smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1COCCN1 ZINC000262643117 483561575 /nfs/dbraw/zinc/56/15/75/483561575.db2.gz QBCXFLGWUMAUNJ-JTQLQIEISA-N -1 3 358.376 -1.022 20 5 FABDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1COCCN1 ZINC000262643119 483561474 /nfs/dbraw/zinc/56/14/74/483561474.db2.gz QBCXFLGWUMAUNJ-SNVBAGLBSA-N -1 3 358.376 -1.022 20 5 FABDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1CNCCO1 ZINC000262652725 483561036 /nfs/dbraw/zinc/56/10/36/483561036.db2.gz VXBBDSBEYYZCDJ-LLVKDONJSA-N -1 3 358.376 -1.022 20 5 FABDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1CNCCO1 ZINC000262652728 483561697 /nfs/dbraw/zinc/56/16/97/483561697.db2.gz VXBBDSBEYYZCDJ-NSHDSACASA-N -1 3 358.376 -1.022 20 5 FABDHM O=C(Cn1cnnn1)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265240873 482932920 /nfs/dbraw/zinc/93/29/20/482932920.db2.gz GKZQABUYLCTEBA-UHFFFAOYSA-N -1 3 355.336 -1.324 20 5 FABDHM CNC(=O)CNC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265430216 482956869 /nfs/dbraw/zinc/95/68/69/482956869.db2.gz MRSMFPPKWDZHQU-UHFFFAOYSA-N -1 3 359.364 -1.082 20 5 FABDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(CO)CO ZINC000266810858 483111199 /nfs/dbraw/zinc/11/11/99/483111199.db2.gz OGBGAMTVRBUPFZ-UHFFFAOYSA-N -1 3 362.364 -1.475 20 5 FABDHM Cn1cnc(S(=O)(=O)[N-]CC(=O)NCCn2cc([N+](=O)[O-])cn2)c1 ZINC000269110335 483199259 /nfs/dbraw/zinc/19/92/59/483199259.db2.gz IXUSGPFMHUUFFI-UHFFFAOYSA-N -1 3 357.352 -1.381 20 5 FABDHM CNC(=O)NCC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000270449674 483482094 /nfs/dbraw/zinc/48/20/94/483482094.db2.gz CCAUTHGBVTVJEU-UHFFFAOYSA-N -1 3 359.364 -1.082 20 5 FABDHM NC(=O)[C@@H]1CN(C(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000280875495 483715246 /nfs/dbraw/zinc/71/52/46/483715246.db2.gz YHYSQPRKCUQTFY-JTQLQIEISA-N -1 3 372.359 -1.414 20 5 FABDHM NC(=O)[C@H]1CN(C(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000280875500 483715209 /nfs/dbraw/zinc/71/52/09/483715209.db2.gz YHYSQPRKCUQTFY-SNVBAGLBSA-N -1 3 372.359 -1.414 20 5 FABDHM COCCNC(=O)CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000281046238 483715322 /nfs/dbraw/zinc/71/53/22/483715322.db2.gz XAOQYUUVZUORSG-UHFFFAOYSA-N -1 3 374.375 -1.248 20 5 FABDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@@H]1COC[C@H]1O ZINC000297278424 483350640 /nfs/dbraw/zinc/35/06/40/483350640.db2.gz PGKFJCJFFQICPE-MWLCHTKSSA-N -1 3 374.375 -1.068 20 5 FABDHM O=C(CN1CN=NC1=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000444035581 483519672 /nfs/dbraw/zinc/51/96/72/483519672.db2.gz WXLWBVJZDCTGMW-UHFFFAOYSA-N -1 3 370.347 -1.013 20 5 FABDHM CN1C[C@@H](NC(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)N1 ZINC000450617059 482656780 /nfs/dbraw/zinc/65/67/80/482656780.db2.gz QSFXONNCWKFCTF-MRVPVSSYSA-N -1 3 357.348 -1.666 20 5 FABDHM CN1C[C@H](NC(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)N1 ZINC000450617063 482653961 /nfs/dbraw/zinc/65/39/61/482653961.db2.gz QSFXONNCWKFCTF-QMMMGPOBSA-N -1 3 357.348 -1.666 20 5 FABDHM CNC(=O)[C@@H](CO)[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000460480531 483505545 /nfs/dbraw/zinc/50/55/45/483505545.db2.gz QKGHPGZPLAZGBV-SSDOTTSWSA-N -1 3 361.332 -1.249 20 5 FABDHM CNC(=O)[C@H](CO)[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000460480532 483505416 /nfs/dbraw/zinc/50/54/16/483505416.db2.gz QKGHPGZPLAZGBV-ZETCQYMHSA-N -1 3 361.332 -1.249 20 5 FABDHM CNC(=O)[C@@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)OC ZINC000477544132 482621533 /nfs/dbraw/zinc/62/15/33/482621533.db2.gz OWKLYLDEQIPEGH-SECBINFHSA-N -1 3 361.332 -1.233 20 5 FABDHM CNC(=O)[C@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)OC ZINC000477544207 482622214 /nfs/dbraw/zinc/62/22/14/482622214.db2.gz OWKLYLDEQIPEGH-VIFPVBQESA-N -1 3 361.332 -1.233 20 5 FABDHM CNC(=O)[C@@H](CO)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)OC ZINC000480866339 482767970 /nfs/dbraw/zinc/76/79/70/482767970.db2.gz AHFHMHPHUKXSHR-SECBINFHSA-N -1 3 361.332 -1.233 20 5 FABDHM CNC(=O)[C@H](CO)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)OC ZINC000480866345 482768673 /nfs/dbraw/zinc/76/86/73/482768673.db2.gz AHFHMHPHUKXSHR-VIFPVBQESA-N -1 3 361.332 -1.233 20 5 FABDHM NS(=O)(=O)c1ccc(N2CCN3C(=O)[N-]C(=O)[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000485191683 483131664 /nfs/dbraw/zinc/13/16/64/483131664.db2.gz WUUZDBPKWSDJOC-JTQLQIEISA-N -1 3 355.332 -1.017 20 5 FABDHM NS(=O)(=O)c1ccc(N2CCN3C(=O)[N-]C(=O)[C@H]3C2)c([N+](=O)[O-])c1 ZINC000485191685 483132542 /nfs/dbraw/zinc/13/25/42/483132542.db2.gz WUUZDBPKWSDJOC-SNVBAGLBSA-N -1 3 355.332 -1.017 20 5 FABDHM Cc1nc(S(=O)(=O)[N-]CC(=O)NCCn2cc([N+](=O)[O-])cn2)cn1C ZINC000492898850 483721427 /nfs/dbraw/zinc/72/14/27/483721427.db2.gz ZTAUAQOKMSKLNV-UHFFFAOYSA-N -1 3 371.379 -1.072 20 5 FABDHM COC[C@@H](C(N)=O)N(C)C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000500214942 483720886 /nfs/dbraw/zinc/72/08/86/483720886.db2.gz NNIGRXFQCFUVCG-JTQLQIEISA-N -1 3 374.375 -1.168 20 5 FABDHM CN1C(=O)CN(C(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1=O ZINC000517585858 482766276 /nfs/dbraw/zinc/76/62/76/482766276.db2.gz IXFOGYUCNCQYBB-UHFFFAOYSA-N -1 3 370.343 -1.300 20 5 FABDHM NS(=O)(=O)c1cccc(N2CCN3C(=O)[N-]C(=O)[C@H]3C2)c1[N+](=O)[O-] ZINC000544705012 483131520 /nfs/dbraw/zinc/13/15/20/483131520.db2.gz VBRWXZGMFCVRIK-MRVPVSSYSA-N -1 3 355.332 -1.017 20 5 FABDHM NS(=O)(=O)c1cccc(N2CCN3C(=O)[N-]C(=O)[C@@H]3C2)c1[N+](=O)[O-] ZINC000544705013 483131568 /nfs/dbraw/zinc/13/15/68/483131568.db2.gz VBRWXZGMFCVRIK-QMMMGPOBSA-N -1 3 355.332 -1.017 20 5 FABDHM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CC(S(=O)(=O)N2CCNCC2)C1 ZINC000566067437 482765972 /nfs/dbraw/zinc/76/59/72/482765972.db2.gz FARWHPJLMZLUMM-UHFFFAOYSA-N -1 3 371.375 -1.245 20 5 FABDHM CC(CO)(CO)CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000577642732 482530249 /nfs/dbraw/zinc/53/02/49/482530249.db2.gz SGJDBFMRHPTRNW-UHFFFAOYSA-N -1 3 361.376 -1.020 20 5 FABDHM CN(C)S(=O)(=O)NCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000593595244 483464549 /nfs/dbraw/zinc/46/45/49/483464549.db2.gz LLFFRWSXBQSYSS-UHFFFAOYSA-N -1 3 353.382 -1.336 20 5 FABDHM CN(C)C[C@@H](CO)NC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000597653560 483519804 /nfs/dbraw/zinc/51/98/04/483519804.db2.gz LLKRWGAHCPRFNN-JTQLQIEISA-N -1 3 360.392 -1.088 20 5 FABDHM CN(C)C[C@H](CO)NC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000597653561 483519633 /nfs/dbraw/zinc/51/96/33/483519633.db2.gz LLKRWGAHCPRFNN-SNVBAGLBSA-N -1 3 360.392 -1.088 20 5 FABDHM O=C1[N-]C(=O)N2CCN(c3ncnc(N4CCOCC4)c3[N+](=O)[O-])C[C@H]12 ZINC000598613207 482548252 /nfs/dbraw/zinc/54/82/52/482548252.db2.gz HQLJUFXNMQUUKK-SECBINFHSA-N -1 3 363.334 -1.038 20 5 FABDHM O=C1[N-]C(=O)N2CCN(c3ncnc(N4CCOCC4)c3[N+](=O)[O-])C[C@@H]12 ZINC000598613209 482548221 /nfs/dbraw/zinc/54/82/21/482548221.db2.gz HQLJUFXNMQUUKK-VIFPVBQESA-N -1 3 363.334 -1.038 20 5 FABDHM CN(C)S(=O)(=O)N1CC([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)C1 ZINC000599501287 482557994 /nfs/dbraw/zinc/55/79/94/482557994.db2.gz KGOQHIHTVFNBGU-UHFFFAOYSA-N -1 3 365.393 -1.241 20 5 FABDHM NS(=O)(=O)N1CCN(c2ncc([N+](=O)[O-])cc2-c2nn[n-]n2)CC1 ZINC000737764054 598497830 /nfs/dbraw/zinc/49/78/30/598497830.db2.gz DHMGXZVEVLMWPK-UHFFFAOYSA-N -1 3 355.340 -1.505 20 5 FABDHM NS(=O)(=O)N1CCN(c2ncc([N+](=O)[O-])cc2-c2nnn[n-]2)CC1 ZINC000737764054 598497828 /nfs/dbraw/zinc/49/78/28/598497828.db2.gz DHMGXZVEVLMWPK-UHFFFAOYSA-N -1 3 355.340 -1.505 20 5 FABDHM O=C1NC[C@@H]2CN(c3ccc([N+](=O)[O-])cc3-c3nn[n-]n3)CCN2C1=O ZINC000823546345 606206936 /nfs/dbraw/zinc/20/69/36/606206936.db2.gz BQQNRVDTQXHICR-SECBINFHSA-N -1 3 358.318 -1.078 20 5 FABDHM O=C1NC[C@@H]2CN(c3ccc([N+](=O)[O-])cc3-c3nnn[n-]3)CCN2C1=O ZINC000823546345 606206934 /nfs/dbraw/zinc/20/69/34/606206934.db2.gz BQQNRVDTQXHICR-SECBINFHSA-N -1 3 358.318 -1.078 20 5 FABDHM O=C1NC[C@H]2CN(c3ccc([N+](=O)[O-])cc3-c3nn[n-]n3)CCN2C1=O ZINC000823546348 606206550 /nfs/dbraw/zinc/20/65/50/606206550.db2.gz BQQNRVDTQXHICR-VIFPVBQESA-N -1 3 358.318 -1.078 20 5 FABDHM O=C1NC[C@H]2CN(c3ccc([N+](=O)[O-])cc3-c3nnn[n-]3)CCN2C1=O ZINC000823546348 606206549 /nfs/dbraw/zinc/20/65/49/606206549.db2.gz BQQNRVDTQXHICR-VIFPVBQESA-N -1 3 358.318 -1.078 20 5 FABDHM O=C1NC[C@@H]2CN(c3ncc([N+](=O)[O-])cc3-c3nn[n-]n3)CCN2C1=O ZINC000823546402 606789497 /nfs/dbraw/zinc/78/94/97/606789497.db2.gz CHDZMMNOZNJMIC-MRVPVSSYSA-N -1 3 359.306 -1.683 20 5 FABDHM O=C1NC[C@@H]2CN(c3ncc([N+](=O)[O-])cc3-c3nnn[n-]3)CCN2C1=O ZINC000823546402 606789496 /nfs/dbraw/zinc/78/94/96/606789496.db2.gz CHDZMMNOZNJMIC-MRVPVSSYSA-N -1 3 359.306 -1.683 20 5 FABDHM O=C1NC[C@H]2CN(c3ncc([N+](=O)[O-])cc3-c3nn[n-]n3)CCN2C1=O ZINC000823546408 606788964 /nfs/dbraw/zinc/78/89/64/606788964.db2.gz CHDZMMNOZNJMIC-QMMMGPOBSA-N -1 3 359.306 -1.683 20 5 FABDHM O=C1NC[C@H]2CN(c3ncc([N+](=O)[O-])cc3-c3nnn[n-]3)CCN2C1=O ZINC000823546408 606788962 /nfs/dbraw/zinc/78/89/62/606788962.db2.gz CHDZMMNOZNJMIC-QMMMGPOBSA-N -1 3 359.306 -1.683 20 5 FABDHM O=C1NC[C@@H]2CN(c3ccc(-c4nn[n-]n4)cc3[N+](=O)[O-])CCN2C1=O ZINC000823547716 606206604 /nfs/dbraw/zinc/20/66/04/606206604.db2.gz OESRBTYEWQTHMG-SECBINFHSA-N -1 3 358.318 -1.078 20 5 FABDHM O=C1NC[C@@H]2CN(c3ccc(-c4nnn[n-]4)cc3[N+](=O)[O-])CCN2C1=O ZINC000823547716 606206603 /nfs/dbraw/zinc/20/66/03/606206603.db2.gz OESRBTYEWQTHMG-SECBINFHSA-N -1 3 358.318 -1.078 20 5 FABDHM O=C1NC[C@H]2CN(c3ccc(-c4nn[n-]n4)cc3[N+](=O)[O-])CCN2C1=O ZINC000823547717 606206650 /nfs/dbraw/zinc/20/66/50/606206650.db2.gz OESRBTYEWQTHMG-VIFPVBQESA-N -1 3 358.318 -1.078 20 5 FABDHM O=C1NC[C@H]2CN(c3ccc(-c4nnn[n-]4)cc3[N+](=O)[O-])CCN2C1=O ZINC000823547717 606206648 /nfs/dbraw/zinc/20/66/48/606206648.db2.gz OESRBTYEWQTHMG-VIFPVBQESA-N -1 3 358.318 -1.078 20 5 FABDHM