smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCC(N)=O ZINC000016195361 556128986 /nfs/dbraw/zinc/12/89/86/556128986.db2.gz LVZDSFWRCOLXKD-UHFFFAOYSA-N 0 3 487.738 3.085 40 5 JGBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000018087696 556285960 /nfs/dbraw/zinc/28/59/60/556285960.db2.gz HZOKNNUDXLLVKD-FSSWDIPSSA-N 0 3 479.420 3.499 40 5 JGBBHN Cc1ccc([C@@H](OC[C@H](O)CN[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000034868033 569668112 /nfs/dbraw/zinc/66/81/12/569668112.db2.gz DJKJEDRVBXWITK-ZJSPYRCASA-N 0 3 466.534 3.054 40 5 JGBBHN COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000100961665 569777870 /nfs/dbraw/zinc/77/78/70/569777870.db2.gz HRZYQCWAWVJHII-FKBYEOEOSA-N 0 3 473.441 3.433 40 5 JGBBHN Cc1ccc([C@H](OC[C@H](O)CN[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000253993078 570105422 /nfs/dbraw/zinc/10/54/22/570105422.db2.gz DJKJEDRVBXWITK-FXSWLTOZSA-N 0 3 466.534 3.054 40 5 JGBBHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224846244 569960151 /nfs/dbraw/zinc/96/01/51/569960151.db2.gz YKTDNBKLVDCEHD-HSZRJFAPSA-N 0 3 488.610 3.442 40 5 JGBBHN CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000224847478 569960259 /nfs/dbraw/zinc/96/02/59/569960259.db2.gz IZIDDHBVJOARQY-UHFFFAOYSA-N 0 3 488.610 3.443 40 5 JGBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000408606140 569971102 /nfs/dbraw/zinc/97/11/02/569971102.db2.gz OQENRBZIYHUPCD-VQHVLOKHSA-N 0 3 497.420 3.291 40 5 JGBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000018068208 556283151 /nfs/dbraw/zinc/28/31/51/556283151.db2.gz AAXSHIZYBXAEFI-FSSWDIPSSA-N 0 3 461.430 3.360 40 5 JGBBHN Cc1ccc([C@H](OC[C@H](O)CN[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000034868031 563117131 /nfs/dbraw/zinc/11/71/31/563117131.db2.gz DJKJEDRVBXWITK-XDZVQPMWSA-N 0 3 466.534 3.054 40 5 JGBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)N1CCC(C)CC1 ZINC000408603720 569970143 /nfs/dbraw/zinc/97/01/43/569970143.db2.gz GXYOXRBASXXBFY-FNORWQNLSA-N 0 3 458.471 3.002 40 5 JGBBHN Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)c(Br)c1 ZINC000020154344 555673864 /nfs/dbraw/zinc/67/38/64/555673864.db2.gz KLFYKLSGHBAOJS-UHFFFAOYSA-N 0 3 463.332 3.401 40 5 JGBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000101058435 569780615 /nfs/dbraw/zinc/78/06/15/569780615.db2.gz MFVMACPMKKHFOL-FKBYEOEOSA-N 0 3 461.430 3.360 40 5 JGBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000101058435 569780616 /nfs/dbraw/zinc/78/06/16/569780616.db2.gz MFVMACPMKKHFOL-FKBYEOEOSA-N 0 3 461.430 3.360 40 5 JGBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000020154305 555673832 /nfs/dbraw/zinc/67/38/32/555673832.db2.gz BNBMMDJFEFUUNC-UHFFFAOYSA-N 0 3 454.487 3.155 40 5 JGBBHN C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224844187 569959999 /nfs/dbraw/zinc/95/99/99/569959999.db2.gz OQYIKVBXWHJWMY-GOSISDBHSA-N 0 3 474.583 3.052 40 5 JGBBHN COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000408605543 569970862 /nfs/dbraw/zinc/97/08/62/569970862.db2.gz LZRKNBQKAMFTKL-HWKANZROSA-N 0 3 496.520 3.439 40 5 JGBBHN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)CC1 ZINC000020154306 555673858 /nfs/dbraw/zinc/67/38/58/555673858.db2.gz QVRJNBLJLLESIR-UHFFFAOYSA-N 0 3 468.514 3.401 40 5 JGBBHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000014277264 555785550 /nfs/dbraw/zinc/78/55/50/555785550.db2.gz WDWARIGWGWJGCD-UHFFFAOYSA-N 0 3 482.610 3.464 40 5 JGBBHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000012170522 555933720 /nfs/dbraw/zinc/93/37/20/555933720.db2.gz NGJGUUHKFMYFIY-FQEVSTJZSA-N 0 3 489.528 3.496 40 5 JGBBHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 ZINC000012170534 555934068 /nfs/dbraw/zinc/93/40/68/555934068.db2.gz WLZRJTMGYVJMOY-NRFANRHFSA-N 0 3 489.528 3.496 40 5 JGBBHN Cc1ccc([C@H](OC[C@@H](O)CN[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000034868035 569668161 /nfs/dbraw/zinc/66/81/61/569668161.db2.gz DJKJEDRVBXWITK-QEGGNFSNSA-N 0 3 466.534 3.054 40 5 JGBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000101125420 569783709 /nfs/dbraw/zinc/78/37/09/569783709.db2.gz HZOKNNUDXLLVKD-FKBYEOEOSA-N 0 3 479.420 3.499 40 5 JGBBHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000009319659 555094281 /nfs/dbraw/zinc/09/42/81/555094281.db2.gz BXGRRDAMTIFNNK-BDTNDASRSA-N 0 3 473.441 3.433 40 5 JGBBHN COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018125510 556291443 /nfs/dbraw/zinc/29/14/43/556291443.db2.gz HRZYQCWAWVJHII-FSSWDIPSSA-N 0 3 473.441 3.433 40 5 JGBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000096297352 130051634 /nfs/dbraw/zinc/05/16/34/130051634.db2.gz AAXSHIZYBXAEFI-FKBYEOEOSA-N 0 3 461.430 3.360 40 5 JGBBHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000013660624 555556245 /nfs/dbraw/zinc/55/62/45/555556245.db2.gz BXGRRDAMTIFNNK-FKBYEOEOSA-N 0 3 473.441 3.433 40 5 JGBBHN CC1CCN(c2ccc(C(=O)Nc3ccc(N4CCNCC4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])CC1 ZINC000020154296 555673895 /nfs/dbraw/zinc/67/38/95/555673895.db2.gz ADOBYKMTCLELHA-UHFFFAOYSA-N 0 3 468.514 3.401 40 5 JGBBHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 ZINC000012170529 555934089 /nfs/dbraw/zinc/93/40/89/555934089.db2.gz WLZRJTMGYVJMOY-OAQYLSRUSA-N 0 3 489.528 3.496 40 5 JGBBHN Cc1ccc([C@H](OC[C@H](O)CN[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000013098044 556296108 /nfs/dbraw/zinc/29/61/08/556296108.db2.gz DJKJEDRVBXWITK-KEVKATSASA-N 0 3 466.534 3.054 40 5 JGBBHN CN(C)CCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329041245 570182748 /nfs/dbraw/zinc/18/27/48/570182748.db2.gz SHBDMCLWGNWJPV-UHFFFAOYSA-N 0 3 476.459 3.380 40 5 JGBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000018007006 556275713 /nfs/dbraw/zinc/27/57/13/556275713.db2.gz MFVMACPMKKHFOL-FSSWDIPSSA-N 0 3 461.430 3.360 40 5 JGBBHN C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224844143 569959977 /nfs/dbraw/zinc/95/99/77/569959977.db2.gz OQYIKVBXWHJWMY-SFHVURJKSA-N 0 3 474.583 3.052 40 5 JGBBHN COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1cc(F)ccc1C ZINC000408606262 569971125 /nfs/dbraw/zinc/97/11/25/569971125.db2.gz PMJOIZFNHJMFCU-VMPITWQZSA-N 0 3 470.413 3.440 40 5 JGBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)N1CCc2ccccc21 ZINC000408608852 569971972 /nfs/dbraw/zinc/97/19/72/569971972.db2.gz WZTXIOBFRVAPDB-CSKARUKUSA-N 0 3 478.461 3.333 40 5 JGBBHN CN(C)CCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328962606 570179550 /nfs/dbraw/zinc/17/95/50/570179550.db2.gz BKGFZWFLBBJXQW-UHFFFAOYSA-N 0 3 476.459 3.380 40 5 JGBBHN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)cc2)cc1[N+](=O)[O-] ZINC000032125132 556428773 /nfs/dbraw/zinc/42/87/73/556428773.db2.gz HWAWPRKQVOVNKX-UHFFFAOYSA-N 0 3 457.556 3.262 40 5 JGBBHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000100957776 569777881 /nfs/dbraw/zinc/77/78/81/569777881.db2.gz BXGRRDAMTIFNNK-FSSWDIPSSA-N 0 3 473.441 3.433 40 5 JGBBHN O=[N+]([O-])c1ccc2c(c1)[N+](=O)C(c1cccc(C3=C([O-])c4ccc([N+](=O)[O-])cc4[N+]3=O)c1)=C2[O-] ZINC000004265834 194386806 /nfs/dbraw/zinc/38/68/06/194386806.db2.gz MSNBGBHWNOGCEE-UHFFFAOYSA-N 0 3 458.342 3.158 40 5 JGBBHN Cc1ccc(S(=O)(=O)Oc2ccc3oc4c(CO)ccc(NCCN(C)C)c4c(=O)c3c2)cc1 ZINC000005486762 525626144 /nfs/dbraw/zinc/62/61/44/525626144.db2.gz SEVKFSGZVZFIMA-UHFFFAOYSA-N 0 3 482.558 3.488 40 5 in-vitro JGBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCC(N)=O ZINC000016688339 556151973 /nfs/dbraw/zinc/15/19/73/556151973.db2.gz ZPSNVQPXQZXVBI-UHFFFAOYSA-N 0 3 457.314 3.366 40 5 JGBBHN COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102709145 569816900 /nfs/dbraw/zinc/81/69/00/569816900.db2.gz HRZYQCWAWVJHII-BHIFYINESA-N 0 3 473.441 3.433 40 5 JGBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000102748141 569820413 /nfs/dbraw/zinc/82/04/13/569820413.db2.gz HZOKNNUDXLLVKD-BHIFYINESA-N 0 3 479.420 3.499 40 5 JGBBHN CN(C)CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329024988 570182181 /nfs/dbraw/zinc/18/21/81/570182181.db2.gz PDYZIZCULZEKKJ-UHFFFAOYSA-N 0 3 476.459 3.380 40 5 JGBBHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000012170516 555933749 /nfs/dbraw/zinc/93/37/49/555933749.db2.gz NGJGUUHKFMYFIY-HXUWFJFHSA-N 0 3 489.528 3.496 40 5 JGBBHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000100957784 569777824 /nfs/dbraw/zinc/77/78/24/569777824.db2.gz BXGRRDAMTIFNNK-VSKRKVRLSA-N 0 3 473.441 3.433 40 5 JGBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102731444 569818173 /nfs/dbraw/zinc/81/81/73/569818173.db2.gz MFVMACPMKKHFOL-BHIFYINESA-N 0 3 461.430 3.360 40 5 JGBBHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224846198 569960173 /nfs/dbraw/zinc/96/01/73/569960173.db2.gz YKTDNBKLVDCEHD-QHCPKHFHSA-N 0 3 488.610 3.442 40 5 JGBBHN Cc1ccc([C@@H](OC[C@@H](O)CN[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000034868036 569668108 /nfs/dbraw/zinc/66/81/08/569668108.db2.gz DJKJEDRVBXWITK-SSUZURRFSA-N 0 3 466.534 3.054 40 5 JGBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102742088 569819391 /nfs/dbraw/zinc/81/93/91/569819391.db2.gz AAXSHIZYBXAEFI-BHIFYINESA-N 0 3 461.430 3.360 40 5 JGBBHN Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224844075 569959965 /nfs/dbraw/zinc/95/99/65/569959965.db2.gz VBHWQLZUPVPSMX-IBGZPJMESA-N 0 3 488.610 3.360 40 5 JGBBHN COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1cccc(F)c1 ZINC000408602345 569969493 /nfs/dbraw/zinc/96/94/93/569969493.db2.gz BSQPGYNEODNDQW-SOFGYWHQSA-N 0 3 456.386 3.132 40 5 JGBBHN Cc1ccc([C@H](OC[C@H](O)CN[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000253993083 570105415 /nfs/dbraw/zinc/10/54/15/570105415.db2.gz DJKJEDRVBXWITK-VEYUFSJPSA-N 0 3 466.534 3.054 40 5 JGBBHN Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000260902674 570162940 /nfs/dbraw/zinc/16/29/40/570162940.db2.gz VBHWQLZUPVPSMX-LJQANCHMSA-N 0 3 488.610 3.360 40 5 JGBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000020154294 555673810 /nfs/dbraw/zinc/67/38/10/555673810.db2.gz DURLZKOSQXCPKF-UHFFFAOYSA-N 0 3 454.487 3.155 40 5 JGBBHN