smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1ccc(NCCC(=O)N2CCN(C(=O)CN3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000487554992 1067990737 /nfs/dbraw/zinc/99/07/37/1067990737.db2.gz GWXMXFXIKRUCIA-UHFFFAOYSA-N 0 3 468.536 -0.189 20 5 JBBDHN O=C(CN1CCCC1)N1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000503318020 1067771590 /nfs/dbraw/zinc/77/15/90/1067771590.db2.gz QLFYDMAQLAKTKF-UHFFFAOYSA-N 0 3 468.536 -0.177 20 5 JBBDHN O=C(CN1CCCC1)N1CCN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000503350407 1067771884 /nfs/dbraw/zinc/77/18/84/1067771884.db2.gz YHPNVQFAHQQMLG-UHFFFAOYSA-N 0 3 468.536 -0.177 20 5 JBBDHN N[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)CCN2C1=O ZINC000566495700 1067713294 /nfs/dbraw/zinc/71/32/94/1067713294.db2.gz IKMYPYGEXMWCTC-FRFSOERESA-N 0 3 451.505 -0.234 20 5 JBBDHN N[C@@H]1C[C@H]2CN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)CCN2C1=O ZINC000566495701 1069044868 /nfs/dbraw/zinc/04/48/68/1069044868.db2.gz IKMYPYGEXMWCTC-JLJPHGGASA-N 0 3 451.505 -0.234 20 5 JBBDHN N[C@@H]1C[C@H]2CN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)CCN2C1=O ZINC000566495702 1067713431 /nfs/dbraw/zinc/71/34/31/1067713431.db2.gz IKMYPYGEXMWCTC-UKPHBRMFSA-N 0 3 451.505 -0.234 20 5 JBBDHN N[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)CCN2C1=O ZINC000566495703 1067713327 /nfs/dbraw/zinc/71/33/27/1067713327.db2.gz IKMYPYGEXMWCTC-YSVLISHTSA-N 0 3 451.505 -0.234 20 5 JBBDHN N[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571060459 1068008854 /nfs/dbraw/zinc/00/88/54/1068008854.db2.gz GISGOTVAKYDFIH-DJIMGWMZSA-N 0 3 451.505 -0.092 20 5 JBBDHN N[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571060463 1068008770 /nfs/dbraw/zinc/00/87/70/1068008770.db2.gz GISGOTVAKYDFIH-OIISXLGYSA-N 0 3 451.505 -0.092 20 5 JBBDHN N[C@@H]1C[C@H]2CN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571060464 1068008725 /nfs/dbraw/zinc/00/87/25/1068008725.db2.gz GISGOTVAKYDFIH-UAGQMJEPSA-N 0 3 451.505 -0.092 20 5 JBBDHN N[C@@H]1C[C@H]2CN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571060465 1068009296 /nfs/dbraw/zinc/00/92/96/1068009296.db2.gz GISGOTVAKYDFIH-USXIJHARSA-N 0 3 451.505 -0.092 20 5 JBBDHN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000582431938 1067675269 /nfs/dbraw/zinc/67/52/69/1067675269.db2.gz WEUOZKAQBZEESI-DZGCQCFKSA-N 0 3 469.520 -0.226 20 5 JBBDHN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000582431939 1067698079 /nfs/dbraw/zinc/69/80/79/1067698079.db2.gz WEUOZKAQBZEESI-HIFRSBDPSA-N 0 3 469.520 -0.226 20 5 JBBDHN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000582431940 1067674994 /nfs/dbraw/zinc/67/49/94/1067674994.db2.gz WEUOZKAQBZEESI-UKRRQHHQSA-N 0 3 469.520 -0.226 20 5 JBBDHN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000582431941 1067675104 /nfs/dbraw/zinc/67/51/04/1067675104.db2.gz WEUOZKAQBZEESI-ZFWWWQNUSA-N 0 3 469.520 -0.226 20 5 JBBDHN CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C2=O ZINC000917064131 1068152787 /nfs/dbraw/zinc/15/27/87/1068152787.db2.gz JLLGCNBJXRMXDC-UHFFFAOYSA-N 0 3 466.520 -0.125 20 5 JBBDHN O=C(CN(CCO)C1CCOCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001169382703 1068499988 /nfs/dbraw/zinc/49/99/88/1068499988.db2.gz LSJOUZGLWFZBED-UHFFFAOYSA-N 0 3 456.521 -0.099 20 5 JBBDHN O=C(CN1CCN2C[C@H](O)C[C@H]2C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001171636371 1068631595 /nfs/dbraw/zinc/63/15/95/1068631595.db2.gz NDFCHYGYWYXGRG-DLBZAZTESA-N 0 3 453.521 -0.822 20 5 JBBDHN CNC(=O)CN1CCO[C@H]2CN(C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C[C@H]21 ZINC001173695476 1068647337 /nfs/dbraw/zinc/64/73/37/1068647337.db2.gz HBXYAZVSCNCZJA-MSOLQXFVSA-N 0 3 467.548 -0.121 20 5 JBBDHN CNC(=O)[C@@]1(C)CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001193908290 1068918351 /nfs/dbraw/zinc/91/83/51/1068918351.db2.gz XZJWYPDMRMJSPS-IBGZPJMESA-N 0 3 453.521 -0.114 20 5 JBBDHN CNC(=O)[C@]1(C)CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001193908350 1068918127 /nfs/dbraw/zinc/91/81/27/1068918127.db2.gz XZJWYPDMRMJSPS-LJQANCHMSA-N 0 3 453.521 -0.114 20 5 JBBDHN O=C(CN(CCO)C1CCOCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001307691046 1070343677 /nfs/dbraw/zinc/34/36/77/1070343677.db2.gz AZLGHDFQOIHMJN-UHFFFAOYSA-N 0 3 456.521 -0.099 20 5 JBBDHN O=C(CN1CCN2C[C@H](O)C[C@H]2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001307884384 1070345168 /nfs/dbraw/zinc/34/51/68/1070345168.db2.gz FFWAXDLHWOFKSD-DLBZAZTESA-N 0 3 453.521 -0.822 20 5 JBBDHN CN(C)CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1=O ZINC001440440578 1070794028 /nfs/dbraw/zinc/79/40/28/1070794028.db2.gz ZRMYYYAMKADWBW-HNNXBMFYSA-N 0 3 453.521 -0.162 20 5 JBBDHN CN(C)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1=O ZINC001440440582 1070793936 /nfs/dbraw/zinc/79/39/36/1070793936.db2.gz ZRMYYYAMKADWBW-OAHLLOKOSA-N 0 3 453.521 -0.162 20 5 JBBDHN O=C(CN1CC[C@]2(CNC(=O)C2)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001460028883 1070843499 /nfs/dbraw/zinc/84/34/99/1070843499.db2.gz JQZZBWJRQFRQJL-IBGZPJMESA-N 0 3 451.505 -0.360 20 5 JBBDHN O=C(CN1CC[C@@]2(CNC(=O)C2)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001460028885 1070844015 /nfs/dbraw/zinc/84/40/15/1070844015.db2.gz JQZZBWJRQFRQJL-LJQANCHMSA-N 0 3 451.505 -0.360 20 5 JBBDHN CN(C)CCN1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC001531293555 1068893909 /nfs/dbraw/zinc/89/39/09/1068893909.db2.gz HQGZSNQYDBTTCK-KRWDZBQOSA-N 0 3 453.521 -0.020 20 5 JBBDHN CN(C)CCN1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC001531293560 1068893925 /nfs/dbraw/zinc/89/39/25/1068893925.db2.gz HQGZSNQYDBTTCK-QGZVFWFLSA-N 0 3 453.521 -0.020 20 5 JBBDHN CN(CC(=O)N1CCN(C(=O)CN2CCCC2)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001565566828 1069293566 /nfs/dbraw/zinc/29/35/66/1069293566.db2.gz JFAKENZSDHUFBK-UHFFFAOYSA-N 0 3 453.521 -0.018 20 5 JBBDHN CN(C)CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1=O ZINC001586933043 1069318100 /nfs/dbraw/zinc/31/81/00/1069318100.db2.gz YTHAEULFHFLGET-HNNXBMFYSA-N 0 3 453.521 -0.162 20 5 JBBDHN CN(C)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1=O ZINC001586933045 1069318314 /nfs/dbraw/zinc/31/83/14/1069318314.db2.gz YTHAEULFHFLGET-OAHLLOKOSA-N 0 3 453.521 -0.162 20 5 JBBDHN CN(CC(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001597050680 1069356946 /nfs/dbraw/zinc/35/69/46/1069356946.db2.gz QIHFXHPZUBYMHN-KRWDZBQOSA-N 0 3 453.521 -0.020 20 5 JBBDHN CN(CC(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001597050683 1069357031 /nfs/dbraw/zinc/35/70/31/1069357031.db2.gz QIHFXHPZUBYMHN-QGZVFWFLSA-N 0 3 453.521 -0.020 20 5 JBBDHN CN(C)CCN1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1=O ZINC001642888549 1069830438 /nfs/dbraw/zinc/83/04/38/1069830438.db2.gz MYPZSWDXITVTAW-UHFFFAOYSA-N 0 3 454.553 -0.259 20 5 JBBDHN CN(C)CCN(CC(=O)N(C)C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC001642918476 1069830077 /nfs/dbraw/zinc/83/00/77/1069830077.db2.gz KNIJSGQZRJNPHP-UHFFFAOYSA-N 0 3 456.569 -0.013 20 5 JBBDHN CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1(CO)CCOCC1 ZINC001645287213 1069848460 /nfs/dbraw/zinc/84/84/60/1069848460.db2.gz KFTLKFZQKCOJJJ-UHFFFAOYSA-N 0 3 456.521 -0.099 20 5 JBBDHN O=C(CN1CC[C@]2(CNC(=O)C2)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001645456642 1069850989 /nfs/dbraw/zinc/85/09/89/1069850989.db2.gz NSXRANZOQPVVRH-IBGZPJMESA-N 0 3 451.505 -0.360 20 5 JBBDHN O=C(CN1CC[C@@]2(CNC(=O)C2)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001645456643 1069850341 /nfs/dbraw/zinc/85/03/41/1069850341.db2.gz NSXRANZOQPVVRH-LJQANCHMSA-N 0 3 451.505 -0.360 20 5 JBBDHN CN(C)C(=O)[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001653881365 1069888492 /nfs/dbraw/zinc/88/84/92/1069888492.db2.gz XLDQQZWJRGCMFJ-HNNXBMFYSA-N 0 3 453.521 -0.162 20 5 JBBDHN CN(C)C(=O)[C@@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001653881366 1069888720 /nfs/dbraw/zinc/88/87/20/1069888720.db2.gz XLDQQZWJRGCMFJ-OAHLLOKOSA-N 0 3 453.521 -0.162 20 5 JBBDHN CN(C)C(=O)[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001654720698 1069897222 /nfs/dbraw/zinc/89/72/22/1069897222.db2.gz XJZZBNMGLKBSDN-HNNXBMFYSA-N 0 3 453.521 -0.162 20 5 JBBDHN CN(C)C(=O)[C@@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001654720699 1069897633 /nfs/dbraw/zinc/89/76/33/1069897633.db2.gz XJZZBNMGLKBSDN-OAHLLOKOSA-N 0 3 453.521 -0.162 20 5 JBBDHN CNC(=O)[C@@]1(C)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001658458147 1069912299 /nfs/dbraw/zinc/91/22/99/1069912299.db2.gz LCJFQOFHEOCVFD-IBGZPJMESA-N 0 3 453.521 -0.114 20 5 JBBDHN CNC(=O)[C@]1(C)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001658458148 1069912534 /nfs/dbraw/zinc/91/25/34/1069912534.db2.gz LCJFQOFHEOCVFD-LJQANCHMSA-N 0 3 453.521 -0.114 20 5 JBBDHN