smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2c([O-])c(Cl)c(Cl)c([O-])c2C(=O)[C@H]2Cc3ccccc3C[C@@H]12 ZINC000013407624 570777564 /nfs/dbraw/zinc/77/75/64/570777564.db2.gz AWHCYSWQJIHNOH-AOOOYVTPSA-N -2 3 363.196 3.815 50 10 FHCAHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc([O-])c2ccccc12 ZINC000004884946 204171290 /nfs/dbraw/zinc/17/12/90/204171290.db2.gz CGOPCLIYQIJYNK-UHFFFAOYSA-N -2 3 358.375 3.563 50 10 FHCAHL Cc1ccc(S(=O)(=O)[N-]c2c(C)cc([O-])c(Br)c2C)cc1 ZINC000001513702 204011869 /nfs/dbraw/zinc/01/18/69/204011869.db2.gz TWCRTZWJCWHHLC-UHFFFAOYSA-N -2 3 370.268 3.881 50 10 FHCAHL O=S(=O)([N-]c1ccc([O-])c2ccccc12)c1cccc2cccnc21 ZINC000001120410 263142825 /nfs/dbraw/zinc/14/28/25/263142825.db2.gz VOLVNBIKBMKQKR-UHFFFAOYSA-N -2 3 350.399 3.894 50 10 FHCAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc(Br)ccc1[O-] ZINC000100148661 570500213 /nfs/dbraw/zinc/50/02/13/570500213.db2.gz LABASLVTFTWKGL-GXDHUFHOSA-N -2 3 372.222 3.873 50 10 FHCAHL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(C(=O)[O-])ccc1C ZINC000005798917 204226368 /nfs/dbraw/zinc/22/63/68/204226368.db2.gz AIOUQDFQFMGFNZ-MHWRWJLKSA-N -2 3 353.353 3.551 50 10 FHCAHL CCc1cc2c(=O)c(-c3nc4ccccc4[n-]3)coc2c(CN(C)C)c1[O-] ZINC000000870793 571107767 /nfs/dbraw/zinc/10/77/67/571107767.db2.gz WODPKECPEKLTJE-UHFFFAOYSA-N -2 3 363.417 3.666 50 10 FHCAHL O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2c([O-])ccc3ccccc32)N1 ZINC000001896398 209391195 /nfs/dbraw/zinc/39/11/95/209391195.db2.gz CEKACLSWRGWQLZ-UWJYYQICSA-N -2 3 358.397 3.715 50 10 biogenic FHCAHL CCOC(=O)c1c(C)oc2nc(-c3sc4ccccc4c3[O-])[n-]c(=O)c21 ZINC000006585803 207148054 /nfs/dbraw/zinc/14/80/54/207148054.db2.gz KILWZGQIYGFGCD-UHFFFAOYSA-N -2 3 370.386 3.589 50 10 FHCAHL O=C1c2c([O-])c(Cl)c(Cl)c([O-])c2C(=O)[C@@H]2Cc3ccccc3C[C@@H]12 ZINC000100356737 209213809 /nfs/dbraw/zinc/21/38/09/209213809.db2.gz AWHCYSWQJIHNOH-NXEZZACHSA-N -2 3 363.196 3.815 50 10 FHCAHL O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c([O-])ccc3ccccc32)N1 ZINC000001896403 209391456 /nfs/dbraw/zinc/39/14/56/209391456.db2.gz CEKACLSWRGWQLZ-UTKZUKDTSA-N -2 3 358.397 3.715 50 10 biogenic FHCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c3ccccc23)cc1[N+](=O)[O-] ZINC000004884949 207058170 /nfs/dbraw/zinc/05/81/70/207058170.db2.gz QNCWCZOZZJDSSO-UHFFFAOYSA-N -2 3 358.375 3.563 50 10 FHCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(Br)c2)cc1 ZINC000000947546 209384634 /nfs/dbraw/zinc/38/46/34/209384634.db2.gz XGSWLLJWMZYEFD-UHFFFAOYSA-N -2 3 356.241 3.572 50 10 FHCAHL O=C1Nc2ccc(S(=O)(=O)[N-]c3ccc([O-])c(Cl)c3)c3cccc1c23 ZINC000001212938 570493778 /nfs/dbraw/zinc/49/37/78/570493778.db2.gz FQWAQUPLBBOCSP-UHFFFAOYSA-N -2 3 374.805 3.565 50 10 FHCAHL CC(C)=CCc1cc(-c2coc3cc([O-])cc([O-])c3c2=O)cc(O)c1O ZINC000014762993 560225850 /nfs/dbraw/zinc/22/58/50/560225850.db2.gz JOQWUUJQWPZLAT-UHFFFAOYSA-N -2 3 354.358 3.791 50 10 biogenic,in-vitro FHCAHL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccccc1[O-] ZINC000101114331 570816887 /nfs/dbraw/zinc/81/68/87/570816887.db2.gz MTPQZCBSMDKBII-GXDHUFHOSA-N -2 3 372.222 3.873 50 10 FHCAHL O=C1c2c([O-])c(Cl)c(Cl)c([O-])c2C(=O)[C@H]2Cc3ccccc3C[C@H]12 ZINC000100356744 222241734 /nfs/dbraw/zinc/24/17/34/222241734.db2.gz AWHCYSWQJIHNOH-UWVGGRQHSA-N -2 3 363.196 3.815 50 10 FHCAHL O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c([O-])ccc3ccccc32)N1 ZINC000001896401 571173555 /nfs/dbraw/zinc/17/35/55/571173555.db2.gz CEKACLSWRGWQLZ-LAUBAEHRSA-N -2 3 358.397 3.715 50 10 biogenic FHCAHL CCc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)cc1 ZINC000000781563 210268599 /nfs/dbraw/zinc/26/85/99/210268599.db2.gz LEAVLYYITJLYDI-UHFFFAOYSA-N -2 3 356.241 3.518 50 10 FHCAHL O=S(=O)([N-]c1ccc([O-])c(Br)c1)c1ccc(Cl)cc1 ZINC000000762987 210269755 /nfs/dbraw/zinc/26/97/55/210269755.db2.gz QKOJOSJRCLQDAW-UHFFFAOYSA-N -2 3 362.632 3.609 50 10 FHCAHL Cc1cc([N-]S(=O)(=O)c2ccccc2)c(C)c(Br)c1[O-] ZINC000000939522 219343400 /nfs/dbraw/zinc/34/34/00/219343400.db2.gz USYGNAHXWNRFEY-UHFFFAOYSA-N -2 3 356.241 3.572 50 10 FHCAHL O=C1CCC[C@@H]1c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1[O-] ZINC000005048433 571072866 /nfs/dbraw/zinc/07/28/66/571072866.db2.gz XYELBVKFSZKFGH-CQSZACIVSA-N -2 3 365.838 3.683 50 10 FHCAHL O=C1CCC[C@H]1c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1[O-] ZINC000005048431 571072887 /nfs/dbraw/zinc/07/28/87/571072887.db2.gz XYELBVKFSZKFGH-AWEZNQCLSA-N -2 3 365.838 3.683 50 10 FHCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)c(C)c1 ZINC000002497141 571130100 /nfs/dbraw/zinc/13/01/00/571130100.db2.gz NIMQWWXOEHJGAI-UHFFFAOYSA-N -2 3 356.241 3.572 50 10 FHCAHL O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c([O-])ccc3ccccc32)N1 ZINC000001896406 571199253 /nfs/dbraw/zinc/19/92/53/571199253.db2.gz CEKACLSWRGWQLZ-DYESRHJHSA-N -2 3 358.397 3.715 50 10 biogenic FHCAHL Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000013774493 211057503 /nfs/dbraw/zinc/05/75/03/211057503.db2.gz MCLFFRRUMQGNPP-UVTDQMKNSA-N -2 3 354.391 3.820 50 10 FHCAHL O=C([N-]C(=O)C(F)(F)F)N[C@@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000001298026 219393645 /nfs/dbraw/zinc/39/36/45/219393645.db2.gz ZQHKBEQQBFPOGJ-ZDUSSCGKSA-N -2 3 372.730 3.523 50 10 FHCAHL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(C(=O)[O-])ccc1C ZINC000101350803 570819251 /nfs/dbraw/zinc/81/92/51/570819251.db2.gz AIOUQDFQFMGFNZ-YBEGLDIGSA-N -2 3 353.353 3.551 50 10 FHCAHL O=S(=O)([N-]c1ccc([O-])c(C(F)(F)F)c1)c1cccc(Cl)c1 ZINC000075110493 571156146 /nfs/dbraw/zinc/15/61/46/571156146.db2.gz JDEWPJQTFVDCRP-UHFFFAOYSA-N -2 3 351.733 3.865 50 10 FHCAHL Cc1cc([O-])c(Br)c(C)c1[N-]S(=O)(=O)c1ccccc1 ZINC000000947549 219345716 /nfs/dbraw/zinc/34/57/16/219345716.db2.gz LMTUFROAXRRQHR-UHFFFAOYSA-N -2 3 356.241 3.572 50 10 FHCAHL O=C1C=CC(S(=O)(=O)[O-])=CC1=NNc1ccc2c(O)cccc2c1[O-] ZINC000257347407 223072800 /nfs/dbraw/zinc/07/28/00/223072800.db2.gz HETKNRGJVSOOEF-UHFFFAOYSA-N -2 3 360.347 3.619 50 10 FHCAHL O=C(c1ccccc1)c1ccc([O-])c(CN2CCc3ccccc3C2)c1[O-] ZINC000032932622 570872423 /nfs/dbraw/zinc/87/24/23/570872423.db2.gz ZRIQLCVOPVFRKB-UHFFFAOYSA-N -2 3 359.425 3.887 50 10 FHCAHL Cc1c(C)c([N-]S(=O)(=O)c2ccccc2)cc(Br)c1[O-] ZINC000000947556 219345965 /nfs/dbraw/zinc/34/59/65/219345965.db2.gz OEBXGIWQVPVBJE-UHFFFAOYSA-N -2 3 356.241 3.572 50 10 FHCAHL O=C([N-]C(=O)C(F)(F)F)N[C@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000001298027 219394157 /nfs/dbraw/zinc/39/41/57/219394157.db2.gz ZQHKBEQQBFPOGJ-CYBMUJFWSA-N -2 3 372.730 3.523 50 10 FHCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(Br)c2C)cc1 ZINC000001091132 219368708 /nfs/dbraw/zinc/36/87/08/219368708.db2.gz RFWATAXSVPFMRB-UHFFFAOYSA-N -2 3 370.268 3.881 50 10 FHCAHL