smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)cc1OC ZINC000009577112 555374963 /nfs/dbraw/zinc/37/49/63/555374963.db2.gz YMJJALFWADHZOL-QGZVFWFLSA-N 0 3 458.537 -0.765 50 0 JBAAHN COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1OC ZINC000009577115 555374884 /nfs/dbraw/zinc/37/48/84/555374884.db2.gz YMJJALFWADHZOL-KRWDZBQOSA-N 0 3 458.537 -0.765 50 0 JBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009600337 555422865 /nfs/dbraw/zinc/42/28/65/555422865.db2.gz HHTVXBLURXSPDQ-SFHVURJKSA-N 0 3 470.548 -0.621 50 0 JBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009600338 555422817 /nfs/dbraw/zinc/42/28/17/555422817.db2.gz HHTVXBLURXSPDQ-GOSISDBHSA-N 0 3 470.548 -0.621 50 0 JBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000009600384 555423258 /nfs/dbraw/zinc/42/32/58/555423258.db2.gz QODYAKDUYQVZNW-GOSISDBHSA-N 0 3 472.564 -0.375 50 0 JBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000009600385 555423240 /nfs/dbraw/zinc/42/32/40/555423240.db2.gz QODYAKDUYQVZNW-SFHVURJKSA-N 0 3 472.564 -0.375 50 0 JBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000009600459 555423552 /nfs/dbraw/zinc/42/35/52/555423552.db2.gz XDVSDQTWBZDQPQ-GOSISDBHSA-N 0 3 456.565 -0.075 50 0 JBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000009600460 555423610 /nfs/dbraw/zinc/42/36/10/555423610.db2.gz XDVSDQTWBZDQPQ-SFHVURJKSA-N 0 3 456.565 -0.075 50 0 JBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000012080804 555904336 /nfs/dbraw/zinc/90/43/36/555904336.db2.gz OOUPGVCRSUQDLY-AWEZNQCLSA-N 0 3 463.354 -0.410 50 0 JBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000012080805 555904463 /nfs/dbraw/zinc/90/44/63/555904463.db2.gz OOUPGVCRSUQDLY-CQSZACIVSA-N 0 3 463.354 -0.410 50 0 JBAAHN C(COCCN1CCOCCOCCOCC1)OCCN1CCOCCOCCOCC1 ZINC000013617836 555537260 /nfs/dbraw/zinc/53/72/60/555537260.db2.gz SOTBJRWYRFPRLZ-UHFFFAOYSA-N 0 3 464.600 -0.250 50 0 JBAAHN CC(C)NC(=O)CN1CCN(C(=O)c2ccc(N3CCNCC3)c(NS(C)(=O)=O)c2)CC1 ZINC000015730147 555971488 /nfs/dbraw/zinc/97/14/88/555971488.db2.gz XSOWMZUPNLRJNY-UHFFFAOYSA-N 0 3 466.608 -0.250 50 0 JBAAHN CCCNC(=O)CN1CCN(C(=O)c2ccc(N3CCNCC3)c(NS(C)(=O)=O)c2)CC1 ZINC000015730148 555971350 /nfs/dbraw/zinc/97/13/50/555971350.db2.gz HQKRWWJKLQSMHO-UHFFFAOYSA-N 0 3 466.608 -0.248 50 0 JBAAHN CN1CCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)N3CCC4(CC3)OCCO4)C2)CC1 ZINC000020511375 523897734 /nfs/dbraw/zinc/89/77/34/523897734.db2.gz ZRSWLFVCEDLKBV-LJQANCHMSA-N 0 3 473.640 -0.464 50 0 JBAAHN CN1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCC4(CC3)OCCO4)C2)CC1 ZINC000020511377 523896708 /nfs/dbraw/zinc/89/67/08/523896708.db2.gz ZRSWLFVCEDLKBV-IBGZPJMESA-N 0 3 473.640 -0.464 50 0 JBAAHN CNS(=O)(=O)c1cn(CC(=O)N2CCN(C3CCCCC3)CC2)cc1S(=O)(=O)NC ZINC000020565457 555820104 /nfs/dbraw/zinc/82/01/04/555820104.db2.gz KJRBDIHJUVTITF-UHFFFAOYSA-N 0 3 461.610 -0.219 50 0 JBAAHN CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCC(=O)NCCCN1CCc2ccccc2C1 ZINC000021870618 523692972 /nfs/dbraw/zinc/69/29/72/523692972.db2.gz VSPVIZZYMRABIN-QFIPXVFZSA-N 0 3 479.603 -0.841 50 0 JBAAHN CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCC(=O)NCCCN1CCc2ccccc2C1 ZINC000021870621 523693942 /nfs/dbraw/zinc/69/39/42/523693942.db2.gz VSPVIZZYMRABIN-JOCHJYFZSA-N 0 3 479.603 -0.841 50 0 JBAAHN CCN1CCN(CCNC(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCOCC4)ccc3N2C(C)=O)CC1 ZINC000022937763 555990633 /nfs/dbraw/zinc/99/06/33/555990633.db2.gz CDWHYWRMAVQKOX-QFIPXVFZSA-N 0 3 493.630 -0.261 50 0 JBAAHN CCN1CCN(CCNC(=O)[C@H]2Cc3cc(S(=O)(=O)N4CCOCC4)ccc3N2C(C)=O)CC1 ZINC000022937766 555990570 /nfs/dbraw/zinc/99/05/70/555990570.db2.gz CDWHYWRMAVQKOX-JOCHJYFZSA-N 0 3 493.630 -0.261 50 0 JBAAHN COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCN(C)CC2)c1 ZINC000022938560 555991833 /nfs/dbraw/zinc/99/18/33/555991833.db2.gz QJJIPRKBEHKHTH-UHFFFAOYSA-N 0 3 483.635 -0.236 50 0 JBAAHN CS(=O)(=O)Nc1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)ccc1N1CCNCC1 ZINC000033264017 525214592 /nfs/dbraw/zinc/21/45/92/525214592.db2.gz YVTCEZRYWGJCEE-UHFFFAOYSA-N 0 3 478.619 -0.152 50 0 JBAAHN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCN(C)CC2)cc1 ZINC000045945345 525012816 /nfs/dbraw/zinc/01/28/16/525012816.db2.gz XHYQALXXPOVTSQ-UHFFFAOYSA-N 0 3 453.609 -0.245 50 0 JBAAHN COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 ZINC000053147179 563205016 /nfs/dbraw/zinc/20/50/16/563205016.db2.gz RXWNCPJZOCPEPQ-NVWDDTSBSA-N 0 3 471.518 -0.794 50 0 biogenic,in-man JBAAHN COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000073333306 569704387 /nfs/dbraw/zinc/70/43/87/569704387.db2.gz RXWNCPJZOCPEPQ-SYMLNIKLSA-N 0 3 471.518 -0.794 50 0 JBAAHN COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000073333309 569704377 /nfs/dbraw/zinc/70/43/77/569704377.db2.gz RXWNCPJZOCPEPQ-OLXNTDPGSA-N 0 3 471.518 -0.794 50 0 JBAAHN COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000073333313 569704358 /nfs/dbraw/zinc/70/43/58/569704358.db2.gz RXWNCPJZOCPEPQ-YVJCIAGASA-N 0 3 471.518 -0.794 50 0 JBAAHN COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000073333316 569704364 /nfs/dbraw/zinc/70/43/64/569704364.db2.gz RXWNCPJZOCPEPQ-QPOXQSEXSA-N 0 3 471.518 -0.794 50 0 JBAAHN CCOC(=O)CCOCC(COCCC(=O)OCC)(COCCC(=O)OCC)NC(=O)CN ZINC000575628233 1067947683 /nfs/dbraw/zinc/94/76/83/1067947683.db2.gz KCABNSXGKFYHBU-UHFFFAOYSA-N 0 3 478.539 -0.291 50 0 JBAAHN C[C@H](N)C(=O)N1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(O)cc(c2)C(=O)NCCC1 ZINC000952856414 1068630046 /nfs/dbraw/zinc/63/00/46/1068630046.db2.gz DJTAAGTXGFCWML-HOTGVXAUSA-N 0 3 477.562 -0.176 50 0 JBAAHN C[C@@H](N)C(=O)N1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(O)cc(c2)C(=O)NCCC1 ZINC000952856717 1068630036 /nfs/dbraw/zinc/63/00/36/1068630036.db2.gz DJTAAGTXGFCWML-CVEARBPZSA-N 0 3 477.562 -0.176 50 0 JBAAHN CN1CCCN(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)CC1 ZINC000952979084 1068630674 /nfs/dbraw/zinc/63/06/74/1068630674.db2.gz WWRWTPLMKQIZCL-ICSRJNTNSA-N 0 3 484.561 -0.771 50 0 JBAAHN