN(C1)CCCN2C(C(=NC=C2)c4ccc(Cl)c(CN C(=O)c3ccc(cc3)F)c4)=O)N6C(=O)N(C)c5c6cc (cc5)Cl; CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CC CN4C=CN=C(C4=O)c5ccc(c(c5)CNC(=O)c6ccc(c c6)F)Cl)Cl; CN1C(=O)N(C2CCN(CCCN3C=CN=C( C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC 2)c6cc(Cl)ccc16 |
N-{[2-chloro-5-(4-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-3,4-dihydropyrazin-2-yl)phenyl]methyl}-4-fluorobenzamide |
| 19452 | B8Z CHEMBL3752694 ZINC000013011838 |
3 | C20 H16 F N3 O4 S2 | InChI=1S/C20H16FN3O4S2/c1 -26-15-7-13-17(8-16(15)27 -2)30-20(23-13)24-19(25)1 4-10-29-18(22-14)9-28-12- 5-3-11(21)4-6-12/h3-8,10H ,9H2,1-2H3,(H,23,24,25); PCKXVDUIUFNAJD-UHFFFAOYSA-N |
COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)n c2cc1OC; COc1cc2c(cc1OC)sc(n2)NC(=O)c3cs c(n3)COc4ccc(cc4)F |
~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide |
| 19453 | B90 CHEMBL510893 |
2 | C23 H22 N7 O P | InChI=1S/C23H22N7OP/c1-15 -4-9-20-19(12-27-29-20)18 (15)10-11-30-14-26-21-22( 24-13-25-23(21)30)28-16-5 -7-17(8-6-16)32(2,3)31/h4 -14H,1-3H3,(H,27,29)(H,24 ,25,28)/b11-10+; UNPSONVHRMUXFE-ZHACJKMWSA-N |
Cc1ccc2c(c1C=Cn3cnc4c3ncnc4Nc5ccc(cc5)P( =O)(C)C)cn[nH]2; Cc1ccc2c(c1/C=C/n3cnc4c 3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2; Cc1c cc2[nH]ncc2c1\C=C\n3cnc4c(Nc5ccc(cc5)[P] (C)(C)=O)ncnc34; O=P(c1ccc(cc1)Nc5ncnc2c 5ncn2\C=C\c3c(ccc4c3cnn4)C)(C)C; Cc1ccc2 [nH]ncc2c1C=Cn3cnc4c(Nc5ccc(cc5)[P](C)(C )=O)ncnc34 |
N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine |
| 19454 | B91 CHEMBL539433 ZINC000042919869 |
2 | C29 H25 F3 N8 O | InChI=1S/C29H25F3N8O/c1-1 7-3-4-20(9-19(17)7-8-39-1 6-36-25-26(37-22-5-6-22)3 3-14-34-27(25)39)28(41)38 -23-10-21(29(30,31)32)11- 24(12-23)40-13-18(2)35-15 -40/h3-4,7-16,22H,5-6H2,1 -2H3,(H,38,41)(H,33,34,37 )/b8-7+; XQBYDVRVYRYLCH-BQYQJAHWSA-N |
Cc1ccc(cc1C=Cn2cnc3c2ncnc3NC4CC4)C(=O)Nc 5cc(cc(c5)n6cc(nc6)C)C(F)(F)F; Cc1ccc(cc 1/C=C/n2cnc3c2ncnc3NC4CC4)C(=O)Nc5cc(cc( c5)n6cc(nc6)C)C(F)(F)F; FC(F)(F)c2cc(cc( n1cc(nc1)C)c2)NC(=O)c3cc(c(cc3)C)\C=C\n4 c5ncnc(c5nc4)NC6CC6; Cc1cn(cn1)c2cc(NC(= O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc45)c 3)cc(c2)C(F)(F)F; Cc1cn(cn1)c2cc(NC(=O)c 3ccc(C)c(C=Cn4cnc5c(NC6CC6)ncnc45)c3)cc( c2)C(F)(F)F |
3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
| 19455 | B92 ZINC000058632249 |
2 | C29 H35 N5 O9 | InChI=1S/C29H35N5O9/c1-17 (35)21(15-26(39)40)31-27( 41)23-14-19-9-5-6-10-22(1 9)33-28(42)32(29(43)34(23 )33)16-20(11-12-25(37)38) 30-24(36)13-18-7-3-2-4-8- 18/h2-4,7-8,14,20-23H,5-6 ,9-13,15-16H2,1H3,(H,30,3 6)(H,31,41)(H,37,38)(H,39 ,40)/t20-,21-,22-,23-/m0/ s1; BGEXQSKGWCDSIQ-MLCQCVOFSA-N |
CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C2CCC C[C@@H]2N3N1C(=O)N(C[C@H](CCC(O)=O)NC(=O )Cc4ccccc4)C3=O; CC(=O)[C@H](CC(=O)O)NC( =O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C3=O )C[C@H](CCC(=O)O)NC(=O)Cc4ccccc4; CC(=O) [CH](CC(O)=O)NC(=O)[CH]1C=C2CCCC[CH]2N3N 1C(=O)N(C[CH](CCC(O)=O)NC(=O)Cc4ccccc4)C 3=O; CC(=O)C(CC(=O)O)NC(=O)C1C=C2CCCCC2N 3N1C(=O)N(C3=O)CC(CCC(=O)O)NC(=O)Cc4cccc c4 |
(3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid |
| 19456 | B93 ZINC000058632252 |
2 | C29 H35 N7 O7 | InChI=1S/C29H35N7O7/c1-17 (37)22(14-25(38)39)33-27( 41)24-12-19(11-18-5-3-2-4 -6-18)15-35-28(42)34(29(4 3)36(24)35)10-9-30-26(40) 20-7-8-21-23(13-20)32-16- 31-21/h7-8,12-13,16,18,22 ,24H,2-6,9-11,14-15H2,1H3 ,(H,30,40)(H,31,32)(H,33, 41)(H,38,39)/t22-,24-/m0/ s1; CSBIJWXSABAIKK-UPVQGACJSA-N |
CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C(CC2 CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc 5c4)C3=O; CC(=O)[C@H](CC(=O)O)NC(=O)[C@@ H]1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc4c( c3)nc[nH]4)CC5CCCCC5; CC(=O)C(CC(=O)O)NC (=O)C1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc 4c(c3)nc[nH]4)CC5CCCCC5; CC(=O)[CH](CC(O )=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N (CCNC(=O)c4ccc5[nH]cnc5c4)C3=O |
(3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid |
| 19457 | B94 ZINC000058661103 |
4 | C26 H30 Cl N5 O9 | InChI=1S/C26H30ClN5O9/c1- 15(33)19(14-23(37)38)29-2 4(39)20-9-8-18(10-11-28-2 1(34)13-16-4-6-17(27)7-5- 16)31-25(40)30(26(41)32(2 0)31)12-2-3-22(35)36/h4-9 ,18-20H,2-3,10-14H2,1H3,( H,28,34)(H,29,39)(H,35,36 )(H,37,38)/t18-,19-,20-/m 0/s1; FCUBCMCZKNHBIS-UFYCRDLUSA-N |
CC(=O)C(CC(=O)O)NC(=O)C1C=CC(N2N1C(=O)N( C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc(cc3)Cl; CC (=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C[C@H]( N2N1C(=O)N(C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc (cc3)Cl; CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H ]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C( =O)N(CCCC(O)=O)C3=O; CC(=O)[CH](CC(O)=O) NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2 )N3N1C(=O)N(CCCC(O)=O)C3=O |
(3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid |
| 19458 | B95 CHEMBL1173694 ZINC000000943080 |
1 | C17 H16 Br N3 O2 | InChI=1S/C17H16BrN3O2/c18 -12-5-1-4-8-15(12)23-11-1 7(22)19-10-9-16-20-13-6-2 -3-7-14(13)21-16/h1-8H,9- 11H2,(H,19,22)(H,20,21); XWFRNTHGPRGCNS-UHFFFAOYSA-N |
c1ccc2c(c1)[nH]c(n2)CCNC(=O)COc3ccccc3Br ; Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2 |
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide |
| 19459 | B96 CHEMBL103667 DB03044 ZINC000024044436 |
13 | C31 H37 N5 O3 | InChI=1S/C31H37N5O3/c1-22 -9-11-23(12-10-22)36-29(2 1-28(34-36)31(2,3)4)33-30 (37)32-26-13-14-27(25-8-6 -5-7-24(25)26)39-20-17-35 -15-18-38-19-16-35/h5-14, 21H,15-20H2,1-4H3,(H2,32, 33,37); MVCOAUNKQVWQHZ-UHFFFAOYSA-N |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3c cc(c4c3cccc4)OCCN5CCOCC5; O=C(Nc2cc(nn2c 1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4 CCOCC4)cc5; Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3 ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C |
1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA |
| 19460 | B97 CHEMBL1231206 DB07430 ZINC000039258365 |
8 | C21 H18 N4 O S | InChI=1S/C21H18N4OS/c1-11 -3-4-13(10-22-11)15-6-5-1 4-16(25-15)7-8-17-18(14)1 9-20(27-17)21(26)24-12(2) 9-23-19/h3-8,10,12,23H,9H 2,1-2H3,(H,24,26)/t12-/m1 /s1; CMWRPDHVGMHLSZ-GFCCVEGCSA-N |
C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc 5)C(=O)N1; O=C3NC(CNc2c4c1ccc(nc1ccc4sc2 3)c5ccc(nc5)C)C; Cc1ccc(cn1)c2ccc3c(n2)c cc4c3c5c(s4)C(=O)N[C@@H](CN5)C; C[C@@H]1 CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O )N1; Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4) C(=O)NC(CN5)C |
(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one |
| 19461 | B98 CHEMBL555205 DB07431 ZINC000039258537 |
2 | C13 H15 N3 O2 S | InChI=1S/C13H15N3O2S/c1-1 8-8-2-3-10-9(4-8)11-12(19 -10)13(17)16-7(5-14)6-15- 11/h2-4,7,15H,5-6,14H2,1H 3,(H,16,17)/t7-/m1/s1; TXYKBKYDFZQOCB-SSDOTTSWSA-N |
COc1ccc2c(c1)c3c(s2)C(=O)N[C@@H](CN3)CN; O=C2NC(CNc1c3cc(OC)ccc3sc12)CN; COc1ccc 2c(c1)c3c(s2)C(=O)NC(CN3)CN; COc1ccc2sc3 C(=O)N[CH](CN)CNc3c2c1; COc1ccc2sc3C(=O) N[C@H](CN)CNc3c2c1 |
(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one |
| 19462 | B99 CHEMBL593490 ZINC000045339871 |
1 | C28 H25 N5 O2 | InChI=1S/C28H25N5O2/c1-17 -24-11-18(6-7-27(24)33-32 -17)25-12-22(14-31-28(25) 19-8-9-34-15-19)35-16-21( 29)10-20-13-30-26-5-3-2-4 -23(20)26/h2-9,11-15,21,3 0H,10,16,29H2,1H3,(H,32,3 3)/t21-/m0/s1; XONRTPBYDAFIRW-NRFANRHFSA-N |
Cc1[nH]nc2ccc(cc12)c3cc(OC[C@@H](N)Cc4c[ nH]c5ccccc45)cnc3c6cocc6; Cc1c2cc(ccc2n[ nH]1)c3cc(cnc3c4ccoc4)OC[C@H](Cc5c[nH]c6 c5cccc6)N; Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c 4ccoc4)OCC(Cc5c[nH]c6c5cccc6)N; Cc1[nH]n c2ccc(cc12)c3cc(OC[CH](N)Cc4c[nH]c5ccccc 45)cnc3c6cocc6 |
(2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine |
| 19463 | B9A | 0 | C46 H58 N8 O2 S2 | InChI=1S/C46H58N8O2S2/c55 -41-19-20-42(56)50-28-30- 58-32-34-12-8-16-38-44(34 )54-40-18-4-2-14-36(40)46 (38)52-26-10-24-48-22-6-5 -21-47-23-9-25-51-45-35-1 3-1-3-17-39(35)53-43-33(1 1-7-15-37(43)45)31-57-29- 27-49-41/h1-4,7-8,11-18,4 1,47-49,51-52,55H,5-6,9-1 0,19-32H2,(H,50,56); AZXQEXOKCCCKTN-UHFFFAOYSA-N |
c1ccc2c(c1)c3c4cccc(c4n2)CSCCNC(CCC(=O)N CCSCc5cccc6c5nc7ccccc7c6NCCCNCCCCNCCCN3) O; OC1CCC(=O)NCCSCc2cccc3c(NCCCNCCCCNCCC Nc4c5ccccc5nc6c(CSCCN1)cccc46)c7ccccc7nc 23; O=C4NCCSCc7c6nc1c(cccc1)c(NCCCNCCCCN CCCNc3c5c(nc2c(cccc23)CSCCNC(O)CC4)cccc5 )c6ccc7; c1ccc2c(c1)c3c4cccc(c4n2)CSCCN[ C@H](CCC(=O)NCCSCc5cccc6c5nc7ccccc7c6NCC CNCCCCNCCCN3)O |
MACROCYCLIC-BIS-9-AMINO-ACRIDINE |
| 19464 | B9B | 0 | C13 H20 N5 O8 P | InChI=1S/C13H20N5O8P/c1-2 -3-24-11-7-10(16-13(14)17 -11)18(5-15-7)12-9(20)8(1 9)6(26-12)4-25-27(21,22)2 3/h5-6,8-9,12,19-20H,2-4H 2,1H3,(H2,14,16,17)(H2,21 ,22,23)/t6-,8-,9-,12-/m1/ s1; BEBGGMIXLKQJTH-WOUKDFQISA-N |
CCCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O )(O)=O)[CH](O)[CH]3O; CCCOc1c2c(nc(n1)N) n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(= O)(O)O)O)O; CCCOc1nc(N)nc2n(cnc12)[C@@H] 3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; CCCOc1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)COP(= O)(O)O)O)O |
6-propyl, guanosine-5'-monophosphate |
| 19465 | B9C CHEMBL4457858 |
1 | C24 H27 N7 O2 S | InChI=1S/C24H27N7O2S/c1-3 4(32,33)30-21-5-3-2-4-17( 21)15-26-19-7-8-22-20(14- 19)24(29-28-22)18-6-9-23( 27-16-18)31-12-10-25-11-1 3-31/h2-9,14,16,25-26,30H ,10-13,15H2,1H3,(H,28,29); ZTJQDVXGJTWIGK-UHFFFAOYSA-N |
C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4cc c(nc4)N5CCNCC5)c3c2; CS(=O)(=O)Nc1ccccc1 CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5 ; C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc 5ccccc5NS(C)(=O)=O |
N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide |
| 19466 | B9D ZINC000098208694 |
8 | C6 H11 F O6 | InChI=1S/C6H11FO6/c7-6(1- 8)4(11)2(9)3(10)5(12)13-6 /h2-5,8-12H,1H2/t2-,3-,4+ ,5-,6+/m1/s1; YQZCKDSOGGIGPL-DVKNGEFBSA-N |
OC[C]1(F)O[CH](O)[CH](O)[CH](O)[CH]1O; C (C1(C(C(C(C(O1)O)O)O)O)F)O; FC1(OC(O)C(O )C(O)C1O)CO; C([C@]1([C@H]([C@@H]([C@H]( [C@@H](O1)O)O)O)O)F)O; OC[C@]1(F)O[C@@H] (O)[C@H](O)[C@@H](O)[C@@H]1O |
5-fluoro-alpha-L-idopyranose; (2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 5-fluoro-alpha-L-idose; 5-fluoro-L-idose; 5-fluoro-idose |
| 19467 | B9F | 5 | C20 H26 Fe N2 O2 S | InChI=1S/C15H21N2O2S.C5H5 .Fe/c18-12(10-5-1-2-6-10) 7-3-4-8-13-14-11(9-20-13) 16-15(19)17-14;1-2-4-5-3- 1;/h1-2,5-6,11-14,18H,3-4 ,7-9H2,(H2,16,17,19);1-5H ;/t11-,12-,13-,14-;;/m0.. /s1; ZYEYPNBFMRLUKC-MIZLAOAMSA-N |
C1[C@H]2[C@@H]([C@@H](S1)CCCC[C@@H](C34C 5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O )N2; [Fe].O[C@@H](CCCC[C@@H]1SC[C@@H]2NC (=O)N[C@H]12)C3CCCC3.C4CCCC4; [Fe].O[CH] (CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C3CCCC3.C 4CCCC4; C1C2C(C(S1)CCCCC(C34C5[Fe]367891 3(C5C6C74)C4C8C9C1C34)O)NC(=O)N2 |
[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron |
| 19468 | B9H | 0 | C13 H24 N3 O8 P | InChI=1S/C13H24N3O8P/c1-3 -5-15-9(14)4-6-16(13(15)1 8)12-11(22-2)10(17)8(24-1 2)7-23-25(19,20)21/h4,6,8 -12,17H,3,5,7,14H2,1-2H3, (H2,19,20,21)/t8-,9-,10-, 11-,12-/m1/s1; GQHNKIBEOWBMPQ-LZQZFOIKSA-N |
CCCN1C(C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@ H](O2)COP(=O)(O)O)O)OC)N; CCCN1C(C=CN(C1 =O)C2C(C(C(O2)COP(=O)(O)O)O)OC)N; CCCN1[ C@@H](N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O )[C@@H](O)[C@H]2OC)C1=O; CCCN1[CH](N)C=C N([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O C)C1=O |
2'-methyl, 3-propyl, cytidine-5'-monophosphate |
| 19469 | B9I ZINC000118306139 |
2 | C26 H20 O11 | InChI=1S/C26H20O11/c27-11 -5-7-15-17(9-11)35-18-10- 12(34-25-21(30)19(28)20(2 9)22(36-25)23(31)32)6-8-1 6(18)26(15)14-4-2-1-3-13( 14)24(33)37-26/h1-10,19-2 2,25,27-30H,(H,31,32)/t19 -,20-,21+,22-,25+,26+/m0/ s1; RSSKCAKCONQQRX-MDPQNUMESA-N |
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O) C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C@@]35OC(=O )c6ccccc56)c2; c1ccc2c(c1)C(=O)OC23c4ccc (cc4Oc5c3ccc(c5)OC6C(C(C(C(O6)C(=O)O)O)O )O)O; c1ccc2c(c1)C(=O)O[C@@]23c4ccc(cc4O c5c3ccc(c5)O[C@H]6[C@@H]([C@H]([C@@H]([C @H](O6)C(=O)O)O)O)O)O; O[CH]1[CH](O)[CH] (O[CH]([CH]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)cc c4[C]35OC(=O)c6ccccc56)c2 |
(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid |
| 19470 | B9K CHEMBL5194871 |
1 | C20 H23 N5 O S | InChI=1S/C20H23N5OS/c1-14 -19(24-20(22-14)27-2)15-7 -8-21-18(13-15)23-16-3-5- 17(6-4-16)25-9-11-26-12-1 0-25/h3-8,13H,9-12H2,1-2H 3,(H,21,23)(H,22,24); IATSSYNKRCFJAY-UHFFFAOYSA-N |
Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4 CCOCC4; CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(c c3)N4CCOCC4)c2 |
4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine |
| 19471 | B9L | 4 | C21 H25 N3 O2 | InChI=1S/C21H25N3O2/c1-22 -20(11-15-7-3-2-4-8-15)21 (26)24-17(14-25)12-16-13- 23-19-10-6-5-9-18(16)19/h 2-10,13,17,20,22-23,25H,1 1-12,14H2,1H3,(H,24,26)/t 17-,20-/m0/s1; KYNKFSNOGATNQP-PXNSSMCTSA-N |
CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH] c3c2cccc3)CO; N(C(C(=O)NC(Cc2c1c(cccc1)n c2)CO)Cc3ccccc3)C; CN[CH](Cc1ccccc1)C(=O )N[CH](CO)Cc2c[nH]c3ccccc23; CNC(Cc1cccc c1)C(=O)NC(Cc2c[nH]c3c2cccc3)CO; CN[C@@H ](Cc1ccccc1)C(=O)N[C@H](CO)Cc2c[nH]c3ccc cc23 |
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide |
| 19472 | B9M ZINC000058649629 |
1 | C16 H28 O | InChI=1S/C16H28O/c1-2-3-4 -5-6-7-8-9-10-11-12-13-14 -15-16-17/h6-7,17H,2-3,8- 16H2,1H3/b7-6+; CVGZIQCJXLSQQU-VOTSOKGWSA-N |
CCCC#CC=CCCCCCCCCCO; CCCC#C\C=C\CCCCCCCC CO; C(#C\C=C\CCCCCCCCCO)CCC |
(10E)-hexadec-10-en-12-yn-1-ol |
| 19473 | B9N | 1 | C24 H22 O7 S | InChI=1S/C24H22O7S/c1-31- 18-10-6-16(7-11-18)17-8-1 2-19(13-9-17)32(29,30)22- 5-3-2-4-20(22)21(24(27)28 )14-15-23(25)26/h2-13,21H ,14-15H2,1H3,(H,25,26)(H, 27,28)/t21-/m0/s1; QMSIXYWYTRVTIW-NRFANRHFSA-N |
COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3C (CCC(=O)O)C(=O)O; COc1ccc(cc1)c2ccc(cc2) [S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O; COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3 [C@H](CCC(=O)O)C(=O)O; COc1ccc(cc1)c2ccc (cc2)[S](=O)(=O)c3ccccc3[C@H](CCC(O)=O)C (O)=O |
(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid |
| 19474 | B9O | 2 | C17 H24 N2 O2 S | InChI=1S/C17H24N2O2S/c1-1 1(2)16(18-3)17(21)19-13(9 -20)8-12-10-22-15-7-5-4-6 -14(12)15/h4-7,10-11,13,1 6,18,20H,8-9H2,1-3H3,(H,1 9,21)/t13-,16-/m0/s1; JVLQZVOPXODEAB-BBRMVZONSA-N |
CC(C)C(C(=O)NC(Cc1csc2c1cccc2)CO)NC; CN[ CH](C(C)C)C(=O)N[CH](CO)Cc1csc2ccccc12; CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1csc2ccc cc12; N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C) C)C; CC(C)[C@@H](C(=O)N[C@@H](Cc1csc2c1c ccc2)CO)NC |
N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide |
| 19475 | B9P ZINC000198280725 |
4 | C26 H24 N2 O2 S | InChI=1S/C26H24N2O2S/c29- 21(6-1-2-7-22-25-20(14-31 -22)27-26(30)28-25)18-12- 10-17-9-8-15-4-3-5-16-11- 13-19(18)24(17)23(15)16/h 3-5,8-13,20,22,25H,1-2,6- 7,14H2,(H2,27,28,30)/t20- ,22-,25-/m0/s1; AKVNOAJJWXUFFK-XTJBDQBJSA-N |
O=C1N[CH]2CS[CH](CCCCC(=O)c3ccc4ccc5cccc 6ccc3c4c56)[CH]2N1; O=C(CCCCC1C2C(CS1)NC (N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5; c1c c2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCCC5C6C( CS5)NC(=O)N6; O=C1N[C@H]2CS[C@@H](CCCCC( =O)c3ccc4ccc5cccc6ccc3c4c56)[C@H]2N1; c1 cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCC[C@H] 5[C@@H]6[C@H](CS5)NC(=O)N6 |
1-biotinylpyrene |
| 19476 | B9Q CHEMBL3937635 |
1 | C26 H25 F N4 O3 | InChI=1S/C26H25FN4O3/c1-1 6(30-26(32)17-3-4-17)25(1 8-5-12-24(33-2)28-14-18)3 4-22-10-11-23-19(13-22)15 -29-31(23)21-8-6-20(27)7- 9-21/h5-17,25H,3-4H2,1-2H 3,(H,30,32)/t16-,25-/m0/s 1; YDRQCGICZKAGCQ-LMKMVOKYSA-N |
C[C@@H]([C@@H](c1ccc(nc1)OC)Oc2ccc3c(c2) cnn3c4ccc(cc4)F)NC(=O)C5CC5; COc1ccc(cn1 )[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H ](C)NC(=O)C5CC5; COc1ccc(cn1)[CH](Oc2ccc 3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C5CC5 ; CC(C(c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4cc c(cc4)F)NC(=O)C5CC5 |
~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide |
| 19477 | B9R ZINC000014827217 |
1 | C17 H25 N3 O2 | InChI=1S/C17H25N3O2/c1-11 (2)16(18-3)17(22)20-13(10 -21)8-12-9-19-15-7-5-4-6- 14(12)15/h4-7,9,11,13,16, 18-19,21H,8,10H2,1-3H3,(H ,20,22)/t13-,16-/m0/s1; OQYFURUBPANIIX-BBRMVZONSA-N |
CN[CH](C(C)C)C(=O)N[CH](CO)Cc1c[nH]c2ccc cc12; CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1c [nH]c2ccccc12; CC(C)[C@@H](C(=O)N[C@@H]( Cc1c[nH]c2c1cccc2)CO)NC; CC(C)C(C(=O)NC( Cc1c[nH]c2c1cccc2)CO)NC; N(C)C(C(NC(Cc2c 1c(cccc1)nc2)CO)=O)C(C)C |
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide |
| 19478 | B9S | 2 | C32 H41 F4 N5 O3 S | InChI=1S/C32H41F4N5O3S/c1 -31(2)11-14-39(15-12-31)1 9-26(42)20-41-29-10-13-40 (45(3,43)44)21-27(29)30(3 8-41)23-6-9-28(32(34,35)3 6)24(16-23)18-37-17-22-4- 7-25(33)8-5-22/h4-9,16,26 ,37,42H,10-15,17-21H2,1-3 H3/t26-/m0/s1; QCRLHLMORQICFX-SANMLTNESA-N |
c1cc(ccc1F)CNCc5cc(c2nn(c3c2CN(CC3)S(C)( =O)=O)CC(CN4CCC(C)(CC4)C)O)ccc5C(F)(F)F; CC1(CCN(CC1)CC(Cn2c3c(c(n2)c4ccc(c(c4)C NCc5ccc(cc5)F)C(F)(F)F)CN(CC3)S(=O)(=O)C )O)C; CC1(C)CCN(CC1)C[C@H](O)Cn2nc(c3ccc (c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25 )[S](C)(=O)=O; CC1(CCN(CC1)C[C@@H](Cn2c3 c(c(n2)c4ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F) F)CN(CC3)S(=O)(=O)C)O)C; CC1(C)CCN(CC1)C [CH](O)Cn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C (F)(F)F)c5CN(CCc25)[S](C)(=O)=O |
(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol |
| 19479 | B9T CHEMBL4213734 |
1 | C20 H19 Br F2 N4 O2 | InChI=1S/C20H19BrF2N4O2/c 1-11(27-19(28)20(2,22)23) 17(14-9-25-18(26-10-14)13 -4-5-13)29-16-6-3-12(8-24 )7-15(16)21/h3,6-7,9-11,1 3,17H,4-5H2,1-2H3,(H,27,2 8)/t11-,17-/m0/s1; LQEPRVHNDMBUPF-GTNSWQLSSA-N |
C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C #N)c2cnc(nc2)C3CC3; C[C@H](NC(=O)C(C)(F) F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3 ; CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N) NC(=O)C(C)(F)F; C[C@@H]([C@@H](c1cnc(nc1 )C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F |
~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide |
| 19480 | B9U | 1 | C16 H22 N2 O3 | InChI=1S/C16H22N2O3/c1-10 (2)15(20)16(21)18-12(9-19 )7-11-8-17-14-6-4-3-5-13( 11)14/h3-6,8,10,12,15,17, 19-20H,7,9H2,1-2H3,(H,18, 21)/t12-,15-/m0/s1; DXJFYGFPQOYURY-WFASDCNBSA-N |
CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1ccc c2)CO)O; CC(C)[CH](O)C(=O)N[CH](CO)Cc1c[ nH]c2ccccc12; CC(C)C(C(=O)NC(Cc1c[nH]c2c 1cccc2)CO)O; c1cccc2c1c(cn2)CC(NC(C(O)C( C)C)=O)CO; CC(C)[C@H](O)C(=O)N[C@H](CO)C c1c[nH]c2ccccc12 |
(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide |
| 19481 | B9W CHEMBL4207852 DB21458 |
1 | C27 H28 F2 N4 O3 | InChI=1S/C27H28F2N4O3/c1- 17(2)24(31-26(35)27(3,28) 29)25(18-8-6-5-7-9-18)36- 21-11-12-22-19(14-21)15-3 0-33(22)20-10-13-23(34)32 (4)16-20/h5-17,24-25H,1-4 H3,(H,31,35)/t24-,25+/m0/ s1; ZQFNDBISEYQVRR-LOSJGSFVSA-N |
CC(C)C(C(c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN( C(=O)C=C4)C)NC(=O)C(C)(F)F; CC(C)[C@H](N C(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)C3=C N(C)C(=O)C=C3)c4ccccc4; CC(C)[C@@H]([C@@ H](c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C =C4)C)NC(=O)C(C)(F)F; CC(C)[CH](NC(=O)C( C)(F)F)[CH](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O )C=C3)c4ccccc4 |
2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide |
| 19482 | B9X | 1 | C17 H26 N5 O9 P | InChI=1S/C17H26N5O9P/c1-2 -27-5-6-28-4-3-14(23)31-1 1-7-13(30-12(11)8-29-32(2 4,25)26)22-10-21-15-16(18 )19-9-20-17(15)22/h9-13H, 2-8H2,1H3,(H2,18,19,20)(H 2,24,25,26)/t11-,12+,13+/ m0/s1; YOZZSXDAZQISJN-YNEHKIRRSA-N |
CCOCCOCCC(=O)OC1CC(OC1COP(=O)(O)O)n2cnc3 c2ncnc3N; CCOCCOCCC(=O)O[C@H]1C[C@@H](O[ C@@H]1COP(=O)(O)O)n2cnc3c2ncnc3N; CCOCCO CCC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n 2cnc3c(N)ncnc23; CCOCCOCCC(=O)O[C@H]1C[C @@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncn c23 |
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate |
| 19483 | B9Y CHEMBL1089616 ZINC000049793507 |
2 | C30 H41 F4 N5 O3 S | InChI=1S/C30H41F4N5O3S/c3 1-22-6-11-36(12-7-22)14-1 5-43-27-16-21(4-5-25(27)3 0(32,33)34)29-24-19-38(28 (42)20-40)13-8-26(24)39(3 5-29)18-23(41)17-37-9-2-1 -3-10-37/h4-5,16,22-23,40 -41H,1-3,6-15,17-20H2/t23 -/m0/s1; QFMAXTIVGRIBEI-QHCPKHFHSA-N |
OCC(=O)N1CCc2n(C[C@@H](O)CN3CCCCC3)nc(c4 ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1; c 1cc(c(cc1c2c3c(n(n2)C[C@H](CN4CCCCC4)O)C CN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F; c 1cc(c(cc1c2c3c(n(n2)CC(CN4CCCCC4)O)CCN(C 3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F; OCC(= O)N1CCc2n(C[CH](O)CN3CCCCC3)nc(c4ccc(c(S CCN5CCC(F)CC5)c4)C(F)(F)F)c2C1; C(CN1CCC (CC1)F)Sc5cc(c2nn(c3c2CN(CC3)C(CO)=O)CC( O)CN4CCCCC4)ccc5C(F)(F)F |
1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one |
| 19484 | B9Z | 5 | C24 H22 O5 S | InChI=1S/C24H22O5S/c1-29- 18-10-6-16(7-11-18)17-8-1 2-19(13-9-17)30-22-5-3-2- 4-20(22)21(24(27)28)14-15 -23(25)26/h2-13,21H,14-15 H2,1H3,(H,25,26)(H,27,28) /t21-/m0/s1; KSEPBMMZVPGILK-NRFANRHFSA-N |
COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O )C(O)=O)cc2; COc1ccc(cc1)c2ccc(cc2)Sc3cc ccc3C(CCC(=O)O)C(=O)O; COc1ccc(cc1)c2ccc (cc2)Sc3ccccc3[C@H](CCC(=O)O)C(=O)O; COc 1ccc(cc1)c2ccc(Sc3ccccc3[C@H](CCC(O)=O)C (O)=O)cc2 |
(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid |
| 19485 | BA | 14 | Ba | InChI=1S/Ba/q+2; XDFCIPNJCBUZJN-UHFFFAOYSA-N |
[Ba++]; [Ba+2] | BARIUM ION |
| 19486 | BA0 | 1 | C27 H31 N5 O3 | InChI=1S/C27H31N5O3/c1-2- 23(33)31-16-13-18(14-17-3 1)22-12-15-29-27-24(26(28 )34)25(30-32(22)27)19-8-1 0-21(11-9-19)35-20-6-4-3- 5-7-20/h3-11,18,22,29H,2, 12-17H2,1H3,(H2,28,34)/t2 2-/m0/s1; WVLVCHIIZKJCHR-QFIPXVFZSA-N |
C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23) c4ccc(cc4)Oc5ccccc5; CCC(=O)N1CCC(CC1)[C @@H]2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccc cc5; CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O )N)c4ccc(cc4)Oc5ccccc5; CCC(=O)N1CCC(CC1 )[C@@H]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3 C(N)=O; CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc( c4ccc(Oc5ccccc5)cc4)c3C(N)=O |
(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide; Zanubrutinib |
| 19487 | BA1 CHEMBL60254 ZINC000003871640 |
3 | C28 H26 N2 O10 | InChI=1S/C28H26N2O10/c31- 16-8-6-14(7-9-16)26(36)30 -18-13-29-10-2-5-22(18)40 -28(39)15-11-20(33)24(21( 34)12-15)25(35)23-17(27(3 7)38)3-1-4-19(23)32/h1,3- 4,6-9,11-12,18,22,29,31-3 4H,2,5,10,13H2,(H,30,36)( H,37,38)/t18-,22-/m1/s1; XYUFCXJZFZPEJD-XMSQKQJNSA-N |
OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O )O[CH]3CCCNC[CH]3NC(=O)c4ccc(O)cc4; OC(= O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C @@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4; c1cc( c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)O[C@@H]3C CCNC[C@H]3NC(=O)c4ccc(cc4)O)O)C(=O)O; O= C(O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O C4CCCNCC4NC(=O)c3ccc(O)cc3; c1cc(c(c(c1) O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O) c4ccc(cc4)O)O)C(=O)O |
BALANOL |
| 19488 | BA2 ZINC000058632279 |
2 | C26 H42 N10 O5 S | InChI=1S/C26H42N10O5S/c1- 2-28-11-15-20(38)21(39)24 (41-15)36-23-19(22(27)31- 13-32-23)34-25(36)30-10-6 -5-9-29-17(37)8-4-3-7-16- 18-14(12-42-16)33-26(40)3 5-18/h13-16,18,20-21,24,2 8,38-39H,2-12H2,1H3,(H,29 ,37)(H,30,34)(H2,27,31,32 )(H2,33,35,40)/t14-,15+,1 6-,18-,20+,21+,24+/m0/s1; GZOCMSGHLSHCGU-DGWADGOTSA-N |
CCNC[CH]1O[CH]([CH](O)[CH]1O)n2c(NCCCCNC (=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)nc5c(N )ncnc25; O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCN c3nc5c(ncnc5n3C4OC(CNCC)C(O)C4O)N; CCNC[ C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC (=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n c5c(N)ncnc25; CCNCC1C(C(C(O1)n2c3c(c(ncn 3)N)nc2NCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5 )O)O; CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n 2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCC[C@H]4[C @@H]5[C@H](CS4)NC(=O)N5)O)O |
5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)BUTYL]AMINO}ADENOSINE |
| 19489 | BA3 CHEMBL407938 DB01690 ZINC000008220358 |
6 | C20 H27 N10 O16 P3 | InChI=1S/C20H27N10O16P3/c 21-15-9-17(25-3-23-15)29( 5-27-9)19-13(33)11(31)7(4 3-19)1-41-47(35,36)45-49( 39,40)46-48(37,38)42-2-8- 12(32)14(34)20(44-8)30-6- 28-10-16(22)24-4-26-18(10 )30/h3-8,11-14,19-20,31-3 4H,1-2H2,(H,35,36)(H,37,3 8)(H,39,40)(H2,21,23,25)( H2,22,24,26)/t7-,8-,11-,1 2-,13-,14-,19-,20-/m1/s1; QCICUPZZLIQAPA-XPWFQUROSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5nc nc6N)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[ CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 )[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3 [C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP( =O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([ C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N; Nc1nc nc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[ P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([ C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H]( O)[C@H]3O |
BIS(ADENOSINE)-5'-TRIPHOSPHATE |
| 19490 | BA4 CHEMBL255476 DB07432 |
0 | C17 H23 N3 O7 | InChI=1S/C17H23N3O7/c1-2- 6-12(22)19-13-15(24)14(23 )11(9-21)26-16(13)20-27-1 7(25)18-10-7-4-3-5-8-10/h 3-5,7-8,11,13-15,21,23-24 H,2,6,9H2,1H3,(H,18,25)(H ,19,22)/b20-16-/t11-,13-, 14-,15-/m1/s1; ITVRELFVFCOUMV-ZVZWZHPPSA-N |
CCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1= NOC(=O)Nc2ccccc2; CCCC(=O)N[C@@H]1[C@@H] (O)[C@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc2ccc cc2; CCCC(=O)NC1C(C(C(OC1=NOC(=O)Nc2cccc c2)CO)O)O; O=C(O\N=C1/OC(CO)C(O)C(O)C1NC (=O)CCC)Nc2ccccc2; CCCC(=O)N[C@@H]\1[C@H ]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO )O)O |
[[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate; N-butyryl-PUGNAc |
| 19491 | BA5 | 1 | C10 H9 N3 O4 | InChI=1S/C10H9N3O4/c1-17- 10(15)6-7(11)5-3-2-4-12-8 (5)13(16)9(6)14/h2-4,16H, 11H2,1H3; DNQZHISFLXUWFF-UHFFFAOYSA-N |
COC(=O)C1=C(c2cccnc2N(C1=O)O)N; COC(=O)C 1=C(N)c2cccnc2N(O)C1=O |
methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate; XZ462 |
| 19492 | BA6 ZINC000002386045 |
1 | C7 H16 O3 | InChI=1S/C7H16O3/c8-5-3-1 -2-4-7(10)6-9/h7-10H,1-6H 2/t7-/m0/s1; CTRCJSPDRXFNNN-ZETCQYMHSA-N |
C(CCC(CO)O)CCO; C(CC[C@@H](CO)O)CCO; OCC CCC[CH](O)CO; OCCCCCC(O)CO; OCCCCC[C@H]( O)CO |
(2S)-heptane-1,2,7-triol |
| 19493 | BA7 | 1 | C22 H27 N5 O15 P2 | InChI=1S/C22H27N5O15P2/c2 3-18-13-19(25-8-24-18)27( 9-26-13)20-16(30)14(28)11 (39-20)6-37-43(33,34)42-4 4(35,36)38-7-12-15(29)17( 22(32)40-12)41-21(31)10-4 -2-1-3-5-10/h1-5,8-9,11-1 2,14-17,20,22,28-30,32H,6 -7H2,(H,33,34)(H,35,36)(H 2,23,24,25)/t11-,12-,14-, 15-,16-,17-,20-,22-/m1/s1; MMZWJWZBUSRQKT-CJXJKIKOSA-N |
c1ccc(cc1)C(=O)O[C@@H]2[C@@H]([C@H](O[C@ H]2O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([ C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O; Nc1 ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P] (O)(=O)OC[CH]4O[CH](O)[CH](OC(=O)c5ccccc 5)[CH]4O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12) [C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[ C@H]4O[C@@H](O)[C@H](OC(=O)c5ccccc5)[C@@ H]4O)[C@@H](O)[C@H]3O; c1ccc(cc1)C(=O)OC 2C(C(OC2O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O 3)n4cnc5c4ncnc5N)O)O)O |
[(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate |
| 19494 | BA8 CHEMBL3982842 |
1 | C22 H18 Cl N3 O2 | InChI=1S/C22H18ClN3O2/c23 -18-6-1-2-7-20(18)26-19(1 0-12-25-26)17-13-15(21(27 )14-22(17)28)8-9-16-5-3-4 -11-24-16/h1-7,10-14,27-2 8H,8-9H2; XKWFQNKDUUWEFR-UHFFFAOYSA-N |
Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4C l; c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc 4ccccn4)Cl |
4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol |
| 19495 | BA9 | 1 | C3 H8 O2 | InChI=1S/C3H8O2/c1-3(2,4) 5/h4-5H,1-2H3; CIBMHJPPKCXONB-UHFFFAOYSA-N |
OC(C)(O)C; CC(C)(O)O | propane-2,2-diol |
| 19496 | BAA DB03757 |
1 | C11 H21 N3 O4 | InChI=1S/C11H21N3O4/c1-6( 8(12)15)13-9(16)7(2)14-10 (17)18-11(3,4)5/h6-7H,1-5 H3,(H2,12,15)(H,13,16)(H, 14,17)/t6-,7-/m0/s1; OAXZAMSRJZWMEV-BQBZGAKWSA-N |
C[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(N)= O; O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N)C)C; CC(C(=O)N)NC(=O)C(C)NC(=O)OC(C)(C)C; C[C @@H](C(=O)N)NC(=O)[C@H](C)NC(=O)OC(C)(C) C; C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C) C(N)=O |
(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE |
| 19497 | BAB DB01705 |
13 | C17 H19 N8 | InChI=1S/C17H16N8/c18-16( 19)8-1-3-10-12(5-8)24-14( 22-10)7-15-23-11-4-2-9(17 (20)21)6-13(11)25-15/h1-6 H,7H2,(H3,18,19)(H3,20,21 )(H,22,24)(H,23,25)/p+3; QZKOOEFIMWKZPK-UHFFFAOYSA-Q |
c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[n H]c4cc(ccc4n3)C(=[NH2+])N; n2c1ccc(cc1nc 2Cc4[nH+]c3ccc(C(=[NH2+])\N)cc3n4)\C(=[N H2+])N; NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc( ccc4[nH+]3)C(N)=[NH2+])[nH]c2c1 |
BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE |
| 19498 | BAC | 0 | C8 H8 I N O | InChI=1S/C8H8INO/c9-8-3-1 -7(2-4-8)5-10-6-11/h1-4,6 H,5H2,(H,10,11); FZYBUJWPYZVGKV-UHFFFAOYSA-N |
Ic1ccc(cc1)CNC=O; Ic1ccc(CNC=O)cc1; c1cc (ccc1CNC=O)I |
N-(4-IODO-BENZYL)-FORMAMIDE |
| 19499 | BAE CHEMBL4515313 ZINC000000396168 |
2 | C6 H13 N O | InChI=1S/C6H13NO/c1-6(2,3 )5(8)7-4/h1-4H3,(H,7,8); QMKKJBRRKIKWFK-UHFFFAOYSA-N |
CC(C)(C)C(=O)NC; O=C(NC)C(C)(C)C; CNC(=O )C(C)(C)C |
N-methyltrimethylacetamide; N,2,2-trimethylpropanamide |
| 19500 | BAF DB07433 ZINC000003870446 |
1 | C11 H21 N3 O4 | InChI=1S/C11H21N3O4/c1-7( 9(16)14-8(2)12-6-15)13-10 (17)18-11(3,4)5/h6-8H,1-5 H3,(H,12,15)(H,13,17)(H,1 4,16)/t7-,8-/m0/s1; MNUWNIQGBRBQRE-YUMQZZPRSA-N |
CC(C(=O)NC(C)NC=O)NC(=O)OC(C)(C)C; C[C@@ H](NC=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C; O =C(OC(C)(C)C)NC(C(=O)NC(NC=O)C)C; C[C@@H ](C(=O)N[C@@H](C)NC=O)NC(=O)OC(C)(C)C; C [CH](NC=O)NC(=O)[CH](C)NC(=O)OC(C)(C)C |
(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE |
| 19501 | BAG | 1 | C13 H19 N5 O2 | InChI=1S/C13H19N5O2/c14-1 1(19)10(7-4-8-17-13(15)16 )18-12(20)9-5-2-1-3-6-9/h 1-3,5-6,19H,4,7-8,14H2,(H ,18,20)(H4,15,16,17); YRINIXCRGISJPA-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)NC(=C(N)O)CCCNC(=N)N; N\C (O)=C(CCCNC(N)=N)/NC(=O)c1ccccc1; NC(O)= C(CCCNC(N)=N)NC(=O)c1ccccc1; O=C(N/C(=C( /O)N)CCCNC(=[N@H])N)c1ccccc1 |
N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYVINYL]BENZAMIDE; BENZOYL-L-ARGININE AMIDE |
| 19502 | BAH DB04301 |
3 | C17 H18 N8 O2 | InChI=1S/C17H16N8O2/c18-1 3(19)7-1-3-9-11(5-7)24-15 (22-9)17(26,27)16-23-10-4 -2-8(14(20)21)6-12(10)25- 16/h1-6,26-27H,(H3,18,19) (H3,20,21)(H,22,24)(H,23, 25)/p+2; ZLAHDRAQCSQPOC-UHFFFAOYSA-P |
c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(c3[nH]c 4cc(ccc4n3)C(=[NH2+])N)(O)O; NC(=[NH2+]) c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4 n3)C(N)=[NH2+]; n1c4ccc(C(=[NH2+])\N)cc4 nc1C(O)(O)c3nc2ccc(cc2n3)\C(=[NH2+])N |
BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE |
| 19503 | BAI CHEMBL46148 DB01767 ZINC000002047318 |
4 | C16 H14 N6 | InChI=1S/C16H14N6/c17-16( 18)9-5-6-12-13(7-9)22-15( 21-12)8-14-19-10-3-1-2-4- 11(10)20-14/h1-7H,8H2,(H3 ,17,18)(H,19,20)(H,21,22); KKJYVDXDZURHMA-UHFFFAOYSA-N |
[N@H]=C(c4ccc1c(nc(n1)Cc2nc3ccccc3n2)c4) N; NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)n c2c1; c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(c c4n3)C(=N)N |
(5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE; HEMI-BABIM |
| 19504 | BAJ | 2 | C34 H45 F4 N5 O2 S | InChI=1S/C34H45F4N5O2S/c1 -33(2,3)27-12-17-41(18-13 -27)15-5-16-43-31-14-19-4 2(46(4,44)45)23-29(31)32( 40-43)25-8-11-30(34(36,37 )38)26(20-25)22-39-21-24- 6-9-28(35)10-7-24/h6-11,2 0,27,39H,5,12-19,21-23H2, 1-4H3; CJOOHSAYHGMMHB-UHFFFAOYSA-N |
CC(C)(C)C1CCN(CCCn2nc(c3ccc(c(CNCc4ccc(F )cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O )CC1; CC(C)(C)C1CCN(CC1)CCCn2c3c(c(n2)c4 ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)F)CN(CC3) S(=O)(=O)C; C(c4cc(c1nn(c2CCN(Cc12)S(C)( =O)=O)CCCN3CCC(CC3)C(C)(C)C)ccc4C(F)(F)F )NCc5ccc(cc5)F |
1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine |
| 19505 | BAK DB03213 |
5 | C17 H16 N8 O | InChI=1S/C17H14N8O/c18-14 (19)7-1-3-9-11(5-7)24-16( 22-9)13(26)17-23-10-4-2-8 (15(20)21)6-12(10)25-17/h 1-6H,(H3,18,19)(H3,20,21) (H,22,24)(H,23,25)/p+2; VVVXDHROXQUONB-UHFFFAOYSA-P |
O=C(c2nc1ccc(cc1n2)\C(=[NH2+])N)c3nc4ccc (C(=[NH2+])\N)cc4n3; c1cc2c(cc1C(=[NH2+] )N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[N H2+])N; NC(=[NH2+])c1ccc2nc([nH]c2c1)C(= O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+] |
BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE |
| 19506 | BAL CHEMBL297569 DB03107 ZINC000004658555 |
22 | C3 H7 N O2 | InChI=1S/C3H7NO2/c4-2-1-3 (5)6/h1-2,4H2,(H,5,6); UCMIRNVEIXFBKS-UHFFFAOYSA-N |
NCCC(O)=O; C(CN)C(=O)O; O=C(O)CCN | BETA-ALANINE |
| 19507 | BAM DB03127 |
0 | C7 H9 N2 | InChI=1S/C7H8N2/c8-7(9)6- 4-2-1-3-5-6/h1-5H,(H3,8,9 )/p+1; PXXJHWLDUBFPOL-UHFFFAOYSA-O |
c1ccc(cc1)C(=[NH2+])N; NC(=[NH2+])c1cccc c1; [NH2+]=C(/N)c1ccccc1 |
BENZAMIDINE |
| 19508 | BAN DB07434 ZINC000029342430 |
1 | C21 H23 N5 O7 | InChI=1S/C21H23N5O7/c1-13 (23-20(29)17(21(30)25-31) 11-14-5-3-2-4-6-14)19(28) 22-12-18(27)24-15-7-9-16( 10-8-15)26(32)33/h2-10,13 ,17,31H,11-12H2,1H3,(H,22 ,28)(H,23,29)(H,24,27)(H, 25,30)/t13-,17-/m0/s1; TZWQPWGUQCSKDW-GUYCJALGSA-N |
C[C@@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[ O-])NC(=O)C(Cc2ccccc2)C(=O)NO; C[CH](NC( =O)[CH](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc 2ccc(cc2)[N+]([O-])=O; C[C@H](NC(=O)[C@H ](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(c c2)[N+]([O-])=O; O=C(Nc1ccc(cc1)[N+]([O- ])=O)CNC(=O)C(NC(=O)C(C(=O)NO)Cc2ccccc2) C; CC(C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O- ])NC(=O)C(Cc2ccccc2)C(=O)NO |
HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE |
| 19509 | BAO DB01876 ZINC000003871628 |
2 | C17 H14 N8 O | InChI=1S/C17H14N8O/c18-14 (19)7-1-3-9-11(5-7)24-16( 22-9)13(26)17-23-10-4-2-8 (15(20)21)6-12(10)25-17/h 1-6H,(H3,18,19)(H3,20,21) (H,22,24)(H,23,25); VVVXDHROXQUONB-UHFFFAOYSA-N |
O=C(c2nc1ccc(cc1n2)C(=[N@H])N)c3nc4ccc(C (=[N@H])N)cc4n3; NC(=N)c1ccc2nc([nH]c2c1 )C(=O)c3[nH]c4cc(ccc4n3)C(N)=N; c1cc2c(c c1C(=N)N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3 )C(=N)N |
BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE |
| 19510 | BAP DB07435 |
3 | C20 H16 O3 | InChI=1S/C20H16O3/c21-16- 9-14-13-7-6-11-3-1-2-10-4 -5-12(18(13)17(10)11)8-15 (14)19(22)20(16)23/h1-8,1 6,19-23H,9H2/t16-,19-,20- /m1/s1; GFANZDFKCCJYRF-NSISKUIASA-N |
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H ]([C@@H]4O)O)O; O[C@@H]1Cc2c(cc3ccc4cccc 5ccc2c3c45)[C@@H](O)[C@@H]1O; c1cc2ccc3c c4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O; O[CH]1C c2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O; OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O |
1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE |
| 19511 | BAQ CHEMBL276849 DB19152 ZINC000014684428 |
14 | C4 H7 N O | InChI=1S/C4H7NO/c6-4-2-1- 3-5-4/h1-3H2,(H,5,6); HNJBEVLQSNELDL-UHFFFAOYSA-N |
O=C1CCCN1; O=C1NCCC1; C1CC(=O)NC1 | pyrrolidin-2-one |
| 19512 | BAR CHEMBL197577 DB08648 |
0 | C10 H12 O6 | InChI=1/C10H12O6/c11-5-1- 2-10(9(14)15)3-6(5)16-7(4 -10)8(12)13/h1-2,5-7,11H, 3-4H2,(H,12,13)(H,14,15)/ t5-,6-,7+,10+/m1/s1/f/h12 ,14H; KRZHNRULRHECRF-PUPABIEADP |
O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2; O[C@@ H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C( O)=O; C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O; C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O )O)C(=O)O)O; O[CH]1C=C[C]2(C[CH]1O[CH](C 2)C(O)=O)C(O)=O |
8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID |
| 19513 | BAS DB07436 |
0 | C10 H13 N O | InChI=1S/C10H13NO/c1-2-10 (11-8-12)9-6-4-3-5-7-9/h3 -8,10H,2H2,1H3,(H,11,12)/ t10-/m1/s1; UERJGKDKJBSKQN-SNVBAGLBSA-N |
CC[CH](NC=O)c1ccccc1; CCC(c1ccccc1)NC=O; CC[C@@H](NC=O)c1ccccc1; O=CNC(c1ccccc1) CC; CC[C@H](c1ccccc1)NC=O |
N-(1-PHENYL-PROPYL)-FORMAMIDE |
| 19514 | BAT CHEMBL279786 DB03880 ZINC000003789788 |
17 | C23 H31 N3 O4 S2 | InChI=1S/C23H31N3O4S2/c1- 15(2)12-17(18(22(28)26-30 )14-32-20-10-7-11-31-20)2 1(27)25-19(23(29)24-3)13- 16-8-5-4-6-9-16/h4-11,15, 17-19,30H,12-14H2,1-3H3,( H,24,29)(H,25,27)(H,26,28 )/t17-,18+,19+/m1/s1; XFILPEOLDIKJHX-QYZOEREBSA-N |
CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2c cccc2)C(=O)NC; CC(C)C[C@H]([C@H](CSc1ccc s1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N C; CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC (C)C)[C@H](CSc2sccc2)C(=O)NO; O=C(NC)C(N C(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccc cc2; CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC (C)C)[CH](CSc2sccc2)C(=O)NO |
4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE; BATIMASTAT; BB94 |
| 19515 | BAU CHEMBL17432 DB07437 |
32 | C14 H16 N2 O4 | InChI=1S/C14H16N2O4/c17-6 -7-20-10-16-9-12(13(18)15 -14(16)19)8-11-4-2-1-3-5- 11/h1-5,9,17H,6-8,10H2,(H ,15,18,19); SPJAGILXQBHHSZ-UHFFFAOYSA-N |
O=C1C(=CN(C(=O)N1)COCCO)Cc2ccccc2; c1ccc (cc1)CC2=CN(C(=O)NC2=O)COCCO; OCCOCN1C=C (Cc2ccccc2)C(=O)NC1=O |
1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE |
| 19516 | BAV CHEMBL564010 ZINC000039187969 |
6 | C29 H49 N3 O3 | InChI=1S/C29H49N3O3/c1-21 (2)25-15-12-14-24(18-25)1 9-30-20-27(33)26-17-22(3) 13-10-8-6-7-9-11-16-28(34 )32(5)23(4)29(35)31-26/h1 2,14-15,18,21-23,26-27,30 ,33H,6-11,13,16-17,19-20H 2,1-5H3,(H,31,35)/t22-,23 +,26+,27-/m1/s1; LHBBUGLYVFZUTH-GXVHRJHYSA-N |
CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cc cc(c2)C(C)C)O)C)C; C[C@@H]1CCCCCCCCC(=O) N([C@H](C(=O)N[C@@H](C1)[C@@H](CNCc2cccc (c2)C(C)C)O)C)C; CC(C)c1cccc(CNC[C@@H](O )[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H] (C)C(=O)N2)c1; CC(C)c1cccc(CNC[CH](O)[CH ]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N 2)c1; O=C2NC(C(O)CNCc1cccc(c1)C(C)C)CC(C )CCCCCCCCC(=O)N(C)C2C |
(3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione; (3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,5-dione |
| 19517 | BAW CHEMBL3970310 |
1 | C18 H17 F N2 O2 | InChI=1S/C18H17FN2O2/c1-3 -11-8-13(16(23)9-15(11)22 )18-17(10(2)20-21-18)12-6 -4-5-7-14(12)19/h4-9,22-2 3H,3H2,1-2H3,(H,20,21); LSNAMSAWSQUHGB-UHFFFAOYSA-N |
CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F; CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccccc3F |
4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol |
| 19518 | BAX CHEMBL1336 DB00398 ZINC000001493878 |
10 | C21 H16 Cl F3 N4 O3 | InChI=1S/C21H16ClF3N4O3/c 1-26-19(30)18-11-15(8-9-2 7-18)32-14-5-2-12(3-6-14) 28-20(31)29-13-4-7-17(22) 16(10-13)21(23,24)25/h2-1 1H,1H3,(H,26,30)(H2,28,29 ,31); MLDQJTXFUGDVEO-UHFFFAOYSA-N |
O=C(c3nccc(Oc2ccc(NC(=O)Nc1ccc(Cl)c(c1)C (F)(F)F)cc2)c3)NC; CNC(=O)c1cc(ccn1)Oc2c cc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl; CN C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C( F)(F)F)cc2)ccn1 |
4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE; Sorafenib |
| 19519 | BAY CHEMBL568883 |
4 | C64 H82 N4 O10 S2 | InChI=1S/C64H82N4O10S2/c1 -41(2)55(67-59(71)49(39-7 9(75,76)63(5,6)7)37-47-31 -21-29-45-27-17-19-33-51( 45)47)61(73)65-53(35-43-2 3-13-11-14-24-43)57(69)58 (70)54(36-44-25-15-12-16- 26-44)66-62(74)56(42(3)4) 68-60(72)50(40-80(77,78)6 4(8,9)10)38-48-32-22-30-4 6-28-18-20-34-52(46)48/h1 1-34,41-42,49-50,53-58,69 -70H,35-40H2,1-10H3,(H,65 ,73)(H,66,74)(H,67,71)(H, 68,72)/t49-,50-,53+,54+,5 5+,56+,57-,58-/m1/s1; SLMNRLLEZHMSPU-GUGFCMTPSA-N |
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H] ([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C) C)NC(=O)[C@H](Cc3cccc4c3cccc4)CS(=O)(=O) C(C)(C)C)O)O)NC(=O)[C@H](Cc5cccc6c5cccc6 )CS(=O)(=O)C(C)(C)C; CC(C)C(C(=O)NC(Cc1c cccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(= O)C(Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O )O)NC(=O)C(Cc5cccc6c5cccc6)CS(=O)(=O)C(C )(C)C; CC(C)[C@H](NC(=O)[C@H](Cc1cccc2cc ccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@@H]( Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4cccc c4)NC(=O)[C@@H](NC(=O)[C@H](Cc5cccc6cccc c56)C[S](=O)(=O)C(C)(C)C)C(C)C; O=S(=O)( C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)C( O)C(O)C(NC(=O)C(NC(=O)C(CS(=O)(=O)C(C)(C )C)Cc3c2ccccc2ccc3)C(C)C)Cc4ccccc4)C(C)C )Cc6c5ccccc5ccc6; CC(C)[CH](NC(=O)[CH](C c1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O )N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4c cccc4)NC(=O)[CH](NC(=O)[CH](Cc5cccc6cccc c56)C[S](=O)(=O)C(C)(C)C)C(C)C |
|
| 19520 | BAZ | 1 | C17 H16 N8 Zn | InChI=1S/C17H16N8.Zn/c18- 16(19)8-1-3-10-12(5-8)24- 14(22-10)7-15-23-11-4-2-9 (17(20)21)6-13(11)25-15;/ h1-6H,7H2,(H3,18,19)(H3,2 0,21)(H,22,24)(H,23,25);/ q;+2; YKSMKIJLUWPKOX-UHFFFAOYSA-N |
[H]/N=C(\c1ccc2c(c1)NC3=[N]2[Zn+2][N]4=C (C3)Nc5c4ccc(c5)C(=N)N)/N; [Zn++].NC(=N) c1ccc2nc(Cc3[nH]c4cc(ccc4n3)C(N)=N)[nH]c 2c1; c1cc2c(cc1C(=N)N)NC3=[N]2[Zn+2][N]4 =C(C3)Nc5c4ccc(c5)C(=N)N |
BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC |
| 19521 | BB0 ZINC000022047164 |
4 | C14 H15 N O | InChI=1S/C14H15NO/c1-10(1 6)11-4-5-13-9-14(15(2)3)7 -6-12(13)8-11/h4-9H,1-3H3; FUVQYVZTQJOEQT-UHFFFAOYSA-N |
CC(=O)c1ccc2cc(ccc2c1)N(C)C; CN(C)c1ccc2 cc(ccc2c1)C(C)=O |
1-[6-(dimethylamino)naphthalen-2-yl]ethanone |
| 19522 | BB1 CHEMBL431210 DB04368 |
3 | C16 H31 N3 O4 | InChI=1S/C16H31N3O4/c1-7- 8-9-12(10-19(23)11-20)14( 21)17-13(16(2,3)4)15(22)1 8(5)6/h11-13,23H,7-10H2,1 -6H3,(H,17,21)/t12-,13-/m 1/s1; AVDLWYHBABSSHC-CHWSQXEVSA-N |
CCCC[CH](CN(O)C=O)C(=O)N[CH](C(=O)N(C)C) C(C)(C)C; CCCC[C@H](CN(O)C=O)C(=O)N[C@H] (C(=O)N(C)C)C(C)(C)C; CCCC[C@H](CN(C=O)O )C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C; O=C(N( C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C; CC CCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C |
2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE; BB-3497 |
| 19523 | BB2 CHEMBL308333 DB04310 ZINC000003979014 |
91 | C19 H35 N3 O5 | InChI=1S/C19H35N3O5/c1-4- 5-6-8-14(11-16(24)21-27)1 8(25)20-17(13(2)3)19(26)2 2-10-7-9-15(22)12-23/h13- 15,17,23,27H,4-12H2,1-3H3 ,(H,20,25)(H,21,24)/t14-, 15+,17+/m1/s1; XJLATMLVMSFZBN-VYDXJSESSA-N |
CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O )N1CCC[CH]1CO; CCCCCC(CC(=O)NO)C(=O)NC(C (C)C)C(=O)N1CCCC1CO; O=C(N1C(CO)CCC1)C(N C(=O)C(CC(=O)NO)CCCCC)C(C)C; CCCCC[C@H]( CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C @H]1CO |
ACTINONIN; 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE |
| 19524 | BB3 DB04142 ZINC000014881085 |
1 | C19 H17 Br2 N O5 S | InChI=1S/C19H17Br2NO5S/c1 -4-15-17(18(23)10-7-13(20 )19(24)14(21)8-10)12-6-5- 11(9-16(12)27-15)28(25,26 )22(2)3/h5-9,24H,4H2,1-3H 3; FEYGJZKVMASWJB-UHFFFAOYSA-N |
CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3 cc(c(c(c3)Br)O)Br; CCc1oc2cc(ccc2c1C(=O) c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C; Br c1cc(cc(Br)c1O)C(=O)c2c3ccc(cc3oc2CC)S(= O)(=O)N(C)C |
3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE |
| 19525 | BB4 | 3 | C10 H9 Br N2 O2 | InChI=1S/C10H9BrN2O2/c11- 7-1-2-9-8(4-7)6(5-12-9)3- 10(14)13-15/h1-2,4-5,12,1 5H,3H2,(H,13,14); ZDQORGWUODGWFT-UHFFFAOYSA-N |
ONC(=O)Cc1c[nH]c2ccc(Br)cc12; c1cc2c(cc1 Br)c(c[nH]2)CC(=O)NO; Brc1cc2c(cc1)ncc2C C(=O)NO |
2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide |
| 19526 | BB6 ZINC000103533667 |
0 | C4 H7 N O2 S | InChI=1S/C4H7NO2S/c1-2(8) 3(5)4(6)7/h8H,5H2,1H3,(H, 6,7)/b3-2-; UDVAMSWYAZEHGC-IHWYPQMZSA-N |
CC(/S)=C(/N)C(O)=O; O=C(O)/C(N)=C(/S)C; C/C(=C(\C(=O)O)/N)/S; CC(S)=C(N)C(O)=O; CC(=C(C(=O)O)N)S |
(2Z)-2-amino-3-sulfanylbut-2-enoic acid |
| 19527 | BB7 ZINC000103533676 |
0 | C5 H9 N O3 S | InChI=1S/C5H9NO3S/c1-9-2- 3(10)4(6)5(7)8/h10H,2,6H2 ,1H3,(H,7,8)/b4-3-; JPINPMIDZIQLCC-ARJAWSKDSA-N |
COCC(S)=C(N)C(O)=O; O=C(O)/C(N)=C(/S)COC ; COCC(/S)=C(/N)C(O)=O; COCC(=C(C(=O)O)N )S; COC/C(=C(\C(=O)O)/N)/S |
(2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid |
| 19528 | BB8 ZINC000000034161 |
0 | C9 H11 N O3 | InChI=1S/C9H11NO3/c10-7(9 (12)13)8(11)6-4-2-1-3-5-6 /h1-5,7-8,11H,10H2,(H,12, 13)/t7-,8-/m0/s1; VHVGNTVUSQUXPS-YUMQZZPRSA-N |
c1ccc(cc1)[C@@H]([C@@H](C(=O)O)N)O; O=C( O)C(N)C(O)c1ccccc1; N[CH]([CH](O)c1ccccc 1)C(O)=O; N[C@@H]([C@@H](O)c1ccccc1)C(O) =O; c1ccc(cc1)C(C(C(=O)O)N)O |
(2S,3S)-BETA-HYDROXY-PHENYLALANINE; BETA-HYDROXY-PHENYLALANINE; THREO-BETA-HYDROXY-L-PHENYLALANINE; (BETAS)-BETA-HYDROXY-L-PHENYLALANINE; L-THREO-3-PHENYLSERINE; L-THREO-BETA-PHENYLSERINE; 3-HYDROXY-L-PHENYLALANINE |
| 19529 | BB9 ZINC000103533686 |
0 | C3 H5 N O2 S | InChI=1S/C3H5NO2S/c4-2(1- 7)3(5)6/h1,7H,4H2,(H,5,6) /b2-1-; SJJZZRKMMDXVIJ-UPHRSURJSA-N |
N\C(=C/S)C(O)=O; NC(=CS)C(O)=O; O=C(O)/C (N)=C/S; C(=C(C(=O)O)N)S; C(=C(\C(=O)O)/ N)/S |
(2Z)-2-amino-3-sulfanylprop-2-enoic acid |
| 19530 | BBA DB02081 ZINC000012501570 |
4 | C23 H28 N4 O | InChI=1S/C23H28N4O/c24-22 (25)17-9-5-15(6-10-17)13- 19-3-1-2-4-20(21(19)28)14 -16-7-11-18(12-8-16)23(26 )27/h5-12,19-20H,1-4,13-1 4H2,(H3,24,25)(H3,26,27)/ t19-,20-/m0/s1; BXYGSMRTHHSAHZ-PMACEKPBSA-N |
c1cc(ccc1CC2CCCCC(C2=O)Cc3ccc(cc3)C(=N)N )C(=N)N; NC(=N)c1ccc(C[CH]2CCCC[CH](Cc3c cc(cc3)C(N)=N)C2=O)cc1; O=C1C(CCCCC1Cc2c cc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3; NC(=N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(c c3)C(N)=N)C2=O)cc1; c1cc(ccc1C[C@@H]2CCC C[C@H](C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N |
2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE; BIS-BENZAMIDINE |
| 19531 | BBB DB07439 ZINC000033821216 |
11 | C21 H22 N2 O6 | InChI=1S/C21H22N2O6/c24-9 -10-28-14-23-20(26)18(19( 25)22-21(23)27)12-16-7-4- 8-17(11-16)29-13-15-5-2-1 -3-6-15/h1-8,11,24,26H,9- 10,12-14H2,(H,22,25,27); CAWXCABXSPTFRN-UHFFFAOYSA-N |
c1ccc(cc1)COc2cccc(c2)CC3=C(N(C(=O)NC3=O )COCCO)O; OCCOCN1C(=O)NC(=O)C(=C1O)Cc2cc cc(OCc3ccccc3)c2; O=C1C(=C(O)N(C(=O)N1)C OCCO)Cc3cccc(OCc2ccccc2)c3 |
1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE |
| 19532 | BBC | 0 | C7 H16 N2 O2 S | InChI=1S/C7H16N2O2S/c8-3- 1-2-4-12(11)6-7(9)5-10/h9 -10H,1-6,8H2/b9-7+/t12-/m 0/s1; VUEASHHOUFPCLO-CRALRDPISA-N |
NCCCC[S](=O)CC(=N)CO; C(CCS(=O)CC(=N)CO) CN; NCCCC[S@](=O)CC(=N)CO; O=S(CC(=[N@H] )CO)CCCCN; [H]/N=C(\CO)/C[S@@](=O)CCCCN |
3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL |
| 19533 | BBE ZINC000095921156 |
4 | C19 H20 N4 O4 S | InChI=1S/C19H20N4O4S/c1-1 3-7-6-10-15(11-13)28(26,2 7)22(2)16-17(20)23(19(25) 21-18(16)24)12-14-8-4-3-5 -9-14/h3-11H,12,20H2,1-2H 3,(H,21,24,25); BMPTWGBWJRVEGN-UHFFFAOYSA-N |
CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O) (=O)c3cccc(C)c3; O=S(=O)(c1cc(ccc1)C)N(C 2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C; Cc1cccc( c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccc cc3)N |
N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide |
| 19534 | BBF CHEMBL1231233 ZINC000001583744 |
1 | C6 Br F5 | InChI=1S/C6BrF5/c7-1-2(8) 4(10)6(12)5(11)3(1)9; XEKTVXADUPBFOA-UHFFFAOYSA-N |
Fc1c(F)c(F)c(Br)c(F)c1F; c1(c(c(c(c(c1F) F)Br)F)F)F; Fc1c(F)c(F)c(F)c(Br)c1F |
1-bromo-2,3,4,5,6-pentafluorobenzene |
| 19535 | BBH CHEMBL7390 DB04140 ZINC000003821510 |
2 | C19 H21 N3 O6 S | InChI=1S/C19H21N3O6S/c1-2 8-15-7-9-16(10-8-15)29(26 ,27)22-13-21(12-14-5-3-2- 4-6-14)18(23)11-17(22)19( 24)20-25/h2-10,17,25H,11- 13H2,1H3,(H,20,24)/t17-/m 1/s1; SUSMVCKSLVPRCL-QGZVFWFLSA-N |
COc1ccc(cc1)S(=O)(=O)[N@]2CN(C(=O)C[C@@H ]2C(=O)NO)Cc3ccccc3; COc1ccc(cc1)S(=O)(= O)N2CN(C(=O)CC2C(=O)NO)Cc3ccccc3; COc1cc c(cc1)[S](=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C @@H]2C(=O)NO; COc1ccc(cc1)[S](=O)(=O)N2C N(Cc3ccccc3)C(=O)C[CH]2C(=O)NO; O=S(=O)( c1ccc(OC)cc1)N3C(C(=O)NO)CC(=O)N(Cc2cccc c2)C3 |
1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE |
| 19536 | BBI CHEMBL633 DB01118 ZINC000003830212 |
9 | C25 H29 I2 N O3 | InChI=1S/C25H29I2NO3/c1-4 -7-11-22-23(18-10-8-9-12- 21(18)31-22)24(29)17-15-1 9(26)25(20(27)16-17)30-14 -13-28(5-2)6-3/h8-10,12,1 5-16H,4-7,11,13-14H2,1-3H 3; IYIKLHRQXLHMJQ-UHFFFAOYSA-N |
CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OC CN(CC)CC)I; CCCCc1oc2ccccc2c1C(=O)c3cc(I )c(OCCN(CC)CC)c(I)c3; Ic1cc(cc(I)c1OCCN( CC)CC)C(=O)c2c3ccccc3oc2CCCC |
(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone |
| 19537 | BBJ CHEMBL3545369 DB11717 ZINC000113208009 |
7 | C11 H13 Br F N7 O4 S | InChI=1S/C11H13BrFN7O4S/c 12-7-5-6(1-2-8(7)13)17-11 (18-21)9-10(20-24-19-9)15 -3-4-16-25(14,22)23/h1-2, 5,16,21H,3-4H2,(H,15,20)( H,17,18)(H2,14,22,23); FBKMWOJEPMPVTQ-UHFFFAOYSA-N |
c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N )Br)F; N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F )c(Br)c2)=NO; c1cc(c(cc1N/C(=N\O)/c2c(no n2)NCCNS(=O)(=O)N)Br)F; c1c(cc(Br)c(c1)F )NC(=N/O)\c2nonc2NCCNS(N)(=O)=O; N[S](=O )(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O |
N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide |
| 19538 | BBK ZINC000098208695 |
8 | C8 H15 N O5 S | InChI=1S/C8H15NO5S/c1-3(1 1)9-5-7(13)6(12)4(2-10)15 -8(5)14/h4-8,10,12-14H,2H 2,1H3,(H,9,11)/t4-,5-,6+, 7-,8+/m1/s1; DYCCLPFFILCZGU-CBQIKETKSA-N |
CC(=O)N[C@H]1[C@@H](O)S[C@H](CO)[C@H](O) [C@@H]1O; CC(=O)N[CH]1[CH](O)S[CH](CO)[C H](O)[CH]1O; CC(=O)NC1C(C(C(SC1O)CO)O)O; CC(=O)N[C@@H]1[C@H]([C@H]([C@H](S[C@@H] 1O)CO)O)O; C1(O)C(C(O)C(C(S1)CO)O)NC(C)= O |
2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose; 2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose; 2-acetamido-2-deoxy-5-thio-alpha-D-galactose; 2-acetamido-2-deoxy-5-thio-D-galactose; 2-acetamido-2-deoxy-5-thio-galactose |
| 19539 | BBL CHEMBL1231234 DB04634 ZINC000082067834 |
6 | C11 H13 N O4 | InChI=1S/C11H13NO4/c1-8(1 0(13)14)12-11(15)16-7-9-5 -3-2-4-6-9/h2-6,8H,7H2,1H 3,(H,12,15)(H,13,14)/t8-/ m0/s1; TYRGLVWXHJRKMT-QMMMGPOBSA-N |
O=C(O)C(NC(=O)OCc1ccccc1)C; CC(C(=O)O)NC (=O)OCc1ccccc1; C[CH](NC(=O)OCc1ccccc1)C (O)=O; C[C@@H](C(=O)O)NC(=O)OCc1ccccc1; C[C@H](NC(=O)OCc1ccccc1)C(O)=O |
N-[(BENZYLOXY)CARBONYL]-L-ALANINE; N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE |
| 19540 | BBM DB03115 ZINC000014880614 |
1 | C16 H13 Br F3 I N2 O4 | InChI=1S/C16H13BrF3IN2O4/ c17-10-4-9(16(26)23-27-6- 8(25)5-24)15(14(20)13(10) 19)22-12-2-1-7(21)3-11(12 )18/h1-4,8,22,24-25H,5-6H 2,(H,23,26)/t8-/m0/s1; XXSSGBYXSKOLAM-QMMMGPOBSA-N |
c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NO C[C@H](CO)O; OC[C@H](O)CONC(=O)c1cc(Br)c (F)c(F)c1Nc2ccc(I)cc2F; Fc1c(c(cc(Br)c1F )C(=O)NOCC(O)CO)Nc2ccc(I)cc2F; OC[CH](O) CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F; c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)N OCC(CO)O |
5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE |
| 19541 | BBN CHEMBL5186997 |
2 | C8 H8 B N3 O2 | InChI=1S/C8H8BN3O2/c10-8( 13)12-9(14)7-4-2-1-3-6(7) 5-11-12/h1-5,14H,(H2,10,1 3); CNLKBXXRSGCDQQ-UHFFFAOYSA-N |
B1(c2ccccc2C=NN1C(=O)N)O; B2(c1c(cccc1)C =NN2C(N)=O)O; NC(=O)N1N=Cc2ccccc2B1O |
1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide |
| 19542 | BBO CHEMBL4069989 ZINC000019642790 |
1 | C19 H20 N2 O3 | InChI=1S/C19H20N2O3/c22-1 8-15-6-1-4-14-5-2-7-16(17 (14)15)19(23)21(18)9-3-8- 20-10-12-24-13-11-20/h1-2 ,4-7H,3,8-13H2; GQPIEFFYGONFTJ-UHFFFAOYSA-N |
O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34; c1c3c4c(cc1)cccc4C(=O)N(CCCN2CCOCC2)C3=O ; c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOC C4 |
2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione |
| 19543 | BBP ZINC000058638397 |
1 | C14 H14 Cl N3 O S | InChI=1S/C14H14ClN3OS/c1- 14(2,3)11-7-12(19)18(17-1 1)13-16-9-5-4-8(15)6-10(9 )20-13/h4-6H,7H2,1-3H3; PZAXHXFHBHHFNG-UHFFFAOYSA-N |
CC(C)(C)C=1CC(=O)N(N=1)c1nc2ccc(Cl)cc2s1 ; CC(C)(C)C1=NN(C(=O)C1)c2nc3ccc(cc3s2)C l; CC(C)(C)C1=NN(C(=O)C1)c2sc3cc(Cl)ccc3 n2 |
(5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol |
| 19544 | BBQ | 1 | C32 H44 B N4 O9 | InChI=1S/C32H44BN4O9/c1-3 2(2,3)27(36-31(41)46-22-9 -5-6-10-22)30(40)37-17-23 (45-29-24-11-7-4-8-20(24) 12-14-34-29)16-25(37)28(3 9)35-26-13-15-42-33(26)43 -18-21(38)19-44-33/h4,7-8 ,11-12,14,21-23,25-27,38H ,5-6,9-10,13,15-19H2,1-3H 3,(H,35,39)(H,36,41)/t23- ,25+,26+,27-/m1/s1; MSXWUFQOFQGEEP-GYUKIKGESA-N |
B12([C@H](CCO1)NC(=O)[C@@H]3C[C@H](CN3C( =O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6cc ccc6ccn5)OCC(CO2)O; CC(C)(C)[CH](NC(=O)O C1CCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CC O[B]34OC[CH](O)CO4)Oc5nccc6ccccc56; CC(C )(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H]( C[C@H]2C(=O)N[C@H]3CCO[B]34OC[C@@H](O)CO 4)Oc5nccc6ccccc56; B12(C(CCO1)NC(=O)C3CC (CN3C(=O)C(C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6 ccccc6ccn5)OCC(CO2)O |
CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE |
| 19545 | BBR | 3 | C3 H6 Br O5 P | InChI=1S/C3H6BrO5P/c4-1-3 (5)2-9-10(6,7)8/h1-2H2,(H 2,6,7,8); QXVSTTOPPFAZGJ-UHFFFAOYSA-N |
O[P](O)(=O)OCC(=O)CBr; O=P(O)(O)OCC(=O)C Br; C(C(=O)CBr)OP(=O)(O)O |
(3-bromo-2-oxo-propoxy)phosphonic acid |
| 19546 | BBS DB07440 ZINC000001565641 |
0 | C10 H14 O3 S | InChI=1S/C10H14O3S/c1-10( 2,3)8-4-6-9(7-5-8)14(11,1 2)13/h4-7H,1-3H3,(H,11,12 ,13); LZQMCUIWYRQLOG-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)S(=O)(=O)O; CC(C)(C)c1 ccc(cc1)[S](O)(=O)=O; O=S(=O)(O)c1ccc(cc 1)C(C)(C)C |
4-TERT-BUTYLBENZENESULFONIC ACID |
| 19547 | BBT CHEMBL1231240 DB03622 ZINC000003580974 |
1 | C17 H21 N3 O4 | InChI=1S/C17H21N3O4/c21-1 1-8-12-6-9-20(10-7-12)17( 13-4-2-1-3-5-13)14(22)18- 16(24)19-15(17)23/h1-5,12 ,21H,6-11H2,(H2,18,19,22, 23,24); IPBPOBHSNJFRFT-UHFFFAOYSA-N |
OCC[C@H]1CCN(CC1)[C@@]2(C(=O)NC(=NC2=O)O )c3ccccc3; c1ccc(cc1)C2(C(=O)NC(=NC2=O)O )N3CCC(CC3)CCO; c1ccc(cc1)[C@]2(C(=O)NC( =NC2=O)O)N3CCC(CC3)CCO; OCC[CH]1CCN(CC1) [C]2(C(=O)NC(=NC2=O)O)c3ccccc3; O=C2NC(= NC(=O)C2(c1ccccc1)N3CCC(CC3)CCO)O |
2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHENYL-1H-PYRIMIDINE-4,6-DIONE |
| 19548 | BBU CHEMBL160949 ZINC000002041078 |
1 | C4 H9 Br | InChI=1S/C4H9Br/c1-2-3-4- 5/h2-4H2,1H3; MPPPKRYCTPRNTB-UHFFFAOYSA-N |
CCCCBr; BrCCCC | 1-BROMOBUTANE |
| 19549 | BBV CHEMBL217900 ZINC000003956715 |
3 | C15 H21 N O6 | InChI=1S/C15H21NO6/c1-9(1 8)16-12-14(20)13(19)11(7- 17)22-15(12)21-8-10-5-3-2 -4-6-10/h2-6,11-15,17,19- 20H,7-8H2,1H3,(H,16,18)/t 11-,12-,13-,14-,15+/m1/s1; SKOZFDIGKDPQBO-RYPNDVFKSA-N |
CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1 OCc2ccccc2; O=C(NC2C(O)C(O)C(OC2OCc1cccc c1)CO)C; CC(=O)NC1C(C(C(OC1OCc2ccccc2)CO )O)O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O [C@@H]1OCc2ccccc2)CO)O)O; CC(=O)N[C@@H]1 [C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCc2c cccc2 |
benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside; benzyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside; benzyl 2-acetamido-2-deoxy-alpha-D-glucoside; benzyl 2-acetamido-2-deoxy-D-glucoside; benzyl 2-acetamido-2-deoxy-glucoside |
| 19550 | BBW | 3 | C9 H9 N3 | InChI=1S/C9H9N3/c1-6-2-3- 7-8(4-6)11-5-12-9(7)10/h2 -5H,1H3,(H2,10,11,12); PTMKZYCUJHQJBN-UHFFFAOYSA-N |
Cc1ccc2c(c1)ncnc2N; Cc1ccc2c(N)ncnc2c1 | 7-methylquinazolin-4-amine |
| 19551 | BBX CHEMBL156378 |
0 | C2 H5 Br | InChI=1S/C2H5Br/c1-2-3/h2 H2,1H3; RDHPKYGYEGBMSE-UHFFFAOYSA-N |
BrCC; CCBr | 1-BROMOETHANE |
| 19552 | BBY ZINC000064746424 |
4 | C11 H10 Br N3 O2 | InChI=1S/C11H10BrN3O2/c1- 15-8(4-10(13)14-15)6-2-7( 12)11-9(3-6)16-5-17-11/h2 -4H,5H2,1H3,(H2,13,14); OZBMCGHXSVNTHG-UHFFFAOYSA-N |
Cn1nc(N)cc1c2cc(Br)c3OCOc3c2; Cn1c(cc(n1 )N)c2cc3c(c(c2)Br)OCO3; Brc1cc(cc2OCOc12 )c3cc(nn3C)N |
5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine |
| 19553 | BBZ DB04011 ZINC000002047210 |
0 | C27 H29 N7 | InChI=1S/C27H29N7/c1-32(2 )20-7-4-18(5-8-20)26-28-2 2-10-6-19(16-24(22)30-26) 27-29-23-11-9-21(17-25(23 )31-27)34-14-12-33(3)13-1 5-34/h4-11,16-17H,12-15H2 ,1-3H3,(H,28,30)(H,29,31); VMCOQLKKSNQANE-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c 4)nc([nH]5)c6ccc(cc6)N(C)C; n2c(c1ccc(N( C)C)cc1)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN (C)CC6; CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4c cc5[nH]c(nc5c4)c6ccc(cc6)N(C)C |
2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE |
| 19554 | BC ZINC000058639136 |
0 | C22 H18 O3 | InChI=1S/C22H18O3/c23-19- 11-18-17(21(24)22(19)25)1 0-9-16-14-7-2-1-5-12(14)1 3-6-3-4-8-15(13)20(16)18/ h1-10,19,21-25H,11H2/t19- ,21-,22-/m0/s1; GSKJTEFMUWIEJJ-BVSLBCMMSA-N |
c1ccc2c(c1)c3ccccc3c4c2ccc5c4C[C@@H]([C@ @H]([C@H]5O)O)O; O[CH]1Cc2c(ccc3c4ccccc4 c5ccccc5c23)[CH](O)[CH]1O; O[C@H]1Cc2c(c cc3c4ccccc4c5ccccc5c23)[C@H](O)[C@H]1O; c1ccc2c(c1)c3ccccc3c4c2ccc5c4CC(C(C5O)O) O; OC5c1c(c3c(cc1)c2ccccc2c4ccccc34)CC(O )C5O |
BENZO[G]CHRYSENE |
| 19555 | BC0 | 1 | C20 H19 Cl N4 S2 | InChI=1S/C20H19ClN4S2/c1- 3-9-22-18-17-15-8-10-25(2 )11-16(15)27-19(17)24-20( 23-18)26-12-13-4-6-14(21) 7-5-13/h3-8,10H,1,9,11-12 H2,2H3,(H,22,23,24); BXZWDXRSYVMRMU-UHFFFAOYSA-N |
CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC= C)C=C1; N4(C=Cc3c1c(nc(nc1NC\C=C)SCc2ccc (cc2)Cl)sc3C4)C; CN1Cc2sc3nc(SCc4ccc(Cl) cc4)nc(NCC=C)c3c2C=C1 |
2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine |
| 19556 | BC1 DB07441 ZINC000002047786 |
2 | C19 H17 N3 O3 | InChI=1S/C19H17N3O3/c1-22 -15-8-4-2-6-13(15)19(12-2 0,14-7-3-5-9-16(14)22)18( 25)21-11-10-17(23)24/h2-9 H,10-11H2,1H3,(H,21,25)(H ,23,24); FRBAOMHMZCGBOJ-UHFFFAOYSA-N |
CN1c2ccccc2C(c3c1cccc3)(C#N)C(=O)NCCC(=O )O; O=C(O)CCNC(=O)C3(C#N)c1c(cccc1)N(c2c 3cccc2)C; CN1c2ccccc2C(C#N)(C(=O)NCCC(O) =O)c3ccccc13 |
3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID |
| 19557 | BC2 CHEMBL523493 |
3 | C30 H42 N2 O8 | InChI=1S/C30H42N2O8/c1-16 -10-9-11-17(2)29(35)32-23 -15-21(33)14-22(25(23)34) 27(38-7)20(5)13-24(37-6)2 8(39-8)19(4)12-18(3)26(16 )40-30(31)36/h9-12,14-16, 19-20,24,26-28H,13H2,1-8H 3,(H2,31,36)(H,32,35)/b10 -9?,17-11+,18-12+/t16-,19 -,20-,24-,26+,27+,28+/m0/ s1; PLTGBUPHJAKFMA-CISVGLRTSA-N |
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O) C=C(C1OC)C2=O)C)C)OC(=O)N)C)C)OC)OC; CO[ CH]1C[CH](C)[CH](OC)C2=CC(=O)C=C(NC(=O)C (=CC=C[CH](C)[CH](OC(N)=O)C(=C[CH](C)[CH ]1OC)C)C)C2=O; CO[C@H]1C[C@H](C)[C@@H](O C)C2=CC(=O)C=C(NC(=O)\C(=C\C=C/[C@H](C)[ C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1OC)/C)C )C2=O; C[C@H]1C[C@@H]([C@@H]([C@H](\C=C( \[C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C( [C@@H]1OC)C2=O)C)C)OC(=O)N)/C)C)OC)OC; O =C1C=C2C(=O)C(=C1)NC(=O)C(=CC=CC(C(OC(=O )N)C(=CC(C)C(OC)C(OC)CC(C)C2OC)C)C)C |
MACBECIN |
| 19558 | BC3 CHEMBL311300 DB02568 ZINC000005420970 |
3 | C12 H11 N5 O | InChI=1S/C12H11N5O/c13-12 -16-9-8(4-7-2-1-3-14-5-7) 6-15-10(9)11(18)17-12/h1- 3,5-6,15H,4H2,(H3,13,16,1 7,18); DOHVAKFYAHLCJP-UHFFFAOYSA-N |
c1cc(cnc1)Cc2c[nH]c3c2N=C(NC3=O)N; NC1=N c2c(Cc3cccnc3)c[nH]c2C(=O)N1; O=C1c2c(N= C(N1)N)c(cn2)Cc3cccnc3 |
2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one; peldesine,BCX-34 |
| 19559 | BC4 CHEMBL2063403 ZINC000084707038 |
1 | C11 H16 N2 O S | InChI=1S/C11H16N2OS/c1-2- 3-4-5-6-9-10-8(7-15-9)12- 11(14)13-10/h1,8-10H,3-7H 2,(H2,12,13,14)/t8-,9-,10 -/m0/s1; MGFIEEWTLUFGHD-GUBZILKMSA-N |
C#CCCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2; O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1; O= C1N[CH]2CS[CH](CCCCC#C)[CH]2N1; O=C1NC2C (SCC2N1)CCCCC#C; C#CCCCCC1C2C(CS1)NC(=O) N2 |
(3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one; biotin acetylene |
| 19560 | BC5 CHEMBL3632831 ZINC000003888725 |
1 | C12 H12 N2 O2 S | InChI=1S/C12H12N2O2S/c13- 11-5-1-9(2-6-11)10-3-7-12 (8-4-10)17(14,15)16/h1-8H ,13H2,(H2,14,15,16); OFWFFDCOBHXZME-UHFFFAOYSA-N |
S(=O)(N)(=O)c1ccc(cc1)c2ccc(cc2)N; Nc1cc c(cc1)c2ccc(cc2)[S](N)(=O)=O; c1cc(ccc1c 2ccc(cc2)S(=O)(=O)N)N |
4'-aminobiphenyl-4-sulfonamide |
| 19561 | BC6 CHEMBL493080 ZINC000033969094 |
4 | C28 H42 N2 O6 | InChI=1S/C28H42N2O6/c1-16 -10-21-13-22(15-23(31)14- 21)30-27(33)18(3)9-7-8-17 (2)26(36-28(29)34)20(5)12 -19(4)25(32)24(11-16)35-6 /h9,12-17,19,24-26,31-32H ,7-8,10-11H2,1-6H3,(H2,29 ,34)(H,30,33)/b18-9+,20-1 2+/t16-,17+,19+,24+,25-,2 6-/m1/s1; RMHMHRXSAMJROO-HZZPTFRUSA-N |
CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\ CC[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C @H]1O)/C)C)c2; CO[CH]1C[CH](C)Cc2cc(O)cc (NC(=O)C(=CCC[CH](C)[CH](OC(N)=O)C(=C[CH ](C)[CH]1O)C)C)c2; O=C(OC2C(=CC(C)C(O)C( OC)CC(C)Cc1cc(cc(O)c1)NC(=O)C(=CCCC2C)C) C)N; C[C@H]1CC\C=C(\C(=O)Nc2cc(cc(c2)O)C [C@H](C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]1 OC(=O)N)/C)C)O)OC)C)/C; CC1CCC=C(C(=O)Nc 2cc(cc(c2)O)CC(CC(C(C(C=C(C1OC(=O)N)C)C) O)OC)C)C |
(4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate |
| 19562 | BC7 ZINC000049793862 |
2 | C32 H44 F3 N5 O4 S | InChI=1S/C32H44F3N5O4S/c1 -21(41)39-15-10-27-25(19- 39)30(36-40(27)18-24(42)1 7-37-13-8-23(9-14-37)31(2 ,3)44)22-6-7-26(32(33,34) 35)28(16-22)45-20-29(43)3 8-11-4-5-12-38/h6-7,16,23 -24,42,44H,4-5,8-15,17-20 H2,1-3H3/t24-/m1/s1; QMRXULKWYQUBRF-XMMPIXPASA-N |
CC(=O)N1CCc2n(C[C@H](O)CN3CCC(CC3)C(C)(C )O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F )c2C1; CC(=O)N1CCc2c(c(nn2C[C@@H](CN3CCC (CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC 5)C(F)(F)F)C1; CC(=O)N1CCc2n(C[CH](O)CN3 CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCC C5)c4)C(F)(F)F)c2C1; CC(=O)N1CCc2c(c(nn2 CC(CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC( =O)N5CCCC5)C(F)(F)F)C1 |
2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone |
| 19563 | BC8 | 1 | C11 H15 N O10 | InChI=1S/C11H15NO10/c13-6 (14)2-1-5(9(19)20)12-10(2 1)11(22,3-7(15)16)4-8(17) 18/h5,22H,1-4H2,(H,12,21) (H,13,14)(H,15,16)(H,17,1 8)(H,19,20)/t5-/m0/s1; GAQNUGISBQJMKO-YFKPBYRVSA-N |
C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(= O)O)O; OC(=O)CC[CH](NC(=O)C(O)(CC(O)=O)C C(O)=O)C(O)=O; OC(=O)CC[C@H](NC(=O)C(O)( CC(O)=O)CC(O)=O)C(O)=O; OC(=O)CC(O)(CC(O )=O)C(=O)NC(C(=O)O)CCC(O)=O; C(CC(=O)O)[ C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O |
beta-citryl-L-glutamic acid |
| 19564 | BC9 ZINC000263620644 |
4 | C27 H43 N O6 | InChI=1S/C27H43NO6/c1-16- 11-17(2)13-19(4)26(31)20( 15-28)7-5-6-8-24(21-9-10- 22(21)27(32)33)34-25(30)1 4-23(29)18(3)12-16/h7,16- 19,21-24,26,29,31H,5-6,8- 14H2,1-4H3,(H,32,33)/b20- 7+/t16-,17+,18-,19-,21+,2 2+,23-,24-,26+/m0/s1; KHMHNBNVTBTHJD-IIZLMIOOSA-N |
CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2 CCC2C(=O)O)C#N)O)C)C; C[C@H]1C[C@@H](C)C [C@H](C)[C@@H](O)C(=C/CCC[C@H](OC(=O)C[C @H](O)[C@@H](C)C1)[C@@H]2CC[C@H]2C(O)=O) /C#N; C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/ CCC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@ H]2CC[C@H]2C(=O)O)/C#N)O)C)C; O=C(O)C1CC C1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C# N)=CCCC2)C; C[CH]1C[CH](C)C[CH](C)[CH](O )C(=CCCC[CH](OC(=O)C[CH](O)[CH](C)C1)[CH ]2CC[CH]2C(O)=O)C#N |
(1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid |
| 19565 | BCA DB01652 ZINC000096006026 |
12 | C28 H40 N7 O18 P3 S | InChI=1S/C28H40N7O18P3S/c 1-28(2,22(39)25(40)31-8-7 -18(37)30-9-10-57-27(41)1 5-3-5-16(36)6-4-15)12-50- 56(47,48)53-55(45,46)49-1 1-17-21(52-54(42,43)44)20 (38)26(51-17)35-14-34-19- 23(29)32-13-33-24(19)35/h 3-6,13-14,17,20-22,26,36, 38-39H,7-12H2,1-2H3,(H,30 ,37)(H,31,40)(H,45,46)(H, 47,48)(H2,29,32,33)(H2,42 ,43,44)/t17-,20-,21-,22+, 26-/m1/s1; LTVXPVBFJBTNIJ-TYHXJLICSA-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)NCCSC(=O)c4ccc(O )cc4; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N )C(O)C3OP(=O)(O)O)c4ccc(O)cc4; CC(C)(CO[ P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O) O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccc(cc4) O)O; CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[ C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O) n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)N CCSC(=O)c4ccc(O)cc4; CC(C)(COP(=O)(O)OP( =O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(= O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c4ccc(cc4 )O)O |
4-HYDROXYBENZOYL COENZYME A |
| 19566 | BCB | 363 | C55 H72 Mg N4 O6 | InChI=1S/C55H73N4O6.Mg/c1 -13-39-34(7)41-29-46-48(3 8(11)60)36(9)43(57-46)27- 42-35(8)40(52(58-42)50-51 (55(63)64-12)54(62)49-37( 10)44(59-53(49)50)28-45(3 9)56-41)23-24-47(61)65-26 -25-33(6)22-16-21-32(5)20 -15-19-31(4)18-14-17-30(2 )3;/h13,25,27-32,34-35,40 ,51H,14-24,26H2,1-12H3,(H -,56,57,58,59,60,62);/q-1 ;+4/p-1/b33-25+,39-13+;/t 31-,32-,34-,35+,40+,51-;/ m1./s1; QNWPCDKNPGOYNP-DSENBSCCSA-M |
COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=[N@+]5C( =Cc6n7c(C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C (/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N @@+]8[Mg]57[N@]3C2=C19)c(C)c6C(C)=O)[C@H ](C)\C4=C/C; CC=C1c2cc3c(c4c5n3[Mg]67[n+ ]2c(cc8n6c(cc9[n+]7c(c5C(C4=O)C(=O)OC)C( C9C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C) C)c(c8C(=O)C)C)C1C)C; C/C=C\1/c2cc3c(c4c 5n3[Mg]67[n+]2c(cc8n6c(cc9[n+]7c(c5[C@H] (C4=O)C(=O)OC)[C@H]([C@@H]9C)CCC(=O)OC/C =C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c( c8C(=O)C)C)C1C)C; COC(=O)[CH]1C(=O)C2=C( C)C3=CC4=[N+]5C(=Cc6n7c(C=C8[CH](C)[CH]( CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC( C)C)C9=[N+]8[Mg]57[N]3C2=C19)c(C)c6C(C)= O)[CH](C)C4=CC |
BACTERIOCHLOROPHYLL B |
| 19567 | BCC | 0 | C16 H20 N2 O3 | InChI=1S/C16H20N2O3/c17-1 6(10-11-4-2-1-3-5-11)9-8- 12-6-7-13(14(19)20)18(12) 15(16)21/h1-5,12-13H,6-10 ,17H2,(H,19,20)/t12-,13+, 16+/m1/s1; CPHJQEQVQOMCAQ-WWGRRREGSA-N |
N[C]1(CC[CH]2CC[CH](N2C1=O)C(O)=O)Cc3ccc cc3; O=C(O)C2N1C(=O)C(N)(CCC1CC2)Cc3cccc c3; c1ccc(cc1)CC2(CCC3CCC(N3C2=O)C(=O)O) N; c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H](N3C2 =O)C(=O)O)N; N[C@@]1(CC[C@H]2CC[C@H](N2C 1=O)C(O)=O)Cc3ccccc3 |
(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carboxylic acid |
| 19568 | BCD CHEMBL415690 DB03995 |
0 | C42 H70 O35 | InChI=1S/C42H70O35/c43-1- 8-29-15(50)22(57)36(64-8) 72-30-9(2-44)66-38(24(59) 17(30)52)74-32-11(4-46)68 -40(26(61)19(32)54)76-34- 13(6-48)70-42(28(63)21(34 )56)77-35-14(7-49)69-41(2 7(62)20(35)55)75-33-12(5- 47)67-39(25(60)18(33)53)7 3-31-10(3-45)65-37(71-29) 23(58)16(31)51/h8-63H,1-7 H2/t8-,9-,10-,11-,12-,13- ,14-,15-,16-,17-,18-,19-, 20-,21-,22-,23-,24-,25-,2 6-,27-,28-,29-,30-,31-,32 -,33-,34-,35-,36-,37-,38- ,39-,40-,41-,42-/m1/s1; WHGYBXFWUBPSRW-FOUAGVGXSA-N |
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[ C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C @@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@ @H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@ H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H ]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H] 8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO) CO)CO)CO)CO)O)O)O; OC[CH]1O[CH]2O[CH]3[C H](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[ CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O) [CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O [CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7C O)O[CH]8[CH](O)[CH](O)[CH](O[CH]8CO)O[CH ]1[CH](O)[CH]2O; OC[C@H]1O[C@@H]2O[C@H]3 [C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H] 4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H ]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@ H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C @H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[ C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O [C@H]1[C@H](O)[C@H]2O; O1C8C(O)C(O)C(OC7 C(O)C(O)C(OC6C(O)C(O)C(OC5C(O)C(O)C(OC4C (O)C(O)C(OC3C(O)C(O)C(OC2C(OC1C(O)C2O)CO )OC3CO)OC4CO)OC5CO)OC6CO)OC7CO)OC8CO; C( C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C 4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7 C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO )CO)CO)CO)O)O)O |
BETA-CYCLODEXTRIN; CYCLO-HEPTA-AMYLOSE |
| 19569 | BCE CHEMBL519160 DB07443 ZINC000100035523 |
1 | C17 H14 N2 O2 | InChI=1S/C17H14N2O2/c1-12 (20)16(11-18)17(21)19-15- 9-7-14(8-10-15)13-5-3-2-4 -6-13/h2-10,20H,1H3,(H,19 ,21)/b16-12-; MUVPBAIVOHJDOC-VBKFSLOCSA-N |
CC(=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2)O; N# C\C(=C(\O)C)C(=O)Nc2ccc(c1ccccc1)cc2; CC (O)=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2; C/C( =C(\C#N)/C(=O)Nc1ccc(cc1)c2ccccc2)/O; C/ C(O)=C(C#N)/C(=O)Nc1ccc(cc1)c2ccccc2 |
(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide |
| 19570 | BCF ZINC000001627043 |
1 | C6 Cl F5 | InChI=1S/C6ClF5/c7-1-2(8) 4(10)6(12)5(11)3(1)9; KGCDGLXSBHJAHZ-UHFFFAOYSA-N |
c1(c(c(c(c(c1F)F)Cl)F)F)F; Fc1c(F)c(F)c( F)c(Cl)c1F; Fc1c(F)c(F)c(Cl)c(F)c1F |
1-chloro-2,3,4,5,6-pentafluorobenzene |
| 19571 | BCG CHEMBL1231248 DB01515 ZINC000002572652 |
18 | C16 H19 N O4 | InChI=1S/C16H19NO4/c1-17- 11-7-8-12(17)14(15(18)19) 13(9-11)21-16(20)10-5-3-2 -4-6-10/h2-6,11-14H,7-9H2 ,1H3,(H,18,19)/t11-,12+,1 3-,14+/m0/s1; GVGYEFKIHJTNQZ-RFQIPJPRSA-N |
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c 3ccccc3)C(O)=O; O=C(O)C3C1N(C)C(CC1)CC3O C(=O)c2ccccc2; C[N@]1[C@H]2CC[C@@H]1[C@H ]([C@H](C2)OC(=O)c3ccccc3)C(=O)O; CN1C2C CC1C(C(C2)OC(=O)c3ccccc3)C(=O)O; CN1[CH] 2CC[CH]1[CH]([CH](C2)OC(=O)c3ccccc3)C(O) =O |
3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID; BENZOYLECGONINE |
| 19572 | BCH CHEMBL139908 DB04250 ZINC000001592591 |
2 | C9 H20 N O S | InChI=1S/C9H20NOS/c1-5-6- 9(11)12-8-7-10(2,3)4/h5-8 H2,1-4H3/q+1; AWBGQVBMGBZGLS-UHFFFAOYSA-N |
O=C(SCC[N+](C)(C)C)CCC; CCCC(=O)SCC[N+]( C)(C)C |
2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM; BUTYRYLTHIOCHOLINE |
| 19573 | BCJ | 2 | C34 H49 F3 N6 O5 S2 | InChI=1S/C34H49F3N6O5S2/c 1-23-5-10-39(11-6-23)15-1 6-49-31-17-24(3-4-29(31)3 4(35,36)37)33-28-22-41(50 (2,47)48)14-9-30(28)43(38 -33)21-27(45)19-40-12-7-2 5(8-13-40)42-20-26(44)18- 32(42)46/h3-4,17,23,25-27 ,44-45H,5-16,18-22H2,1-2H 3/t26-,27-/m0/s1; CKJQVJQFVFWPOY-SVBPBHIXSA-N |
CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F)c3c4c(n( n3)C[C@H](CN5CCC(CC5)N6C[C@H](CC6=O)O)O) CCN(C4)S(=O)(=O)C; C[C@@H]1CCN(CCSc2cc(c cc2C(F)(F)F)c3nn(C[C@@H](O)CN4CC[C@H](CC 4)N5C[C@@H](O)CC5=O)c6CCN(Cc36)[S](C)(=O )=O)CC1; CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F )c3c4c(n(n3)CC(CN5CCC(CC5)N6CC(CC6=O)O)O )CCN(C4)S(=O)(=O)C; C[CH]1CCN(CCSc2cc(cc c2C(F)(F)F)c3nn(C[CH](O)CN4CC[CH](CC4)N5 C[CH](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC 1 |
|
| 19574 | BCK ZINC000000159059 |
1 | C11 H12 N2 O | InChI=1S/C11H12N2O/c1-13- 11(10(8-14)7-12-13)9-5-3- 2-4-6-9/h2-7,14H,8H2,1H3; ZVGZXURABHDVPS-UHFFFAOYSA-N |
OCc2c(c1ccccc1)n(nc2)C; Cn1c(c(cn1)CO)c2 ccccc2; Cn1ncc(CO)c1c2ccccc2 |
(1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol |
| 19575 | BCL DB01853 |
8732 | C55 H74 Mg N4 O6 | InChI=1S/C55H75N4O6.Mg/c1 -13-39-34(7)41-29-46-48(3 8(11)60)36(9)43(57-46)27- 42-35(8)40(52(58-42)50-51 (55(63)64-12)54(62)49-37( 10)44(59-53(49)50)28-45(3 9)56-41)23-24-47(61)65-26 -25-33(6)22-16-21-32(5)20 -15-19-31(4)18-14-17-30(2 )3;/h25,27-32,34-35,39-40 ,51H,13-24,26H2,1-12H3,(H -,56,57,58,59,60,62);/q-1 ;+2/p-1/b33-25+;/t31-,32- ,34-,35+,39-,40+,51-;/m1. /s1; DSJXIQQMORJERS-AGGZHOMASA-M |
CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg+2] 56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C )C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(= O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC( C)C)C)C)C(=O)C)C; [Mg++].CC[CH]1[CH](C)C 2=Cc3[n-]c(C=C4N=C([CH](CCC(=O)OCC=C(C)C CC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)C5=C6 [N-]C(=CC1=N2)C(=C6C(=O)[CH]5C(=O)OC)C)c (C)c3C(C)=O; [Mg++].CC[C@@H]1[C@@H](C)C2 =Cc3[n-]c(C=C4N=C([C@@H](CCC(=O)OC\C=C(/ C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4 C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[C@@H]5C( =O)OC)C)c(C)c3C(C)=O; CCC1C(C2=CC3=C(C(= C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C( =O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(= O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(= O)C)C |
BACTERIOCHLOROPHYLL A |
| 19576 | BCM CHEMBL1231250 DB20821 ZINC000001481737 |
6 | C12 H18 N2 O7 | InChI=1S/C12H18N2O7/c1-6- 3-4-21-12(7(16)10(2,19)5- 15)9(18)13-11(6,20)8(17)1 4-12/h7,15-16,19-20H,1,3- 5H2,2H3,(H,13,18)(H,14,17 )/t7-,10-,11+,12-/m0/s1; WOUDXEYYJPOSNE-VKZDFBPFSA-N |
O=C2NC1(OCCC(=C)\C2(O)NC1=O)C(O)C(O)(C)C O; C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@ ](O)(NC1=O)C(=C)CCO2; C[C@](CO)([C@@H]([ C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O )O; C[C](O)(CO)[CH](O)[C]12NC(=O)[C](O)( NC1=O)C(=C)CCO2; CC(CO)(C(C12C(=O)NC(C(= C)CCO1)(C(=O)N2)O)O)O |
BICYCLOMYCIN |
| 19577 | BCN CHEMBL1231251 DB03709 ZINC000001683490 |
7 | C6 H13 N O4 | InChI=1S/C6H13NO4/c8-3-1- 7(2-4-9)5-6(10)11/h8-9H,1 -5H2,(H,10,11); FSVCELGFZIQNCK-UHFFFAOYSA-N |
C(CO)N(CCO)CC(=O)O; OCCN(CCO)CC(O)=O; O= C(O)CN(CCO)CCO |
BICINE |
| 19578 | BCO ZINC000008551126 |
40 | C25 H42 N7 O17 P3 S | InChI=1S/C25H42N7O17P3S/c 1-4-5-16(34)53-9-8-27-15( 33)6-7-28-23(37)20(36)25( 2,3)11-46-52(43,44)49-51( 41,42)45-10-14-19(48-50(3 8,39)40)18(35)24(47-14)32 -13-31-17-21(26)29-12-30- 22(17)32/h12-14,18-20,24, 35-36H,4-11H2,1-3H3,(H,27 ,33)(H,28,37)(H,41,42)(H, 43,44)(H2,26,29,30)(H2,38 ,39,40)/t14-,18-,19-,20+, 24-/m1/s1; CRFNGMNYKDXRTN-CITAKDKDSA-N |
CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N )O)OP(=O)(O)O)O; CCCC(=O)SCCNC(=O)CCNC(= O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c nc3c(N)ncnc23; CCCC(=O)SCCNC(=O)CCNC(=O) [C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O )OP(=O)(O)O)O; CCCC(=O)SCCNC(=O)CCNC(=O) [C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC [C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O )n2cnc3c(N)ncnc23; O=P(O)(O)OC1C(OC(C1O) n2cnc3c2ncnc3N)COP(OP(=O)(O)OCC(C)(C(O)C (=O)NCCC(=O)NCCSC(=O)CCC)C)(O)=O |
Butyryl Coenzyme A; S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} butanethioate (non-preferred name) |
| 19579 | BCP DB01706 |
3 | C5 H2 Br Cl N4 | InChI=1S/C5H2BrClN4/c6-5- 10-3(7)2-4(11-5)9-1-8-2/h 1H,(H,8,9,10,11); VLGHYTLGJNPTEN-UHFFFAOYSA-N |
c1[nH]c2c(n1)nc(nc2Cl)Br; Clc1nc(Br)nc2n c[nH]c12; Clc1nc(Br)nc2ncnc12 |
2-BROMO-6-CHLORO-PURINE |
| 19580 | BCQ ZINC000024799061 |
1 | C31 H42 N4 O8 S2 | InChI=1S/C31H42N4O8S2/c1- 23-28(24(2)43-34-23)21-44 (38,39)22-29(33-31(37)35- 16-18-42-19-17-35)30(36)3 2-26(14-13-25-9-5-3-6-10- 25)15-20-45(40,41)27-11-7 -4-8-12-27/h3-12,24,26,29 ,34H,13-22H2,1-2H3,(H,32, 36)(H,33,37)/t24-,26-,29- /m0/s1; KPLOSZKQTFPNFM-MIUCGUHXSA-N |
CC1C(=C(NO1)C)CS(=O)(=O)CC(C(=O)NC(CCc2c cccc2)CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4 ; O=S(=O)(CC1=C(NOC1C)C)CC(C(=O)NC(CCS(= O)(=O)c2ccccc2)CCc3ccccc3)NC(=O)N4CCOCC4 ; CC1C(=C(NO1)C)CS(=O)(=O)C[C@@H](C(=O)N [C@@H](CCc2ccccc2)CCS(=O)(=O)c3ccccc3)NC (=O)N4CCOCC4; C[CH]1ONC(=C1C[S](=O)(=O)C [CH](NC(=O)N2CCOCC2)C(=O)N[CH](CCc3ccccc 3)CC[S](=O)(=O)c4ccccc4)C; C[C@@H]1ONC(= C1C[S](=O)(=O)C[C@H](NC(=O)N2CCOCC2)C(=O )N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc 4)C |
N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-YL]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-CARBOXAMIDE |
| 19581 | BCR CHEMBL1231255 ZINC000006845076 |
21 | C40 H56 | InChI=1S/C40H56/c1-31(19- 13-21-33(3)25-27-37-35(5) 23-15-29-39(37,7)8)17-11- 12-18-32(2)20-14-22-34(4) 26-28-38-36(6)24-16-30-40 (38,9)10/h11-14,17-22,25- 28H,15-16,23-24,29-30H2,1 -10H3/b12-11+,19-13+,20-1 4+,27-25+,28-26+,31-17+,3 2-18+,33-21+,34-22+; OENHQHLEOONYIE-JLTXGRSLSA-N |
C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C=C \C=C(\C=C\C=C(\C=C\C2=C(C)CCCC2(C)C)C)C) C)C; CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=C C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C; CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C \C=C(/C)\C=C\C=C(/C)\C=C\C2=C(CCCC2(C)C) C)\C)\C; CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C( C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)CC C1; CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C (C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C) (C)CCC1 |
BETA-CAROTENE |
| 19582 | BCS CHEMBL63130 DB04531 ZINC000000404298 |
3 | C10 H13 N O2 S | InChI=1S/C10H13NO2S/c11-9 (10(12)13)7-14-6-8-4-2-1- 3-5-8/h1-5,9H,6-7,11H2,(H ,12,13)/t9-/m0/s1; GHBAYRBVXCRIHT-VIFPVBQESA-N |
N[CH](CSCc1ccccc1)C(O)=O; N[C@@H](CSCc1c cccc1)C(O)=O; c1ccc(cc1)CSCC(C(=O)O)N; c 1ccc(cc1)CSC[C@@H](C(=O)O)N; O=C(O)C(N)C SCc1ccccc1 |
BENZYLCYSTEINE |
| 19583 | BCT | 1177 | C H O3 | InChI=1S/CH2O3/c2-1(3)4/h (H2,2,3,4)/p-1; BVKZGUZCCUSVTD-UHFFFAOYSA-M |
C(=O)(O)[O-]; OC([O-])=O; [O-]C(=O)O | BICARBONATE ION |
| 19584 | BCU ZINC000004271751 |
2 | C10 H12 O2 | InChI=1S/C10H12O2/c11-6-8 -5-9-3-1-2-4-10(9)12-7-8/ h1-4,8,11H,5-7H2/t8-/m1/s 1; UPDSWAQIQZFOLF-MRVPVSSYSA-N |
c1ccc2c(c1)C[C@@H](CO2)CO; c1ccc2c(c1)CC (CO2)CO; OC[C@@H]1COc2ccccc2C1; OC[CH]1C Oc2ccccc2C1; OCC1Cc2c(OC1)cccc2 |
(3R)-3,4-dihydro-2H-chromen-3-ylmethanol; (3R)-3,4-dihydro-2H-1-benzopyran-3-ylmethanol |
| 19585 | BCV ZINC000016052189 |
1 | C14 H23 N3 O6 S | InChI=1S/C14H23N3O6S/c15- 8(13(20)21)2-1-3-10(18)16 -9(6-24)12(19)17-11(14(22 )23)7-4-5-7/h7-9,11,24H,1 -6,15H2,(H,16,18)(H,17,19 )(H,20,21)(H,22,23)/t8-,9 -,11+/m0/s1; QDTDEZBVMFHOLY-ATZCPNFKSA-N |
C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)C CC[C@@H](C(=O)O)N; C1CC1C(C(=O)O)NC(=O)C (CS)NC(=O)CCCC(C(=O)O)N; N[C@@H](CCCC(=O )N[C@@H](CS)C(=O)N[C@H](C1CC1)C(O)=O)C(O )=O; N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C 1CC1)C(O)=O)C(O)=O; O=C(O)C(NC(=O)C(NC(= O)CCCC(C(=O)O)N)CS)C1CC1 |
D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE |
| 19586 | BCW | 0 | C26 H45 N O19 | InChI=1S/C26H45NO19/c1-6- 12(31)15(34)18(37)24(40-6 )44-20-10(5-29)42-23(39)1 1(27-8(3)30)21(20)45-26-2 2(17(36)14(33)9(4-28)43-2 6)46-25-19(38)16(35)13(32 )7(2)41-25/h6-7,9-26,28-2 9,31-39H,4-5H2,1-3H3,(H,2 7,30)/t6-,7-,9+,10+,11+,1 2+,13+,14-,15+,16+,17-,18 -,19-,20+,21+,22+,23-,24- ,25-,26-/m0/s1; OXNGKCPRVRBHPO-RNZSTKBHSA-N |
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@ @H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@H]3[C @@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4 [C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC (=O)C)O)CO)O)O)O; C[CH]1O[CH](O[CH]2[CH] (O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](NC(C) =O)[CH](O)O[CH](CO)[CH]3O[CH]4O[CH](C)[C H](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H] (O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](NC(C) =O)[C@@H](O)O[C@H](CO)[C@H]3O[C@@H]4O[C@ @H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]( O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O1)OC2C(O C(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4 )C)O)O)O)NC(=O)C)O)CO)O)O)O |
6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-(ace tylamino)-2-deoxy-alpha-D-glucopyranose |
| 19587 | BCX DB02780 |
0 | C4 H9 N O2 S | InChI=1S/C4H9NO2S/c5-3(2- 8)1-4(6)7/h3,8H,1-2,5H2,( H,6,7)/t3-/m1/s1; UGPZHAXXEJECMI-GSVOUGTGSA-N |
N[CH](CS)CC(O)=O; O=C(O)CC(N)CS; C([C@H] (CS)N)C(=O)O; C(C(CS)N)C(=O)O; N[C@@H](C S)CC(O)=O |
(3R)-3-amino-4-sulfanylbutanoic acid |
| 19588 | BCY ZINC000033582323 |
0 | C9 H15 N3 O2 | InChI=1S/C9H15N3O2/c1-9(1 0)3-5-11-4-2-7(6-13)12(11 )8(9)14/h6-7H,2-5,10H2,1H 3/t7-,9-/m0/s1; DBXOZYHJFAKQPU-CBAPKCEASA-N |
O=CC2N1C(=O)C(N)(CCN1CC2)C; CC1(CCN2CCC( N2C1=O)C=O)N; C[C@]1(N)CCN2CC[C@@H](C=O) N2C1=O; C[C@@]1(CC[N@@]2CC[C@H](N2C1=O)C =O)N; C[C]1(N)CCN2CC[CH](C=O)N2C1=O |
CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZANONAN-2-ONE |
| 19589 | BCZ CHEMBL139367 DB06614 ZINC000003981610 |
35 | C15 H28 N4 O4 | InChI=1S/C15H28N4O4/c1-4- 8(5-2)12(18-7(3)20)11-10( 19-15(16)17)6-9(13(11)21) 14(22)23/h8-13,21H,4-6H2, 1-3H3,(H,18,20)(H,22,23)( H4,16,17,19)/t9-,10+,11+, 12-,13+/m0/s1; XRQDFNLINLXZLB-CKIKVBCHSA-N |
CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H] 1O)C(=O)O)NC(=N)N)NC(=O)C; CCC(CC)[C@H]( NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N )=N)C(O)=O; CCC(CC)C(C1C(CC(C1O)C(=O)O)N C(=N)N)NC(=O)C; O=C(O)C1CC(NC(=[N@H])N)C (C(NC(=O)C)C(CC)CC)C1O; CCC(CC)[CH](NC(C )=O)[CH]1[CH](O)[CH](C[CH]1NC(N)=N)C(O)= O |
3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID; BCX-1812 |
| 19590 | BD0 ZINC000036966117 |
2 | C22 H23 Cl F2 N2 O3 | InChI=1S/C22H23ClF2N2O3/c 23-17-10-16(19(28)11-20(1 7)29)21(30)27-8-1-2-18(27 )15-5-3-14(4-6-15)12-26-9 -7-22(24,25)13-26/h3-6,10 -11,18,28-29H,1-2,7-9,12- 13H2/t18-/m1/s1; MKPBMJPMGDZEOP-GOSISDBHSA-N |
c1cc(ccc1CN2CCC(C2)(F)F)C3CCCN3C(=O)c4cc (c(cc4O)O)Cl; Oc1cc(O)c(cc1Cl)C(=O)N2CCC [C@@H]2c3ccc(CN4CCC(F)(F)C4)cc3; c1cc(cc c1CN2CCC(C2)(F)F)[C@H]3CCCN3C(=O)c4cc(c( cc4O)O)Cl; Oc1cc(O)c(cc1Cl)C(=O)N2CCC[CH ]2c3ccc(CN4CCC(F)(F)C4)cc3 |
[(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone; 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium |
| 19591 | BD1 ZINC000263621153 |
2 | C7 H10 O3 | InChI=1S/C7H10O3/c8-7-9-5 -3-1-2-4-6(5)10-7/h1-2,5- 8H,3-4H2/t5-,6+,7+; VYBGCFNFGGLKAA-ZMONIFLSSA-N |
C1C=CC[C@@H]2[C@H]1OC(O2)O; O[CH]1O[CH]2 CC=CC[CH]2O1; O[C@@H]1O[C@H]2CC=CC[C@H]2 O1; C1C=CCC2C1OC(O2)O; O1C2CC=CCC2OC1O |
3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE |
| 19592 | BD2 DB01940 ZINC000012501369 |
1 | C27 H26 N2 O6 | InChI=1S/C27H26N2O6/c30-2 0-13-11-18(12-14-20)26(33 )29-22-16-28-15-3-6-24(22 )35-27(34)19-9-7-17(8-10- 19)25(32)21-4-1-2-5-23(21 )31/h1-2,4-5,7-14,22,24,2 8,30-31H,3,6,15-16H2,(H,2 9,33)/t22-,24-/m1/s1; SQLYTJZXRRDERK-ISKFKSNPSA-N |
c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC 3NC(=O)c4ccc(cc4)O)O; O=C(c1ccccc1O)c2cc c(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3; Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O )c3ccc(cc3)C(=O)c4ccccc4O; Oc1ccc(cc1)C( =O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(cc3)C(=O) c4ccccc4O |
3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE; BALANOL ANALOG 2 |
| 19593 | BD3 | 4 | C23 H28 N8 O3 | InChI=1S/C23H28N8O3/c1-23 (2,3)18-12-17(31(4)30-18) 21(33)27-16(20(32)26-9-8- 24)11-14-6-5-7-15(10-14)2 2-29-28-19(13-25)34-22/h5 -8,10,12-13,16,24-25H,9,1 1H2,1-4H3,(H,26,32)(H,27, 33)/b24-8+,25-13-/t16-/m0 /s1; TVWDSIGUOHNHHP-TTWIPJPDSA-N |
[H]/N=C/CNC(=O)[C@H](Cc1cccc(c1)c2nnc(o2 )\C=N/[H])NC(=O)c3cc(nn3C)C(C)(C)C; [H]N =CCNC(=O)C(Cc1cccc(c1)c2nnc(o2)C=N[H])NC (=O)c3cc(nn3C)C(C)(C)C; O=C(NCC=[N@H])C( NC(=O)c1cc(nn1C)C(C)(C)C)Cc3cc(c2nnc(o2) C=[N@H])ccc3; Cn1nc(cc1C(=O)N[C@@H](Cc2c ccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C; Cn1nc(cc1C(=O)N[CH](Cc2cccc(c2)c3oc(C=N )nn3)C(=O)NCC=N)C(C)(C)C |
Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide |
| 19594 | BD4 DB07444 ZINC000034114913 |
1 | C19 H19 N3 O2 | InChI=1S/C19H19N3O2/c1-10 -4-5-13-12(8-10)16-14(22( 13)7-3-6-20)9-11(2)15-17( 16)19(24)21-18(15)23/h4-5 ,8-9H,3,6-7,20H2,1-2H3,(H ,21,23,24); PKPNSCZPIWCHMW-UHFFFAOYSA-N |
Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O )C; Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4 c3c2c1; O=C4c3c2c1cc(ccc1n(c2cc(c3C(=O)N 4)C)CCCN)C |
6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE |
| 19595 | BD5 ZINC000058631348 |
1 | C35 H35 N3 O8 | InChI=1S/C35H35N3O8/c39-2 7-15-11-24(12-16-27)20-30 (38-35(45)46-22-26-9-5-2- 6-10-26)33(42)36-29(19-23 -7-3-1-4-8-23)32(41)37-31 (34(43)44)21-25-13-17-28( 40)18-14-25/h1-18,29-31,3 9-40H,19-22H2,(H,36,42)(H ,37,41)(H,38,45)(H,43,44) /t29-,30+,31-/m0/s1; NYJFXELTSYMIOY-YPKYBTACSA-N |
c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc 2)O)C(=O)O)NC(=O)[C@@H](Cc3ccc(cc3)O)NC( =O)OCc4ccccc4; OC(=O)[CH](Cc1ccc(O)cc1)N C(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3ccc(O) cc3)NC(=O)OCc4ccccc4; O=C(OCc1ccccc1)NC( C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)Cc3c cccc3)Cc4ccc(O)cc4; OC(=O)[C@H](Cc1ccc(O )cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]( Cc3ccc(O)cc3)NC(=O)OCc4ccccc4; c1ccc(cc1 )CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)C( Cc3ccc(cc3)O)NC(=O)OCc4ccccc4 |
N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine |
| 19596 | BD6 CHEMBL1075799 ZINC000049780496 |
1 | C35 H37 N7 O6 | InChI=1S/C35H37N7O6/c1-42 (34(45)30(18-26-20-36-22- 38-26)40-35(46)48-21-24-1 2-6-3-7-13-24)31(16-23-10 -4-2-5-11-23)33(44)39-29( 32(43)41-47)17-25-19-37-2 8-15-9-8-14-27(25)28/h2-1 5,19-20,22,29-31,37,47H,1 6-18,21H2,1H3,(H,36,38)(H ,39,44)(H,40,46)(H,41,43) /t29-,30-,31-/m0/s1; PUYLOEIRYPDFJO-CHQNGUEUSA-N |
CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH ]c3c2cccc3)C(=O)NO)C(=O)[C@H](Cc4cnc[nH] 4)NC(=O)OCc5ccccc5; CN(C(Cc1ccccc1)C(=O) NC(Cc2c[nH]c3c2cccc3)C(=O)NO)C(=O)C(Cc4c nc[nH]4)NC(=O)OCc5ccccc5; O=C(OCc1ccccc1 )NC(C(=O)N(C)C(C(=O)NC(C(=O)NO)Cc3c2cccc c2nc3)Cc4ccccc4)Cc5cncn5; CN([C@@H](Cc1c cccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(= O)NO)C(=O)[C@H](Cc4[nH]cnc4)NC(=O)OCc5cc ccc5; CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2c[ nH]c3ccccc23)C(=O)NO)C(=O)[CH](Cc4[nH]cn c4)NC(=O)OCc5ccccc5 |
N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tryptophanamide |
| 19597 | BD7 CHEMBL1075800 ZINC000049863840 |
1 | C33 H36 N6 O7 | InChI=1S/C33H36N6O7/c1-39 (32(43)28(18-25-19-34-21- 35-25)37-33(44)46-20-24-1 0-6-3-7-11-24)29(17-22-8- 4-2-5-9-22)31(42)36-27(30 (41)38-45)16-23-12-14-26( 40)15-13-23/h2-15,19,21,2 7-29,40,45H,16-18,20H2,1H 3,(H,34,35)(H,36,42)(H,37 ,44)(H,38,41)/t27-,28-,29 -/m0/s1; SEPJJYNYJOZSET-AWCRTANDSA-N |
CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc( cc2)O)C(=O)NO)C(=O)[C@H](Cc3cnc[nH]3)NC( =O)OCc4ccccc4; CN([CH](Cc1ccccc1)C(=O)N[ CH](Cc2ccc(O)cc2)C(=O)NO)C(=O)[CH](Cc3[n H]cnc3)NC(=O)OCc4ccccc4; O=C(NO)C(NC(=O) C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2cncn2)C)C c3ccccc3)Cc4ccc(O)cc4; CN([C@@H](Cc1cccc c1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)C(= O)[C@H](Cc3[nH]cnc3)NC(=O)OCc4ccccc4; CN (C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)N O)C(=O)C(Cc3cnc[nH]3)NC(=O)OCc4ccccc4 |
N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide |
| 19598 | BD8 CHEMBL1075859 ZINC000049778051 |
1 | C43 H57 N7 O5 | InChI=1S/C43H57N7O5/c1-3- 4-5-6-7-8-9-13-19-40(52)4 7-38(29-35-30-44-31-46-35 )42(54)48-37(27-32-16-11- 10-12-17-32)41(53)49-39(2 8-33-20-22-36(51)23-21-33 )43(55)50(2)26-24-34-18-1 4-15-25-45-34/h10-12,14-1 8,20-23,25,30-31,37-39,51 H,3-9,13,19,24,26-29H2,1- 2H3,(H,44,46)(H,47,52)(H, 48,54)(H,49,53)/t37-,38-, 39-/m0/s1; KGRSUMUKTYCXCP-IGMOWHQGSA-N |
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O) N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc 3)O)C(=O)N(C)CCc4ccccn4; CCCCCCCCCCC(=O) NC(Cc1c[nH]cn1)C(=O)NC(Cc2ccccc2)C(=O)NC (Cc3ccc(cc3)O)C(=O)N(C)CCc4ccccn4; CCCCC CCCCCC(=O)N[CH](Cc1c[nH]cn1)C(=O)N[CH](C c2ccccc2)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N( C)CCc4ccccn4; O=C(N(CCc1ncccc1)C)C(NC(=O )C(NC(=O)C(NC(=O)CCCCCCCCCC)Cc2ncnc2)Cc3 ccccc3)Cc4ccc(O)cc4; CCCCCCCCCCC(=O)N[C@ @H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc2ccccc2)C (=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCc4cc ccn4 |
N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-pyridin-2-ylethyl)-L-tyrosinamide |
| 19599 | BD9 CHEMBL1075863 ZINC000049778098 |
1 | C40 H55 N9 O5 | InChI=1S/C40H55N9O5/c1-3- 4-5-6-7-8-9-10-14-37(51)4 6-34(23-31-25-41-27-44-31 )38(52)47-35(24-32-26-42- 28-45-32)39(53)48-36(22-2 9-15-17-33(50)18-16-29)40 (54)49(2)21-19-30-13-11-1 2-20-43-30/h11-13,15-18,2 0,25-28,34-36,50H,3-10,14 ,19,21-24H2,1-2H3,(H,41,4 4)(H,42,45)(H,46,51)(H,47 ,52)(H,48,53)/t34-,35-,36 -/m0/s1; XTWPUBVVNIJMOQ-KVBYWJEESA-N |
CCCCCCCCCCC(=O)N[CH](Cc1[nH]cnc1)C(=O)N[ CH](Cc2c[nH]cn2)C(=O)N[CH](Cc3ccc(O)cc3) C(=O)N(C)CCc4ccccn4; CCCCCCCCCCC(=O)NC(C c1cnc[nH]1)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(C c3ccc(cc3)O)C(=O)N(C)CCc4ccccn4; CCCCCCC CCCC(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H] (Cc2c[nH]cn2)C(=O)N[C@@H](Cc3ccc(O)cc3)C (=O)N(C)CCc4ccccn4; CCCCCCCCCCC(=O)N[C@@ H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc2c[nH]cn2) C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N(C)CCc4c cccn4; O=C(N(CCc1ncccc1)C)C(NC(=O)C(NC(= O)C(NC(=O)CCCCCCCCCC)Cc2cncn2)Cc3ncnc3)C c4ccc(O)cc4 |
N-undecanoyl-L-histidyl-L-histidyl-N-methyl-N-(2-pyridin-2-ylethyl)-L-tyrosinamide |
| 19600 | BDA | 0 | C62 H66 N2 O20 | InChI=1S/C62H64N2O20/c1-2 5-51(67)35(17-41(81-25)83 -39-21-61(77,27(3)65)19-3 3-45(39)59(75)49-47(55(33 )71)53(69)31-9-7-11-37(79 -5)43(31)57(49)73)63-23-2 9-13-15-30(16-14-29)24-64 -36-18-42(82-26(2)52(36)6 8)84-40-22-62(78,28(4)66) 20-34-46(40)60(76)50-48(5 6(34)72)54(70)32-10-8-12- 38(80-6)44(32)58(50)74/h7 -16,25-26,35-36,39-42,51- 52,63-64,67-68,71-72,75-7 8H,17-24H2,1-6H3/p+2/t25- ,26-,35-,36-,39-,40-,41-, 42-,51+,52+,61-,62-/m0/s1; HTOLWQNKVYAHLB-MJSRGEEMSA-P |
CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c 5cccc(c5C4=O)OC)O)(C(=O)C)O)[NH2+]Cc6ccc (cc6)C[NH2+]C7CC(OC(C7O)C)OC8CC(Cc9c8c(c 1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O )O; COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H ](O[C@H]5C[C@H]([NH2+]Cc6ccc(C[NH2+][C@H ]7C[C@@H](O[C@@H](C)[C@H]7O)O[C@H]8C[C@@ ](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(= O)c%10c(O)c89)C(C)=O)cc6)[C@H](O)[C@H](C )O5)c4c(O)c3C(=O)c12)C(C)=O; COc1cccc2C( =O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH]([NH 2+]Cc6ccc(C[NH2+][CH]7C[CH](O[CH](C)[CH] 7O)O[CH]8C[C](O)(Cc9c(O)c%10C(=O)c%11ccc c(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[CH ](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O; C [C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@ @](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC) O)(C(=O)C)O)[NH2+]Cc6ccc(cc6)C[NH2+][C@H ]7C[C@@H](O[C@H]([C@H]7O)C)O[C@H]8C[C@@] (Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O) (C(=O)C)O)O; O=C2c1c(O)c%11c(c(O)c1C(=O) c3cccc(OC)c23)CC(O)(C(=O)C)CC%11OC4OC(C) C(O)C(C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(O )C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c 7c(O)c8CC(O)(C(=O)C)C9)C%10)C |
4-METHYLBENZYL-N-BIS[DAUNOMYCIN]; WP631 |