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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 48601 | YOW CHEMBL4448598 |
1 | C21 H23 N7 O2 | InChI=1S/C21H23N7O2/c29-2 0(13-30-6-5-17-10-23-27-2 6-17)28-11-16-9-22-21(25- 19(16)12-28)24-18-7-14-3- 1-2-4-15(14)8-18/h1-4,9-1 0,18H,5-8,11-13H2,(H,22,2 4,25)(H,23,26,27); ILOFWCAZDNILKY-UHFFFAOYSA-N |
c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CN(C4)C(=O) COCCc5cnn[nH]5; O=C(COCCc1cnn[NH]1)N1Cc2 cnc(NC3Cc4ccccc4C3)nc2C1; O=C(COCCc1[nH] nnc1)N2Cc3cnc(NC4Cc5ccccc5C4)nc3C2 |
1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[2-(1H-1,2,3-triazol-5-yl)ethoxy]ethan-1-one |
| 48602 | YOX CHEMBL5198172 |
4 | C14 H13 I N2 | InChI=1S/C14H13IN2/c15-12 -7-3-6-10-11(8-16)13(17-1 4(10)12)9-4-1-2-5-9/h3,6- 7,9,17H,1-2,4-5H2; BBYDGWHLEKHRAJ-UHFFFAOYSA-N |
c1cc2c(c([nH]c2c(c1)I)C3CCCC3)C#N; Ic1cc cc2c1[nH]c(C3CCCC3)c2C#N |
2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile |
| 48603 | YOY | 1 | C28 H47 N5 O14 P2 | InChI=1S/C28H47N5O14P2/c1 -2-3-4-5-6-7-8-9-10-11-12 -19-45-24-22(35)18(44-28( 24)46-19)14-42-49(39,40)4 7-48(37,38)41-13-17-21(34 )23(36)27(43-17)33-16-32- 20-25(29)30-15-31-26(20)3 3/h15-19,21-24,27-28,34-3 6H,2-14H2,1H3,(H,37,38)(H ,39,40)(H2,29,30,31)/t17- ,18+,19+,21-,22-,23-,24+, 27-,28+/m1/s1; KJBRVZZXXRAVKC-XBVYZWAMSA-N |
CCCCCCCCCCCC[CH]1O[CH]2O[CH](CO[P](O)(=O )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n 4cnc5c(N)ncnc45)[CH](O)[CH]2O1; CCCCCCCC CCCC[C@@H]1O[C@@H]2O[C@@H](CO[P](O)(=O)O [P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3 O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O1; C CCCCCCCCCCC[C@H]1O[C@H]2[C@@H]([C@@H](O[ C@H]2O1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H ]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O; CCCCCCCCCCCCC1OC2C(C(OC2O1)COP(=O)(O)OP( =O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O |
[[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 48604 | YOZ | 1 | C12 H22 N4 O3 | InChI=1S/C12H22N4O3/c13-1 2(19)4-1-10(16(7-12)8-17) 11(18)15-9-2-5-14-6-3-9/h 8-10,14,19H,1-7,13H2,(H,1 5,18)/t10-,12+/m0/s1; SWVCDWJYHKCKJJ-CMPLNLGQSA-N |
C1CC(CN(C1C(=O)NC2CCNCC2)C=O)(N)O; N[C]1 (O)CC[CH](N(C1)C=O)C(=O)NC2CCNCC2; C1C[C @@](CN([C@@H]1C(=O)NC2CCNCC2)C=O)(N)O; N [C@@]1(O)CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2 ; OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1 |
(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide; Relebactam, the acylated, desulfated, imine-hydrolysis intermediate |
| 48605 | YP0 | 1 | C24 H17 F N4 O2 | InChI=1S/C24H17FN4O2/c1-1 4-28-29-24(31-14)17-6-4-5 -16(11-17)21-13-23(30)27- 22-12-15(9-10-20(22)26-21 )18-7-2-3-8-19(18)25/h2-1 2H,13H2,1H3,(H,27,30); VWBYRYSGMIRSNX-UHFFFAOYSA-N |
Cc1nnc(o1)c2cccc(c2)C3=Nc4ccc(cc4NC(=O)C 3)c5ccccc5F; Cc1nnc(o1)c1cc(ccc1)C=1CC(= O)Nc2cc(ccc2N=1)c1ccccc1F; Cc1oc(nn1)c2c ccc(c2)C3=Nc4ccc(cc4NC(=O)C3)c5ccccc5F |
(4M,8P)-8-(2-fluorophenyl)-4-[(3P)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-dihydro-2H-1,5-benzodiazepin-2-one |
| 48606 | YP1 CHEMBL180672 DB05695 ZINC000003975668 |
8 | C24 H25 Cl N2 O2 | InChI=1S/C24H25ClN2O2/c1- 24(2,13-17-10-11-18-6-3-4 -7-19(18)12-17)27-15-20(2 8)16-29-23-9-5-8-22(25)21 (23)14-26/h3-12,20,27-28H ,13,15-16H2,1-2H3/t20-/m1 /s1; PZUJQWHTIRWCID-HXUWFJFHSA-N |
CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N )Cl)O; N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1 cc2ccccc2cc1; CC(C)(Cc1ccc2ccccc2c1)NC[C @H](COc3cccc(c3C#N)Cl)O; CC(C)(Cc1ccc2cc ccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N; CC(C) (Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl) c3C#N |
2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile |
| 48607 | YP2 CHEMBL407262 ZINC000000040219 |
3 | C11 H7 N O6 | InChI=1S/C11H7NO6/c13-8(1 4)4-12-9(15)6-2-1-5(11(17 )18)3-7(6)10(12)16/h1-3H, 4H2,(H,13,14)(H,17,18); RPFFHROJAGNUIW-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)O)C(=O)N(C2=O)CC(=O)O; OC (=O)CN1C(=O)c2ccc(cc2C1=O)C(O)=O |
2-(2-hydroxy-2-oxoethyl)-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid |
| 48608 | YP3 | 1 | C17 H13 Br N2 O2 | InChI=1S/C17H13BrN2O2/c18 -13-4-6-16(21)14(9-13)17( 22)20-10-11-3-5-15-12(8-1 1)2-1-7-19-15/h1-9,21H,10 H2,(H,20,22); YSZSLARXPSZHMQ-UHFFFAOYSA-N |
Brc1cc(c(O)cc1)C(=O)NCc1ccc2ncccc2c1; c1 cc2cc(ccc2nc1)CNC(=O)c3cc(ccc3O)Br; Oc1c cc(Br)cc1C(=O)NCc2ccc3ncccc3c2 |
5-bromo-2-hydroxy-N-[(quinolin-6-yl)methyl]benzamide |
| 48609 | YP4 CHEMBL1201284 DB01012 ZINC000001550499 |
12 | C22 H22 F3 N | InChI=1S/C22H22F3N/c1-16( 20-13-5-10-18-9-2-3-12-21 (18)20)26-14-6-8-17-7-4-1 1-19(15-17)22(23,24)25/h2 -5,7,9-13,15-16,26H,6,8,1 4H2,1H3/t16-/m1/s1; VDHAWDNDOKGFTD-MRXNPFEDSA-N |
C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F) (F)F; C[CH](NCCCc1cccc(c1)C(F)(F)F)c2ccc c3ccccc23; CC(c1cccc2c1cccc2)NCCCc3cccc( c3)C(F)(F)F; C[C@@H](NCCCc1cccc(c1)C(F)( F)F)c2cccc3ccccc23; FC(F)(F)c1cccc(CCCNC (C)c2cccc3ccccc32)c1 |
N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine |
| 48610 | YP5 | 1 | C21 H23 Cl N4 O2 | InChI=1S/C21H23ClN4O2/c1- 20(28)11-21(12-20)4-5-26( 21)18(27)15-9-23-19(24-10 -15)25-17-7-13-2-3-16(22) 6-14(13)8-17/h2-3,6,9-10, 17,28H,4-5,7-8,11-12H2,1H 3,(H,23,24,25)/t17-,20-,2 1+/m0/s1; FMXQAKFCTVPOGB-DZFGPLHGSA-N |
CC1(CC2(C1)CCN2C(=O)c3cnc(nc3)NC4Cc5ccc( cc5C4)Cl)O; CC1(CC2(C1)CCN2C(=O)c3cnc(nc 3)N[C@@H]4Cc5ccc(cc5C4)Cl)O; C[C]1(O)C[C ]2(CCN2C(=O)c3cnc(N[CH]4Cc5ccc(Cl)cc5C4) nc3)C1; C[C@@]1(O)C[C@@]2(CCN2C(=O)c3cnc (N[C@@H]4Cc5ccc(Cl)cc5C4)nc3)C1; O=C(c1c nc(NC2Cc3ccc(Cl)cc3C2)nc1)N1CCC21CC(C)(O )C2 |
(2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)[(4s,6S)-6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl]methanone |
| 48611 | YP6 CHEMBL1879649 ZINC000003543629 |
1 | C16 H12 F N3 O2 S | InChI=1S/C16H12FN3O2S/c17 -11-4-3-5-12(8-11)22-9-15 (21)20-16-19-14(10-23-16) 13-6-1-2-7-18-13/h1-8,10H ,9H2,(H,19,20,21); NMSQSTANKRXRFA-UHFFFAOYSA-N |
Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1; c1 ccnc(c1)c2csc(n2)NC(=O)COc3cccc(c3)F |
2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide |
| 48612 | YP8 | 5 | C23 H20 Cl N7 O | InChI=1S/C23H20ClN7O/c1-3 0-10-9-20(28-30)16-7-8-19 (24)17(12-16)14-25-22-27- 23-26-18(13-21(32)31(23)2 9-22)11-15-5-3-2-4-6-15/h 2-10,12-13H,11,14H2,1H3,( H2,25,26,27,29); SOXDVBYVZVNDNX-UHFFFAOYSA-N |
Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C= C(N4)Cc5ccccc5)Cl; Cn1ccc(n1)c2ccc(Cl)c( CNc3nn4C(=O)C=C(Cc5ccccc5)Nc4n3)c2; Cn1c cc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)Cc2cccc c2)c(Cl)cc1 |
(8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 48613 | YP9 | 1 | C25 H23 N5 O3 | InChI=1S/C25H23N5O3/c1-33 -23-10-17(8-15-4-2-3-5-20 (15)23)25(32)30-13-18-11- 29(12-19(18)14-30)24(31)1 6-6-7-21-22(9-16)27-28-26 -21/h2-10,18-19H,11-14H2, 1H3,(H,26,27,28)/t18-,19- /m0/s1; OFGYEQIUHWWSBV-OALUTQOASA-N |
COc1cc(cc2ccccc12)C(=O)N3C[C@@H]4CN(C[C@ H]4C3)C(=O)c5ccc6[nH]nnc6c5; COc1cc(cc2c cccc12)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5c cc6[nH]nnc6c5; COc1cc(cc2c1cccc2)C(=O)N3 C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[ nH]6; COc1cc(cc2ccccc21)C(=O)N1CC2CN(CC2 C1)C(=O)c1cc2nn[NH]c2cc1; COc1cc(cc2c1cc cc2)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6c(c5)n n[nH]6 |
[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone |
| 48614 | YPA CHEMBL86658 DB04270 ZINC000001910340 |
1 | C25 H25 N O4 | InChI=1S/C25H25NO4/c1-2-2 9-24(25(27)28)17-18-11-13 -19(14-12-18)30-16-15-26- 22-9-5-3-7-20(22)21-8-4-6 -10-23(21)26/h3-14,24H,2, 15-17H2,1H3,(H,27,28)/t24 -/m0/s1; WUZIMDSVRIBNNI-DEOSSOPVSA-N |
CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccccc24) cc1)C(O)=O; CCO[CH](Cc1ccc(OCCn2c3ccccc3 c4ccccc24)cc1)C(O)=O; CCOC(Cc1ccc(cc1)OC Cn2c3ccccc3c4c2cccc4)C(=O)O; CCO[C@@H](C c1ccc(cc1)OCCn2c3ccccc3c4c2cccc4)C(=O)O; O=C(O)C(OCC)Cc4ccc(OCCn3c1ccccc1c2c3ccc c2)cc4 |
(S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID |
| 48615 | YPB | 1 | C27 H27 N3 O6 | InChI=1S/C27H27N3O6/c1-4- 30-24-23(25(31)29-27(30)3 3)22-18-10-9-15(2)13-20(1 8)35-12-11-34-19-8-6-5-7- 17(19)14-36-26(32)21(22)1 6(3)28-24/h5-10,13,22,28H ,4,11-12,14H2,1-3H3,(H,29 ,31,33)/t22-/m1/s1; ILMBIUFRDHNTSS-JOCHJYFZSA-N |
CCN1C2=C([C@@H]3c4ccc(cc4OCCOc5ccccc5COC (=O)C3=C(N2)C)C)C(=O)NC1=O; CCN1C(=O)NC( =O)C2=C1NC(=C3[C@H]2c4ccc(C)cc4OCCOc5ccc cc5COC3=O)C; CCN1C(=O)NC(=O)C2=C1NC(=C3[ CH]2c4ccc(C)cc4OCCOc5ccccc5COC3=O)C; CCN 1C2=C(C3c4ccc(cc4OCCOc5ccccc5COC(=O)C3=C (N2)C)C)C(=O)NC1=O; Cc1ccc2c(OCCOc3ccccc 3COC(=O)C3=C(C)NC=4N(CC)C(=O)NC(=O)C=4C3 2)c1 |
(4bS)-1-ethyl-7,20-dimethyl-4b,10,11,21-tetrahydro-2H,17H-dibenzo[12',13':5',6'][1,4,8]trioxacyclotridecino[11',10':4,5]pyrido[2,3-d]pyrimidine-2,4,19(1H,3H)-trione; JJ-II-363A |
| 48616 | YPC | 0 | C50 H95 N O7 S | InChI=1S/C50H95NO7S/c1-4- 7-10-13-16-19-22-24-26-29 -31-34-37-40-48(53)57-42- 45(58-49(54)41-38-35-32-2 8-21-18-15-12-9-6-3)43-59 -44-46(50(55)56)51-47(52) 39-36-33-30-27-25-23-20-1 7-14-11-8-5-2/h45-46H,4-4 4H2,1-3H3,(H,51,52)(H,55, 56)/t45-,46+/m0/s1; LRDSOWCGPSRBHX-CRCOQUFZSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](C( =O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC CCCC; O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C (=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCC C; CCCCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](NC (=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)CCCCCCCC CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C @@H](NC(=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)C CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(CSC C(C(=O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC CCCCCCCC |
S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine |
| 48617 | YPD | 1 | C20 H14 Cl N3 O5 S | InChI=1S/C20H14ClN3O5S/c1 -12-18(11-23-29-12)19(25) 17(10-22)20(26)24-14-4-8- 16(9-5-14)30(27,28)15-6-2 -13(21)3-7-15/h2-9,11,25H ,1H3,(H,24,26)/b19-17-; CRJGEGMPYMIJCM-ZPHPHTNESA-N |
Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1ccc(cc1)S(= O)(=O)c1ccc(Cl)cc1; Cc1oncc1C(O)=C(C#N)C (=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3; Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)S(=O) (=O)c3ccc(cc3)Cl)O; Cc1c(cno1)/C(=C(\C#N )/C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl) /O; Cc1oncc1C(/O)=C(C#N)/C(=O)Nc2ccc(cc2 )[S](=O)(=O)c3ccc(Cl)cc3 |
(2Z)-N-[4-(4-chlorobenzene-1-sulfonyl)phenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide |
| 48618 | YPE ZINC000584905747 |
0 | C24 H19 O5 P | InChI=1S/C24H19O5P/c25-15 -3-1-5-17-7-9-19-11-12-20 -10-8-18(6-2-4-16-29-30(2 6,27)28)22-14-13-21(17)23 (19)24(20)22/h7-14,25H,3- 4,15-16H2,(H2,26,27,28); QWSXKIZRUZWABW-UHFFFAOYSA-N |
c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCO P(=O)(O)O; OCCC#Cc1ccc2ccc3ccc(C#CCCO[P] (O)(O)=O)c4ccc1c2c34; O(P(O)(O)=O)CCC#Cc 1ccc3c2c1ccc4c2c(cc3)ccc4C#CCCO |
4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate |
| 48619 | YPF ZINC000584905737 |
0 | C22 H19 O5 P | InChI=1S/C22H19O5P/c23-13 -3-1-5-17-7-9-19-11-12-20 -10-8-18(16-22(20)21(19)1 5-17)6-2-4-14-27-28(24,25 )26/h7-12,15-16,23H,3-4,1 3-14H2,(H2,24,25,26); JDPQANOZGIUPKU-UHFFFAOYSA-N |
OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O) (O)=O; c1cc2ccc(cc2c3c1ccc(c3)C#CCCO)C#C CCOP(=O)(O)O |
4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate |
| 48620 | YPG CHEMBL4290716 ZINC000584905748 |
20 | C14 H22 N6 O10 P2 | InChI=1S/C14H22N6O10P2/c1 5-14-17-12-11(13(23)18-14 )16-6-20(12)7-3-19(9(21)1 -2-31(24,25)26)4-8(7)30-5 -10(22)32(27,28)29/h6-8,1 0,22H,1-5H2,(H2,24,25,26) (H2,27,28,29)(H3,15,17,18 ,23)/t7-,8-,10+/m1/s1; RBYFDIJTTUISNF-MRTMQBJTSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3OC [C@@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O; c1nc2c(n1C3CN(CC3OCC(O)P(=O)(O)O)C(=O)C CP(=O)(O)O)N=C(NC2=O)N; c1nc2c(n1[C@@H]3 CN(C[C@H]3OC[C@@H](O)P(=O)(O)O)C(=O)CCP( =O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N 1)[CH]3CN(C[CH]3OC[CH](O)[P](O)(O)=O)C(= O)CC[P](O)(O)=O |
[3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid; [3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine |
| 48621 | YPH CHEMBL2398642 ZINC000096272623 |
1 | C34 H36 N6 O4 | InChI=1S/C34H36N6O4/c41-2 8-15-18-40(19-16-28)20-21 -43-29-12-8-25(9-13-29)31 -22-30-32(36-23-37-33(30) 44-31)35-17-14-24-6-10-27 (11-7-24)39-34(42)38-26-4 -2-1-3-5-26/h1-13,22-23,2 8,41H,14-21H2,(H,35,36,37 )(H2,38,39,42); WEVRAOPLGYJTLY-UHFFFAOYSA-N |
O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc 34)c6ccc(OCCN5CCC(O)CC5)cc6; c1ccc(cc1)N C(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc( cc5)OCCN6CCC(CC6)O; OC1CCN(CCOc2ccc(cc2) c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c 4c3)CC1 |
1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea |
| 48622 | YPI CHEMBL5778373 |
1 | C27 H23 F3 N6 O3 | InChI=1S/C27H23F3N6O3/c28 -27(29,30)13-39-24-16-4-2 -1-3-14(16)7-23(31-24)26( 38)36-11-19-17-9-35(10-18 (17)20(19)12-36)25(37)15- 5-6-21-22(8-15)33-34-32-2 1/h1-8,17-20H,9-13H2,(H,3 2,33,34); SVMYVCAWPRQJHP-UHFFFAOYSA-N |
c1ccc2c(c1)cc(nc2OCC(F)(F)F)C(=O)N3CC4C5 CN(CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7; c1cc c2c(c1)cc(nc2OCC(F)(F)F)C(=O)N3C[C@H]4[C @@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6 )nn[nH]7; FC(F)(F)COc1nc(cc2ccccc12)C(=O )N3C[C@@H]4[C@H]5CN(C[C@H]5[C@@H]4C3)C(= O)c6ccc7[nH]nnc7c6; FC(F)(F)COc1nc(cc2cc ccc21)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2n n[NH]c2cc1; FC(F)(F)COc1nc(cc2ccccc12)C( =O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6 ccc7[nH]nnc7c6 |
[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][1-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]methanone |
| 48623 | YPK | 2 | C26 H41 N7 O3 | InChI=1S/C26H41N7O3/c1-18 (2)22-16-27-33-23(15-19(3 )28-25(22)33)29-20-8-12-3 1(13-9-20)26(35)36-21-10- 14-32(17-21)24(34)7-6-11- 30(4)5/h15-16,18,20-21,29 H,6-14,17H2,1-5H3/t21-/m0 /s1; GRQNIAZNGVLLKQ-NRFANRHFSA-N |
Cc1cc(n2c(n1)c(cn2)C(C)C)NC3CCN(CC3)C(=O )OC4CCN(C4)C(=O)CCCN(C)C; Cc1cc(n2c(n1)c (cn2)C(C)C)NC3CCN(CC3)C(=O)O[C@H]4CCN(C4 )C(=O)CCCN(C)C; CC(C)c1cnn2c(NC3CCN(CC3) C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc1 2; CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[C@H]4C CN(C4)C(=O)CCCN(C)C)cc(C)nc12 |
[(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate; HYDROXYETHYLAMINE BACE INHIBITOR |
| 48624 | YPL | 1 | C18 H16 Br N3 O2 | InChI=1S/C18H16BrN3O2/c1- 22-11-14(10-21-22)13-4-2- 3-12(7-13)9-20-18(24)16-8 -15(19)5-6-17(16)23/h2-8, 10-11,23H,9H2,1H3,(H,20,2 4); NPLRYEHCUMHYPR-UHFFFAOYSA-N |
Cn1cc(cn1)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2 ; Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)cc c1; Cn1cc(cn1)c2cccc(c2)CNC(=O)c3cc(ccc3 O)Br |
5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide |
| 48625 | YPM | 2 | C29 H36 N2 O | InChI=1S/C29H36N2O/c30-24 -11-13-25(14-12-24)31-26( 32)29-17-21-15-27(19-29,2 2-7-3-1-4-8-22)18-28(16-2 1,20-29)23-9-5-2-6-10-23/ h1-10,21,24-25H,11-20,30H 2,(H,31,32)/t21-,24-,25-, 27-,28+,29-; NVUHXOGQIOZZGY-AVGVDBRCSA-N |
c1ccc(cc1)C23CC4CC(C2)(CC(C4)(C3)C(=O)NC 5CCC(CC5)N)c6ccccc6; N[C@H]1CC[C@@H](CC1 )NC(=O)C23CC4C[C@](C2)(C[C@@](C4)(C3)c5c cccc5)c6ccccc6; N[CH]1CC[CH](CC1)NC(=O)C 23CC4C[C](C2)(C[C](C4)(C3)c5ccccc5)c6ccc cc6; O=C(NC1CCC(N)CC1)C12CC3CC(CC(C3)(C1 )c1ccccc1)(C2)c1ccccc1; c1ccc(cc1)[C@]23 CC4C[C@](C2)(CC(C4)(C3)C(=O)NC5CCC(CC5)N )c6ccccc6 |
(1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide |
| 48626 | YPN ZINC000002170051 |
2 | C7 H8 Cl N O S | InChI=1S/C7H8ClNOS/c8-6-1 -2-7(9-5-6)11-4-3-10/h1-2 ,5,10H,3-4H2; KLOJLJIHCJJDCT-UHFFFAOYSA-N |
c1cc(ncc1Cl)SCCO; OCCSc1ccc(Cl)cn1 | 2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL |
| 48627 | YPO | 1 | C18 H17 F3 N2 O2 | InChI=1S/C18H17F3N2O2/c1- 11(24)23-16-8-5-13(10-15( 16)22)17(25)9-4-12-2-6-14 (7-3-12)18(19,20)21/h2-3, 5-8,10H,4,9,22H2,1H3,(H,2 3,24); NRSSDQYXMLRGOQ-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1N)C(=O)CCc2ccc(cc2)C(F)( F)F; O=C(C)Nc1ccc(cc1N)C(=O)CCc1ccc(cc1) C(F)(F)F |
N-(2-amino-4-{3-[4-(trifluoromethyl)phenyl]propanoyl}phenyl)acetamide |
| 48628 | YPP ZINC000077312497 |
12 | C23 H29 N5 O8 S | InChI=1S/C23H29N5O8S/c1-4 -27-10-11-28(19(31)18(27) 30)22(36)25-13(12-8-6-5-7 -9-12)16(29)24-14(20(32)3 3)17-26-15(21(34)35)23(2, 3)37-17/h5-9,13-15,17,26H ,4,10-11H2,1-3H3,(H,24,29 )(H,25,36)(H,32,33)(H,34, 35)/t13-,14+,15+,17-/m1/s 1; OKSUEATVFIVTFV-WBTNSWJXSA-N |
CCN1CCN(C(=O)N[CH](C(=O)N[CH]([CH]2N[CH] (C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C 1=O; CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc cc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C )C(=O)O)C(=O)O; O=C(NC(C(=O)O)C1SC(C(N1) C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O )N(CC)CC3; CCN1CCN(C(=O)C1=O)C(=O)NC(c2c cccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O )O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C @@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)c3c cccc3)C(=O)C1=O |
Hydrolyzed piperacillin; (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| 48629 | YPQ CHEMBL5095086 DB21561 |
2 | C12 H14 F6 N2 O2 | InChI=1S/C12H14F6N2O2/c13 -11(14,15)2-1-9(21)20-5-3 -10(4-6-20)7-8(19-22-10)1 2(16,17)18/h1-7H2; ZEAVKHMQTZBUND-UHFFFAOYSA-N |
C1CN(CCC12CC(=NO2)C(F)(F)F)C(=O)CCC(F)(F )F; FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)C( F)(F)F |
4,4,4-tris(fluoranyl)-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one |
| 48630 | YPR ZINC000098209650 |
0 | C21 H20 N2 O4 | InChI=1S/C21H20N2O4/c1-26 -14-7-8-16-18(9-14)23-17( 13-5-3-2-4-6-13)11-20(16) 27-15-10-19(21(24)25)22-1 2-15/h2-9,11,15,19,22H,10 ,12H2,1H3,(H,24,25)/t15-, 19+/m1/s1; GCPWMVSFJGFCCB-BEFAXECRSA-N |
O=C(O)C4NCC(Oc1cc(nc2c1ccc(OC)c2)c3ccccc 3)C4; COc1ccc2c(c1)nc(cc2OC3CC(NC3)C(=O) O)c4ccccc4; COc1ccc2c(O[CH]3CN[CH](C3)C( O)=O)cc(nc2c1)c4ccccc4; COc1ccc2c(c1)nc( cc2O[C@@H]3C[C@H](NC3)C(=O)O)c4ccccc4; C Oc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc 2c1)c4ccccc4 |
(4R)-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-proline |
| 48631 | YPS | 2 | C26 H38 N2 O2 | InChI=1S/C26H38N2O2/c1-2- 30-18-24-12-19-13-25(15-2 4,20-6-4-3-5-7-20)17-26(1 4-19,16-24)23(29)28-22-10 -8-21(27)9-11-22/h3-7,19, 21-22H,2,8-18,27H2,1H3,(H ,28,29)/t19-,21-,22-,24-, 25+,26-/m0/s1; QUVAMRWCRBWKIJ-OKWRYAMFSA-N |
CCOCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(C C4)N)c5ccccc5; CCOC[C@]12C[C@@H]3C[C@](C 1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC [C@H](N)CC5; O=C(NC1CCC(N)CC1)C12CC3CC(C C(COCC)(C3)C1)(C2)c1ccccc1; CCOC[C@@]12C [C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CC C(CC4)N)c5ccccc5; CCOC[C]12C[CH]3C[C](C1 )(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH] (N)CC5 |
(1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide |
| 48632 | YPT | 1 | H4 I2 N2 Pt | InChI=1S/2HI.2H2N.Pt/h2*1 H;2*1H2;/q;;2*-1;+4/p-2; YCMIPFLLWKNMSJ-UHFFFAOYSA-L |
[I-]|[Pt++](|[I-])(N)N; [I-][Pt+2]([I-]) (N)N; N[Pt+2](N)([I-])[I-] |
cis-diamino(diiodo)platinum |
| 48633 | YPU | 3 | C18 H15 Br F N3 O2 | InChI=1S/C18H15BrFN3O2/c1 -23-10-13(9-22-23)11-2-4- 16(20)12(6-11)8-21-18(25) 15-7-14(19)3-5-17(15)24/h 2-7,9-10,24H,8H2,1H3,(H,2 1,25); JGBYCTRORHGCLI-UHFFFAOYSA-N |
Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O )c2; Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O )c(F)cc1; Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3 cc(ccc3O)Br)F |
5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide |
| 48634 | YPV ZINC000002685254 |
2 | C17 H19 N O5 S | InChI=1S/C17H19NO5S/c1-2- 3-4-12-5-7-13(8-6-12)18-2 4(22,23)14-9-10-16(19)15( 11-14)17(20)21/h5-11,18-1 9H,2-4H2,1H3,(H,20,21); AJISVEXLPBAKLT-UHFFFAOYSA-N |
CCCCc1ccc(cc1)NS(=O)(=O)c2ccc(c(c2)C(=O) O)O; CCCCc1ccc(N[S](=O)(=O)c2ccc(O)c(c2) C(O)=O)cc1; Oc1ccc(cc1C(=O)O)S(=O)(=O)Nc 1ccc(CCCC)cc1 |
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid |
| 48635 | YPW CHEMBL3286812 ZINC000098209651 |
1 | C20 H20 F N5 O3 | InChI=1S/C20H20FN5O3/c1-1 1(15-9-12(21)6-7-13(15)18 (27)23-2)29-20-17(22)25-1 0-16(26-20)14-5-4-8-24-19 (14)28-3/h4-11H,1-3H3,(H2 ,22,25)(H,23,27)/t11-/m1/ s1; AMLQLZSHSQNJKQ-LLVKDONJSA-N |
Fc1cc(c(C(=O)NC)cc1)C(Oc3nc(c2cccnc2OC)c nc3N)C; C[C@H](c1cc(ccc1C(=O)NC)F)Oc2c(n cc(n2)c3cccnc3OC)N; CC(c1cc(ccc1C(=O)NC) F)Oc2c(ncc(n2)c3cccnc3OC)N; CNC(=O)c1ccc (F)cc1[CH](C)Oc2nc(cnc2N)c3cccnc3OC; CNC (=O)c1ccc(F)cc1[C@@H](C)Oc2nc(cnc2N)c3cc cnc3OC |
2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide |
| 48636 | YPZ ZINC000098209652 |
0 | C15 H15 N3 O4 | InChI=1S/C15H15N3O4/c16-1 1(15(21)22)6-9-7-12(14(20 )8-13(9)19)18-17-10-4-2-1 -3-5-10/h1-5,7-8,11,17,20 H,6,16H2,(H,21,22)/b18-12 -/t11-/m0/s1; HWMLKSHHDSRXER-YXQUIRMVSA-N |
N[CH](CC1=CC(=NNc2ccccc2)C(=CC1=O)O)C(O) =O; c1ccc(cc1)NN=C2C=C(C(=O)C=C2O)CC(C(= O)O)N; c1ccc(cc1)N/N=C\2/C=C(C(=O)C=C2O) C[C@@H](C(=O)O)N; O=C2C=C(O)\C(=N/Nc1ccc cc1)C=C2CC(C(=O)O)N; N[C@@H](CC1=C/C(=N/ Nc2ccccc2)C(=CC1=O)O)C(O)=O |
3-[(3Z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cyclohexa-1,4-dien-1-yl]-L-alanine |
| 48637 | YQ0 CHEMBL5983853 |
1 | C27 H36 F N5 O6 S | InChI=1S/C27H36FN5O6S/c28 -27(40(29,36)37)5-7-31(8- 6-27)26(35)33-15-21-13-32 (14-22(21)16-33)25(34)20- 11-23(19-1-2-19)30-24(12- 20)39-17-18-3-9-38-10-4-1 8/h11-12,18-19H,1-10,13-1 7H2,(H2,29,36,37); AHTXEBBIVIUPPJ-UHFFFAOYSA-N |
NS(=O)(=O)C1(F)CCN(CC1)C(=O)N1CC=2CN(CC= 2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1; N[ S](=O)(=O)C1(F)CCN(CC1)C(=O)N2CC3=C(C2)C N(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6; c 1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C 4)CN(C5)C(=O)N6CCC(CC6)(F)S(=O)(=O)N |
1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-4-fluoropiperidine-4-sulfonamide |
| 48638 | YQ1 | 3 | C20 H44 N | InChI=1S/C20H44N/c1-5-9-1 3-17-21(18-14-10-6-2,19-1 5-11-7-3)20-16-12-8-4/h5- 20H2,1-4H3; BTVOGRXNCYUFMB-UHFFFAOYSA-N |
CCCCC[N](CCCCC)(CCCCC)CCCCC | 1-(tripentyl-$l^{4}-azanyl)pentane |
| 48639 | YQ2 | 2 | C23 H27 N4 O3 | InChI=1S/C23H26N4O3/c1-15 -12-18(16(2)24-19-9-5-4-8 -17(19)23(29)30)22-25-20( 13-21(28)27(22)14-15)26-1 0-6-3-7-11-26/h4-5,8-9,12 ,14,16,24H,3,6-7,10-11,13 H2,1-2H3/p+1/t16-/m1/s1; QCAAPBLGXMBOBO-MRXNPFEDSA-O |
O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC 2=O)N1CCCCC1; Cc1cc(c2[n+](c1)C(=O)CC(=N 2)N3CCCCC3)C(C)Nc4ccccc4C(=O)O; C[CH](Nc 1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23 )N4CCCCC4; C[C@@H](Nc1ccccc1C(O)=O)c2cc( C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4; Cc1cc(c2 [n+](c1)C(=O)CC(=N2)N3CCCCC3)[C@@H](C)Nc 4ccccc4C(=O)O |
2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid |
| 48640 | YQ3 | 1 | C21 H16 Cl N3 O2 | InChI=1S/C21H16ClN3O2/c1- 13-2-3-16(18(22)8-13)15-9 -17(21(26)27)20-19(10-15) 24-12-25(20)11-14-4-6-23- 7-5-14/h2-10,12H,11H2,1H3 ,(H,26,27); BLIMBRVIWSATHU-UHFFFAOYSA-N |
Cc1ccc(c2cc3ncn(Cc4ccncc4)c3c(c2)C(=O)O) c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3 Cc4ccncc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3nc n(Cc4ccncc4)c3c(c2)C(O)=O |
(5M)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1H-benzimidazole-7-carboxylic acid |
| 48641 | YQ4 | 2 | C26 H40 N O | InChI=1S/C26H40NO/c1-4-7- 19-27(20-8-5-2,21-9-6-3)2 2-23-15-17-25(18-16-23)26 (28)24-13-11-10-12-14-24/ h10-18,26,28H,4-9,19-22H2 ,1-3H3/t26-/m1/s1; DQUWSYFZBXCPSD-AREMUKBSSA-N |
CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)C(c2ccccc2 )O; CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)[CH](O )c2ccccc2; CCCC[N](CCCC)(CCCC)Cc1ccc(cc1 )[C@H](O)c2ccccc2; CCCC[N](CCCC)(CCCC)Cc 1ccc(cc1)[C@@H](c2ccccc2)O |
(~{R})-phenyl-[4-[(tributyl-$l^{4}-azanyl)methyl]phenyl]methanol |
| 48642 | YQ5 CHEMBL6010027 |
1 | C25 H24 F4 N8 O4 S | InChI=1S/C25H24F4N8O4S/c1 -14-32-34-37(33-14)13-16- 6-19(25(27,28)29)4-2-15(1 6)3-5-22(38)35-9-17-11-36 (12-18(17)10-35)24(39)23- 21(26)7-20(8-31-23)42(30, 40)41/h2,4,6-8H,3,5,9-13H 2,1H3,(H2,30,40,41); KZWCVIBEUNXBPZ-UHFFFAOYSA-N |
NS(=O)(=O)c1cc(F)c(nc1)C(=O)N1CC=2CN(CC= 2C1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F ; Cc1nnn(Cc2cc(ccc2CCC(=O)N3CC4=C(C3)CN( C4)C(=O)c5ncc(cc5F)[S](N)(=O)=O)C(F)(F)F )n1; Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CC4=C( C3)CN(C4)C(=O)c5c(cc(cn5)S(=O)(=O)N)F)C( F)(F)F |
5-fluoro-6-[5-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide |
| 48643 | YQ7 CHEMBL4863477 |
1 | C16 H12 Cl N5 O | InChI=1S/C16H12ClN5O/c1-8 -7-18-4-3-10(8)11-5-12-14 (6-13(11)17)20-16(23)22-1 5(12)19-9(2)21-22/h3-7H,1 -2H3,(H,20,23); FVTXWRGKBOWNPA-UHFFFAOYSA-N |
Cc1cnccc1c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl; Cc1cnccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4) C; Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc 4C |
(4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one |
| 48644 | YQ8 | 1 | C19 H16 Cl N3 O2 | InChI=1S/C19H16ClN3O2/c1- 11-8-14-17-15(9-16(24-2)1 8(14)25-3)21-10-22-19(17) 23(11)13-6-4-12(20)5-7-13 /h4-10H,1-3H3; JOBFAFOYRWCTPD-UHFFFAOYSA-N |
COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl) cc4; CC1=Cc2c3c(cc(c2OC)OC)ncnc3N1c4ccc( cc4)Cl; Clc1ccc(cc1)N1C(C)=Cc2c(OC)c(cc3 ncnc1c32)OC |
4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline |
| 48645 | YQ9 | 1 | C26 H25 F3 N6 O3 | InChI=1S/C26H25F3N6O3/c27 -26(28,29)12-38-23-16(13- 1-2-13)5-15(7-30-23)25(37 )35-10-19-17-8-34(9-18(17 )20(19)11-35)24(36)14-3-4 -21-22(6-14)32-33-31-21/h 3-7,13,17-20H,1-2,8-12H2, (H,31,32,33); ODUJWCLJMROQME-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H] 5[C@H]4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F) C7CC7)nn[nH]2; c1cc2c(cc1C(=O)N3CC4C(C3) C5C4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)C7C C7)nn[nH]2; FC(F)(F)COc1ncc(cc1C2CC2)C(= O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6c cc7[nH]nnc7c6; FC(F)(F)COc1ncc(cc1C2CC2) C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3 )C(=O)c6ccc7[nH]nnc7c6; FC(F)(F)COc1ncc( cc1C1CC1)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1c c2nn[NH]c2cc1 |
[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone |
| 48646 | YQA | 1 | C7 H7 N O5 | InChI=1S/C7H7NO5/c9-3-1-4 (6(10)11)5(7(12)13)8-2-3/ h2-3,9H,1H2,(H,10,11)(H,1 2,13)/t3-/m1/s1; DNLLCWBTFPFCLN-GSVOUGTGSA-N |
C1[C@H](C=NC(=C1C(=O)O)C(=O)O)O; C1C(C=N C(=C1C(=O)O)C(=O)O)O; O[C@@H]1CC(=C(N=C1 )C(O)=O)C(O)=O; O[CH]1CC(=C(N=C1)C(O)=O) C(O)=O |
5-hydroxy,-4,5-dihydroquinolinate |
| 48647 | YQB CHEMBL5414256 |
2 | C24 H25 N5 O3 | InChI=1S/C24H25N5O3/c1-15 -12-18(16(2)26-20-9-5-4-8 -17(20)24(31)32)22-27-21( 28-10-6-3-7-11-28)19(13-2 5)23(30)29(22)14-15/h4-5, 8-9,12,14,16,26H,3,6-7,10 -11H2,1-2H3,(H,31,32)/t16 -/m1/s1; KKORABQVCKPBGA-MRXNPFEDSA-N |
C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C(= C(N=C23)N4CCCCC4)C#N)C; CC1=CN2C(=NC(=C( C2=O)C#N)N3CCCCC3)C(=C1)[C@@H](C)Nc4cccc c4C(=O)O; O=C(O)c1ccccc1NC(C)C1=CC(C)=CN 2C1=NC(=C(C#N)C2=O)N1CCCCC1; C[C@@H](Nc1 ccccc1C(O)=O)C2=CC(=CN3C(=O)C(=C(N=C23)N 4CCCCC4)C#N)C; CC1=CN2C(=NC(=C(C2=O)C#N) N3CCCCC3)C(=C1)C(C)Nc4ccccc4C(=O)O |
(3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium |
| 48648 | YQC | 1 | C24 H22 Cl N7 O | InChI=1S/C24H22ClN7O/c1-3 1-12-11-21(29-31)17-8-10- 20(25)18(13-17)15-26-23-2 8-24-27-19(14-22(33)32(24 )30-23)9-7-16-5-3-2-4-6-1 6/h2-6,8,10-14H,7,9,15H2, 1H3,(H2,26,27,28,30); RKWQTJRTEKUTHG-UHFFFAOYSA-N |
Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc 5ccccc5)Nc4n3)c2; Cn1ccc(n1)c1cc(CNc2nc3 NC(=CC(=O)n3n2)CCc2ccccc2)c(Cl)cc1; Cn1c cc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4 )CCc5ccccc5)Cl |
(8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 48649 | YQD CHEMBL4863017 |
1 | C18 H16 Cl N5 O3 S | InChI=1S/C18H16ClN5O3S/c1 -9-6-11(23-28(3,26)27)4-5 -12(9)13-7-14-16(8-15(13) 19)21-18(25)24-17(14)20-1 0(2)22-24/h4-8,23H,1-3H3, (H,21,25); RXWRFWXLZLLXSL-UHFFFAOYSA-N |
Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S] (C)(=O)=O)cc4C; Cc1cc(ccc1c2cc-3c(cc2Cl) NC(=O)n4c3nc(n4)C)NS(=O)(=O)C; CS(=O)(=O )Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23) cc1Cl |
N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide |
| 48650 | YQF | 2 | C15 H17 F4 N O | InChI=1S/C15H17F4NO/c16-1 3-3-1-11(2-4-13)12-6-9-20 (10-7-12)14(21)5-8-15(17, 18)19/h1-4,12H,5-10H2; ITAKDOUYMNISSA-UHFFFAOYSA-N |
Fc1ccc(cc1)C2CCN(CC2)C(=O)CCC(F)(F)F; c1 cc(ccc1C2CCN(CC2)C(=O)CCC(F)(F)F)F |
4,4,4-tris(fluoranyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]butan-1-one |
| 48651 | YQG CHEMBL4863322 |
2 | C20 H16 Cl N7 O3 S | InChI=1S/C20H16ClN7O3S/c1 -10-7-12(27-32(30,31)19-2 2-5-6-23-19)3-4-13(10)14- 8-15-17(9-16(14)21)25-20( 29)28-18(15)24-11(2)26-28 /h3-9,27H,1-2H3,(H,22,23) (H,25,29); MJDFVGVHKKUOFT-UHFFFAOYSA-N |
Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4) C)NS(=O)(=O)c5[nH]ccn5; Cc1nn2C(=O)Nc3cc (Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]cc n5)cc4C; O=S(=O)(Nc1ccc(c(C)c1)c1cc2c(NC (=O)n3nc(C)nc23)cc1Cl)c1ncc[NH]1 |
N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide |
| 48652 | YQH | 1 | C16 H13 N3 O4 | InChI=1S/C16H13N3O4/c1-9( 20)11-3-5-12(6-4-11)19-16 (22)13(7-17)15(21)14-8-18 -23-10(14)2/h3-6,8,21H,1- 2H3,(H,19,22)/b15-13-; QDFLPOTVNLFIHJ-SQFISAMPSA-N |
Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)C(=O) C)O; Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ccc(c c2)C(=O)C)/O; CC(=O)c1ccc(NC(=O)C(C#N)=C (O)c2cnoc2C)cc1; Cc1oncc1C(/O)=C(\C#N)C( =O)Nc1ccc(cc1)C(C)=O; CC(=O)c1ccc(NC(=O) /C(C#N)=C(O)/c2cnoc2C)cc1 |
(2Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide |
| 48653 | YQI | 2 | C8 H11 N3 O3 | InChI=1S/C8H11N3O3/c1-2-5 (8(13)14)10-7(12)6-3-4-9- 11-6/h3-5H,2H2,1H3,(H,9,1 1)(H,10,12)(H,13,14)/t5-/ m0/s1; ASNWLZWZIDHNOQ-YFKPBYRVSA-N |
CC[CH](NC(=O)c1cc[nH]n1)C(O)=O; CC[C@@H] (C(=O)O)NC(=O)c1cc[nH]n1; CCC(C(=O)O)NC( =O)c1cc[nH]n1; CC[C@H](NC(=O)c1cc[nH]n1) C(O)=O |
(2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid |
| 48654 | YQJ | 2 | C21 H34 N6 O2 | InChI=1S/C21H34N6O2/c1-25 (2)10-7-9-22-21-23-17-13- 19(29-6)18(28-5)12-16(17) 20(24-21)27-11-8-15(14-27 )26(3)4/h12-13,15H,7-11,1 4H2,1-6H3,(H,22,23,24); YLRHAJMWBVABHS-UHFFFAOYSA-N |
CN(C)CCCNc1nc2cc(c(cc2c(n1)N3CCC(C3)N(C) C)OC)OC; CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n 1)N1CCC(C1)N(C)C; COc1cc2nc(NCCCN(C)C)nc (N3CCC(C3)N(C)C)c2cc1OC |
N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine |
| 48655 | YQK | 4 | C19 H20 N3 O9 P | InChI=1S/C19H20N3O9P/c1-1 0-16(23)12(11(7-20-10)9-3 1-32(28,29)30)8-21-15(17( 24)25)6-19(27)13-4-2-3-5- 14(13)22-18(19)26/h2-5,7- 8,20,23,27H,6,9H2,1H3,(H, 22,26)(H,24,25)(H2,28,29, 30)/b12-8-,21-15+/t19-/m0 /s1; MNDDBLQWOZGYHE-LDSSDFKRSA-N |
O=P(O)(O)OCC/1=CNC(C)=C(O)C\1=C\N=C(/CC1 (O)c2ccccc2NC1=O)C(=O)O; CC1=C(O)C(=C\N= C(C[C@@]2(O)C(=O)Nc3ccccc23)C(O)=O)/C(=C N1)CO[P](O)(O)=O; CC1=C(C(=CN=C(CC2(c3cc ccc3NC2=O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O; CC1=C(/C(=C\N=C(/C[C@@]2(c3ccccc3NC2=O) O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O; CC1=C(O )C(=CN=C(C[C]2(O)C(=O)Nc3ccccc23)C(O)=O) C(=CN1)CO[P](O)(O)=O |
(2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic acid |
| 48656 | YQL | 1 | C20 H20 Cl N3 O3 | InChI=1S/C20H20ClN3O3/c1- 12-2-3-14(16(21)8-12)13-9 -15(20(25)26)19-17(10-13) 22-18(23-19)11-24-4-6-27- 7-5-24/h2-3,8-10H,4-7,11H 2,1H3,(H,22,23)(H,25,26); VUKBMIDXDNOSLK-UHFFFAOYSA-N |
Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)CN4C COCC4)C(=O)O; O=C(O)c1cc(cc2[NH]c(CN3CCO CC3)nc12)c1ccc(C)cc1Cl; Cc1ccc(c(Cl)c1)c 2cc3[nH]c(CN4CCOCC4)nc3c(c2)C(O)=O |
(6M)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1H-benzimidazole-4-carboxylic acid |
| 48657 | YQM CHEMBL4597183 ZINC000200151468 |
1 | C27 H31 F N4 O8 | InChI=1S/C27H31FN4O8/c1-3 1(2)20-13-8-11-7-12-14(28 )9-15(30-16(33)10-32-5-3- 4-6-32)21(34)18(12)22(35) 17(11)24(37)27(13,40)25(3 8)19(23(20)36)26(29)39/h9 ,11,13,20,34-35,38,40H,3- 8,10H2,1-2H3,(H2,29,39)(H ,30,33)/t11-,13-,20-,27-/ m0/s1; AKLMFDDQCHURPW-ISIOAQNYSA-N |
CN(C)[CH]1[CH]2C[CH]3Cc4c(F)cc(NC(=O)CN5 CCCC5)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O )C1=O)O)O; O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C (=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O )CN1CCCC1; CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4 c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C @]2(O)C(=C(C(N)=O)C1=O)O)O; CN(C)[C@H]1[ C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=O)[C@@ ]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC C5)F; CN(C)C1C2CC3Cc4c(cc(c(c4C(=C3C(=O) C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC C5)F |
Eravacycline |
| 48658 | YQN | 4 | C28 H33 N5 O4 | InChI=1S/C28H33N5O4/c1-28 (2,3)19-11-13-21(14-12-19 )33(26(36)22-17-30-27(37) 32-24(22)34)23(18-8-7-15- 29-16-18)25(35)31-20-9-5- 4-6-10-20/h7-8,11-17,20,2 2-23H,4-6,9-10H2,1-3H3,(H ,31,35)(H,32,34,37)/t22-, 23-/m0/s1; IZDUHWAQOVIQDS-GOTSBHOMSA-N |
CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2) c3cccnc3)C(=O)[CH]4C=NC(=O)NC4=O; CC(C)( C)c1ccc(cc1)N([C@@H](c2cccnc2)C(=O)NC3CC CCC3)C(=O)C4C=NC(=O)NC4=O; CC(C)(C)c1ccc (cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)C4 C=NC(=O)NC4=O; CC(C)(C)c1ccc(cc1)N([C@H] (C(=O)NC2CCCCC2)c3cccnc3)C(=O)[C@H]4C=NC (=O)NC4=O |
~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide |
| 48659 | YQO | 2 | C13 H10 Cl2 N2 O3 | InChI=1S/C13H10Cl2N2O3/c1 4-7-1-2-8(9(15)5-7)10-6-1 3(20-17-10)4-3-11(18)16-1 2(13)19/h1-2,5H,3-4,6H2,( H,16,18,19)/t13-/m0/s1; KFAVXUHSPFYSLI-ZDUSSCGKSA-N |
c1cc(c(cc1Cl)Cl)C2=NOC3(C2)CCC(=O)NC3=O; Clc1ccc(c(Cl)c1)C2=NO[C]3(CCC(=O)NC3=O) C2; c1cc(c(cc1Cl)Cl)C2=NO[C@]3(C2)CCC(=O )NC3=O; Clc1ccc(c(Cl)c1)C2=NO[C@@]3(CCC( =O)NC3=O)C2 |
(5S)-3-(2,4-dichlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
| 48660 | YQP | 4 | C14 H21 N3 O7 S | InChI=1S/C14H21N3O7S/c1-2 5(5-3-7(15)13(21)22)6-8-1 0(19)11(20)12(24-8)17-4-2 -9(18)16-14(17)23/h2,4,7- 8,10-12,19-20H,1,3,5-6,15 H2,(H,21,22)(H,16,18,23)/ t7-,8+,10+,11+,12+,25-/m0 /s1; HBPDMWXHIXRRKQ-GGUSWIIGSA-N |
N[CH](CC[S](=C)C[CH]1O[CH]([CH](O)[CH]1O )N2C=CC(=O)NC2=O)C(O)=O; C=S(CC[C@@H](C( =O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C =CC(=O)NC2=O)O)O; N[C@@H](CC[S](=C)C[C@H ]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2= O)C(O)=O; O=C(O)C(N)CCS(=C)CC1OC(N2C=CC( =O)NC2=O)C(O)C1O; C=S(CCC(C(=O)O)N)CC1C( C(C(O1)N2C=CC(=O)NC2=O)O)O |
(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid |
| 48661 | YQQ | 2 | C19 H16 Br N3 O4 S | InChI=1S/C19H16BrN3O4S/c2 0-12-4-5-16(24)15(7-12)18 (27)21-9-11-2-1-3-13(6-11 )22-19-23-14(10-28-19)8-1 7(25)26/h1-7,10,24H,8-9H2 ,(H,21,27)(H,22,23)(H,25, 26); CANFWKOSIVKKCK-UHFFFAOYSA-N |
Brc1cc(c(O)cc1)C(=O)NCc1cc(ccc1)Nc1nc(cs 1)CC(=O)O; OC(=O)Cc1csc(Nc2cccc(CNC(=O)c 3cc(Br)ccc3O)c2)n1; c1cc(cc(c1)Nc2nc(cs2 )CC(=O)O)CNC(=O)c3cc(ccc3O)Br |
(2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid |
| 48662 | YQR | 1 | C22 H25 N5 O4 | InChI=1S/C22H25N5O4/c1-12 (27-11-22(31-21(27)30)6-1 3(7-22)8-23)15-4-3-5-16-1 7(14-9-24-26(2)10-14)19(2 0(28)29)25-18(15)16/h3-5, 9-10,12-13,25H,6-8,11,23H 2,1-2H3,(H,28,29)/t12-,13 -,22-/m0/s1; BKNRKINLTFUPKK-MZFXBISCSA-N |
C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)C)C(=O )O)N4CC5(CC(C5)CN)OC4=O; C[CH](N1C[C]2(C [CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c 4c5cnn(C)c5; CC(c1cccc2c1[nH]c(c2c3cnn(c 3)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@H]( N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[n H]c(C(O)=O)c4c5cnn(C)c5 |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-methylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid |
| 48663 | YQS | 1 | C10 H17 N2 O13 P3 S | InChI=1S/C10H17N2O13P3S/c 1-5-3-12(10(15)11-9(5)14) 8-2-6(13)7(23-8)4-22-28(2 1,29)25-27(19,20)24-26(16 ,17)18/h3,6-8,13H,2,4H2,1 H3,(H,19,20)(H,21,29)(H,1 1,14,15)(H2,16,17,18)/t6- ,7+,8+,28-/m0/s1; PXHHTOSRELKWOE-ISVKTPMGSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(OP(= O)(O)OP(=O)(O)O)S)O; CC1=CN(C(=O)NC1=O)[ C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(OP(=O) (O)OP(=O)(O)O)S)O; CC1=CN([C@H]2C[C@H](O )[C@@H](CO[P@@](S)(=O)O[P](O)(=O)O[P](O) (O)=O)O2)C(=O)NC1=O; CC1=CN([CH]2C[CH](O )[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)= O)O2)C(=O)NC1=O |
[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate |
| 48664 | YQT CHEMBL5570490 |
1 | C16 H11 N3 | InChI=1S/C16H11N3/c1-4-17 -5-2-11(1)15-10-19-16-8-1 3-9-18-6-3-12(13)7-14(15) 16/h1-10,19H; DFIYULDPYGDCHT-UHFFFAOYSA-N |
[nH]1cc(c2ccncc2)c3cc4ccncc4cc13; c1cncc c1c2c[nH]c3c2cc4ccncc4c3 |
3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline |
| 48665 | YQU | 1 | C23 H19 Cl N2 O2 | InChI=1S/C23H19ClN2O2/c1- 15-7-8-18(20(24)11-15)17- 12-19(23(27)28)22-21(13-1 7)25-14-26(22)10-9-16-5-3 -2-4-6-16/h2-8,11-14H,9-1 0H2,1H3,(H,27,28); PJTHFHWPRCRNHR-UHFFFAOYSA-N |
Cc1ccc(c2cc3ncn(CCc4ccccc4)c3c(c2)C(=O)O )c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn 3CCc4ccccc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3 ncn(CCc4ccccc4)c3c(c2)C(O)=O |
(5M)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxylic acid |
| 48666 | YQV CHEMBL5081163 |
1 | C42 H59 F N6 O6 S | InChI=1S/C42H59FN6O6S/c1- 4-39(50)48-24-35-23-34(48 )25-49(35)56(52,53)36-14- 12-33(13-15-36)47-27-41(2 8-47,55-3)26-46-20-16-30( 17-21-46)42(29-45-18-7-19 -45,31-8-5-9-32(43)22-31) 37-10-6-11-38(37)44-40(51 )54-2/h5,8-9,12-15,22,30, 34-35,37-38H,4,6-7,10-11, 16-21,23-29H2,1-3H3,(H,44 ,51)/t34-,35-,37-,38-,42- /m0/s1; STSQDMRLPJISBS-SZDLQPMWSA-N |
CCC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c3cc c(cc3)N4CC(C4)(CN5CCC(CC5)[C@@](CN6CCC6) (c7cccc(c7)F)[C@H]8CCC[C@@H]8NC(=O)OC)OC ; O=S(=O)(c1ccc(cc1)N1CC(CN2CCC(CC2)C(CN 2CCC2)(c2cccc(F)c2)C2CCCC2NC(=O)OC)(OC)C 1)N1CC2CC1CN2C(=O)CC; CCC(=O)N1C[CH]2C[C H]1CN2[S](=O)(=O)c3ccc(cc3)N4C[C](CN5CC[ CH](CC5)[C](CN6CCC6)([CH]7CCC[CH]7NC(=O) OC)c8cccc(F)c8)(C4)OC; CCC(=O)N1CC2CC1CN 2S(=O)(=O)c3ccc(cc3)N4CC(C4)(CN5CCC(CC5) C(CN6CCC6)(c7cccc(c7)F)C8CCCC8NC(=O)OC)O C; CCC(=O)N1C[C@@H]2C[C@H]1CN2[S](=O)(=O )c3ccc(cc3)N4C[C@](CN5CC[C@@H](CC5)[C@]( CN6CCC6)([C@H]7CCC[C@@H]7NC(=O)OC)c8cccc (F)c8)(C4)OC |
methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate |
| 48667 | YQW | 1 | C22 H23 N5 O5 | InChI=1S/C22H23N5O5/c1-11 (27-10-22(32-21(27)31)6-1 2(7-22)8-23)14-3-2-4-15-1 7(13-5-16(28)26-24-9-13)1 9(20(29)30)25-18(14)15/h2 -5,9,11-12,25H,6-8,10,23H 2,1H3,(H,26,28)(H,29,30)/ t11-,12-,22-/m0/s1; CGFMMSFCBYQRSU-IBILFNBTSA-N |
CC(c1cccc2c1[nH]c(c2C3=CC(=O)NN=C3)C(=O) O)N4CC5(CC(C5)CN)OC4=O; C[C@@H](c1cccc2c 1[nH]c(c2C3=CC(=O)NN=C3)C(=O)O)N4CC5(CC( C5)CN)OC4=O; C[CH](N1C[C]2(C[CH](CN)C2)O C1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN =C5; C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O )c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5 |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridazin-4-yl)-1~{H}-indole-2-carboxylic acid |
| 48668 | YQX ZINC000005113008 |
2 | C8 H12 O5 | InChI=1S/C8H12O5/c9-6(8(1 2)13)4-2-1-3-5-7(10)11/h1 -5H2,(H,10,11)(H,12,13); HAGOOZVJLSSXGZ-UHFFFAOYSA-N |
OC(=O)CCCCCC(=O)C(O)=O; C(CCC(=O)C(=O)O) CCC(=O)O |
2-oxidanylideneoctanedioic acid |
| 48669 | YQY CHEMBL2146888 ZINC000060325246 |
1 | C17 H15 F3 I N3 O2 | InChI=1S/C17H15F3IN3O2/c1 8-11-3-2-10(16(25)24-7-17 (26,6-22)8-24)15(14(11)20 )23-13-4-1-9(21)5-12(13)1 9/h1-5,23,26H,6-8,22H2; GLTAPZSWBNABCW-UHFFFAOYSA-N |
O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N3CC(O)( CN)C3; c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O )N3CC(C3)(CN)O; NCC1(O)CN(C1)C(=O)c2ccc( F)c(F)c2Nc3ccc(I)cc3F |
[3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]METHANONE |
| 48670 | YQZ | 1 | C21 H21 N5 O | InChI=1S/C21H21N5O/c1-2-6 -18-13-19(27)26-21(23-18) 24-20(25-26)22-14-15-9-11 -17(12-10-15)16-7-4-3-5-8 -16/h3-5,7-13H,2,6,14H2,1 H3,(H2,22,23,24,25); LHRSTBCKWMKJQO-UHFFFAOYSA-N |
CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)c4cccc c4)N1; O=C1C=C(Nc2nc(nn12)NCc1ccc(cc1)c1 ccccc1)CCC; CCCC1=CC(=O)n2nc(NCc3ccc(cc3 )c4ccccc4)nc2N1 |
(8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 48671 | YR0 CHEMBL5190816 |
1 | C31 H32 N6 O4 S | InChI=1S/C31H32N6O4S/c1-3 5(2)30(39)24-15-20-17-32- 31(34-29(20)37(24)22-5-3- 4-6-22)33-21-9-7-19(8-10- 21)23-18-42-28-25(38)16-2 6(41-27(23)28)36-11-13-40 -14-12-36/h7-10,15-18,22H ,3-6,11-14H2,1-2H3,(H,32, 33,34); XJKTXWSMMWPNTP-UHFFFAOYSA-N |
O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc 5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7; CN(C) C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cc4)c5 csc6c5OC(=CC6=O)N7CCOCC7; CN(C)C(=O)c1cc 2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CC OCC6)nc2n1C7CCCC7 |
7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
| 48672 | YR1 CHEMBL1236913 ZINC000008763911 |
1 | C24 H16 N2 O8 | InChI=1S/C24H16N2O8/c27-1 8-11-10-16(12-17(18)24(31 )32)25-20(13-6-8-15(9-7-1 3)26(33)34)19(22(29)23(25 )30)21(28)14-4-2-1-3-5-14 /h1-12,20,27,29H,(H,31,32 )/t20-/m0/s1; SHWIONPIUOUFNT-FQEVSTJZSA-N |
OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N+]([ O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4; [O-][N +](=O)c1ccc(cc1)C3C(=C(O)C(=O)N3c2ccc(O) c(C(=O)O)c2)C(=O)c4ccccc4; c1ccc(cc1)C(= O)C2=C(C(=O)N([C@H]2c3ccc(cc3)[N+](=O)[O -])c4ccc(c(c4)C(=O)O)O)O; c1ccc(cc1)C(=O )C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])c4 ccc(c(c4)C(=O)O)O)O; OC(=O)c1cc(ccc1O)N2 [C@@H](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2= O)C(=O)c4ccccc4 |
2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid |
| 48673 | YR2 CHEMBL5314471 |
2 | C25 H26 N8 O | InChI=1S/C25H26N8O/c26-22 -16-5-1-2-8-19(16)34-25(2 2)9-13-32(14-10-25)20-15- 28-21-23(29-20)30-31-24(2 1)33-12-4-6-17-18(33)7-3- 11-27-17/h1-3,5,7-8,11,15 ,22H,4,6,9-10,12-14,26H2, (H,29,30,31)/t22-/m1/s1; RGCGBFIARQENML-JOCHJYFZSA-N |
c1ccc2c(c1)[C@H](C3(O2)CCN(CC3)c4cnc5c(n 4)[nH]nc5N6CCCc7c6cccn7)N; N[C@@H]1c2ccc cc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncc cc67)n4; c1ccc2c(c1)C(C3(O2)CCN(CC3)c4cn c5c(n4)[nH]nc5N6CCCc7c6cccn7)N; N[CH]1c2 ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7 ncccc67)n4; NC1c2ccccc2OC21CCN(CC2)c1cnc 2c(n[NH]c2n1)N1CCCc2ncccc21 |
(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine |
| 48674 | YR3 CHEMBL272304 ZINC000028528432 |
1 | C28 H42 O5 | InChI=1S/C28H42O5/c1-8-28 (9-2,21-10-12-24(19(3)14- 21)32-17-23(30)16-29)22-1 1-13-25(20(4)15-22)33-18- 26(31)27(5,6)7/h10-15,23, 26,29-31H,8-9,16-18H2,1-7 H3/t23-,26-/m0/s1; AIKLCYAFOOBGEV-OZXSUGGESA-N |
CCC(CC)(c1ccc(c(c1)C)OCC(CO)O)c2ccc(c(c2 )C)OCC(C(C)(C)C)O; CCC(CC)(c1ccc(OC[CH]( O)CO)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C) c2; CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c 2ccc(OC[C@H](O)C(C)(C)C)c(C)c2; CCC(CC)( c1ccc(c(c1)C)OC[C@H](CO)O)c2ccc(c(c2)C)O C[C@@H](C(C)(C)C)O; O(c1ccc(cc1C)C(c2ccc (OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO |
(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol; (2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol |
| 48675 | YR4 CHEMBL1834893 ZINC000072126171 |
1 | C29 H44 O5 | InChI=1S/C29H44O5/c1-8-29 (9-2,23-11-13-26(21(4)17- 23)34-24(18-31)14-15-30)2 2-10-12-25(20(3)16-22)33- 19-27(32)28(5,6)7/h10-13, 16-17,24,27,30-32H,8-9,14 -15,18-19H2,1-7H3/t24-,27 +/m1/s1; DKNLNQKPISQAEP-SQHAQQRYSA-N |
CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2cc c(c(c2)C)OC(CCO)CO; CCC(CC)(c1ccc(c(c1)C )OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)O[C@H] (CCO)CO; CCC(CC)(c1ccc(OC[C@H](O)C(C)(C) C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2; CC C(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2c cc(O[CH](CO)CCO)c(C)c2; O(c1ccc(cc1C)C(c 2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)C CO |
(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol |
| 48676 | YR5 | 3 | C15 H16 F N2 O7 P | InChI=1S/C15H16FN2O7P/c1- 8-14(19)13(10(5-17-8)7-25 -26(22,23)24)6-18-12-3-9( 15(20)21)2-11(16)4-12/h2- 5,18-19H,6-7H2,1H3,(H,20, 21)(H2,22,23,24); RBMMNDMOXOAIQD-UHFFFAOYSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(cc(c2)F) C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CNc2cc( F)cc(c2)C(O)=O)c1O; Oc1c(CNc2cc(cc(F)c2) C(=O)O)c(cnc1C)COP(=O)(O)O |
3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid |
| 48677 | YR6 | 2 | C19 H14 F N5 O5 S | InChI=1S/C19H14FN5O5S/c1- 10-14(8-23-30-10)17(26)13 (7-21)18(27)25-19-22-9-15 (31(2,28)29)16(24-19)11-4 -3-5-12(20)6-11/h3-6,8-9, 26H,1-2H3,(H,22,24,25,27) /b17-13-; KHDIFRJVCJOWNQ-LGMDPLHJSA-N |
Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1nc(c2cccc(F )c2)c(cn1)S(C)(=O)=O; Cc1c(cno1)/C(=C(\C #N)/C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(= O)C)/O; Cc1oncc1C(O)=C(C#N)C(=O)Nc2ncc(c (n2)c3cccc(F)c3)[S](C)(=O)=O; Cc1c(cno1) C(=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S( =O)(=O)C)O; Cc1oncc1\C(O)=C(/C#N)C(=O)Nc 2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O |
(2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide |
| 48678 | YR7 CHEMBL5196154 |
2 | C23 H39 F N6 O2 | InChI=1S/C23H39FN6O2/c1-2 -3-12-25-23-26-16-20(21(2 9-23)27-17-5-7-19(31)8-6- 17)22(32)28-18-9-14-30(15 -10-18)13-4-11-24/h16-19, 31H,2-15H2,1H3,(H,28,32)( H2,25,26,27,29)/t17-,19-; KOWRWJFANSWOCN-UAPYVXQJSA-N |
CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[CH]3 CC[CH](O)CC3)n1; CCCCNc1ncc(C(=O)NC2CCN( CCCF)CC2)c(N[C@H]3CC[C@H](O)CC3)n1; CCCC Nc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NC3CCN(CC3 )CCCF; OC1CCC(CC1)Nc1nc(NCCCC)ncc1C(=O)N C1CCN(CCCF)CC1 |
2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide |
| 48679 | YR8 | 1 | C25 H29 F N2 O5 S | InChI=1S/C25H29FN2O5S/c1- 15(33-13-16-8-10-27-11-9- 16)19-4-3-5-20-22(24(25(2 9)30)28-23(19)20)17-6-7-1 8(21(26)12-17)14-34(2,31) 32/h3-7,12,15-16,27-28H,8 -11,13-14H2,1-2H3,(H,29,3 0)/t15-/m0/s1; SWCGWGMQDNKNCV-HNNXBMFYSA-N |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)( =O)C)C(=O)O)OCC4CCNCC4; C[CH](OCC1CCNCC1 )c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(= O)=O)c(F)c4; C[C@@H](c1cccc2c1[nH]c(c2c3 ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCC4CCNCC4 ; C[C@H](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)= O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(piperidin-4-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid |
| 48680 | YR9 | 4 | C17 H18 Br N3 O4 S | InChI=1S/C17H18BrN3O4S/c1 -12(22)19-10-9-13-5-7-16( 8-6-13)26(24,25)21-17(23) 20-15-4-2-3-14(18)11-15/h 2-8,11H,9-10H2,1H3,(H,19, 22)(H2,20,21,23); AXXRNELZCKOELA-UHFFFAOYSA-N |
CC(=O)NCCc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2c ccc(Br)c2; CC(=O)NCCc1ccc(cc1)S(=O)(=O)N C(=O)Nc2cccc(c2)Br |
N-[2-[4-[(3-bromophenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide |
| 48681 | YRA CHEMBL4117935 |
1 | C16 H17 Cl N2 O | InChI=1S/C16H17ClN2O/c17- 15-10-12(11-19-9-8-16(18) 20)6-7-14(15)13-4-2-1-3-5 -13/h1-7,10,19H,8-9,11H2, (H2,18,20); ZYJVPHMDRCBKBZ-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)N; NC(=O) CCNCc1ccc(c(Cl)c1)c2ccccc2 |
3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide |
| 48682 | YRB | 1 | C40 H71 N7 O9 | InChI=1S/C40H71N7O9/c1-14 -23(7)20-27-39(55)44(11)2 6(10)38(54)47-19-17-16-18 -28(47)34(50)43-30(32(48) 21(3)4)35(51)42-29(24(8)1 5-2)40(56)45(12)25(9)37(5 3)46(13)31(36(52)41-27)33 (49)22(5)6/h21-33,48-49H, 14-20H2,1-13H3,(H,41,52)( H,42,51)(H,43,50)/t23-,24 -,25-,26-,27-,28+,29+,30+ ,31-,32+,33+/m0/s1; XAVQUYSPPUHEAK-ASAMJPPOSA-N |
CC(C)C(O)C1C(=O)NC(CC(C)CC)C(=O)N(C)C(C) C(=O)N2CCCCC2C(=O)NC(C(O)C(C)C)C(=O)NC(C (C)CC)C(=O)N(C)C(C)C(=O)N1C; CC[CH](C)C[ CH]1NC(=O)[CH]([CH](O)C(C)C)N(C)C(=O)[CH ](C)N(C)C(=O)[CH](NC(=O)[CH](NC(=O)[CH]2 CCCCN2C(=O)[CH](C)N(C)C1=O)[CH](O)C(C)C) [CH](C)CC; CCC(C)CC1C(=O)N(C(C(=O)N2CCCC C2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O )N1)C(C(C)C)O)C)C)C)C(C)CC)C(C(C)C)O)C)C ; CC[C@H](C)C[C@@H]1NC(=O)[C@H]([C@H](O) C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](NC (=O)[C@H](NC(=O)[C@H]2CCCCN2C(=O)[C@H](C )N(C)C1=O)[C@H](O)C(C)C)[C@@H](C)CC; CC[ C@H](C)C[C@H]1C(=O)N([C@H](C(=O)N2CCCC[C @@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C @H](C(=O)N([C@H](C(=O)N1)[C@@H](C(C)C)O) C)C)C)[C@@H](C)CC)[C@@H](C(C)C)O)C)C |
(3R,6R,9S,12S,15S,18S,20R,24aR)-6-[(2S)-butan-2-yl]-3,12-bis[(1R)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2S)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21H)-heptone |
| 48683 | YRC | 1 | C26 H26 N4 O5 | InChI=1S/C26H26N4O5/c1-13 (30-12-26(35-25(30)34)8-1 4(9-26)10-27)17-3-2-4-19- 20(22(24(32)33)29-21(17)1 9)15-5-6-18-16(7-15)11-28 -23(18)31/h2-7,13-14,29H, 8-12,27H2,1H3,(H,28,31)(H ,32,33)/t13-,14-,26-/m0/s 1; KZULCUQDDHEBJP-SYMLIENRSA-N |
C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c 3[nH]c(C(O)=O)c4c5ccc6C(=O)NCc6c5; CC(c1 cccc2c1[nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O) N5CC6(CC(C6)CN)OC5=O; C[C@@H](c1cccc2c1[ nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O)N5CC6(CC (C6)CN)OC5=O; C[C@H](N1C[C@]2(C[C@@H](CN )C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6 C(=O)NCc6c5 |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)-1~{H}-indole-2-carboxylic acid |
| 48684 | YRD | 1 | C12 H16 N2 O2 S2 | InChI=1S/C12H16N2O2S2/c1- 3-4-5-6-9(15)13-10-11-8(7 -17-18-11)14(2)12(10)16/h 7H,3-6H2,1-2H3,(H,13,15); ZXLPBBAXZZCKNU-UHFFFAOYSA-N |
CCCCCC(=O)NC1=C2SSC=C2N(C)C1=O; CCCCCC(= O)NC1=C2C(=CSS2)N(C1=O)C |
~{N}-(4-methyl-5-oxidanylidene-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide |
| 48685 | YRE CHEMBL5173314 |
18 | C32 H47 N5 O6 | InChI=1S/C32H47N5O6/c38-2 9-12-6-14-37(29)28-22-23- 7-5-10-25(21-23)43-18-4-3 -11-26(30(39)33-24-8-1-2- 9-24)34-31(40)27(35-32(28 )41)13-15-36-16-19-42-20- 17-36/h5,7,10,21,24,26-28 H,1-4,6,8-9,11-20,22H2,(H ,33,39)(H,34,40)(H,35,41) /t26-,27-,28-/m0/s1; UGEFECOTMZPOER-KCHLEUMXSA-N |
O=C1CCCN1[CH]2Cc3cccc(OCCCC[CH](NC(=O)[C H](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3; c1 cc2cc(c1)OCCCCC(NC(=O)C(NC(=O)C(C2)N3CCC C3=O)CCN4CCOCC4)C(=O)NC5CCCC5; O=C1CCCN1 C1Cc2cccc(OCCCCC(NC(=O)C(CCN3CCOCC3)NC1= O)C(=O)NC1CCCC1)c2; O=C1CCCN1[C@H]2Cc3cc cc(OCCCC[C@H](NC(=O)[C@H](CCN4CCOCC4)NC2 =O)C(=O)NC5CCCC5)c3; c1cc2cc(c1)OCCCC[C@ H](NC(=O)[C@@H](NC(=O)[C@H](C2)N3CCCC3=O )CCN4CCOCC4)C(=O)NC5CCCC5 |
(7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide |
| 48686 | YRF | 1 | C25 H28 F N5 O6 S | InChI=1S/C25H28FN5O6S/c1- 13(31-12-16(37-25(31)34)1 1-30-9-15(27)10-30)17-4-3 -5-18-21(23(24(32)33)28-2 2(17)18)14-6-7-20(19(26)8 -14)29-38(2,35)36/h3-8,13 ,15-16,28-29H,9-12,27H2,1 -2H3,(H,32,33)/t13-,16?/m 0/s1; LRAMOIQYSFJRDT-KNVGNIICSA-N |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)( =O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N; C[C@@ H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)( =O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N; C[C@H ](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cccc4c3[n H]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)c5; C[CH](N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c 3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F) c5 |
7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48687 | YRG CHEMBL364748 DB08760 ZINC000013671687 |
1 | C15 H13 Cl O3 | InChI=1S/C15H13ClO3/c16-1 2-6-8-13(9-7-12)19-14(15( 17)18)10-11-4-2-1-3-5-11/ h1-9,14H,10H2,(H,17,18)/t 14-/m0/s1; CPBLTMSKPQDJPW-AWEZNQCLSA-N |
OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cl)cc2; OC(= O)[C@H](Cc1ccccc1)Oc2ccc(Cl)cc2; c1ccc(c c1)CC(C(=O)O)Oc2ccc(cc2)Cl; c1ccc(cc1)C[ C@@H](C(=O)O)Oc2ccc(cc2)Cl; Clc2ccc(OC(C (=O)O)Cc1ccccc1)cc2 |
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid |
| 48688 | YRH | 4 | C11 H14 N2 O2 S2 | InChI=1S/C11H14N2O2S2/c1- 2-3-4-5-8(14)13-9-10-7(6- 16-17-10)12-11(9)15/h6H,2 -5H2,1H3,(H,12,15)(H,13,1 4); YBDAGRFUBLIKGW-UHFFFAOYSA-N |
CCCCCC(=O)NC1=C2C(=CSS2)NC1=O; CCCCCC(=O )NC1=C2SSC=C2NC1=O |
~{N}-(5-oxidanylidene-4~{H}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide |
| 48689 | YRI | 4 | C30 H32 Br2 N4 O3 | InChI=1S/C30H32Br2N4O3/c1 -17-29(18(2)39-34-17)19-7 -14-26-25(15-19)33-30(36( 26)20-8-11-22(38-3)12-9-2 0)27-5-4-6-28(37)35(27)21 -10-13-23(31)24(32)16-21/ h7,10,13-16,20,22,27H,4-6 ,8-9,11-12H2,1-3H3/t20-,2 2+,27-/m0/s1; FMIALMAOMCXKFR-ZIHSNCGMSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)O C)[C@@H]5CCCC(=O)N5c6ccc(c(c6)Br)Br; CO[ C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C )onc4C)[C@@H]5CCCC(=O)N5c6ccc(Br)c(Br)c6 ; CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c( C)onc4C)[CH]5CCCC(=O)N5c6ccc(Br)c(Br)c6; Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccc(Br )c(Br)c3)n(C3CCC(OC)CC3)c2cc1; Cc1c(c(on 1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC( =O)N5c6ccc(c(c6)Br)Br |
(6S)-1-(3,4-dibromophenyl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one |
| 48690 | YRJ CHEMBL5573325 |
2 | C18 H22 N4 O10 P | InChI=1S/C18H21N4O10P/c23 -15-14(10-31-33(28,29)30) 32-17(16(15)24)21-7-1-2-1 1(9-21)8-19-18(25)20-12-3 -5-13(6-4-12)22(26)27/h1- 7,9,14-17,23-24H,8,10H2,( H3-,19,20,25,28,29,30)/p+ 1/t14-,15-,16-,17-/m1/s1; OCUAXUHZRNUDEK-QBPKDAKJSA-O |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H]( O2)COP(=O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+ ](=O)[O-]; c1cc(c[n+](c1)C2C(C(C(O2)COP( =O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+](=O)[O -]; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P] (O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+ ]([O-])=O)c2; [O-][N+](=O)c1ccc(cc1)NC(= O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1 O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O )[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])= O)c2 |
3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium |
| 48691 | YRK | 1 | C24 H26 N4 O6 | InChI=1S/C24H26N4O6/c1-12 (28-11-24(34-23(28)32)7-1 3(8-24)9-25)15-4-3-5-16-1 8(20(22(30)31)27-19(15)16 )14-6-17(33-2)21(29)26-10 -14/h3-6,10,12-13,27H,7-9 ,11,25H2,1-2H3,(H,26,29)( H,30,31)/t12-,13-,24-/m0/ s1; GPHDBHLNQMSHHX-ORPWPGRKSA-N |
C[C@@H](c1cccc2c1[nH]c(c2c3cc(c(nc3)O)OC )C(=O)O)N4CC5(CC(C5)CN)OC4=O; CC(c1cccc2 c1[nH]c(c2c3cc(c(nc3)O)OC)C(=O)O)N4CC5(C C(C5)CN)OC4=O; COc1cc(cnc1O)c2c([nH]c3c( cccc23)[C@H](C)N4C[C@]5(C[C@@H](CN)C5)OC 4=O)C(O)=O; COc1cc(cnc1O)c2c([nH]c3c(ccc c23)[CH](C)N4C[C]5(C[CH](CN)C5)OC4=O)C(O )=O |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-methoxy-6-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid |
| 48692 | YRL CHEMBL53566 DB16855 ZINC000000164581 |
14 | C8 H10 O2 | InChI=1S/C8H10O2/c9-6-5-7 -1-3-8(10)4-2-7/h1-4,9-10 H,5-6H2; YCCILVSKPBXVIP-UHFFFAOYSA-N |
Oc1ccc(cc1)CCO; OCCc1ccc(O)cc1; c1cc(ccc 1CCO)O |
4-(2-hydroxyethyl)phenol; p-tyrosol |
| 48693 | YRM CHEMBL4853212 |
2 | C17 H18 F3 N5 O2 | InChI=1S/C17H18F3N5O2/c1- 15(2)8-24(4-3-16(15)13(26 )22-14(27)23-16)12-6-10(1 7(18,19)20)5-11-7-21-9-25 (11)12/h5-7,9H,3-4,8H2,1- 2H3,(H2,22,23,26,27)/t16- /m1/s1; UBMTZODMRPHSBC-MRXNPFEDSA-N |
CC1(CN(CCC12C(=O)NC(=O)N2)c3cc(cc4n3cnc4 )C(F)(F)F)C; CC1(C)CN(CC[C@]12NC(=O)NC2= O)c3cc(cc4cncn34)C(F)(F)F; FC(F)(F)c1cc( n2cncc2c1)N1CCC2(NC(=O)NC2=O)C(C)(C)C1; CC1(CN(CC[C@@]12C(=O)NC(=O)N2)c3cc(cc4n3 cnc4)C(F)(F)F)C; CC1(C)CN(CC[C]12NC(=O)N C2=O)c3cc(cc4cncn34)C(F)(F)F |
(5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione |
| 48694 | YRO ZINC000095920974 |
2 | C11 H16 N2 O4 | InChI=1S/C11H16N2O4/c1-11 (2,3)5-4-6-7(9(15)16)12-1 0(17)13-8(6)14/h4-5H2,1-3 H3,(H,15,16)(H2,12,13,14, 17); HROWFJPIAGSCKL-UHFFFAOYSA-N |
O=C1NC(C(=O)O)=C(C(=O)N1)CCC(C)(C)C; CC( C)(C)CCC1=C(NC(=O)NC1=O)C(O)=O; CC(C)(C) CCC1=C(NC(=O)NC1=O)C(=O)O |
5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 48695 | YRP | 2 | C22 H20 Cl F2 N3 O | InChI=1S/C22H20ClF2N3O/c1 -11(22(29)27-13-4-2-12(23 )3-5-13)21-15-6-14(7-16(1 5)21)28-10-26-19-8-17(24) 18(25)9-20(19)28/h2-5,8-1 1,14-16,21H,6-7H2,1H3,(H, 27,29)/t11-,14-,15-,16+,2 1+/m1/s1; FVIXADGZFNVGRM-IDJJVQAESA-N |
CC(C1C2C1CC(C2)n3cnc4c3cc(c(c4)F)F)C(=O) Nc5ccc(cc5)Cl; C[C@H](C1[C@H]2[C@@H]1CC( C2)n3cnc4c3cc(c(c4)F)F)C(=O)Nc5ccc(cc5)C l; C[CH]([CH]1[CH]2C[CH](C[CH]12)n3cnc4c c(F)c(F)cc34)C(=O)Nc5ccc(Cl)cc5; C[C@H]( [C@H]1[C@@H]2C[C@H](C[C@H]12)n3cnc4cc(F) c(F)cc34)C(=O)Nc5ccc(Cl)cc5; Clc1ccc(cc1 )NC(=O)C(C)C1C2CC(CC21)n1cnc2cc(F)c(F)cc 21 |
(2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide |
| 48696 | YRQ | 4 | C3 H9 O4 P | InChI=1S/C3H9O4P/c1-3(2-4 )8(5,6)7/h3-4H,2H2,1H3,(H 2,5,6,7)/t3-/m0/s1; AAZGNRIYIVFCOY-VKHMYHEASA-N |
C[C@@H](CO)P(=O)(O)O; C[C@@H](CO)[P](O)( O)=O; C[CH](CO)[P](O)(O)=O; CC(CO)P(=O)( O)O |
[(2S)-1-hydroxypropan-2-yl]phosphonic acid |
| 48697 | YRR ZINC000006613563 |
0 | C5 H12 N O5 P | InChI=1S/C5H12NO5P/c7-5-1 -2-6-4(5)3-11-12(8,9)10/h 4-7H,1-3H2,(H2,8,9,10)/t4 -,5+/m1/s1; MEWWGEMXBXQSAB-UHNVWZDZSA-N |
C1CNC(C1O)COP(=O)(O)O; C1CN[C@@H]([C@H]1 O)COP(=O)(O)O; O=P(OCC1NCCC1O)(O)O; O[CH ]1CCN[CH]1CO[P](O)(O)=O; O[C@H]1CCN[C@@H ]1CO[P](O)(O)=O |
3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP |
| 48698 | YRT | 1 | C27 H29 F N4 O7 S | InChI=1S/C27H29FN4O7S/c1- 14(32-13-27(39-26(32)35)8 -15(9-27)10-29)18-3-2-4-1 9-22(24(25(33)34)30-23(18 )19)16-5-6-21(20(28)7-16) 31-40(36,37)17-11-38-12-1 7/h2-7,14-15,17,30-31H,8- 13,29H2,1H3,(H,33,34)/t14 -,15-,27-/m0/s1; KKGZRIXMGYCVFQ-LKLRLBKWSA-N |
C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c 3[nH]c(C(O)=O)c4c5ccc(N[S](=O)(=O)C6COC6 )c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3) F)NS(=O)(=O)C4COC4)C(=O)O)N5CC6(CC(C6)CN )OC5=O; C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC 1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](= O)(=O)C6COC6)c(F)c5; C[C@@H](c1cccc2c1[n H]c(c2c3ccc(c(c3)F)NS(=O)(=O)C4COC4)C(=O )O)N5CC6(CC(C6)CN)OC5=O |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(oxetan-3-ylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48699 | YRV | 0 | C11 H15 N O2 S | InChI=1S/C11H15NO2S/c1-8- 3-2-4-9(5-8)6-15-7-10(12) 11(13)14/h2-5,10H,6-7,12H 2,1H3,(H,13,14)/t10-/m0/s 1; ZQJYENZJJPWXJK-JTQLQIEISA-N |
Cc1cccc(CSC[C@H](N)C(O)=O)c1; O=C(O)C(N) CSCc1cccc(C)c1; Cc1cccc(c1)CSCC(C(=O)O)N ; Cc1cccc(c1)CSC[C@@H](C(=O)O)N; Cc1cccc (CSC[CH](N)C(O)=O)c1 |
S-[(3-methylphenyl)methyl]-L-cysteine |
| 48700 | YRW ZINC000030678199 |
0 | C6 H7 N3 O | InChI=1S/C6H7N3O/c7-5-3-9 -2-1-4(5)6(8)10/h1-3H,7H2 ,(H2,8,10); MRZUGOPPUMNHGA-UHFFFAOYSA-N |
c1cncc(c1C(=O)N)N; NC(=O)c1ccncc1N; O=C( N)c1ccncc1N |
3-aminopyridine-4-carboxamide |
| 48701 | YRX | 1 | C27 H31 F N4 O6 S | InChI=1S/C27H31FN4O6S/c1- 15(32-11-18(38-26(32)35)1 0-31-13-27(2,29)14-31)19- 5-4-6-20-22(24(25(33)34)3 0-23(19)20)16-7-8-17(21(2 8)9-16)12-39(3,36)37/h4-9 ,15,18,30H,10-14,29H2,1-3 H3,(H,33,34)/t15-,18-/m0/ s1; WWAISRYXVOSNGI-YJBOKZPZSA-N |
C[C@H](N1C[C@H](CN2CC(C)(N)C2)OC1=O)c3cc cc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O) c(F)c5; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c (c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5C C(C5)(C)N; CC(c1cccc2c1[nH]c(c2c3ccc(c(c 3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC( C5)(C)N; C[CH](N1C[CH](CN2CC(C)(N)C2)OC1 =O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C) (=O)=O)c(F)c5 |
7-[(1~{S})-1-[5-[(3-azanyl-3-methyl-azetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48702 | YRZ ZINC000095920931 |
6 | C13 H18 N6 | InChI=1S/C13H18N6/c1-2-9( 8-14-5-1)17-12-10-3-6-15- 13(10)19-11(18-12)4-7-16- 19/h4,7,9,14-15H,1-3,5-6, 8H2,(H,17,18)/t9-/m0/s1; BRLBLOAZCZCBIY-VIFPVBQESA-N |
C1CNC[CH](C1)Nc2nc3ccnn3c4NCCc24; C1CNC[ C@H](C1)Nc2nc3ccnn3c4NCCc24; n2c(c1c(NCC 1)n3nccc23)NC4CCCNC4; c1cnn2c1nc(c3c2NCC 3)NC4CCCNC4; c1cnn2c1nc(c3c2NCC3)N[C@H]4 CCCNC4 |
N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine |
| 48703 | YS1 CHEMBL2088336 ZINC000084730375 |
1 | C15 H18 N2 O7 P2 | InChI=1S/C15H18N2O7P2/c18 -25(19,20)15(26(21,22)23) 17-14-9-11(7-8-16-14)10-1 -3-12(4-2-10)24-13-5-6-13 /h1-4,7-9,13,15H,5-6H2,(H ,16,17)(H2,18,19,20)(H2,2 1,22,23); MYPRZOLXSMRMEV-UHFFFAOYSA-N |
O=P(O)(O)C(Nc1nccc(c1)c3ccc(OC2CC2)cc3)P (=O)(O)O; O[P](O)(=O)C(Nc1cc(ccn1)c2ccc( OC3CC3)cc2)[P](O)(O)=O; c1cc(ccc1c2ccnc( c2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3 |
[({4-[4-(cyclopropyloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid) |
| 48704 | YS2 CHEMBL1212956 ZINC000058538292 |
1 | C24 H38 O3 | InChI=1S/C24H38O3/c1-16(6 -5-13-25)20-10-11-21-19(7 -4-12-24(20,21)3)9-8-18-1 4-22(26)17(2)23(27)15-18/ h8-9,16,20-23,25-27H,2,4- 7,10-15H2,1,3H3/b19-9+/t1 6-,20-,21+,22-,23-,24-/m1 /s1; JPGZPBYJMAWTHF-HCMYXCKPSA-N |
C[C@H](CCCO)[C@H]1CC[C@H]2C(/CCC[C@]12C) =C/C=C3C[C@@H](O)C(=C)[C@H](O)C3; CC(CCC O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C ; C[C@H](CCCO)[C@H]1CC[C@@H]\2[C@@]1(CCC /C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; C [CH](CCCO)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3 C[CH](O)C(=C)[CH](O)C3; OC3C(=C)\C(O)C/C (=C\C=C1/CCCC2(C)C(C(C)CCCO)CCC12)C3 |
(1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| 48705 | YS3 CHEMBL1214510 ZINC000058583723 |
1 | C26 H42 O3 | InChI=1S/C26H42O3/c1-17(1 2-14-25(3,4)29)21-10-11-2 2-20(7-6-13-26(21,22)5)9- 8-19-15-23(27)18(2)24(28) 16-19/h8-9,17,21-24,27-29 H,2,6-7,10-16H2,1,3-5H3/b 20-9+/t17-,21-,22+,23-,24 -,26-/m1/s1; JLJBOAPFTSKXIR-PXIOBPQKSA-N |
C[CH](CCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C )=CC=C3C[CH](O)C(=C)[CH](O)C3; C[C@H](CC C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C \C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; C[C@H] (CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C) =C\C=C3C[C@@H](O)C(=C)[C@H](O)C3; CC(CCC (C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3 )O)O)C; OC3C(=C)\C(O)C\C(=C\C=C1/CCCC2(C )C(C(C)CCC(O)(C)C)CCC12)C3 |
(1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| 48706 | YS4 CHEMBL2048241 ZINC000084668835 |
5 | C15 H20 N2 O7 P2 | InChI=1S/C15H20N2O7P2/c1- 10(2)24-13-5-3-11(4-6-13) 12-7-8-16-14(9-12)17-15(2 5(18,19)20)26(21,22)23/h3 -10,15H,1-2H3,(H,16,17)(H 2,18,19,20)(H2,21,22,23); DTXBFSJBRGLOHO-UHFFFAOYSA-N |
CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P ](O)(O)=O)c2; CC(C)Oc1ccc(cc1)c2ccnc(c2) NC(P(=O)(O)O)P(=O)(O)O; O=P(O)(O)C(Nc1nc cc(c1)c2ccc(OC(C)C)cc2)P(=O)(O)O |
[({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid) |
| 48707 | YS5 CHEMBL2058274 ZINC000084725316 |
1 | C32 H54 O3 | InChI=1S/C32H54O3/c1-7-10 -12-26(21-32(35,8-2)9-3)2 2(4)27-16-17-28-25(13-11- 18-31(27,28)6)15-14-24-19 -29(33)23(5)30(34)20-24/h 14-15,22,26-30,33-35H,5,7 -13,16-21H2,1-4,6H3/b25-1 5+/t22-,26+,27-,28+,29-,3 0-,31-/m1/s1; OILLQCLQUXHGBN-PWPPSVFISA-N |
CCCCC(CC(CC)(CC)O)C(C)C1CCC2C1(CCCC2=CC= C3CC(C(=C)C(C3)O)O)C; CCCC[C@@H](CC(CC)( CC)O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC 2=CC=C3C[C@H](C(=C)[C@@H](C3)O)O)C; CCCC [C@@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@H ]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C @H](O)C3; OC3C(=C)\C(O)C/C(=C\C=C1/CCCC2 (C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3; CC CC[CH](CC(O)(CC)CC)[CH](C)[CH]1CC[CH]2C( CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 |
(1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| 48708 | YS6 ZINC000005594608 |
1 | C6 H7 N3 S | InChI=1S/C6H7N3S/c7-6(10) 9-5-1-3-8-4-2-5/h1-4H,(H3 ,7,8,9,10); HLOFIQOOOSRNFY-UHFFFAOYSA-N |
NC(=S)Nc1ccncc1; c1cnccc1NC(=S)N | 1-pyridin-4-ylthiourea |
| 48709 | YS7 | 2 | C27 H49 N6 O12 P | InChI=1S/C27H49N6O12P/c1- 12-19(34)15(13(7-33-12)10 -42-46(38,39)40)9-32-8-14 -4-5-16(28)25(43-14)44-22 -17(29)6-18(30)23(20(22)3 5)45-26-21(36)24(31-3)27( 2,37)11-41-26/h7,14,16-18 ,20-26,31-32,34-37H,4-6,8 -11,28-30H2,1-3H3,(H2,38, 39,40)/t14-,16+,17-,18+,2 0-,21+,22+,23-,24+,25+,26 +,27-/m0/s1; RIDGEVUBNCTQEZ-IXQBVWJDSA-N |
O=P(O)(O)OCc1cnc(C)c(O)c1CNCC1CCC(N)C(O1 )OC1C(O)C(OC2OCC(C)(O)C(NC)C2O)C(N)CC1N; CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C @H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@ H](CC[C@H]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O )=O)[C@@H]2O; Cc1c(c(c(cn1)COP(=O)(O)O)C NC[C@@H]2CC[C@H]([C@H](O2)O[C@@H]3[C@H]( C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H]([C@ H]([C@@](CO4)(C)O)NC)O)N)N)N)O; CN[CH]1[ CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH] (N)[CH](O[CH]3O[CH](CC[CH]3N)CNCc4c(O)c( C)ncc4CO[P](O)(O)=O)[CH]2O; Cc1c(c(c(cn1 )COP(=O)(O)O)CNCC2CCC(C(O2)OC3C(CC(C(C3O )OC4C(C(C(CO4)(C)O)NC)O)N)N)N)O |
(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside |
| 48710 | YS8 CHEMBL5408515 |
4 | C4 H11 O4 P | InChI=1S/C4H11O4P/c1-3(2) 4(5)9(6,7)8/h3-5H,1-2H3,( H2,6,7,8)/t4-/m1/s1; NCSVFERDDBHVCB-SCSAIBSYSA-N |
CC(C)[CH](O)[P](O)(O)=O; CC(C)C(O)P(=O)( O)O; CC(C)[C@H](O)P(=O)(O)O; CC(C)[C@H]( O)[P](O)(O)=O |
[(1R)-1-hydroxy-2-methylpropyl]phosphonic acid |
| 48711 | YS9 CHEMBL1214622 ZINC000058541548 |
1 | C31 H52 O3 | InChI=1S/C31H52O3/c1-7-8- 10-24(16-18-30(4,5)34)21( 2)26-14-15-27-25(11-9-17- 31(26,27)6)13-12-23-19-28 (32)22(3)29(33)20-23/h12- 13,21,24,26-29,32-34H,3,7 -11,14-20H2,1-2,4-6H3/b25 -13+/t21-,24+,26-,27+,28- ,29-,31-/m1/s1; RSXHMKSDJHHTDU-VWOHJUMJSA-N |
CCCCC(CCC(C)(C)O)C(C)C1CCC2C1(CCCC2=CC=C 3CC(C(=C)C(C3)O)O)C; OC3C(=C)\C(O)C/C(=C \C=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CC C12)C3; CCCC[CH](CCC(C)(C)O)[CH](C)[CH]1 CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[C H](O)C3; CCCC[C@@H](CCC(C)(C)O)[C@@H](C) [C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@ H](O)C(=C)[C@H](O)C3; CCCC[C@@H](CCC(C)( C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/ C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C |
(1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| 48712 | YSA CHEMBL1163085 DB03325 ZINC000016052371 |
12 | C19 H23 N7 O8 S | InChI=1S/C19H23N7O8S/c20- 11(5-9-1-3-10(27)4-2-9)18 (30)25-35(31,32)33-6-12-1 4(28)15(29)19(34-12)26-8- 24-13-16(21)22-7-23-17(13 )26/h1-4,7-8,11-12,14-15, 19,27-29H,5-6,20H2,(H,25, 30)(H2,21,22,23)/t11-,12+ ,14+,15+,19+/m0/s1; MJZAZMKENKZBAJ-QTOWJTHWSA-N |
c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H] 2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O) O)N)O; N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)( =O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N) ncnc34; N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](= O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3 cnc4c(N)ncnc34; c1cc(ccc1CC(C(=O)NS(=O)( =O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O; O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C( O)C3O)C(N)Cc4ccc(O)cc4 |
5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE; TYROSYLADENYLATE |
| 48713 | YSB | 1 | C27 H28 F N3 O6 S | InChI=1S/C27H28FN3O6S/c1- 15(31-13-18(37-26(31)34)8 -9-27(29)10-11-27)19-4-3- 5-20-22(24(25(32)33)30-23 (19)20)16-6-7-17(21(28)12 -16)14-38(2,35)36/h3-7,12 -13,15,30H,8-11,14,29H2,1 -2H3,(H,32,33)/t15-/m0/s1; NFKRMUKGVPOZHM-HNNXBMFYSA-N |
C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS (=O)(=O)C)C(=O)O)N4C=C(OC4=O)CCC5(CC5)N; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O) (=O)C)C(=O)O)N4C=C(OC4=O)CCC5(CC5)N; C[C H](N1C=C(CCC2(N)CC2)OC1=O)c3cccc4c3[nH]c (C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5; C[ C@H](N1C=C(CCC2(N)CC2)OC1=O)c3cccc4c3[nH ]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5 |
7-[(1~{S})-1-[5-[2-(1-azanylcyclopropyl)ethyl]-2-oxidanylidene-1,3-oxazol-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48714 | YSC CHEMBL4460886 |
2 | C18 H23 N5 O9 S | InChI=1S/C18H23N5O9S/c19- 11(7-9-1-3-10(24)4-2-9)16 (27)22-33(29,30)31-8-12-1 4(25)15(26)17(32-12)23-6- 5-13(20)21-18(23)28/h1-6, 11-12,14-15,17,24-26H,7-8 ,19H2,(H,22,27)(H2,20,21, 28)/t11-,12+,14+,15+,17+/ m0/s1; CKVJPUGSXWTYBR-LMWHNAIISA-N |
c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2) N3C=CC(=NC3=O)N)O)O)N)O; c1cc(ccc1C[C@@H ](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C @@H](O2)N3C=CC(=NC3=O)N)O)O)N)O; N[CH](C c1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH ]([CH](O)[CH]2O)N3C=CC(=NC3=O)N; N[C@@H] (Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O [C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N |
[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate |
| 48715 | YSD CHEMBL2058272 ZINC000084672155 |
1 | C28 H46 O3 | InChI=1S/C28H46O3/c1-6-28 (31,7-2)16-14-19(3)23-12- 13-24-22(9-8-15-27(23,24) 5)11-10-21-17-25(29)20(4) 26(30)18-21/h10-11,19,23- 26,29-31H,4,6-9,12-18H2,1 -3,5H3/b22-11+/t19-,23-,2 4+,25-,26-,27-/m1/s1; CCJKDZZJQKPBID-IHLVXOQFSA-N |
CCC(CC)(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(= C)C(C3)O)O)C)O; CCC(CC)(CC[C@@H](C)[C@H] 1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C( =C)[C@@H](C3)O)O)C)O; OC3C(=C)\C(O)C/C(= C\C=C1/CCCC2(C)C(C(C)CCC(O)(CC)CC)CCC12) C3; CCC(O)(CC)CC[CH](C)[CH]1CC[CH]2C(CCC [C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3; CCC (O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C @]12C)=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3 |
(1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| 48716 | YSE CHEMBL1214508 ZINC000058563680 |
1 | C26 H42 O3 | InChI=1S/C26H42O3/c1-5-20 (12-14-27)17(2)22-10-11-2 3-21(7-6-13-26(22,23)4)9- 8-19-15-24(28)18(3)25(29) 16-19/h8-9,17,20,22-25,27 -29H,3,5-7,10-16H2,1-2,4H 3/b21-9+/t17-,20+,22-,23+ ,24-,25-,26-/m1/s1; MJSNOTROAGEHAK-HSPXBGPKSA-N |
CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12 C)=CC=C3C[CH](O)C(=C)[CH](O)C3; CCC(CCO) C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O )C; CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2 /C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@ H](O)C/3; CC[C@@H](CCO)[C@@H](C)[C@H]1CC [C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C) [C@@H](C3)O)O)C |
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
| 48717 | YSG CHEMBL4872194 |
1 | C23 H19 Cl N4 O4 | InChI=1S/C23H19ClN4O4/c1- 2-6-32-18-8-14(7-16(24)10 -18)19-9-15(20-12-26-23(3 1)27-21(20)29)13-28(22(19 )30)17-4-3-5-25-11-17/h3- 5,7-13H,2,6H2,1H3,(H2,26, 27,29,31); GJCBTWHGKCNYAB-UHFFFAOYSA-N |
O=C1NC=C(C2=CN(c3cnccc3)C(=O)C(=C2)c2cc( OCCC)cc(Cl)c2)C(=O)N1; CCCOc1cc(Cl)cc(c1 )C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O ; CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3ccc nc3)C4=CNC(=O)NC4=O |
5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione |
| 48718 | YSH CHEMBL169526 DB03841 ZINC000000007343 |
2 | C16 H17 N3 O3 | InChI=1S/C16H17N3O3/c1-16 (2,3)10-22-14-5-4-13(6-11 (14)7-17)19-9-12(8-18-19) 15(20)21/h4-6,8-9H,10H2,1 -3H3,(H,20,21); AETHRPHBGJAIBT-UHFFFAOYSA-N |
CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O; CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O; N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O |
1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID; Y-700 |
| 48719 | YSI CHEMBL5395308 |
2 | C20 H24 N8 | InChI=1S/C20H24N8/c1-14-9 -22-20(25-17-11-23-27(2)1 3-17)26-19(14)16-10-24-28 (12-16)18(7-8-21)15-5-3-4 -6-15/h9-13,15,18H,3-7H2, 1-2H3,(H,22,25,26)/t18-/m 1/s1; FEQOESZUGZISHK-GOSISDBHSA-N |
Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[C@H](CC#N) C4CCCC4)cn1; Cn1cc(Nc2ncc(C)c(n2)c3cnn(c 3)[CH](CC#N)C4CCCC4)cn1; Cc1cnc(nc1c2cnn (c2)[C@H](CC#N)C3CCCC3)Nc4cnn(c4)C; Cc1c nc(nc1c2cnn(c2)C(CC#N)C3CCCC3)Nc4cnn(c4) C; Cn1cc(cn1)Nc1ncc(C)c(n1)c1cn(nc1)C(CC #N)C1CCCC1 |
(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile |
| 48720 | YSJ CHEMBL4867191 |
1 | C27 H17 Cl2 F N4 O4 | InChI=1S/C27H17Cl2FN4O4/c 28-21-6-2-1-4-15(21)14-38 -23-10-16(9-22(29)24(23)3 0)19-8-17(20-12-32-27(37) 33-25(20)35)13-34(26(19)3 6)18-5-3-7-31-11-18/h1-13 H,14H2,(H2,32,33,35,37); FBYZCSUBKCAJAK-UHFFFAOYSA-N |
Fc1c(Cl)cc(cc1OCc2ccccc2Cl)C3=CC(=CN(C3= O)c4cccnc4)C5=CNC(=O)NC5=O; c1ccc(c(c1)C Oc2cc(cc(c2F)Cl)C3=CC(=CN(C3=O)c4cccnc4) C5=CNC(=O)NC5=O)Cl; Clc1ccccc1COc1cc(cc( Cl)c1F)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O )NC1=O |
5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione |
| 48721 | YSK | 1 | C22 H20 F N3 O5 S | InChI=1S/C22H20FN3O5S/c1- 11(21-24-12(2)31-26-21)15 -5-4-6-16-18(20(22(27)28) 25-19(15)16)13-7-8-14(17( 23)9-13)10-32(3,29)30/h4- 9,11,25H,10H2,1-3H3,(H,27 ,28)/t11-/m0/s1; KIPYOJMZYNOVAG-NSHDSACASA-N |
Cc1nc(no1)C(C)c2cccc3c2[nH]c(c3c4ccc(c(c 4)F)CS(=O)(=O)C)C(=O)O; C[CH](c1noc(C)n1 )c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(= O)=O)c(F)c4; C[C@H](c1noc(C)n1)c2cccc3c2 [nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c 4; Cc1nc(no1)[C@@H](C)c2cccc3c2[nH]c(c3c 4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O |
3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid |
| 48722 | YSL CHEMBL3629552 ZINC000263620625 |
1 | C30 H50 O3 | InChI=1S/C30H50O3/c1-5-6- 7-8-10-24(16-18-31)21(2)2 6-14-15-27-25(11-9-17-30( 26,27)4)13-12-23-19-28(32 )22(3)29(33)20-23/h12-13, 21,24,26-29,31-33H,3,5-11 ,14-20H2,1-2,4H3/b25-13+/ t21-,24+,26-,27+,28-,29-, 30-/m1/s1; JUQILRKVRIIJNO-FJOOTJEJSA-N |
CCCCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H] \2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H] (C3)O)O)C; CCCCCC[C@@H](CCO)[C@@H](C)[C@ H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H] (O)C(=C)[C@H](O)C3; CCCCCCC(CCO)C(C)C1CC C2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C; CCCC CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12 C)=CC=C3C[CH](O)C(=C)[CH](O)C3 |
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
| 48723 | YSM | 1 | C27 H18 Cl F N4 O4 | InChI=1S/C27H18ClFN4O4/c2 8-19-8-17(9-22(11-19)37-1 5-16-3-1-4-20(29)7-16)23- 10-18(24-13-31-27(36)32-2 5(24)34)14-33(26(23)35)21 -5-2-6-30-12-21/h1-14H,15 H2,(H2,31,32,34,36); DGQRJEVFDWWDCX-UHFFFAOYSA-N |
c1cc(cc(c1)F)COc2cc(cc(c2)Cl)C3=CC(=CN(C 3=O)c4cccnc4)C5=CNC(=O)NC5=O; Fc1cccc(CO c2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5 =CNC(=O)NC5=O)c1; Fc1cccc(c1)COc1cc(cc(C l)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)N C1=O |
5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione |
| 48724 | YSO CHEMBL2391619 ZINC000082046794 |
1 | C8 H6 N4 | InChI=1S/C8H6N4/c9-4-5-2- 1-3-6-7(5)8(10)12-11-6/h1 -3H,(H3,10,11,12); KVXRKRURRSOVSJ-UHFFFAOYSA-N |
c1cc(c2c(c1)[nH]nc2N)C#N; Nc1n[nH]c2cccc (C#N)c12; N#Cc1cccc2c1c(nn2)N |
3-AMINO-1H-INDAZOLE-4-CARBONITRILE |
| 48725 | YSP | 2 | C28 H21 Cl N4 O4 | InChI=1S/C28H21ClN4O4/c1- 17-5-2-3-6-18(17)16-37-23 -10-19(9-21(29)12-23)24-1 1-20(25-14-31-28(36)32-26 (25)34)15-33(27(24)35)22- 7-4-8-30-13-22/h2-15H,16H 2,1H3,(H2,31,32,34,36); CXKRCAINPQDWER-UHFFFAOYSA-N |
Cc1ccccc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O) c4cccnc4)C5=CNC(=O)NC5=O; Cc1ccccc1COc1c c(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CN C(=O)NC1=O; Cc1ccccc1COc2cc(cc(c2)Cl)C3= CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O |
5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione |
| 48726 | YSQ CHEMBL4595106 |
0 | C29 H25 N7 O2 | InChI=1S/C29H23N7O2/c1-35 -16-14-20(22-8-3-5-12-26( 22)35)18-30-33-28(37)24-1 0-7-11-25(32-24)29(38)34- 31-19-21-15-17-36(2)27-13 -6-4-9-23(21)27/h3-19H,1- 2H3/p+2; CVURQMOLKNHXLB-UHFFFAOYSA-P |
O=C(N/N=C/c1cc[n+](C)c2ccccc21)c1cccc(n1 )C(=O)N/N=C/c1cc[n+](C)c2ccccc21; C[n+]1 c2c(c(cc1)/C=N/NC(=O)c3nc(ccc3)C(=O)N/N= C/c4c5c([n+](cc4)C)cccc5)cccc2; C[n+]1cc c(c2c1cccc2)C=NNC(=O)c3cccc(n3)C(=O)NN=C c4cc[n+](c5c4cccc5)C; C[n+]1ccc(\C=N\NC( =O)c2cccc(n2)C(=O)N/N=C/c3cc[n+](C)c4ccc cc34)c5ccccc15; C[n+]1ccc(C=NNC(=O)c2ccc c(n2)C(=O)NN=Cc3cc[n+](C)c4ccccc34)c5ccc cc15 |
4,4'-{pyridine-2,6-diylbis[carbonyl-(1E)-hydrazin-2-yl-1-ylidene-(E)-methanylylidene]}bis(1-methylquinolin-1-ium) |
| 48727 | YSR | 1 | C26 H28 N6 O6 S | InChI=1S/C26H28N6O6S/c1-1 4(32-13-18(38-26(32)35)12 -31-10-17(28)11-31)19-4-3 -5-20-22(24(25(33)34)29-2 3(19)20)15-6-7-21(16(8-15 )9-27)30-39(2,36)37/h3-8, 14,17-18,29-30H,10-13,28H 2,1-2H3,(H,33,34)/t14-,18 ?/m0/s1; BOVDUXOTLWXHQC-PIVQAISJSA-N |
C[CH](N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c3 [nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5) C#N; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N) NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N ; C[C@H](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cc cc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O) c(c5)C#N; C[C@@H](c1cccc2c1[nH]c(c2c3ccc (c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC(OC4=O) CN5CC(C5)N |
7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48728 | YSS ZINC000027639433 |
1 | C21 H34 O5 | InChI=1S/C21H34O5/c1-3-4- 9-13-21(2,26)14-12-17-16( 18(22)15-19(17)23)10-7-5- 6-8-11-20(24)25/h5,7,12,1 4,16-18,22,26H,3-4,6,8-11 ,13,15H2,1-2H3,(H,24,25)/ b7-5-,14-12+/t16-,17-,18+ ,21-/m1/s1; CTXLUMAOXBULOZ-BKVRKCTKSA-N |
CCCCC[C@](C)(/C=C/[C@@H]1[C@H]([C@H](CC1 =O)O)C/C=C\CCCC(=O)O)O; OC1CC(=O)C(/C=C/ C(C)(O)CCCCC)C1C\C=C/CCCC(=O)O; CCCCC[C] (C)(O)C=C[CH]1[CH](CC=CCCCC(O)=O)[CH](O) CC1=O; CCCCCC(C)(C=CC1C(C(CC1=O)O)CC=CCC CC(=O)O)O; CCCCC[C@@](C)(O)/C=C/[C@@H]1[ C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O |
15R-methyl-prostaglandin D2; (5Z,13E,15R,16E)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13,16-trien-1-oic acid |
| 48729 | YSU CHEMBL4558119 |
2 | C18 H22 N4 O10 S | InChI=1S/C18H22N4O10S/c19 -11(7-9-1-3-10(23)4-2-9)1 6(27)21-33(29,30)31-8-12- 14(25)15(26)17(32-12)22-6 -5-13(24)20-18(22)28/h1-6 ,11-12,14-15,17,23,25-26H ,7-8,19H2,(H,21,27)(H,20, 24,28)/t11-,12+,14+,15+,1 7+/m0/s1; WEMPOZWVESAOCV-LMWHNAIISA-N |
c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H] 2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O )O)N)O; N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](= O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3 C=CC(=O)NC3=O; N[CH](Cc1ccc(O)cc1)C(=O)N [S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3 C=CC(=O)NC3=O; c1cc(ccc1CC(C(=O)NS(=O)(= O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)N)O |
[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate |
| 48730 | YSV CHEMBL1214620 ZINC000004394163 |
2 | C27 H44 O3 | InChI=1S/C27H44O3/c1-18(8 -6-14-26(3,4)30)22-12-13- 23-21(9-7-15-27(22,23)5)1 1-10-20-16-24(28)19(2)25( 29)17-20/h10-11,18,22-25, 28-30H,2,6-9,12-17H2,1,3- 5H3/b21-11+/t18-,22-,23+, 24-,25-,27-/m1/s1; UHMPCVGLSKFXHR-JUTHDLPNSA-N |
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C( =C)C(C3)O)O)C; C[C@H](CCCC(C)(C)O)[C@H]1 CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O) C(=C)[C@H](O)C/3; C[C@H](CCCC(C)(C)O)[C@ H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H]( C(=C)[C@@H](C3)O)O)C; C[CH](CCCC(C)(C)O) [CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C( =C)[CH](O)C3; OC(C)(C)CCCC(C)C1CCC2C1(CC CC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C |
(1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2- methylenecyclohexane-1,3-diol; 2-methylidene-19-nor-1alpha,25-dihydroxyvitamin D3 |
| 48731 | YSW ZINC000085773348 |
1 | C29 H58 N O8 P | InChI=1S/C29H58NO8P/c1-3- 5-7-9-11-13-15-17-19-21-2 8(31)35-25-27(26-37-39(33 ,34)36-24-23-30)38-29(32) 22-20-18-16-14-12-10-8-6- 4-2/h27H,3-26,30H2,1-2H3, (H,33,34)/t27-/m0/s1; ZLGYVWRJIZPQMM-MHZLTWQESA-N |
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O )CCCCCCCCCCC; CCCCCCCCCCCC(=O)OC[C@@H](C O[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC; NCCOP (O)(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCC CCCCCCC; CCCCCCCCCCCC(=O)OC[C@@H](COP(=O )(O)OCCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC (=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCC CCCCC |
(2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate |
| 48732 | YSX | 1 | C25 H27 F N4 O6 S | InChI=1S/C25H27FN4O6S/c1- 14(30-20(31)12-29(25(30)3 4)10-4-9-27)17-5-3-6-18-2 1(23(24(32)33)28-22(17)18 )15-7-8-16(19(26)11-15)13 -37(2,35)36/h3,5-8,11,14, 28H,4,9-10,12-13,27H2,1-2 H3,(H,32,33)/t14-/m0/s1; XOMHMYMNGWYVNR-AWEZNQCLSA-N |
C[C@H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH] c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C [C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS( =O)(=O)C)C(=O)O)N4C(=O)CN(C4=O)CCCN; C[C H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH]c(C( O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1 cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C) C(=O)O)N4C(=O)CN(C4=O)CCCN |
7-[(1~{S})-1-[3-(3-azanylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48733 | YSY CHEMBL3099695 DB11837 ZINC000072318114 |
12 | C13 H10 F N3 | InChI=1S/C13H10FN3/c14-12 -5-9(6-15)1-3-11(12)13-4- 2-10-7-16-8-17(10)13/h1,3 ,5,7-8,13H,2,4H2/t13-/m1/ s1; USUZGMWDZDXMDG-CYBMUJFWSA-N |
Fc1cc(ccc1[C@H]2CCc3cncn23)C#N; c1cc(c(c c1C#N)F)[C@H]2CCc3n2cnc3; Fc1cc(ccc1[CH] 2CCc3cncn23)C#N; c1cc(c(cc1C#N)F)C2CCc3n 2cnc3; N#Cc1ccc(C2CCc3cncn32)c(F)c1 |
4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile; Osilodrostat |
| 48734 | YT0 CHEMBL5396135 |
2 | C19 H26 N8 S | InChI=1S/C19H26N8S/c1-14- 11-21-18(22-16-10-15(2)24 -28-16)23-17(14)26-12-19( 13-26,4-5-20)27-8-6-25(3) 7-9-27/h10-11H,4,6-9,12-1 3H2,1-3H3,(H,21,22,23); VGBYAYCYPVFDTM-UHFFFAOYSA-N |
Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN( C)CC2)sn1; Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3 )(CC#N)N4CCN(CC4)C)C; CN1CCN(CC1)C2(CC#N )CN(C2)c3nc(Nc4snc(C)c4)ncc3C |
[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile |
| 48735 | YT1 CHEMBL73854 ZINC000022931094 |
4 | C24 H38 N2 O | InChI=1S/C24H38N2O/c1-27- 24-14-6-12-22-20(8-5-13-2 3(22)24)9-7-15-25-16-18-2 6(19-17-25)21-10-3-2-4-11 -21/h6,12,14,20-21H,2-5,7 -11,13,15-19H2,1H3/t20-/m 1/s1; PHRCDWVPTULQMT-HXUWFJFHSA-N |
COc1cccc2c1CCC[C@@H]2CCCN3CCN(CC3)C4CCCC C4; COc1cccc2[C@@H](CCCN3CCN(CC3)C4CCCCC 4)CCCc12; COc1cccc2[CH](CCCN3CCN(CC3)C4C CCCC4)CCCc12; COc1cccc2c1CCCC2CCCN3CCN(C C3)C4CCCCC4; COc1cccc2c1CCCC2CCCN1CCN(CC 1)C1CCCCC1 |
PB28; 1-cyclohexyl-4-{3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl}piperazine |
| 48736 | YT2 CHEMBL5839787 |
2 | C28 H32 N8 O | InChI=1S/C28H32N8O/c1-17( 37)22-26(35-14-10-28(11-1 5-35)16-18-6-2-3-7-19(18) 24(28)29)32-25-23(31-22)2 7(34-33-25)36-13-5-8-20-2 1(36)9-4-12-30-20/h2-4,6- 7,9,12,17,24,37H,5,8,10-1 1,13-16,29H2,1H3,(H,32,33 ,34)/t17-,24+/m0/s1; JSFQOTHYMBHCNB-BXKMTCNYSA-N |
C[C@@H](c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cc cn4)N5CCC6(CC5)Cc7ccccc7[C@H]6N)O; C[C@H ](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CC C6(CC5)Cc7ccccc7[C@H]6N; CC(c1c(nc2c(n1) c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7cc ccc7C6N)O; C[CH](O)c1nc2c([nH]nc2N3CCCc4 ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[CH]6N; N C1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C (C)O)N1CCCc2ncccc21 |
(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol |
| 48737 | YT3 | 0 | Y | InChI=1S/Y/q+3; GRTBAGCGDOYUBE-UHFFFAOYSA-N |
[Y+3] | YTTRIUM (III) ION |
| 48738 | YT4 ZINC000021299148 |
1 | C12 H15 N O4 S | InChI=1S/C12H15NO4S/c1-16 -11(14)10(8-18)13-12(15)1 7-7-9-5-3-2-4-6-9/h2-6,10 ,18H,7-8H2,1H3,(H,13,15)/ t10-/m0/s1; FEADQZMKQOMOMD-JTQLQIEISA-N |
COC(=O)[C@H](CS)NC(=O)OCc1ccccc1; COC(=O )C(CS)NC(=O)OCc1ccccc1; COC(=O)[CH](CS)N C(=O)OCc1ccccc1 |
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate |
| 48739 | YT5 CHEMBL181839 ZINC000100194119 |
2 | C25 H31 N3 O5 | InChI=1S/C25H31N3O5/c1-5- 6-8-13-19(29)26-18(17-11- 9-7-10-12-17)14-20(30)27- 22(15(2)3)23(31)21-16(4)2 4(32)28-25(21)33/h5-13,15 -16,18,21-22H,14H2,1-4H3, (H,26,29)(H,27,30)(H,28,3 2,33)/b6-5+,13-8+/t16-,18 -,21+,22-/m0/s1; WMLLJSBRSSYYPT-PQUJRENYSA-N |
CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O )[CH]1[CH](C)C(=O)NC1=O)c2ccccc2; C/C=C/ C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(= O)[C@H]1[C@H](C)C(=O)NC1=O)c2ccccc2; CC= CC=CC(=O)NC(CC(=O)NC(C(C)C)C(=O)C1C(C(=O )NC1=O)C)c2ccccc2; C/C=C/C=C/C(=O)N[C@@H ](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H]( C(=O)NC1=O)C)c2ccccc2 |
Moiramide B; (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi danylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide |
| 48740 | YT7 CHEMBL4297605 DB13080 |
4 | C22 H23 F N2 O2 | InChI=1S/C22H23FN2O2/c23- 19-7-5-17(6-8-19)21(26)15 -24-11-9-16(10-12-24)13-2 5-14-18-3-1-2-4-20(18)22( 25)27/h1-8,16H,9-15H2; RNRYULFRLCBRQS-UHFFFAOYSA-N |
c1ccc2c(c1)CN(C2=O)CC3CCN(CC3)CC(=O)c4cc c(cc4)F; O=C(CN1CCC(CC1)CN1Cc2ccccc2C1=O )c1ccc(F)cc1; Fc1ccc(cc1)C(=O)CN2CCC(CC2 )CN3Cc4ccccc4C3=O |
Roluperidone; 2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one; MIN-101 |
| 48741 | YT8 CHEMBL5434489 |
2 | C15 H19 N5 O S | InChI=1S/C15H19N5OS/c1-9- 6-16-14(17-12-5-10(2)19-2 2-12)18-13(9)20-7-15(21,8 -20)11-3-4-11/h5-6,11,21H ,3-4,7-8H2,1-2H3,(H,16,17 ,18); AYYRUOOCJNTWHJ-UHFFFAOYSA-N |
Cc1cc(Nc2ncc(C)c(n2)N2CC(O)(C2)C2CC2)sn1 ; Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(C4CC4)O )C; Cc1cc(Nc2ncc(C)c(n2)N3CC(O)(C3)C4CC4 )sn1 |
3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol |
| 48742 | YT9 | 1 | C7 H15 B N O6 | InChI=1S/C7H15BNO6/c9-7(3 -10)4-14-8(15-5-7)12-1-6( 11)2-13-8/h6,10-11H,1-5,9 H2/q-1/t6-,7-,8-/m0/s1; NORKYMYNBIQBFM-FXQIFTODSA-N |
[B-]12(OCC(CO1)O)OCC(CO2)(CO)N; OCC1(N)C O[B-]2(OCC(O)CO2)OC1; N[C]1(CO)CO[B-]2(O C[CH](O)CO2)OC1 |
3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6$l^{4}-boraspiro[5.5]undecan-9-ol |
| 48743 | YTA | 3 | C40 H34 N10 O8 S | InChI=1S/C40H34N10O8S/c1- 57-28-10-21-16(7-26(28)51 )6-22(45-21)39(55)50-13-1 7(12-48-15-44-36(41)32-37 (48)43-14-42-32)29-20-9-2 3(46-30(20)27(52)11-25(29 )50)38(54)49-5-4-18-19-8- 24(40(56)59-3)47-31(19)35 (58-2)34(53)33(18)49/h6-1 1,14-15,17,45-47,51-53H,4 -5,12-13,41H2,1-3H3/t17-/ m1/s1; FJMCEQLVMJYVHU-QGZVFWFLSA-N |
COc1cc2c(cc1O)cc([nH]2)C(=O)N3C[C@H](c4c 3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c7cc ([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc91)N ; N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O) c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O )OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10; COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH](Cn4cn c(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C(=O) N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(=O)S C; COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@@H](C n4cnc(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C (=O)N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C( =O)SC; COc1cc2c(cc1O)cc([nH]2)C(=O)N3CC( c4c3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c 7cc([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc9 1)N |
yatakemycin-adenine nucleobase adduct |
| 48744 | YTB | 1 | C5 H11 N O4 | InChI=1S/C5H11NO4/c6-1-2( 7)4(9)5(10)3(1)8/h1-5,7-1 0H,6H2/t1-,2-,3-,4+,5-/m1 /s1; LZCRRHQKPAEPKL-PTSYSAGVSA-N |
C1(C(C(C(C1O)O)O)O)N; C1([C@H]([C@@H]([C @@H]([C@@H]1O)O)O)O)N; N[CH]1[CH](O)[CH] (O)[CH](O)[CH]1O; N[C@@H]1[C@@H](O)[C@H] (O)[C@H](O)[C@@H]1O; OC1C(N)C(O)C(O)C1O |
(1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol |
| 48745 | YTC CHEMBL2021357 |
2 | C22 H24 O7 | InChI=1S/C22H24O7/c1-24-1 9-9-14(10-20(25-2)21(19)2 6-3)7-16-15(11-27-22(16)2 3)6-13-4-5-17-18(8-13)29- 12-28-17/h4-5,8-10,15-16H ,6-7,11-12H2,1-3H3/t15-,1 6+/m1/s1; GMLDZDDTZKXJLU-CVEARBPZSA-N |
COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c 3)OCO4; COc1cc(C[CH]2[CH](COC2=O)Cc3ccc4 OCOc4c3)cc(OC)c1OC; COc1cc(C[C@H]2[C@@H] (COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC; COc1c c(cc(c1OC)OC)C[C@H]2[C@@H](COC2=O)Cc3ccc 4c(c3)OCO4 |
(3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| 48746 | YTD CHEMBL5273358 |
4 | C21 H26 N2 O2 | InChI=1S/C21H26N2O2/c1-21 (2,20(25)16-7-5-4-6-8-16) 22-14-15-9-11-18-17(13-15 )10-12-19(24)23(18)3/h4-9 ,11,13,20,22,25H,10,12,14 H2,1-3H3/t20-/m0/s1; QITHCLWWRWXBDJ-FQEVSTJZSA-N |
CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc 3)ccc12; CC(C)(C(c1ccccc1)O)NCc2ccc3c(c2 )CCC(=O)N3C; CC(C)([C@H](c1ccccc1)O)NCc2 ccc3c(c2)CCC(=O)N3C; CN1C(=O)CCc2cc(CNC( C)(C)[CH](O)c3ccccc3)ccc12; CC(C)(NCc1cc c2c(CCC(=O)N2C)c1)C(O)c1ccccc1 |
6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one |
| 48747 | YTF | 0 | C9 H18 N2 O3 | InChI=1S/C9H18N2O3/c1-2-1 4-9(13)6-4-7(10)3-5-8(11) 12/h7H,2-6,10H2,1H3,(H2,1 1,12)/t7-/m0/s1; ZEVHIIRETBYBHR-ZETCQYMHSA-N |
CCOC(=O)CC[C@H](CCC(=O)N)N; CCOC(=O)CC[C @@H](N)CCC(N)=O; CCOC(=O)CCC(CCC(=O)N)N; CCOC(=O)CC[CH](N)CCC(N)=O |
ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate |
| 48748 | YTG | 1 | C26 H24 Cl N3 O3 | InChI=1S/C26H24ClN3O3/c1- 30(20-9-7-19(27)8-10-20)2 6(33)24(13-17-5-3-2-4-6-1 7)29-25(32)14-18-16-28-23 -12-11-21(31)15-22(18)23/ h2-12,15-16,24,28,31H,13- 14H2,1H3,(H,29,32)/t24-/m 0/s1; NPICZGLGMXHEPY-DEOSSOPVSA-N |
CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3 ccc(O)cc23)c4ccc(Cl)cc4; CN(C(=O)[CH](Cc 1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc (Cl)cc4; CN(c1ccc(cc1)Cl)C(=O)[C@H](Cc2c cccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O; CN(c1c cc(cc1)Cl)C(=O)C(Cc2ccccc2)NC(=O)Cc3c[nH ]c4c3cc(cc4)O; Clc1ccc(cc1)N(C)C(=O)C(Cc 1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21 |
N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide |
| 48749 | YTH CHEMBL1742182 ZINC000001574931 |
0 | C4 H10 N O6 P | InChI=1S/C4H10NO6P/c1-2(3 (5)4(6)7)11-12(8,9)10/h2- 3H,5H2,1H3,(H,6,7)(H2,8,9 ,10)/t2-,3-/m0/s1; USRGIUJOYOXOQJ-HRFVKAFMSA-N |
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O; C[C@@H ]([C@@H](C(=O)O)N)OP(=O)(O)O; O=P(OC(C)C (N)C(=O)O)(O)O; C[C@H](O[P](O)(O)=O)[C@H ](N)C(O)=O; CC(C(C(=O)O)N)OP(=O)(O)O |
O-phosphono-L-allothreonine |
| 48750 | YTI | 0 | C9 H13 N2 O7 P | InChI=1S/C9H13N2O7P/c1-5- 3-11(9(13)10-8(5)12)7-2-6 (4-17-7)18-19(14,15)16/h3 ,6-7H,2,4H2,1H3,(H,10,12, 13)(H2,14,15,16)/t6-,7-/m 1/s1; KKIOPTSGYFLUCQ-RNFRBKRXSA-N |
CC1=CN([CH]2C[CH](CO2)O[P](O)(O)=O)C(=O) NC1=O; CC1=CN(C(=O)NC1=O)C2CC(CO2)OP(=O) (O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@H](CO2 )OP(=O)(O)O; CC1=CN([C@H]2C[C@H](CO2)O[P ](O)(O)=O)C(=O)NC1=O; O=P(O)(O)OC1COC(C1 )N1C=C(C)C(=O)NC1=O |
(3R,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-3-yl dihydrogen phosphate |
| 48751 | YTJ CHEMBL5561950 |
1 | C26 H20 Cl N3 O3 | InChI=1S/C26H20ClN3O3/c1- 32-9-10-33-23-12-19(11-21 (27)14-23)25-13-20(24-7-3 -2-5-18(24)15-28)17-30(26 (25)31)22-6-4-8-29-16-22/ h2-8,11-14,16-17H,9-10H2, 1H3; QRCHFFNDYYKHQM-UHFFFAOYSA-N |
COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccn c3)c4ccccc4C#N; N#Cc1ccccc1C1=CN(c2cnccc 2)C(=O)C(=C1)c1cc(OCCOC)cc(Cl)c1; COCCOc 1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4c cccc4C#N |
2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile |
| 48752 | YTL | 0 | C11 H13 N O5 | InChI=1S/C11H13NO5/c12-6- 10(14)17-9(11(15)16)5-7-1 -3-8(13)4-2-7/h1-4,9,13H, 5-6,12H2,(H,15,16)/t9-/m0 /s1; MXLPCJHNYUDPMI-VIFPVBQESA-N |
NCC(=O)O[CH](Cc1ccc(O)cc1)C(O)=O; c1cc(c cc1CC(C(=O)O)OC(=O)CN)O; c1cc(ccc1C[C@@H ](C(=O)O)OC(=O)CN)O; NCC(=O)O[C@@H](Cc1c cc(O)cc1)C(O)=O |
(2~{S})-2-(2-azanylethanoyloxy)-3-(4-hydroxyphenyl)propanoic acid |
| 48753 | YTM CHEMBL5555909 |
1 | C28 H21 Cl N4 O4 | InChI=1S/C28H21ClN4O4/c29 -21-11-19(12-23(14-21)37- 10-8-18-5-2-1-3-6-18)24-1 3-20(25-16-31-28(36)32-26 (25)34)17-33(27(24)35)22- 7-4-9-30-15-22/h1-7,9,11- 17H,8,10H2,(H2,31,32,34,3 6); JVSFPWJWCIUVJO-UHFFFAOYSA-N |
c1ccc(cc1)CCOc2cc(cc(c2)Cl)C3=CC(=CN(C3= O)c4cccnc4)C5=CNC(=O)NC5=O; O=C1NC=C(C2= CN(c3cnccc3)C(=O)C(=C2)c2cc(OCCc3ccccc3) cc(Cl)c2)C(=O)N1; Clc1cc(OCCc2ccccc2)cc( c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5 =O |
5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione |
| 48754 | YTN CHEMBL471067 ZINC000001575142 |
2 | C22 H24 O7 | InChI=1S/C22H24O7/c1-24-1 9-9-14(10-20(25-2)21(19)2 6-3)7-16-15(11-27-22(16)2 3)6-13-4-5-17-18(8-13)29- 12-28-17/h4-5,8-10,15-16H ,6-7,11-12H2,1-3H3/t15-,1 6+/m0/s1; GMLDZDDTZKXJLU-JKSUJKDBSA-N |
COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c 3)OCO4; COc1cc(cc(c1OC)OC)C[C@@H]2[C@H]( COC2=O)Cc3ccc4c(c3)OCO4; COc1cc(C[CH]2[C H](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC; COc 1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc4OCOc4c3) cc(OC)c1OC |
(3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| 48755 | YTO | 1 | C22 H21 F N4 O5 S | InChI=1S/C22H21FN4O5S/c1- 12(32-10-15-9-24-27-26-15 )16-4-3-5-17-19(21(22(28) 29)25-20(16)17)13-6-7-14( 18(23)8-13)11-33(2,30)31/ h3-9,12,25H,10-11H2,1-2H3 ,(H,28,29)(H,24,26,27)/t1 2-/m1/s1; GMSPDCZAPVZKON-GFCCVEGCSA-N |
C[CH](OCc1[nH]nnc1)c2cccc3c2[nH]c(C(O)=O )c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@@H](O Cc1[nH]nnc1)c2cccc3c2[nH]c(C(O)=O)c3c4cc c(C[S](C)(=O)=O)c(F)c4; CC(c1cccc2c1[nH] c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCc4 cnn[nH]4; C[C@H](c1cccc2c1[nH]c(c2c3ccc( c(c3)F)CS(=O)(=O)C)C(=O)O)OCc4cnn[nH]4 |
3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{R})-1-(1~{H}-1,2,3-triazol-5-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid |
| 48756 | YTP CHEMBL375739 ZINC000000164888 |
5 | C9 H10 O2 | InChI=1S/C9H10O2/c1-6-5-8 (7(2)10)3-4-9(6)11/h3-5,1 1H,1-2H3; LXBHHIZIQVZGFN-UHFFFAOYSA-N |
CC(=O)c1ccc(O)c(C)c1; Cc1cc(ccc1O)C(=O)C ; O=C(c1ccc(O)c(c1)C)C |
1-(4-hydroxy-3-methylphenyl)ethanone |
| 48757 | YTR CHEMBL453233 ZINC000040846176 |
4 | C13 H15 N O3 | InChI=1S/C13H15NO3/c1-8-7 -11(15)14(2)12-9(8)5-6-10 (16-3)13(12)17-4/h5-7H,1- 4H3; DHJBSOKLGMWDBA-UHFFFAOYSA-N |
CC1=CC(=O)N(c2c1ccc(c2OC)OC)C; COc1ccc2C (=CC(=O)N(C)c2c1OC)C; O=C2C=C(c1c(c(OC)c (OC)cc1)N2C)C |
7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one |
| 48758 | YTS | 1 | C26 H23 Cl N6 O5 | InChI=1S/C26H23ClN6O5/c27 -18-8-16(9-20(11-18)38-7- 6-32-5-4-29-23(34)15-32)2 1-10-17(22-13-30-26(37)31 -24(22)35)14-33(25(21)36) 19-2-1-3-28-12-19/h1-3,8- 14H,4-7,15H2,(H,29,34)(H2 ,30,31,35,37); ROLIIXCVQCAWPI-UHFFFAOYSA-N |
Clc1cc(OCCN2CCNC(=O)C2)cc(c1)C3=CC(=CN(C 3=O)c4cccnc4)C5=CNC(=O)NC5=O; O=C1NC=C(C (=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(O CCN2CC(=O)NCC2)cc(Cl)c1; c1cc(cnc1)N2C=C (C=C(C2=O)c3cc(cc(c3)Cl)OCCN4CCNC(=O)C4) C5=CNC(=O)NC5=O |
5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione |
| 48759 | YTT CHEMBL189558 DB08761 |
7 | C18 H18 N2 O4 | InChI=1S/C18H18N2O4/c21-1 3-5-1-11(2-6-13)9-15-17(2 3)20-16(18(24)19-15)10-12 -3-7-14(22)8-4-12/h1-8,15 -16,21-22H,9-10H2,(H,19,2 4)(H,20,23)/t15-,16-/m0/s 1; NGPCLOGFGKJCBP-HOTGVXAUSA-N |
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3) NC2=O)cc1; c1cc(ccc1C[C@H]2C(=O)N[C@H](C (=O)N2)Cc3ccc(cc3)O)O; c1cc(ccc1CC2C(=O) NC(C(=O)N2)Cc3ccc(cc3)O)O; Oc1ccc(C[CH]2 NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1; O=C1N C(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3 |
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione; cyclo(tyrosyl-tyrosyl); Cyclo(tyr-tyr) |
| 48760 | YTU | 1 | C19 H14 F3 N5 O | InChI=1S/C19H14F3N5O/c20- 19(21,22)15-10-16(28)27-1 8(24-15)25-17(26-27)23-11 -12-6-8-14(9-7-12)13-4-2- 1-3-5-13/h1-10H,11H2,(H2, 23,24,25,26); HGOVKCIZMLIJSM-UHFFFAOYSA-N |
FC(F)(F)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1) c1ccccc1; FC(F)(F)C1=CC(=O)n2nc(NCc3ccc( cc3)c4ccccc4)nc2N1; c1ccc(cc1)c2ccc(cc2) CNc3nc4n(n3)C(=O)C=C(N4)C(F)(F)F |
(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 48761 | YTV | 1 | C25 H23 Cl N4 O5 | InChI=1S/C25H23ClN4O5/c1- 25(2,34)5-7-35-19-9-15(8- 17(26)11-19)20-10-16(21-1 3-28-24(33)29-22(21)31)14 -30(23(20)32)18-4-3-6-27- 12-18/h3-4,6,8-14,34H,5,7 H2,1-2H3,(H2,28,29,31,33); JKRQOBZCXCNDAL-UHFFFAOYSA-N |
CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O) c3cccnc3)C4=CNC(=O)NC4=O; CC(C)(CCOc1cc( cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC( =O)NC4=O)O; CC(C)(O)CCOc1cc(cc(Cl)c1)C1= CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O |
5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione |
| 48762 | YTW | 3 | C7 H13 N O7 S | InChI=1S/C7H13NO7S/c9-1-2 -4(10)6(12)5(11)3-7(2)15- 16(13,14)8-3/h2-12H,1H2/t 2-,3-,4+,5+,6+,7+/m1/s1; LDXSPHJOJCEWFB-MREPKMFUSA-N |
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]2[C@H ]1OS(=O)(=O)N2)O)O)O)O; OC[CH]1[CH](O)[C H](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12; OC [C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[ S](=O)(=O)O[C@@H]12; C(C1C(C(C(C2C1OS(=O )(=O)N2)O)O)O)O |
(3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol |
| 48763 | YTX CHEMBL1562 ZINC000000388262 |
2 | C9 H10 O4 | InChI=1S/C9H10O4/c1-13-8- 4-6(5-9(11)12)2-3-7(8)10/ h2-4,10H,5H2,1H3,(H,11,12 ); QRMZSPFSDQBLIX-UHFFFAOYSA-N |
COc1cc(ccc1O)CC(=O)O; COc1cc(CC(O)=O)ccc 1O |
2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid |
| 48764 | YTY | 2 | C36 H55 N2 O12 P S | InChI=1S/C36H55N2O12PS/c1 -6-26(7-2)21-38(52(43,44) 30-16-12-28(13-17-30)25(5 )39)22-33(40)32(37-36(41) 50-34-23-46-35-31(34)18-1 9-45-35)20-27-10-14-29(15 -11-27)47-24-51(42,48-8-3 )49-9-4/h10-17,25-26,31-3 5,39-40H,6-9,18-24H2,1-5H 3,(H,37,41)/t25-,31-,32-, 33+,34-,35+/m0/s1; KMUMRQJEBJVXAH-ORTQDSPQSA-N |
CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[ CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O) (=O)c4ccc(cc4)[CH](C)O)cc1)OCC; CCC(CC)C N(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O) OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O ; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H] 2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC )[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OCC; CC(O)c1ccc(cc1)S(=O)(=O)N(CC(CC)CC)CC(O )C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1C OC2OCCC12; CCC(CC)CN(C[C@H]([C@H](Cc1ccc (cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@ H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H] (C)O |
diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
| 48765 | YTZ CHEMBL437 DB06147 ZINC000000121458 |
8 | C9 H9 N3 O2 S2 | InChI=1S/C9H9N3O2S2/c10-7 -1-3-8(4-2-7)16(13,14)12- 9-11-5-6-15-9/h1-6H,10H2, (H,11,12); JNMRHUJNCSQMMB-UHFFFAOYSA-N |
c1cc(ccc1N)S(=O)(=O)Nc2nccs2; O=S(=O)(Nc 1nccs1)c2ccc(N)cc2; Nc1ccc(cc1)[S](=O)(= O)Nc2sccn2 |
4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide; Sulfathiazole |
| 48766 | YU0 | 1 | C20 H23 F N2 O3 S | InChI=1S/C20H23FN2O3S/c1- 11(2)14-5-4-6-15-17(19(20 (24)25)23-18(14)15)12-7-8 -13(16(21)9-12)10-27(3,22 )26/h4-9,11,23,26H,10,22H 2,1-3H3,(H,24,25); MQEDGVPPDOWGOB-UHFFFAOYSA-N |
CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(C) (N)O)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O) c2c3ccc(C[S](C)(N)O)c(F)c3; CC(C)c1cccc2 c1[nH]c(c2c3ccc(c(c3)F)C[S@@](C)(N)O)C(= O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc( C[S@@](C)(N)O)c(F)c3 |
3-[4-[(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 48767 | YU2 | 1 | C19 H16 Br N3 O4 | InChI=1S/C19H16BrN3O4/c1- 23-16(19(26)27)9-15(22-23 )12-4-2-3-11(7-12)10-21-1 8(25)14-8-13(20)5-6-17(14 )24/h2-9,24H,10H2,1H3,(H, 21,25)(H,26,27); JYLMGLYHQIVVHF-UHFFFAOYSA-N |
Cn1c(cc(n1)c2cccc(c2)CNC(=O)c3cc(ccc3O)B r)C(=O)O; Cn1nc(cc1C(O)=O)c2cccc(CNC(=O) c3cc(Br)ccc3O)c2; Cn1nc(cc1C(=O)O)c1cc(C NC(=O)c2cc(Br)ccc2O)ccc1 |
(3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic acid |
| 48768 | YU3 | 1 | C24 H21 F N2 O5 S | InChI=1S/C24H21FN2O5S/c1- 13(17-7-4-10-26-23(17)28) 16-5-3-6-18-20(22(24(29)3 0)27-21(16)18)14-8-9-15(1 9(25)11-14)12-33(2,31)32/ h3-11,13,27H,12H2,1-2H3,( H,26,28)(H,29,30)/t13-/m0 /s1; KPFIGINTOHZVNI-ZDUSSCGKSA-N |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)( =O)C)C(=O)O)C4=CC=CNC4=O; C[C@H](C1=CC=C NC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S] (C)(=O)=O)c(F)c4; C[CH](C1=CC=CNC1=O)c2c ccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O )c(F)c4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc( c(c3)F)CS(=O)(=O)C)C(=O)O)C4=CC=CNC4=O |
3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(2-oxidanylidene-1~{H}-pyridin-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid |
| 48769 | YU4 CHEMBL4863054 |
1 | C23 H16 Cl F3 N4 O4 | InChI=1S/C23H16ClF3N4O4/c 24-15-6-13(7-17(9-15)35-5 -3-23(25,26)27)18-8-14(19 -11-29-22(34)30-20(19)32) 12-31(21(18)33)16-2-1-4-2 8-10-16/h1-2,4,6-12H,3,5H 2,(H2,29,30,32,34); BHQBUUBHCKLKLD-UHFFFAOYSA-N |
FC(F)(F)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O) c3cccnc3)C4=CNC(=O)NC4=O; FC(F)(F)CCOc1c c(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CN C(=O)NC1=O; c1cc(cnc1)N2C=C(C=C(C2=O)c3c c(cc(c3)Cl)OCCC(F)(F)F)C4=CNC(=O)NC4=O |
5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione |
| 48770 | YU6 | 2 | C27 H27 Cl N4 O2 | InChI=1S/C27H27ClN4O2/c1- 18-7-8-21(23(28)13-18)20- 14-22(27(33)34)26-24(15-2 0)29-25(30-26)17-32-11-9- 31(10-12-32)16-19-5-3-2-4 -6-19/h2-8,13-15H,9-12,16 -17H2,1H3,(H,29,30)(H,33, 34); GFNSGOYZMZLPLR-UHFFFAOYSA-N |
Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4C CN(CC4)Cc5ccccc5)C(=O)O; Cc1ccc(c(Cl)c1) c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1 ccccc1; Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC 4)Cc5ccccc5)[nH]c3c(c2)C(O)=O |
(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid |
| 48771 | YU7 ZINC000036661491 |
1 | C18 H15 Cl N2 O2 | InChI=1S/C18H15ClN2O2/c19 -17-9-5-4-8-14(17)10-21-1 1-15(13-6-2-1-3-7-13)16(1 2-21)18(22)20-23/h1-9,11- 12,23H,10H2,(H,20,22); SFMZKKRSVVMNSR-UHFFFAOYSA-N |
ONC(=O)c1cn(Cc2ccccc2Cl)cc1c3ccccc3; Clc 1ccccc1Cn2cc(c(c2)C(=O)NO)c3ccccc3; c1cc c(cc1)c2cn(cc2C(=O)NO)Cc3ccccc3Cl |
1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide |
| 48772 | YU8 | 1 | C26 H28 F N3 O6 S | InChI=1S/C26H28FN3O6S/c1- 14(30-13-26(36-25(30)33)9 -15(10-26)11-28)18-4-3-5- 19-21(23(24(31)32)29-22(1 8)19)16-6-7-17(20(27)8-16 )12-37(2,34)35/h3-8,14-15 ,29H,9-13,28H2,1-2H3,(H,3 1,32)/t14-,15-,26+/m0/s1; MBYRZQDWQTWLAQ-FLDNJWGVSA-N |
C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS (=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C [C@H](N1C[C@@]2(C[C@@H](CN)C2)OC1=O)c3cc cc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O) c(F)c5; C[CH](N1C[C]2(C[CH](CN)C2)OC1=O) c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O )=O)c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(c( c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)O C4=O |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48773 | YUA | 6 | C32 H44 N2 O8 S | InChI=1S/C32H44N2O8S/c1-3 -21(4-2)18-34(43(38,39)24 -11-12-25-23(17-24)10-13- 28(25)35)19-29(36)27(16-2 2-8-6-5-7-9-22)33-32(37)4 2-30-20-41-31-26(30)14-15 -40-31/h5-9,11-12,17,21,2 6-31,35-36H,3-4,10,13-16, 18-20H2,1-2H3,(H,33,37)/t 26-,27-,28-,29+,30-,31+/m 0/s1; FQRWTUJZERRDEY-NZHSYQGNSA-N |
CCC(CC)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O [C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4c cc5c(c4)CC[C@@H]5O; CCC(CC)CN(CC(C(Cc1cc ccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4cc c5c(c4)CCC5O; CCC(CC)CN(C[C@@H](O)[C@H]( Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H] 23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4; CCC (CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH ]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH] (O)CCc5c4; OC1CCc2cc(ccc21)S(=O)(=O)N(CC (CC)CC)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCC C12 |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| 48774 | YUB ZINC000101796221 |
1 | C19 H16 Cl F N6 O | InChI=1S/C19H16ClFN6O/c20 -14-6-2-1-5-12(14)10-23-1 8-25-19-24-13(9-17(28)27( 19)26-18)11-22-16-8-4-3-7 -15(16)21/h1-9,22H,10-11H 2,(H2,23,24,25,26); WBXJTDUOPQEFCN-UHFFFAOYSA-N |
c1ccc(c(c1)CNc2nc3n(n2)C(=O)C=C(N3)CNc4c cccc4F)Cl; Fc1ccccc1NCC2=CC(=O)n3nc(NCc4 ccccc4Cl)nc3N2; Fc1ccccc1NCC1=CC(=O)n2nc (nc2N1)NCc1ccccc1Cl |
(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| 48775 | YUC | 1 | C26 H27 N5 O6 S | InChI=1S/C26H27N5O6S/c1-1 4(31-13-26(37-25(31)34)9- 15(10-26)11-27)18-4-3-5-1 9-21(23(24(32)33)29-22(18 )19)16-6-7-20(17(8-16)12- 28)30-38(2,35)36/h3-8,14- 15,29-30H,9-11,13,27H2,1- 2H3,(H,32,33)/t14-,15-,26 -/m0/s1; MGTBOPZXDJTSFZ-USBFQFRLSA-N |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O )(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[CH ](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH ]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N ; C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3 cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)= O)c(c5)C#N; C[C@@H](c1cccc2c1[nH]c(c2c3c cc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC5(CC( C5)CN)OC4=O |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48776 | YUD | 6 | C31 H42 N2 O8 S | InChI=1S/C31H42N2O8S/c1-3 -20(2)17-33(42(37,38)23-1 0-11-24-22(16-23)9-12-27( 24)34)18-28(35)26(15-21-7 -5-4-6-8-21)32-31(36)41-2 9-19-40-30-25(29)13-14-39 -30/h4-8,10-11,16,20,25-3 0,34-35H,3,9,12-15,17-19H 2,1-2H3,(H,32,36)/t20-,25 -,26-,27-,28+,29-,30+/m0/ s1; HRBACQIPGZSMKH-YYVMTJSFSA-N |
OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)CC)CC(O) C(Cc1ccccc1)NC(=O)OC1COC2OCCC12; CC[C@H] (C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[ C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4cc c5[C@@H](O)CCc5c4; CCC(C)CN(CC(C(Cc1cccc c1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5 c(c4)CCC5O; CC[CH](C)CN(C[CH](O)[CH](Cc1 ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S]( =O)(=O)c4ccc5[CH](O)CCc5c4; CC[C@H](C)CN (C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[ C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)C C[C@@H]5O |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
| 48777 | YUF | 1 | C21 H15 Cl N2 O2 | InChI=1S/C21H15ClN2O2/c1- 13-7-8-16(18(22)9-13)14-1 0-17(21(25)26)20-19(11-14 )23-12-24(20)15-5-3-2-4-6 -15/h2-12H,1H3,(H,25,26); PATJCTSZIAWBSO-UHFFFAOYSA-N |
Cc1ccc(c(Cl)c1)c2cc3ncn(c4ccccc4)c3c(c2) C(O)=O; Cc1ccc(c2cc3ncn(c3c(c2)C(=O)O)c2 ccccc2)c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c( c2)ncn3c4ccccc4)C(=O)O |
(5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid |
| 48778 | YUG ZINC000098209653 |
2 | C12 H6 Br4 O2 | InChI=1S/C12H6Br4O2/c13-6 -1-3-9(8(15)5-6)18-10-4-2 -7(14)12(17)11(10)16/h1-5 ,17H; JKSJZAPNQVINPS-UHFFFAOYSA-N |
c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br; Brc2 ccc(Oc1ccc(Br)cc1Br)c(Br)c2O; Oc1c(Br)cc c(Oc2ccc(Br)cc2Br)c1Br |
2,6-dibromo-3-(2,4-dibromophenoxy)phenol |
| 48779 | YUH | 1 | C23 H24 N4 O5 | InChI=1S/C23H24N4O5/c1-12 (27-11-23(32-22(27)31)7-1 3(8-23)9-24)15-3-2-4-16-1 8(14-5-6-17(28)25-10-14)2 0(21(29)30)26-19(15)16/h2 -6,10,12-13,26H,7-9,11,24 H2,1H3,(H,25,28)(H,29,30) /t12-,13-,23-/m0/s1; LLBMGKUHSOANJG-XCMOZONUSA-N |
C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c 3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5; C[C@@H]( c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)C(=O)O)N 4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@@]2(C[ C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c 4C5=CNC(=O)C=C5; CC(c1cccc2c1[nH]c(c2C3= CNC(=O)C=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid |
| 48780 | YUI CHEMBL4105150 |
2 | C26 H25 Cl N4 O3 | InChI=1S/C26H25ClN4O3/c1- 17-15-31(26(33)29-25(17)3 2)20-9-11-30(12-10-20)16- 19-14-24(22-7-2-3-8-23(22 )28-19)34-21-6-4-5-18(27) 13-21/h2-8,13-15,20H,9-12 ,16H2,1H3,(H,29,32,33); DAZGAHYHWTYXTL-UHFFFAOYSA-N |
CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(c4cccc c4n3)Oc5cccc(c5)Cl; CC1=CN(C2CCN(CC2)Cc3 cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O |
1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione |
| 48781 | YUJ | 6 | C30 H40 N2 O8 S | InChI=1S/C30H40N2O8S/c1-1 9(2)16-32(41(36,37)22-9-1 0-23-21(15-22)8-11-26(23) 33)17-27(34)25(14-20-6-4- 3-5-7-20)31-30(35)40-28-1 8-39-29-24(28)12-13-38-29 /h3-7,9-10,15,19,24-29,33 -34H,8,11-14,16-18H2,1-2H 3,(H,31,35)/t24-,25-,26-, 27+,28-,29+/m0/s1; ZUJYSJKUYHLPON-KTVIODHASA-N |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O) O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4 ccc5[C@@H](O)CCc5c4; CC(C)CN(C[CH](O)[CH ](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23 )[S](=O)(=O)c4ccc5[CH](O)CCc5c4; OC1CCc2 cc(ccc21)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc cc1)NC(=O)OC1COC2OCCC12; CC(C)CN(C[C@H]( [C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C @H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@@H]5 O; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C 2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| 48782 | YUK | 1 | C31 H29 N5 O2 | InChI=1S/C31H29N5O2/c32-3 1(38)26-14-9-21(17-27(26) 35-22-10-12-23(37)13-11-2 2)30-25-7-4-8-29(24(25)15 -16-33-30)36-18-28(34-19- 36)20-5-2-1-3-6-20/h1-9,1 4-19,22-23,35,37H,10-13H2 ,(H2,32,38)/t22-,23-; NQRACEXQFXRLDY-YHBQERECSA-N |
c1ccc(cc1)c2cn(cn2)c3cccc4c3ccnc4c5ccc(c (c5)NC6CCC(CC6)O)C(=O)N; NC(=O)c1ccc(cc1 N[CH]2CC[CH](O)CC2)c3nccc4c(cccc34)n5cnc (c5)c6ccccc6; O=C(N)c2ccc(cc2NC1CCC(O)CC 1)c4nccc3c(cccc34)n5cc(nc5)c6ccccc6; NC( =O)c1ccc(cc1N[C@@H]2CC[C@@H](O)CC2)c3ncc c4c(cccc34)n5cnc(c5)c6ccccc6 |
2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide |
| 48783 | YUM | 2 | C34 H45 N3 O9 S2 | InChI=1S/C34H45N3O9S2/c1- 21(2)16-37(48(41,42)28-11 -7-25(8-12-28)22(3)38)17- 31(39)30(36-34(40)46-32-1 9-45-33-29(32)13-14-43-33 )15-24-5-9-27(10-6-24)44- 18-26-20-47-23(4)35-26/h5 -12,20-22,29-33,38-39H,13 -19H2,1-4H3,(H,36,40)/t22 -,29-,30-,31+,32-,33+/m0/ s1; FMJNTAVHNLSSOR-XSXYQVDFSA-N |
Cc1nc(cs1)COc2ccc(cc2)C[C@@H]([C@@H](CN( CC(C)C)S(=O)(=O)c3ccc(cc3)[C@H](C)O)O)NC (=O)O[C@H]4CO[C@@H]5[C@H]4CCO5; CC(C)CN( C[CH](O)[CH](Cc1ccc(OCc2csc(C)n2)cc1)NC( =O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5c cc(cc5)[CH](C)O; Cc1nc(cs1)COc2ccc(cc2)C C(C(CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)O )NC(=O)OC4COC5C4CCO5; CC(C)CN(C[C@@H](O) [C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@ H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc( cc5)[C@H](C)O; Cc1nc(COc2ccc(CC(NC(=O)OC 3COC4OCCC43)C(O)CN(CC(C)C)S(=O)(=O)c3ccc (cc3)C(C)O)cc2)cs1 |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate |
| 48784 | YUN CHEMBL188762 ZINC000001488953 |
7 | C17 H15 Br N4 O | InChI=1S/C17H15BrN4O/c1-2 -16(23)21-13-6-7-15-14(9- 13)17(20-10-19-15)22-12-5 -3-4-11(18)8-12/h3-10H,2H 2,1H3,(H,21,23)(H,19,20,2 2); WUPUZEMRHDROEO-UHFFFAOYSA-N |
Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC; C CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br; CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 |
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide |
| 48785 | YUO | 1 | C19 H20 Cl N3 O4 S | InChI=1S/C19H20ClN3O4S/c1 -12-4-5-14(16(20)8-12)13- 9-15(19(24)25)18-17(10-13 )21-11-23(18)7-3-6-22-28( 2,26)27/h4-5,8-11,22H,3,6 -7H2,1-2H3,(H,24,25); CQJAMPJIDLKVNT-UHFFFAOYSA-N |
Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCCNS(=O) (=O)C)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3ncn(CC CN[S](C)(=O)=O)c3c(c2)C(O)=O; Cc1ccc(c2c c3ncn(CCCNS(C)(=O)=O)c3c(c2)C(=O)O)c(Cl) c1 |
(5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid |
| 48786 | YUP | 4 | C29 H38 F2 N2 O8 S | InChI=1S/C29H38F2N2O8S/c1 -17(2)14-33(42(37,38)23-6 -4-20(5-7-23)18(3)34)15-2 6(35)25(12-19-10-21(30)13 -22(31)11-19)32-29(36)41- 27-16-40-28-24(27)8-9-39- 28/h4-7,10-11,13,17-18,24 -28,34-35H,8-9,12,14-16H2 ,1-3H3,(H,32,36)/t18-,24- ,25-,26+,27-,28+/m0/s1; YGCDTSFGKDOJLN-UZVQMOOHSA-N |
C[C@@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H ](Cc2cc(cc(c2)F)F)NC(=O)O[C@H]3CO[C@@H]4 [C@H]3CCO4)O)CC(C)C)O; CC(C)CN(C[CH](O)[ CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2CO[CH]3O CC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O; CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CO C3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O; CC( C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC( =O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O )c4ccc(cc4)[C@H](C)O; CC(O)c1ccc(cc1)S(= O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC (=O)OC1COC2OCCC12 |
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate |
| 48787 | YUQ | 1 | C25 H27 F N4 O6 S | InChI=1S/C25H27FN4O6S/c1- 13(30-12-25(36-24(30)33)9 -14(10-25)11-27)16-4-3-5- 17-20(22(23(31)32)28-21(1 6)17)15-6-7-19(18(26)8-15 )29-37(2,34)35/h3-8,13-14 ,28-29H,9-12,27H2,1-2H3,( H,31,32)/t13-,14-,25-/m0/ s1; ISQDCJWTIUTKFQ-DZWULXIXSA-N |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)( =O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@@H ](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(= O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@H]( N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[n H]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)c5; C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4 c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F )c5 |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48788 | YUS CHEMBL5196998 ZINC000000037521 |
4 | C21 H20 N2 O3 | InChI=1S/C21H20N2O3/c1-25 -19-11-10-15(12-20(19)26- 2)14-22-23-21(24)13-17-8- 5-7-16-6-3-4-9-18(16)17/h 3-12,14H,13H2,1-2H3,(H,23 ,24)/b22-14+; MMJUJYOIYOJEPL-HYARGMPZSA-N |
COc1ccc(cc1OC)C=NNC(=O)Cc2cccc3c2cccc3; COc1ccc(C=NNC(=O)Cc2cccc3ccccc23)cc1OC; COc1ccc(\C=N\NC(=O)Cc2cccc3ccccc23)cc1OC ; COc1cc(ccc1OC)\C=N\NC(=O)Cc1cccc2ccccc 21; COc1ccc(cc1OC)/C=N/NC(=O)Cc2cccc3c2c ccc3 |
N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-2-(naphthalen-1-yl)acetohydrazide |
| 48789 | YUT | 2 | C7 H19 F2 O26 P7 | InChI=1S/C7H19F2O26P7/c8- 7(9,36(10,11)12)37(13,14) 30-1-2(31-38(15,16)17)4(3 3-40(21,22)23)6(35-42(27, 28)29)5(34-41(24,25)26)3( 1)32-39(18,19)20/h1-6H,(H ,13,14)(H2,10,11,12)(H2,1 5,16,17)(H2,18,19,20)(H2, 21,22,23)(H2,24,25,26)(H2 ,27,28,29)/t1-,2-,3+,4+,5 -,6+; WXRZISRVPNTHSS-QWBQGLJISA-N |
O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C @@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)C(F)( F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H] 1O[P](O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[P ](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O) (=O)C(F)(F)[P](O)(O)=O)[CH](O[P](O)(O)=O )[CH]1O[P](O)(O)=O; [C@H]1([C@H](C([C@H] ([C@@H](C1OP(=O)(C(F)(F)P(=O)(O)O)O)OP(= O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O) OP(=O)(O)O; OP(=O)(O)OC1C(OP(=O)(O)O)C(O P(=O)(O)O)C(OP(=O)(O)C(F)(F)P(=O)(O)O)C( OP(=O)(O)O)C1OP(=O)(O)O; C1(C(C(C(C(C1OP (=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O) O)OP(=O)(O)O)OP(=O)(C(F)(F)P(=O)(O)O)O |
{difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid |
| 48790 | YUU | 1 | C23 H28 N6 O4 | InChI=1S/C23H28N6O4/c1-13 (29-12-23(33-22(29)32)7-1 4(8-23)9-25)16-3-2-4-17-1 8(20(21(30)31)27-19(16)17 )15-10-26-28(11-15)6-5-24 /h2-4,10-11,13-14,27H,5-9 ,12,24-25H2,1H3,(H,30,31) /t13-,14-,23-/m0/s1; WNYMZZVVYNTADX-QIPPXTIRSA-N |
C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)CCN)C( =O)O)N4CC5(CC(C5)CN)OC4=O; C[CH](N1C[C]2 (C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O )c4c5cnn(CCN)c5; CC(c1cccc2c1[nH]c(c2c3c nn(c3)CCN)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C [C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3ccc c4c3[nH]c(C(O)=O)c4c5cnn(CCN)c5 |
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[1-(2-azanylethyl)pyrazol-4-yl]-1~{H}-indole-2-carboxylic acid |
| 48791 | YUV CHEMBL412437 ZINC000006857614 |
46 | C27 H42 O3 | InChI=1S/C27H42O3/c1-16-7 -12-27(29-15-16)17(2)24-2 3(30-27)14-22-20-6-5-18-1 3-19(28)8-10-25(18,3)21(2 0)9-11-26(22,24)4/h5,16-1 7,19-24,28H,6-15H2,1-4H3/ t16-,17+,19+,20-,21+,22+, 23+,24+,25+,26+,27-/m1/s1; WQLVFSAGQJTQCK-VKROHFNGSA-N |
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC (C6)O)C)C)C)OC1; C[C@@H]1CC[C@@]2(OC1)O[ C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@] 6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C; CC1C 2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC21CC C(C)CO2; C[C@@H]1CC[C@@]2([C@H]([C@H]3[C @@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC= C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1; C[CH]1 CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](O )CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C |
(25R)-14beta,17beta-spirost-5-en-3beta-ol |
| 48792 | YUX CHEMBL5222112 |
2 | C21 H33 N3 O | InChI=1S/C21H33N3O/c1-2-3 -4-5-6-7-8-9-11-18-13-15- 19(16-14-18)21-23-20(25-2 4-21)12-10-17-22/h13-16H, 2-12,17,22H2,1H3; VLTITRMWGPJCFJ-UHFFFAOYSA-N |
CCCCCCCCCCc1ccc(cc1)c2nc(on2)CCCN; CCCCC CCCCCc1ccc(cc1)c1nc(CCCN)on1; CCCCCCCCCC c1ccc(cc1)c2noc(CCCN)n2 |
3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine |
| 48793 | YUY | 88 | C44 H72 O15 | InChI=1S/C44H72O15/c1-22- 7-13-44(55-20-22)23(2)33- 30(59-44)16-29-27-6-5-25- 15-26(8-11-42(25,3)28(27) 9-12-43(29,33)4)53-14-10- 24(17-45)21-54-40-38(52)3 6(50)39(32(19-47)57-40)58 -41-37(51)35(49)34(48)31( 18-46)56-41/h5,22-24,26-4 1,45-52H,6-21H2,1-4H3/t22 -,23+,24-,26+,27-,28+,29+ ,30+,31-,32-,33+,34-,35+, 36-,37-,38-,39-,40-,41-,4 2+,43+,44-/m1/s1; DNENJNRTLMHVQJ-YVPDUETGSA-N |
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC (C6)OCCC(CO)COC7C(C(C(C(O7)CO)OC8C(C(C(C (O8)CO)O)O)O)O)O)C)C)C)OC1; C[C@@H]1CC[C @@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H ](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H] 2C)OCC[C@H](CO)CO[C@@H]7O[C@H](CO)[C@@H] (O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H] 8O)[C@H](O)[C@H]7O; C[C@@H]1CC[C@@]2([C@ H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H ]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC[C@H] (CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7 )CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8 )CO)O)O)O)O)O)C)C)C)OC1; OC1C(O)C(O)C(CO )OC1OC1C(O)C(O)C(OC1CO)OCC(CO)CCOC1CC2=C CC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C 2(C)CC1; C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[C H]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH ]3[CH]2C)OCC[CH](CO)CO[CH]7O[CH](CO)[CH] (O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH ](O)[CH]7O |
(2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
| 48794 | YUZ | 1 | C25 H27 F N4 O4 S | InChI=1S/C25H27FN4O4S/c1- 15(18-12-28-30(13-18)10-4 -9-27)19-5-3-6-20-22(24(2 5(31)32)29-23(19)20)16-7- 8-17(21(26)11-16)14-35(2, 33)34/h3,5-8,11-13,15,29H ,4,9-10,14,27H2,1-2H3,(H, 31,32)/t15-/m1/s1; YERTVEMSYIMXQP-OAHLLOKOSA-N |
C[C@H](c1cnn(CCCN)c1)c2cccc3c2[nH]c(C(O) =O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1cc cc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C( =O)O)c4cnn(c4)CCCN; C[C@@H](c1cccc2c1[nH ]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)c4c nn(c4)CCCN; C[CH](c1cnn(CCCN)c1)c2cccc3c 2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F) c4 |
7-[(1~{S})-1-[1-(3-azanylpropyl)pyrazol-4-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48795 | YV1 CHEMBL6043408 |
1 | C23 H23 Cl2 N5 O3 | InChI=1S/C23H23Cl2N5O3/c2 4-18-7-14(8-19(25)10-18)1 3-33-23(32)29-5-3-16-11-3 0(12-17(16)4-6-29)22(31)1 5-1-2-20-21(9-15)27-28-26 -20/h1-2,7-10,16-17H,3-6, 11-13H2,(H,26,27,28); ZNRUXBLWISFAAT-UHFFFAOYSA-N |
Clc1cc(Cl)cc(COC(=O)N2CC[CH]3CN(C[CH]3CC 2)C(=O)c4ccc5[nH]nnc5c4)c1; Clc1cc(Cl)cc (COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c 4ccc5[nH]nnc5c4)c1; Clc1cc(cc(Cl)c1)COC( =O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1 ; c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3 )C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2; c1cc2c (cc1C(=O)N3CC4CCN(CCC4C3)C(=O)OCc5cc(cc( c5)Cl)Cl)nn[nH]2 |
(3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate |
| 48796 | YV2 | 4 | C57 H76 N8 O7 | InChI=1S/C57H76N8O7/c1-12 -63-46-21-20-40-32-42(46) 43(50(63)41-18-14-26-58-4 8(41)37(4)71-11)33-55(5,6 )35-72-53(69)44-19-15-27- 65(60-44)52(68)45(31-38-1 6-13-17-39(40)30-38)59-51 (67)49(36(2)3)64-29-25-57 (54(64)70)24-28-62(34-57) 47(66)22-23-56(7,8)61(9)1 0/h13-14,16-18,20-23,26,3 0,32,36-37,44-45,49,60H,1 2,15,19,24-25,27-29,31,33 -35H2,1-11H3,(H,59,67)/b2 3-22+/t37-,44-,45-,49-,57 -/m0/s1; UACOSZLRWXNXST-XDTKWSOLSA-N |
CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC( COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cccc 3c6)NC(=O)[C@H](C(C)C)N7CC[C@@]8(C7=O)CC N(C8)C(=O)/C=C/C(C)(C)N(C)C)(C)C; CCn1c2 ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@]( N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C )C)N6CC[C@]7(CCN(C7)C(=O)\C=C\C(C)(C)N(C )C)C6=O)c1c8cccnc8[C@H](C)OC; CN(C)C(C)( C)/C=C/C(=O)N1CCC2(C1)CCN(C2=O)C(C(C)C)C (=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)C OC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C) OC; CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC( COC(=O)C5CCCN(N5)C(=O)C(Cc6cccc3c6)NC(=O )C(C(C)C)N7CCC8(C7=O)CCN(C8)C(=O)C=CC(C) (C)N(C)C)(C)C; CCn1c2ccc3cc2c(CC(C)(C)CO C(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5 )NC(=O)[CH](C(C)C)N6CC[C]7(CCN(C7)C(=O)C =CC(C)(C)N(C)C)C6=O)c1c8cccnc8[CH](C)OC |
(2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name) |
| 48797 | YV3 | 1 | C26 H29 F N4 O6 S | InChI=1S/C26H29FN4O6S/c1- 15(31-21(32)13-30(26(31)3 5)11-4-3-10-28)18-6-5-7-1 9-22(24(25(33)34)29-23(18 )19)16-8-9-17(20(27)12-16 )14-38(2,36)37/h5-9,12,15 ,29H,3-4,10-11,13-14,28H2 ,1-2H3,(H,33,34)/t15-/m0/ s1; CWLGVBVAKRPHNS-HNNXBMFYSA-N |
C[CH](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH] c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C [C@H](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH] c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C C(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(= O)C)C(=O)O)N4C(=O)CN(C4=O)CCCCN; C[C@@H] (c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O )C)C(=O)O)N4C(=O)CN(C4=O)CCCCN |
7-[(1~{S})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 48798 | YV4 CHEMBL288076 ZINC000019737052 |
1 | C4 H8 N2 O | InChI=1S/C4H8N2O/c5-3-1-2 -6-4(3)7/h3H,1-2,5H2,(H,6 ,7)/t3-/m0/s1; YNDAMDVOGKACTP-VKHMYHEASA-N |
C1CNC(=O)[C@H]1N; O=C1NCCC1N; C1CNC(=O)C 1N; N[CH]1CCNC1=O; N[C@H]1CCNC1=O |
(3S)-3-aminopyrrolidin-2-one |
| 48799 | YV6 | 2 | C24 H36 N4 O6 S | InChI=1S/C24H36N4O6S/c1-1 5(2)21(26-20(30)10-6-12-3 5)22(31)25-19(14-16-7-4-8 -17(29)13-16)23(32)28-11- 5-9-18(27-28)24(33)34-3/h 4,7-8,13,15,18-19,21,27,2 9,35H,5-6,9-12,14H2,1-3H3 ,(H,25,31)(H,26,30)/t18-, 19-,21-/m0/s1; VHGYJBMAJUGDAM-ZJOUEHCJSA-N |
CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C( =O)N2CCC[C@H](N2)C(=O)OC)NC(=O)CCCS; COC (=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O) c2)NC(=O)[C@@H](NC(=O)CCCS)C(C)C; COC(=O )[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)c2)NC( =O)[CH](NC(=O)CCCS)C(C)C; O=C(N1CCCC(N1) C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCC S)C(C)C; CC(C)C(C(=O)NC(Cc1cccc(c1)O)C(= O)N2CCCC(N2)C(=O)OC)NC(=O)CCCS |
methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate |
| 48800 | YV7 | 2 | C29 H37 F N4 O5 | InChI=1S/C29H37FN4O5/c1-2 -39-26(35)13-12-23(18-21- 14-15-32-27(21)36)33-29(3 8)25(17-20-8-10-22(30)11- 9-20)34-28(37)24(31)16-19 -6-4-3-5-7-19/h3-11,21,23 -25H,2,12-18,31H2,1H3,(H, 32,36)(H,33,38)(H,34,37)/ t21-,23+,24+,25-/m0/s1; OAHGUBRTPCCHJJ-QVQNZMNRSA-N |
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C @H](Cc2ccc(F)cc2)NC(=O)[C@H](N)Cc3ccccc3 ; Fc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O )NC(CC1CCNC1=O)CCC(=O)OCC; CCOC(=O)CCC(C C1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)C(C c3ccccc3)N; CCOC(=O)CC[CH](C[CH]1CCNC1=O )NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)[CH](N)Cc 3ccccc3; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O )NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](C c3ccccc3)N |
D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide |