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)N[C@@H](C)C(=O)NC2CCN(C)CC2)cc1Cl ZINC000216817286 531027519 /nfs/dbraw/zinc/02/75/19/531027519.db2.gz HZYZTKOWUHKENS-NSHDSACASA-N 0 3 389.905 1.226 40 70 GDIBHN CN1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 ZINC000216821923 570307772 /nfs/dbraw/zinc/30/77/72/570307772.db2.gz OZZNIFZFQICLIG-UHFFFAOYSA-N 0 3 383.489 1.437 40 70 GDIBHN CN(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000216807011 531027544 /nfs/dbraw/zinc/02/75/44/531027544.db2.gz SGQIKONCYUBCAY-UHFFFAOYSA-N 0 3 394.324 1.824 40 70 GDIBHN COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NC1CCN(C)CC1 ZINC000216815198 531026983 /nfs/dbraw/zinc/02/69/83/531026983.db2.gz MLYAWQYGZVRDMN-UHFFFAOYSA-N 0 3 389.905 1.180 40 70 GDIBHN Cc1cc(OCC(=O)NCCCN2CCN(C)CC2)ccc1Br ZINC000216950371 531027444 /nfs/dbraw/zinc/02/74/44/531027444.db2.gz YYELJGGYBSLUAC-UHFFFAOYSA-N 0 3 384.318 1.890 40 70 GDIBHN CN(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000216809091 570307426 /nfs/dbraw/zinc/30/74/26/570307426.db2.gz QSKRPMRTUZEIBS-UHFFFAOYSA-N 0 3 375.494 1.671 40 70 GDIBHN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCN(C)CC3)CC2)cc1 ZINC000216899636 570309103 /nfs/dbraw/zinc/30/91/03/570309103.db2.gz VXLLDSICZVGUBW-UHFFFAOYSA-N 0 3 379.526 1.560 40 70 GDIBHN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)cc1 ZINC000216834264 570307586 /nfs/dbraw/zinc/30/75/86/570307586.db2.gz WQWYEPKLRXPYLT-UHFFFAOYSA-N 0 3 383.514 1.306 40 70 GDIBHN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CCCN(C)C1 ZINC000216915740 570309531 /nfs/dbraw/zinc/30/95/31/570309531.db2.gz RRFLRNWJDXYNIR-AWEZNQCLSA-N 0 3 381.498 1.760 40 70 GDIBHN COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)NC1CCN(C)CC1 ZINC000216818378 531027119 /nfs/dbraw/zinc/02/71/19/531027119.db2.gz YHNZIXWHRMCZBH-LLVKDONJSA-N 0 3 389.905 1.226 40 70 GDIBHN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CCCN(C)C1 ZINC000216915712 570309649 /nfs/dbraw/zinc/30/96/49/570309649.db2.gz RRFLRNWJDXYNIR-CQSZACIVSA-N 0 3 381.498 1.760 40 70 GDIBHN COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC2CCN(C)CC2)cc1Cl ZINC000216817321 531027394 /nfs/dbraw/zinc/02/73/94/531027394.db2.gz HZYZTKOWUHKENS-LLVKDONJSA-N 0 3 389.905 1.226 40 70 GDIBHN CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)cc1 ZINC000216830638 570307812 /nfs/dbraw/zinc/30/78/12/570307812.db2.gz TWRUBLZBELIAEV-AWEZNQCLSA-N 0 3 383.514 1.353 40 70 GDIBHN CN1CCC(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000216829767 570307861 /nfs/dbraw/zinc/30/78/61/570307861.db2.gz VWKIAUOIHHODIS-UHFFFAOYSA-N 0 3 381.498 1.060 40 70 GDIBHN CN1CCC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 ZINC000216823510 570307744 /nfs/dbraw/zinc/30/77/44/570307744.db2.gz PARJAGLRHNYRMC-CQSZACIVSA-N 0 3 383.489 1.437 40 70 GDIBHN CN1C[C@]2(C)CN(C(=S)NC(=O)c3ccc(Cl)cc3)C[C@](C)(C1)[C@@H]2O ZINC000217838943 531027293 /nfs/dbraw/zinc/02/72/93/531027293.db2.gz YVRACPAMLJHOJU-XGWQRUHWSA-N 0 3 381.929 1.989 40 70 GDIBHN CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NC2CCN(C)CC2)cc1 ZINC000216840505 570308208 /nfs/dbraw/zinc/30/82/08/570308208.db2.gz CSXLNBSIVNZORI-UHFFFAOYSA-N 0 3 381.542 1.860 40 70 GDIBHN CCN(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000216816201 570307900 /nfs/dbraw/zinc/30/79/00/570307900.db2.gz QWCIQRWQNMDWLM-UHFFFAOYSA-N 0 3 383.514 1.225 40 70 GDIBHN Cc1ccc(NC(=O)C2CCN(C)CC2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216922684 570309417 /nfs/dbraw/zinc/30/94/17/570309417.db2.gz RKYSMBFYLNTNKV-UHFFFAOYSA-N 0 3 394.541 1.211 40 70 GDIBHN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC2CCN(C)CC2)cc1 ZINC000216810157 570307309 /nfs/dbraw/zinc/30/73/09/570307309.db2.gz SYTJONBHUQXZQI-UHFFFAOYSA-N 0 3 383.514 1.306 40 70 GDIBHN CCCNS(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)c(C)c1 ZINC000216836128 570308308 /nfs/dbraw/zinc/30/83/08/570308308.db2.gz VSENTXJVHGQLJE-UHFFFAOYSA-N 0 3 383.514 1.273 40 70 GDIBHN CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CCN(C)CC2)cc1C ZINC000216818073 570307609 /nfs/dbraw/zinc/30/76/09/570307609.db2.gz ADRFWFHNONKXJU-AWEZNQCLSA-N 0 3 383.514 1.271 40 70 GDIBHN COc1ccc(C(=O)NC2CCN(C)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000216841882 570308237 /nfs/dbraw/zinc/30/82/37/570308237.db2.gz BMJZWARWTJWQJE-UHFFFAOYSA-N 0 3 395.525 1.694 40 70 GDIBHN CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)cc1 ZINC000216830606 570307838 /nfs/dbraw/zinc/30/78/38/570307838.db2.gz TWRUBLZBELIAEV-CQSZACIVSA-N 0 3 383.514 1.353 40 70 GDIBHN CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NC2CCN(C)CC2)cc1 ZINC000216838959 570308170 /nfs/dbraw/zinc/30/81/70/570308170.db2.gz UZFMGISOCMJJIR-UHFFFAOYSA-N 0 3 381.542 1.764 40 70 GDIBHN Cc1ccc(NC(=O)[C@@H]2CCCN(C)C2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216914058 570309040 /nfs/dbraw/zinc/30/90/40/570309040.db2.gz KLHZOLWUTPTXBC-MRXNPFEDSA-N 0 3 394.541 1.211 40 70 GDIBHN COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)NC1CCN(C)CC1 ZINC000216818345 531027127 /nfs/dbraw/zinc/02/71/27/531027127.db2.gz YHNZIXWHRMCZBH-NSHDSACASA-N 0 3 389.905 1.226 40 70 GDIBHN CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC2CCN(C)CC2)cc1C ZINC000216818108 570307633 /nfs/dbraw/zinc/30/76/33/570307633.db2.gz ADRFWFHNONKXJU-CQSZACIVSA-N 0 3 383.514 1.271 40 70 GDIBHN Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NC1CCN(C)CC1 ZINC000216835250 570307843 /nfs/dbraw/zinc/30/78/43/570307843.db2.gz YUGUYIJLCAFDCW-UHFFFAOYSA-N 0 3 383.514 1.271 40 70 GDIBHN Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NC1CCN(C)CC1 ZINC000216834820 570307831 /nfs/dbraw/zinc/30/78/31/570307831.db2.gz ITKVCPCYDVTEIK-UHFFFAOYSA-N 0 3 397.541 1.519 40 70 GDIBHN CCN(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1cc(C)ccc1OC ZINC000216812592 570307891 /nfs/dbraw/zinc/30/78/91/570307891.db2.gz RLJGIKYSMWVWES-UHFFFAOYSA-N 0 3 383.514 1.225 40 70 GDIBHN CN1CCC(NC(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1 ZINC000216839873 570308130 /nfs/dbraw/zinc/30/81/30/570308130.db2.gz NORPLACURPBVRX-UHFFFAOYSA-N 0 3 381.542 1.906 40 70 GDIBHN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(C)CC1 ZINC000216923206 570309387 /nfs/dbraw/zinc/30/93/87/570309387.db2.gz FDSQPJCFTLTLKC-UHFFFAOYSA-N 0 3 381.498 1.760 40 70 GDIBHN COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCN(C)CC2)cc1Cl ZINC000216810334 531027103 /nfs/dbraw/zinc/02/71/03/531027103.db2.gz PMRZKBBLOJYUIQ-UHFFFAOYSA-N 0 3 389.905 1.180 40 70 GDIBHN CN1CCC(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000216893458 570309021 /nfs/dbraw/zinc/30/90/21/570309021.db2.gz DRHCTBBUKUQIDL-UHFFFAOYSA-N 0 3 381.498 1.378 40 70 GDIBHN CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)cc1 ZINC000216830464 570307694 /nfs/dbraw/zinc/30/76/94/570307694.db2.gz ROIQUQKKZLATGQ-UHFFFAOYSA-N 0 3 383.514 1.210 40 70 GDIBHN CN1CCC(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1 ZINC000216830168 222578093 /nfs/dbraw/zinc/57/80/93/222578093.db2.gz HXBYLUUOSKRLMB-UHFFFAOYSA-N 0 3 395.525 1.497 40 70 GDIBHN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)c(C)c1 ZINC000216837287 570308112 /nfs/dbraw/zinc/30/81/12/570308112.db2.gz WRDMTNWRPZKDEJ-UHFFFAOYSA-N 0 3 397.541 1.615 40 70 GDIBHN CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCN(C)CC2)cc1C ZINC000216813802 570307894 /nfs/dbraw/zinc/30/78/94/570307894.db2.gz IBOLIDZCEGWRIZ-UHFFFAOYSA-N 0 3 383.514 1.225 40 70 GDIBHN CN1CCC(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)CC1 ZINC000216939051 531027207 /nfs/dbraw/zinc/02/72/07/531027207.db2.gz VWLCYLGPKRTDJW-UHFFFAOYSA-N 0 3 394.324 1.970 40 70 GDIBHN CCCCNS(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)cc1 ZINC000216833208 570307904 /nfs/dbraw/zinc/30/79/04/570307904.db2.gz IZRGQTFAMKHDJK-UHFFFAOYSA-N 0 3 383.514 1.354 40 70 GDIBHN CCN(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1cc(F)ccc1OC ZINC000216816031 570307853 /nfs/dbraw/zinc/30/78/53/570307853.db2.gz AQWWFULAWDQGJS-UHFFFAOYSA-N 0 3 387.477 1.055 40 70 GDIBHN Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NC1CCN(C)CC1 ZINC000216835387 570307704 /nfs/dbraw/zinc/30/77/04/570307704.db2.gz RIHGOUURTVGBAD-UHFFFAOYSA-N 0 3 395.525 1.369 40 70 GDIBHN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC2CCN(C)CC2)cc1C ZINC000216815035 570307625 /nfs/dbraw/zinc/30/76/25/570307625.db2.gz QAUXOFMRGSONRS-UHFFFAOYSA-N 0 3 397.541 1.615 40 70 GDIBHN Cc1ccc(NC(=O)[C@H]2CCCN(C)C2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216914081 570309383 /nfs/dbraw/zinc/30/93/83/570309383.db2.gz KLHZOLWUTPTXBC-INIZCTEOSA-N 0 3 394.541 1.211 40 70 GDIBHN