smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(N)=[NH2+])cc(O)c2[O-])c1F ZINC000013474050 562966626 /nfs/dbraw/zinc/96/66/26/562966626.db2.gz JDTMICVYIGEKMI-UHFFFAOYSA-N 0 0 458.421 3.650 1 10 JHCFRN O=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000013737756 562986180 /nfs/dbraw/zinc/98/61/80/562986180.db2.gz UWAISJOXEACFOV-UHFFFAOYSA-N 0 0 489.505 3.858 1 10 JHCFRN CC(C)n1cnc2c1nc(NCCCCC(=O)[C@@H]1CSC(=O)N1)nc2NCc1ccc(N)cc1 ZINC000013863608 563003433 /nfs/dbraw/zinc/00/34/33/563003433.db2.gz PRQYIXITQZMBPA-KRWDZBQOSA-N 0 0 482.614 3.578 1 10 JHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026385262 563026958 /nfs/dbraw/zinc/02/69/58/563026958.db2.gz LQELRHISWDZPIT-JDGBCZCZSA-N 0 0 461.470 3.923 1 10 JHCFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(N(C)C)cc3)C2)c(OC)c1 ZINC000040873749 563151767 /nfs/dbraw/zinc/15/17/67/563151767.db2.gz RBQIFDZYGUNSHT-DEOSSOPVSA-N 0 0 480.590 3.773 1 10 JHCFRN COc1ccc(-c2c[nH]c3c2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CCN=C34)cc1 ZINC000045299961 563185473 /nfs/dbraw/zinc/18/54/73/563185473.db2.gz SDIAAGLKEJKASP-UHFFFAOYSA-N 0 0 471.538 3.975 1 10 JHCFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@H+](C)CC(=O)[O-])(c1ccc(F)cc1)C2=O ZINC000028571707 563071078 /nfs/dbraw/zinc/07/10/78/563071078.db2.gz KKJUURMUZVOPFR-OAQYLSRUSA-N 0 0 454.281 3.865 1 10 JHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2nccs2)cc1 ZINC000035850171 563120743 /nfs/dbraw/zinc/12/07/43/563120743.db2.gz XCCYLCSWJYJXNF-IYBDPMFKSA-N 0 0 458.609 3.806 1 10 JHCFRN COC(=O)c1c2c(ccc1O)n(Cc1cc(OC)cc(OC)c1)c1c2C(=O)c2ccccc2C1=O ZINC000001663098 562923128 /nfs/dbraw/zinc/92/31/28/562923128.db2.gz FTSDCFBSUWGTNX-UHFFFAOYSA-N 0 0 471.465 3.974 1 10 JHCFRN CCOc1ccccc1N1CCN(CC(=O)N[C@@H]2c3c(c(C)cc(C)c3O)CC2(C)C)CC1 ZINC000026165138 563022936 /nfs/dbraw/zinc/02/29/36/563022936.db2.gz QBZZDHNVXZOITM-AREMUKBSSA-N 0 0 451.611 3.970 1 10 JHCFRN C[NH+](C)Cc1cc(C(=O)c2ccc(OCC(=O)[O-])c(Cl)c2Cl)cc(C[NH+](C)C)c1[O-] ZINC000029344068 563101278 /nfs/dbraw/zinc/10/12/78/563101278.db2.gz ACWBWLOSCQMAFC-UHFFFAOYSA-N 0 0 455.338 3.517 1 10 JHCFRN COc1ccc(-c2c[nH]c3c2C2=NCCc4cn(S(=O)(=O)c5ccc(C)cc5)c(c42)C3=O)cc1 ZINC000045284715 563183728 /nfs/dbraw/zinc/18/37/28/563183728.db2.gz BQVKRKMDJUQIDZ-UHFFFAOYSA-N 0 0 471.538 3.975 1 10 JHCFRN COc1cc(CC[C@H]2C[C@@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c4c3CCCO4)O2)ccc1O ZINC000085597288 560062997 /nfs/dbraw/zinc/06/29/97/560062997.db2.gz BTGLCEFXUYOLQZ-JKSBSHDWSA-N 0 0 458.507 3.922 1 10 biogenic,in-vitro JHCFRN OCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br ZINC000013379251 562962215 /nfs/dbraw/zinc/96/22/15/562962215.db2.gz FZJSRHWEUVKMLN-UHFFFAOYSA-N 0 0 498.949 3.880 1 10 JHCFRN CS(=O)(=O)[N-]c1ccc2[nH+]c3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1 ZINC000026848581 563037254 /nfs/dbraw/zinc/03/72/54/563037254.db2.gz JXSICXXPQPOCOR-UHFFFAOYSA-N 0 0 456.549 3.875 1 10 JHCFRN CCOC(=O)c1cnc2c(c1)C(=O)c1c(-c3ccccc3NC(=O)C(F)(F)F)ccnc1C2=O ZINC000026976322 563038558 /nfs/dbraw/zinc/03/85/58/563038558.db2.gz DXQRWLHHNFKEIY-UHFFFAOYSA-N 0 0 469.375 3.597 1 10 JHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000029124773 563094494 /nfs/dbraw/zinc/09/44/94/563094494.db2.gz KAPJUSUGIKXBAV-IYBDPMFKSA-N 0 0 458.609 3.806 1 10 JHCFRN O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc(F)cc(F)c1 ZINC000040943278 563159050 /nfs/dbraw/zinc/15/90/50/563159050.db2.gz MJSRYMQCFZNUEW-UHFFFAOYSA-N 0 0 460.430 3.845 1 10 JHCFRN CN(C)CCNC(=O)c1c2c(ccc1O)n(CCc1ccccc1)c1c2C(=O)c2ccccc2C1=O ZINC000001663198 562923138 /nfs/dbraw/zinc/92/31/38/562923138.db2.gz FGVQLZDPDNQNNR-UHFFFAOYSA-N 0 0 481.552 3.656 1 10 JHCFRN CC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]1 ZINC000005545798 562934194 /nfs/dbraw/zinc/93/41/94/562934194.db2.gz BBUHAKBQKCORDR-NDENLUEZSA-N 0 0 452.426 3.881 1 10 JHCFRN CC(C)/C=C1\SC(NC(=O)[C@@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)=NC1=O ZINC000049803639 563204168 /nfs/dbraw/zinc/20/41/68/563204168.db2.gz CTTZYPQDSHINEP-GAASDFDMSA-N 0 0 490.647 3.809 1 10 JHCFRN COc1cc([C@H]2c3c(cc(O)cc3O)[C@H]3[C@@H]2CO[C@@H]3c2ccc(O)c(O)c2)cc(OC)c1O ZINC000086022507 291512561 /nfs/dbraw/zinc/51/25/61/291512561.db2.gz WVOKVBOSAJHZDQ-WKPOASHTSA-N 0 0 452.459 3.849 1 10 biogenic,in-vitro JHCFRN COc1cc([C@H]2Oc3cc(/C=C/c4ccc(O)c(O)c4)ccc3O[C@@H]2CO)cc(OC)c1O ZINC000095909545 560059661 /nfs/dbraw/zinc/05/96/61/560059661.db2.gz GNGSXVVEGMNEMG-OOODPRFPSA-N 0 0 452.459 3.864 1 10 biogenic,in-vitro JHCFRN COc1ccc(N2CCN(c3ncnc4sc(C(=O)NCc5cccnc5)c(C)c43)CC2)cc1 ZINC000010013160 562957057 /nfs/dbraw/zinc/95/70/57/562957057.db2.gz MJHCVZMYVQXQLX-UHFFFAOYSA-N 0 0 474.590 3.660 1 10 JHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(O)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000013473842 562966466 /nfs/dbraw/zinc/96/64/66/562966466.db2.gz WJFBMKIHNAUDLF-QQJYNPJZSA-N 0 0 477.469 3.629 1 10 JHCFRN COc1cc(CO[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(OC)c1OC ZINC000028390279 563063486 /nfs/dbraw/zinc/06/34/86/563063486.db2.gz ATDKJUKVGVOGDN-DNQXCXABSA-N 0 0 470.474 3.796 1 10 JHCFRN COc1ccc(N2CCN([C@H](CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000009715403 562956901 /nfs/dbraw/zinc/95/69/01/562956901.db2.gz LFLQZYHNBHYRKF-JOCHJYFZSA-N 0 0 453.583 3.840 3 10 JHCFRN CNC(=O)c1cccc2c1nc1c(OC)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027722232 563050368 /nfs/dbraw/zinc/05/03/68/563050368.db2.gz PGNCIHCBOGFVEU-UHFFFAOYSA-N 0 0 493.589 3.937 1 10 JHCFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@H+](C)CC(=O)[O-])(c1ccc(F)cc1)C2=O ZINC000028571708 563071072 /nfs/dbraw/zinc/07/10/72/563071072.db2.gz KKJUURMUZVOPFR-NRFANRHFSA-N 0 0 454.281 3.865 1 10 JHCFRN Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)NC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl ZINC000028763477 563078438 /nfs/dbraw/zinc/07/84/38/563078438.db2.gz NRQOSUFGOBXBPM-YPAWHYETSA-N 0 0 470.912 3.917 1 10 JHCFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN[C@H](c3ccccc3O)C2)cc1 ZINC000005579440 562934272 /nfs/dbraw/zinc/93/42/72/562934272.db2.gz JIXJWDBBFBNYDM-FQEVSTJZSA-N 0 0 452.492 3.848 1 10 JHCFRN CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N[C@H]2CCc3ccccc3C2)cc1 ZINC000013650004 562981122 /nfs/dbraw/zinc/98/11/22/562981122.db2.gz MVTGXHXQGJQUKE-LFEYGZQNSA-N 0 0 478.570 3.610 1 10 JHCFRN CCOC(=O)CCCCn1cc(/C=C2/c3cc(S(N)(=O)=O)ccc3NC2=O)c2cc(OC)ccc21 ZINC000013538978 562972981 /nfs/dbraw/zinc/97/29/81/562972981.db2.gz XHTDZDXBNPQPFB-MTJSOVHGSA-N 0 0 497.573 3.523 1 10 JHCFRN CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N[C@@H]2CCc3ccccc3C2)cc1 ZINC000013650003 562981118 /nfs/dbraw/zinc/98/11/18/562981118.db2.gz MVTGXHXQGJQUKE-JMDQKNPTSA-N 0 0 478.570 3.610 1 10 JHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccc(O)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026396539 563027394 /nfs/dbraw/zinc/02/73/94/563027394.db2.gz WJFBMKIHNAUDLF-JDGBCZCZSA-N 0 0 477.469 3.629 1 10 JHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cccn2C)cc1 ZINC000034598022 563113932 /nfs/dbraw/zinc/11/39/32/563113932.db2.gz TYMLKCOVDOEWSD-HDICACEKSA-N 0 0 454.596 3.688 1 10 JHCFRN CO[C@@]1(CC(C)=O)Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2/C1=C/c1ccc(O)c(O)c1 ZINC000040423935 563142542 /nfs/dbraw/zinc/14/25/42/563142542.db2.gz WBJFOHSVLCPQAU-UUGDNKJCSA-N 0 0 478.453 3.887 1 10 biogenic,in-vitro JHCFRN CNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026002757 563021331 /nfs/dbraw/zinc/02/13/31/563021331.db2.gz NTXUJEYVGWIFBQ-UHFFFAOYSA-N 0 0 450.520 3.871 1 10 JHCFRN COc1ccc(CNc2nc(N(C)C[C@@H](O)c3ccc(O)c(O)c3)nc3c2ncn3C(C)C)cc1 ZINC000026646833 563031870 /nfs/dbraw/zinc/03/18/70/563031870.db2.gz SCUNRJOSBIFBHF-OAQYLSRUSA-N 0 0 478.553 3.609 1 10 JHCFRN CN(c1cc(Br)ccc1C(=O)N1CCCCC1)S(=O)(=O)c1cccc2nsnc21 ZINC000035065141 563118763 /nfs/dbraw/zinc/11/87/63/563118763.db2.gz ABORPLNSMYUKIT-UHFFFAOYSA-N 0 0 495.424 3.905 1 10 JHCFRN O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)c(CN2CCOCC2)cc1O ZINC000035242435 563119403 /nfs/dbraw/zinc/11/94/03/563119403.db2.gz YBGQTVRKIWLTIV-UHFFFAOYSA-N 0 0 469.847 3.762 1 10 JHCFRN COc1cc(CCC(=O)C[C@H](O)CC2(c3ccc(O)c(O)c3)CCCCC2)c(CO)cc1O ZINC000085626263 291511992 /nfs/dbraw/zinc/51/19/92/291511992.db2.gz IDMCAYCAWKPCDA-NRFANRHFSA-N 0 0 458.551 3.849 1 10 biogenic,in-vitro JHCFRN COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3cccc(O)c3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC ZINC000013473838 562966445 /nfs/dbraw/zinc/96/64/45/562966445.db2.gz SQEPXWLKHNYGOP-LVEBQJTPSA-N 0 0 493.512 3.917 1 10 JHCFRN CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N[C@H]2CCc3ccccc32)cc1 ZINC000013650006 562981128 /nfs/dbraw/zinc/98/11/28/562981128.db2.gz SGGCBJQIIZQJFH-CEMXSPGASA-N 0 0 464.543 3.740 1 10 JHCFRN CNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027735100 563050888 /nfs/dbraw/zinc/05/08/88/563050888.db2.gz RXDDVFCCFUBIDI-UHFFFAOYSA-N 0 0 463.563 3.929 1 10 JHCFRN CNC(=O)c1cccc2c1nc1cc([N+](=O)[O-])ccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000029392330 563101837 /nfs/dbraw/zinc/10/18/37/563101837.db2.gz XKYLREOVDSKCGM-UHFFFAOYSA-N 0 0 495.517 3.780 1 10 JHCFRN CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 ZINC000012467185 520947774 /nfs/dbraw/zinc/94/77/74/520947774.db2.gz LEGPEBKOBIHWOJ-GOIZPCHYSA-N 0 0 493.604 3.703 1 10 JHCFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000013473825 562966461 /nfs/dbraw/zinc/96/64/61/562966461.db2.gz LQELRHISWDZPIT-QQJYNPJZSA-N 0 0 461.470 3.923 1 10 JHCFRN O=CNCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026843287 563036960 /nfs/dbraw/zinc/03/69/60/563036960.db2.gz PMFYXQRLDYMPSY-UHFFFAOYSA-N 0 0 465.491 3.528 1 10 JHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(S(C)(=O)=O)ccc21 ZINC000026845092 563036986 /nfs/dbraw/zinc/03/69/86/563036986.db2.gz UYIZWWKEYIAQTQ-UHFFFAOYSA-N 0 0 471.560 3.915 1 10 JHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@@H](C)O)cccc21 ZINC000026844021 563037027 /nfs/dbraw/zinc/03/70/27/563037027.db2.gz OKHRDVNQASDISB-OAHLLOKOSA-N 0 0 494.573 3.622 1 10 JHCFRN Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)NC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl ZINC000028763479 563078435 /nfs/dbraw/zinc/07/84/35/563078435.db2.gz NRQOSUFGOBXBPM-VSKRKVRLSA-N 0 0 470.912 3.917 1 10 JHCFRN Nc1ccc(CCn2cnc3c2nc(NCCCCCCO)nc3Nc2cccc(N)c2)cc1 ZINC000040881205 563153003 /nfs/dbraw/zinc/15/30/03/563153003.db2.gz SLMFEJGCNRJKFJ-UHFFFAOYSA-N 0 0 460.586 3.942 1 10 JHCFRN Cn1cc2c(n1)CCc1c3c(c4cc([C@@H]5CCCCO5)ccc4n3CCO)c3c(c1-2)C(=O)NC3 ZINC000049111158 563202283 /nfs/dbraw/zinc/20/22/83/563202283.db2.gz CXCZDVRUMYTFMF-QFIPXVFZSA-N 0 0 456.546 3.771 1 10 JHCFRN CCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1 ZINC000049803390 563204160 /nfs/dbraw/zinc/20/41/60/563204160.db2.gz HLWHXSAKXSQPIC-UHFFFAOYSA-N 0 0 467.570 3.942 1 10 JHCFRN C[C@@]1(CCc2ccc(N)cc2)Oc2cc3oc(C4(O)CCCC4)cc(O)c-3c(=O)c2C[C@H]1O ZINC000085593573 560065186 /nfs/dbraw/zinc/06/51/86/560065186.db2.gz AWHNDXJBXJXTNE-BWKNWUBXSA-N 0 0 451.519 3.530 1 10 biogenic,in-vitro JHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccncc2)cc1 ZINC000029125289 563094579 /nfs/dbraw/zinc/09/45/79/563094579.db2.gz DBKAVFYKCMKQSB-HDICACEKSA-N 0 0 452.580 3.745 1 10 JHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 ZINC000035850184 563120780 /nfs/dbraw/zinc/12/07/80/563120780.db2.gz AXCLMWWQFJTKNU-CALCHBBNSA-N 0 0 459.612 3.786 1 10 JHCFRN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cc(O)c(O)c(O)c1 ZINC000043019478 563164871 /nfs/dbraw/zinc/16/48/71/563164871.db2.gz KPFVIZCUVIRVRI-UHFFFAOYSA-N 0 0 479.308 3.619 1 10 JHCFRN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1)c1cc(O)c(O)c(O)c1 ZINC000043019480 563164901 /nfs/dbraw/zinc/16/49/01/563164901.db2.gz HVDNBLVCEAGNKG-UHFFFAOYSA-N 0 0 479.308 3.619 1 10 JHCFRN CCc1nc2ccc(C(=O)NCCc3ccccn3)cn2c1N(C)Cc1ccc(N(C)C)cc1 ZINC000061895905 563209741 /nfs/dbraw/zinc/20/97/41/563209741.db2.gz WKULZIXCHXMOFK-UHFFFAOYSA-N 0 0 456.594 3.967 3 10 JHCFRN COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625541 291511997 /nfs/dbraw/zinc/51/19/97/291511997.db2.gz YIESBGMIFXKPIC-JOCHJYFZSA-N 0 0 482.529 3.982 1 10 biogenic,in-vitro JHCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2ccnc2)nc1C[S@@](=O)c1ccc(F)cc1 ZINC000040835465 563148926 /nfs/dbraw/zinc/14/89/26/563148926.db2.gz XVOJDJWIIHKCLZ-UMSFTDKQSA-N 0 0 483.521 3.817 1 10 JHCFRN NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(CCCC(=O)N3CCCCC3)c3ccccc13)C(=O)N2 ZINC000013538987 562972982 /nfs/dbraw/zinc/97/29/82/562972982.db2.gz UKJQVKCCCNRLME-JCMHNJIXSA-N 0 0 492.601 3.574 1 10 JHCFRN COc1ccc(N[C@H]2c3cc4c(cc3[C@@H](c3cc(O)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1 ZINC000026399020 563027471 /nfs/dbraw/zinc/02/74/71/563027471.db2.gz UEGHFAINISBFDQ-PVUOONDNSA-N 0 0 491.496 3.932 1 10 JHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@H](C)O)cccc21 ZINC000026844028 563036992 /nfs/dbraw/zinc/03/69/92/563036992.db2.gz OKHRDVNQASDISB-HNNXBMFYSA-N 0 0 494.573 3.622 1 10 JHCFRN O=C(CSc1nc2ccccc2[nH]1)NN1C(=O)CS[C@H]1c1c(O)ccc2ccccc21 ZINC000049111914 563202369 /nfs/dbraw/zinc/20/23/69/563202369.db2.gz LMTBSBIFPGEBKO-NRFANRHFSA-N 0 0 450.545 3.819 1 10 JHCFRN COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(N)cc3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005546005 562934177 /nfs/dbraw/zinc/93/41/77/562934177.db2.gz CVYPFSWTHXCTKR-XELASAAXSA-N 0 0 490.512 3.808 1 10 JHCFRN COc1ccc(N2CCN(C(=O)CCC(=O)N3Cc4ccccc4Oc4ncccc43)CC2)cc1 ZINC000009228922 562955691 /nfs/dbraw/zinc/95/56/91/562955691.db2.gz WONZJRZUIGSPLA-UHFFFAOYSA-N 0 0 472.545 3.858 3 10 JHCFRN Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cc([O-])c(C[NH+]3CCCCC3)cc2C1=O ZINC000013588623 562977657 /nfs/dbraw/zinc/97/76/57/562977657.db2.gz OSWSSQHHRGDJRU-UHFFFAOYSA-N 0 0 464.566 3.755 1 10 JHCFRN COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCCN1CCOCC1 ZINC000028568272 563070009 /nfs/dbraw/zinc/07/00/09/563070009.db2.gz FGXAANYHJYZARU-UHFFFAOYSA-N 0 0 485.492 3.859 1 10 JHCFRN O=C(NCCO)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000040422300 563141861 /nfs/dbraw/zinc/14/18/61/563141861.db2.gz CQCWWZQYSALFIG-YBEGLDIGSA-N 0 0 452.479 3.833 1 10 JHCFRN O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccn2)CC1 ZINC000040423948 563142640 /nfs/dbraw/zinc/14/26/40/563142640.db2.gz QBQJIEIPQVLCQX-VWLOTQADSA-N 0 0 458.606 3.596 1 10 JHCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2ccnc2)nc1C[S@](=O)c1cccc(OC)c1 ZINC000040848206 563149512 /nfs/dbraw/zinc/14/95/12/563149512.db2.gz PEZNUHUSCHBPHX-PGUFJCEWSA-N 0 0 495.557 3.687 1 10 JHCFRN CC(C)n1cnc2c1nc(NCCCCC(=O)[C@H]1CSC(=O)N1)nc2NCc1ccc(N)cc1 ZINC000013863609 563003468 /nfs/dbraw/zinc/00/34/68/563003468.db2.gz PRQYIXITQZMBPA-QGZVFWFLSA-N 0 0 482.614 3.578 1 10 JHCFRN CCCN(CCO)C(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000040952089 563159858 /nfs/dbraw/zinc/15/98/58/563159858.db2.gz IYSRGHYQXWLYJU-UHFFFAOYSA-N 0 0 475.998 3.598 1 10 JHCFRN C/C(=C/Cc1c(=O)c2c(O)cc3c(c2oc1-c1cc(O)c(O)cc1O)C=CC(C)(C)O3)CO ZINC000013373235 562962147 /nfs/dbraw/zinc/96/21/47/562962147.db2.gz UTYRRYOOGHLXNT-QCDXTXTGSA-N 0 0 452.459 3.948 1 10 in-vitro JHCFRN COc1ccc(CNc2nc(N(C)C[C@H](O)c3ccc(O)c(O)c3)nc3c2ncn3C(C)C)cc1 ZINC000026646838 563031844 /nfs/dbraw/zinc/03/18/44/563031844.db2.gz SCUNRJOSBIFBHF-NRFANRHFSA-N 0 0 478.553 3.609 1 10 JHCFRN CNC(=O)c1cccc2c1nc1c(OC)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000027185232 563040878 /nfs/dbraw/zinc/04/08/78/563040878.db2.gz ALMNZQBNMWUATL-UHFFFAOYSA-N 0 0 480.546 3.880 1 10 JHCFRN CNC(=O)c1cccc2c1nc1c(OC)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1NC ZINC000029473815 563104744 /nfs/dbraw/zinc/10/47/44/563104744.db2.gz ROLCUCGGKCGDCU-UHFFFAOYSA-N 0 0 479.562 3.913 1 10 JHCFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN[C@@H](c3ccccc3O)C2)cc1 ZINC000031905901 563109052 /nfs/dbraw/zinc/10/90/52/563109052.db2.gz JIXJWDBBFBNYDM-HXUWFJFHSA-N 0 0 452.492 3.848 1 10 JHCFRN CC(C)/C=C1\SC(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)=NC1=O ZINC000049803640 563204207 /nfs/dbraw/zinc/20/42/07/563204207.db2.gz CTTZYPQDSHINEP-TUNPGAEXSA-N 0 0 490.647 3.809 1 10 JHCFRN O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccn2)CC1 ZINC000040423947 563142618 /nfs/dbraw/zinc/14/26/18/563142618.db2.gz QBQJIEIPQVLCQX-RUZDIDTESA-N 0 0 458.606 3.596 1 10 JHCFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(N(C)C)cc3)C2)c(OC)c1 ZINC000040873751 563151778 /nfs/dbraw/zinc/15/17/78/563151778.db2.gz RBQIFDZYGUNSHT-XMMPIXPASA-N 0 0 480.590 3.773 1 10 JHCFRN COc1ccc(N2CCN(C(=O)c3cc(N4C(=O)[C@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O)ccc3Cl)CC2)cc1 ZINC000008682956 524419970 /nfs/dbraw/zinc/41/99/70/524419970.db2.gz WXTQJHUWKPZDCT-OOADCZFESA-N 0 0 493.991 3.847 1 10 JHCFRN CNC(=O)c1cccc2c1nc1cc(OC)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000029395493 563102137 /nfs/dbraw/zinc/10/21/37/563102137.db2.gz IPGCIIWPPKZMTG-UHFFFAOYSA-N 0 0 480.546 3.880 1 10 JHCFRN Cn1cc2c(n1)CCc1c3c(c4cc([C@H]5CCCCO5)ccc4n3CCO)c3c(c1-2)C(=O)NC3 ZINC000049111160 563202275 /nfs/dbraw/zinc/20/22/75/563202275.db2.gz CXCZDVRUMYTFMF-JOCHJYFZSA-N 0 0 456.546 3.771 1 10 JHCFRN COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)[C@@H](O)N4)cc(OC)c1O ZINC000085567563 291512511 /nfs/dbraw/zinc/51/25/11/291512511.db2.gz DJYQAOIYDCMTRK-ZVYWLZSFSA-N 0 0 493.512 3.515 1 10 biogenic,in-vitro JHCFRN COc1ccc(N2CCN(c3nc(Nc4ccc(NC(C)=O)cc4)nc(N4CCCC4)n3)CC2)cc1 ZINC000000756820 562919000 /nfs/dbraw/zinc/91/90/00/562919000.db2.gz ZVYFRKPSCDXFKI-UHFFFAOYSA-N 0 0 488.596 3.509 1 10 JHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C(N)=O)cccc21 ZINC000027189277 563040998 /nfs/dbraw/zinc/04/09/98/563040998.db2.gz IJOHFBNJHIPNEI-UHFFFAOYSA-N 0 0 450.520 3.919 1 10 JHCFRN O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000013737755 562986213 /nfs/dbraw/zinc/98/62/13/562986213.db2.gz JVRYESAGNKILTL-UHFFFAOYSA-N 0 0 489.505 3.858 1 10 JHCFRN COc1ccc(N2CCN(CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)cc1OC ZINC000026165151 563023018 /nfs/dbraw/zinc/02/30/18/563023018.db2.gz FTCODDIOMWMTDN-SANMLTNESA-N 0 0 467.610 3.588 1 10 JHCFRN O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCCCC3)ccc(NCCN3CCCCC3)c21 ZINC000031440417 563108002 /nfs/dbraw/zinc/10/80/02/563108002.db2.gz AYSMOTYGSAVPCU-UHFFFAOYSA-N 0 0 492.620 3.669 1 10 JHCFRN O=C1/C(=c2\s/c(=C\c3ccccc3)c(=O)n2-c2ccccc2)SC(=S)N1c1ccccc1 ZINC000031908771 563109162 /nfs/dbraw/zinc/10/91/62/563109162.db2.gz KCDZYHUYIJJEHO-SFDFKWKJSA-N 0 0 472.616 3.901 1 10 JHCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2ccnc2)nc1C[S@](=O)c1ccc(F)cc1 ZINC000040835467 563148931 /nfs/dbraw/zinc/14/89/31/563148931.db2.gz XVOJDJWIIHKCLZ-UUWRZZSWSA-N 0 0 483.521 3.817 1 10 JHCFRN O=C1/C(=C/c2ccccc2)N=C(c2ccccc2)N1n1cnc2c(cnn2-c2ccccc2)c1=O ZINC000045316171 563187429 /nfs/dbraw/zinc/18/74/29/563187429.db2.gz LATDCRXOGHABJK-KQWNVCNZSA-N 0 0 458.481 3.548 1 10 JHCFRN Cn1ncc2c1CCc1c3c(c4cc([C@H]5CCCCO5)ccc4n3CCO)c3c(c1-2)C(=O)NC3 ZINC000049036603 563198960 /nfs/dbraw/zinc/19/89/60/563198960.db2.gz ZTHVCILSXGIVMU-JOCHJYFZSA-N 0 0 456.546 3.771 1 10 JHCFRN COc1c(O)c(O)c(CO)c([C@@H]2C[C@H](O)[C@H]3CC[C@@H](c4ccc(O)cc4)C[C@@H]3O2)c1Cc1cc[nH]c1 ZINC000085596358 560063446 /nfs/dbraw/zinc/06/34/46/560063446.db2.gz SMCIHDSZKWXZMF-OHHYZGJZSA-N 0 0 494.564 3.784 1 10 biogenic,in-vitro JHCFRN Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2nc(N)[nH]c(=O)c2c1 ZINC000040974259 563161691 /nfs/dbraw/zinc/16/16/91/563161691.db2.gz FETWTOUTSOBFEI-UHFFFAOYSA-N 0 0 455.518 3.570 1 10 JHCFRN COc1cc(CO[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(OC)c1OC ZINC000049052505 563200088 /nfs/dbraw/zinc/20/00/88/563200088.db2.gz ATDKJUKVGVOGDN-BJKOFHAPSA-N 0 0 470.474 3.796 1 10 JHCFRN COc1cc(CC[C@@H](O)[C@@H](Cc2cccc(O)c2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O ZINC000085625864 560069241 /nfs/dbraw/zinc/06/92/41/560069241.db2.gz NVPWFBZLMUDZDK-FGZHOGPDSA-N 0 0 496.556 3.881 1 10 biogenic,in-vitro JHCFRN O=c1ccnc(Sc2cccc3c2C(=O)c2cccc(Sc4nccc(=O)[nH]4)c2C3=O)[nH]1 ZINC000013558875 562974472 /nfs/dbraw/zinc/97/44/72/562974472.db2.gz NPOPKVNGXHJLBI-UHFFFAOYSA-N 0 0 460.496 3.756 1 10 JHCFRN CCOc1ccccc1N1CCN(CC(=O)N[C@H]2c3c(c(C)cc(C)c3O)CC2(C)C)CC1 ZINC000026165142 563023044 /nfs/dbraw/zinc/02/30/44/563023044.db2.gz QBZZDHNVXZOITM-SANMLTNESA-N 0 0 451.611 3.970 1 10 JHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCO)cccc21 ZINC000026170744 563023335 /nfs/dbraw/zinc/02/33/35/563023335.db2.gz OHAGYUIOAFYDBI-UHFFFAOYSA-N 0 0 494.573 3.624 1 10 JHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(C(N)=O)cccc21 ZINC000029389953 563101625 /nfs/dbraw/zinc/10/16/25/563101625.db2.gz SBXRBESAYLGSQO-UHFFFAOYSA-N 0 0 481.490 3.519 1 10 JHCFRN CO[C@]1(CC(C)=O)Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2/C1=C/c1ccc(O)c(O)c1 ZINC000040423934 563142573 /nfs/dbraw/zinc/14/25/73/563142573.db2.gz WBJFOHSVLCPQAU-AYPZFKHXSA-N 0 0 478.453 3.887 1 10 JHCFRN COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3ccccc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000013473822 562966471 /nfs/dbraw/zinc/96/64/71/562966471.db2.gz CFQLJOQTIGPAIZ-QQJYNPJZSA-N 0 0 463.486 3.909 1 10 JHCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2ccnc2)nc1C[S@@](=O)c1cccc(OC)c1 ZINC000040848205 563149533 /nfs/dbraw/zinc/14/95/33/563149533.db2.gz PEZNUHUSCHBPHX-DHUJRADRSA-N 0 0 495.557 3.687 1 10 JHCFRN CCC1(CC)O[C@@H]2C[C@@]3(C[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]2O1)OC(CC)(CC)OC3=O ZINC000040866313 563151137 /nfs/dbraw/zinc/15/11/37/563151137.db2.gz KCFFJLHWMSAZBS-IAAWJGJFSA-N 0 0 490.549 3.945 1 10 JHCFRN COc1ccc(N2CCN([C@@H](CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000009715402 562956898 /nfs/dbraw/zinc/95/68/98/562956898.db2.gz LFLQZYHNBHYRKF-QFIPXVFZSA-N 0 0 453.583 3.840 3 10 JHCFRN COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3cccc(O)c3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000013473840 562966477 /nfs/dbraw/zinc/96/64/77/562966477.db2.gz QXFJNOIWRZSXFC-QQJYNPJZSA-N 0 0 479.485 3.614 1 10 JHCFRN CN(C)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1 ZINC000013527402 562971745 /nfs/dbraw/zinc/97/17/45/562971745.db2.gz VEKDJUKJLMGDLS-UHFFFAOYSA-N 0 0 473.545 3.832 1 10 JHCFRN COc1ccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)cc1OC ZINC000026165147 563023024 /nfs/dbraw/zinc/02/30/24/563023024.db2.gz FTCODDIOMWMTDN-AREMUKBSSA-N 0 0 467.610 3.588 1 10 JHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCO)cccc21 ZINC000026941043 563037744 /nfs/dbraw/zinc/03/77/44/563037744.db2.gz GFYQZGMHNFBVFL-UHFFFAOYSA-N 0 0 453.520 3.883 1 10 JHCFRN COc1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(O)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1 ZINC000013473826 562966446 /nfs/dbraw/zinc/96/64/46/562966446.db2.gz UEGHFAINISBFDQ-LVEBQJTPSA-N 0 0 491.496 3.932 1 10 JHCFRN CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N[C@@H]2CCc3ccccc32)cc1 ZINC000013650005 562981117 /nfs/dbraw/zinc/98/11/17/562981117.db2.gz SGGCBJQIIZQJFH-CMBCZCRSSA-N 0 0 464.543 3.740 1 10 JHCFRN Cn1ncc2c1CCc1c3c(c4cc([C@@H]5CCCCO5)ccc4n3CCO)c3c(c1-2)C(=O)NC3 ZINC000049036601 563199011 /nfs/dbraw/zinc/19/90/11/563199011.db2.gz ZTHVCILSXGIVMU-QFIPXVFZSA-N 0 0 456.546 3.771 1 10 JHCFRN O=C(CSc1nc2ccccc2[nH]1)NN1C(=O)CS[C@@H]1c1c(O)ccc2ccccc21 ZINC000049111912 563202387 /nfs/dbraw/zinc/20/23/87/563202387.db2.gz LMTBSBIFPGEBKO-OAQYLSRUSA-N 0 0 450.545 3.819 1 10 JHCFRN