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# | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
---|---|---|---|---|---|---|
1601 | 1CN CHEMBL71611 DB06891 ZINC000013520197 |
2 | C8 H7 Cl F N5 O4 S3 | InChI=1S/C8H7ClFN5O4S3/c9 -4-1-3(2-5(10)6(4)11)22(1 8,19)15-7-13-14-8(20-7)21 (12,16)17/h1-2H,11H2,(H,1 3,15)(H2,12,16,17); HOLJYLOVIHBQHO-UHFFFAOYSA-N |
O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(F)c(N)c( Cl)c2)N; c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2n nc(s2)S(=O)(=O)N; Nc1c(F)cc(cc1Cl)[S](=O )(=O)Nc2sc(nn2)[S](N)(=O)=O |
5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
1602 | 1CO | 3 | C6 H12 O3 S | InChI=1S/C6H12O3S/c1-6(9, 2-3-10)4-5(7)8/h9-10H,2-4 H2,1H3,(H,7,8)/t6-/m1/s1; MCHPXVGJHBKMNR-ZCFIWIBFSA-N |
C[C](O)(CCS)CC(O)=O; O=C(O)CC(O)(C)CCS; C[C@@](CCS)(CC(=O)O)O; C[C@@](O)(CCS)CC( O)=O; CC(CCS)(CC(=O)O)O |
(3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid |
1603 | 1CP ZINC000004096877 |
3 | C36 H44 N4 O8 | InChI=1S/C36H44N4O8/c1-17 -21(5-9-33(41)42)29-14-26 -19(3)23(7-11-35(45)46)31 (39-26)16-28-20(4)24(8-12 -36(47)48)32(40-28)15-27- 18(2)22(6-10-34(43)44)30( 38-27)13-25(17)37-29/h37- 40H,5-16H2,1-4H3,(H,41,42 )(H,43,44)(H,45,46)(H,47, 48); WIUGGJKHYQIGNH-UHFFFAOYSA-N |
Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2 )c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)= O)c(C)c3CCC(O)=O; Cc1c2[nH]c(c1CCC(=O)O) Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([ nH]5)C2)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C ; O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c 3C)CCC(=O)O)Cc4nc(c(c4C)CCC(=O)O)C5)CCC( =O)O)C)C |
COPROPORPHYRINOGEN I |
1604 | 1CQ CHEMBL1969042 ZINC000063298587 |
1 | C21 H17 N3 O3 | InChI=1S/C21H17N3O3/c25-1 6-7-1-13(2-8-16)19-20(14- 3-9-17(26)10-4-14)23-24-2 1(19)22-15-5-11-18(27)12- 6-15/h1-12,25-27H,(H2,22, 23,24); VIJBEUTVNBPGIU-UHFFFAOYSA-N |
Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)c c4)cc1; c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O )c4ccc(cc4)O)O; Oc4ccc(c1c(c(nn1)Nc2ccc( O)cc2)c3ccc(O)cc3)cc4 |
4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol |
1605 | 1CR | 1 | C74 H74 N10 O18 S | InChI=1S/C74H74N10O18S/c1 -91-61-26-45-21-49-30-66- 63(93-3)28-47(49)22-50-31 -65-62(92-2)27-46(50)20-4 8(45)29-64(61)94-14-17-97 -67-32-51-24-55-36-71(101 -42-58-39-83(80-77-58)12- 9-73(85)86)69(99-19-16-96 -66)34-53(55)25-56-37-72( 102-43-59-40-84(81-78-59) 13-10-74(87)88)68(98-18-1 5-95-65)33-52(56)23-54(51 )35-70(67)100-41-57-38-82 (79-76-57)11-8-44-4-6-60( 7-5-44)103(75,89)90/h4-7, 26-40H,8-25,41-43H2,1-3H3 ,(H,85,86)(H,87,88)(H2,75 ,89,90); SAIYTGCUDKIERP-UHFFFAOYSA-N |
COc1cc2c3cc1OCCOc4cc5c(cc4OCc6cn(nn6)CCc 7ccc(cc7)S(=O)(=O)N)Cc8cc9c(cc8Cc1cc(c(c c1C5)OCc1cn(nn1)CCC(=O)O)OCCOc1cc(c(cc1O C)Cc1cc(c(cc1C3)OC)OCCO9)C2)OCc1cn(nn1)C CC(=O)O; COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc 8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCC Oc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6c c5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%1 2OCc%14cn(CCC(O)=O)nn%14)cc%11OC; O=C(O) CCn1nnc(c1)COc%14cc%13c%12cc%14OCCOc2c(O C)cc6c(c2)Cc7cc(OC)c8OCCOc4cc(c(cc4OCc3n nn(c3)CCC(=O)O)Cc%11cc(OCCOc5c(OC)cc(c(c 5)C6)Cc7c8)c(OCc9nnn(c9)CCc%10ccc(cc%10) S(=O)(=O)N)cc%11C%12)C%13 |
PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-triazol-1-yl)propanoic acid]-cryptophane-A; 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid |
1606 | 1CS CHEMBL1229721 ZINC000000902231 |
5 | C12 H12 Cl N5 O4 S | InChI=1S/C12H12ClN5O4S/c1 -7-14-10(17-12(15-7)22-2) 16-11(19)18-23(20,21)9-6- 4-3-5-8(9)13/h3-6H,1-2H3, (H2,14,15,16,17,18,19); VJYIFXVZLXQVHO-UHFFFAOYSA-N |
Clc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2) C; Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2cccc c2Cl; COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2cc ccc2Cl)n1 |
1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA |
1607 | 1CT ZINC000009184369 |
1 | C15 H13 F3 N O5 P | InChI=1S/C15H13F3NO5P/c16 -15(17,18)10-5-1-2-6-11(1 0)19-14(20)9-24-12-7-3-4- 8-13(12)25(21,22)23/h1-8H ,9H2,(H,19,20)(H2,21,22,2 3); GAFDGQORYPFURN-UHFFFAOYSA-N |
c1ccc(c(c1)C(F)(F)F)NC(=O)COc2ccccc2P(=O )(O)O; O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc c2C(F)(F)F; FC(F)(F)c1ccccc1NC(=O)COc2cc ccc2P(=O)(O)O |
[2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid |
1608 | 1CU | 0 | Cu H2 O | InChI=1/Cu.H2O/h;1H2/q+2; /rCuH2O/c1-2/h2H2/q+2; OTNFTBTWTMXVRF-FFRFHBEEAY |
[OH2][Cu+2]; O|[Cu++] | COPPER ION, 1 WATER COORDINATED |
1609 | 1CV ZINC000263621258 |
2 | C27 H46 N7 O19 P3 S2 | InChI=1S/C27H46N7O19P3S2/ c1-26(2,21(39)24(40)30-5- 4-15(35)29-6-7-58-17(57)9 -27(3,41)8-16(36)37)11-50 -56(47,48)53-55(45,46)49- 10-14-20(52-54(42,43)44)1 9(38)25(51-14)34-13-33-18 -22(28)31-12-32-23(18)34/ h12-14,17,19-21,25,38-39, 41,57H,4-11H2,1-3H3,(H,29 ,35)(H,30,40)(H,36,37)(H, 45,46)(H,47,48)(H2,28,31, 32)(H2,42,43,44)/t14-,17- ,19-,20-,21+,25-,27+/m1/s 1; YDFKRXILVYQATJ-NLYQEGKRSA-N |
O=C(O)CC(O)(C)CC(S)SCCNC(=O)CCNC(=O)C(O) C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c (ncnc12)N)C(O)C3OP(=O)(O)O; C[C@@](C[C@H ](S)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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) O)(CC(=O)O)O; CC(C)(COP(=O)(O)OP(=O)(O)O CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O) C(C(=O)NCCC(=O)NCCSC(CC(C)(CC(=O)O)O)S)O ; C[C](O)(C[CH](S)SCCNC(=O)CCNC(=O)[CH]( O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N) ncnc23)CC(O)=O; C[C@@](O)(C[C@H](S)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]1 O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O |
|
1610 | 1CW CHEMBL1650630 ZINC000000088619 |
1 | C7 H7 N O3 | InChI=1S/C7H7NO3/c8-5-3-1 -2-4(6(5)9)7(10)11/h1-3,9 H,8H2,(H,10,11); IQGMRVWUTCYCST-UHFFFAOYSA-N |
c1cc(c(c(c1)N)O)C(=O)O; Nc1cccc(C(O)=O)c 1O; O=C(O)c1cccc(N)c1O |
3-amino-2-hydroxybenzoic acid |
1611 | 1CX DB06892 ZINC000100034955 |
1 | C15 H12 F3 I N2 O3 | InChI=1S/C15H12F3IN2O3/c1 6-10-3-2-9(15(23)21-24-6- 5-22)14(13(10)18)20-12-4- 1-8(19)7-11(12)17/h1-4,7, 13,22H,5-6H2,(H,21,23)/b2 0-14-/t13-/m1/s1; BDLJJGJCIWWATJ-OOHURIHSSA-N |
Ic2ccc(\N=C1\C(=CC=C(F)C1F)C(=O)NOCCO)c( F)c2; c1cc(c(cc1I)F)N=C2C(C(=CC=C2C(=O)N OCCO)F)F; OCCONC(=O)C1=CC=C(F)[CH](F)C1= Nc2ccc(I)cc2F; OCCONC(=O)C1=CC=C(F)[C@@H ](F)C1=Nc2ccc(I)cc2F |
(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide |
1612 | 1CY CHEMBL747 DB14763 ZINC000000001233 |
19 | C11 H14 Cl N5 | InChI=1S/C11H14ClN5/c1-11 (2)16-9(13)15-10(14)17(11 )8-5-3-7(12)4-6-8/h3-6H,1 -2H3,(H4,13,14,15,16); QMNFFXRFOJIOKZ-UHFFFAOYSA-N |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C; CC1(C) N=C(N)N=C(N)N1c2ccc(Cl)cc2; Clc1ccc(cc1) N2C(=NC(=NC2(C)C)N)N |
1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine; Cycloguanil |
1613 | 1CZ ZINC000206981075 |
2 | C27 H44 N7 O19 P3 S2 | InChI=1S/C27H44N7O19P3S2/ c1-26(2,21(39)24(40)30-5- 4-15(35)29-6-7-58-17(57)9 -27(3,41)8-16(36)37)11-50 -56(47,48)53-55(45,46)49- 10-14-20(52-54(42,43)44)1 9(38)25(51-14)34-13-33-18 -22(28)31-12-32-23(18)34/ h12-14,19-21,25,38-39,41H ,4-11H2,1-3H3,(H,29,35)(H ,30,40)(H,36,37)(H,45,46) (H,47,48)(H2,28,31,32)(H2 ,42,43,44)/t14-,19-,20-,2 1+,25-,27+/m1/s1; JVXXLGZQKQFEOB-VRHQGPGLSA-N |
C[C@](CC(=O)O)(CC(=S)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)O P(=O)(O)O)O)O; C[C](O)(CC(O)=O)CC(=S)SCC NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O) O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P] (O)(O)=O)n2cnc3c(N)ncnc23; C[C@](O)(CC(O )=O)CC(=S)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)nc nc23; O=C(O)CC(O)(C)CC(=S)SCCNC(=O)CCNC( =O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C) (COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c 2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS C(=S)CC(C)(CC(=O)O)O)O |
|
1614 | 1D0 ZINC000098207946 |
6 | C17 H20 N3 O8 P | InChI=1S/C17H20N3O8P/c1-1 0-16(22)12(11(6-18-10)9-2 8-29(25,26)27)7-19-14(17( 23)24)8-20-13-4-2-3-5-15( 13)21/h2-6,20-22H,7-9H2,1 H3,(H,23,24)(H2,25,26,27) /b19-14+; MKNJFLJOSVXALN-XMHGGMMESA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN=C(CNc2ccccc2O) C(O)=O)c1O; O=C(O)/C(=N/Cc1c(cnc(c1O)C)C OP(=O)(O)O)CNc2ccccc2O; Cc1c(c(c(cn1)COP (=O)(O)O)CN=C(CNc2ccccc2O)C(=O)O)O; Cc1c (c(c(cn1)COP(=O)(O)O)C/N=C(\CNc2ccccc2O) /C(=O)O)O |
(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid |
1615 | 1D1 ZINC000095921023 |
1 | C18 H23 N5 O | InChI=1S/C18H23N5O/c1-3-1 4-18(24)22(2)15-11-20-16( 13-9-6-10-19-13)21-17(15) 23(14)12-7-4-5-8-12/h6,9- 12,14,19H,3-5,7-8H2,1-2H3 /t14-/m1/s1; DBHNCRPFJNHKDP-CQSZACIVSA-N |
CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc [nH]4)C; CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C) C1=O)c4[nH]ccc4; CC[CH]1N(C2CCCC2)c3nc(n cc3N(C)C1=O)c4[nH]ccc4; O=C1N(c3cnc(nc3N (C1CC)C2CCCC2)c4cccn4)C; CCC1C(=O)N(c2cn c(nc2N1C3CCCC3)c4ccc[nH]4)C |
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one |
1616 | 1D2 ZINC000058632974 |
2 | C20 H39 N O3 | InChI=1S/C20H39NO3/c1-16- 15-18(21(2)3)19(22)20(23- 16)24-17-13-11-9-7-5-4-6- 8-10-12-14-17/h16-20,22H, 4-15H2,1-3H3/t16-,18+,19- ,20+/m1/s1; KZKWNNFETLOBHX-MDNKFWRPSA-N |
C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CC CCCCCCCCC2)N(C)C; CC1CC(C(C(O1)OC2CCCCCC CCCCC2)O)N(C)C; C[C@@H]1C[C@@H]([C@H]([C @@H](O1)OC2CCCCCCCCCCC2)O)N(C)C; C[CH]1C [CH]([CH](O)[CH](O1)OC2CCCCCCCCCCC2)N(C) C; O(C1CCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C |
CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE |
1617 | 1D4 ZINC000058660870 |
2 | C21 H41 N O3 | InChI=1S/C21H41NO3/c1-17- 16-19(22(2)3)20(23)21(24- 17)25-18-14-12-10-8-6-4-5 -7-9-11-13-15-18/h17-21,2 3H,4-16H2,1-3H3/t17-,19+, 20-,21+/m1/s1; LWQXCAWVTFBYID-PMXSJFBMSA-N |
O(C1CCCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C; C [C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCC CCCCCCCCC2)N(C)C; C[C@@H]1C[C@@H]([C@H]( [C@@H](O1)OC2CCCCCCCCCCCC2)O)N(C)C; CC1C C(C(C(O1)OC2CCCCCCCCCCCC2)O)N(C)C; C[CH] 1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCCC2)N (C)C |
CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE |
1618 | 1D5 ZINC000098207947 |
2 | C21 H13 Br Cl N O5 S2 | InChI=1S/C21H13BrClNO5S2/ c22-11-8-14(30-9-11)18-17 (19(27)13-5-6-15(23)31-13 )20(28)21(29)24(18)12-3-1 -10(2-4-12)7-16(25)26/h1- 6,8-9,18,28H,7H2,(H,25,26 )/t18-/m0/s1; ZEPDKZCYASACCD-SFHVURJKSA-N |
OC(=O)Cc1ccc(cc1)N2[C@@H](c3scc(Br)c3)C( =C(O)C2=O)C(=O)c4sc(Cl)cc4; O=C(C2=C(O)C (=O)N(c1ccc(cc1)CC(=O)O)C2c3scc(Br)c3)c4 sc(Cl)cc4; c1cc(ccc1CC(=O)O)N2C(C(=C(C2= O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br; OC(=O) Cc1ccc(cc1)N2[CH](c3scc(Br)c3)C(=C(O)C2= O)C(=O)c4sc(Cl)cc4; c1cc(ccc1CC(=O)O)N2[ C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(c s4)Br |
(4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid |
1619 | 1D6 ZINC000098207948 |
2 | C27 H20 Cl N O7 | InChI=1S/C27H20ClNO7/c1-1 4-3-2-4-16(9-14)24(32)22- 23(17-11-19(28)26-20(12-1 7)35-13-36-26)29(27(34)25 (22)33)18-7-5-15(6-8-18)1 0-21(30)31/h2-9,11-12,23, 33H,10,13H2,1H3,(H,30,31) /t23-/m0/s1; UREMFAJAZZTMEH-QHCPKHFHSA-N |
Cc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cc4c(c(c 3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O; Cc1cccc(c 1)C(=O)C2=C(O)C(=O)N([CH]2c3cc(Cl)c4OCOc 4c3)c5ccc(CC(O)=O)cc5; Cc1cccc(c1)C(=O)C 2=C(O)C(=O)N([C@H]2c3cc(Cl)c4OCOc4c3)c5c cc(CC(O)=O)cc5; O=C(O)Cc1ccc(cc1)N5C(=O) C(O)=C(C(=O)c2cccc(c2)C)C5c3cc4OCOc4c(Cl )c3; Cc1cccc(c1)C(=O)C2=C(C(=O)N([C@H]2c 3cc4c(c(c3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O |
{4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid |
1620 | 1D8 ZINC000098207949 |
2 | C26 H15 Cl F3 N O7 | InChI=1S/C26H15ClF3NO7/c2 7-17-9-14(10-18-23(17)38- 11-37-18)20-19(21(32)12-3 -1-5-15(7-12)26(28,29)30) 22(33)24(34)31(20)16-6-2- 4-13(8-16)25(35)36/h1-10, 20,33H,11H2,(H,35,36)/t20 -/m0/s1; XYQJDZQSXLXEJQ-FQEVSTJZSA-N |
c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N([C@ H]2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O) O; c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N( C2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O ; OC(=O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4 c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F; FC(F)(F)c1cccc(c1)C(=O)C5=C(O)C(=O)N(c2c c(C(=O)O)ccc2)C5c3cc4OCOc4c(Cl)c3; OC(=O )c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C( =C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F |
3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid |
1621 | 1D9 ZINC000098207950 |
2 | C26 H15 F6 N O5 | InChI=1S/C26H15F6NO5/c27- 25(28,29)16-7-1-4-13(10-1 6)20-19(21(34)14-5-2-8-17 (11-14)26(30,31)32)22(35) 23(36)33(20)18-9-3-6-15(1 2-18)24(37)38/h1-12,20,35 H,(H,37,38)/t20-/m0/s1; MUBQJGQKNOXGPU-FQEVSTJZSA-N |
c1cc(cc(c1)C(F)(F)F)C2C(=C(C(=O)N2c3cccc (c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F; c1 cc(cc(c1)C(F)(F)F)[C@H]2C(=C(C(=O)N2c3cc cc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F; FC(F)(F)c1cccc(c1)C(=O)C3=C(O)C(=O)N(c2c ccc(C(=O)O)c2)C3c4cccc(c4)C(F)(F)F; OC(= O)c1cccc(c1)N2[CH](c3cccc(c3)C(F)(F)F)C( =C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F; OC(=O )c1cccc(c1)N2[C@@H](c3cccc(c3)C(F)(F)F)C (=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F |
3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid |
1622 | 1DA CHEMBL115824 DB04218 ZINC000003814313 |
15 | C11 H14 N4 O4 | InChI=1S/C11H14N4O4/c12-5 -1-2-13-10-7(5)14-4-15(10 )11-9(18)8(17)6(3-16)19-1 1/h1-2,4,6,8-9,11,16-18H, 3H2,(H2,12,13)/t6-,8-,9-, 11-/m1/s1; NVUDDRWKCUAERS-PNHWDRBUSA-N |
Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H]( O)[C@H]3O; n2c1c(N)ccnc1n(c2)C3OC(C(O)C3 O)CO; c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O; c1cnc2c(c1N)ncn2[C@H]3[C@@H]([C@@H]([C@ H](O3)CO)O)O; Nc1ccnc2n(cnc12)[CH]3O[CH] (CO)[CH](O)[CH]3O |
1-DEAZA-ADENOSINE |
1623 | 1DB CHEMBL1208302 DB06893 ZINC000001843748 |
1 | C10 H22 O3 S | InChI=1S/C10H22O3S/c1-2-3 -4-5-6-7-8-9-10-14(11,12) 13/h2-10H2,1H3,(H,11,12,1 3); KVGOXGQSTGQXDD-UHFFFAOYSA-N |
CCCCCCCCCCS(=O)(=O)O; O=S(=O)(O)CCCCCCCC CC; CCCCCCCCCC[S](O)(=O)=O |
1-DECANE-SULFONIC-ACID; DECANE-1-SULFONIC ACID |
1624 | 1DC CHEMBL5027667 ZINC000014095954 |
1 | C18 H18 N4 O2 | InChI=1S/C18H18N4O2/c1-12 (13-8-10-19-11-9-13)20-17 (23)7-6-16-21-15-5-3-2-4- 14(15)18(24)22-16/h2-5,8- 12H,6-7H2,1H3,(H,20,23)(H ,21,22,24)/t12-/m0/s1; WHSYWXUBGUCCCU-LBPRGKRZSA-N |
C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccn cc3; C[C@@H](c1ccncc1)NC(=O)CCC2=Nc3cccc c3C(=O)N2; CC(c1ccncc1)NC(=O)CCC2=Nc3ccc cc3C(=O)N2; C[CH](NC(=O)CCC1=Nc2ccccc2C( =O)N1)c3ccncc3; O=C(NC(c1ccncc1)C)CCC3=N c2c(cccc2)C(=O)N3 |
3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide |
1625 | 1DD CHEMBL1378094 ZINC000000313624 |
4 | C14 H11 F N2 O2 S | InChI=1S/C14H11FN2O2S/c1- 10-16-13-4-2-3-5-14(13)17 (10)20(18,19)12-8-6-11(15 )7-9-12/h2-9H,1H3; SMGZHCSEIBBFEJ-UHFFFAOYSA-N |
Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3; Cc 1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F; Fc1ccc (cc1)S(=O)(=O)n2c3ccccc3nc2C |
1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole |
1626 | 1DE ZINC000098207951 |
2 | C23 H13 Cl2 N O7 S | InChI=1S/C23H13Cl2NO7S/c2 4-13-7-11(8-14-21(13)33-9 -32-14)18-17(19(27)15-4-5 -16(25)34-15)20(28)22(29) 26(18)12-3-1-2-10(6-12)23 (30)31/h1-8,18,28H,9H2,(H ,30,31)/t18-/m0/s1; FYJSIGVCZLLXAT-SFHVURJKSA-N |
c1cc(cc(c1)N2[C@H](C(=C(C2=O)O)C(=O)c3cc c(s3)Cl)c4cc5c(c(c4)Cl)OCO5)C(=O)O; OC(= O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4c3)C(= C(O)C2=O)C(=O)c5sc(Cl)cc5; c1cc(cc(c1)N2 C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc5c(c( c4)Cl)OCO5)C(=O)O; O=C(C2=C(O)C(=O)N(c1c c(C(=O)O)ccc1)C2c4cc3OCOc3c(Cl)c4)c5sc(C l)cc5; OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl) c4OCOc4c3)C(=C(O)C2=O)C(=O)c5sc(Cl)cc5 |
3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid |
1627 | 1DF ZINC000037011453 |
18 | C8 H7 N O6 | InChI=1S/C8H7NO6/c1-15-6- 3-4(8(11)12)2-5(7(6)10)9( 13)14/h2-3,10H,1H3,(H,11, 12); AEDVAGWYAKIOIM-UHFFFAOYSA-N |
[O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O; COc1c c(cc(c1O)[N+]([O-])=O)C(O)=O; COc1cc(cc( c1O)[N+](=O)[O-])C(=O)O |
4-hydroxy-3-methoxy-5-nitrobenzoic acid |
1628 | 1DG ZINC000263620431 |
1 | C27 H33 N8 O18 P3 | InChI=1S/C27H33N8O18P3/c2 8-23-17-25(32-10-31-23)35 (11-33-17)27-22(52-54(41, 42)43)20(38)16(51-27)9-49 -56(46,47)53-55(44,45)48- 8-15-19(37)21(39)26(50-15 )34-6-3-13(14(7-34)24(29) 40)18(36)12-1-4-30-5-2-12 /h1-7,10-11,13,15-16,19-2 2,26-27,37-39H,8-9H2,(H2, 29,40)(H,44,45)(H,46,47)( H2,28,31,32)(H2,41,42,43) /t13-,15-,16-,19-,20-,21- ,22-,26-,27-/m1/s1; FPZCWRGJBUDVSB-MXUAFQDZSA-N |
NC(=O)C1=CN(C=C[CH]1C(=O)c2ccncc2)[CH]3O [CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH] ([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc 56)[CH](O)[CH]3O; c1cnccc1C(=O)C2C=CN(C= C2C(=O)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O CC4C(C(C(O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O) O)O; c1cnccc1C(=O)[C@@H]2C=CN(C=C2C(=O)N )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O )(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@ @H](O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O; NC(=O)C1=CN(C=C[C@H]1C(=O)c2ccncc2)[C@@H ]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@ H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5 cnc6c(N)ncnc56)[C@@H](O)[C@H]3O |
(4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE |
1629 | 1DH CHEMBL2323848 ZINC000017354929 |
2 | C3 H3 Cl N2 S | InChI=1S/C3H3ClN2S/c4-2-1 -6-3(5)7-2/h1H,(H2,5,6); SWQWTDAWUSBMGA-UHFFFAOYSA-N |
Nc1sc(Cl)cn1; c1c(sc(n1)N)Cl; Clc1sc(nc1 )N |
5-chloro-1,3-thiazol-2-amine |
1630 | 1DI CHEMBL1812335 ZINC000072105413 |
1 | C17 H16 Cl2 N2 O | InChI=1S/C17H16Cl2N2O/c18 -14-6-5-11(15(19)8-14)7-1 6(20)17(22)21-9-12-3-1-2- 4-13(12)10-21/h1-6,8,16H, 7,9-10,20H2/t16-/m1/s1; JFWNERIMAUEHNN-MRXNPFEDSA-N |
c1ccc2c(c1)CN(C2)C(=O)C(Cc3ccc(cc3Cl)Cl) N; N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3cccc c3C2; c1ccc2c(c1)CN(C2)C(=O)[C@@H](Cc3cc c(cc3Cl)Cl)N; N[CH](Cc1ccc(Cl)cc1Cl)C(=O )N2Cc3ccccc3C2; Clc1ccc(c(Cl)c1)CC(N)C(= O)N3Cc2ccccc2C3 |
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one |
1631 | 1DJ ZINC000001673125 |
2 | C9 H8 O | InChI=1S/C9H8O/c1-2-9(10) 8-6-4-3-5-7-8/h1,3-7,9-10 H/t9-/m1/s1; UIGLAZDLBZDVBL-SECBINFHSA-N |
C#C[C@H](c1ccccc1)O; O[CH](C#C)c1ccccc1; O[C@H](C#C)c1ccccc1; C#CC(c1ccccc1)O; C (#C)C(O)c1ccccc1 |
(1R)-1-phenylprop-2-yn-1-ol |
1632 | 1DK ZINC000013194886 |
2 | C26 H23 N O5 S | InChI=1S/C26H23NO5S/c1-14 -11-16(3)19(12-15(14)2)23 -22(24(30)20-5-4-10-33-20 )25(31)26(32)27(23)18-8-6 -17(7-9-18)13-21(28)29/h4 -12,23,31H,13H2,1-3H3,(H, 28,29)/t23-/m1/s1; BCVUJQWONQBDJX-HSZRJFAPSA-N |
Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC( =O)O)O)C(=O)c4cccs4)C; Cc1cc(C)c(cc1C)[C @H]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC( O)=O)cc4; O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC (=O)O)C2c3cc(c(cc3C)C)C)c4sccc4; Cc1cc(C )c(cc1C)[CH]2N(C(=O)C(=C2C(=O)c3sccc3)O) c4ccc(CC(O)=O)cc4 |
{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid |
1633 | 1DL ZINC000098207952 |
2 | C23 H16 Br N O5 S | InChI=1S/C23H16BrNO5S/c1- 12-7-8-15(10-16(12)23(29) 30)25-19(17-9-14(24)11-31 -17)18(21(27)22(25)28)20( 26)13-5-3-2-4-6-13/h2-11, 19,27H,1H3,(H,29,30)/t19- /m0/s1; YQDONULRFRLRSB-IBGZPJMESA-N |
Cc1ccc(cc1C(=O)O)N2[C@H](C(=C(C2=O)O)C(= O)c3ccccc3)c4cc(cs4)Br; Cc1ccc(cc1C(O)=O )N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4c cccc4; Cc1ccc(cc1C(=O)O)N2C(C(=C(C2=O)O) C(=O)c3ccccc3)c4cc(cs4)Br; Cc1ccc(cc1C(O )=O)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(= O)c4ccccc4; Brc1cc(sc1)C3N(C(=O)C(O)=C3C (=O)c2ccccc2)c4cc(C(=O)O)c(cc4)C |
5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-methylbenzoic acid |
1634 | 1DM DB04040 ZINC000058632978 |
5 | C24 H36 N4 O11 | InChI=1S/C24H36N4O11/c29- 14-19-20(30)21(31)22(32)2 4(39-19)38-18-10-15(9-17( 11-18)28(34)35)23(33)25-1 6(12-26-1-5-36-6-2-26)13- 27-3-7-37-8-4-27/h9-11,16 ,19-22,24,29-32H,1-8,12-1 4H2,(H,25,33)/t19-,20+,21 +,22-,24+/m1/s1; MCMWCTMAKPQTPI-WGNYYXNJSA-N |
c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C @H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NC(CN3C COCC3)CN4CCOCC4; OC[CH]1O[CH](Oc2cc(cc(c 2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN4CCOC C4)[CH](O)[CH](O)[CH]1O; c1c(cc(cc1[N+]( =O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NC(C N3CCOCC3)CN4CCOCC4; OC[C@H]1O[C@H](Oc2cc (cc(c2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN 4CCOCC4)[C@H](O)[C@@H](O)[C@H]1O; [O-][N +](=O)c4cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O) NC(CN2CCOCC2)CN3CCOCC3)c4 |
N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE |
1635 | 1DN CHEMBL3128016 ZINC000098207953 |
1 | C20 H17 N7 O2 S | InChI=1S/C20H17N7O2S/c1-2 8-15-8-13-14(9-16(15)29-2 )27(18(24-13)19-23-5-6-30 -19)10-3-4-11-12(7-10)25- 20(22)26-17(11)21/h3-9H,1 -2H3,(H4,21,22,25,26); WHHHBZDVDZWFFO-UHFFFAOYSA-N |
COc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1OC )c5sccn5; n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c 3cc4)N)cc(OC)c(OC)c5; COc1cc2c(cc1OC)n(c (n2)c3nccs3)c4ccc5c(c4)nc(nc5N)N |
7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine |
1636 | 1DO CHEMBL24722 DB06894 ZINC000001529403 |
5 | C12 H26 O | InChI=1S/C12H26O/c1-2-3-4 -5-6-7-8-9-10-11-12-13/h1 3H,2-12H2,1H3; LQZZUXJYWNFBMV-UHFFFAOYSA-N |
OCCCCCCCCCCCC; CCCCCCCCCCCCO | 1-DODECANOL |
1637 | 1DP ZINC000058632995 |
0 | C11 H15 N4 O7 P | InChI=1S/C11H15N4O7P/c12- 5-1-2-13-10-7(5)14-4-15(1 0)11-9(17)8(16)6(22-11)3- 21-23(18,19)20/h1-2,4,6,8 -9,11,16-17H,3H2,(H2,12,1 3)(H2,18,19,20)/t6-,8-,9- ,11-/m1/s1; MKNCBTMEOTYSIQ-PNHWDRBUSA-N |
c1cnc2c(c1N)ncn2C3C(C(C(O3)COP(=O)(O)O)O )O; Nc1ccnc2n(cnc12)[CH]3O[CH](CO[P](O)( O)=O)[CH](O)[CH]3O; c1cnc2c(c1N)ncn2[C@H ]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O ; O=P(O)(O)OCC3OC(n2cnc1c(N)ccnc12)C(O)C 3O; Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO[P]( O)(O)=O)[C@@H](O)[C@H]3O |
N1-deaza-adenosine-5'-monophosphate; 3-(5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-b]pyridin-7-amine |
1638 | 1DQ CHEMBL2324236 ZINC000008698428 |
2 | C4 H3 F3 N2 | InChI=1S/C4H3F3N2/c5-4(6, 7)3-1-8-2-9-3/h1-2H,(H,8, 9); DFLGRTIPTPCKPJ-UHFFFAOYSA-N |
FC(F)(F)c1cncn1; c1c([nH]cn1)C(F)(F)F; F C(F)(F)c1[nH]cnc1 |
5-(trifluoromethyl)-1H-imidazole |
1639 | 1DR CHEMBL583972 ZINC000044712566 |
1 | C15 H10 N2 O | InChI=1S/C15H10N2O/c18-8- 9-7-16-14-10(9)5-6-12-11- 3-1-2-4-13(11)17-15(12)14 /h1-8,16-17H; VWNCOFUKBTYAON-UHFFFAOYSA-N |
O=Cc1c[nH]c2c3[nH]c4ccccc4c3ccc12; O=Cc4 c3c(c2nc1c(cccc1)c2cc3)nc4; c1ccc2c(c1)c 3ccc4c(c[nH]c4c3[nH]2)C=O |
1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde |
1640 | 1DS ZINC000098207954 |
4 | C22 H40 O12 | InChI=1S/C22H40O12/c1-2-3 -4-5-6-7-8-9-15(25)31-12- 22(20(30)17(27)14(11-24)3 3-22)34-21-19(29)18(28)16 (26)13(10-23)32-21/h13-14 ,16-21,23-24,26-30H,2-12H 2,1H3/t13-,14-,16-,17+,18 -,19-,20+,21+,22+/m1/s1; DSDLUVQAJPJFTK-AJFJJNJGSA-N |
CCCCCCCCCC(=O)OC[C@]1(O[C@H](CO)[C@H](O) [C@@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@ H](O)[C@H]2O; O=C(OCC2(OC1OC(CO)C(O)C(O) C1O)OC(C(O)C2O)CO)CCCCCCCCC; CCCCCCCCCC( =O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO )O)O)O; CCCCCCCCCC(=O)OC[C@@]1([C@H]([C@ H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]( [C@@H]([C@H](O2)CO)O)O)O; CCCCCCCCCC(=O) OC[C]1(O[CH](CO)[CH](O)[CH]1O)O[CH]2O[CH ](CO)[CH](O)[CH](O)[CH]2O |
1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside |
1641 | 1DT ZINC000095920539 |
1 | C18 H18 N4 O2 | InChI=1S/C18H18N4O2/c1-11 (12-7-8-12)21-18(23)14-9- 19-17-16(14)22-15(10-20-1 7)24-13-5-3-2-4-6-13/h2-6 ,9-12H,7-8H2,1H3,(H,19,20 )(H,21,23)/t11-/m0/s1; TUNBOTWJAARGCJ-NSHDSACASA-N |
C[CH](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12) C4CC4; C[C@@H](C1CC1)NC(=O)c2c[nH]c3c2nc (cn3)Oc4ccccc4; C[C@H](NC(=O)c1c[nH]c2nc c(Oc3ccccc3)nc12)C4CC4; CC(C1CC1)NC(=O)c 2c[nH]c3c2nc(cn3)Oc4ccccc4; O=C(c3c2nc(O c1ccccc1)cnc2nc3)NC(C)C4CC4 |
N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
1642 | 1DU CHEMBL2323546 ZINC000001671842 |
2 | C5 H8 N2 O | InChI=1S/C5H8N2O/c8-5-4-7 -3-1-2-6-7/h1-3,8H,4-5H2; DXFBKDSQMUFYLD-UHFFFAOYSA-N |
OCCn1nccc1; OCCn1cccn1; c1cnn(c1)CCO | 2-(1H-pyrazol-1-yl)ethanol |
1643 | 1DV CHEMBL2323846 ZINC000004693290 |
2 | C5 H5 F3 N2 | InChI=1S/C5H5F3N2/c1-3-2- 4(10-9-3)5(6,7)8/h2H,1H3, (H,9,10); DLCHCAYDSKIFIN-UHFFFAOYSA-N |
Cc1cc(n[nH]1)C(F)(F)F; FC(F)(F)c1nnc(c1) C; Cc1[nH]nc(c1)C(F)(F)F |
5-methyl-3-(trifluoromethyl)-1H-pyrazole |
1644 | 1DW CHEMBL1982591 ZINC000001857510 |
2 | C7 H5 Br O2 | InChI=1S/C7H5BrO2/c8-7-2- 1-6(10)3-5(7)4-9/h1-4,10H; SCRQAWQJSSKCFN-UHFFFAOYSA-N |
c1cc(c(cc1O)C=O)Br; O=Cc1cc(O)ccc1Br; Oc 1ccc(Br)c(C=O)c1 |
2-bromo-5-hydroxybenzaldehyde |
1645 | 1DX CHEMBL5303375 ZINC000003934945 |
4 | C35 H33 F4 N O5 | InChI=1S/C35H33F4NO5/c36- 31-16-17-32(45-23-25-6-8- 26(9-7-25)27-12-14-30(15- 13-27)35(37,38)39)29(21-3 1)18-20-40(19-2-1-3-33(41 )42)22-24-4-10-28(11-5-24 )34(43)44/h4-17,21H,1-3,1 8-20,22-23H2,(H,41,42)(H, 43,44); CRQMDXFUKDWARU-UHFFFAOYSA-N |
OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3c cc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O; c1cc( ccc1CN(CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3 )c4ccc(cc4)C(F)(F)F)F)C(=O)O; c1cc(ccc1C [N@@](CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3) c4ccc(cc4)C(F)(F)F)F)C(=O)O; O=C(O)c1ccc (cc1)CN(CCCCC(=O)O)CCc4cc(F)ccc4OCc3ccc( c2ccc(cc2)C(F)(F)F)cc3 |
4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid |
1646 | 1DY CHEMBL2314698 ZINC000013149824 |
4 | C25 H22 N4 O4 | InChI=1S/C25H22N4O4/c1-33 -21-9-5-4-8-20(21)28-24(3 1)16-10-12-17(13-11-16)26 -23(30)15-14-22-27-19-7-3 -2-6-18(19)25(32)29-22/h2 -13H,14-15H2,1H3,(H,26,30 )(H,28,31)(H,27,29,32); WWKKOAKRYQQEBT-UHFFFAOYSA-N |
COc1ccccc1NC(=O)c2ccc(NC(=O)CCC3=Nc4cccc c4C(=O)N3)cc2; COc1ccccc1NC(=O)c2ccc(cc2 )NC(=O)CCC3=Nc4ccccc4C(=O)N3; O=C(Nc1ccc cc1OC)c2ccc(cc2)NC(=O)CCC4=Nc3c(cccc3)C( =O)N4 |
N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide |
1647 | 1DZ CHEMBL3088227 ZINC000005022756 |
3 | C17 H14 N2 O2 | InChI=1S/C17H14N2O2/c1-12 -6-5-9-14(10-12)19-16(11- 15(18-19)17(20)21)13-7-3- 2-4-8-13/h2-11H,1H3,(H,20 ,21); XDKDJRWOHMIRGN-UHFFFAOYSA-N |
Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O; O=C( O)c2nn(c1cccc(c1)C)c(c2)c3ccccc3; Cc1ccc c(c1)n2c(cc(n2)C(=O)O)c3ccccc3 |
1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid |
1648 | 1E0 ZINC000098207955 |
1 | C18 H19 N5 O3 | InChI=1S/C18H19N5O3/c1-2- 8-26-12-7-6-11-4-3-5-15(1 3(11)9-12)23-10-14(21-18( 20)25)16(22-23)17(19)24/h 3-7,9-10H,2,8H2,1H3,(H2,1 9,24)(H3,20,21,25); HDLCJAZFKRTKGX-UHFFFAOYSA-N |
CCCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O) c2c1; O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc( OCCC)cc3; CCCOc1ccc2cccc(c2c1)n3cc(c(n3) C(=O)N)NC(=O)N |
4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide |
1649 | 1E1 | 0 | C7 H14 N2 O2 | InChI=1S/C7H14N2O2/c8-5(3 -4-1-2-4)6(10)7(9)11/h4-6 ,10H,1-3,8H2,(H2,9,11)/t5 -,6+/m0/s1; NONOXCXVTONWED-NTSWFWBYSA-N |
N[C@@H](CC1CC1)[C@@H](O)C(N)=O; C1CC1CC( C(C(=O)N)O)N; N[CH](CC1CC1)[CH](O)C(N)=O ; C1CC1C[C@@H]([C@H](C(=O)N)O)N; O=C(N)C (O)C(N)CC1CC1 |
(2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide |
1650 | 1E2 ZINC000098207956 |
2 | C11 H20 O11 S | InChI=1S/C11H20O11S/c1-5( 12)20-2-6(13)3-21-11-10(1 6)9(15)8(14)7(22-11)4-23( 17,18)19/h6-11,13-16H,2-4 H2,1H3,(H,17,18,19)/t6-,7 -,8-,9+,10-,11-/m1/s1; GWOURQAWIHLHOD-MPVQUNCYSA-N |
CC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O )O)O; CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H] ([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O; CC (=O)OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O) [CH](O)[CH](O)[CH]1O; CC(=O)OC[C@@H](O)C O[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C @H](O)[C@H]1O; O=S(=O)(O)CC1OC(OCC(O)COC (=O)C)C(O)C(O)C1O |
(2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside |
1651 | 1E3 ZINC000098207957 |
0 | C9 H20 N2 O2 | InChI=1S/C9H20N2O2/c10-7- 5-3-1-2-4-6-8(11)9(12)13/ h8H,1-7,10-11H2,(H,12,13) /t8-/m0/s1; KEBGMMXWUKWKGB-QMMMGPOBSA-N |
NCCCCCCC[CH](N)C(O)=O; O=C(O)C(N)CCCCCCC N; C(CCC[C@@H](C(=O)O)N)CCCN; NCCCCCCC[C @H](N)C(O)=O; C(CCCC(C(=O)O)N)CCCN |
(2S)-2,9-diaminononanoic acid |
1652 | 1E4 CHEMBL2316886 ZINC000095594374 |
8 | C33 H31 Cl F N3 O12 S | InChI=1S/C33H31ClFN3O12S/ c1-48-27-10-26(21(34)9-23 (27)38-28(41)15-51-29-5-3 -17(12-37-29)33(46)47)50- 14-25(40)31(43)30(42)24(3 9)13-49-20-7-18(6-19(35)8 -20)22-4-2-16(11-36-22)32 (44)45/h2-12,24-25,30-31, 39-40,42-43H,13-15H2,1H3, (H,38,41)(H,44,45)(H,46,4 7)/t24-,25-,30-,31-/m1/s1; HTDBANWISVPXTR-KWINWIPXSA-N |
COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl) OC[C@H]([C@H]([C@@H]([C@@H](COc3cc(cc(c3 )F)c4ccc(cn4)C(=O)O)O)O)O)O; COc1cc(OC[C H](O)[CH](O)[CH](O)[CH](O)COc2cc(F)cc(c2 )c3ccc(cn3)C(O)=O)c(Cl)cc1NC(=O)CSc4ccc( cn4)C(O)=O; COc1cc(OC[C@@H](O)[C@@H](O)[ C@H](O)[C@H](O)COc2cc(F)cc(c2)c3ccc(cn3) C(O)=O)c(Cl)cc1NC(=O)CSc4ccc(cn4)C(O)=O; O=C(O)c1ccc(nc1)c4cc(OCC(O)C(O)C(O)C(O) COc2c(Cl)cc(c(OC)c2)NC(=O)CSc3ncc(cc3)C( =O)O)cc(F)c4; COc1cc(c(cc1NC(=O)CSc2ccc( cn2)C(=O)O)Cl)OCC(C(C(C(COc3cc(cc(c3)F)c 4ccc(cn4)C(=O)O)O)O)O)O |
1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol |
1653 | 1E5 CHEMBL2316893 ZINC000095595066 |
8 | C14 H10 F N O5 | InChI=1S/C14H10FNO5/c15-1 0-3-9(4-11(5-10)21-7-13(1 7)18)12-2-1-8(6-16-12)14( 19)20/h1-6H,7H2,(H,17,18) (H,19,20); JGGHMGTXTAKFQV-UHFFFAOYSA-N |
OC(=O)COc1cc(F)cc(c1)c2ccc(cn2)C(O)=O; c 1cc(ncc1C(=O)O)c2cc(cc(c2)F)OCC(=O)O; O= C(O)COc2cc(c1ncc(cc1)C(=O)O)cc(F)c2 |
6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid |
1654 | 1E6 ZINC000095597032 |
8 | C18 H19 Cl N2 O7 S | InChI=1S/C18H19ClN2O7S/c1 -27-15-5-14(28-8-11(23)7- 22)12(19)4-13(15)21-16(24 )9-29-17-3-2-10(6-20-17)1 8(25)26/h2-6,11,22-23H,7- 9H2,1H3,(H,21,24)(H,25,26 )/t11-/m0/s1; JUOFKXYNMCCWAA-NSHDSACASA-N |
COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl) OCC(CO)O; COc1cc(OC[C@@H](O)CO)c(Cl)cc1N C(=O)CSc2ccc(cn2)C(O)=O; Clc1cc(c(OC)cc1 OCC(O)CO)NC(=O)CSc2ncc(cc2)C(=O)O; COc1c c(OC[CH](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2) C(O)=O; COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C( =O)O)Cl)OC[C@H](CO)O |
6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid |
1655 | 1E7 CHEMBL2316891 ZINC000006811569 |
8 | C15 H13 Cl N2 O4 S | InChI=1S/C15H13ClN2O4S/c1 -22-12-4-3-10(16)6-11(12) 18-13(19)8-23-14-5-2-9(7- 17-14)15(20)21/h2-7H,8H2, 1H3,(H,18,19)(H,20,21); XMYZLTXLDRMRAM-UHFFFAOYSA-N |
Clc1cc(c(OC)cc1)NC(=O)CSc2ncc(cc2)C(=O)O ; COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl ; COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O |
6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid |
1656 | 1E8 CHEMBL1873475 DB09053 ZINC000035328014 |
13 | C25 H24 N6 O2 | InChI=1S/C25H24N6O2/c1-2- 21(32)30-14-6-7-18(15-30) 31-25-22(24(26)27-16-28-2 5)23(29-31)17-10-12-20(13 -11-17)33-19-8-4-3-5-9-19 /h2-5,8-13,16,18H,1,6-7,1 4-15H2,(H2,26,27,28)/t18- /m1/s1; XYFPWWZEPKGCCK-GOSISDBHSA-N |
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH ]5CCCN(C5)C(=O)C=C; C=CC(=O)N1CCCC(C1)n2 c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N; n 1c(c2c(nc1)n(nc2c3ccc(cc3)Oc4ccccc4)C5CC CN(C5)C(=O)\C=C)N; C=CC(=O)N1CCC[C@H](C1 )n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N ; Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[ C@@H]5CCCN(C5)C(=O)C=C |
1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one; Imbruvica; PCI-32765 |
1657 | 1E9 CHEMBL2322027 ZINC000150339772 |
1 | C42 H44 Cl N7 O6 S3 | InChI=1S/C42H44ClN7O6S3/c 1-47(2)21-20-33(29-57-35- 9-4-3-5-10-35)44-39-19-17 -36(27-40(39)50(51)52)58( 53,54)45-42-38-18-16-34(2 6-41(38)59(55,56)46-42)49 -24-22-48(23-25-49)28-31- 8-6-7-11-37(31)30-12-14-3 2(43)15-13-30/h3-19,26-27 ,33,44H,20-25,28-29H2,1-2 H3,(H,45,46)/t33-/m1/s1; IXACTXFUQMBZJI-MGBGTMOVSA-N |
CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O -])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(cc c34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7; CN( C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-]) S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN( CC5)Cc6ccccc6c7ccc(cc7)Cl; Clc1ccc(cc1)c 2ccccc2CN7CCN(c3ccc4c(c3)S(=O)(=O)N=C4NS (=O)(=O)c6cc([N+]([O-])=O)c(NC(CCN(C)C)C Sc5ccccc5)cc6)CC7; CN(C)CC[C@H](CSc1cccc c1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3 =N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccc cc6c7ccc(Cl)cc7; CN(C)CC[C@H](CSc1ccccc1 )Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS( =O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7c cc(cc7)Cl |
N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide |
1658 | 1EA CHEMBL2385512 ZINC000095921073 |
1 | C26 H22 F N O3 | InChI=1S/C26H22FNO3/c1-15 (2)19-13-20(16(3)11-25(19 )31-18-7-5-4-6-8-18)24-14 -22(26(29)30)21-12-17(27) 9-10-23(21)28-24/h4-15H,1 -3H3,(H,29,30); KOLKCHJGWGJCTG-UHFFFAOYSA-N |
O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc 2)cc3C)C(C)C; Cc1cc(c(cc1c2cc(c3cc(ccc3n 2)F)C(=O)O)C(C)C)Oc4ccccc4; CC(C)c1cc(c( C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3 |
6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid |
1659 | 1EB CHEMBL3127517 ZINC000004550032 |
2 | C10 H10 N2 O3 | InChI=1S/C10H10N2O3/c13-1 0(7-1-2-7)11-8-3-5-9(6-4- 8)12(14)15/h3-7H,1-2H2,(H ,11,13); PXCMXAOVWGQBSS-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1; c1cc( ccc1NC(=O)C2CC2)[N+](=O)[O-]; O=C(Nc1ccc ([N+]([O-])=O)cc1)C2CC2 |
N-(4-nitrophenyl)cyclopropanecarboxamide |
1660 | 1EC ZINC000206367461 |
5 | C9 H21 B N O6 | InChI=1S/C9H21BNO6/c11-9( 8(13)14,5-3-7-12)4-1-2-6- 10(15,16)17/h12,15-17H,1- 7,11H2,(H,13,14)/q-1/t9-/ m1/s1; NLSMSWJRKXBPCL-SECBINFHSA-N |
N[C@@](CCCO)(CCCC[B-](O)(O)O)C(O)=O; [B- ](CCCCC(CCCO)(C(=O)O)N)(O)(O)O; [B-](CCC C[C@@](CCCO)(C(=O)O)N)(O)(O)O; N[C](CCCO )(CCCC[B-](O)(O)O)C(O)=O; O=C(O)C(N)(CCC C[B-](O)(O)O)CCCO |
[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-) |
1661 | 1ED CHEMBL191426 ZINC000013376427 |
1 | C18 H18 N2 O3 | InChI=1S/C18H18N2O3/c21-1 4-8-6-13(7-9-14)11-16-18( 23)19-15(17(22)20-16)10-1 2-4-2-1-3-5-12/h1-9,15-16 ,21H,10-11H2,(H,19,23)(H, 20,22)/t15-,16-/m0/s1; GRWVBLRIPRGGPD-HOTGVXAUSA-N |
c1ccc(cc1)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3) O; O=C1NC(C(=O)NC1Cc2ccccc2)Cc3ccc(O)cc3 ; c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N2)C c3ccc(cc3)O; Oc1ccc(C[CH]2NC(=O)[CH](Cc3 ccccc3)NC2=O)cc1; Oc1ccc(C[C@@H]2NC(=O)[ C@H](Cc3ccccc3)NC2=O)cc1 |
(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione |
1662 | 1EE ZINC000206367558 |
3 | C13 H28 B N2 O6 | InChI=1S/C13H28BN2O6/c15- 13(12(18)19,5-1-2-7-14(20 ,21)22)6-10-16-8-3-11(17) 4-9-16/h11,17,20-22H,1-10 ,15H2,(H,18,19)/q-1/t13-/ m1/s1; BEHPULZVRPBIEQ-CYBMUJFWSA-N |
N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC 1)C(O)=O; N[C](CCCC[B-](O)(O)O)(CCN1CC[C H](O)CC1)C(O)=O; [B-](CCCC[C@@](CCN1CCC( CC1)O)(C(=O)O)N)(O)(O)O; O=C(O)C(N)(CCN1 CCC(O)CC1)CCCC[B-](O)(O)O; [B-](CCCCC(CC N1CCC(CC1)O)(C(=O)O)N)(O)(O)O |
[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-) |
1663 | 1EF ZINC000095921124 |
1 | C25 H25 N5 O3 | InChI=1S/C25H25N5O3/c1-17 -6-9-20(10-7-17)25(32)26- 15-22-16-30(29-27-22)23(1 4-24(31)28-33)13-18-8-11- 19-4-2-3-5-21(19)12-18/h2 -12,16,23,33H,13-15H2,1H3 ,(H,26,32)(H,28,31)/t23-/ m1/s1; QIIHKUBWBJHTFJ-HSZRJFAPSA-N |
Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](CC(=O) NO)Cc3ccc4ccccc4c3; Cc1ccc(cc1)C(=O)NCc2 cn(nn2)[CH](CC(=O)NO)Cc3ccc4ccccc4c3; Cc 1ccc(cc1)C(=O)NCc2cn(nn2)C(Cc3ccc4ccccc4 c3)CC(=O)NO; Cc1ccc(cc1)C(=O)NCc2cn(nn2) [C@H](Cc3ccc4ccccc4c3)CC(=O)NO; O=C(NO)C C(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3cccc c3cc4 |
N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide |
1664 | 1EG CHEMBL3596585 ZINC000095920936 |
2 | C15 H21 N7 O10 S | InChI=1S/C15H21N7O10S/c16 -5(1-2-7(23)24)12(27)21-3 3(29,30)31-3-6-9(25)10(26 )14(32-6)22-4-18-8-11(22) 19-15(17)20-13(8)28/h4-6, 9-10,14,25-26H,1-3,16H2,( H,21,27)(H,23,24)(H3,17,1 9,20,28)/t5-,6+,9+,10+,14 +/m0/s1; OSXZSDHEDNMZPJ-UFIIOMENSA-N |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO S(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O)NC(= NC2=O)N; O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3 OC(n1cnc2c1NC(=NC2=O)N)C(O)C3O; c1nc2c(n 1C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O) N)O)O)NC(=NC2=O)N; N[C@@H](CCC(O)=O)C(=O )N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@ H]1O)n2cnc3C(=O)N=C(N)Nc23; N[CH](CCC(O) =O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O) [CH]1O)n2cnc3C(=O)N=C(N)Nc23 |
5'-O-(L-alpha-glutamylsulfamoyl)guanosine |
1665 | 1EH CHEMBL5074567 ZINC000095920691 |
2 | C20 H14 Cl N3 O2 S2 | InChI=1S/C20H14ClN3O2S2/c 21-18-8-11(6-7-23-18)10-2 4-20(26)16-5-4-15(27-16)1 2-2-1-3-14-13(12)9-17(28- 14)19(22)25/h1-9H,10H2,(H 2,22,25)(H,24,26); SKAFXNGFXPGQIG-UHFFFAOYSA-N |
NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(C l)c4)c2c1; O=C(c3sc(c2c1c(sc(C(=O)N)c1)c cc2)cc3)NCc4ccnc(Cl)c4; c1cc(c2cc(sc2c1) C(=O)N)c3ccc(s3)C(=O)NCc4ccnc(c4)Cl |
4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide |
1666 | 1EI CHEMBL3596584 ZINC000095920935 |
2 | C15 H20 N6 O10 S | InChI=1S/C15H20N6O10S/c16 -6(1-2-8(22)23)13(26)20-3 2(28,29)30-3-7-10(24)11(2 5)15(31-7)21-5-19-9-12(21 )17-4-18-14(9)27/h4-7,10- 11,15,24-25H,1-3,16H2,(H, 20,26)(H,22,23)(H,17,18,2 7)/t6-,7+,10+,11+,15+/m0/ s1; CVAFSXWGULKSTF-WERHYGNASA-N |
N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H ]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC= Nc23; N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC [CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=N c23; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H]( O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O )N=CNC2=O; O=C(O)CCC(N)C(=O)NS(=O)(=O)OC C3OC(n2cnc1c2N=CNC1=O)C(O)C3O; c1nc2c(n1 C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N )O)O)N=CNC2=O |
5'-O-(L-alpha-glutamylsulfamoyl)inosine |
1667 | 1EJ CHEMBL2407464 ZINC000006829155 |
3 | C17 H9 Cl F N3 O2 S2 | InChI=1S/C17H9ClFN3O2S2/c 18-13-11-6-5-10(7-12(11)2 6-14(13)16(23)24)22-15(20 -21-17(22)25)8-1-3-9(19)4 -2-8/h1-7H,(H,21,25)(H,23 ,24); PNSKQUARDFXFAX-UHFFFAOYSA-N |
OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4ccc(F )cc4; Fc1ccc(cc1)c4nnc(S)n4c3ccc2c(sc(c2 Cl)C(=O)O)c3; c1cc(ccc1c2nnc(n2c3ccc4c(c 3)sc(c4Cl)C(=O)O)S)F |
3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid |
1668 | 1EK CHEMBL2407474 ZINC000001470047 |
2 | C18 H12 Cl N3 O2 S2 | InChI=1S/C18H12ClN3O2S2/c 19-15-12-8-4-5-9-13(12)26 -16(15)17-20-21-18(25-10- 14(23)24)22(17)11-6-2-1-3 -7-11/h1-9H,10H2,(H,23,24 ); GNEUDTMFXMASKC-UHFFFAOYSA-N |
c1ccc(cc1)n2c(nnc2SCC(=O)O)c3c(c4ccccc4s 3)Cl; O=C(O)CSc4nnc(c2sc1ccccc1c2Cl)n4c3 ccccc3; OC(=O)CSc1nnc(n1c2ccccc2)c3sc4cc ccc4c3Cl |
{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
1669 | 1EL ZINC000058631642 |
1 | C17 H14 N2 O2 | InChI=1S/C17H14N2O2/c1-8- 11-5-6-18-17(21)15(11)9(2 )14-12-7-10(20)3-4-13(12) 19-16(8)14/h3-4,6-7,19-20 H,5H2,1-2H3; BYVREUYOPILHPU-UHFFFAOYSA-N |
O=C1N=CCc2c1c(c4c(c2C)nc3ccc(O)cc34)C; C c1c2CC=NC(=O)c2c(C)c3c1[nH]c4ccc(O)cc34; Cc1c2c(c(c3c1[nH]c4c3cc(cc4)O)C)C(=O)N= CC2 |
9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]carbazol-1-one |
1670 | 1EM ZINC000016052175 |
0 | C26 H50 O5 | InChI=1S/C26H50O5/c1-3-5- 7-9-11-12-13-14-15-17-19- 21-26(29)31-24(22-27)23-3 0-25(28)20-18-16-10-8-6-4 -2/h24,27H,3-23H2,1-2H3/t 24-/m0/s1; IHUWMVGHYXVIRN-DEOSSOPVSA-N |
CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCC CC; CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCC CCC; O=C(OC(COC(=O)CCCCCCCC)CO)CCCCCCCCC CCCC; CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(= O)CCCCCCCC |
(1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE |
1671 | 1EN CHEMBL3318965 ZINC000098207959 |
4 | C21 H15 Cl F N3 O | InChI=1S/C21H15ClFN3O/c22 -15-9-7-14(8-10-15)21(11- 12-21)20-25-24-19-18(6-3- 13-26(19)20)27-17-5-2-1-4 -16(17)23/h1-10,13H,11-12 H2; OUNKWLWWQCCPIP-UHFFFAOYSA-N |
Fc1ccccc1Oc2cccn3c2nnc3C4(CC4)c5ccc(Cl)c c5; c1ccc(c(c1)Oc2cccn3c2nnc3C4(CC4)c5cc c(cc5)Cl)F; Clc1ccc(cc1)C5(c4nnc3c(Oc2cc ccc2F)cccn34)CC5 |
3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine |
1672 | 1EO | 4 | C19 H18 F N3 O2 | InChI=1S/C19H18FN3O2/c20- 13-4-1-2-5-14(13)25-15-6- 3-11-23-16(15)21-22-17(23 )18-7-9-19(24,12-18)10-8- 18/h1-6,11,24H,7-10,12H2/ t18-,19+; WEOITARZWXYXSX-KDURUIRLSA-N |
Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3; c1ccc(c(c1)Oc2cccn3c2nnc3C45CCC(C4)(CC5 )O)F; OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5cc ccc5F |
(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol |
1673 | 1EP | 2 | C17 H24 N2 O2 | InChI=1S/C17H24N2O2/c1-11 (2)14-15(20)19(16(21)18-1 4)10-12-6-8-13(9-7-12)17( 3,4)5/h6-9,11,14H,10H2,1- 5H3,(H,18,21)/t14-/m0/s1; CTDZHQXPMZUNNH-AWEZNQCLSA-N |
O=C1N(C(=O)NC1C(C)C)Cc2ccc(cc2)C(C)(C)C; CC(C)[C@H]1C(=O)N(C(=O)N1)Cc2ccc(cc2)C( C)(C)C; CC(C)C1C(=O)N(C(=O)N1)Cc2ccc(cc2 )C(C)(C)C; CC(C)[CH]1NC(=O)N(Cc2ccc(cc2) C(C)(C)C)C1=O; CC(C)[C@@H]1NC(=O)N(Cc2cc c(cc2)C(C)(C)C)C1=O |
(5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione |
1674 | 1EQ CHEMBL3318978 ZINC000098207961 |
4 | C18 H16 Cl N3 | InChI=1S/C18H16ClN3/c19-1 4-7-5-13(6-8-14)18(9-10-1 8)17-21-20-16-15(12-3-4-1 2)2-1-11-22(16)17/h1-2,5- 8,11-12H,3-4,9-10H2; DSIKPABWAOKGSR-UHFFFAOYSA-N |
Clc1ccc(cc1)C5(c3nnc2c(cccn23)C4CC4)CC5; c1cc(c2nnc(n2c1)C3(CC3)c4ccc(cc4)Cl)C5C C5; Clc1ccc(cc1)C2(CC2)c3nnc4n3cccc4C5CC 5 |
3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine |
1675 | 1ER CHEMBL2324312 ZINC000095583003 |
2 | C15 H17 N O | InChI=1S/C15H17NO/c1-15(2 ,3)12-7-4-6-11(10-12)13-8 -5-9-16-14(13)17/h4-10H,1 -3H3,(H,16,17); OCDNGTPNEHVSMA-UHFFFAOYSA-N |
O=C2C(c1cc(ccc1)C(C)(C)C)=CC=CN2; CC(C)( C)c1cccc(c1)C2=CC=CNC2=O |
3-(3-tert-butylphenyl)pyridin-2(1H)-one |
1676 | 1ES CHEMBL3330641 ZINC000000332736 |
1 | C11 H14 N2 | InChI=1S/C11H14N2/c1-13-8 -9(6-7-12)10-4-2-3-5-11(1 0)13/h2-5,8H,6-7,12H2,1H3; CAAGZPJPCKMFBD-UHFFFAOYSA-N |
c1cccc2c1c(cn2C)CCN; Cn1cc(CCN)c2ccccc12 ; Cn1cc(c2c1cccc2)CCN |
2-(1-methyl-1H-indol-3-yl)ethanamine |
1677 | 1ET CHEMBL2326360 ZINC000095582299 |
3 | C23 H29 N5 | InChI=1S/C23H29N5/c1-15-7 -20(27-22(25)9-15)5-3-17- 11-18(13-19(12-17)14-24)4 -6-21-8-16(2)10-23(26)28- 21/h7-13H,3-6,14,24H2,1-2 H3,(H2,25,27)(H2,26,28); JCCJTHWRJDOXTL-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3cc(cc( n3)N)C; Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C )cc(N)n3)c2)c1; n1c(N)cc(cc1CCc2cc(cc(c2 )CN)CCc3nc(N)cc(c3)C)C |
6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine) |
1678 | 1EU ZINC000058631644 |
2 | C17 H17 N5 O2 | InChI=1S/C17H17N5O2/c1-3- 19-17(24)22-16-20-14-8-12 (11-5-4-6-18-9-11)7-13(10 (2)23)15(14)21-16/h4-9H,3 H2,1-2H3,(H3,19,20,21,22, 24); KDHATIBQZJAMKQ-UHFFFAOYSA-N |
CCNC(=O)Nc1[nH]c2cc(cc(c2n1)C(=O)C)c3ccc nc3; CCNC(=O)Nc1[nH]c2cc(cc(C(C)=O)c2n1) c3cccnc3; O=C(c2cc(cc1c2nc(n1)NC(=O)NCC) c3cccnc3)C |
1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea |
1679 | 1EV CHEMBL2326361 ZINC000095584273 |
5 | C23 H25 N5 | InChI=1S/C23H25N5/c1-15-7 -20(27-22(25)9-15)5-3-17- 11-18(13-19(12-17)14-24)4 -6-21-8-16(2)10-23(26)28- 21/h7-13H,3-6H2,1-2H3,(H2 ,25,27)(H2,26,28); IXUSJKAERUMZME-UHFFFAOYSA-N |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc (n3)N)C; N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C) CCc3nc(N)cc(c3)C; Cc1cc(N)nc(CCc2cc(CCc3 cc(C)cc(N)n3)cc(c2)C#N)c1 |
3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile |
1680 | 1EW CHEMBL2326359 ZINC000095582202 |
3 | C25 H33 N5 | InChI=1S/C25H33N5/c1-17-1 2-22(29-24(27)14-17)9-6-1 9-5-7-20(4-3-11-26)21(16- 19)8-10-23-13-18(2)15-25( 28)30-23/h5,7,12-16H,3-4, 6,8-11,26H2,1-2H3,(H2,27, 29)(H2,28,30); KSYDDSWEHNSQGZ-UHFFFAOYSA-N |
Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N) n3)c2)c1; n1c(N)cc(cc1CCc2cc(c(cc2)CCCN) CCc3nc(N)cc(c3)C)C; Cc1cc(nc(c1)N)CCc2cc c(c(c2)CCc3cc(cc(n3)N)C)CCCN |
6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine) |
1681 | 1EX ZINC000033841414 |
1 | C16 H30 O | InChI=1S/C16H30O/c1-2-3-4 -5-6-7-8-9-10-11-12-13-14 -15-16-17/h3-6,17H,2,7-16 H2,1H3/b4-3-,6-5-; GKFQVSXEEVMHMA-OUPQRBNQSA-N |
CC/C=C\C=C/CCCCCCCCCCO; CCC=CC=CCCCCCCCC CCO; CC\C=C/C=C\CCCCCCCCCCO; OCCCCCCCCCC /C=C\C=C/CC |
(11Z,13Z)-hexadeca-11,13-dien-1-ol |
1682 | 1EY ZINC000033953352 |
1 | C16 H28 O | InChI=1S/C16H28O/c1-2-3-4 -5-6-7-8-9-10-11-12-13-14 -15-16-17/h3-6,16H,2,7-15 H2,1H3/b4-3-,6-5-; ZTJGMVSDMQAJPE-OUPQRBNQSA-N |
CC/C=C\C=C/CCCCCCCCCC=O; CCC=CC=CCCCCCCC CCC=O; CC\C=C/C=C\CCCCCCCCCC=O; O=CCCCCC CCCC/C=C\C=C/CC |
(11Z,13Z)-hexadeca-11,13-dienal |
1683 | 1EZ | 1 | C18 H24 N2 O3 S | InChI=1S/C18H24N2O3S/c19- 24(22,23)16-3-1-15(2-4-16 )20-17(21)11-18-8-12-5-13 (9-18)7-14(6-12)10-18/h1- 4,12-14H,5-11H2,(H,20,21) (H2,19,22,23)/t12-,13+,14 -,18-; IOBDJZDMMNHNAM-WXZYKRPKSA-N |
O=S(=O)(N)c1ccc(cc1)NC(=O)CC24CC3CC(CC(C 2)C3)C4; N[S](=O)(=O)c1ccc(NC(=O)CC23CC4 CC(CC(C4)C2)C3)cc1; c1cc(ccc1NC(=O)CC23C C4CC(C2)CC(C4)C3)S(=O)(=O)N |
N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide |
1684 | 1F0 CHEMBL2386346 DB14793 ZINC000096270381 |
1 | C38 H48 Cl2 N4 O4 S | InChI=1S/C38H48Cl2N4O4S/c 1-8-48-33-26-29(36(2,3)4) 14-19-32(33)34-41-37(5,27 -10-15-30(39)16-11-27)38( 6,28-12-17-31(40)18-13-28 )44(34)35(45)43-23-21-42( 22-24-43)20-9-25-49(7,46) 47/h10-19,26H,8-9,20-25H2 ,1-7H3/t37-,38+/m0/s1; QBGKPEROWUKSBK-QPPIDDCLSA-N |
O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2cc c(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5O CC)C(C)(C)C; CCOc1cc(ccc1C2=N[C@@](C)(c3 ccc(Cl)cc3)[C@](C)(N2C(=O)N4CCN(CCC[S](C )(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C; CCOc1 cc(ccc1C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3) CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(c c5)Cl)C(C)(C)C; CCOc1cc(ccc1C2=NC(C(N2C( =O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4) Cl)(C)c5ccc(cc5)Cl)C(C)(C)C; CCOc1cc(ccc 1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2C(=O)N 4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C( C)(C)C |
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone; RO5045337; RG7112 |
1685 | 1F1 CHEMBL1229732 ZINC000000058267 |
13 | C9 H7 N O2 | InChI=1S/C9H7NO2/c11-9(12 )7-2-1-6-3-4-10-8(6)5-7/h 1-5,10H,(H,11,12); GHTDODSYDCPOCW-UHFFFAOYSA-N |
OC(=O)c1ccc2cc[nH]c2c1; O=C(O)c1ccc2c(c1 )ncc2; c1cc(cc2c1cc[nH]2)C(=O)O |
1H-indole-6-carboxylic acid |
1686 | 1F2 CHEMBL2338711 ZINC000095591973 |
0 | C41 H64 N4 O11 | InChI=1S/C41H64N4O11/c1-1 2-30-41(8)34(43-38(49)56- 41)24(4)31(46)22(2)20-40( 7,51-11)35(55-37-32(47)29 (44(9)10)19-23(3)52-37)25 (5)33(26(6)36(48)53-30)54 -39(50)45-18-14-16-28(45) 27-15-13-17-42-21-27/h13, 15,17,21-26,28-30,32-35,3 7,47H,12,14,16,18-20H2,1- 11H3,(H,43,49)/t22-,23-,2 4+,25+,26-,28-,29+,30-,32 -,33+,34-,35-,37+,40-,41- /m1/s1; QMAYKVIDQIRQBR-XPYOOJRRSA-N |
O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)C CC2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC( C(=O)C(C)C5N4)C)C)C)CC)C; CC[CH]1OC(=O)[ CH](C)[CH](OC(=O)N2CCC[CH]2c3cccnc3)[CH] (C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C )[C](C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O [C]15C)OC; CC[C@@H]1[C@@]2([C@@H]([C@H]( C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([ C@H](C(=O)O1)C)OC(=O)N3CCC[C@@H]3c4cccnc 4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C) C)O)(C)OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O) [C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c3cccnc 3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H ]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O) [C@H](C)[C@H]5NC(=O)O[C@]15C)OC; CCC1C2( C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3 CCCC3c4cccnc4)C)OC5C(C(CC(O5)C)N(C)C)O)( C)OC)C)C)NC(=O)O2)C |
(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate |
1687 | 1F3 ZINC000263621345 |
0 | C44 H66 N4 O12 | InChI=1S/C44H66N4O12/c1-1 3-33-44(9)37(46-41(53)60- 44)25(4)34(50)23(2)22-43( 8,55-12)38(59-40-35(51)32 (47(10)11)21-24(3)56-40)2 6(5)36(27(6)39(52)57-33)5 8-42(54)48-20-14-15-31(48 )29-16-18-30(19-17-29)45- 28(7)49/h14,16-20,23-27,3 1-33,35-38,40,51H,13,15,2 1-22H2,1-12H3,(H,45,49)(H ,46,53)/t23-,24-,25+,26+, 27-,31-,32+,33-,35-,36+,3 7-,38-,40+,43-,44-/m1/s1; ZKTKUJCCBJLCJA-RDDSPYQVSA-N |
CC[CH]1OC(=O)[CH](C)[CH](OC(=O)N2C=CC[CH ]2c3ccc(NC(C)=O)cc3)[CH](C)[CH](O[CH]4O[ CH](C)C[CH]([CH]4O)N(C)C)[C](C)(C[CH](C) C(=O)[CH](C)[CH]5NC(=O)O[C]15C)OC; O=C(N c1ccc(cc1)C2N(C=CC2)C(=O)OC4C(C(OC3OC(C) CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C5NC(=O )OC5(C(OC(=O)C4C)CC)C)C)C)C; CCC1C2(C(C( C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3C=CC C3c4ccc(cc4)NC(=O)C)C)OC5C(C(CC(O5)C)N(C )C)O)(C)OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O )[C@H](C)[C@@H](OC(=O)N2C=CC[C@@H]2c3ccc (NC(C)=O)cc3)[C@H](C)[C@@H](O[C@@H]4O[C@ H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@ @H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C) OC; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C @@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C( =O)O1)C)OC(=O)N3C=CC[C@@H]3c4ccc(cc4)NC( =O)C)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N (C)C)O)(C)OC)C)C)NC(=O)O2)C |
(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate |
1688 | 1F4 ZINC000263621120 |
0 | C43 H68 N4 O11 | InChI=1S/C43H68N4O11/c1-1 4-31-43(10)35(45-39(51)58 -43)25(4)32(48)23(2)19-42 (9,53-13)36(57-38-33(49)2 9(46(11)12)18-24(3)54-38) 26(5)34(27(6)37(50)55-31) 56-40(52)47-22-41(7,8)20- 30(47)28-16-15-17-44-21-2 8/h15-17,21,23-27,29-31,3 3-36,38,49H,14,18-20,22H2 ,1-13H3,(H,45,51)/t23-,24 -,25-,26+,27-,29+,30-,31- ,33-,34+,35-,36-,38+,42-, 43-/m1/s1; VHVKUBLHTMYUJJ-KYRVNRAPSA-N |
O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)C C(C)(C)C2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC) (C)CC(C(=O)C(C)C5N4)C)C)C)CC)C; CCC1C2(C (C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3C C(CC3c4cccnc4)(C)C)C)OC5C(C(CC(O5)C)N(C) C)O)(C)OC)C)C)NC(=O)O2)C; CC[CH]1OC(=O)[ CH](C)[CH](OC(=O)N2CC(C)(C)C[CH]2c3cccnc 3)[CH](C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O )N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]5N C(=O)O[C]15C)OC; CC[C@@H]1[C@@]2([C@@H]( [C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([ C@@H]([C@H](C(=O)O1)C)OC(=O)N3CC(C[C@@H] 3c4cccnc4)(C)C)C)O[C@H]5[C@@H]([C@H](C[C @H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C; C C[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C )(C)C[C@@H]2c3cccnc3)[C@H](C)[C@@H](O[C@ @H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@] (C)(C[C@@H](C)C(=O)[C@@H](C)[C@H]5NC(=O) O[C@]15C)OC |
(3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate |
1689 | 1F5 CHEMBL4206466 |
2 | C33 H50 O11 | InChI=1S/C33H50O11/c1-16( 2)18-8-10-30(4)12-20-19(9 -11-32(20,36)15-38-7)17(3 )24(34)26(23(18)30)41-28- 25(35)27-33(22(40-28)13-3 7-6)43-29(42-27)31(5,44-3 3)21-14-39-21/h12,16-17,1 9,21-22,24-29,34-36H,8-11 ,13-15H2,1-7H3/b20-12+/t1 7-,19+,21+,22-,24-,25-,26 -,27-,28-,29+,30-,31+,32+ ,33-/m1/s1; SMQRKTIIIYTOTN-XWJJHAMOSA-N |
COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[ C@@H]\3CC[C@](O)(COC)C\3=C/[C@@]4(C)CCC( =C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15 O[C@@]6(C)[C@@H]7CO7; O4C(C5OC6C(O)C(OC3 C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O )C)OC(C46O5)COC)(C7OC7)C; COC[CH]1O[CH]( O[CH]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3 =C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH ]6O[C]15O[C]6(C)[CH]7CO7; CC1C2CCC(C2=CC 3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5) C(O6)(C)C7CO7)O)C(C)C)C)(COC)O; C[C@@H]1 [C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H] ([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C @H](O4)COC)O[C@H](O5)[C@](O6)(C)[C@@H]7C O7)O)C(C)C)C)(COC)O |
(1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulene-1,5-diol; Cotylenin A |
1690 | 1F6 ZINC000103521869 |
1 | C21 H20 F3 N3 O3 | InChI=1S/C21H20F3N3O3/c1- 26-17-9-8-14(21(22,23)24) 12-18(17)27(15-6-4-3-5-7- 15)20(29)16(19(26)28)13-2 5-10-11-30-2/h3-9,12-13,2 5H,10-11H2,1-2H3/b16-13-; ZVVPSWCRCLQQOH-SSZFMOIBSA-N |
CN1c2ccc(cc2N(C(=O)/C(=C\NCCOC)/C1=O)c3c cccc3)C(F)(F)F; COCCNC=C1C(=O)N(C)c2ccc( cc2N(C1=O)c3ccccc3)C(F)(F)F; COCCN\C=C/1 C(=O)N(C)c2ccc(cc2N(C/1=O)c3ccccc3)C(F)( F)F; CN1c2ccc(cc2N(C(=O)C(=CNCCOC)C1=O)c 3ccccc3)C(F)(F)F; FC(F)(F)c3ccc1c(N(C(=O )/C(C(=O)N1C)=C\NCCOC)c2ccccc2)c3 |
(3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione |
1691 | 1F7 ZINC000098207963 |
17 | C25 H49 N2 O9 P S | InChI=1S/C25H49N2O9PS/c1- 4-5-6-7-8-9-10-11-12-13-2 0(28)18-22(30)38-17-16-26 -21(29)14-15-27-24(32)23( 31)25(2,3)19-36-37(33,34) 35/h20,23,28,31H,4-19H2,1 -3H3,(H,26,29)(H,27,32)(H 2,33,34,35)/t20-,23-/m1/s 1; JYSKQPQRUCZFIQ-NFBKMPQASA-N |
CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C( C)(C)COP(=O)(O)O)O)O; CCCCCCCCCCC[CH](O) CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[ P](O)(O)=O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C )(C)COP(=O)(O)O)CC(O)CCCCCCCCCCC; CCCCCC CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H]( C(C)(C)COP(=O)(O)O)O)O; CCCCCCCCCCC[C@@H ](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C) (C)CO[P](O)(O)=O |
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate |
1692 | 1F8 ZINC000064746495 |
8 | C12 H13 N O2 S | InChI=1S/C12H13NO2S/c1-8- 11(12(14)13-6-7-16)9-4-2- 3-5-10(9)15-8/h2-5,16H,6- 7H2,1H3,(H,13,14); MMIVKJYKVVAJCP-UHFFFAOYSA-N |
O=C(c1c2ccccc2oc1C)NCCS; Cc1c(c2ccccc2o1 )C(=O)NCCS; Cc1oc2ccccc2c1C(=O)NCCS |
2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide |
1693 | 1FA CHEMBL400300 ZINC000028954799 |
2 | C32 H27 F3 N2 O4 S | InChI=1S/C32H27F3N2O4S/c3 3-32(34,35)23-9-6-22(7-10 -23)8-11-25-20-26(19-24(3 6-25)3-2-14-37-15-17-40-1 8-16-37)42-30-13-12-29(41 -21-31(38)39)27-4-1-5-28( 27)30/h6-7,9-10,12-13,19- 20H,1,4-5,14-18,21H2,(H,3 8,39); AKQAEZPFLKFQCZ-UHFFFAOYSA-N |
c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4c cc(c5c4CCC5)OCC(=O)O)C(F)(F)F; OC(=O)COc 1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C #CCN4CCOCC4)c5CCCc15; FC(F)(F)c5ccc(C#Cc 4nc(C#CCN1CCOCC1)cc(Sc2ccc(OCC(=O)O)c3c2 CCC3)c4)cc5 |
[(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUOROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-1H-INDEN- 4-YL)OXY]ACETIC ACID; {7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETHYL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY}-ACETIC ACID |
1694 | 1FB CHEMBL4087915 ZINC000095920978 |
2 | C15 H16 Cl N5 O | InChI=1S/C15H16ClN5O/c1-1 5(2,3)21-13-11(12(17)18-8 -19-13)14(20-21)22-10-6-4 -5-9(16)7-10/h4-8H,1-3H3, (H2,17,18,19); FOCSESRERLFAOP-UHFFFAOYSA-N |
CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13; Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3 ; CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3 )Cl |
1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
1695 | 1FC ZINC000098207964 |
0 | C10 H13 F N3 O9 P | InChI=1S/C10H13FN3O9P/c11 -5-6(15)4(2-22-24(19,20)2 1)23-8(5)14-1-3(9(16)17)7 (12)13-10(14)18/h1,4-6,8, 15H,2H2,(H,16,17)(H2,12,1 3,18)(H2,19,20,21)/t4-,5+ ,6-,8-/m1/s1; RSWNDZRKHUVSHC-BYPJNBLXSA-N |
C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O )F)N)C(=O)O; O=C(O)C=1C(=NC(=O)N(C=1)C2O C(C(O)C2F)COP(=O)(O)O)N; NC1=NC(=O)N(C=C 1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O) [CH]2F; NC1=NC(=O)N(C=C1C(O)=O)[C@@H]2O[ C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F; C1 =C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O 2)COP(=O)(O)O)O)F)N)C(=O)O |
4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid |
1696 | 1FD CHEMBL216733 ZINC000004262263 |
1 | C8 H8 F3 N O | InChI=1S/C8H8F3NO/c9-8(10 ,11)13-7-3-1-6(5-12)2-4-7 /h1-4H,5,12H2; DBGROTRFYBSUTR-UHFFFAOYSA-N |
FC(F)(F)Oc1ccc(cc1)CN; c1cc(ccc1CN)OC(F) (F)F; NCc1ccc(OC(F)(F)F)cc1 |
1-[4-(trifluoromethoxy)phenyl]methanamine |
1697 | 1FE CHEMBL2326884 ZINC000012946092 |
1 | C9 H10 N4 O2 | InChI=1S/C9H10N4O2/c10-4- 8(14)11-5-1-2-6-7(3-5)13- 9(15)12-6/h1-3H,4,10H2,(H ,11,14)(H2,12,13,15); VRPBYMLDIVHQOX-UHFFFAOYSA-N |
c1cc2c(cc1NC(=O)CN)NC(=O)N2; NCC(=O)Nc1c cc2NC(=O)Nc2c1; O=C(Nc1ccc2c(c1)NC(=O)N2 )CN |
N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide |
1698 | 1FF CHEMBL2326886 ZINC000000159056 |
2 | C11 H10 N2 O2 | InChI=1S/C11H10N2O2/c1-13 -10(8-5-3-2-4-6-8)9(7-12- 13)11(14)15/h2-7H,1H3,(H, 14,15); MXGOKNNGBUOAGF-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)O)c2ccccc2; O=C(O)c2c(c1 ccccc1)n(nc2)C; Cn1ncc(C(O)=O)c1c2ccccc2 |
1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid |
1699 | 1FG CHEMBL2326885 ZINC000035413513 |
2 | C21 H22 N4 O2 | InChI=1S/C21H22N4O2/c1-24 (13-19-22-17-10-4-3-9-16( 17)21(27)23-19)14-20(26)2 5-12-6-8-15-7-2-5-11-18(1 5)25/h2-5,7,9-11H,6,8,12- 14H2,1H3,(H,22,23,27); MTDOUFMMCOQZJF-UHFFFAOYSA-N |
O=C1N=C(Nc2ccccc12)CN(C)CC(=O)N4c3ccccc3 CCC4; CN(CC1=NC(=O)c2ccccc2N1)CC(=O)N3CC Cc4c3cccc4; CN(CC(=O)N1CCCc2ccccc12)CC3= NC(=O)c4ccccc4N3 |
2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one |
1700 | 1FH | 2 | C40 H38 Fe N4 O4 | InChI=1S/C40H40N4O4.Fe/c1 -7-26-24(6)39-38(25-12-10 -9-11-13-25)40-27(8-2)21( 3)32(43-40)18-30-22(4)28( 14-16-36(45)46)34(41-30)2 0-35-29(15-17-37(47)48)23 (5)31(42-35)19-33(26)44-3 9;/h7-13,18-20,24,26H,1-2 ,14-17H2,3-6H3,(H4,41,42, 43,44,45,46,47,48);/q;+4/ p-2; QYZKGXFDXHPSJI-UHFFFAOYSA-L |
C[C@@H]1[C@H](C=C)C2=Cc3n4[Fe++][N@@]5C( =CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O) =O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C; C[CH] 1[CH](C=C)C2=Cc3n4[Fe++][N]5C(=CC6=NC(=C c4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C= C)C5=C(c7ccccc7)C1=N2)C; Cc1c2n3c(c1CCC( =O)O)C=C4C(=C(C5=[N]4[Fe+2]36[N]7=C(C(C( C7=C2)C=C)C)C(=C8N6C(=C5)C(=C8C=C)C)c9cc ccc9)C)CCC(=O)O |
12-PHENYLHEME |
1701 | 1FI | 2 | C13 H11 F3 N4 O | InChI=1S/C13H11F3N4O/c14- 13(15,16)9-4-2-1-3-8(9)7- 20-12-10(11(17)21)18-5-6- 19-12/h1-6H,7H2,(H2,17,21 )(H,19,20); RMLXGTUJQFYZEY-UHFFFAOYSA-N |
c1ccc(c(c1)CNc2c(nccn2)C(=O)N)C(F)(F)F; NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F |
3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide |
1702 | 1FJ | 1 | C17 H13 N3 O2 S3 | InChI=1S/C17H13N3O2S3/c1- 8-4-3-5-10(9(8)2)18-16(22 )13-14-19-15(21)12-11(6-7 -24-12)20(14)17(23)25-13/ h3-7H,1-2H3,(H,18,22)(H,1 9,21); OGJLQYYUYMBXNU-UHFFFAOYSA-N |
Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S 2)c1C; Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c( ccs4)N3C(=S)S2 |
~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide |
1703 | 1FK ZINC000095920944 |
1 | C14 H12 N4 O | InChI=1S/C14H12N4O/c1-9(1 9)12-8-11(14-16-4-2-5-17- 14)13-7-10(15)3-6-18(12)1 3/h2-8H,15H2,1H3; PSDYTFPEBOCDIW-UHFFFAOYSA-N |
CC(=O)c1cc(c2n1ccc(c2)N)c3ncccn3; CC(=O) c1cc(c2cc(N)ccn12)c3ncccn3; O=C(c1cc(c2c c(ccn12)N)c3ncccn3)C |
1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone |
1704 | 1FL CHEMBL898 DB00861 ZINC000000020243 |
21 | C13 H8 F2 O3 | InChI=1S/C13H8F2O3/c14-8- 2-3-9(11(15)6-8)7-1-4-12( 16)10(5-7)13(17)18/h1-6,1 6H,(H,17,18); HUPFGZXOMWLGNK-UHFFFAOYSA-N |
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F; c1cc(c(cc 1c2ccc(cc2F)F)C(=O)O)O; O=C(O)c1cc(ccc1O )c2ccc(F)cc2F |
5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID; Diflunisal |
1705 | 1FM CHEMBL1077979 ZINC000014852066 |
3 | C19 H22 O7 | InChI=1S/C19H22O7/c1-11-5 -3-7-14(20)18(23)15(21)8- 4-6-12-9-13(25-2)10-16(22 )17(12)19(24)26-11/h3-4,6 -7,9-11,15,18,21-23H,5,8H 2,1-2H3/b6-4+,7-3-/t11-,1 5-,18+/m0/s1; NEQZWEXWOFPKOT-BYRRXHGESA-N |
O=C1OC(CC=CC(=O)C(O)C(O)CC=Cc2cc(OC)cc(O )c12)C; CC1CC=CC(=O)C(C(CC=Cc2cc(cc(c2C( =O)O1)O)OC)O)O; COc1cc(O)c2C(=O)O[CH](C) CC=CC(=O)[CH](O)[CH](O)CC=Cc2c1; COc1cc( O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[ C@@H](O)C\C=C\c2c1; C[C@H]1C/C=C\C(=O)[C @H]([C@H](C/C=C/c2cc(cc(c2C(=O)O1)O)OC)O )O |
(3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione; (5Z)-7-Oxozeaenol |
1706 | 1FN CHEMBL509101 DB06896 ZINC000020148998 |
3 | C25 H16 F2 N4 O3 | InChI=1S/C25H16F2N4O3/c26 -15-3-6-17(7-4-15)31-13-1 -2-19(25(31)33)24(32)30-1 6-5-8-22(20(27)14-16)34-2 1-10-12-29-23-18(21)9-11- 28-23/h1-14H,(H,28,29)(H, 30,32); OBSFXHDOLBYWRJ-UHFFFAOYSA-N |
Fc1ccc(cc1)N2C=CC=C(C2=O)C(=O)Nc5ccc(Oc3 ccnc4c3ccn4)c(F)c5; Fc1ccc(cc1)N2C=CC=C( C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)C2= O; c1cc(ccc1N2C=CC=C(C2=O)C(=O)Nc3ccc(c( c3)F)Oc4ccnc5c4cc[nH]5)F |
1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide |
1707 | 1FO ZINC000103521901 |
2 | C17 H12 F N O5 | InChI=1S/C17H12FNO5/c18-1 2-3-1-2-10(6-12)16(22)11- 7-13(19-9-11)4-5-14(20)8- 15(21)17(23)24/h1-9,19,21 H,(H,23,24)/b5-4+,15-8-; WQEAOCAOIXLGFY-OQLOTXMNSA-N |
c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C= C(C(=O)O)O; OC(=O)C(/O)=C/C(=O)\C=C\c1[n H]cc(c1)C(=O)c2cccc(F)c2; O=C(c1cc(/C=C/ C(=O)\C=C(/O)C(=O)O)nc1)c2cccc(F)c2; OC( =O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2cccc (F)c2 |
6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid |
1708 | 1FP ZINC000000155418 |
4 | C5 H10 N2 O | InChI=1S/C5H10N2O/c8-5-7- 3-1-6-2-4-7/h5-6H,1-4H2; MSSDTZLYNMFTKN-UHFFFAOYSA-N |
O=CN1CCNCC1; C1CN(CCN1)C=O | piperazine-1-carbaldehyde |
1709 | 1FQ ZINC000103521905 |
2 | C17 H12 F N O5 | InChI=1S/C17H12FNO5/c18-1 2-3-1-10(2-4-12)16(22)11- 7-13(19-9-11)5-6-14(20)8- 15(21)17(23)24/h1-9,19,21 H,(H,23,24)/b6-5+,15-8-; XOINLIFLBUUBGT-RSIRFQHMSA-N |
OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O )c2ccc(F)cc2; OC(=O)C(O)=CC(=O)C=Cc1[nH] cc(c1)C(=O)c2ccc(F)cc2; O=C(c1cc(/C=C/C( =O)\C=C(/O)C(=O)O)nc1)c2ccc(F)cc2; c1cc( ccc1C(=O)c2cc([nH]c2)/C=C/C(=O)/C=C(/C(= O)O)\O)F; c1cc(ccc1C(=O)c2cc([nH]c2)C=CC (=O)C=C(C(=O)O)O)F |
(2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid |
1710 | 1FR CHEMBL490814 DB06897 ZINC000034285229 |
1 | C23 H22 Cl N3 O2 | InChI=1S/C23H22ClN3O2/c1- 15(17-7-3-2-4-8-17)26-22- 13-20-21(14-25-22)29-27-2 3(20)18-10-16(6-5-9-28)11 -19(24)12-18/h2-4,7-8,10- 15,28H,5-6,9H2,1H3,(H,25, 26)/t15-/m0/s1; MMGKIHLBFPJYJL-HNNXBMFYSA-N |
C[C@@H](c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc (c4)Cl)CCCO; CC(c1ccccc1)Nc2cc3c(cn2)onc 3c4cc(cc(c4)Cl)CCCO; C[C@H](Nc1cc2c(onc2 c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4; C[CH](N c1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4cccc c4; Clc4cc(cc(c2noc1cnc(cc12)NC(c3ccccc3 )C)c4)CCCO |
3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol; 3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c]pyridin-3-yl]-phenyl}-propan-1-ol |
1711 | 1FS ZINC000207017887 |
1 | C20 H9 Cl N4 O6 | InChI=1S/C20H9ClN4O6/c21- 14-1-4-19(30-17-5-2-15(24 (26)27)7-12(17)10-22)20(9 -14)31-18-6-3-16(25(28)29 )8-13(18)11-23/h1-9H; FXXUXJLPGCBXLY-UHFFFAOYSA-N |
Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2c cc([N+]([O-])=O)cc2C#N)cc3; [O-][N+](=O) c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O -])=O)c(c1)C#N; c1cc(c(cc1[N+](=O)[O-])C #N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-]) Cl |
2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile) |
1712 | 1FT | 0 | C12 H23 O13 P S | InChI=1S/C12H23O13PS/c13- 1-3-10(7(16)8(17)11(19)24 -3)27-12-9(18)6(15)5(14)4 (25-12)2-23-26(20,21)22/h 3-19H,1-2H2,(H2,20,21,22) /t3-,4+,5-,6+,7-,8-,9-,10 -,11-,12+/m1/s1; XGJJBBUPFWZKFA-GABYZZBISA-N |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H ]1S[C@@H]2O[C@@H](CO[P](O)(O)=O)[C@@H](O )[C@H](O)[C@H]2O; OC[CH]1O[CH](O)[CH](O) [CH](O)[CH]1S[CH]2O[CH](CO[P](O)(O)=O)[C H](O)[CH](O)[CH]2O; C(C1C(C(C(C(O1)O)O)O )SC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O; C([C @@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O) S[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COP (=O)(O)O)O)O)O)O; O=P(O)(O)OCC2OC(SC1C(O C(O)C(O)C1O)CO)C(O)C(O)C2O |
4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D-glucopyranose; thiocellobiose-6P |
1713 | 1FV CHEMBL3605057 ZINC000095641943 |
7 | C26 H36 N6 O2 | InChI=1S/C26H36N6O2/c33-2 5(21-5-2-6-21)28-11-3-10- 27-24-23(20-8-9-20)17-29- 26(31-24)30-22-7-1-4-19(1 6-22)18-32-12-14-34-15-13 -32/h1,4,7,16-17,20-21H,2 -3,5-6,8-15,18H2,(H,28,33 )(H2,27,29,30,31); UKBGBACORPRCGG-UHFFFAOYSA-N |
O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C 4CC4)C5CCC5; c1cc(cc(c1)Nc2ncc(c(n2)NCCC NC(=O)C3CCC3)C4CC4)CN5CCOCC5; O=C(NCCCNc 1nc(ncc1C2CC2)Nc3cc(ccc3)CN4CCOCC4)C5CCC 5 |
N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide; MRT67307 |
1714 | 1FW CHEMBL2346889 ZINC000095604727 |
1 | C20 H21 F N4 O2 S | InChI=1S/C20H21FN4O2S/c21 -14-6-7-16-15(11-14)19(27 )25(12-23-16)17(10-13-4-2 -1-3-5-13)18(26)24-20-22- 8-9-28-20/h6-9,11-13,17H, 1-5,10H2,(H,22,24,26)/t17 -/m0/s1; HETBALZVBPDEQB-KRWDZBQOSA-N |
O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4C CCCC4; Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O )Nc4sccn4)C(=O)c2c1; c1cc2c(cc1F)C(=O)N( C=N2)C(CC3CCCCC3)C(=O)Nc4nccs4; c1cc2c(c c1F)C(=O)N(C=N2)[C@@H](CC3CCCCC3)C(=O)Nc 4nccs4; Fc1ccc2N=CN([CH](CC3CCCCC3)C(=O) Nc4sccn4)C(=O)c2c1 |
(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide |
1715 | 1FX CHEMBL2346899 ZINC000095604119 |
1 | C20 H21 F N4 O3 S | InChI=1S/C20H21FN4O3S/c21 -13-6-7-15-14(11-13)18(27 )25(20(28)23-15)16(10-12- 4-2-1-3-5-12)17(26)24-19- 22-8-9-29-19/h6-9,11-12,1 6H,1-5,10H2,(H,23,28)(H,2 2,24,26)/t16-/m0/s1; FWNYYSSFAUKKJU-INIZCTEOSA-N |
c1cc2c(cc1F)C(=O)N(C(=O)N2)[C@@H](CC3CCC CC3)C(=O)Nc4nccs4; c1cc2c(cc1F)C(=O)N(C( =O)N2)C(CC3CCCCC3)C(=O)Nc4nccs4; Fc1ccc2 NC(=O)N([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C (=O)c2c1; Fc1ccc2NC(=O)N([CH](CC3CCCCC3) C(=O)Nc4sccn4)C(=O)c2c1; O=C(Nc1nccs1)C( N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4 |
(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide |
1716 | 1FY ZINC000095605048 |
1 | C17 H26 N4 O4 S2 | InChI=1S/C17H26N4O4S2/c1- 27(24,25)20-8-9-21(15(22) 12-20)14(11-13-5-3-2-4-6- 13)16(23)19-17-18-7-10-26 -17/h7,10,13-14H,2-6,8-9, 11-12H2,1H3,(H,18,19,23)/ t14-/m0/s1; MCVZXAIMSDHSPP-AWEZNQCLSA-N |
C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O) Nc3sccn3)C(=O)C1; CS(=O)(=O)N1CCN(C(=O)C 1)[C@@H](CC2CCCCC2)C(=O)Nc3nccs3; O=C(Nc 1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCC CC3; C[S](=O)(=O)N1CCN([CH](CC2CCCCC2)C( =O)Nc3sccn3)C(=O)C1; CS(=O)(=O)N1CCN(C(= O)C1)C(CC2CCCCC2)C(=O)Nc3nccs3 |
(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide |
1717 | 1FZ ZINC000013455017 |
47 | C10 H18 N3 O13 P3 | InChI=1S/C10H18N3O13P3/c1 -5-3-13(10(16)11-9(5)15)8 -2-6(14)7(25-8)4-24-27(17 ,18)12-28(19,20)26-29(21, 22)23/h3,6-8,14H,2,4H2,1H 3,(H,11,15,16)(H2,21,22,2 3)(H3,12,17,18,19,20)/t6- ,7+,8+/m0/s1; YRKUYVYMPXAOAT-XLPZGREQSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O; CC1=CN (C(=O)NC1=O)C2CC(C(O2)COP(=O)(NP(=O)(O)O P(=O)(O)O)O)O; CC1=CN([C@H]2C[C@H](O)[C@ @H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O) O2)C(=O)NC1=O; O=P(O)(O)OP(=O)(O)NP(=O)( O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O; CC1= CN([CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O) (=O)O[P](O)(O)=O)O2)C(=O)NC1=O |
5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine |
1718 | 1G0 CHEMBL3651314 |
1 | C22 H20 N4 O2 | InChI=1S/C22H20N4O2/c23-2 1-20-19(25-22(15-12-16(27 )13-15)26(20)11-10-24-21) 14-6-8-18(9-7-14)28-17-4- 2-1-3-5-17/h1-11,15-16,27 H,12-13H2,(H2,23,24)/t15- ,16+; SAFIVUCEBPHLEO-IYBDPMFKSA-N |
Nc1nccn2c(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH ]5C[CH](O)C5; c1ccc(cc1)Oc2ccc(cc2)c3c4c (nccn4c(n3)C5CC(C5)O)N; Nc1nccn2c(nc(c3c cc(Oc4ccccc4)cc3)c12)[C@@H]5C[C@H](O)C5; n1ccn2c(c1N)c(nc2C3CC(O)C3)c5ccc(Oc4ccc cc4)cc5 |
cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol |
1719 | 1G1 | 7 | C33 H49 N7 O5 S | InChI=1S/C33H49N7O5S/c1-2 2(2)17-28(31(41)36-27(15- 16-46(5,44)45)19-25-11-13 -26(21-34)14-12-25)37-32( 42)29(18-23(3)4)38-33(43) 30(39-40-35)20-24-9-7-6-8 -10-24/h6-14,22-23,27-30H ,15-21,34H2,1-5H3,(H,36,4 1)(H,37,42)(H,38,43)/t27- ,28+,29+,30+/m1/s1; JORBDDYVSOOLMV-RYTSNQFKSA-N |
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(= O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N +]=[N-]; CC(C)C[CH](NC(=O)[CH](CC(C)C)NC (=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH ](CC[S](C)(=O)=O)Cc2ccc(CN)cc2; CC(C)C[C @H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cc ccc1)N=[N+]=[N-])C(=O)N[C@H](CC[S](C)(=O )=O)Cc2ccc(CN)cc2; CC(C)C[C@@H](C(=O)N[C @@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1 ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N+]= [N-]; NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC (C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)/N =[N+]=[N-])cc1 |
N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form |
1720 | 1G2 ZINC000098207967 |
0 | C9 H9 N3 O2 | InChI=1S/C9H9N3O2/c10-12- 11-8(9(13)14)6-7-4-2-1-3- 5-7/h1-5,8H,6H2,(H,13,14) /t8-/m0/s1; DIFYSVZHVRAXAV-QMMMGPOBSA-N |
OC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]; c1ccc (cc1)CC(C(=O)O)N=[N+]=[N-]; c1ccc(cc1)C[ C@@H](C(=O)O)N=[N+]=[N-]; OC(=O)[CH](Cc1 ccccc1)N=[N+]=[N-]; O=C(O)C(/N=[N+]=[N-] )Cc1ccccc1 |
(2S)-2-azido-3-phenylpropanoic acid |
1721 | 1G3 ZINC000098207968 |
0 | C12 H20 N2 O2 S | InChI=1S/C12H20N2O2S/c1-1 7(15,16)7-6-12(14)8-10-2- 4-11(9-13)5-3-10/h2-5,12H ,6-9,13-14H2,1H3/t12-/m1/ s1; NGUYQCSWTZIAFK-GFCCVEGCSA-N |
C[S](=O)(=O)CC[C@@H](N)Cc1ccc(CN)cc1; O= S(=O)(C)CCC(N)Cc1ccc(cc1)CN; CS(=O)(=O)C CC(Cc1ccc(cc1)CN)N; CS(=O)(=O)CC[C@H](Cc 1ccc(cc1)CN)N; C[S](=O)(=O)CC[CH](N)Cc1c cc(CN)cc1 |
(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine |
1722 | 1G4 ZINC000095920741 |
1 | C18 H20 N2 O3 | InChI=1S/C18H20N2O3/c21-1 5-5-1-12(2-6-15)9-14-11-1 9-17(18(23)20-14)10-13-3- 7-16(22)8-4-13/h1-8,14,17 ,19,21-22H,9-11H2,(H,20,2 3)/t14-,17-/m0/s1; WZUSPDRVLVOBKD-YOEHRIQHSA-N |
c1cc(ccc1CC2CNC(C(=O)N2)Cc3ccc(cc3)O)O; O=C2NC(Cc1ccc(O)cc1)CNC2Cc3ccc(O)cc3; Oc 1ccc(C[C@H]2CN[C@@H](Cc3ccc(O)cc3)C(=O)N 2)cc1; c1cc(ccc1C[C@H]2CN[C@H](C(=O)N2)C c3ccc(cc3)O)O; Oc1ccc(C[CH]2CN[CH](Cc3cc c(O)cc3)C(=O)N2)cc1 |
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one |
1723 | 1G5 ZINC000098207969 |
7 | C28 H40 N4 O7 S | InChI=1S/C28H40N4O7S/c1-1 7(2)25(32-26(35)22-6-5-7- 24(34)18(22)3)28(37)31-23 (16-33)27(36)30-21(12-13- 40(4,38)39)14-19-8-10-20( 15-29)11-9-19/h5-11,17,21 ,23,25,33-34H,12-16,29H2, 1-4H3,(H,30,36)(H,31,37)( H,32,35)/t21-,23+,25+/m1/ s1; OCEOTFNCOHQGQA-VTZPFEBOSA-N |
CC(C)[C@H](NC(=O)c1cccc(O)c1C)C(=O)N[C@@ H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc( CN)cc2; O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC (=O)c1cccc(O)c1C)C(C)C)CO)Cc2ccc(cc2)CN; Cc1c(cccc1O)C(=O)NC(C(C)C)C(=O)NC(CO)C( =O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN; Cc1c(c ccc1O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO )C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN; CC(C)[CH](NC(=O)c1cccc(O)c1C)C(=O)N[CH] (CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN) cc2 |
HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form |
1724 | 1G6 | 8 | C37 H50 N8 O5 S | InChI=1S/C37H50N8O5S/c1-2 5(2)19-32(35(46)41-31(17- 18-51(3,49)50)20-27-9-13- 29(23-38)14-10-27)42-36(4 7)33(21-28-11-15-30(24-39 )16-12-28)43-37(48)34(44- 45-40)22-26-7-5-4-6-8-26/ h4-16,25,31-34H,17-24,38- 39H2,1-3H3,(H,41,46)(H,42 ,47)(H,43,48)/t31-,32+,33 -,34+/m1/s1; QRQMUCDZCOVIHS-ITHRCTNCSA-N |
NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)N C(=O)C(Cc2ccc(CN)cc2)NC(=O)C(Cc2ccccc2)\ N=[N+]=[N-])cc1; CC(C)C[C@@H](C(=O)N[C@H ](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@@H ](Cc2ccc(cc2)CN)NC(=O)[C@H](Cc3ccccc3)N= [N+]=[N-]; CC(C)C[CH](NC(=O)[CH](Cc1ccc( CN)cc1)NC(=O)[CH](Cc2ccccc2)N=[N+]=[N-]) C(=O)N[CH](CC[S](C)(=O)=O)Cc3ccc(CN)cc3; CC(C)CC(C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1 )CN)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)C(Cc3ccc cc3)N=[N+]=[N-]; CC(C)C[C@H](NC(=O)[C@@H ](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc2ccccc2)N= [N+]=[N-])C(=O)N[C@H](CC[S](C)(=O)=O)Cc3 ccc(CN)cc3 |
N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form |
1725 | 1G7 ZINC000095920740 |
1 | C18 H18 N2 O5 | InChI=1S/C18H18N2O5/c21-1 2-4-1-10(2-5-12)7-13-17(2 4)20-14(18(25)19-13)8-11- 3-6-15(22)16(23)9-11/h1-6 ,9,13-14,21-23H,7-8H2,(H, 19,25)(H,20,24)/t13-,14-/ m0/s1; OCFXXSJPAMPFJD-KBPBESRZSA-N |
O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O) cc3; c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc( c(c3)O)O)O; Oc1ccc(C[C@@H]2NC(=O)[C@H](C c3ccc(O)c(O)c3)NC2=O)cc1; Oc1ccc(C[CH]2N C(=O)[CH](Cc3ccc(O)c(O)c3)NC2=O)cc1; c1c c(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc( c(c3)O)O)O |
(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione |
1726 | 1G8 ZINC000071257747 |
0 | C10 H14 N2 O2 | InChI=1S/C10H14N2O2/c11-6 -8-3-1-7(2-4-8)5-9(12)10( 13)14/h1-4,9H,5-6,11-12H2 ,(H,13,14)/t9-/m1/s1; GNVNKFUEUXUWDV-SECBINFHSA-N |
c1cc(ccc1CC(C(=O)O)N)CN; NCc1ccc(C[C@@H] (N)C(O)=O)cc1; NCc1ccc(C[CH](N)C(O)=O)cc 1; c1cc(ccc1C[C@H](C(=O)O)N)CN; O=C(O)C( N)Cc1ccc(cc1)CN |
4-(aminomethyl)-D-phenylalanine |
1727 | 1G9 ZINC000014444078 |
1 | C12 H14 N2 O3 | InChI=1S/C12H14N2O3/c1-7- 11(16)14-10(12(17)13-7)6- 8-2-4-9(15)5-3-8/h2-5,7,1 0,15H,6H2,1H3,(H,13,17)(H ,14,16)/t7-,10-/m0/s1; MFUNIDMQFPXVGU-XVKPBYJWSA-N |
CC1C(=O)NC(C(=O)N1)Cc2ccc(cc2)O; C[C@H]1 C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O; C[C@@H ]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O; C[CH]1 NC(=O)[CH](Cc2ccc(O)cc2)NC1=O; O=C1NC(C( =O)NC1C)Cc2ccc(O)cc2 |
(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione |
1728 | 1GA ZINC000263620931 |
2 | C16 H21 N | InChI=1S/C16H21N/c1-13-4- 3-5-14(2)12-17-16-10-8-15 (7-6-13)9-11-16/h5-6,8-11 ,17H,3-4,7,12H2,1-2H3/b13 -6?,14-5+; QEYKICLOTYFCMW-QEKYNVLXSA-N |
CC1=CCc2ccc(cc2)NC/C(=C/CC1)/C; CC1=CCc2 ccc(cc2)NCC(=CCC1)C; C2=C(CCC=C(CNc1ccc( cc1)C2)C)C; CC1=CCc2ccc(NCC(=CCC1)C)cc2; C\C1=C/Cc2ccc(NC\C(=C\CC1)C)cc2 |
Geraniline; (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13),4,8,11,14-pentaene |
1729 | 1GB CHEMBL191476 ZINC000004899565 |
1 | C20 H19 N3 O3 | InChI=1S/C20H19N3O3/c24-1 4-7-5-12(6-8-14)9-17-19(2 5)23-18(20(26)22-17)10-13 -11-21-16-4-2-1-3-15(13)1 6/h1-8,11,17-18,21,24H,9- 10H2,(H,22,26)(H,23,25)/t 17-,18-/m0/s1; ZJDMXAAEAVGGSK-ROUUACIJSA-N |
c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)C c4ccc(cc4)O; c1ccc2c(c1)c(c[nH]2)C[C@H]3 C(=O)N[C@H](C(=O)N3)Cc4ccc(cc4)O; Oc1ccc (C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)N C2=O)cc1; O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc 3cnc4ccccc34; Oc1ccc(C[CH]2NC(=O)[CH](Cc 3c[nH]c4ccccc34)NC2=O)cc1 |
(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione |
1730 | 1GC CHEMBL1162300 ZINC000040953629 |
7 | C11 H18 N5 O12 P3 | InChI=1S/C11H18N5O12P3/c1 2-11-14-9-8(10(18)15-11)1 3-3-16(9)7-1-5(17)6(27-7) 2-26-29(19,20)4-30(21,22) 28-31(23,24)25/h3,5-7,17H ,1-2,4H2,(H,19,20)(H,21,2 2)(H2,23,24,25)(H3,12,14, 15,18)/t5-,6+,7+/m0/s1; JTBKCZGNQPBEJY-RRKCRQDMSA-N |
c1nc2c(n1C3CC(C(O3)COP(=O)(CP(=O)(O)OP(= O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3C [C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O) OP(=O)(O)O)O)O)N=C(NC2=O)N; O=P(O)(O)OP( =O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1= O)CC3O; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH]( O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O) =O)O3; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H] (O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O) (O)=O)O3 |
2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine |
1731 | 1GD CHEMBL574783 ZINC000006864120 |
1 | C15 H16 N2 O3 S | InChI=1S/C15H16N2O3S/c16- 21(19,20)14-8-6-13(7-9-14 )11-17-15(18)10-12-4-2-1- 3-5-12/h1-9H,10-11H2,(H,1 7,18)(H2,16,19,20); FTDLZZRRCJRQAA-UHFFFAOYSA-N |
O=S(=O)(N)c1ccc(cc1)CNC(=O)Cc2ccccc2; N[ S](=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1; c1 ccc(cc1)CC(=O)NCc2ccc(cc2)S(=O)(=O)N |
2-phenyl-N-(4-sulfamoylbenzyl)acetamide |
1732 | 1GE CHEMBL2409314 ZINC000014210440 |
1 | C31 H27 N3 O4 | InChI=1S/C31H27N3O4/c1-38 -27-15-22(21(14-26(27)35) 16-6-8-17(9-7-16)31(36)37 )29-24-12-18-4-2-3-5-20(1 8)28(24)23-13-19(30(32)33 )10-11-25(23)34-29/h2-11, 13-15,24,28-29,34-35H,12H 2,1H3,(H3,32,33)(H,36,37) /t24-,28-,29+/m1/s1; UZOHOGNUODEPEP-USOMCTOXSA-N |
COc1cc([CH]2Nc3ccc(cc3[CH]4[CH]2Cc5ccccc 45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O; COc1c c(c(cc1O)c2ccc(cc2)C(=O)O)C3C4Cc5ccccc5C 4c6cc(ccc6N3)C(=N)N; O=C(O)c1ccc(cc1)c2c c(O)c(OC)cc2C6Nc3ccc(C(=[N@H])N)cc3C5c4c cccc4CC56; COc1cc([C@@H]2Nc3ccc(cc3[C@@H ]4[C@H]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(c c6)C(O)=O; [H]/N=C(\c1ccc2c(c1)[C@H]3c4c cccc4C[C@H]3[C@@H](N2)c5cc(c(cc5c6ccc(cc 6)C(=O)O)O)OC)/N |
2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid |
1733 | 1GF CHEMBL4877677 |
2 | C35 H33 F O8 | InChI=1S/C35H33FO8/c1-20( 2)8-13-24-30-26(18-28(33( 24)40-5)42-19-21-9-11-22( 36)12-10-21)43-27-17-25-2 3(14-15-35(3,4)44-25)34(3 1(27)32(30)39)41-16-6-7-2 9(37)38/h6-12,14-15,17-18 H,13,16,19H2,1-5H3,(H,37, 38)/b7-6-; OVSHRJGAYOZGQR-SREVYHEPSA-N |
CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5 c(c(c4C2=O)OCC=CC(=O)O)C=CC(O5)(C)C)C; C C(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c (c(c4C2=O)OC/C=C\C(=O)O)C=CC(O5)(C)C)C; COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc( F)cc4)cc5OC(C)(C)C=Cc5c3OC\C=C/C(O)=O; C Oc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F )cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O |
(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid |
1734 | 1GG CHEMBL2334324 ZINC000036413213 |
1 | C24 H31 Cl N6 O2 | InChI=1S/C24H31ClN6O2/c1- 3-24(4-2)12-17(22(32)28-1 3-14-8-10-15(11-9-14)20(2 6)27)31-18(24)19(25)30-21 (23(31)33)29-16-6-5-7-16/ h8-11,16-17H,3-7,12-13H2, 1-2H3,(H3,26,27)(H,28,32) (H,29,30)/t17-/m0/s1; PSBXYQNRXKCBMB-KRWDZBQOSA-N |
CCC1(CC)C[CH](N2C(=O)C(=NC(=C12)Cl)NC3CC C3)C(=O)NCc4ccc(cc4)C(N)=N; O=C1C(=NC(Cl )=C3N1C(C(=O)NCc2ccc(C(=[N@H])N)cc2)CC3( CC)CC)NC4CCC4; [H]/N=C(/c1ccc(cc1)CNC(=O )C2CC(C3=C(N=C(C(=O)N23)NC4CCC4)Cl)(CC)C C)\N; CCC1(CC(N2C1=C(N=C(C2=O)NC3CCC3)Cl )C(=O)NCc4ccc(cc4)C(=N)N)CC; CCC1(CC)C[C @H](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NC c4ccc(cc4)C(N)=N |
(6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide |
1735 | 1GH CHEMBL2017291 ZINC000073069302 |
6 | C23 H21 N5 O3 | InChI=1S/C23H21N5O3/c1-12 -21(14(3)31-27-12)16-9-18 -15(10-20(16)30-4)22-19(1 1-25-18)26-23(29)28(22)13 (2)17-7-5-6-8-24-17/h5-11 ,13H,1-4H3,(H,26,29)/t13- /m1/s1; VUVUVNZRUGEAHB-CYBMUJFWSA-N |
Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O) N4C(C)c5ccccn5; Cc1c(c(on1)C)c2cc3c(cc2O C)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5; COc1 cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([C@H](C) c5ccccn5)c24; COc1cc2c(cc1c3c(C)onc3C)nc c4NC(=O)N([CH](C)c5ccccn5)c24; O=C3Nc2cn c1cc(c(OC)cc1c2N3C(c4ncccc4)C)c5c(onc5C) C |
7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE |
1736 | 1GI CHEMBL5084175 |
3 | C26 H22 Cl N5 O2 S | InChI=1S/C26H22ClN5O2S/c1 -14(16-4-5-16)28-22-21-23 (30-24(29-22)26(33)34)31- 25(18-6-9-20-17(12-18)10- 11-35-20)32(21)13-15-2-7- 19(27)8-3-15/h2-3,6-12,14 ,16H,4-5,13H2,1H3,(H,33,3 4)(H,28,29,30)/t14-/m1/s1; VYDVBUHEXZQWED-CQSZACIVSA-N |
C[C@@H](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12) c4ccc5sccc5c4)C(O)=O)C6CC6; CC(C1CC1)Nc2 c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)n c(n2)C(=O)O; C[C@H](C1CC1)Nc2c3c(nc(n3Cc 4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O ; O=C(O)c1nc2nc(c3cc4ccsc4cc3)n(Cc3ccc(C l)cc3)c2c(NC(C)C2CC2)n1; C[CH](Nc1nc(nc2 nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O )=O)C6CC6 |
8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid |
1737 | 1GJ | 2 | C21 H15 F3 N2 O2 | InChI=1S/C21H15F3N2O2/c22 -21(23,24)17-8-4-7-16-19( 17)25-26(12-13-5-2-1-3-6- 13)20(16)15-10-9-14(27)11 -18(15)28/h1-11,27-28H,12 H2; HVRNTWAUEFENJE-UHFFFAOYSA-N |
Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C( F)(F)F; c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)( F)F)c4ccc(cc4O)O; FC(F)(F)c2cccc3c(c1ccc (O)cc1O)n(nc23)Cc4ccccc4 |
4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol |
1738 | 1GK CHEMBL1171204 ZINC000001403973 |
1 | C18 H16 N2 O3 | InChI=1S/C18H16N2O3/c1-12 -5-2-3-7-15(12)17(21)13-9 -16(19-10-13)18(22)20-11- 14-6-4-8-23-14/h2-10,19H, 11H2,1H3,(H,20,22); UTEGJWUIPAWNBB-UHFFFAOYSA-N |
O=C(NCc1occc1)c3cc(C(=O)c2ccccc2C)cn3; C c1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3; Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc 3 |
N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide |
1739 | 1GL | 0 | C7 H14 O4 | InChI=1S/C7H14O4/c1-4-7(1 0-2)5(8)3-6(9)11-4/h4-9H, 3H2,1-2H3/t4-,5-,6+,7+/m1 /s1; CDRBUGSWTNDUSM-JWXFUTCRSA-N |
CO[CH]1[CH](C)O[CH](O)C[CH]1O; CC1C(C(CC (O1)O)O)OC; C[C@@H]1[C@@H]([C@@H](C[C@H] (O1)O)O)OC; O(C1C(OC(O)CC1O)C)C; CO[C@H] 1[C@@H](C)O[C@H](O)C[C@H]1O |
2,6-dideoxy-4-O-methyl-alpha-D-galactopyranose; 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE; 2-deoxy-4-O-methyl-alpha-D-fucopyranose; 2,6-dideoxy-4-O-methyl-alpha-D-galactose; 2,6-dideoxy-4-O-methyl-D-galactose; 2,6-dideoxy-4-O-methyl-galactose |
1740 | 1GM | 2 | C16 H13 F3 N2 O2 | InChI=1S/C16H13F3N2O2/c1- 2-21-15(10-7-6-9(22)8-13( 10)23)11-4-3-5-12(14(11)2 0-21)16(17,18)19/h3-8,22- 23H,2H2,1H3; KBGLTSFNAOPVIO-UHFFFAOYSA-N |
FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC; CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O ; CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O |
4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol |
1741 | 1GN DB02678 ZINC000003861073 |
11 | C6 H13 N O5 | InChI=1S/C6H13NO5/c7-3-5( 10)4(9)2(1-8)12-6(3)11/h2 -6,8-11H,1,7H2/t2-,3-,4+, 5-,6-/m1/s1; MSWZFWKMSRAUBD-VFUOTHLCSA-N |
N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1 O; N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O; C(C1C(C(C(C(O1)O)N)O)O)O; C([C@@H]1[C@@H ]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O; OC1C (O)C(OC(O)C1N)CO |
2-amino-2-deoxy-beta-D-galactopyranose; beta-D-galactosamine; 2-amino-2-deoxy-beta-D-galactose; 2-amino-2-deoxy-D-galactose; 2-amino-2-deoxy-galactose; 2-DEOXY-2-AMINOGALACTOSE |
1742 | 1GO CHEMBL574780 ZINC000045288012 |
1 | C8 H8 N4 O3 S3 | InChI=1S/C8H8N4O3S3/c9-18 (14,15)8-12-11-7(17-8)10- 6(13)4-5-2-1-3-16-5/h1-3H ,4H2,(H2,9,14,15)(H,10,11 ,13); KROUVPYNINHEBZ-UHFFFAOYSA-N |
N[S](=O)(=O)c1sc(NC(=O)Cc2sccc2)nn1; O=S (=O)(c1nnc(s1)NC(=O)Cc2sccc2)N; c1cc(sc1 )CC(=O)Nc2nnc(s2)S(=O)(=O)N |
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide |
1743 | 1GP ZINC000003830895 |
32 | C3 H9 O6 P | InChI=1S/C3H9O6P/c4-1-3(5 )2-9-10(6,7)8/h3-5H,1-2H2 ,(H2,6,7,8)/t3-/m0/s1; AWUCVROLDVIAJX-VKHMYHEASA-N |
C(C(COP(=O)(O)O)O)O; C([C@@H](COP(=O)(O) O)O)O; O=P(O)(O)OCC(O)CO; OC[CH](O)CO[P] (O)(O)=O; OC[C@H](O)CO[P](O)(O)=O |
SN-GLYCEROL-1-PHOSPHATE |
1744 | 1GQ | 2 | C18 H17 F3 N2 O2 | InChI=1S/C18H17F3N2O2/c1- 2-3-9-23-17-13(5-4-6-14(1 7)18(19,20)21)16(22-23)12 -8-7-11(24)10-15(12)25/h4 -8,10,24-25H,2-3,9H2,1H3; SIJXMCUKTHJMFJ-UHFFFAOYSA-N |
FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCCC; CCCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O )O; CCCCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F )(F)F |
4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
1745 | 1GR | 2 | C18 H17 F3 N2 O2 | InChI=1S/C18H17F3N2O2/c1- 10(2)9-23-17-13(4-3-5-14( 17)18(19,20)21)16(22-23)1 2-7-6-11(24)8-15(12)25/h3 -8,10,24-25H,9H2,1-2H3; PDWOJCOXEXKXOQ-UHFFFAOYSA-N |
CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)( F)F; CC(C)Cn1c2c(cccc2C(F)(F)F)c(n1)c3cc c(cc3O)O; FC(F)(F)c1cccc2c1n(nc2c3ccc(O) cc3O)CC(C)C |
4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
1746 | 1GS | 2 | C18 H17 F3 N2 O2 | InChI=1S/C18H17F3N2O2/c1- 10(2)9-23-17(12-7-6-11(24 )8-15(12)25)13-4-3-5-14(1 6(13)22-23)18(19,20)21/h3 -8,10,24-25H,9H2,1-2H3; XWMKKIQCFPTPKH-UHFFFAOYSA-N |
CC(C)Cn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3 O; FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23) CC(C)C; CC(C)Cn1c(c2cccc(c2n1)C(F)(F)F)c 3ccc(cc3O)O |
4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol |
1747 | 1GT | 2 | C18 H15 F3 N2 O2 | InChI=1S/C18H15F3N2O2/c1- 2-3-9-23-17-13(5-4-6-14(1 7)18(19,20)21)16(22-23)12 -8-7-11(24)10-15(12)25/h2 ,4-8,10,24-25H,1,3,9H2; WNFWHTBNIWQRLE-UHFFFAOYSA-N |
C=CCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O )O; Oc1ccc(c(O)c1)c2nn(CCC=C)c3c2cccc3C( F)(F)F; FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc 3O)CC\C=C |
4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
1748 | 1GU | 2 | C18 H15 F3 N2 O2 | InChI=1S/C18H15F3N2O2/c1- 2-3-9-23-17(12-8-7-11(24) 10-15(12)25)13-5-4-6-14(1 6(13)22-23)18(19,20)21/h2 ,4-8,10,24-25H,1,3,9H2; RKJSPKRUGGIGEE-UHFFFAOYSA-N |
Oc1ccc(c(O)c1)c2n(CCC=C)nc3c2cccc3C(F)(F )F; FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23 )CC\C=C; C=CCCn1c(c2cccc(c2n1)C(F)(F)F)c 3ccc(cc3O)O |
4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol |
1749 | 1GV CHEMBL2332602 ZINC000095586686 |
2 | C18 H16 O2 S | InChI=1S/C18H16O2S/c1-11- 9-13(19)3-5-15(11)17-7-8- 18(21-17)16-6-4-14(20)10- 12(16)2/h3-10,19-20H,1-2H 3; YNNUHVCXPCSFPM-UHFFFAOYSA-N |
Cc1cc(O)ccc1c2sc(cc2)c3ccc(O)cc3C; Oc3cc c(c2sc(c1c(cc(O)cc1)C)cc2)c(c3)C; Cc1cc( ccc1c2ccc(s2)c3ccc(cc3C)O)O |
4,4'-thiene-2,5-diylbis(3-methylphenol) |
1750 | 1GW CHEMBL1229737 ZINC000070430822 |
1 | C20 H26 N2 O18 P2 S | InChI=1S/C20H26N2O18P2S/c 23-4-7-1-2-11(43-7)8-3-22 (20(31)21-17(8)30)18-15(2 8)13(26)10(37-18)6-36-41( 32,33)40-42(34,35)39-19-1 6(29)14(27)12(25)9(5-24)3 8-19/h1-4,9-10,12-16,18-1 9,24-29H,5-6H2,(H,32,33)( H,34,35)(H,21,30,31)/t9-, 10-,12+,13-,14+,15-,16-,1 8-,19-/m1/s1; KKHANSZRQMPJKN-PCGMDOMSSA-N |
c1cc(sc1C=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H ]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](= O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4 )CO)O)O)O)O)O; OC[C@H]1O[C@H](O[P](O)(=O )O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H ]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4)[C@H]( O)[C@@H](O)[C@H]1O; c1cc(sc1C=O)C2=CN(C( =O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O C4C(C(C(C(O4)CO)O)O)O)O)O; O=Cc4sc(C=1C( =O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2 OC(CO)C(O)C(O)C2O)O)C(O)C3O)cc4; OC[CH]1 O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH] ([CH](O)[CH]2O)N3C=C(C(=O)NC3=O)c4sc(C=O )cc4)[CH](O)[CH](O)[CH]1O |
5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-GALACTOSE |
1751 | 1GZ ZINC000198971630 |
2 | C25 H40 N7 O17 P3 S2 | InChI=1S/C25H40N7O17P3S2/ c1-25(2,20(36)23(37)28-6- 4-15(33)27-7-9-54-16(34)5 -8-53-3)11-46-52(43,44)49 -51(41,42)45-10-14-19(48- 50(38,39)40)18(35)24(47-1 4)32-13-31-17-21(26)29-12 -30-22(17)32/h5,8,12-14,1 8-20,24,35-36H,4,6-7,9-11 H2,1-3H3,(H,27,33)(H,28,3 7)(H,41,42)(H,43,44)(H2,2 6,29,30)(H2,38,39,40)/b8- 5+/t14-,18-,19-,20+,24-/m 1/s1; ZGBNNHAIMKRDOC-CABWFRLRSA-N |
CSC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C )CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH ](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CC(C)(COP(=O)(O)OP(=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)/C=C/SC) O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(= O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C( O)C3OP(=O)(O)O)\C=C\SC; CC(C)(COP(=O)(O) OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O P(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CSC) O; CS/C=C/C(=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 |
methylthioacryloyl-CoA |
1752 | 1H1 ZINC000002562594 |
1 | C7 H11 N O3 | InChI=1S/C7H11NO3/c1-2-11 -7(10)5-6(9)3-4-8/h6,9H,2 -3,5H2,1H3/t6-/m1/s1; LOQFROBMBSKWQY-ZCFIWIBFSA-N |
CCOC(=O)C[CH](O)CC#N; O=C(OCC)CC(O)CC#N; CCOC(=O)C[C@H](O)CC#N; CCOC(=O)CC(CC#N) O; CCOC(=O)C[C@@H](CC#N)O |
ethyl (3R)-4-cyano-3-hydroxybutanoate |
1753 | 1H2 CHEMBL2335147 ZINC000095588760 |
1 | C18 H17 N O3 | InChI=1S/C18H17NO3/c1-11- 17(12(2)22-19-11)14-8-15( 10-16(20)9-14)18(21)13-6- 4-3-5-7-13/h3-10,18,20-21 H,1-2H3/t18-/m1/s1; FEQUIPXIENTMJN-GOSISDBHSA-N |
n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C; Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3ccccc 3)O; Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3c cccc3; Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccc cc3)O; Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3 ccccc3 |
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol |
1754 | 1H3 CHEMBL2335154 ZINC000095588761 |
1 | C18 H17 N O3 | InChI=1S/C18H17NO3/c1-11- 17(12(2)22-19-11)14-8-15( 10-16(20)9-14)18(21)13-6- 4-3-5-7-13/h3-10,18,20-21 H,1-2H3/t18-/m0/s1; FEQUIPXIENTMJN-SFHVURJKSA-N |
n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C; Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3ccccc3 )O; Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccccc3 )O; Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3ccc cc3; Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3 ccccc3 |
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol |
1755 | 1H4 ZINC000095920718 |
1 | C25 H32 N6 O2 | InChI=1S/C25H32N6O2/c32-2 2-9-3-14-31(22)20-8-2-7-1 9(15-20)29-25-28-16-21(17 -10-11-17)23(30-25)26-12- 4-13-27-24(33)18-5-1-6-18 /h2,7-8,15-18H,1,3-6,9-14 H2,(H,27,33)(H2,26,28,29, 30); SLUGBVRQTHMCKF-UHFFFAOYSA-N |
O=C1CCCN1c2cccc(Nc3ncc(C4CC4)c(NCCCNC(=O )C5CCC5)n3)c2; O=C(NCCCNc1nc(ncc1C2CC2)N c3cccc(c3)N4C(=O)CCC4)C5CCC5; c1cc(cc(c1 )N2CCCC2=O)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4) C5CC5 |
N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide |
1756 | 1H5 CHEMBL2347186 ZINC000095601194 |
1 | C18 H14 F3 N5 O2 | InChI=1S/C18H14F3N5O2/c19 -9-18(15(21)8-28-17(23)26 -18)12-5-11(2-3-13(12)20) 25-16(27)14-4-1-10(6-22)7 -24-14/h1-5,7,15H,8-9H2,( H2,23,26)(H,25,27)/t15-,1 8+/m0/s1; MMPPCMJOPZGPPA-MAUKXSAKSA-N |
NC1=N[C@@](CF)([C@@H](F)CO1)c2cc(NC(=O)c 3ccc(cn3)C#N)ccc2F; NC1=N[C](CF)([CH](F) CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F; c1cc (c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N )F)CF)F; c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[ C@@]3([C@H](COC(=N3)N)F)CF)F; FCC1(N=C(O CC1F)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F |
N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1757 | 1H6 CHEMBL2347205 ZINC000095601492 |
1 | C18 H15 F2 N5 O2 | InChI=1S/C18H15F2N5O2/c1- 18(15(20)9-27-17(22)25-18 )12-6-11(3-4-13(12)19)24- 16(26)14-5-2-10(7-21)8-23 -14/h2-6,8,15H,9H2,1H3,(H 2,22,25)(H,24,26)/t15-,18 -/m1/s1; ALKHFUPBQSAGMS-CRAIPNDOSA-N |
CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc (cn3)C#N; C[C]1(N=C(N)OC[CH]1F)c2cc(NC(= O)c3ccc(cn3)C#N)ccc2F; FC1C(N=C(OC1)N)(c 3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C; C[C@@]1 (N=C(N)OC[C@H]1F)c2cc(NC(=O)c3ccc(cn3)C# N)ccc2F; C[C@]1([C@@H](COC(=N1)N)F)c2cc( ccc2F)NC(=O)c3ccc(cn3)C#N |
N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1758 | 1H7 CHEMBL2347204 ZINC000095604687 |
1 | C18 H15 F2 N5 O2 | InChI=1S/C18H15F2N5O2/c1- 18(15(20)9-27-17(22)25-18 )12-6-11(3-4-13(12)19)24- 16(26)14-5-2-10(7-21)8-23 -14/h2-6,8,15H,9H2,1H3,(H 2,22,25)(H,24,26)/t15-,18 +/m0/s1; ALKHFUPBQSAGMS-MAUKXSAKSA-N |
CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc (cn3)C#N; C[C]1(N=C(N)OC[CH]1F)c2cc(NC(= O)c3ccc(cn3)C#N)ccc2F; C[C@]1([C@H](COC( =N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N; C[C@@]1(N=C(N)OC[C@@H]1F)c2cc(NC(=O)c3cc c(cn3)C#N)ccc2F; FC1C(N=C(OC1)N)(c3cc(NC (=O)c2ncc(C#N)cc2)ccc3F)C |
N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1759 | 1H8 CHEMBL2347203 ZINC000095603574 |
1 | C18 H16 F N5 O2 | InChI=1S/C18H16FN5O2/c1-1 8(6-7-26-17(21)24-18)13-8 -12(3-4-14(13)19)23-16(25 )15-5-2-11(9-20)10-22-15/ h2-5,8,10H,6-7H2,1H3,(H2, 21,24)(H,23,25)/t18-/m0/s 1; ZTXUJRWOHXVUAT-SFHVURJKSA-N |
CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn 3)C#N; C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3cc c(cn3)C#N)ccc2F; C[C@]1(CCOC(=N1)N)c2cc( ccc2F)NC(=O)c3ccc(cn3)C#N; C[C]1(CCOC(=N 1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F; N#Cc 1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C3(N=C(OCC3) N)C |
N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1760 | 1H9 CHEMBL5078132 |
1 | C18 H12 Br N O2 S | InChI=1S/C18H12BrNO2S/c19 -12-3-1-2-11(8-12)10-22-1 3-4-5-14-16(9-13)15-6-7-2 3-18(15)20-17(14)21/h1-9H ,10H2,(H,20,21); YIOCXMXACLICDU-UHFFFAOYSA-N |
c1cc(cc(c1)Br)COc2ccc3c(c2)-c4ccsc4NC3=O ; Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1 |
8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one |
1761 | 1HA ZINC000206504123 |
55 | C32 H42 N7 O18 P3 S | InChI=1S/C32H42N7O18P3S/c 1-32(2,26(43)29(44)35-10- 9-21(40)34-11-12-61-31(45 )19-8-7-17-5-3-4-6-18(17) 23(19)41)14-54-60(51,52)5 7-59(49,50)53-13-20-25(56 -58(46,47)48)24(42)30(55- 20)39-16-38-22-27(33)36-1 5-37-28(22)39/h3-8,15-16, 20,24-26,30,41-43H,9-14H2 ,1-2H3,(H,34,40)(H,35,44) (H,49,50)(H,51,52)(H2,33, 36,37)(H2,46,47,48)/t20-, 24-,25-,26+,30-/m1/s1; ZHSLHXZSNOSMQG-HSJNEKGZSA-N |
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5c cccc5c4O; 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)c4ccc5ccccc5c4O)O; 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)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccc cc5c4O)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)O C[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)c4ccc5ccccc5c4O; O=C(SCCNC(=O) CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC C3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c 5ccc4ccccc4c5O |
1-hydroxy-2-naphthoyl-CoA |
1762 | 1HB ZINC000039147585 |
0 | C7 H16 N2 O2 | InChI=1S/C7H16N2O2/c1-9(2 )7(11)4-3-6(8)5-10/h6,10H ,3-5,8H2,1-2H3/t6-/m0/s1; MLUJTSZAHCOXIF-LURJTMIESA-N |
CN(C)C(=O)CC[C@H](N)CO; CN(C)C(=O)CC[C@@ H](CO)N; CN(C)C(=O)CC[CH](N)CO; O=C(N(C) C)CCC(N)CO; CN(C)C(=O)CCC(CO)N |
(4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide; N,N-dimethyl-L-glutamine aldehyde, bound form |
1763 | 1HC CHEMBL348107 ZINC000000901075 |
4 | C3 H5 N O | InChI=1S/C3H5NO/c1-2-3(4) 5/h2H,1H2,(H2,4,5); HRPVXLWXLXDGHG-UHFFFAOYSA-N |
C=CC(=O)N; O=C(\C=C)N; NC(=O)C=C | prop-2-enamide |
1764 | 1HD | 0 | C5 H12 N2 O2 | InChI=1S/C5H12N2O2/c1-4(9 )7-2-5(6)3-8/h5,8H,2-3,6H 2,1H3,(H,7,9)/t5-/m0/s1; FGWRNRQRNIHEGV-YFKPBYRVSA-N |
CC(=O)NC[C@@H](CO)N; CC(=O)NC[CH](N)CO; CC(=O)NC[C@H](N)CO; CC(=O)NCC(CO)N; O=C( NCC(N)CO)C |
N-[(2S)-2-amino-3-hydroxypropyl]acetamide |
1765 | 1HE ZINC000198971969 |
2 | C25 H42 N7 O17 P3 S2 | InChI=1S/C25H42N7O17P3S2/ c1-25(2,20(36)23(37)28-6- 4-15(33)27-7-9-54-16(34)5 -8-53-3)11-46-52(43,44)49 -51(41,42)45-10-14-19(48- 50(38,39)40)18(35)24(47-1 4)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)(H 2,38,39,40)/t14-,18-,19-, 20+,24-/m1/s1; SIEFLYWJLBNLAM-CITAKDKDSA-N |
CC(C)(COP(=O)(O)OP(=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)CCSC)O; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O )NCCSC(=O)CCSC)O; CSCCC(=O)SCCNC(=O)CCNC (=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O )OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n 2cnc3c(N)ncnc23; CSCCC(=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=C(SCCNC(=O)CCNC( =O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCSC |
3-methylmercaptopropionate-CoA (MMPA-CoA) |
1766 | 1HF ZINC000094815666 |
2 | C16 H10 N4 O6 S2 | InChI=1S/C16H10N4O6S2/c21 -14-12(6-8-2-1-5-26-8)27- 16(18-14)20-19-13-10-7-9( 28(23,24)25)3-4-11(10)17- 15(13)22/h1-7H,(H,17,19,2 2)(H,18,20,21)(H,23,24,25 )/b12-6-; DBUSJFAIUHYMER-SDQBBNPISA-N |
c1cc(oc1)C=C2C(=O)NC(=NN=C3c4cc(ccc4NC3= O)S(=O)(=O)O)S2; O[S](=O)(=O)c1ccc2NC(=O )C(=NN=C3NC(=O)C(S3)=Cc4occc4)c2c1; O[S] (=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S \3)=C/c4occc4)/c2c1; O=S(=O)(O)c4ccc3c(C (=N\N=C1/S/C(C(=O)N1)=C\c2occc2)/C(=O)N3 )c4; c1cc(oc1)/C=C\2/C(=O)N/C(=N/N=C/3\c 4cc(ccc4NC3=O)S(=O)(=O)O)/S2 |
(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid |
1767 | 1HG CHEMBL2347188 ZINC000095601515 |
1 | C19 H14 F5 N5 O2 | InChI=1S/C19H14F5N5O2/c1- 18(14(21)15(19(22,23)24)3 1-17(26)29-18)11-6-10(3-4 -12(11)20)28-16(30)13-5-2 -9(7-25)8-27-13/h2-6,8,14 -15H,1H3,(H2,26,29)(H,28, 30)/t14-,15-,18+/m0/s1; UMHIFKHNODSZCU-RLFYNMQTSA-N |
FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc (C#N)cc2)ccc3F)C; CC1(C(C(OC(=N1)N)C(F)( F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N; C[ C@]1([C@H]([C@H](OC(=N1)N)C(F)(F)F)F)c2c c(ccc2F)NC(=O)c3ccc(cn3)C#N; C[C]1(N=C(N )O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc( cn3)C#N)ccc2F; C[C@@]1(N=C(N)O[C@@H]([C@ @H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N) ccc2F |
N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1768 | 1HH CHEMBL2347189 ZINC000095601469 |
1 | C19 H14 F5 N5 O2 | InChI=1S/C19H14F5N5O2/c1- 18(14(21)15(19(22,23)24)3 1-17(26)29-18)11-6-10(3-4 -12(11)20)28-16(30)13-5-2 -9(7-25)8-27-13/h2-6,8,14 -15H,1H3,(H2,26,29)(H,28, 30)/t14-,15+,18+/m0/s1; UMHIFKHNODSZCU-HDMKZQKVSA-N |
FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc (C#N)cc2)ccc3F)C; CC1(C(C(OC(=N1)N)C(F)( F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N; C[ C@]1([C@H]([C@@H](OC(=N1)N)C(F)(F)F)F)c2 cc(ccc2F)NC(=O)c3ccc(cn3)C#N; C[C]1(N=C( N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc (cn3)C#N)ccc2F; C[C@@]1(N=C(N)O[C@H]([C@ @H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N) ccc2F |
N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1769 | 1HI ZINC000004205325 |
3 | C12 H14 N2 O | InChI=1S/C12H14N2O/c1-2-6 -11-10(5-1)14-12(15-11)9- 4-3-7-13-8-9/h1-2,5-6,9,1 3H,3-4,7-8H2/t9-/m0/s1; MNJITFGKRQIUJN-VIFPVBQESA-N |
C1CNC[C@H](C1)c2oc3ccccc3n2; c1ccc2c(c1) nc(o2)C3CCCNC3; c1ccc2c(c1)nc(o2)[C@H]3C CCNC3; C1CNC[CH](C1)c2oc3ccccc3n2 |
2-[(3S)-piperidin-3-yl]-1,3-benzoxazole |
1770 | 1HJ CHEMBL2347207 ZINC000095602646 |
1 | C19 H15 F4 N5 O2 | InChI=1S/C19H15F4N5O2/c1- 18(7-15(19(21,22)23)30-17 (25)28-18)12-6-11(3-4-13( 12)20)27-16(29)14-5-2-10( 8-24)9-26-14/h2-6,9,15H,7 H2,1H3,(H2,25,28)(H,27,29 )/t15-,18+/m1/s1; MELQHVBGGSKVJQ-QAPCUYQASA-N |
CC1(CC(OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(= O)c3ccc(cn3)C#N; C[C@]1(C[C@@H](OC(=N1)N )C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N ; C[C@]1(C[C@@H](OC(=N1)N)C(F)(F)F)c2cc( NC(=O)c3ccc(cn3)C#N)ccc2F; FC(F)(F)C3OC( =NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3 )N; C[C]1(C[CH](OC(=N1)N)C(F)(F)F)c2cc(N C(=O)c3ccc(cn3)C#N)ccc2F |
N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1771 | 1HK ZINC000095921311 |
1 | C19 H18 N2 O2 | InChI=1S/C19H18N2O2/c1-23 -18-10-12(7-9-17(18)22)6- 8-16-15-11-13-4-2-3-5-14( 13)19(15)21-20-16/h2-5,7, 9-10,22H,6,8,11H2,1H3,(H, 20,21); FOIYWUMLZWSWIQ-UHFFFAOYSA-N |
COc1cc(ccc1O)CCc2c3c(n[nH]2)-c4ccccc4C3; Oc1ccc(cc1OC)CCc2c4c(nn2)c3ccccc3C4; CO c1cc(CCc2[nH]nc3c2Cc4ccccc34)ccc1O |
4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol |
1772 | 1HL CHEMBL2347208 ZINC000095604697 |
1 | C19 H15 F4 N5 O2 | InChI=1S/C19H15F4N5O2/c1- 18(7-15(19(21,22)23)30-17 (25)28-18)12-6-11(3-4-13( 12)20)27-16(29)14-5-2-10( 8-24)9-26-14/h2-6,9,15H,7 H2,1H3,(H2,25,28)(H,27,29 )/t15-,18-/m0/s1; MELQHVBGGSKVJQ-YJBOKZPZSA-N |
C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(ccc 2F)NC(=O)c3ccc(cn3)C#N; CC1(CC(OC(=N1)N) C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N; FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)c c1)ccc2F)(C)C3)N; C[C]1(C[CH](OC(=N1)N)C (F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F; C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(NC( =O)c3ccc(cn3)C#N)ccc2F |
N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1773 | 1HM CHEMBL2347187 ZINC000095602098 |
1 | C19 H14 F5 N5 O2 | InChI=1S/C19H14F5N5O2/c20 -9-18(6-15(19(22,23)24)31 -17(26)29-18)12-5-11(2-3- 13(12)21)28-16(30)14-4-1- 10(7-25)8-27-14/h1-5,8,15 H,6,9H2,(H2,26,29)(H,28,3 0)/t15-,18+/m0/s1; QCMXWFUAVCHHIA-MAUKXSAKSA-N |
FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc 1)ccc2F)(CF)C3)N; c1cc(c(cc1NC(=O)c2ccc( cn2)C#N)C3(CC(OC(=N3)N)C(F)(F)F)CF)F; c1 cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C[C@H ](OC(=N3)N)C(F)(F)F)CF)F; NC1=N[C](CF)(C [CH](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C# N)ccc2F; NC1=N[C@@](CF)(C[C@H](O1)C(F)(F )F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F |
N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1774 | 1HN CHEMBL229299 ZINC000000037856 |
3 | C11 H8 O3 | InChI=1S/C11H8O3/c12-10-8 -4-2-1-3-7(8)5-6-9(10)11( 13)14/h1-6,12H,(H,13,14); SJJCQDRGABAVBB-UHFFFAOYSA-N |
c1ccc2c(c1)ccc(c2O)C(=O)O; O=C(O)c2ccc1c cccc1c2O; OC(=O)c1ccc2ccccc2c1O |
1-hydroxynaphthalene-2-carboxylic acid |
1775 | 1HO CHEMBL2347190 ZINC000095601495 |
1 | C18 H13 F4 N5 O2 | InChI=1S/C18H13F4N5O2/c19 -8-17(18(21,22)9-29-16(24 )27-17)12-5-11(2-3-13(12) 20)26-15(28)14-4-1-10(6-2 3)7-25-14/h1-5,7H,8-9H2,( H2,24,27)(H,26,28)/t17-/m 1/s1; OIFTUNMTFHXWBX-QGZVFWFLSA-N |
FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N) cc2)ccc3F)CF; NC1=N[C](CF)(c2cc(NC(=O)c3 ccc(cn3)C#N)ccc2F)C(F)(F)CO1; NC1=N[C@]( CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)( F)CO1; c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3( C(COC(=N3)N)(F)F)CF)F; c1cc(c(cc1NC(=O)c 2ccc(cn2)C#N)[C@@]3(C(COC(=N3)N)(F)F)CF) F |
N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1776 | 1HP DB06898 ZINC000016052475 |
2 | C13 H12 N4 O | InChI=1S/C13H12N4O/c1-17- 11-6-9(7-15-12(11)16-13(1 7)14)8-2-4-10(18)5-3-8/h2 -7,18H,1H3,(H2,14,15,16); UGJXOCBVCWTJFP-UHFFFAOYSA-N |
n1cc(cc2c1nc(n2C)N)c3ccc(O)cc3; Cn1c(N)n c2ncc(cc12)c3ccc(O)cc3; Cn1c2cc(cnc2nc1N )c3ccc(cc3)O |
4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol |
1777 | 1HQ CHEMBL2347206 ZINC000072315369 |
1 | C18 H14 F3 N5 O2 | InChI=1S/C18H14F3N5O2/c19 -13-3-2-11(25-15(27)14-4- 1-10(8-22)9-24-14)7-12(13 )18(16(20)21)5-6-28-17(23 )26-18/h1-4,7,9,16H,5-6H2 ,(H2,23,26)(H,25,27)/t18- /m0/s1; ZQBDXEARYNLKKR-SFHVURJKSA-N |
NC1=N[C](CCO1)(C(F)F)c2cc(NC(=O)c3ccc(cn 3)C#N)ccc2F; FC(F)C1(N=C(OCC1)N)c3cc(NC( =O)c2ncc(C#N)cc2)ccc3F; NC1=N[C@](CCO1)( C(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F; c1 cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CCOC(=N3) N)C(F)F)F; c1cc(c(cc1NC(=O)c2ccc(cn2)C#N )[C@@]3(CCOC(=N3)N)C(F)F)F |
N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
1778 | 1HR CHEMBL3407929 ZINC000033994919 |
1 | C11 H8 Cl2 O3 | InChI=1S/C11H8Cl2O3/c12-8 -2-1-5(3-9(8)13)10(14)6-4 -7(6)11(15)16/h1-3,6-7H,4 H2,(H,15,16)/t6-,7-/m0/s1; ZBRKMOHDGFGXLN-BQBZGAKWSA-N |
OC(=O)[CH]1C[CH]1C(=O)c2ccc(Cl)c(Cl)c2; O=C(O)C2CC2C(=O)c1ccc(Cl)c(Cl)c1; c1cc(c (cc1C(=O)C2CC2C(=O)O)Cl)Cl; c1cc(c(cc1C( =O)[C@H]2C[C@@H]2C(=O)O)Cl)Cl; OC(=O)[C@ H]1C[C@@H]1C(=O)c2ccc(Cl)c(Cl)c2 |
(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid |
1779 | 1HS | 4 | C5 H12 O4 S2 | InChI=1S/C5H12O4S2/c1-5(6 )4-10-2-3-11(7,8)9/h5-6H, 2-4H2,1H3,(H,7,8,9)/t5-/m 0/s1; QWNJCCLFGYAGRK-YFKPBYRVSA-N |
O=S(=O)(O)CCSCC(O)C; CC(CSCCS(=O)(=O)O)O ; C[CH](O)CSCC[S](O)(=O)=O; C[C@@H](CSCC S(=O)(=O)O)O; C[C@H](O)CSCC[S](O)(=O)=O |
2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid |
1780 | 1HT | 1 | C38 H56 O13 | InChI=1S/C38H56O13/c1-10- 14-15-16-17-20-27(41)47-3 2-30-29(23(6)31(32)48-34( 43)22(5)13-4)33-38(51-28( 42)19-12-3,37(9,45)35(44) 49-33)25(46-26(40)18-11-2 )21-36(30,8)50-24(7)39/h1 3,25,30-33,45H,10-12,14-2 1H2,1-9H3/t25-,30+,31-,32 -,33-,36-,37+,38+/m0/s1; ARWTVHVQANENHV-XDRCOMTCSA-N |
CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C) C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3 )(C)O)OC(=O)CCC; CCCCCCCC(=O)O[CH]1[CH]( OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[ C]3(OC(=O)CCC)[CH](C[C](C)(OC(C)=O)[CH]1 2)OC(=O)CCC)C; CCCCCCCC(=O)O[C@@H]1[C@@H ](OC(=O)\C(C)=C\C)C(=C2[C@@H]3OC(=O)[C@@ ](C)(O)[C@@]3(OC(=O)CCC)[C@H](C[C@](C)(O C(C)=O)[C@@H]12)OC(=O)CCC)C; CCCCCCCC(=O )O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C) C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(= O)CCC)([C@](C(=O)O3)(C)O)OC(=O)CCC; O=C3 OC2C1=C(C(OC(=O)/C(=C/C)C)C(OC(=O)CCCCCC C)C1C(OC(=O)C)(CC(OC(=O)CCC)C2(OC(=O)CCC )C3(O)C)C)C |
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate |
1781 | 1HU CHEMBL348588 ZINC000001995685 |
1 | C11 H14 N2 | InChI=1S/C11H14N2/c1-12-7 -6-9-8-13-11-5-3-2-4-10(9 )11/h2-5,8,12-13H,6-7H2,1 H3; NCIKQJBVUNUXLW-UHFFFAOYSA-N |
CNCCc1c[nH]c2ccccc12; CNCCc1c[nH]c2c1ccc c2; c1cccc2c1c(cn2)CCNC |
2-(1H-indol-3-yl)-N-methylethanamine |
1782 | 1HV ZINC000098207973 |
1 | C25 H25 N5 O2 | InChI=1S/C25H25N5O2/c1-27 -24(31)18-11-13-20(14-12- 18)30-22-6-3-2-5-21(22)23 (29-30)17-7-9-19(10-8-17) 25(32)28-16-4-15-26/h2-3, 5-14H,4,15-16,26H2,1H3,(H ,27,31)(H,28,32); CGHZINICBUGRGZ-UHFFFAOYSA-N |
O=C(NCCCN)c4ccc(c2nn(c1ccccc12)c3ccc(C(= O)NC)cc3)cc4; CNC(=O)c1ccc(cc1)n2c3ccccc 3c(n2)c4ccc(cc4)C(=O)NCCCN; CNC(=O)c1ccc (cc1)n2nc(c3ccc(cc3)C(=O)NCCCN)c4ccccc24 |
4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide |
1783 | 1HW ZINC000095921335 |
2 | C21 H18 F4 N2 O4 | InChI=1S/C21H18F4N2O4/c1- 30-13-5-2-11-3-6-14-19(15 (11)9-13)26-27(18(29)10-2 8)20(14)12-4-7-17(16(22)8 -12)31-21(23,24)25/h2,4-5 ,7-9,14,20,28H,3,6,10H2,1 H3/t14-,20-/m1/s1; RPGVJSZQQKMKSB-JLTOFOAXSA-N |
COc1ccc2CC[C@H]3[C@H](N(N=C3c2c1)C(=O)CO )c4ccc(OC(F)(F)F)c(F)c4; COc1ccc2c(c1)C3 =NN(C(C3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O) CO; FC(F)(F)Oc1ccc(cc1F)C4N(N=C3c2c(ccc( OC)c2)CCC34)C(=O)CO; COc1ccc2CC[CH]3[CH] (N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F) c4; COc1ccc2c(c1)C3=NN([C@@H]([C@@H]3CC2 )c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO |
1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone |
1784 | 1HX CHEMBL259796 ZINC000029047963 |
2 | C15 H13 Cl F N3 O | InChI=1S/C15H13ClFN3O/c1- 9(14-11(16)4-3-5-12(14)17 )19-15(21)13-7-6-10(8-18) 20(13)2/h3-7,9H,1-2H3,(H, 19,21)/t9-/m0/s1; OVRPUVGBRNDNAS-VIFPVBQESA-N |
C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl ; C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C) C#N; O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl) C; CC(c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N; C[CH](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl |
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide |
1785 | 1HZ ZINC000095920671 |
2 | C18 H22 N6 O7 S | InChI=1S/C18H22N6O7S/c19- 16-12-17(21-7-20-16)24(8- 22-12)18-15(28)14(27)11(3 1-18)6-23-32(29,30)5-4-9- 2-1-3-10(25)13(9)26/h1-3, 7-8,11,14-15,18,23,25-28H ,4-6H2,(H2,19,20,21)/t11- ,14-,15-,18-/m1/s1; JESVQFVPCGDKBX-XKLVTHTNSA-N |
c1cc(c(c(c1)O)O)CCS(=O)(=O)NC[C@@H]2[C@H ]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; O= S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC c4cccc(O)c4O; Nc1ncnc2n(cnc12)[CH]3O[CH] (CN[S](=O)(=O)CCc4cccc(O)c4O)[CH](O)[CH] 3O; c1cc(c(c(c1)O)O)CCS(=O)(=O)NCC2C(C(C (O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12) [C@@H]3O[C@H](CN[S](=O)(=O)CCc4cccc(O)c4 O)[C@@H](O)[C@H]3O |
5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine |
1786 | 1I0 CHEMBL3647052 |
2 | C28 H32 Cl N7 O3 | InChI=1S/C28H32ClN7O3/c1- 16-5-7-17(8-6-16)15-36-25 -20(32-27(36)35-9-10-38-2 3-4-2-3-22(23)35)12-21(26 -33-28(37)39-34-26)31-24( 25)18-11-19(29)14-30-13-1 8/h11-14,16-17,22-23H,2-1 0,15H2,1H3,(H,33,34,37)/t 16-,17-,22-,23-/m1/s1; FDBWTMMKIZGUEZ-IEGYKGNPSA-N |
CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4)Cl)C5= NOC(=O)N5)nc2N6CCO[C@H]7[C@H]6CCC7; C[C@ @H]1CC[C@H](CC1)Cn2c(nc3cc(nc(c4cncc(Cl) c4)c23)C5=NOC(=O)N5)N6CCO[C@@H]7CCC[C@@H ]67; C[CH]1CC[CH](CC1)Cn2c(nc3cc(nc(c4cn cc(Cl)c4)c23)C5=NOC(=O)N5)N6CCO[CH]7CCC[ CH]67; CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4 )Cl)C5=NOC(=O)N5)nc2N6CCOC7C6CCC7; CC1CC C(CC1)Cn1c2c(nc(cc2nc1N1CCOC2CCCC21)C=1N C(=O)ON=1)c1cc(Cl)cnc1 |
3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one |
1787 | 1I1 CHEMBL4860817 |
1 | C10 H16 N7 O5 P | InChI=1S/C10H16N7O5P/c11- 8-7-9(14-4-13-8)17(5-15-7 )2-1-12-6(3-18)10(19)16-2 3(20,21)22/h4-6,12,18H,1- 3H2,(H2,11,13,14)(H3,16,1 9,20,21,22)/t6-/m0/s1; HTTMPVFKQATMIS-LURJTMIESA-N |
c1nc(c2c(n1)n(cn2)CCNC(CO)C(=O)NP(=O)(O) O)N; Nc1ncnc2n(CCN[C@@H](CO)C(=O)N[P](O) (O)=O)cnc12; Nc1ncnc2n(CCN[CH](CO)C(=O)N [P](O)(O)=O)cnc12; c1nc(c2c(n1)n(cn2)CCN [C@@H](CO)C(=O)NP(=O)(O)O)N |
((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid |
1788 | 1I2 | 1 | C29 H31 Cl F2 N4 O | InChI=1S/C29H31ClF2N4O/c1 -16-26(29(37)34-9-8-33-27 -20-11-17-10-18(13-20)14- 21(27)12-17)35-36(25-7-6- 23(31)15-24(25)32)28(16)1 9-2-4-22(30)5-3-19/h2-7,1 5,17-18,20-21,27,33H,8-14 H2,1H3,(H,34,37)/t17-,18+ ,20-,21+,27-; HCEMTEUNKPHHGT-MXLKCDAXSA-N |
Cc1c(n(nc1C(=O)NCCNC2C3CC4CC(C3)CC2C4)c5 ccc(cc5F)F)c6ccc(cc6)Cl; Cc1c(nn(c2ccc(F )cc2F)c1c3ccc(Cl)cc3)C(=O)NCCNC4C5CC6CC( C5)CC4C6 |
N-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phenyl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide |
1789 | 1I3 | 1 | C26 H31 Cl N6 O3 | InChI=1S/C26H31ClN6O3/c1- 14-5-7-17(8-6-14)16(3)33- 23-20(30-25(33)15(2)13-35 -4)10-21(24-31-26(34)36-3 2-24)29-22(23)18-9-19(27) 12-28-11-18/h9-12,14-17H, 5-8,13H2,1-4H3,(H,31,32,3 4)/t14-,15-,16-,17-/m1/s1; BOHJWRUCGNOBMS-QBPKDAKJSA-N |
CC1CCC(CC1)[C@@H](C)n2c3c(cc(nc3c4cc(cnc 4)Cl)C5=NOC(=O)N5)nc2[C@H](C)COC; COC[CH ](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[CH](C)[ CH]4CC[CH](C)CC4)C5=NOC(=O)N5; COC[C@@H] (C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[C@H](C)[ C@@H]4CC[C@@H](C)CC4)C5=NOC(=O)N5; CC(CO C)c1nc2cc(nc(c2n1C(C)C1CCC(C)CC1)c1cc(Cl )cnc1)C=1NC(=O)ON=1; CC1CCC(CC1)C(C)n2c3 c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2C(C )COC |
3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one |
1790 | 1I4 CHEMBL4870101 |
1 | C12 H19 N6 O5 P | InChI=1S/C12H19N6O5P/c1-8 (17(5-9(19)20)2-3-24(21,2 2)23)4-18-7-16-10-11(13)1 4-6-15-12(10)18/h6-8H,2-5 H2,1H3,(H,19,20)(H2,13,14 ,15)(H2,21,22,23)/t8-/m1/ s1; KATXUXXXPKCCGG-MRVPVSSYSA-N |
C[C@H](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O )CC(O)=O; C[CH](Cn1cnc2c(N)ncnc12)N(CC[P ](O)(O)=O)CC(O)=O; CC(Cn1cnc2c1ncnc2N)N( CCP(=O)(O)O)CC(=O)O; C[C@H](Cn1cnc2c1ncn c2N)N(CCP(=O)(O)O)CC(=O)O |
(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine |
1791 | 1I6 | 4 | C25 H28 Cl N O5 | InChI=1S/C25H28ClNO5/c1-3 1-21-5-3-4-19(14-21)17-27 -12-10-25(11-13-27,16-18- 6-8-20(26)9-7-18)23(29)15 -22(28)24(30)32-2/h3-9,14 -15,28H,10-13,16-17H2,1-2 H3/b22-15-; IXSRRBIOQJQPCE-JCMHNJIXSA-N |
COc1cccc(c1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C( =O)/C=C(/C(=O)OC)\O; COC(=O)\C(O)=C\C(=O )C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3; COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(OC )c2)Cc3ccc(Cl)cc3; COc1cccc(c1)CN2CCC(CC 2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)OC)O |
methyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate |
1792 | 1I7 CHEMBL5282909 ZINC000165019779 |
1 | C41 H46 N10 O8 S | InChI=1S/C41H46N10O8S/c1- 6-26-37(55)46-22(3)41(58) 51(4)19-34(53)45-21(2)40- 50-31(20-60-40)39(57)49-3 0(14-23-16-42-27-11-8-7-1 0-25(23)27)38(56)48-29(36 (54)44-18-33(52)47-26)15- 24-17-43-28-12-9-13-32(59 -5)35(24)28/h7-13,16-17,2 0-21,26,29-30,42-43H,3,6, 14-15,18-19H2,1-2,4-5H3,( H,44,54)(H,45,53)(H,46,55 )(H,47,52)(H,48,56)(H,49, 57)/t21-,26-,29+,30+/m1/s 1; OVJDNZFLEREPKG-VPMCBBNJSA-N |
CC[CH]1NC(=O)CNC(=O)[CH](Cc2c[nH]c3cccc( OC)c23)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(= O)c6csc(n6)[CH](C)NC(=O)CN(C)C(=O)C(=C)N C1=O; CCC1C(=O)NC(=C)C(=O)N(CC(=O)NC(c2n c(cs2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)Cc3 c[nH]c4c3c(ccc4)OC)Cc5c[nH]c6c5cccc6)C)C ; CC[C@@H]1C(=O)NC(=C)C(=O)N(CC(=O)N[C@@ H](c2nc(cs2)C(=O)N[C@H](C(=O)N[C@H](C(=O )NCC(=O)N1)Cc3c[nH]c4c3c(ccc4)OC)Cc5c[nH ]c6c5cccc6)C)C; CC[C@H]1NC(=O)CNC(=O)[C@ H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc4 c[nH]c5ccccc45)NC(=O)c6csc(n6)[C@@H](C)N C(=O)CN(C)C(=O)C(=C)NC1=O |
Argyrin B; (4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone |
1793 | 1I8 CHEMBL339053 ZINC000036269777 |
1 | C33 H41 Cl N6 O2 | InChI=1S/C33H41ClN6O2/c34 -28-12-10-24(11-13-28)18- 30(38-31(41)29-19-25-6-4- 5-7-26(25)20-36-29)32(42) 39-16-14-33(15-17-39,21-4 0-23-35-22-37-40)27-8-2-1 -3-9-27/h4-7,10-13,22-23, 27,29-30,36H,1-3,8-9,14-2 1H2,(H,38,41)/t29-,30-/m1 /s1; HLCHESOMJVGDSJ-LOYHVIPDSA-N |
c1ccc2c(c1)C[C@@H](NC2)C(=O)N[C@H](Cc3cc c(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCC C6; c1ccc2c(c1)CC(NC2)C(=O)NC(Cc3ccc(cc3 )Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6; C lc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(= O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1; Clc1 ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(= O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1 |
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
1794 | 1I9 CHEMBL5089893 |
1 | C28 H33 Cl N6 O3 | InChI=1S/C28H33ClN6O3/c1- 4-37-25(18-9-10-18)27-32- 21-12-22(26-33-28(36)38-3 4-26)31-23(19-11-20(29)14 -30-13-19)24(21)35(27)16( 3)17-7-5-15(2)6-8-17/h11- 18,25H,4-10H2,1-3H3,(H,33 ,34,36)/t15-,16-,17-,25-/ m1/s1; PJGMHURMTNPVFZ-TYPDQXGPSA-N |
CC1CCC(CC1)C(C)n1c2c(nc(cc2nc1C(OCC)C1CC 1)C=1NC(=O)ON=1)c1cc(Cl)cnc1; CCO[C@@H]( c1nc2cc(nc(c2n1[C@H](C)C3CCC(CC3)C)c4cc( cnc4)Cl)C5=NOC(=O)N5)C6CC6; CCO[CH](C1CC 1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[CH](C)[CH ]5CC[CH](C)CC5)C6=NOC(=O)N6; CCO[C@H](C1 CC1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[C@H](C) [C@H]5CC[C@H](C)CC5)C6=NOC(=O)N6; CCOC(c 1nc2cc(nc(c2n1C(C)C3CCC(CC3)C)c4cc(cnc4) Cl)C5=NOC(=O)N5)C6CC6 |
3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one |
1795 | 1IA CHEMBL4859123 |
1 | C10 H15 N6 O5 P | InChI=1S/C10H15N6O5P/c11- 8-7-9(14-4-13-8)16(5-15-7 )2-1-12-6(10(17)18)3-22(1 9,20)21/h4-6,12H,1-3H2,(H ,17,18)(H2,11,13,14)(H2,1 9,20,21)/t6-/m0/s1; RZABPFHILMTNTM-LURJTMIESA-N |
Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cn c12; Nc1ncnc2n(CCN[C@@H](C[P](O)(O)=O)C( O)=O)cnc12; c1nc(c2c(n1)n(cn2)CCNC(CP(=O )(O)O)C(=O)O)N; c1nc(c2c(n1)n(cn2)CCN[C@ @H](CP(=O)(O)O)C(=O)O)N |
(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid |
1796 | 1IB CHEMBL2151197 DB12201 ZINC000100001877 |
1 | C18 H24 F2 N2 O | InChI=1S/C18H24F2N2O/c1-2 -21-17(23)14-10-18(20,11- 14)15-6-5-13(16(19)9-15)1 2-22-7-3-4-8-22/h5-6,9,14 H,2-4,7-8,10-12H2,1H3,(H, 21,23)/t14-,18-; SXMBKHYDZOCBMT-PPUGGXLSSA-N |
CCNC(=O)[C@@H]1C[C@@](F)(C1)c2ccc(CN3CCC C3)c(F)c2; CCNC(=O)C1CC(C1)(c2ccc(c(c2)F )CN3CCCC3)F; CCNC(=O)[CH]1C[C](F)(C1)c2c cc(CN3CCCC3)c(F)c2 |
N-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide |
1797 | 1IC | 0 | C11 H21 N O4 | InChI=1S/C11H21NO4/c1-2-3 -4-5-6-7-10(13)16-8-9(12) 11(14)15/h9H,2-8,12H2,1H3 ,(H,14,15)/t9-/m1/s1; QQWGFKGHHSBYPK-SECBINFHSA-N |
CCCCCCCC(=O)OCC(C(=O)O)N; OC(=O)C(N)COC( =O)CCCCCCC; CCCCCCCC(=O)OC[C@@H](N)C(O)= O; CCCCCCCC(=O)OC[C@H](C(=O)O)N; CCCCCCC C(=O)OC[CH](N)C(O)=O |
O-octanoyl-D-serine |
1798 | 1IE | 7 | C19 H16 N2 S | InChI=1S/C19H16N2S/c1-22- 14-7-4-6-13(12-14)20-19-1 5-8-2-3-10-17(15)21-18-11 -5-9-16(18)19/h2-12,20-21 H,1H3; ZMQQEACDZCVCPK-UHFFFAOYSA-N |
CSc1cccc(Nc2c3ccccc3[nH]c4cccc24)c1; CSc 1cccc(c1)Nc2c3ccccc3[nH]c-4cccc24 |
~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine |
1799 | 1IF | 1 | C21 H14 F3 N3 O | InChI=1S/C21H14F3N3O/c22- 21(23,24)17-5-2-6-18(12-1 7)27-20(28)16-4-1-3-14(11 -16)7-8-15-9-10-19(25)26- 13-15/h1-6,9-13H,(H2,25,2 6)(H,27,28); MWTXIEKNSGTHCF-UHFFFAOYSA-N |
Nc1ccc(cn1)C#Cc2cccc(c2)C(=O)Nc3cccc(c3) C(F)(F)F; c1cc(cc(c1)C(=O)Nc2cccc(c2)C(F )(F)F)C#Cc3ccc(nc3)N; Nc1ccc(C#Cc2cccc(c 2)C(=O)Nc2cc(ccc2)C(F)(F)F)cn1 |
3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide |
1800 | 1IG DB06899 ZINC000038191917 |
2 | C20 H26 N6 O2 S | InChI=1S/C20H26N6O2S/c1-5 -13-16(17(21)25-19(22)24- 13)12-6-7-15-14(10-12)26( 9-8-23-11(2)27)18(28)20(3 ,4)29-15/h6-7,10H,5,8-9H2 ,1-4H3,(H,23,27)(H4,21,22 ,24,25); RMEVNJZCKDVVND-UHFFFAOYSA-N |
CCc1nc(N)nc(N)c1c2ccc3SC(C)(C)C(=O)N(CCN C(C)=O)c3c2; O=C(NCCN1c3c(SC(C1=O)(C)C)c cc(c2c(nc(nc2N)N)CC)c3)C; CCc1c(c(nc(n1) N)N)c2ccc3c(c2)N(C(=O)C(S3)(C)C)CCNC(=O) C |
N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE |