smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1 ZINC000216821770 557156262 /nfs/dbraw/zinc/15/62/62/557156262.db2.gz LMXZXYUEVHNJAT-UHFFFAOYSA-N 0 3 444.395 2.060 40 70 IEIBHN COc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccccc2)cc1C ZINC000216809983 557156279 /nfs/dbraw/zinc/15/62/79/557156279.db2.gz BNQYTKBQYFIOCD-UHFFFAOYSA-N 0 3 445.585 2.405 40 70 IEIBHN CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccccc2)cc1 ZINC000216814847 557156323 /nfs/dbraw/zinc/15/63/23/557156323.db2.gz CUQPYTWRRDREOY-UHFFFAOYSA-N 0 3 445.585 2.487 40 70 IEIBHN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCN(C)CC1)c1ccccc1 ZINC000216810870 557156391 /nfs/dbraw/zinc/15/63/91/557156391.db2.gz KQXSGNQWQFOONG-UHFFFAOYSA-N 0 3 431.558 2.409 40 70 IEIBHN CN1CCC(Oc2ccc(CNC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)CC1 ZINC000216935922 557163544 /nfs/dbraw/zinc/16/35/44/557163544.db2.gz AYXNJIJYABMUCF-UHFFFAOYSA-N 0 3 449.548 2.381 40 70 IEIBHN CN(c1ccccc1C(=O)NCc1ccc(OC2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000216938752 557163877 /nfs/dbraw/zinc/16/38/77/557163877.db2.gz OEXKWACBMOJKOZ-UHFFFAOYSA-N 0 3 431.558 2.485 40 70 IEIBHN COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(C)CC1 ZINC000216820471 557156315 /nfs/dbraw/zinc/15/63/15/557156315.db2.gz LUVICABSQMCYBN-HXUWFJFHSA-N 0 3 445.585 2.104 40 70 IEIBHN CN1CCC(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000216818875 557156333 /nfs/dbraw/zinc/15/63/33/557156333.db2.gz BWJLVUPOVXBMDZ-HXUWFJFHSA-N 0 3 435.977 2.440 40 70 IEIBHN CN1CCC(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000216818907 557156368 /nfs/dbraw/zinc/15/63/68/557156368.db2.gz BWJLVUPOVXBMDZ-FQEVSTJZSA-N 0 3 435.977 2.440 40 70 IEIBHN CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCN(C)CC3)C2)cc1Cl ZINC000216828076 557156676 /nfs/dbraw/zinc/15/66/76/557156676.db2.gz MSGWUYOXJRTKAS-HNNXBMFYSA-N 0 3 443.997 2.350 40 70 IEIBHN Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NC1CCN(C)CC1 ZINC000216835687 557157034 /nfs/dbraw/zinc/15/70/34/557157034.db2.gz IGRDRFAPDYGPII-UHFFFAOYSA-N 0 3 443.569 2.336 40 70 IEIBHN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCN(C)CC2)cc1C ZINC000216820951 557156296 /nfs/dbraw/zinc/15/62/96/557156296.db2.gz PASHMTYLBBPMBS-NRFANRHFSA-N 0 3 445.585 2.104 40 70 IEIBHN CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCN(C)CC2)C1 ZINC000216828316 557156737 /nfs/dbraw/zinc/15/67/37/557156737.db2.gz KBKAQAPJCQBDGO-OAHLLOKOSA-N 0 3 443.997 2.350 40 70 IEIBHN CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)cc1 ZINC000216832450 557156941 /nfs/dbraw/zinc/15/69/41/557156941.db2.gz OFXVDGKLGUTMQL-UHFFFAOYSA-N 0 3 447.557 2.475 40 70 IEIBHN CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)c2ccccc2)cc1 ZINC000216937164 557163613 /nfs/dbraw/zinc/16/36/13/557163613.db2.gz GQGDNUCKFSRIIX-UHFFFAOYSA-N 0 3 431.558 2.491 40 70 IEIBHN CN1CCC(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1 ZINC000216839609 557157296 /nfs/dbraw/zinc/15/72/96/557157296.db2.gz BBQHCZFUGITOPB-UHFFFAOYSA-N 0 3 429.586 2.351 40 70 IEIBHN CN1CCC(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)CC1 ZINC000216837844 557157386 /nfs/dbraw/zinc/15/73/86/557157386.db2.gz ZXPCLWCSGNYFRE-UHFFFAOYSA-N 0 3 429.970 2.150 40 70 IEIBHN COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C)CC1 ZINC000216820434 557156201 /nfs/dbraw/zinc/15/62/01/557156201.db2.gz LUVICABSQMCYBN-FQEVSTJZSA-N 0 3 445.585 2.104 40 70 IEIBHN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCN(C)CC1)Cc1ccccc1 ZINC000216809806 557156287 /nfs/dbraw/zinc/15/62/87/557156287.db2.gz MQLGXEQIXRISRK-UHFFFAOYSA-N 0 3 445.585 2.405 40 70 IEIBHN CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCN(C)CC3)C2)cc1Cl ZINC000216828038 557156694 /nfs/dbraw/zinc/15/66/94/557156694.db2.gz MSGWUYOXJRTKAS-OAHLLOKOSA-N 0 3 443.997 2.350 40 70 IEIBHN CN1CCC(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)CC1 ZINC000216833065 557157084 /nfs/dbraw/zinc/15/70/84/557157084.db2.gz JQCCPNVOKNWZQM-UHFFFAOYSA-N 0 3 429.542 2.027 40 70 IEIBHN COc1ccc(N(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000216933684 557163183 /nfs/dbraw/zinc/16/31/83/557163183.db2.gz VMGKDJPLXXGKQY-UHFFFAOYSA-N 0 3 431.558 2.409 40 70 IEIBHN Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217014143 557166466 /nfs/dbraw/zinc/16/64/66/557166466.db2.gz BBNVZVDUUMVWSM-UHFFFAOYSA-N 0 3 445.585 2.405 40 70 IEIBHN CN(c1ccc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1)S(C)(=O)=O ZINC000216938635 557163808 /nfs/dbraw/zinc/16/38/08/557163808.db2.gz KABNGUBVBLVKTF-UHFFFAOYSA-N 0 3 431.558 2.485 40 70 IEIBHN Cn1c(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc(=O)c(O)c1CN1CCCCCC1 ZINC000217559985 557171531 /nfs/dbraw/zinc/17/15/31/557171531.db2.gz HSOIAQSJLYVVJJ-RBUKOAKNSA-N 0 3 438.572 2.248 40 70 IEIBHN COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NC2CCN(C)CC2)CC1 ZINC000216828636 557156645 /nfs/dbraw/zinc/15/66/45/557156645.db2.gz DBAIDPVFPYTOEA-UHFFFAOYSA-N 0 3 437.606 2.430 40 70 IEIBHN Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NC1CCN(C)CC1 ZINC000216835536 557156896 /nfs/dbraw/zinc/15/68/96/557156896.db2.gz MRBAXTSRRFUGDQ-UHFFFAOYSA-N 0 3 431.558 2.063 40 70 IEIBHN CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)cc1 ZINC000216830985 557156781 /nfs/dbraw/zinc/15/67/81/557156781.db2.gz UERSQFCHMFYRQR-UHFFFAOYSA-N 0 3 431.558 2.097 40 70 IEIBHN COc1ccc(C(=O)NC2CCN(C)CC2)cc1S(=O)(=O)NCCc1ccccc1 ZINC000216842391 557157397 /nfs/dbraw/zinc/15/73/97/557157397.db2.gz RGASKTTZWSKZSO-UHFFFAOYSA-N 0 3 431.558 2.040 40 70 IEIBHN CN1CCC(Oc2ccc(CNC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)CC1 ZINC000216938045 557163961 /nfs/dbraw/zinc/16/39/61/557163961.db2.gz SVLVEBFQYKSLIU-UHFFFAOYSA-N 0 3 449.548 2.381 40 70 IEIBHN CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC3CC[NH+](C)CC3)cc2)ccc1OC ZINC000216949696 557165270 /nfs/dbraw/zinc/16/52/70/557165270.db2.gz XVGWLMARMSBHIA-UHFFFAOYSA-N 0 3 433.530 2.329 40 70 IEIBHN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCN(C)CC2)cc1 ZINC000216800352 557155908 /nfs/dbraw/zinc/15/59/08/557155908.db2.gz IWRMTHUIKOVTCG-UHFFFAOYSA-N 0 3 445.585 2.139 40 70 IEIBHN COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCN(C)CC2)cc1C ZINC000216820989 557156213 /nfs/dbraw/zinc/15/62/13/557156213.db2.gz PASHMTYLBBPMBS-OAQYLSRUSA-N 0 3 445.585 2.104 40 70 IEIBHN CNC(=O)c1cc(S(=O)(=O)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1OC ZINC000216949723 557165323 /nfs/dbraw/zinc/16/53/23/557165323.db2.gz ZWISQSGPROJAHD-UHFFFAOYSA-N 0 3 447.557 2.006 40 70 IEIBHN CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CCN(C)CC2)CC1 ZINC000216826800 557156786 /nfs/dbraw/zinc/15/67/86/557156786.db2.gz CQINEYGDPGYENJ-UHFFFAOYSA-N 0 3 443.997 2.350 40 70 IEIBHN COc1ccccc1N(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000216937744 557163774 /nfs/dbraw/zinc/16/37/74/557163774.db2.gz YQHRVVRDDAVMJD-UHFFFAOYSA-N 0 3 431.558 2.409 40 70 IEIBHN CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(OC2CCN(C)CC2)cc1)c1ccccc1 ZINC000216940306 557164209 /nfs/dbraw/zinc/16/42/09/557164209.db2.gz SDLOSSXZAFCWRD-UHFFFAOYSA-N 0 3 446.573 2.411 40 70 IEIBHN Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCN(C)CC2)cc1 ZINC000216797720 557155900 /nfs/dbraw/zinc/15/59/00/557155900.db2.gz RBMJQUBWQBEMCN-UHFFFAOYSA-N 0 3 429.586 2.439 40 70 IEIBHN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(C)CC3)CC2)cc1Cl ZINC000216827885 557156609 /nfs/dbraw/zinc/15/66/09/557156609.db2.gz XUIXUDYVOQEGNZ-UHFFFAOYSA-N 0 3 443.997 2.350 40 70 IEIBHN CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCN(C)CC2)C1 ZINC000216828350 557156683 /nfs/dbraw/zinc/15/66/83/557156683.db2.gz KBKAQAPJCQBDGO-HNNXBMFYSA-N 0 3 443.997 2.350 40 70 IEIBHN COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)cc1 ZINC000216832144 557157065 /nfs/dbraw/zinc/15/70/65/557157065.db2.gz AMQHPLMMWYXTQM-UHFFFAOYSA-N 0 3 433.530 2.085 40 70 IEIBHN COc1ccc(N(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1OC ZINC000216932884 557162744 /nfs/dbraw/zinc/16/27/44/557162744.db2.gz FPFOHAVAMXTTFK-UHFFFAOYSA-N 0 3 447.557 2.110 40 70 IEIBHN CN1CCC(Oc2ccc(CNC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)CC1 ZINC000216935791 557163515 /nfs/dbraw/zinc/16/35/15/557163515.db2.gz DMKQSKAVPMXNAK-UHFFFAOYSA-N 0 3 449.548 2.381 40 70 IEIBHN CC1CCN(Cc2c(O)c(=O)cc(CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)n2C)CC1 ZINC000217562087 557171433 /nfs/dbraw/zinc/17/14/33/557171433.db2.gz RRJHGBUWGMKKPK-RBUKOAKNSA-N 0 3 438.572 2.104 40 70 IEIBHN COc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccccc2)cc1 ZINC000216800174 557155948 /nfs/dbraw/zinc/15/59/48/557155948.db2.gz YGDBJQZXYPZJNA-UHFFFAOYSA-N 0 3 431.558 2.097 40 70 IEIBHN C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)cc1)c1ccccc1 ZINC000216829947 557156746 /nfs/dbraw/zinc/15/67/46/557156746.db2.gz CXXCPKBZWFFVLQ-KRWDZBQOSA-N 0 3 431.558 2.315 40 70 IEIBHN CN1CCC(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 ZINC000216832609 557157005 /nfs/dbraw/zinc/15/70/05/557157005.db2.gz XVFXSOZXQKNBIG-UHFFFAOYSA-N 0 3 443.569 2.417 40 70 IEIBHN CN1CCC(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)CC1 ZINC000216837572 557157308 /nfs/dbraw/zinc/15/73/08/557157308.db2.gz LYBLIJWZSHEFOB-UHFFFAOYSA-N 0 3 429.970 2.104 40 70 IEIBHN COc1ccc(OC)c(N(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000216932851 557162714 /nfs/dbraw/zinc/16/27/14/557162714.db2.gz VDTZKZYMQOUWBY-UHFFFAOYSA-N 0 3 447.557 2.110 40 70 IEIBHN CCOc1ccc(N(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000216932819 557162733 /nfs/dbraw/zinc/16/27/33/557162733.db2.gz QLXHEWJILBBYHO-UHFFFAOYSA-N 0 3 431.558 2.491 40 70 IEIBHN CCOc1ccccc1N(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1ccccc1 ZINC000216932787 557162837 /nfs/dbraw/zinc/16/28/37/557162837.db2.gz NAPMWSLHWDODAK-UHFFFAOYSA-N 0 3 431.558 2.491 40 70 IEIBHN CN1CCC(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1 ZINC000216936303 557163588 /nfs/dbraw/zinc/16/35/88/557163588.db2.gz NCUWBBOAVSZXSN-UHFFFAOYSA-N 0 3 427.876 2.335 40 70 IEIBHN C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NC2CCN(C)CC2)cc1)c1ccccc1 ZINC000216829916 557156663 /nfs/dbraw/zinc/15/66/63/557156663.db2.gz CXXCPKBZWFFVLQ-QGZVFWFLSA-N 0 3 431.558 2.315 40 70 IEIBHN CN1CCC(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1 ZINC000216939205 557163975 /nfs/dbraw/zinc/16/39/75/557163975.db2.gz ZQTMERFRDQLNSO-UHFFFAOYSA-N 0 3 431.558 2.242 40 70 IEIBHN