smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000000668633 570445736 /nfs/dbraw/zinc/44/57/36/570445736.db2.gz SMVGLVQESZULKI-JOCHJYFZSA-N 1 2 355.441 5.154 50 10 FKCALO Cc1ccc(C)c([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000000668638 570445858 /nfs/dbraw/zinc/44/58/58/570445858.db2.gz SMVGLVQESZULKI-QFIPXVFZSA-N 1 2 355.441 5.154 50 10 FKCALO CCOc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccc(OC)cc2)cc1 ZINC000000860980 571094556 /nfs/dbraw/zinc/09/45/56/571094556.db2.gz XDOLHGQIESJYPU-UHFFFAOYSA-N 1 2 373.456 5.045 50 10 FKCALO CC(C)n1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000001131833 570482928 /nfs/dbraw/zinc/48/29/28/570482928.db2.gz KDISSSAFZAOCCM-UHFFFAOYSA-N 1 2 350.249 5.242 50 10 FKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)ccc2cccnc21 ZINC000001168711 570486792 /nfs/dbraw/zinc/48/67/92/570486792.db2.gz RDIURRMJOIJGSL-IBGZPJMESA-N 1 2 361.832 5.190 50 10 FKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)ccc2cccnc21 ZINC000001168712 219384539 /nfs/dbraw/zinc/38/45/39/219384539.db2.gz RDIURRMJOIJGSL-LJQANCHMSA-N 1 2 361.832 5.190 50 10 FKCALO Cc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000001169080 210329099 /nfs/dbraw/zinc/32/90/99/210329099.db2.gz OJAIFUHEEXDAOM-NRFANRHFSA-N 1 2 355.441 5.154 50 10 FKCALO Cc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000001169081 210328912 /nfs/dbraw/zinc/32/89/12/210328912.db2.gz OJAIFUHEEXDAOM-OAQYLSRUSA-N 1 2 355.441 5.154 50 10 FKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccccc3C)c(O)c2n1 ZINC000001171627 210328459 /nfs/dbraw/zinc/32/84/59/210328459.db2.gz LIRXDQGKAKZWIS-QFIPXVFZSA-N 1 2 355.441 5.154 50 10 FKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccccc3C)c(O)c2n1 ZINC000001171628 570487408 /nfs/dbraw/zinc/48/74/08/570487408.db2.gz LIRXDQGKAKZWIS-JOCHJYFZSA-N 1 2 355.441 5.154 50 10 FKCALO COc1ccc(-n2c[nH+]c3cc(NCc4ccc(Cl)cc4)ccc32)cc1 ZINC000001209029 570492737 /nfs/dbraw/zinc/49/27/37/570492737.db2.gz WZZXYDZGTLLJGD-UHFFFAOYSA-N 1 2 363.848 5.300 50 10 FKCALO CCCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000001250191 210339431 /nfs/dbraw/zinc/33/94/31/210339431.db2.gz BRVPYQFSACBCQU-UHFFFAOYSA-N 1 2 350.249 5.071 50 10 FKCALO COc1ccccc1-n1c[nH+]c2cc(NCc3ccc(Cl)cc3)ccc21 ZINC000001300301 210341689 /nfs/dbraw/zinc/34/16/89/210341689.db2.gz WWJNOODLKOFVDF-UHFFFAOYSA-N 1 2 363.848 5.300 50 10 FKCALO CCCC[NH+](CCCC)Cc1c(O)ccc2c3ccccc3c(=O)oc21 ZINC000001771010 571192721 /nfs/dbraw/zinc/19/27/21/571192721.db2.gz UPWCSICUHDJSMO-UHFFFAOYSA-N 1 2 353.462 5.054 50 10 FKCALO CCCCCCn1c2ccccc2[nH+]c1N[C@@H](C)c1cc(Cl)ccc1O ZINC000001831318 204021258 /nfs/dbraw/zinc/02/12/58/204021258.db2.gz VYKWZBDPJRKISG-HNNXBMFYSA-N 1 2 371.912 6.149 50 10 FKCALO CCCCCCn1c2ccccc2[nH+]c1N[C@H](C)c1cc(Cl)ccc1O ZINC000001831319 571197645 /nfs/dbraw/zinc/19/76/45/571197645.db2.gz VYKWZBDPJRKISG-OAHLLOKOSA-N 1 2 371.912 6.149 50 10 FKCALO CCCCCn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21 ZINC000001837274 204021358 /nfs/dbraw/zinc/02/13/58/204021358.db2.gz ULBGOGKFIWHBQM-UHFFFAOYSA-N 1 2 359.473 5.697 50 10 FKCALO CCc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000002073889 570513329 /nfs/dbraw/zinc/51/33/29/570513329.db2.gz AJSVECNNEHJUNH-QFIPXVFZSA-N 1 2 369.468 5.408 50 10 FKCALO CCc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000002073890 570513359 /nfs/dbraw/zinc/51/33/59/570513359.db2.gz AJSVECNNEHJUNH-JOCHJYFZSA-N 1 2 369.468 5.408 50 10 FKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(C)c(C)c3)c(O)c2n1 ZINC000002086895 570514095 /nfs/dbraw/zinc/51/40/95/570514095.db2.gz HJIZPOSWCTXYAR-QFIPXVFZSA-N 1 2 369.468 5.462 50 10 FKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(C)c(C)c3)c(O)c2n1 ZINC000002086896 210380694 /nfs/dbraw/zinc/38/06/94/210380694.db2.gz HJIZPOSWCTXYAR-JOCHJYFZSA-N 1 2 369.468 5.462 50 10 FKCALO COc1ccc(-c2[nH]c(C3CCCCC3)[nH+]c2-c2ccc(OC)cc2)cc1 ZINC000002343753 571318283 /nfs/dbraw/zinc/31/82/83/571318283.db2.gz ZWTYFTZFNQFMOR-UHFFFAOYSA-N 1 2 362.473 5.809 50 10 FKCALO CSc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002470350 571337161 /nfs/dbraw/zinc/33/71/61/571337161.db2.gz GCEZUMUYBLCRIV-FQEVSTJZSA-N 1 2 373.481 5.259 50 10 FKCALO CSc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002470354 204041729 /nfs/dbraw/zinc/04/17/29/204041729.db2.gz GCEZUMUYBLCRIV-HXUWFJFHSA-N 1 2 373.481 5.259 50 10 FKCALO CC(C)c1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002708476 571340447 /nfs/dbraw/zinc/34/04/47/571340447.db2.gz HYKCXUCTHRSDLM-QFIPXVFZSA-N 1 2 369.468 5.660 50 10 FKCALO CC(C)c1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002708481 209396653 /nfs/dbraw/zinc/39/66/53/209396653.db2.gz HYKCXUCTHRSDLM-JOCHJYFZSA-N 1 2 369.468 5.660 50 10 FKCALO Cc1cc(C)c([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c(C)c1 ZINC000002745556 204054021 /nfs/dbraw/zinc/05/40/21/204054021.db2.gz JEXROXHHDBQUAA-HSZRJFAPSA-N 1 2 369.468 5.462 50 10 FKCALO Cc1cc(C)c([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c(C)c1 ZINC000002745557 570529878 /nfs/dbraw/zinc/52/98/78/570529878.db2.gz JEXROXHHDBQUAA-QHCPKHFHSA-N 1 2 369.468 5.462 50 10 FKCALO CCCCn1c2ccccc2[nH+]c1NCc1ccc(N(CC)CC)cc1 ZINC000002843341 570536105 /nfs/dbraw/zinc/53/61/05/570536105.db2.gz VTONTXCLLCMILX-UHFFFAOYSA-N 1 2 350.510 5.295 50 10 FKCALO Cc1ccc(C)c([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000003003345 570549796 /nfs/dbraw/zinc/54/97/96/570549796.db2.gz CZEWGZDDBKYTDQ-HSZRJFAPSA-N 1 2 369.468 5.462 50 10 FKCALO Cc1ccc(C)c([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000003003346 570549721 /nfs/dbraw/zinc/54/97/21/570549721.db2.gz CZEWGZDDBKYTDQ-QHCPKHFHSA-N 1 2 369.468 5.462 50 10 FKCALO CCCCCn1c2ccccc2[nH+]c1NCc1ccc(N(CC)CC)cc1 ZINC000003643111 204109606 /nfs/dbraw/zinc/10/96/06/204109606.db2.gz KFQAFZGATUOEFU-UHFFFAOYSA-N 1 2 364.537 5.685 50 10 FKCALO CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccc(C)cc3)ccc2[nH+]1 ZINC000003894432 570570555 /nfs/dbraw/zinc/57/05/55/570570555.db2.gz ZZZDIGDZDOCTHG-SDNWHVSQSA-N 1 2 373.500 5.350 50 10 FKCALO COc1ccccc1-n1c[nH+]c2cc(NCc3ccc(C(C)C)cc3)ccc21 ZINC000003899655 571188800 /nfs/dbraw/zinc/18/88/00/571188800.db2.gz PFSIQJINIARXKL-UHFFFAOYSA-N 1 2 371.484 5.770 50 10 FKCALO COc1ccc(Nc2c(-c3ccc(C)o3)[nH+]c3ccc(Cl)cn32)cc1 ZINC000003906255 571189200 /nfs/dbraw/zinc/18/92/00/571189200.db2.gz SKOQYWARCQVLEU-UHFFFAOYSA-N 1 2 353.809 5.308 50 10 FKCALO Cc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2c(C)cccc2C)o1 ZINC000003906256 571189096 /nfs/dbraw/zinc/18/90/96/571189096.db2.gz XNHIPUWKDJKHIF-UHFFFAOYSA-N 1 2 351.837 5.917 50 10 FKCALO CC(C)c1ccc(Nc2c(-c3ccco3)[nH+]c3ccc(Cl)cn32)cc1 ZINC000003906266 204115095 /nfs/dbraw/zinc/11/50/95/204115095.db2.gz WKKSWUYQDGBRQW-UHFFFAOYSA-N 1 2 351.837 6.115 50 10 FKCALO Brc1ccc2[nH+]c(-c3ccco3)c(Nc3ccccc3)n2c1 ZINC000003906269 206995217 /nfs/dbraw/zinc/99/52/17/206995217.db2.gz CGYKVXUGCJOUEP-UHFFFAOYSA-N 1 2 354.207 5.100 50 10 FKCALO Clc1cncc(Cl)c1N[NH+]=c1c2ccccc2[nH]c2ccccc21 ZINC000003909540 204115136 /nfs/dbraw/zinc/11/51/36/204115136.db2.gz ZPZZURAYIBANDA-UHFFFAOYSA-N 1 2 355.228 5.529 50 10 aggregator FKCALO Clc1cncc(Cl)c1NNc1c2ccccc2[nH+]c2ccccc21 ZINC000003909540 204115135 /nfs/dbraw/zinc/11/51/35/204115135.db2.gz ZPZZURAYIBANDA-UHFFFAOYSA-N 1 2 355.228 5.529 50 10 aggregator FKCALO Cc1csc2c1ncnc2N[NH+]=c1c2ccccc2[nH]c2ccccc21 ZINC000003909541 571353139 /nfs/dbraw/zinc/35/31/39/571353139.db2.gz YHMXRCPJXUNSQM-UHFFFAOYSA-N 1 2 357.442 5.140 50 10 FKCALO Cc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc(Cl)cc2)o1 ZINC000003909929 571353276 /nfs/dbraw/zinc/35/32/76/571353276.db2.gz YJRSUGLIMMKWBO-UHFFFAOYSA-N 1 2 358.228 5.953 50 10 FKCALO CCc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000004123935 570577750 /nfs/dbraw/zinc/57/77/50/570577750.db2.gz GKKHBDOWRWTQKO-NRFANRHFSA-N 1 2 355.441 5.099 50 10 FKCALO CCc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000004123936 570577698 /nfs/dbraw/zinc/57/76/98/570577698.db2.gz GKKHBDOWRWTQKO-OAQYLSRUSA-N 1 2 355.441 5.099 50 10 FKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccc2Cl)ccc2cccnc21 ZINC000004178907 204126100 /nfs/dbraw/zinc/12/61/00/204126100.db2.gz RGPCTXYEMALQFR-FQEVSTJZSA-N 1 2 361.832 5.190 50 10 FKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccccc2Cl)ccc2cccnc21 ZINC000004178909 204125529 /nfs/dbraw/zinc/12/55/29/204125529.db2.gz RGPCTXYEMALQFR-HXUWFJFHSA-N 1 2 361.832 5.190 50 10 FKCALO Cc1ccc(Nc2c(-c3ccco3)[nH+]c3ccc(Br)cn32)cc1 ZINC000004597423 207030701 /nfs/dbraw/zinc/03/07/01/207030701.db2.gz CVGVDIBEJJAOHY-UHFFFAOYSA-N 1 2 368.234 5.409 50 10 FKCALO Fc1ccc(Nc2c(-c3ccco3)[nH+]c3ccc(Br)cn32)cc1 ZINC000004597428 571100778 /nfs/dbraw/zinc/10/07/78/571100778.db2.gz QMNMYDRIRMBOFK-UHFFFAOYSA-N 1 2 372.197 5.240 50 10 FKCALO Cc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc3c(c2)OCO3)o1 ZINC000004597437 204149588 /nfs/dbraw/zinc/14/95/88/204149588.db2.gz ZGTXVORHQPNKKB-UHFFFAOYSA-N 1 2 367.792 5.028 50 10 FKCALO COc1ccc(-n2c[nH+]c3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 ZINC000004599713 570597173 /nfs/dbraw/zinc/59/71/73/570597173.db2.gz JPSZEXYTKSIPDW-UHFFFAOYSA-N 1 2 371.484 5.770 50 10 in-vivo FKCALO CCOc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccc(C)cc2)cc1 ZINC000004663347 571155823 /nfs/dbraw/zinc/15/58/23/571155823.db2.gz DCIAKJVNGMRPQP-UHFFFAOYSA-N 1 2 357.457 5.345 50 10 FKCALO Brc1ccccc1N[NH+]=c1c2ccccc2[nH]c2ccccc21 ZINC000004663442 571155746 /nfs/dbraw/zinc/15/57/46/571155746.db2.gz INZDYDYLGOXKJX-UHFFFAOYSA-N 1 2 364.246 5.590 50 10 FKCALO Cc1ccccc1Nc1c(-c2ccco2)[nH+]c2ccc(Br)cn21 ZINC000004733891 204158989 /nfs/dbraw/zinc/15/89/89/204158989.db2.gz NVPGIBAOMJZJSS-UHFFFAOYSA-N 1 2 368.234 5.409 50 10 FKCALO Cc1ccc(-c2[nH+]c3ccc(Br)cn3c2Nc2ccccc2)o1 ZINC000004733907 204159407 /nfs/dbraw/zinc/15/94/07/204159407.db2.gz JIBWEONLMSLNOD-UHFFFAOYSA-N 1 2 368.234 5.409 50 10 FKCALO Cc1ccc(Nc2c(-c3ccc(Br)o3)[nH+]c3ccccn32)cc1 ZINC000004735081 571227355 /nfs/dbraw/zinc/22/73/55/571227355.db2.gz JZISDNRGAPMCEC-UHFFFAOYSA-N 1 2 368.234 5.409 50 10 FKCALO Cc1ccccc1Nc1c(-c2ccc(Br)o2)[nH+]c2ccccn21 ZINC000004793924 571236786 /nfs/dbraw/zinc/23/67/86/571236786.db2.gz OQHWBPUCJWYQFB-UHFFFAOYSA-N 1 2 368.234 5.409 50 10 FKCALO CC[C@@H](C)[N@@H+](c1ccc(/C=C\c2ccnc3ccccc23)cc1)[C@@H](C)CC ZINC000005495472 570663872 /nfs/dbraw/zinc/66/38/72/570663872.db2.gz WNYHPCDURNAWDP-XHAMUWHSSA-N 1 2 358.529 6.809 50 10 FKCALO CC[C@@H](C)[N@H+](c1ccc(/C=C\c2ccnc3ccccc23)cc1)[C@@H](C)CC ZINC000005495472 570663870 /nfs/dbraw/zinc/66/38/70/570663870.db2.gz WNYHPCDURNAWDP-XHAMUWHSSA-N 1 2 358.529 6.809 50 10 FKCALO CC[C@H](C)[NH+](c1ccc(/C=C\c2ccnc3ccccc23)cc1)[C@@H](C)CC ZINC000005495474 570663857 /nfs/dbraw/zinc/66/38/57/570663857.db2.gz WNYHPCDURNAWDP-LGDBWNHCSA-N 1 2 358.529 6.809 50 10 FKCALO CC[C@@H](C)[N@@H+](c1ccc(/C=C/c2ccnc3ccccc23)cc1)[C@@H](C)CC ZINC000005499944 570664284 /nfs/dbraw/zinc/66/42/84/570664284.db2.gz WNYHPCDURNAWDP-PYBMWBBRSA-N 1 2 358.529 6.809 50 10 FKCALO CC[C@@H](C)[N@H+](c1ccc(/C=C/c2ccnc3ccccc23)cc1)[C@@H](C)CC ZINC000005499944 570664282 /nfs/dbraw/zinc/66/42/82/570664282.db2.gz WNYHPCDURNAWDP-PYBMWBBRSA-N 1 2 358.529 6.809 50 10 FKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)ccc2cccnc21 ZINC000006644661 204256905 /nfs/dbraw/zinc/25/69/05/204256905.db2.gz WTYWUFNEQQROLJ-IBGZPJMESA-N 1 2 361.832 5.190 50 10 FKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)ccc2cccnc21 ZINC000006644663 204257677 /nfs/dbraw/zinc/25/76/77/204257677.db2.gz WTYWUFNEQQROLJ-LJQANCHMSA-N 1 2 361.832 5.190 50 10 FKCALO COc1ccc(/C=C/C(=O)Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000007029743 209461213 /nfs/dbraw/zinc/46/12/13/209461213.db2.gz OYFVQIYKKWXJQT-NTCAYCPXSA-N 1 2 354.409 5.049 50 10 FKCALO Oc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(Cl)cc1 ZINC000008036189 207216750 /nfs/dbraw/zinc/21/67/50/207216750.db2.gz LPRHGBLPNRTUEF-NRFANRHFSA-N 1 2 361.832 5.190 50 10 FKCALO Oc1ccc2ncccc2c1[C@H](Nc1cccc[nH+]1)c1ccc(Cl)cc1 ZINC000008036190 207217340 /nfs/dbraw/zinc/21/73/40/207217340.db2.gz LPRHGBLPNRTUEF-OAQYLSRUSA-N 1 2 361.832 5.190 50 10 FKCALO Oc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1cccc(Cl)c1 ZINC000009775242 204381824 /nfs/dbraw/zinc/38/18/24/204381824.db2.gz XNIYOLCUVUKZOL-NRFANRHFSA-N 1 2 361.832 5.190 50 10 FKCALO Oc1ccc2ncccc2c1[C@H](Nc1cccc[nH+]1)c1cccc(Cl)c1 ZINC000009775243 204382593 /nfs/dbraw/zinc/38/25/93/204382593.db2.gz XNIYOLCUVUKZOL-OAQYLSRUSA-N 1 2 361.832 5.190 50 10 FKCALO CCCCCCn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21 ZINC000013535572 211037536 /nfs/dbraw/zinc/03/75/36/211037536.db2.gz HVWXQBRDLBYHGZ-UHFFFAOYSA-N 1 2 373.500 6.088 50 10 FKCALO CCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000013551700 220073922 /nfs/dbraw/zinc/07/39/22/220073922.db2.gz OXCUCAZLULFDOV-UHFFFAOYSA-N 1 2 364.276 5.461 50 10 FKCALO CCCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)ccc1O ZINC000013552624 570779051 /nfs/dbraw/zinc/77/90/51/570779051.db2.gz IBYFXTJEDKIZSJ-UHFFFAOYSA-N 1 2 357.885 5.588 50 10 FKCALO Cc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)o1 ZINC000015017646 211115343 /nfs/dbraw/zinc/11/53/43/211115343.db2.gz NELVONJWIYBIQX-SFHVURJKSA-N 1 2 365.820 5.092 50 10 FKCALO Cc1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)o1 ZINC000015017647 570829868 /nfs/dbraw/zinc/82/98/68/570829868.db2.gz NELVONJWIYBIQX-GOSISDBHSA-N 1 2 365.820 5.092 50 10 FKCALO CC[C@H](C)[NH+](c1ccc(/C=C/c2ccnc3ccccc23)cc1)[C@@H](C)CC ZINC000017161647 220206793 /nfs/dbraw/zinc/20/67/93/220206793.db2.gz WNYHPCDURNAWDP-MKIFFDSSSA-N 1 2 358.529 6.809 50 10 FKCALO CC(C)C[NH+](CC(C)C)c1ccc(/C=C\c2ccnc3ccccc23)cc1 ZINC000017161649 206321921 /nfs/dbraw/zinc/32/19/21/206321921.db2.gz KBPZKCSGEUKNAL-XFXZXTDPSA-N 1 2 358.529 6.524 50 10 FKCALO Cc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)s1 ZINC000019843124 220302340 /nfs/dbraw/zinc/30/23/40/220302340.db2.gz DVZMOTCEAHQLCS-HXUWFJFHSA-N 1 2 361.470 5.215 50 10 FKCALO Cc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)s1 ZINC000019843126 570904876 /nfs/dbraw/zinc/90/48/76/570904876.db2.gz DVZMOTCEAHQLCS-FQEVSTJZSA-N 1 2 361.470 5.215 50 10 FKCALO Cc1ccsc1[C@H](Nc1cccc[nH+]1)c1ccc2ccc(C)nc2c1O ZINC000019843128 570904708 /nfs/dbraw/zinc/90/47/08/570904708.db2.gz WNWPRKWIJGVALY-LJQANCHMSA-N 1 2 361.470 5.215 50 10 FKCALO Cc1ccsc1[C@@H](Nc1cccc[nH+]1)c1ccc2ccc(C)nc2c1O ZINC000019843130 570904933 /nfs/dbraw/zinc/90/49/33/570904933.db2.gz WNWPRKWIJGVALY-IBGZPJMESA-N 1 2 361.470 5.215 50 10 FKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccsc2)cc(Cl)c2cccnc12 ZINC000019849916 211259770 /nfs/dbraw/zinc/25/97/70/211259770.db2.gz AQIHMRHNAMZDSP-KRWDZBQOSA-N 1 2 367.861 5.252 50 10 FKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccsc2)cc(Cl)c2cccnc12 ZINC000019849919 570904892 /nfs/dbraw/zinc/90/48/92/570904892.db2.gz AQIHMRHNAMZDSP-QGZVFWFLSA-N 1 2 367.861 5.252 50 10 FKCALO Cc1cccc2[nH+]c(-c3ccc(O)c(O)c3)c(Nc3ccc(C(C)C)cc3)n21 ZINC000035606466 571077591 /nfs/dbraw/zinc/07/75/91/571077591.db2.gz GWUAQERVVQLBPE-UHFFFAOYSA-N 1 2 373.456 5.588 50 10 FKCALO Cc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2cccc(Cl)c2)o1 ZINC000035616149 208133882 /nfs/dbraw/zinc/13/38/82/208133882.db2.gz SGLGUASTCYYEHE-UHFFFAOYSA-N 1 2 358.228 5.953 50 10 FKCALO CCCC[NH+](CCCC)c1ccc(/C=C/c2nccc3ccccc32)cc1 ZINC000036382701 571251185 /nfs/dbraw/zinc/25/11/85/571251185.db2.gz JOCPSIILEWUBTC-DTQAZKPQSA-N 1 2 358.529 6.812 50 10 FKCALO CCCC[NH+](CCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000037868621 571322839 /nfs/dbraw/zinc/32/28/39/571322839.db2.gz YPVUFUJFOYOFEB-SDNWHVSQSA-N 1 2 358.529 6.812 50 10 FKCALO CC(C)C[NH+](CC(C)C)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000037868631 571322848 /nfs/dbraw/zinc/32/28/48/571322848.db2.gz KBPZKCSGEUKNAL-FMIVXFBMSA-N 1 2 358.529 6.524 50 10 FKCALO CC(C)C1=NN(c2ccccc2)S2=C1C(C(C)C)=[NH+]N2c1ccccc1 ZINC000075271449 571158975 /nfs/dbraw/zinc/15/89/75/571158975.db2.gz OIFKDNFMSKSYRV-UHFFFAOYSA-N 1 2 364.518 5.322 50 10 FKCALO CCCC[NH+](CCCC)c1ccc(/C=C\c2nccc3ccccc32)cc1 ZINC000211172742 571163931 /nfs/dbraw/zinc/16/39/31/571163931.db2.gz JOCPSIILEWUBTC-SSZFMOIBSA-N 1 2 358.529 6.812 50 10 FKCALO C(=C/c1c2ccccc2[nH+]c2ccccc21)\c1ccc(N2CCOCC2)cc1 ZINC000685944472 571104609 /nfs/dbraw/zinc/10/46/09/571104609.db2.gz PSCDUOGEEHMYTN-SDNWHVSQSA-N 1 2 366.464 5.395 50 10 FKCALO