smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccccc2Cl)cc1 ZINC000216805524 569879543 /nfs/dbraw/zinc/87/95/43/569879543.db2.gz YZOZVOXPDXVUAX-UHFFFAOYSA-N 0 3 450.004 3.050 40 70 JGIBHN CN1CCC(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000216801256 569879356 /nfs/dbraw/zinc/87/93/56/569879356.db2.gz RTXSCEGLAFCWJK-UHFFFAOYSA-N 0 3 470.422 3.395 40 70 JGIBHN COc1ccc(N(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl ZINC000216813116 569879461 /nfs/dbraw/zinc/87/94/61/569879461.db2.gz VPRNSFGVMOOURG-UHFFFAOYSA-N 0 3 496.029 3.071 40 70 JGIBHN Cc1ccc(CN(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000216808722 569879509 /nfs/dbraw/zinc/87/95/09/569879509.db2.gz VCKAEHIPYUQKIM-UHFFFAOYSA-N 0 3 457.640 3.322 40 70 JGIBHN Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)c2ccc(Cl)cc2C)cc1 ZINC000216933880 569879815 /nfs/dbraw/zinc/87/98/15/569879815.db2.gz KJQPRQOLWNYHHE-UHFFFAOYSA-N 0 3 450.004 3.363 40 70 JGIBHN CC1(C)NC(=N)NC(=N)N1c1ccc(OCc2ccc(S(=O)(=O)F)c(Cl)c2)c(Cl)c1 ZINC000043307749 563169383 /nfs/dbraw/zinc/16/93/83/563169383.db2.gz NVRULPOEDQNQDU-UHFFFAOYSA-N 0 3 474.345 3.416 40 70 JGIBHN CC1(C)NC(=N)NC(=N)N1c1ccc(OCCCOc2ccc(S(=O)(=O)F)cc2)c(Cl)c1 ZINC000043834621 563171118 /nfs/dbraw/zinc/17/11/18/563171118.db2.gz WOZWTYPOZZHVFU-UHFFFAOYSA-N 0 3 483.953 3.032 40 70 JGIBHN CN1CCC(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000216806060 569879539 /nfs/dbraw/zinc/87/95/39/569879539.db2.gz OYUNHRKSUUFHMH-UHFFFAOYSA-N 0 3 484.449 3.437 40 70 JGIBHN Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2cccc(Cl)c2)cc1 ZINC000216805168 569879381 /nfs/dbraw/zinc/87/93/81/569879381.db2.gz NEJPITYVCTVAIH-UHFFFAOYSA-N 0 3 450.004 3.050 40 70 JGIBHN Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)cc1Cl ZINC000216833971 569879706 /nfs/dbraw/zinc/87/97/06/569879706.db2.gz QHHYIGCOJPJVLT-UHFFFAOYSA-N 0 3 451.976 3.038 40 70 JGIBHN Cc1ccc(CN(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000216806386 569879487 /nfs/dbraw/zinc/87/94/87/569879487.db2.gz FKGHTQPKCXCJEC-UHFFFAOYSA-N 0 3 494.455 3.159 40 70 JGIBHN Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccc(Br)cc2)cc1 ZINC000216804248 569879437 /nfs/dbraw/zinc/87/94/37/569879437.db2.gz DAGJYBVDIZGNCA-UHFFFAOYSA-N 0 3 494.455 3.159 40 70 JGIBHN CC1(C)NC(=N)NC(=N)N1c1ccc(OCCCCOc2ccc(S(=O)(=O)F)cc2)c(Cl)c1 ZINC000043307528 563169400 /nfs/dbraw/zinc/16/94/00/563169400.db2.gz HOFXDBPVYRZUDG-UHFFFAOYSA-N 0 3 497.980 3.422 40 70 JGIBHN CN1CCC(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000216802108 569879408 /nfs/dbraw/zinc/87/94/08/569879408.db2.gz XEIJGXRVCVMGPD-UHFFFAOYSA-N 0 3 470.422 3.395 40 70 JGIBHN CN1CCC(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000216805350 569879404 /nfs/dbraw/zinc/87/94/04/569879404.db2.gz YOTYPYICBIUOQF-UHFFFAOYSA-N 0 3 470.422 3.395 40 70 JGIBHN Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)NC1CC[NH+](C)CC1 ZINC000216836565 569879669 /nfs/dbraw/zinc/87/96/69/569879669.db2.gz XSZZGKBBCNYNSS-UHFFFAOYSA-N 0 3 451.976 3.038 40 70 JGIBHN Cn1c(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc(=O)c(O)c1CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000217562967 569880317 /nfs/dbraw/zinc/88/03/17/569880317.db2.gz BMWNCWWOEBAAQB-KJIDJHTKSA-N 0 3 492.664 3.273 40 70 JGIBHN Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCN(C)CC2)c(C)c1 ZINC000216808550 569879511 /nfs/dbraw/zinc/87/95/11/569879511.db2.gz JEROJXXFFKYMBN-UHFFFAOYSA-N 0 3 457.640 3.056 40 70 JGIBHN Cc1ccc(CN(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000216802260 569879402 /nfs/dbraw/zinc/87/94/02/569879402.db2.gz IVIKYLFTZQYJHY-UHFFFAOYSA-N 0 3 450.004 3.050 40 70 JGIBHN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCN(C)CC1)c1ccc(Cl)cc1 ZINC000216811216 569879503 /nfs/dbraw/zinc/87/95/03/569879503.db2.gz DTCIDOVRXQZINA-UHFFFAOYSA-N 0 3 466.003 3.063 40 70 JGIBHN C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000216833517 569879658 /nfs/dbraw/zinc/87/96/58/569879658.db2.gz CXBZXWLTNZIMLD-UHFFFAOYSA-N 0 3 471.501 3.095 40 70 JGIBHN CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)c(Cl)c2)cc1 ZINC000216838823 569879691 /nfs/dbraw/zinc/87/96/91/569879691.db2.gz NEGXASPWNQIDEV-UHFFFAOYSA-N 0 3 482.002 3.129 40 70 JGIBHN CN1CCC(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000216801768 569879443 /nfs/dbraw/zinc/87/94/43/569879443.db2.gz NGEWZWRHAZSDOF-UHFFFAOYSA-N 0 3 470.422 3.395 40 70 JGIBHN Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2c(F)cccc2Cl)cc1 ZINC000216803871 569879392 /nfs/dbraw/zinc/87/93/92/569879392.db2.gz UMMLNQPWKPCACP-UHFFFAOYSA-N 0 3 467.994 3.189 40 70 JGIBHN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCN(C)CC1)c1ccc(C)c(Cl)c1 ZINC000216813277 569879479 /nfs/dbraw/zinc/87/94/79/569879479.db2.gz MXKDDVFEMIJRJR-UHFFFAOYSA-N 0 3 480.030 3.371 40 70 JGIBHN Cc1ccccc1CN(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000216805895 569879549 /nfs/dbraw/zinc/87/95/49/569879549.db2.gz ZHHNVJFWCIXPTI-UHFFFAOYSA-N 0 3 450.004 3.050 40 70 JGIBHN Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)c2ccc(C)c(Cl)c2)cc1 ZINC000216933928 569879829 /nfs/dbraw/zinc/87/98/29/569879829.db2.gz SVTBHDWSLCRECC-UHFFFAOYSA-N 0 3 450.004 3.363 40 70 JGIBHN Cc1ccc(N(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000216937953 569879879 /nfs/dbraw/zinc/87/98/79/569879879.db2.gz SPEVHTVMAPXXRR-UHFFFAOYSA-N 0 3 450.004 3.363 40 70 JGIBHN Cc1cccc(CN(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000216802566 569879429 /nfs/dbraw/zinc/87/94/29/569879429.db2.gz IEYPKPOMKAYFNB-UHFFFAOYSA-N 0 3 450.004 3.050 40 70 JGIBHN CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccccc2)cc1Cl ZINC000216815692 569879527 /nfs/dbraw/zinc/87/95/27/569879527.db2.gz AXPIBYNZIKSMGE-UHFFFAOYSA-N 0 3 480.030 3.140 40 70 JGIBHN Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccc(Cl)cc2)cc1 ZINC000216798458 569879385 /nfs/dbraw/zinc/87/93/85/569879385.db2.gz SPQKOQOZSYAOKO-UHFFFAOYSA-N 0 3 450.004 3.050 40 70 JGIBHN CN1CCC(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000216802748 569879400 /nfs/dbraw/zinc/87/94/00/569879400.db2.gz YVKMWQFGQSZNHM-UHFFFAOYSA-N 0 3 470.422 3.395 40 70 JGIBHN