smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N+](=O)[O-])cc(C=C2SC(=S)[N-]C2=O)c1[O-] ZINC000003027614 406710312 /nfs/dbraw/zinc/71/03/12/406710312.db2.gz SJFFSUAUBAEMDD-FPYGCLRLSA-N -2 3 312.328 1.798 40 10 DDCBHL Nc1nc[n-]c2nc(N=Nc3ccc(S(=O)(=O)[O-])cc3)nc1-2 ZINC000104334452 295375290 /nfs/dbraw/zinc/37/52/90/295375290.db2.gz UODCGYAALBSTPF-ZCXUNETKSA-N -2 3 319.306 1.597 40 10 DDCBHL Nc1[n-]cnc2nc(N=Nc3ccc(S(=O)(=O)[O-])cc3)nc1-2 ZINC000104334452 295375291 /nfs/dbraw/zinc/37/52/91/295375291.db2.gz UODCGYAALBSTPF-ZCXUNETKSA-N -2 3 319.306 1.597 40 10 DDCBHL O=C([O-])[C@H]1c2cc([O-])c(O)cc2C(=O)O[C@@H]1c1ccncc1 ZINC000033414034 406961112 /nfs/dbraw/zinc/96/11/12/406961112.db2.gz DALFBILDPZZOTG-QWHCGFSZSA-N -2 3 301.254 1.573 40 10 DDCBHL O=C([O-])[C@H]1c2cc(O)c([O-])cc2C(=O)O[C@@H]1c1ccncc1 ZINC000033414034 406961116 /nfs/dbraw/zinc/96/11/16/406961116.db2.gz DALFBILDPZZOTG-QWHCGFSZSA-N -2 3 301.254 1.573 40 10 DDCBHL CCN1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)C(=O)[N-]C1=S ZINC000409392006 418812796 /nfs/dbraw/zinc/81/27/96/418812796.db2.gz MTFYECYEKUUGMC-VMPITWQZSA-N -2 3 310.762 1.692 40 10 DDCBHL C[C@@H](O)Cc1cc([O-])c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O ZINC000014819806 406877270 /nfs/dbraw/zinc/87/72/70/406877270.db2.gz LCYTUQNPPBLNJZ-SSDOTTSWSA-N -2 3 314.293 1.502 40 10 biogenic,in-vitro DDCBHL CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)S1 ZINC000409080557 418812306 /nfs/dbraw/zinc/81/23/06/418812306.db2.gz FGCZHFIMBVOLLH-WDZFZDKYSA-N -2 3 320.326 1.256 40 10 DDCBHL Nc1nc[n-]c2nc(N=Nc3ccc(S(=O)(=O)[O-])cc3)nc1-2 ZINC000004429882 295375471 /nfs/dbraw/zinc/37/54/71/295375471.db2.gz UODCGYAALBSTPF-ISLYRVAYSA-N -2 3 319.306 1.597 40 10 DDCBHL Nc1[n-]cnc2nc(N=Nc3ccc(S(=O)(=O)[O-])cc3)nc1-2 ZINC000004429882 295375473 /nfs/dbraw/zinc/37/54/73/295375473.db2.gz UODCGYAALBSTPF-ISLYRVAYSA-N -2 3 319.306 1.597 40 10 DDCBHL O=c1cc(-c2ccc([O-])cc2)oc2c(O)c([O-])c(O)c(O)c12 ZINC000004887558 181168380 /nfs/dbraw/zinc/16/83/80/181168380.db2.gz SPZXXUUDYMHBSG-UHFFFAOYSA-N -2 3 302.238 1.988 40 10 in-vitro DDCBHL O=C1c2c([O-])ccc(O)c2C(=O)c2c([N+](=O)[O-])ccc([O-])c21 ZINC000019832398 406886532 /nfs/dbraw/zinc/88/65/32/406886532.db2.gz PPXPCKBOIVQWQT-UHFFFAOYSA-N -2 3 301.210 1.487 40 10 DDCBHL O=C([O-])[C@H]1CN[C@@H](c2cc(Br)ccc2[O-])S1 ZINC000005630853 352114746 /nfs/dbraw/zinc/11/47/46/352114746.db2.gz XCCXTQUCIOYLPS-RKDXNWHRSA-N -2 3 304.165 1.943 40 10 DDCBHL O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000299839173 410641315 /nfs/dbraw/zinc/64/13/15/410641315.db2.gz QMSWBQJNRTWOMB-UHFFFAOYSA-N -2 3 317.153 1.613 40 10 DDCBHL O=C([O-])[C@H]1CN[C@H](c2cc(Br)ccc2[O-])S1 ZINC000005630857 352114607 /nfs/dbraw/zinc/11/46/07/352114607.db2.gz XCCXTQUCIOYLPS-BDAKNGLRSA-N -2 3 304.165 1.943 40 10 DDCBHL O=C([O-])[C@@H]1CN[C@H](c2cc(Br)ccc2[O-])S1 ZINC000005630860 352114645 /nfs/dbraw/zinc/11/46/45/352114645.db2.gz XCCXTQUCIOYLPS-IUCAKERBSA-N -2 3 304.165 1.943 40 10 DDCBHL O=C([O-])[C@H]1c2cc([O-])c(O)cc2C(=O)O[C@@H]1c1ccc(O)cc1 ZINC000033414018 406960792 /nfs/dbraw/zinc/96/07/92/406960792.db2.gz FXAOYTGQTQWGPR-UONOGXRCSA-N -2 3 316.265 1.883 40 10 DDCBHL O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc([O-])c21 ZINC000003875972 406718950 /nfs/dbraw/zinc/71/89/50/406718950.db2.gz CCQSBGJULPBARL-UHFFFAOYSA-N -2 3 320.278 1.120 40 10 DDCBHL O=C([O-])[C@@H]1CN[C@@H](c2cc(Br)ccc2[O-])S1 ZINC000005630854 352114416 /nfs/dbraw/zinc/11/44/16/352114416.db2.gz XCCXTQUCIOYLPS-DTWKUNHWSA-N -2 3 304.165 1.943 40 10 DDCBHL O=C([O-])[C@H]1c2cc([O-])c(O)cc2C(=O)O[C@@H]1c1cccnc1 ZINC000033414033 406960436 /nfs/dbraw/zinc/96/04/36/406960436.db2.gz CNDKTUNYLUWJDO-QWHCGFSZSA-N -2 3 301.254 1.573 40 10 DDCBHL O=C([O-])[C@H]1c2cc(O)c([O-])cc2C(=O)O[C@@H]1c1cccnc1 ZINC000033414033 406960438 /nfs/dbraw/zinc/96/04/38/406960438.db2.gz CNDKTUNYLUWJDO-QWHCGFSZSA-N -2 3 301.254 1.573 40 10 DDCBHL CCN(CC)c1ccc(N=Nc2c([O-])[nH]c(=O)[n-]c2=O)cc1 ZINC000100989571 407308712 /nfs/dbraw/zinc/30/87/12/407308712.db2.gz NYZLAYQSZVTQIV-ISLYRVAYSA-N -2 3 303.322 1.351 40 10 DDCBHL O=C([O-])c1cc(O)c(O)c(OC(=O)c2cc(O)c([O-])c(O)c2)c1 ZINC000003869510 181050718 /nfs/dbraw/zinc/05/07/18/181050718.db2.gz COVFEVWNJUOYRL-UHFFFAOYSA-N -2 3 322.225 1.132 40 10 biogenic,in-vitro DDCBHL O=C([O-])[C@H]1c2cc([O-])c(O)cc2C(=O)O[C@@H]1c1ccccn1 ZINC000033414030 406961071 /nfs/dbraw/zinc/96/10/71/406961071.db2.gz OGVNZMWWBKCSIC-QWHCGFSZSA-N -2 3 301.254 1.573 40 10 DDCBHL O=C([O-])[C@H]1c2cc(O)c([O-])cc2C(=O)O[C@@H]1c1ccccn1 ZINC000033414030 406961072 /nfs/dbraw/zinc/96/10/72/406961072.db2.gz OGVNZMWWBKCSIC-QWHCGFSZSA-N -2 3 301.254 1.573 40 10 DDCBHL O=C1c2cc([O-])c(Cl)c([O-])c2C(=O)c2c([O-])cc(CO)cc21 ZINC000013386732 304720404 /nfs/dbraw/zinc/72/04/04/304720404.db2.gz GPTPSPAFUZTDEG-UHFFFAOYSA-N -3 3 320.684 1.725 40 10 biogenic,in-vitro DDCBHL C[C@H](O)Cc1cc([O-])c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O ZINC000014819808 406876890 /nfs/dbraw/zinc/87/68/90/406876890.db2.gz LCYTUQNPPBLNJZ-ZETCQYMHSA-N -2 3 314.293 1.502 40 10 biogenic,in-vitro DDCBHL COC(=O)c1c(C)c2c(cc1[O-])C(=O)c1cccc([O-])c1C2=O ZINC000013334446 277417367 /nfs/dbraw/zinc/41/73/67/277417367.db2.gz OWMIPWWYWUGBCG-UHFFFAOYSA-N -2 3 312.277 1.968 40 10 biogenic,in-vitro DDCBHL O=C([O-])c1cc([O-])c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O ZINC000003977762 304226180 /nfs/dbraw/zinc/22/61/80/304226180.db2.gz ZJXVNNSMRGTDBI-UHFFFAOYSA-N -3 3 300.222 1.277 40 10 biogenic,in-vitro DDCBHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc(Cl)c1[O-] ZINC000000446688 286190232 /nfs/dbraw/zinc/19/02/32/286190232.db2.gz CHVUYWSICKZJLK-XVNBXDOJSA-N -2 3 310.693 1.146 40 10 DDCBHL