smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1nc(SC(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)[O-])n[n-]1 ZINC000408630546 556001445 /nfs/dbraw/zinc/00/14/45/556001445.db2.gz BKSHAUFEINNEIS-UVTDQMKNSA-N -2 3 427.511 4.596 40 0 IJABHL CCc1nc(SC(=Cc2ccc(-c3ccc(C)cc3Br)o2)C(=O)[O-])n[n-]1 ZINC000408631820 556003226 /nfs/dbraw/zinc/00/32/26/556003226.db2.gz LXOKCRBGPBPVAZ-DHDCSXOGSA-N -2 3 434.315 4.916 40 0 IJABHL Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1 ZINC000409137791 556970109 /nfs/dbraw/zinc/97/01/09/556970109.db2.gz YWLIBZTXEWYJGW-UHFFFAOYSA-N -2 3 444.578 4.522 40 0 IJABHL CCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408633486 556008276 /nfs/dbraw/zinc/00/82/76/556008276.db2.gz YZWPXZBPLCAVJS-WQRHYEAKSA-N -2 3 445.928 4.826 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408633525 556008328 /nfs/dbraw/zinc/00/83/28/556008328.db2.gz ZHPXKXCZLCFTIA-UNOMPAQXSA-N -2 3 443.500 4.702 40 0 IJABHL Cc1[n-][nH]c(=O)c1C(c1cn(Cc2ccccc2C)c2ccccc12)c1c(C)[n-][nH]c1=O ZINC000014134643 557422634 /nfs/dbraw/zinc/42/26/34/557422634.db2.gz AGJCTKWTZDSWOY-UHFFFAOYSA-N -2 3 427.508 4.652 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(OC)cc3)cc2)C(=O)[O-])n[n-]1 ZINC000408630562 556001423 /nfs/dbraw/zinc/00/14/23/556001423.db2.gz BUHVJGPTHSUQQE-UYRXBGFRSA-N -2 3 425.510 4.563 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(-c3cccc(Br)c3)o2)C(=O)[O-])n[n-]1 ZINC000408632602 556006735 /nfs/dbraw/zinc/00/67/35/556006735.db2.gz RTUUKVFAUAQTHH-GDNBJRDFSA-N -2 3 434.315 4.998 40 0 IJABHL COc1ccc([C@H]2c3c([n-]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751005 568788970 /nfs/dbraw/zinc/78/89/70/568788970.db2.gz AOFVNEWOAJMCCZ-DEOSSOPVSA-N -2 3 439.471 4.842 40 0 IJABHL COc1ccc([C@H]2c3c(n[n-]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751005 568788971 /nfs/dbraw/zinc/78/89/71/568788971.db2.gz AOFVNEWOAJMCCZ-DEOSSOPVSA-N -2 3 439.471 4.842 40 0 IJABHL CCc1nc(SC(=Cc2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408630805 556001678 /nfs/dbraw/zinc/00/16/78/556001678.db2.gz CUQOLGBUKOLZKA-BOPFTXTBSA-N -2 3 445.928 4.826 40 0 IJABHL O=S(=O)([N-]c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc2ccccc2c1 ZINC000015239956 556513363 /nfs/dbraw/zinc/51/33/63/556513363.db2.gz UBRIWHDIEOPVSX-UHFFFAOYSA-N -2 3 449.372 4.953 40 0 IJABHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2cccc(F)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679117 568794348 /nfs/dbraw/zinc/79/43/48/568794348.db2.gz MJTZAJJWMYRBFU-HSZRJFAPSA-N -2 3 427.435 4.972 40 0 IJABHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2cccc(F)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679117 568794351 /nfs/dbraw/zinc/79/43/51/568794351.db2.gz MJTZAJJWMYRBFU-HSZRJFAPSA-N -2 3 427.435 4.972 40 0 IJABHL CCc1nc(SC(=Cc2ccc(Sc3nc4ccccc4s3)o2)C(=O)[O-])n[n-]1 ZINC000408631205 556002670 /nfs/dbraw/zinc/00/26/70/556002670.db2.gz GBRRGYPEYWYKRX-LCYFTJDESA-N -2 3 430.536 4.939 40 0 IJABHL COc1ccc([C@@H]2c3c([n-]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751006 568788939 /nfs/dbraw/zinc/78/89/39/568788939.db2.gz AOFVNEWOAJMCCZ-XMMPIXPASA-N -2 3 439.471 4.842 40 0 IJABHL COc1ccc([C@@H]2c3c(n[n-]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751006 568788940 /nfs/dbraw/zinc/78/89/40/568788940.db2.gz AOFVNEWOAJMCCZ-XMMPIXPASA-N -2 3 439.471 4.842 40 0 IJABHL CCCc1nc(SC(=Cc2cc(Br)ccc2OC(C)C)C(=O)[O-])n[n-]1 ZINC000408632160 556005343 /nfs/dbraw/zinc/00/53/43/556005343.db2.gz OEIJMKOTEAXBQT-NTEUORMPSA-N -2 3 426.336 4.525 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408632850 556005000 /nfs/dbraw/zinc/00/50/00/556005000.db2.gz UFBUPKWVEKZUFW-UYRXBGFRSA-N -2 3 425.510 4.563 40 0 IJABHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)c1 ZINC000223756596 557509721 /nfs/dbraw/zinc/50/97/21/557509721.db2.gz HRCGLSKUFMVQHL-UHFFFAOYSA-N -2 3 444.578 4.522 40 0 IJABHL Cc1[n-][nH]c(=O)c1C(c1cn(Cc2ccc(C)cc2)c2ccccc12)c1c(C)[n-][nH]c1=O ZINC000014134641 557422789 /nfs/dbraw/zinc/42/27/89/557422789.db2.gz FGSOVAPHUWCSIQ-UHFFFAOYSA-N -2 3 427.508 4.652 40 0 IJABHL Cc1ccc([N-]c2nnc(CSc3ccc(Cl)cc3)s2)c(S(=O)(=O)[O-])c1 ZINC000001587180 555704537 /nfs/dbraw/zinc/70/45/37/555704537.db2.gz LFAIDABUOLWUEQ-UHFFFAOYSA-N -2 3 427.960 4.783 40 0 IJABHL COc1ccc([C@@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009679087 557192398 /nfs/dbraw/zinc/19/23/98/557192398.db2.gz UHDGXDIUQFQCHC-HSZRJFAPSA-N -2 3 425.444 4.533 40 0 IJABHL COc1ccc([C@@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009679087 557192406 /nfs/dbraw/zinc/19/24/06/557192406.db2.gz UHDGXDIUQFQCHC-HSZRJFAPSA-N -2 3 425.444 4.533 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])n[n-]1 ZINC000408630829 556001768 /nfs/dbraw/zinc/00/17/68/556001768.db2.gz DAJRMUCUKPOXLK-DHDCSXOGSA-N -3 3 433.873 4.587 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])n[n-]1 ZINC000408631190 556002640 /nfs/dbraw/zinc/00/26/40/556002640.db2.gz FTTGTWFPMDCHFV-DHDCSXOGSA-N -3 3 433.873 4.587 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)C(=O)[O-])n[n-]1 ZINC000408631807 556003353 /nfs/dbraw/zinc/00/33/53/556003353.db2.gz LUYYOCXBCWUOFB-YBEGLDIGSA-N -2 3 447.900 4.675 40 0 IJABHL CCCc1nc(SC(=Cc2cccn2-c2ccc(Br)cc2)C(=O)[O-])n[n-]1 ZINC000408632210 556005340 /nfs/dbraw/zinc/00/53/40/556005340.db2.gz ORZYFACLZBQOEF-PTNGSMBKSA-N -2 3 433.331 4.528 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408633069 556007285 /nfs/dbraw/zinc/00/72/85/556007285.db2.gz VRGUCEXVZQJMTF-MOSHPQCFSA-N -2 3 439.537 4.871 40 0 IJABHL O=P([O-])([O-])[C@@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000027987250 568819448 /nfs/dbraw/zinc/81/94/48/568819448.db2.gz ZBFIECHQJCYUBK-OAQYLSRUSA-N -2 3 425.450 4.567 40 0 IJABHL Cc1ccc(-c2n[n-]c3c2[C@H](c2ccc(O)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147357 555892369 /nfs/dbraw/zinc/89/23/69/555892369.db2.gz ZSLWDTUWBYOFPY-QHCPKHFHSA-N -2 3 425.444 4.539 40 0 IJABHL Cc1ccc(-c2[n-]nc3c2[C@H](c2ccc(O)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147357 555892373 /nfs/dbraw/zinc/89/23/73/555892373.db2.gz ZSLWDTUWBYOFPY-QHCPKHFHSA-N -2 3 425.444 4.539 40 0 IJABHL CCc1nc(SC(=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408630567 556001385 /nfs/dbraw/zinc/00/13/85/556001385.db2.gz BWOPJEAPASFWJG-WQRHYEAKSA-N -2 3 445.928 4.826 40 0 IJABHL Cc1sc2nc(-c3cc(Br)cc(Br)c3[O-])[n-]c(=O)c2c1C ZINC000408735669 556202633 /nfs/dbraw/zinc/20/26/33/556202633.db2.gz VXRHKQZWXIWRGH-UHFFFAOYSA-N -2 3 430.121 4.911 40 0 IJABHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)c1 ZINC000223756384 557509738 /nfs/dbraw/zinc/50/97/38/557509738.db2.gz HKABNFNFOWMIEK-UHFFFAOYSA-N -2 3 444.578 4.522 40 0 IJABHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccc(O)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147356 555892339 /nfs/dbraw/zinc/89/23/39/555892339.db2.gz ZSLWDTUWBYOFPY-HSZRJFAPSA-N -2 3 425.444 4.539 40 0 IJABHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccc(O)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147356 555892342 /nfs/dbraw/zinc/89/23/42/555892342.db2.gz ZSLWDTUWBYOFPY-HSZRJFAPSA-N -2 3 425.444 4.539 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)[O-])n[n-]1 ZINC000408631224 556002905 /nfs/dbraw/zinc/00/29/05/556002905.db2.gz GJSNGLSBHHZCSO-GDNBJRDFSA-N -2 3 434.315 4.998 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(OCc3ccccc3)c(OCC)c2)C(=O)[O-])n[n-]1 ZINC000408632163 556005310 /nfs/dbraw/zinc/00/53/10/556005310.db2.gz OGVMUMMFLYETSZ-ZHZULCJRSA-N -2 3 439.537 4.953 40 0 IJABHL CCCc1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)[O-])n[n-]1 ZINC000408633548 556008564 /nfs/dbraw/zinc/00/85/64/556008564.db2.gz ZYPQRQYJQJWTGT-DHDCSXOGSA-N -3 3 433.873 4.587 40 0 IJABHL Cc1[n-][nH]c(=O)c1C(c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1c(C)[n-][nH]c1=O ZINC000014134639 557422645 /nfs/dbraw/zinc/42/26/45/557422645.db2.gz HOHFVYMEWUBPLH-UHFFFAOYSA-N -2 3 447.926 4.997 40 0 IJABHL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)ccc2[O-])C(=O)[O-])o1 ZINC000408632903 556005316 /nfs/dbraw/zinc/00/53/16/556005316.db2.gz KZFZBMUONWFLCH-CHHVJCJISA-N -2 3 439.276 4.975 40 0 IJABHL COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Cl)c1[O-] ZINC000408633352 556007501 /nfs/dbraw/zinc/00/75/01/556007501.db2.gz KBHIYHANMZWJDJ-ZSOIEALJSA-N -2 3 439.276 4.975 40 0 IJABHL O=C([O-])COc1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)cc1Br ZINC000409002508 556914789 /nfs/dbraw/zinc/91/47/89/556914789.db2.gz OAIQYDSNYHMRLT-UHFFFAOYSA-N -2 3 449.326 4.559 40 0 IJABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc3oc(-c4ccccc4)c(C(=O)[O-])c3c2)cc1 ZINC000011615810 557211955 /nfs/dbraw/zinc/21/19/55/557211955.db2.gz BTHONMYMTUQBBT-UHFFFAOYSA-N -2 3 437.473 4.998 40 0 IJABHL Cc1sc2nc(-c3cc(Br)c([O-])c(Br)c3)[n-]c(=O)c2c1C ZINC000408735944 556202702 /nfs/dbraw/zinc/20/27/02/556202702.db2.gz ZTJUZGBOVFUSQU-UHFFFAOYSA-N -2 3 430.121 4.911 40 0 IJABHL CC(C)=CCC/C(C)=C/Cc1ccc([O-])c(C(=O)c2c([O-])cc(C=O)cc2C(=O)[O-])c1[O-] ZINC000031168276 291387845 /nfs/dbraw/zinc/38/78/45/291387845.db2.gz HTPFCQBRMHUAEU-VIZOYTHASA-N -4 3 438.476 4.780 40 0 biogenic,in-vitro IJABHL CCCc1nc(SC(=Cc2ccc(OCc3ccccc3F)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408631867 556003620 /nfs/dbraw/zinc/00/36/20/556003620.db2.gz MLTAHJXBEHOXRP-UNOMPAQXSA-N -2 3 443.500 4.702 40 0 IJABHL CCOc1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408633444 556007863 /nfs/dbraw/zinc/00/78/63/556007863.db2.gz YLPAEJNMJFXOLL-UNOMPAQXSA-N -2 3 443.500 4.702 40 0 IJABHL CCOc1cc(-c2nc3ccccc3c(=O)[n-]2)c(Br)c(Br)c1[O-] ZINC000409264476 557038455 /nfs/dbraw/zinc/03/84/55/557038455.db2.gz FZAMBPJNTOCYQW-UHFFFAOYSA-N -2 3 440.091 4.632 40 0 IJABHL CCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)[O-])n[n-]1 ZINC000408633136 556007568 /nfs/dbraw/zinc/00/75/68/556007568.db2.gz WHUBFGLBMQQIRL-YVLHZVERSA-N -2 3 433.892 4.956 40 0 IJABHL COc1ccc([C@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009679088 557192421 /nfs/dbraw/zinc/19/24/21/557192421.db2.gz UHDGXDIUQFQCHC-QHCPKHFHSA-N -2 3 425.444 4.533 40 0 IJABHL COc1ccc([C@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009679088 557192425 /nfs/dbraw/zinc/19/24/25/557192425.db2.gz UHDGXDIUQFQCHC-QHCPKHFHSA-N -2 3 425.444 4.533 40 0 IJABHL Cc1cnc(NCCCNc2ncc(C)c(-c3ccccc3[O-])n2)nc1-c1ccccc1[O-] ZINC000001578290 555704019 /nfs/dbraw/zinc/70/40/19/555704019.db2.gz TYFKXVZJLHUXDY-UHFFFAOYSA-N -2 3 442.523 4.543 40 0 IJABHL CCOc1cc(Br)c(Br)c(-c2nc3ccccc3c(=O)[n-]2)c1[O-] ZINC000409273435 557043309 /nfs/dbraw/zinc/04/33/09/557043309.db2.gz XZIGLECPHWWHPG-UHFFFAOYSA-N -2 3 440.091 4.632 40 0 IJABHL O=P([O-])([O-])[C@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000027987255 568819398 /nfs/dbraw/zinc/81/93/98/568819398.db2.gz ZBFIECHQJCYUBK-NRFANRHFSA-N -2 3 425.450 4.567 40 0 IJABHL CCOc1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408631513 556003340 /nfs/dbraw/zinc/00/33/40/556003340.db2.gz JWWWWFWFIKGNHF-UYRXBGFRSA-N -2 3 425.510 4.563 40 0 IJABHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)c1 ZINC000223756524 557509643 /nfs/dbraw/zinc/50/96/43/557509643.db2.gz XYVUDMYOYLOCSQ-UHFFFAOYSA-N -2 3 444.578 4.522 40 0 IJABHL COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Cl)c1[O-] ZINC000408634813 556015211 /nfs/dbraw/zinc/01/52/11/556015211.db2.gz VBCNVRKTNXGWJP-ZSOIEALJSA-N -2 3 438.292 4.711 40 0 IJABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)c(C)c1 ZINC000223756717 557509622 /nfs/dbraw/zinc/50/96/22/557509622.db2.gz OCZNVIXSBZTOEA-UHFFFAOYSA-N -2 3 444.578 4.522 40 0 IJABHL Cc1ccc(-c2n[n-]c3c2[C@H](c2cccc(F)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679118 568794314 /nfs/dbraw/zinc/79/43/14/568794314.db2.gz MJTZAJJWMYRBFU-QHCPKHFHSA-N -2 3 427.435 4.972 40 0 IJABHL Cc1ccc(-c2[n-]nc3c2[C@H](c2cccc(F)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679118 568794315 /nfs/dbraw/zinc/79/43/15/568794315.db2.gz MJTZAJJWMYRBFU-QHCPKHFHSA-N -2 3 427.435 4.972 40 0 IJABHL