smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](C[S@@](C)=O)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000768448971 1080566479 /nfs/dbraw/zinc/56/64/79/1080566479.db2.gz QIKTVMXYGHZMEC-SSINHNECSA-N -2 1 416.546 2.094 20 10 HECDML COC(=O)[C@H]1CCCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769721502 1078535676 /nfs/dbraw/zinc/53/56/76/1078535676.db2.gz AMLJURPXGHBNHI-CQSZACIVSA-N -2 1 424.500 2.422 20 10 HECDML NC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769958449 1078651858 /nfs/dbraw/zinc/65/18/58/1078651858.db2.gz QMUQIKCHRYOLEU-JSGCOSHPSA-N -2 1 423.516 2.028 20 10 HECDML O=C(NC[C@H](O)c1cccnc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000772509544 1079906638 /nfs/dbraw/zinc/90/66/38/1079906638.db2.gz PDHVQSWNOBSOTP-INIZCTEOSA-N -2 1 419.484 2.113 20 10 HECDML COC(=O)C[C@@H]1CCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000772584682 1079945788 /nfs/dbraw/zinc/94/57/88/1079945788.db2.gz YVRLHWPNJKHDCS-ZDUSSCGKSA-N -2 1 424.500 2.422 20 10 HECDML C[C@@H](C[S@](C)=O)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000768448955 1080566342 /nfs/dbraw/zinc/56/63/42/1080566342.db2.gz QIKTVMXYGHZMEC-FTJNGKRUSA-N -2 1 416.546 2.094 20 10 HECDML Cc1cc(C(=O)NCc2ccc(N3CCSCC3)cc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000740750691 1076234259 /nfs/dbraw/zinc/23/42/59/1076234259.db2.gz YLPAEICVMAMSJV-UHFFFAOYSA-N -2 1 411.487 2.228 20 10 HECDML CS[C@H](CO)[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769340490 1081048731 /nfs/dbraw/zinc/04/87/31/1081048731.db2.gz KYAPEHMKDRCJLO-QMTHXVAHSA-N -2 1 416.546 2.097 20 10 HECDML CCOC(=O)C(C)(C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769757781 1078543009 /nfs/dbraw/zinc/54/30/09/1078543009.db2.gz FAZLXZGNZIWGSQ-UHFFFAOYSA-N -2 1 412.489 2.326 20 10 HECDML CC[C@@](C)(NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(=O)OC ZINC000769741452 1078555068 /nfs/dbraw/zinc/55/50/68/1078555068.db2.gz BPYDZLNLPIBWBC-QGZVFWFLSA-N -2 1 412.489 2.326 20 10 HECDML COCCn1ccc(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])n1 ZINC000769748182 1078557990 /nfs/dbraw/zinc/55/79/90/1078557990.db2.gz BUMIQDZXOGNQBG-UHFFFAOYSA-N -2 1 422.488 2.350 20 10 HECDML CCC(CC)(NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(N)=O ZINC000769743956 1078556765 /nfs/dbraw/zinc/55/67/65/1078556765.db2.gz ITJXFVLRJXATLE-UHFFFAOYSA-N -2 1 411.505 2.028 20 10 HECDML NC(=O)c1ccc(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])cn1 ZINC000770010173 1078685972 /nfs/dbraw/zinc/68/59/72/1078685972.db2.gz ZHYHRYUTGKGYIK-UHFFFAOYSA-N -2 1 418.456 2.001 20 10 HECDML COc1ccc(N2CCCN(C(=O)c3cc(C)c4c(=O)[n-]c(=O)nc-4[n-]3)CC2)cc1 ZINC000740740972 1076230066 /nfs/dbraw/zinc/23/00/66/1076230066.db2.gz IBWNAPDDWVHXGT-UHFFFAOYSA-N -2 1 409.446 2.106 20 10 HECDML CCOC(=O)[C@H]1CCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000768548572 1080651813 /nfs/dbraw/zinc/65/18/13/1080651813.db2.gz WQTKSZMPVKFQKE-CQSZACIVSA-N -2 1 424.500 2.422 20 10 HECDML O=C(NCCSCCCO)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769228263 1081009065 /nfs/dbraw/zinc/00/90/65/1081009065.db2.gz RZJUDBSDEWBWHD-UHFFFAOYSA-N -2 1 416.546 2.100 20 10 HECDML NC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769958451 1078652370 /nfs/dbraw/zinc/65/23/70/1078652370.db2.gz QMUQIKCHRYOLEU-TZMCWYRMSA-N -2 1 423.516 2.028 20 10 HECDML CC1(C)OC[C@H](CNC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])O1 ZINC000769222724 1081007199 /nfs/dbraw/zinc/00/71/99/1081007199.db2.gz KVEGZJKQGXNTQT-LBPRGKRZSA-N -2 1 412.489 2.136 20 10 HECDML Cn1cccc(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])c1=O ZINC000769826146 1078589768 /nfs/dbraw/zinc/58/97/68/1078589768.db2.gz LLQGEGXUTPODOB-UHFFFAOYSA-N -2 1 405.457 2.206 20 10 HECDML CC[C@](C)(NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(=O)OC ZINC000769741451 1078555039 /nfs/dbraw/zinc/55/50/39/1078555039.db2.gz BPYDZLNLPIBWBC-KRWDZBQOSA-N -2 1 412.489 2.326 20 10 HECDML NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769958450 1078651827 /nfs/dbraw/zinc/65/18/27/1078651827.db2.gz QMUQIKCHRYOLEU-OCCSQVGLSA-N -2 1 423.516 2.028 20 10 HECDML CCOC(=O)C1(CNC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CC1 ZINC000771601845 1079393225 /nfs/dbraw/zinc/39/32/25/1079393225.db2.gz LGULKYNCRCSIGM-UHFFFAOYSA-N -2 1 424.500 2.328 20 10 HECDML CS[C@@H](CO)[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769340488 1081048851 /nfs/dbraw/zinc/04/88/51/1081048851.db2.gz KYAPEHMKDRCJLO-HZMBPMFUSA-N -2 1 416.546 2.097 20 10 HECDML COC(=O)C(C)(C)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769764005 1078544985 /nfs/dbraw/zinc/54/49/85/1078544985.db2.gz JWTKHZDJXMBVES-UHFFFAOYSA-N -2 1 412.489 2.278 20 10 HECDML O=C(NCc1ccc(=O)[nH]c1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769880196 1078641129 /nfs/dbraw/zinc/64/11/29/1078641129.db2.gz BDLZEPRVDZTMEM-UHFFFAOYSA-N -2 1 405.457 2.285 20 10 HECDML COc1ccc(N2CCC(NC(=O)c3cc(C)c4c(=O)[n-]c(=O)nc-4[n-]3)CC2)cc1 ZINC000740701200 1076226462 /nfs/dbraw/zinc/22/64/62/1076226462.db2.gz ZPIBDNVXEGOUAZ-UHFFFAOYSA-N -2 1 409.446 2.152 20 10 HECDML O=C(N[C@H]1CCc2cncn2C1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000804335045 1079371065 /nfs/dbraw/zinc/37/10/65/1079371065.db2.gz QBCHTJBRIYOXPG-ZDUSSCGKSA-N -2 1 418.500 2.196 20 10 HECDML COc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2C)c([N-]S(=O)(=O)C(F)F)c1 ZINC000769629725 1081148413 /nfs/dbraw/zinc/14/84/13/1081148413.db2.gz CKYWTUNKEXUQFC-UHFFFAOYSA-N -2 1 422.431 2.474 20 10 HECDML COC(=O)[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(C)C ZINC000769654590 1078490231 /nfs/dbraw/zinc/49/02/31/1078490231.db2.gz XGCYQVMONSNTRZ-OAHLLOKOSA-N -2 1 412.489 2.182 20 10 HECDML COC(=O)C1(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCC1 ZINC000770078066 1078710847 /nfs/dbraw/zinc/71/08/47/1078710847.db2.gz ZQEDDYHPEHQNBY-UHFFFAOYSA-N -2 1 410.473 2.080 20 10 HECDML O=C(NC[C@@H](O)c1cccnc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000772509550 1079906748 /nfs/dbraw/zinc/90/67/48/1079906748.db2.gz PDHVQSWNOBSOTP-MRXNPFEDSA-N -2 1 419.484 2.113 20 10 HECDML COC(=O)C1(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCCC1 ZINC000769716404 1078533425 /nfs/dbraw/zinc/53/34/25/1078533425.db2.gz IXEAPSJVHYWWNY-UHFFFAOYSA-N -2 1 424.500 2.470 20 10 HECDML O=C(N[C@@H](CO)CC(F)(F)F)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000771197378 1079199909 /nfs/dbraw/zinc/19/99/09/1079199909.db2.gz SHTJSIRBIZCNOV-SNVBAGLBSA-N -2 1 424.422 2.298 20 10 HECDML COC(=O)C[C@H]1CCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000772584680 1079945388 /nfs/dbraw/zinc/94/53/88/1079945388.db2.gz YVRLHWPNJKHDCS-CYBMUJFWSA-N -2 1 424.500 2.422 20 10 HECDML COC(=O)CC1(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCC1 ZINC000769956491 1078651319 /nfs/dbraw/zinc/65/13/19/1078651319.db2.gz CIAYMLSTGAHRLF-UHFFFAOYSA-N -2 1 424.500 2.470 20 10 HECDML CN(CCc1cnccn1)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000771303222 1079275832 /nfs/dbraw/zinc/27/58/32/1079275832.db2.gz PUTZGJPWHWAFPB-UHFFFAOYSA-N -2 1 418.500 2.359 20 10 HECDML COCCOCCCNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769627709 1081145500 /nfs/dbraw/zinc/14/55/00/1081145500.db2.gz XFDDAYWHEDJNFR-UHFFFAOYSA-N -2 1 414.505 2.037 20 10 HECDML COC(=O)CC(C)(C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769908248 1078629532 /nfs/dbraw/zinc/62/95/32/1078629532.db2.gz NCKQKQCFEHNEEU-UHFFFAOYSA-N -2 1 412.489 2.326 20 10 HECDML COC(=O)[C@@](C)(NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C1CC1 ZINC000769878369 1078640609 /nfs/dbraw/zinc/64/06/09/1078640609.db2.gz CYBODPIDNPVOHA-SFHVURJKSA-N -2 1 424.500 2.326 20 10 HECDML Cc1cc(C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746167264 1078814200 /nfs/dbraw/zinc/81/42/00/1078814200.db2.gz DCCIRMXYIAIKBR-CYBMUJFWSA-N -2 1 409.446 2.072 20 10 HECDML NC(=O)CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C1CCCC1 ZINC000769708213 1078530287 /nfs/dbraw/zinc/53/02/87/1078530287.db2.gz BIWPHAGVCXSCJR-UHFFFAOYSA-N -2 1 423.516 2.125 20 10 HECDML NC(=O)C[C@H]1CCCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769739088 1078554162 /nfs/dbraw/zinc/55/41/62/1078554162.db2.gz ZVPPIEFPCQGOQJ-CYBMUJFWSA-N -2 1 423.516 2.125 20 10 HECDML COC(=O)[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(C)C ZINC000769654588 1078490088 /nfs/dbraw/zinc/49/00/88/1078490088.db2.gz XGCYQVMONSNTRZ-HNNXBMFYSA-N -2 1 412.489 2.182 20 10 HECDML CC1(C)OC[C@@H](CNC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])O1 ZINC000769222723 1081007181 /nfs/dbraw/zinc/00/71/81/1081007181.db2.gz KVEGZJKQGXNTQT-GFCCVEGCSA-N -2 1 412.489 2.136 20 10 HECDML COC(=O)CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C1CC1 ZINC000769958619 1078652044 /nfs/dbraw/zinc/65/20/44/1078652044.db2.gz CKSZYDTWVURGIM-UHFFFAOYSA-N -2 1 410.473 2.032 20 10 HECDML C[C@@H](C[S@@](C)=O)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000768448959 1080566517 /nfs/dbraw/zinc/56/65/17/1080566517.db2.gz QIKTVMXYGHZMEC-JPQMIFPKSA-N -2 1 416.546 2.094 20 10 HECDML CCOC(=O)CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C1CC1 ZINC000769733517 1078519619 /nfs/dbraw/zinc/51/96/19/1078519619.db2.gz ZHNXISAPJQXAIL-UHFFFAOYSA-N -2 1 424.500 2.422 20 10 HECDML COC(=O)[C@](C)(NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C1CC1 ZINC000769878366 1078640640 /nfs/dbraw/zinc/64/06/40/1078640640.db2.gz CYBODPIDNPVOHA-GOSISDBHSA-N -2 1 424.500 2.326 20 10 HECDML CS[C@H](CO)[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769340489 1081048706 /nfs/dbraw/zinc/04/87/06/1081048706.db2.gz KYAPEHMKDRCJLO-IINYFYTJSA-N -2 1 416.546 2.097 20 10 HECDML CCCN(CC(=O)OC)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769714432 1078533011 /nfs/dbraw/zinc/53/30/11/1078533011.db2.gz RAOUVUSMIXSYTJ-UHFFFAOYSA-N -2 1 412.489 2.280 20 10 HECDML Cc1cc(C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746167270 1078814181 /nfs/dbraw/zinc/81/41/81/1078814181.db2.gz DCCIRMXYIAIKBR-ZDUSSCGKSA-N -2 1 409.446 2.072 20 10 HECDML NC(=O)[C@H]1CCCC[C@H]1NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769958448 1078651986 /nfs/dbraw/zinc/65/19/86/1078651986.db2.gz QMUQIKCHRYOLEU-GXTWGEPZSA-N -2 1 423.516 2.028 20 10 HECDML CS[C@@H](CO)[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769340491 1081048831 /nfs/dbraw/zinc/04/88/31/1081048831.db2.gz KYAPEHMKDRCJLO-YGRLFVJLSA-N -2 1 416.546 2.097 20 10 HECDML O=C(N[C@@H]1CCc2cncn2C1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000804335044 1079371013 /nfs/dbraw/zinc/37/10/13/1079371013.db2.gz QBCHTJBRIYOXPG-CYBMUJFWSA-N -2 1 418.500 2.196 20 10 HECDML C[C@H](C[S@](C)=O)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000768448965 1080566423 /nfs/dbraw/zinc/56/64/23/1080566423.db2.gz QIKTVMXYGHZMEC-NDHGSNPTSA-N -2 1 416.546 2.094 20 10 HECDML NC(=O)C[C@@H]1CCCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769739089 1078554093 /nfs/dbraw/zinc/55/40/93/1078554093.db2.gz ZVPPIEFPCQGOQJ-ZDUSSCGKSA-N -2 1 423.516 2.125 20 10 HECDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1CCC(CCO)CC1 ZINC000770133293 1078743227 /nfs/dbraw/zinc/74/32/27/1078743227.db2.gz ZGYLHDLLVDWICF-UHFFFAOYSA-N -2 1 410.517 2.489 20 10 HECDML CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)cc1Cl ZINC000768496955 1080592383 /nfs/dbraw/zinc/59/23/83/1080592383.db2.gz GEHGMKYTNDYPHR-UHFFFAOYSA-N -2 1 422.843 2.350 20 10 HECDML NC(=O)C1(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCCCC1 ZINC000769715577 1078534019 /nfs/dbraw/zinc/53/40/19/1078534019.db2.gz TVVBWWQKGVSXCE-UHFFFAOYSA-N -2 1 423.516 2.173 20 10 HECDML CNC(=O)C1(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCCC1 ZINC000769748680 1078559190 /nfs/dbraw/zinc/55/91/90/1078559190.db2.gz IZDIXGDNZYFPLS-UHFFFAOYSA-N -2 1 423.516 2.043 20 10 HECDML O=C(N[C@H](CO)CC(F)(F)F)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000771197377 1079199966 /nfs/dbraw/zinc/19/99/66/1079199966.db2.gz SHTJSIRBIZCNOV-JTQLQIEISA-N -2 1 424.422 2.298 20 10 HECDML