smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc2c(c3oc(-c4ccc(O)cc4)cc(O)c1-3)[C@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000217731894 569881270 /nfs/dbraw/zinc/88/12/70/569881270.db2.gz YEOYICWYGKLYJZ-SFHVURJKSA-N 0 0 451.434 4.860 50 70 JJIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2cccc(OC(F)F)c2)o1 ZINC000217751914 569881445 /nfs/dbraw/zinc/88/14/45/569881445.db2.gz DABFSIIETQJPGR-HXUWFJFHSA-N 0 0 494.494 4.843 50 70 JJIARN COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@H](c2cccc3cccnc32)CC(=O)O4)cc1O ZINC000217784024 569881492 /nfs/dbraw/zinc/88/14/92/569881492.db2.gz CCVBEBSRTYJLRR-KRWDZBQOSA-N 0 0 481.460 4.869 50 70 JJIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NCCC(C)C)[C@@H]21 ZINC000217781916 569881499 /nfs/dbraw/zinc/88/14/99/569881499.db2.gz IZEGONZEBRPILO-AREMUKBSSA-N 0 0 493.604 4.541 50 70 JJIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1ccc2cc[nH]c2c1 ZINC000217795815 569881593 /nfs/dbraw/zinc/88/15/93/569881593.db2.gz YTKFRRBQLADOJD-RUZDIDTESA-N 0 0 450.498 4.702 50 70 JJIARN COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1ccnc2ccccc21 ZINC000217810322 569881704 /nfs/dbraw/zinc/88/17/04/569881704.db2.gz YJUVKQFJZQMWFA-OAQYLSRUSA-N 0 0 471.557 4.641 50 70 JJIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccc3ncccc3c2)o1 ZINC000217823604 569881789 /nfs/dbraw/zinc/88/17/89/569881789.db2.gz FMKINMNJOQLNSI-QFIPXVFZSA-N 0 0 479.536 4.790 50 70 JJIARN COc1cccc([C@@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)c1OCCc1ccccc1 ZINC000217999595 569882409 /nfs/dbraw/zinc/88/24/09/569882409.db2.gz IJMYMDPCKYOMMO-IBGZPJMESA-N 0 0 464.514 4.784 50 70 JJIARN COc1cccc([C@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)c1OCCc1ccc2c(c1)CCO2 ZINC000218012850 569882449 /nfs/dbraw/zinc/88/24/49/569882449.db2.gz BHFNLSYBPLBKPW-OAQYLSRUSA-N 0 0 474.509 4.601 50 70 JJIARN Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c(Cl)cc12 ZINC000218197368 569882988 /nfs/dbraw/zinc/88/29/88/569882988.db2.gz CJZFVABRGUOFML-IBGZPJMESA-N 0 0 453.926 4.914 50 70 JJIARN COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CC(C)C)c1nc2ccccc2n1C ZINC000217692686 569881040 /nfs/dbraw/zinc/88/10/40/569881040.db2.gz QKXAJFKBBMIABV-NRFANRHFSA-N 0 0 461.562 4.833 50 70 JJIARN COc1cc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000217690873 569881082 /nfs/dbraw/zinc/88/10/82/569881082.db2.gz SPGZQAWGSDGTOG-NRFANRHFSA-N 0 0 474.509 4.601 50 70 JJIARN CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000217722117 569881115 /nfs/dbraw/zinc/88/11/15/569881115.db2.gz OWQUBZZYSWTXKT-LZECLLPCSA-N 0 0 478.907 4.584 50 70 JJIARN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCSc1ccccc1)C(=O)OC2 ZINC000217885728 569882024 /nfs/dbraw/zinc/88/20/24/569882024.db2.gz OGIBNGPXKQGOKR-CXUHLZMHSA-N 0 0 455.576 4.557 50 70 JJIARN COc1ccc(CCOc2cc([C@@H]3CC(=O)Oc4ccc(C(C)=O)c(O)c43)ccc2OC)cc1 ZINC000217893860 569882033 /nfs/dbraw/zinc/88/20/33/569882033.db2.gz ZLWHRJDSGHPUQU-NRFANRHFSA-N 0 0 462.498 4.675 50 70 JJIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1ccc2[nH]cnc2c1 ZINC000217900310 569882078 /nfs/dbraw/zinc/88/20/78/569882078.db2.gz YCVOLKCFCMHELK-SANMLTNESA-N 0 0 479.540 4.877 50 70 JJIARN COc1cccc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)c1OCCc1ccc2c(c1)CCO2 ZINC000218012757 569882433 /nfs/dbraw/zinc/88/24/33/569882433.db2.gz BHFNLSYBPLBKPW-NRFANRHFSA-N 0 0 474.509 4.601 50 70 JJIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2cc(F)c(F)c(F)c2)o1 ZINC000218347999 569883314 /nfs/dbraw/zinc/88/33/14/569883314.db2.gz CQMYPSAVRVMIBU-KRWDZBQOSA-N 0 0 482.458 4.659 50 70 JJIARN COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1cccc2cccnc21 ZINC000218426643 569883372 /nfs/dbraw/zinc/88/33/72/569883372.db2.gz XNMDGVHKOKGGOR-OAQYLSRUSA-N 0 0 471.557 4.641 50 70 JJIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc(O)c(Cl)c2)o1 ZINC000217610885 569880557 /nfs/dbraw/zinc/88/05/57/569880557.db2.gz DCSWHNGAUHEOJL-SFHVURJKSA-N 0 0 478.932 4.601 50 70 JJIARN COc1ccc([C@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000217618176 569880600 /nfs/dbraw/zinc/88/06/00/569880600.db2.gz MNXMDXNVECQGRU-OAQYLSRUSA-N 0 0 474.509 4.601 50 70 JJIARN O=C1C[C@@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(=O)oc3ccccc3c2O1 ZINC000217669693 569880972 /nfs/dbraw/zinc/88/09/72/569880972.db2.gz WARCUVBVMQMQPQ-QFIPXVFZSA-N 0 0 454.478 4.790 50 70 JJIARN COc1ccc(CNC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)cc1 ZINC000217803057 569881735 /nfs/dbraw/zinc/88/17/35/569881735.db2.gz MQZVIJPYCORPHS-MHZLTWQESA-N 0 0 483.568 4.687 50 70 JJIARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)c(OC)c1OC ZINC000217940149 569882229 /nfs/dbraw/zinc/88/22/29/569882229.db2.gz ZYQQGJGUCJQVCU-QGZVFWFLSA-N 0 0 452.503 4.822 50 70 JJIARN COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1OC ZINC000217973641 569882307 /nfs/dbraw/zinc/88/23/07/569882307.db2.gz GJDWDBZAWZNTBQ-KRWDZBQOSA-N 0 0 452.503 4.822 50 70 JJIARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCC[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000218242546 569883165 /nfs/dbraw/zinc/88/31/65/569883165.db2.gz FMSILIQKQXXHGV-QPPBQGQZSA-N 0 0 493.966 4.648 50 70 JJIARN COc1ccc(C(=O)c2cc3cccnc3s2)cc1NC(=O)c1cncc(Br)c1 ZINC000218264873 569883167 /nfs/dbraw/zinc/88/31/67/569883167.db2.gz AHVLKAOAKZOWSB-UHFFFAOYSA-N 0 0 468.332 4.946 50 70 JJIARN COC(=O)C[C@H](c1c(=O)[nH][nH]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1cc(F)c(F)c(F)c1 ZINC000218268374 569883184 /nfs/dbraw/zinc/88/31/84/569883184.db2.gz FWGPKCAYDRSYGO-INIZCTEOSA-N 0 0 474.479 4.510 50 70 JJIARN Cc1nc2sc([C@H](c3ccccc3)[NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)c([O-])n2n1 ZINC000218332700 569883205 /nfs/dbraw/zinc/88/32/05/569883205.db2.gz FNYDFNNUNCQQKG-IBGZPJMESA-N 0 0 454.983 4.531 50 70 JJIARN COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)cc1 ZINC000217599254 569880391 /nfs/dbraw/zinc/88/03/91/569880391.db2.gz HBFWRKIYRKZNLT-AREMUKBSSA-N 0 0 497.551 4.787 50 70 JJIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2cccc(OC(F)F)c2)o1 ZINC000217751829 569881471 /nfs/dbraw/zinc/88/14/71/569881471.db2.gz DABFSIIETQJPGR-FQEVSTJZSA-N 0 0 494.494 4.843 50 70 JJIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccc3ncccc3c2)o1 ZINC000217823516 569881776 /nfs/dbraw/zinc/88/17/76/569881776.db2.gz FMKINMNJOQLNSI-JOCHJYFZSA-N 0 0 479.536 4.790 50 70 JJIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1cccc2ncccc21 ZINC000217879213 569882007 /nfs/dbraw/zinc/88/20/07/569882007.db2.gz GENKEQICKCLJIW-SANMLTNESA-N 0 0 462.509 4.769 50 70 JJIARN O=c1cc2c(c3oc(-c4ccc(O)cc4)cc(O)c1-3)[C@@H](c1cccc3cccnc31)CC(=O)O2 ZINC000217934976 569882208 /nfs/dbraw/zinc/88/22/08/569882208.db2.gz BLFYGQPGZJDRLG-GOSISDBHSA-N 0 0 451.434 4.860 50 70 JJIARN Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1cc3ccccc3n(CC(C)C)c1=O)CC(=O)O2 ZINC000217993298 569882349 /nfs/dbraw/zinc/88/23/49/569882349.db2.gz ATLSQFHRBVKLSP-QHCPKHFHSA-N 0 0 498.579 4.517 50 70 JJIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc(F)c(F)c2)o1 ZINC000218356921 569883291 /nfs/dbraw/zinc/88/32/91/569883291.db2.gz HGWXWPCZRSURGO-GOSISDBHSA-N 0 0 464.468 4.520 50 70 JJIARN CC(C)c1nc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]43)ccc2[nH]1 ZINC000217768077 569881414 /nfs/dbraw/zinc/88/14/14/569881414.db2.gz MMEFKWAEXBIEIV-AREMUKBSSA-N 0 0 479.540 4.830 50 70 JJIARN COc1cc(OC)c([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1OC ZINC000217973727 569882308 /nfs/dbraw/zinc/88/23/08/569882308.db2.gz GJDWDBZAWZNTBQ-QGZVFWFLSA-N 0 0 452.503 4.822 50 70 JJIARN COc1cccc([C@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)c1OCCc1ccccc1 ZINC000217999682 569882390 /nfs/dbraw/zinc/88/23/90/569882390.db2.gz IJMYMDPCKYOMMO-LJQANCHMSA-N 0 0 464.514 4.784 50 70 JJIARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc2c1OCCO2 ZINC000218085487 569882717 /nfs/dbraw/zinc/88/27/17/569882717.db2.gz AOEFKTCEXNOIQJ-KRWDZBQOSA-N 0 0 450.487 4.576 50 70 JJIARN COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1cccc2cccnc21 ZINC000218426543 569883355 /nfs/dbraw/zinc/88/33/55/569883355.db2.gz XNMDGVHKOKGGOR-NRFANRHFSA-N 0 0 471.557 4.641 50 70 JJIARN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nc(-c3ccccn3)cs1)C(=O)OC2 ZINC000217786626 569881582 /nfs/dbraw/zinc/88/15/82/569881582.db2.gz HTQFKPTWQLQKNH-VGOFMYFVSA-N 0 0 479.558 4.806 50 70 JJIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1ccc2[nH]cnc2c1 ZINC000217900224 569882064 /nfs/dbraw/zinc/88/20/64/569882064.db2.gz YCVOLKCFCMHELK-AREMUKBSSA-N 0 0 479.540 4.877 50 70 JJIARN COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)c(=O)c2c1 ZINC000218032158 569882455 /nfs/dbraw/zinc/88/24/55/569882455.db2.gz RWEWHLHFSQJFFI-QGZVFWFLSA-N 0 0 460.482 4.911 50 70 JJIARN CC(C)[C@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C ZINC000218351631 569883266 /nfs/dbraw/zinc/88/32/66/569883266.db2.gz YPYXNUCPJQMBAZ-VWLOTQADSA-N 0 0 474.609 4.796 50 70 JJIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc(F)c(F)c2)o1 ZINC000218357004 569883279 /nfs/dbraw/zinc/88/32/79/569883279.db2.gz HGWXWPCZRSURGO-SFHVURJKSA-N 0 0 464.468 4.520 50 70 JJIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccnc3ccccc32)o1 ZINC000217707663 569881187 /nfs/dbraw/zinc/88/11/87/569881187.db2.gz GBPZYEPZFCWMMH-JOCHJYFZSA-N 0 0 479.536 4.790 50 70 JJIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1cccc2[nH]ccc21 ZINC000218007598 569882448 /nfs/dbraw/zinc/88/24/48/569882448.db2.gz DSOGRRYYESWUFO-RUZDIDTESA-N 0 0 450.498 4.702 50 70 JJIARN COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CCSC)c1nc2ccccc2n1C ZINC000217629135 569880738 /nfs/dbraw/zinc/88/07/38/569880738.db2.gz LOXBVLHJIWDRPR-FQEVSTJZSA-N 0 0 479.602 4.540 50 70 JJIARN COc1cc([C@H]2CC(=O)Oc3c4ccccc4oc(=O)c32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000217753199 569881422 /nfs/dbraw/zinc/88/14/22/569881422.db2.gz GGQFMHJGIAQAJE-OAQYLSRUSA-N 0 0 484.504 4.799 50 70 JJIARN COc1ccc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)c2ccccc12 ZINC000218039678 569882539 /nfs/dbraw/zinc/88/25/39/569882539.db2.gz UIWISMVZRDXJFH-QHCPKHFHSA-N 0 0 455.510 4.708 50 70 JJIARN COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)c(=O)[nH]c2c1 ZINC000218070990 569882632 /nfs/dbraw/zinc/88/26/32/569882632.db2.gz YDXQPQDWPUTPEY-SFHVURJKSA-N 0 0 459.498 4.646 50 70 JJIARN COc1ccc(C(=O)c2cc3cccnc3s2)cc1NC(=O)Cn1cnc(Cl)c1Cl ZINC000218242719 569883181 /nfs/dbraw/zinc/88/31/81/569883181.db2.gz FQPIUBGOIIRYJJ-UHFFFAOYSA-N 0 0 461.330 4.678 50 70 JJIARN COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4ccc(C(C)=O)c(O)c43)cc2OC)cc1 ZINC000217655262 569880857 /nfs/dbraw/zinc/88/08/57/569880857.db2.gz AYIWJRQINJCOEN-NRFANRHFSA-N 0 0 462.498 4.675 50 70 JJIARN COc1ccc2cc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]43)cnc2c1 ZINC000217744271 569881369 /nfs/dbraw/zinc/88/13/69/569881369.db2.gz IXQWCAKSEPIGRS-MHZLTWQESA-N 0 0 492.535 4.777 50 70 JJIARN COc1cc([C@@H]2CC(=O)Oc3c4ccccc4oc(=O)c32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000217753129 569881437 /nfs/dbraw/zinc/88/14/37/569881437.db2.gz GGQFMHJGIAQAJE-NRFANRHFSA-N 0 0 484.504 4.799 50 70 JJIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NCCC(C)C)[C@H]21 ZINC000217781826 569881513 /nfs/dbraw/zinc/88/15/13/569881513.db2.gz IZEGONZEBRPILO-SANMLTNESA-N 0 0 493.604 4.541 50 70 JJIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc(Cl)cc2)o1 ZINC000217833723 569881772 /nfs/dbraw/zinc/88/17/72/569881772.db2.gz NRHSSOMRDAGKNE-FQEVSTJZSA-N 0 0 462.933 4.895 50 70 JJIARN O=c1cc2c(c3oc(-c4ccc(O)cc4)cc(O)c1-3)[C@H](c1cccc3cccnc31)CC(=O)O2 ZINC000217934903 569882115 /nfs/dbraw/zinc/88/21/15/569882115.db2.gz BLFYGQPGZJDRLG-SFHVURJKSA-N 0 0 451.434 4.860 50 70 JJIARN Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCCC[C@H]4c4cccnc4)c12)OC(C)(C)CC3 ZINC000218077124 569882642 /nfs/dbraw/zinc/88/26/42/569882642.db2.gz YQNLDRRRXPYZBD-FQEVSTJZSA-N 0 0 462.546 4.733 50 70 JJIARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc2c1OCCO2 ZINC000218085574 569882749 /nfs/dbraw/zinc/88/27/49/569882749.db2.gz AOEFKTCEXNOIQJ-QGZVFWFLSA-N 0 0 450.487 4.576 50 70 JJIARN COC(=O)C[C@@H](c1c(=O)[nH][nH]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1cccc(OC(F)F)c1 ZINC000218236697 569883063 /nfs/dbraw/zinc/88/30/63/569883063.db2.gz IQWIUHKJBZIIFQ-LJQANCHMSA-N 0 0 486.515 4.694 50 70 JJIARN COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4ccc(C(C)=O)c(O)c43)cc2OC)cc1 ZINC000217655353 569880927 /nfs/dbraw/zinc/88/09/27/569880927.db2.gz AYIWJRQINJCOEN-OAQYLSRUSA-N 0 0 462.498 4.675 50 70 JJIARN COc1cc([C@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000217690976 569881057 /nfs/dbraw/zinc/88/10/57/569881057.db2.gz SPGZQAWGSDGTOG-OAQYLSRUSA-N 0 0 474.509 4.601 50 70 JJIARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)C2CCCCC2)o1 ZINC000217726402 569881209 /nfs/dbraw/zinc/88/12/09/569881209.db2.gz XDDGWRDILVMIGC-OAQYLSRUSA-N 0 0 464.562 4.612 50 70 JJIARN COc1ccc(CCNC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)cc1 ZINC000217771359 569881480 /nfs/dbraw/zinc/88/14/80/569881480.db2.gz KIIZXHGRSPIASF-NDEPHWFRSA-N 0 0 497.595 4.729 50 70 JJIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCCc1ccccc1 ZINC000217878211 569881975 /nfs/dbraw/zinc/88/19/75/569881975.db2.gz NNFCZIZKPFVXKW-HHHXNRCGSA-N 0 0 467.569 4.721 50 70 JJIARN Cc1nc2sc([C@@H](c3ccccc3)[NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)c([O-])n2n1 ZINC000218332615 569883242 /nfs/dbraw/zinc/88/32/42/569883242.db2.gz FNYDFNNUNCQQKG-LJQANCHMSA-N 0 0 454.983 4.531 50 70 JJIARN COCCn1ccc2c1cccc2NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O ZINC000217680191 569880986 /nfs/dbraw/zinc/88/09/86/569880986.db2.gz KIXFXJQWKCVCKW-CAOOACKPSA-N 0 0 492.572 4.888 50 70 JJIARN O=c1cc2c(c3oc(-c4ccc(O)cc4)cc(O)c1-3)[C@@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000217731978 569881253 /nfs/dbraw/zinc/88/12/53/569881253.db2.gz YEOYICWYGKLYJZ-GOSISDBHSA-N 0 0 451.434 4.860 50 70 JJIARN CC(C)c1nc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]43)ccc2[nH]1 ZINC000217768165 569881434 /nfs/dbraw/zinc/88/14/34/569881434.db2.gz MMEFKWAEXBIEIV-SANMLTNESA-N 0 0 479.540 4.830 50 70 JJIARN COc1ccc([C@@H]2CCCN2C(=O)Cn2ccc3c2cccc3NS(C)(=O)=O)c2ccccc12 ZINC000217774500 569881487 /nfs/dbraw/zinc/88/14/87/569881487.db2.gz XXDPTWBSFKHFOQ-DEOSSOPVSA-N 0 0 477.586 4.538 50 70 JJIARN COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)C1=Cc2ccccc2OC1 ZINC000217769194 569881503 /nfs/dbraw/zinc/88/15/03/569881503.db2.gz JJZDEILNQUGGRY-OAQYLSRUSA-N 0 0 474.557 4.520 50 70 JJIARN COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@@H](c2cccc3cccnc32)CC(=O)O4)cc1O ZINC000217783938 569881506 /nfs/dbraw/zinc/88/15/06/569881506.db2.gz CCVBEBSRTYJLRR-QGZVFWFLSA-N 0 0 481.460 4.869 50 70 JJIARN COc1ccc([C@H]2CCCN2C(=O)Cn2ccc3c2cccc3NS(C)(=O)=O)c2ccccc12 ZINC000217774556 569881536 /nfs/dbraw/zinc/88/15/36/569881536.db2.gz XXDPTWBSFKHFOQ-XMMPIXPASA-N 0 0 477.586 4.538 50 70 JJIARN COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1ccnc2ccccc21 ZINC000217810229 569881695 /nfs/dbraw/zinc/88/16/95/569881695.db2.gz YJUVKQFJZQMWFA-NRFANRHFSA-N 0 0 471.557 4.641 50 70 JJIARN COc1ccc(CCOc2cc([C@H]3CC(=O)Oc4ccc(C(C)=O)c(O)c43)ccc2OC)cc1 ZINC000217893927 569882085 /nfs/dbraw/zinc/88/20/85/569882085.db2.gz ZLWHRJDSGHPUQU-OAQYLSRUSA-N 0 0 462.498 4.675 50 70 JJIARN COc1ccc([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)c2ccccc12 ZINC000218039752 569882512 /nfs/dbraw/zinc/88/25/12/569882512.db2.gz UIWISMVZRDXJFH-HSZRJFAPSA-N 0 0 455.510 4.708 50 70 JJIARN COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217729659 569881217 /nfs/dbraw/zinc/88/12/17/569881217.db2.gz MZOPQVARNOCCKZ-XMMPIXPASA-N 0 0 487.552 4.667 50 70 JJIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCCc1ccccc1 ZINC000217878297 569881976 /nfs/dbraw/zinc/88/19/76/569881976.db2.gz NNFCZIZKPFVXKW-MHZLTWQESA-N 0 0 467.569 4.721 50 70 JJIARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)c(OC)c1OC ZINC000217940064 569882164 /nfs/dbraw/zinc/88/21/64/569882164.db2.gz ZYQQGJGUCJQVCU-KRWDZBQOSA-N 0 0 452.503 4.822 50 70 JJIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1cccc2[nH]ccc21 ZINC000218007661 569882431 /nfs/dbraw/zinc/88/24/31/569882431.db2.gz DSOGRRYYESWUFO-VWLOTQADSA-N 0 0 450.498 4.702 50 70 JJIARN COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)c(=O)[nH]c2c1 ZINC000218071073 569882654 /nfs/dbraw/zinc/88/26/54/569882654.db2.gz YDXQPQDWPUTPEY-GOSISDBHSA-N 0 0 459.498 4.646 50 70 JJIARN COC(=O)C[C@@H](c1c(=O)[nH][nH]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1cc(F)c(F)c(F)c1 ZINC000218268307 569883128 /nfs/dbraw/zinc/88/31/28/569883128.db2.gz FWGPKCAYDRSYGO-MRXNPFEDSA-N 0 0 474.479 4.510 50 70 JJIARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCC[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000218242489 569883168 /nfs/dbraw/zinc/88/31/68/569883168.db2.gz FMSILIQKQXXHGV-URXFXBBRSA-N 0 0 493.966 4.648 50 70 JJIARN COc1ccc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000217618091 569880587 /nfs/dbraw/zinc/88/05/87/569880587.db2.gz MNXMDXNVECQGRU-NRFANRHFSA-N 0 0 474.509 4.601 50 70 JJIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1ccc2cc[nH]c2c1 ZINC000217795882 569881594 /nfs/dbraw/zinc/88/15/94/569881594.db2.gz YTKFRRBQLADOJD-VWLOTQADSA-N 0 0 450.498 4.702 50 70 JJIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc(Cl)cc2)o1 ZINC000217833783 569881798 /nfs/dbraw/zinc/88/17/98/569881798.db2.gz NRHSSOMRDAGKNE-HXUWFJFHSA-N 0 0 462.933 4.895 50 70 JJIARN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1c(C)nn(C(C)C)c1C)C(=O)OC2 ZINC000217844824 569881842 /nfs/dbraw/zinc/88/18/42/569881842.db2.gz AXEPABHDHCXFCC-RIYZIHGNSA-N 0 0 455.555 4.682 50 70 JJIARN COc1c2c(c(C)c(OC)c1C/C=C(\C)CCC(=O)Nc1cccc(C(C)=O)c1)COC2=O ZINC000217883424 569881979 /nfs/dbraw/zinc/88/19/79/569881979.db2.gz UFTLMXFKBTUSCB-OQLLNIDSSA-N 0 0 451.519 4.793 50 70 JJIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1cccc2ncccc21 ZINC000217879118 569881982 /nfs/dbraw/zinc/88/19/82/569881982.db2.gz GENKEQICKCLJIW-AREMUKBSSA-N 0 0 462.509 4.769 50 70 JJIARN CSc1ccc([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)cc1 ZINC000217884050 569882014 /nfs/dbraw/zinc/88/20/14/569882014.db2.gz XMKYMTPNVVNCTJ-OAQYLSRUSA-N 0 0 474.582 4.964 50 70 JJIARN Cc1cc(=O)oc2cc(OCC(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)c(Cl)cc12 ZINC000217904916 569882063 /nfs/dbraw/zinc/88/20/63/569882063.db2.gz OQGKSRLJCYWTAO-QHCPKHFHSA-N 0 0 453.926 4.534 50 70 JJIARN CC(C)C[C@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C ZINC000218124491 569882811 /nfs/dbraw/zinc/88/28/11/569882811.db2.gz DWZMGEMESSTJMH-QHCPKHFHSA-N 0 0 459.594 4.747 50 70 JJIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc(O)c(Cl)c2)o1 ZINC000217610798 569880579 /nfs/dbraw/zinc/88/05/79/569880579.db2.gz DCSWHNGAUHEOJL-GOSISDBHSA-N 0 0 478.932 4.601 50 70 JJIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccnc3ccccc32)o1 ZINC000217707755 569881127 /nfs/dbraw/zinc/88/11/27/569881127.db2.gz GBPZYEPZFCWMMH-QFIPXVFZSA-N 0 0 479.536 4.790 50 70 JJIARN COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217729740 569881246 /nfs/dbraw/zinc/88/12/46/569881246.db2.gz MZOPQVARNOCCKZ-DEOSSOPVSA-N 0 0 487.552 4.667 50 70 JJIARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)C2CCCCC2)o1 ZINC000217726480 569881262 /nfs/dbraw/zinc/88/12/62/569881262.db2.gz XDDGWRDILVMIGC-NRFANRHFSA-N 0 0 464.562 4.612 50 70 JJIARN COc1ccc(CNC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)cc1 ZINC000217802977 569881709 /nfs/dbraw/zinc/88/17/09/569881709.db2.gz MQZVIJPYCORPHS-HHHXNRCGSA-N 0 0 483.568 4.687 50 70 JJIARN CC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](C)C(=O)c1ccc(Br)cc1 ZINC000217561421 569880341 /nfs/dbraw/zinc/88/03/41/569880341.db2.gz RBORSJQUIAOABA-APEXYLGGSA-N 0 0 480.152 4.938 50 70 JJIARN COc1c2c(c(C)c(OC)c1C/C=C(\C)CCC(=O)NCCSc1ccccc1)COC2=O ZINC000217597201 569880421 /nfs/dbraw/zinc/88/04/21/569880421.db2.gz FERNKIFYLSPOMU-LICLKQGHSA-N 0 0 469.603 4.860 50 70 JJIARN O=C1C[C@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(=O)oc3ccccc3c2O1 ZINC000217669778 569880999 /nfs/dbraw/zinc/88/09/99/569880999.db2.gz WARCUVBVMQMQPQ-JOCHJYFZSA-N 0 0 454.478 4.790 50 70 JJIARN CC(=O)Nc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)cc1 ZINC000217859457 569881927 /nfs/dbraw/zinc/88/19/27/569881927.db2.gz GMVFYIQPWMVUFW-HHHXNRCGSA-N 0 0 496.567 4.959 50 70 JJIARN Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1cc3ccccc3n(CC(C)C)c1=O)CC(=O)O2 ZINC000217993376 569882356 /nfs/dbraw/zinc/88/23/56/569882356.db2.gz ATLSQFHRBVKLSP-HSZRJFAPSA-N 0 0 498.579 4.517 50 70 JJIARN COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)c(=O)c2c1 ZINC000218032087 569882464 /nfs/dbraw/zinc/88/24/64/569882464.db2.gz RWEWHLHFSQJFFI-KRWDZBQOSA-N 0 0 460.482 4.911 50 70 JJIARN COC(=O)C[C@H](c1c(=O)[nH][nH]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1cccc(OC(F)F)c1 ZINC000218236770 569883093 /nfs/dbraw/zinc/88/30/93/569883093.db2.gz IQWIUHKJBZIIFQ-IBGZPJMESA-N 0 0 486.515 4.694 50 70 JJIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2cc(F)c(F)c(F)c2)o1 ZINC000218347914 569883269 /nfs/dbraw/zinc/88/32/69/569883269.db2.gz CQMYPSAVRVMIBU-QGZVFWFLSA-N 0 0 482.458 4.659 50 70 JJIARN COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)cc1 ZINC000217599338 569880422 /nfs/dbraw/zinc/88/04/22/569880422.db2.gz HBFWRKIYRKZNLT-SANMLTNESA-N 0 0 497.551 4.787 50 70 JJIARN COc1ccc2cc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]43)cnc2c1 ZINC000217744181 569881291 /nfs/dbraw/zinc/88/12/91/569881291.db2.gz IXQWCAKSEPIGRS-HHHXNRCGSA-N 0 0 492.535 4.777 50 70 JJIARN COc1ccc(CCNC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)cc1 ZINC000217771270 569881489 /nfs/dbraw/zinc/88/14/89/569881489.db2.gz KIIZXHGRSPIASF-MUUNZHRXSA-N 0 0 497.595 4.729 50 70 JJIARN COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)C1=Cc2ccccc2OC1 ZINC000217769284 569881509 /nfs/dbraw/zinc/88/15/09/569881509.db2.gz JJZDEILNQUGGRY-NRFANRHFSA-N 0 0 474.557 4.520 50 70 JJIARN CC(=O)Nc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)cc1 ZINC000217859505 569881958 /nfs/dbraw/zinc/88/19/58/569881958.db2.gz GMVFYIQPWMVUFW-MHZLTWQESA-N 0 0 496.567 4.959 50 70 JJIARN CSc1ccc([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)cc1 ZINC000217883977 569881993 /nfs/dbraw/zinc/88/19/93/569881993.db2.gz XMKYMTPNVVNCTJ-NRFANRHFSA-N 0 0 474.582 4.964 50 70 JJIARN