smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccc(I)cc3)c(Br)c2)C1=O ZINC000000693143 551527722 /nfs/dbraw/zinc/52/77/22/551527722.db2.gz JWNCJDATFAMCHR-RIYZIHGNSA-N 0 1 541.139 3.724 50 10 KHCAMN CCOc1cccc(N2C(=O)/C(=C/c3cc(I)c(OCC)c(OC)c3)C(=O)NC2=S)c1 ZINC000000852825 551549802 /nfs/dbraw/zinc/54/98/02/551549802.db2.gz IVXPTCUQGHWBNL-CXUHLZMHSA-N 0 1 552.390 3.929 50 10 KHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)c(Br)c1OCc1ccccc1 ZINC000000997822 551595140 /nfs/dbraw/zinc/59/51/40/551595140.db2.gz FMYKNQVRFHAPAM-UHFFFAOYSA-N 0 1 524.165 3.939 50 10 KHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001083084 551606258 /nfs/dbraw/zinc/60/62/58/551606258.db2.gz UUWLGUNPUZAKHR-UHFFFAOYSA-N 0 1 537.266 3.767 50 10 KHCAMN COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)C(=O)NC2=S)cc1 ZINC000001092399 551607274 /nfs/dbraw/zinc/60/72/74/551607274.db2.gz HPSSTVJPWAENTK-KOEQRZSOSA-N 0 1 516.623 3.771 50 10 KHCAMN Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2C)C1=O ZINC000001132374 551615996 /nfs/dbraw/zinc/61/59/96/551615996.db2.gz LYAMPKQTFHXUFF-CPNJWEJPSA-N 0 1 500.418 3.734 50 10 KHCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000001196279 551622738 /nfs/dbraw/zinc/62/27/38/551622738.db2.gz AALBOCNXJJBRCW-UHFFFAOYSA-N 0 1 547.132 3.935 50 10 KHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccccc1Cl ZINC000001197234 551622712 /nfs/dbraw/zinc/62/27/12/551622712.db2.gz IKTXXKXVLLGGOF-UHFFFAOYSA-N 0 1 526.714 3.672 50 10 KHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000001198645 551623069 /nfs/dbraw/zinc/62/30/69/551623069.db2.gz QHVWYXJHSYMRJA-UHFFFAOYSA-N 0 1 526.714 3.672 50 10 KHCAMN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1Br ZINC000001198685 1066855197 /nfs/dbraw/zinc/85/51/97/1066855197.db2.gz JFLLTLBEFPONCW-GZTJUZNOSA-N 0 1 533.400 3.621 50 10 KHCAMN CCc1ccc(N2C(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000001200348 1066855172 /nfs/dbraw/zinc/85/51/72/1066855172.db2.gz NLHUPPDLWUFYEN-OQLLNIDSSA-N 0 1 522.364 3.702 50 10 KHCAMN COC(=O)COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000001202626 551623875 /nfs/dbraw/zinc/62/38/75/551623875.db2.gz QZZSUZWKZBQMJO-OQLLNIDSSA-N 0 1 505.346 3.681 50 10 KHCAMN CCOc1cccc(N2C(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)c1 ZINC000001203469 551623862 /nfs/dbraw/zinc/62/38/62/551623862.db2.gz MYOPJSIIHSUAKD-OVCLIPMQSA-N 0 1 538.363 3.538 50 10 KHCAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)/C(=C/c4ccccc4)SC3=S)cc2)n1 ZINC000001907795 551733016 /nfs/dbraw/zinc/73/30/16/551733016.db2.gz PTNBBVQLVBOSDT-MOSHPQCFSA-N 0 1 539.664 3.734 50 10 KHCAMN Cc1cc(C(=O)CSc2nc(-c3cccs3)n[nH]2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000002662724 552150499 /nfs/dbraw/zinc/15/04/99/552150499.db2.gz GKXJBZNQCVEDLS-UHFFFAOYSA-N 0 1 543.696 3.937 50 10 KHCAMN O=C1NC(=O)C(=Cc2cc(Br)c(OS(=O)(=O)c3ccccc3)c(Br)c2)C(=O)N1 ZINC000002775730 552186694 /nfs/dbraw/zinc/18/66/94/552186694.db2.gz ZCGAHIQVHLJCMS-UHFFFAOYSA-N 0 1 530.150 3.569 50 10 KHCAMN CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000002873443 1066205781 /nfs/dbraw/zinc/20/57/81/1066205781.db2.gz NVRQPFBIIWTKTD-MHWRWJLKSA-N 0 1 552.390 3.929 50 10 KHCAMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000002915618 552216726 /nfs/dbraw/zinc/21/67/26/552216726.db2.gz XNCXIVLZBWRCND-RZXXJPOTSA-N 0 1 532.449 3.877 50 10 KHCAMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002915620 552216681 /nfs/dbraw/zinc/21/66/81/552216681.db2.gz XNCXIVLZBWRCND-XQJRBFNUSA-N 0 1 532.449 3.877 50 10 KHCAMN Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2c(F)cccc2F)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003396064 552379913 /nfs/dbraw/zinc/37/99/13/552379913.db2.gz XNOUOLDAPZAJDY-UHFFFAOYSA-N 0 1 528.480 3.678 50 10 KHCAMN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000004761868 552478351 /nfs/dbraw/zinc/47/83/51/552478351.db2.gz LQWXIQDIMFHSEZ-HHHXNRCGSA-N 0 1 567.756 3.843 50 10 KHCAMN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000004761872 552478261 /nfs/dbraw/zinc/47/82/61/552478261.db2.gz LQWXIQDIMFHSEZ-MHZLTWQESA-N 0 1 567.756 3.843 50 10 KHCAMN CCOc1ccc(N2C(=O)/C(=C\c3cc(I)c(OCC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000006508286 552596637 /nfs/dbraw/zinc/59/66/37/552596637.db2.gz NVRQPFBIIWTKTD-YBEGLDIGSA-N 0 1 552.390 3.929 50 10 KHCAMN CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(I)c3)C(=O)NC2=S)cc1 ZINC000006508324 552596913 /nfs/dbraw/zinc/59/69/13/552596913.db2.gz UETTXSCAIAEQPT-GDNBJRDFSA-N 0 1 508.337 3.530 50 10 KHCAMN CCOc1cccc(N2C(=O)/C(=C\c3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)c1 ZINC000006573620 552601015 /nfs/dbraw/zinc/60/10/15/552601015.db2.gz MYOPJSIIHSUAKD-NVNXTCNLSA-N 0 1 538.363 3.538 50 10 KHCAMN CCOc1cccc(N2C(=O)/C(=C\c3cc(I)c(OCC)c(OC)c3)C(=O)NC2=S)c1 ZINC000006573621 552600994 /nfs/dbraw/zinc/60/09/94/552600994.db2.gz IVXPTCUQGHWBNL-SXGWCWSVSA-N 0 1 552.390 3.929 50 10 KHCAMN CCc1ccc(N2C(=O)/C(=C\c3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000006574109 552600961 /nfs/dbraw/zinc/60/09/61/552600961.db2.gz NLHUPPDLWUFYEN-DHDCSXOGSA-N 0 1 522.364 3.702 50 10 KHCAMN COc1ccc(N2CCN(CCCNC(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)CC2)cc1 ZINC000008591556 553082775 /nfs/dbraw/zinc/08/27/75/553082775.db2.gz MFWXWMCRRANTNW-UHFFFAOYSA-N 0 1 502.594 3.753 50 10 KHCAMN CN(C(=O)COC(=O)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O)C1CCCCC1 ZINC000008686709 553115591 /nfs/dbraw/zinc/11/55/91/553115591.db2.gz QJEKLQVOYMAMAE-UHFFFAOYSA-N 0 1 525.967 3.703 50 10 aggregator KHCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1 ZINC000008817029 553152364 /nfs/dbraw/zinc/15/23/64/553152364.db2.gz PQZFVSCONSOABX-PYCFMQQDSA-N 0 1 519.696 3.589 50 10 KHCAMN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1OC ZINC000008819459 553154062 /nfs/dbraw/zinc/15/40/62/553154062.db2.gz RFLHVCSHUDRWND-ODLFYWEKSA-N 0 1 503.558 3.938 50 10 KHCAMN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1 ZINC000008819544 553154231 /nfs/dbraw/zinc/15/42/31/553154231.db2.gz KHVBSGMWEHBWND-WQRHYEAKSA-N 0 1 501.542 3.707 50 10 KHCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1 ZINC000008834788 553161033 /nfs/dbraw/zinc/16/10/33/553161033.db2.gz JWYYUVPXZQUKLL-PGMHBOJBSA-N 0 1 505.669 3.546 50 10 KHCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)CC1 ZINC000008858045 553168544 /nfs/dbraw/zinc/16/85/44/553168544.db2.gz JATWULGNVLFCMJ-PGMHBOJBSA-N 0 1 505.669 3.546 50 10 KHCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)CC1 ZINC000008858047 553168476 /nfs/dbraw/zinc/16/84/76/553168476.db2.gz KQNLSXXVJAWOKL-HGBKYHTQSA-N 0 1 505.669 3.799 50 10 KHCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)CC1 ZINC000008858048 553168523 /nfs/dbraw/zinc/16/85/23/553168523.db2.gz KQNLSXXVJAWOKL-QUWSGOTNSA-N 0 1 505.669 3.799 50 10 KHCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000008858063 553168831 /nfs/dbraw/zinc/16/88/31/553168831.db2.gz RDAHQDRPMFFCBY-QNGOZBTKSA-N 0 1 523.659 3.685 50 10 KHCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1 ZINC000008858070 553168821 /nfs/dbraw/zinc/16/88/21/553168821.db2.gz UQHOKAOCDZWYFS-XLNRJJMWSA-N 0 1 519.696 3.589 50 10 KHCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000008858071 553168907 /nfs/dbraw/zinc/16/89/07/553168907.db2.gz ZXROVDVLIAQTNI-STZFKDTASA-N 0 1 523.659 3.685 50 10 KHCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1 ZINC000008858072 553168878 /nfs/dbraw/zinc/16/88/78/553168878.db2.gz FSZUTJGPBQXVLU-QNGOZBTKSA-N 0 1 505.669 3.546 50 10 KHCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)CC1 ZINC000008858076 553168896 /nfs/dbraw/zinc/16/88/96/553168896.db2.gz ABUOKFAWPCTNEH-JCMHNJIXSA-N 0 1 519.696 3.855 50 10 KHCAMN COc1ccc(OCCCOc2ccc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)cc2OC)cc1 ZINC000009075885 553207525 /nfs/dbraw/zinc/20/75/25/553207525.db2.gz WMBGVIMUXMXWLC-JCMHNJIXSA-N 0 1 506.511 3.807 50 10 KHCAMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009108639 553209628 /nfs/dbraw/zinc/20/96/28/553209628.db2.gz QSDVZERIXWMOOY-HYARGMPZSA-N 0 1 511.559 3.631 50 10 KHCAMN COc1ccc(N2CCN(c3cc(NCCCN(C)C)c4c(c3N)C(=O)c3ccccc3C4=O)CC2)cc1 ZINC000009130692 553213465 /nfs/dbraw/zinc/21/34/65/553213465.db2.gz YLHYRWQITOLICY-UHFFFAOYSA-N 0 1 513.642 3.743 50 10 KHCAMN CC[NH+](CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000009310207 553238667 /nfs/dbraw/zinc/23/86/67/553238667.db2.gz HMMFZAPNDXYYLM-QGOAFFKASA-N 0 1 504.328 3.716 50 10 KHCAMN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1Br ZINC000009311376 553239499 /nfs/dbraw/zinc/23/94/99/553239499.db2.gz PTDZIQRXTMGTDL-GZTJUZNOSA-N 0 1 517.401 3.785 50 10 KHCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009331052 553242697 /nfs/dbraw/zinc/24/26/97/553242697.db2.gz QSDVZERIXWMOOY-HMAPJEAMSA-N 0 1 511.559 3.631 50 10 KHCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009331250 553242665 /nfs/dbraw/zinc/24/26/65/553242665.db2.gz IMDCCYCMKMXIMB-HMAPJEAMSA-N 0 1 511.559 3.631 50 10 KHCAMN COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)C(=O)NC2=S)cc1 ZINC000009353364 553245551 /nfs/dbraw/zinc/24/55/51/553245551.db2.gz HPSSTVJPWAENTK-UQQQWYQISA-N 0 1 516.623 3.771 50 10 KHCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)CC1 ZINC000009358771 553247710 /nfs/dbraw/zinc/24/77/10/553247710.db2.gz UDCVKOPLDSEUOA-JWGURIENSA-N 0 1 519.696 3.855 50 10 KHCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1 ZINC000009361178 553248622 /nfs/dbraw/zinc/24/86/22/553248622.db2.gz WBJCBWOVXHOKIJ-QOCHGBHMSA-N 0 1 519.696 3.670 50 10 KHCAMN COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3ccc(C)c(Cl)c3)CC2)cc1 ZINC000009490748 553274068 /nfs/dbraw/zinc/27/40/68/553274068.db2.gz JQTSMECYSHHJAT-UHFFFAOYSA-N 0 1 525.034 3.520 50 10 KHCAMN COc1ccc(N2CCN(CCCNC(=O)c3nnc(Cc4ccc(Cl)cc4Cl)o3)CC2)cc1 ZINC000009561225 553281045 /nfs/dbraw/zinc/28/10/45/553281045.db2.gz WFGYBUKHBFFAMQ-UHFFFAOYSA-N 0 1 504.418 3.918 50 10 KHCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000009659406 553292942 /nfs/dbraw/zinc/29/29/42/553292942.db2.gz CYBDYYAQWYUADC-UHFFFAOYSA-N 0 1 517.376 3.962 50 10 KHCAMN COc1ccc(N2CCN(CCCNC(=O)c3cn(CC(C)C)c(=O)c4cc(OC)c(OC)cc34)CC2)cc1 ZINC000009778629 553307166 /nfs/dbraw/zinc/30/71/66/553307166.db2.gz QNICDWWVRCGXNY-UHFFFAOYSA-N 0 1 536.673 3.625 50 10 KHCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000012285028 553356294 /nfs/dbraw/zinc/35/62/94/553356294.db2.gz JZYNRIJOCYOYSY-UHFFFAOYSA-N 0 1 503.349 3.672 50 10 KHCAMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)c([N+](=O)[O-])cc1OC ZINC000012363063 553359465 /nfs/dbraw/zinc/35/94/65/553359465.db2.gz GDXLRKUWQDZVPB-QPEQYQDCSA-N 0 1 506.334 3.514 50 10 KHCAMN COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000012436420 553366219 /nfs/dbraw/zinc/36/62/19/553366219.db2.gz KYUIGVWXFNFENU-KQWNVCNZSA-N 0 1 513.550 3.844 50 10 KHCAMN CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000012614912 553402553 /nfs/dbraw/zinc/40/25/53/553402553.db2.gz HZMOOUCHJNGWFI-LTGZKZEYSA-N 0 1 505.669 3.546 50 10 KHCAMN O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1=CNc1ccc(I)cc1 ZINC000012957889 553430177 /nfs/dbraw/zinc/43/01/77/553430177.db2.gz IGKSNJSQYUOHEO-UKTHLTGXSA-N 0 1 579.704 3.845 50 10 KHCAMN COc1cccc(OCCCOc2ccc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)cc2OC)c1 ZINC000013661445 553480907 /nfs/dbraw/zinc/48/09/07/553480907.db2.gz GSLSBGJMLKYXJO-HMAPJEAMSA-N 0 1 506.511 3.807 50 10 KHCAMN Cc1c(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(=O)oc2c1cc1c3c2CCCN3CCC1 ZINC000013689676 553485644 /nfs/dbraw/zinc/48/56/44/553485644.db2.gz XDYLHJHSGUUSHU-HAHDFKILSA-N 0 1 515.541 3.644 50 10 KHCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013765402 553488894 /nfs/dbraw/zinc/48/88/94/553488894.db2.gz YZNZWIXNWIJEKM-STZFKDTASA-N 0 1 511.559 3.631 50 10 KHCAMN COc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013773766 553489599 /nfs/dbraw/zinc/48/95/99/553489599.db2.gz UQIGRWYIHFKUNN-UQQQWYQISA-N 0 1 513.550 3.937 50 10 KHCAMN CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC ZINC000013955245 553497479 /nfs/dbraw/zinc/49/74/79/553497479.db2.gz RVAZMIXTADPZIO-DHDCSXOGSA-N 0 1 513.018 3.898 50 10 KHCAMN COc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=O)c5cc(N6CCOCC6)ccc5[nH]c4=S)cc3)CC2)cc1 ZINC000017337601 553593703 /nfs/dbraw/zinc/59/37/03/553593703.db2.gz WWJXIRHHDMTYSC-UHFFFAOYSA-N 0 1 571.703 3.915 50 10 KHCAMN COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3cccc4ccccc43)CC2)cc1 ZINC000017357195 553594491 /nfs/dbraw/zinc/59/44/91/553594491.db2.gz FEOXKXGGURBNAJ-UHFFFAOYSA-N 0 1 526.622 3.712 50 10 KHCAMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(I)c1OCC ZINC000018218104 553610747 /nfs/dbraw/zinc/61/07/47/553610747.db2.gz WPLLXIISCOKKPO-XNTDXEJSSA-N 0 1 512.344 3.883 50 10 KHCAMN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000019707473 553615414 /nfs/dbraw/zinc/61/54/14/553615414.db2.gz KYTOKIZJVQHXIY-JWGURIENSA-N 0 1 519.696 3.935 50 10 KHCAMN CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000019707559 553615283 /nfs/dbraw/zinc/61/52/83/553615283.db2.gz NIKDINOUBHIVDH-JWGURIENSA-N 0 1 519.696 3.874 50 10 KHCAMN Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000019995820 553652892 /nfs/dbraw/zinc/65/28/92/553652892.db2.gz JLTADXPIGIGQJP-JCMHNJIXSA-N 0 1 519.696 3.935 50 10 KHCAMN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000019996376 553652958 /nfs/dbraw/zinc/65/29/58/553652958.db2.gz ZZZRRSLLBHPBBF-JWGURIENSA-N 0 1 519.696 3.936 50 10 KHCAMN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000020025396 553663430 /nfs/dbraw/zinc/66/34/30/553663430.db2.gz UNUNXIVIVDXOCS-QNGOZBTKSA-N 0 1 505.669 3.546 50 10 KHCAMN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000020102642 553687642 /nfs/dbraw/zinc/68/76/42/553687642.db2.gz MZDOOTGTGPCRNU-XLNRJJMWSA-N 0 1 519.696 3.936 50 10 KHCAMN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000020129870 553590966 /nfs/dbraw/zinc/59/09/66/553590966.db2.gz XOOFMOSSQNDFOK-FXBPSFAMSA-N 0 1 505.669 3.628 50 10 KHCAMN COc1ccc(N2CCN(C(=O)CCCn3c(=O)c4cc(Br)ccc4[nH]c3=S)CC2)cc1 ZINC000020644195 553684079 /nfs/dbraw/zinc/68/40/79/553684079.db2.gz FYOQTFMOWJJJIY-UHFFFAOYSA-N 0 1 517.449 3.959 50 10 KHCAMN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000020841753 553699084 /nfs/dbraw/zinc/69/90/84/553699084.db2.gz JPCIAZOJXHMLSI-PGMHBOJBSA-N 0 1 505.669 3.626 50 10 KHCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(CN4CCCn5nc(C)cc54)cc3)CC2)cc1 ZINC000020995953 553705381 /nfs/dbraw/zinc/70/53/81/553705381.db2.gz PHPCIZIWZHBQHM-UHFFFAOYSA-N 0 1 502.663 3.553 50 10 KHCAMN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000021540240 553712233 /nfs/dbraw/zinc/71/22/33/553712233.db2.gz HZMOOUCHJNGWFI-PGMHBOJBSA-N 0 1 505.669 3.546 50 10 KHCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(I)c1O ZINC000022130575 1066192201 /nfs/dbraw/zinc/19/22/01/1066192201.db2.gz XBMGNONNVNUMGE-RIYZIHGNSA-N 0 1 508.337 3.535 50 10 KHCAMN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(I)c3)C(=O)NC2=S)cc1 ZINC000022135257 1066193036 /nfs/dbraw/zinc/19/30/36/1066193036.db2.gz UETTXSCAIAEQPT-XNTDXEJSSA-N 0 1 508.337 3.530 50 10 KHCAMN CC(C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000024081360 1066205913 /nfs/dbraw/zinc/20/59/13/1066205913.db2.gz JPCIAZOJXHMLSI-LTGZKZEYSA-N 0 1 505.669 3.626 50 10 KHCAMN CCOC(=O)COc1c(Br)cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000027531976 553831970 /nfs/dbraw/zinc/83/19/70/553831970.db2.gz AKWXTKDWDBTREK-ZDLGFXPLSA-N 0 1 517.376 3.868 50 10 KHCAMN CCOc1cccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)NC2=S)c1 ZINC000029747926 553849234 /nfs/dbraw/zinc/84/92/34/553849234.db2.gz KCXPKYVSLBXVMH-HYARGMPZSA-N 0 1 518.595 3.570 50 10 KHCAMN COc1ccc(N2C(=O)C(=Cc3cc(I)c(O)c(OC)c3)C(=O)NC2=S)cc1 ZINC000033039580 553893024 /nfs/dbraw/zinc/89/30/24/553893024.db2.gz MBGAQWDWXUFVQW-NTUHNPAUSA-N 0 1 510.309 3.686 50 10 KHCAMN CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000033334583 553921525 /nfs/dbraw/zinc/92/15/25/553921525.db2.gz UNUNXIVIVDXOCS-RCCKNPSSSA-N 0 1 505.669 3.546 50 10 KHCAMN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000033341285 553921894 /nfs/dbraw/zinc/92/18/94/553921894.db2.gz KYTOKIZJVQHXIY-CJLVFECKSA-N 0 1 519.696 3.935 50 10 KHCAMN COc1ccc(N2CCN(C(=O)CCCCCn3c(=O)c4cc(N5CCOCC5)ccc4[nH]c3=S)CC2)cc1 ZINC000033357900 553951671 /nfs/dbraw/zinc/95/16/71/553951671.db2.gz MQDZRZRAAGVCGQ-UHFFFAOYSA-N 0 1 551.713 3.813 50 10 KHCAMN COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000033358177 553953427 /nfs/dbraw/zinc/95/34/27/553953427.db2.gz ROYOSFYIGLKZEA-UHFFFAOYSA-N 0 1 545.452 3.865 50 10 KHCAMN COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000033358178 553953301 /nfs/dbraw/zinc/95/33/01/553953301.db2.gz OWIHDAMKMMTROJ-UHFFFAOYSA-N 0 1 544.559 3.577 50 10 KHCAMN CCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000033402186 553958948 /nfs/dbraw/zinc/95/89/48/553958948.db2.gz MZDOOTGTGPCRNU-OQKWZONESA-N 0 1 519.696 3.936 50 10 KHCAMN CCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000033402302 553958899 /nfs/dbraw/zinc/95/88/99/553958899.db2.gz ZZZRRSLLBHPBBF-CJLVFECKSA-N 0 1 519.696 3.936 50 10 KHCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)o3)CC2)cc1 ZINC000038150045 554271148 /nfs/dbraw/zinc/27/11/48/554271148.db2.gz MLWBCURTGMMMOS-UHFFFAOYSA-N 0 1 532.062 3.858 50 10 KHCAMN COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)ccc1Oc1nc2ccccc2n2nnnc12 ZINC000039370705 554279063 /nfs/dbraw/zinc/27/90/63/554279063.db2.gz LXYXLOKZEJUIGZ-CPNJWEJPSA-N 0 1 507.510 3.552 50 10 KHCAMN CC(C)CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000039729108 554280018 /nfs/dbraw/zinc/28/00/18/554280018.db2.gz NIKDINOUBHIVDH-CJLVFECKSA-N 0 1 519.696 3.874 50 10 KHCAMN CCc1cc(-c2nn(CN3CCOCC3)c(C)c2-c2nc3ccccc3n2C)c([O-])c(C[NH+]2CCOCC2)c1O ZINC000044459964 554302063 /nfs/dbraw/zinc/30/20/63/554302063.db2.gz OXGGTOKOWJHDJN-UHFFFAOYSA-N 0 1 546.672 3.508 50 10 KHCAMN [O-]c1c(I)cc(I)cc1C[NH2+]CCCN1CCCCC1 ZINC000048277674 554321360 /nfs/dbraw/zinc/32/13/60/554321360.db2.gz VBDXQNORQSTNKZ-UHFFFAOYSA-N 0 1 500.162 3.567 50 10 KHCAMN CCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(OC)cc3)C4=O)CC2)c1O ZINC000055090428 554349891 /nfs/dbraw/zinc/34/98/91/554349891.db2.gz RKRWNAMWEZFZMR-UHFFFAOYSA-N 0 1 501.583 3.918 50 10 KHCAMN Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CCN(C)CC6)cc5)nc4ncc3Br)CC2)no1 ZINC000058661275 554365304 /nfs/dbraw/zinc/36/53/04/554365304.db2.gz GFLQCBTXTRCREJ-UHFFFAOYSA-N 0 1 551.493 3.758 50 10 in-vitro KHCAMN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1/C=C1/C(=O)NC(=O)N(Cc3ccc(F)cc3)C1=O)OCO2 ZINC000070672201 553601790 /nfs/dbraw/zinc/60/17/90/553601790.db2.gz VVTLLWDLUBWXFI-HAHDFKILSA-N 0 1 559.550 3.540 50 10 biogenic KHCAMN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 ZINC000070672654 553602739 /nfs/dbraw/zinc/60/27/39/553602739.db2.gz OQYASPNAHCBYHV-LSMVNSQTSA-N 0 1 508.530 3.986 50 10 biogenic KHCAMN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1/C=C1/C(=O)NC(=O)N(C3CCCCC3)C1=O)OCO2 ZINC000070680861 553604649 /nfs/dbraw/zinc/60/46/49/553604649.db2.gz NSJRFIRRJUPOHH-JWGURIENSA-N 0 1 533.581 3.533 50 10 biogenic KHCAMN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1/C=C1/C(=O)NC(=O)N(CCc3ccc(F)cc3)C1=O)OCO2 ZINC000070686791 553605658 /nfs/dbraw/zinc/60/56/58/553605658.db2.gz WFPXCOGZJHXMJY-ULJHMMPZSA-N 0 1 573.577 3.582 50 10 biogenic KHCAMN COc1ccc(/C=C2/C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000083319927 553677031 /nfs/dbraw/zinc/67/70/31/553677031.db2.gz KYUIGVWXFNFENU-XQNSMLJCSA-N 0 1 513.550 3.844 50 10 KHCAMN CCOCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000096022188 553719962 /nfs/dbraw/zinc/71/99/62/553719962.db2.gz ZQKKHJUJHVMAFY-HKOYGPOVSA-N 0 1 563.749 3.953 50 10 KHCAMN CCOCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000096022189 553719891 /nfs/dbraw/zinc/71/98/91/553719891.db2.gz ZQKKHJUJHVMAFY-MOHJPFBDSA-N 0 1 563.749 3.953 50 10 KHCAMN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccc(O)c(O)c6)oc-5c43)cc2c1 ZINC000096114429 553725089 /nfs/dbraw/zinc/72/50/89/553725089.db2.gz SDQPGKYALNQJRB-HNNXBMFYSA-N 0 1 513.458 3.868 50 10 biogenic KHCAMN COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccc(O)c(O)c6)oc-5c43)cc2c1 ZINC000096114430 553725033 /nfs/dbraw/zinc/72/50/33/553725033.db2.gz SDQPGKYALNQJRB-OAHLLOKOSA-N 0 1 513.458 3.868 50 10 biogenic KHCAMN COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)cc(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096115558 553726019 /nfs/dbraw/zinc/72/60/19/553726019.db2.gz WLQICVWKRXDENB-HNNXBMFYSA-N 0 1 504.447 3.570 50 10 biogenic KHCAMN COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)cc(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096115559 553726131 /nfs/dbraw/zinc/72/61/31/553726131.db2.gz WLQICVWKRXDENB-OAHLLOKOSA-N 0 1 504.447 3.570 50 10 biogenic KHCAMN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000096582289 553756428 /nfs/dbraw/zinc/75/64/28/553756428.db2.gz MDKOIZBQBFGFEW-RGEXLXHISA-N 0 1 510.622 3.722 50 10 KHCAMN COCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000097947084 553783608 /nfs/dbraw/zinc/78/36/08/553783608.db2.gz QCDVZYZPAOAAKX-PTGBLXJZSA-N 0 1 549.722 3.563 50 10 KHCAMN COc1ccc2cc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccc(O)c(O)c6)oc-5c43)c(=O)n(C)c2c1 ZINC000097972066 553965621 /nfs/dbraw/zinc/96/56/21/553965621.db2.gz QGXMDEWVTJXPPK-INIZCTEOSA-N 0 1 527.485 3.878 50 10 biogenic KHCAMN COc1ccc2cc([C@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccc(O)c(O)c6)oc-5c43)c(=O)n(C)c2c1 ZINC000097972067 553965598 /nfs/dbraw/zinc/96/55/98/553965598.db2.gz QGXMDEWVTJXPPK-MRXNPFEDSA-N 0 1 527.485 3.878 50 10 biogenic KHCAMN CN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)c(Br)c2)C1=O ZINC000100264296 554266590 /nfs/dbraw/zinc/26/65/90/554266590.db2.gz JWNCJDATFAMCHR-ZSOIEALJSA-N 0 1 541.139 3.724 50 10 KHCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000100291863 554284620 /nfs/dbraw/zinc/28/46/20/554284620.db2.gz OVXJRWZCDBBFEK-UYRXBGFRSA-N 0 1 531.977 3.976 50 10 KHCAMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000100291865 554284589 /nfs/dbraw/zinc/28/45/89/554284589.db2.gz OVXJRWZCDBBFEK-CPNJWEJPSA-N 0 1 531.977 3.976 50 10 KHCAMN COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)cc1 ZINC000100359216 554340065 /nfs/dbraw/zinc/34/00/65/554340065.db2.gz GTDBGZNIQONLQQ-MFKUBSTISA-N 0 1 529.549 3.903 50 10 KHCAMN COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)cc1 ZINC000100359222 554340058 /nfs/dbraw/zinc/34/00/58/554340058.db2.gz GTDBGZNIQONLQQ-MYYYXRDXSA-N 0 1 529.549 3.903 50 10 KHCAMN COCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000100642351 554436643 /nfs/dbraw/zinc/43/66/43/554436643.db2.gz QCDVZYZPAOAAKX-NKFKGCMQSA-N 0 1 549.722 3.563 50 10 KHCAMN CCOC(=O)[C@H](C(=O)C(=O)Nc1ccc(Br)cc1)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000100721446 554455454 /nfs/dbraw/zinc/45/54/54/554455454.db2.gz LSEPRKFIWQGXIK-FQEVSTJZSA-N 0 1 588.370 3.728 50 10 KHCAMN CCOC(=O)C(C(=O)C(=O)Nc1ccc(Br)cc1)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000100721446 554455450 /nfs/dbraw/zinc/45/54/50/554455450.db2.gz LSEPRKFIWQGXIK-FQEVSTJZSA-N 0 1 588.370 3.728 50 10 KHCAMN CCOC(=O)[C@@H](C(=O)C(=O)Nc1ccc(Br)cc1)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000100721448 554455488 /nfs/dbraw/zinc/45/54/88/554455488.db2.gz LSEPRKFIWQGXIK-HXUWFJFHSA-N 0 1 588.370 3.728 50 10 KHCAMN CCOC(=O)C(C(=O)C(=O)Nc1ccc(Br)cc1)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000100721448 554455486 /nfs/dbraw/zinc/45/54/86/554455486.db2.gz LSEPRKFIWQGXIK-HXUWFJFHSA-N 0 1 588.370 3.728 50 10 KHCAMN COCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000100755814 554467010 /nfs/dbraw/zinc/46/70/10/554467010.db2.gz OTVHCOQIQJOZIG-QJOMJCCJSA-N 0 1 549.722 3.563 50 10 KHCAMN Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000100762049 554467705 /nfs/dbraw/zinc/46/77/05/554467705.db2.gz KBSGVGTYVCVDAO-ZKFYFQMZSA-N 0 1 561.733 3.705 50 10 KHCAMN Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000100762055 554467732 /nfs/dbraw/zinc/46/77/32/554467732.db2.gz KBSGVGTYVCVDAO-RRDPUDRWSA-N 0 1 561.733 3.705 50 10 KHCAMN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000100769929 554471082 /nfs/dbraw/zinc/47/10/82/554471082.db2.gz UKCSRDWPZBSJEN-QYJRXKHCSA-N 0 1 561.733 3.705 50 10 KHCAMN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000100769933 554471125 /nfs/dbraw/zinc/47/11/25/554471125.db2.gz UKCSRDWPZBSJEN-YMLINEMLSA-N 0 1 561.733 3.705 50 10 KHCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1 ZINC000100850288 554492542 /nfs/dbraw/zinc/49/25/42/554492542.db2.gz ZAVZKCZOPCYYJA-JCMHNJIXSA-N 0 1 535.695 3.555 50 10 KHCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)CC1 ZINC000100861782 554495822 /nfs/dbraw/zinc/49/58/22/554495822.db2.gz WEYYHXBKMZKJJU-HKWRFOASSA-N 0 1 526.087 3.891 50 10 KHCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1 ZINC000100861887 554495817 /nfs/dbraw/zinc/49/58/17/554495817.db2.gz XFZYNHWQUNCUMH-JWGURIENSA-N 0 1 535.695 3.555 50 10 KHCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)CC1 ZINC000100863344 554496222 /nfs/dbraw/zinc/49/62/22/554496222.db2.gz WXZBLXANSJSTAK-NKFKGCMQSA-N 0 1 549.722 3.597 50 10 KHCAMN COCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000100884309 554508042 /nfs/dbraw/zinc/50/80/42/554508042.db2.gz OTVHCOQIQJOZIG-HAVVHWLPSA-N 0 1 549.722 3.563 50 10 KHCAMN Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000100884341 554508157 /nfs/dbraw/zinc/50/81/57/554508157.db2.gz KBSGVGTYVCVDAO-OLCUMFGGSA-N 0 1 561.733 3.705 50 10 KHCAMN Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000100884344 554508167 /nfs/dbraw/zinc/50/81/67/554508167.db2.gz KBSGVGTYVCVDAO-ZHNJOBQTSA-N 0 1 561.733 3.705 50 10 KHCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1 ZINC000100909446 554516745 /nfs/dbraw/zinc/51/67/45/554516745.db2.gz XFXGPLIBOQAXDB-NKFKGCMQSA-N 0 1 533.723 3.979 50 10 KHCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1 ZINC000100912740 554518337 /nfs/dbraw/zinc/51/83/37/554518337.db2.gz TWWZNJLEKBAXKC-NMWGTECJSA-N 0 1 533.723 3.979 50 10 KHCAMN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000101123914 554644445 /nfs/dbraw/zinc/64/44/45/554644445.db2.gz UKCSRDWPZBSJEN-ZRZWOPFXSA-N 0 1 561.733 3.705 50 10 KHCAMN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000101123916 554644401 /nfs/dbraw/zinc/64/44/01/554644401.db2.gz UKCSRDWPZBSJEN-PCCDRTMGSA-N 0 1 561.733 3.705 50 10 KHCAMN COc1ccc(N2CCN(CCCNC(=O)c3cccc(Nc4nc5ccccc5n5cnnc45)c3)CC2)cc1 ZINC000101361642 554743243 /nfs/dbraw/zinc/74/32/43/554743243.db2.gz ANAJEDJROQAVRY-UHFFFAOYSA-N 0 1 536.640 3.972 50 10 KHCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(Nc4nc5ccccc5n5cnnc45)cc3)CC2)cc1 ZINC000101361673 554743238 /nfs/dbraw/zinc/74/32/38/554743238.db2.gz SPNBBEDEOYMZFL-UHFFFAOYSA-N 0 1 536.640 3.972 50 10 KHCAMN CCCCn1c(O)c(C=CC=C2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)c(=O)n(CCCC)c1=O ZINC000101410057 554763380 /nfs/dbraw/zinc/76/33/80/554763380.db2.gz ATJCYSYHWGQAET-BUHFOSPRSA-N 0 1 516.639 3.867 50 10 KHCAMN COc1ccc(N2CCN(CCCNC(=O)CN3C(=O)/C(=C\c4ccc(F)cc4)Oc4ccccc43)CC2)cc1 ZINC000101632850 554811988 /nfs/dbraw/zinc/81/19/88/554811988.db2.gz UAJYKDCEOLQXOE-XHLNEMQHSA-N 0 1 544.627 3.929 50 10 KHCAMN Cc1c(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(=O)oc2c1cc1c3c2CCCN3CCC1 ZINC000102461507 554935286 /nfs/dbraw/zinc/93/52/86/554935286.db2.gz XDYLHJHSGUUSHU-HZHRSRAPSA-N 0 1 515.541 3.644 50 10 KHCAMN COc1ccc(N2CCN(CCCNC(=O)Cc3ccc(-n4c(=O)c5ccccc5[nH]c4=S)cc3)CC2)cc1 ZINC000102756762 555049775 /nfs/dbraw/zinc/04/97/75/555049775.db2.gz NHDWHHKMMVTAPX-UHFFFAOYSA-N 0 1 543.693 3.928 50 10 KHCAMN Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1 ZINC000102923360 555147820 /nfs/dbraw/zinc/14/78/20/555147820.db2.gz MVZZEFODBFMCDW-UHFFFAOYSA-N 0 1 555.568 3.641 50 10 KHCAMN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000103093139 555272169 /nfs/dbraw/zinc/27/21/69/555272169.db2.gz GGDPNCYMDQATMP-UHFFFAOYSA-N 0 1 598.589 3.830 50 10 KHCAMN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000211035859 571576206 /nfs/dbraw/zinc/57/62/06/571576206.db2.gz MDKOIZBQBFGFEW-XMHGGMMESA-N 0 1 510.622 3.722 50 10 KHCAMN O=C(C[C@@H](c1ccc(O)cc1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217594953 571601876 /nfs/dbraw/zinc/60/18/76/571601876.db2.gz MFVXJGQZCOQGHR-IBGZPJMESA-N 0 1 503.507 3.663 50 10 KHCAMN O=C(C[C@H](c1ccc(O)cc1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217595013 571601823 /nfs/dbraw/zinc/60/18/23/571601823.db2.gz MFVXJGQZCOQGHR-LJQANCHMSA-N 0 1 503.507 3.663 50 10 KHCAMN O=C(C[C@@H](c1cccc(O)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217599802 571601838 /nfs/dbraw/zinc/60/18/38/571601838.db2.gz SCFKRCCXYIIOBI-IBGZPJMESA-N 0 1 503.507 3.663 50 10 KHCAMN O=C(C[C@H](c1cccc(O)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217599887 571601799 /nfs/dbraw/zinc/60/17/99/571601799.db2.gz SCFKRCCXYIIOBI-LJQANCHMSA-N 0 1 503.507 3.663 50 10 KHCAMN CN1CCN(C(=O)C[C@H](c2ccc(O)cc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217671895 571602255 /nfs/dbraw/zinc/60/22/55/571602255.db2.gz UFMBMYHUOUDQTQ-HXUWFJFHSA-N 0 1 516.550 3.578 50 10 KHCAMN CN1CCN(C(=O)C[C@@H](c2ccc(O)cc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217671986 571602322 /nfs/dbraw/zinc/60/23/22/571602322.db2.gz UFMBMYHUOUDQTQ-FQEVSTJZSA-N 0 1 516.550 3.578 50 10 KHCAMN COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1O ZINC000217725822 1066514456 /nfs/dbraw/zinc/51/44/56/1066514456.db2.gz XLXAVJCMDTYKDZ-SFHVURJKSA-N 0 1 533.533 3.672 50 10 KHCAMN COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1O ZINC000217725904 1066514406 /nfs/dbraw/zinc/51/44/06/1066514406.db2.gz XLXAVJCMDTYKDZ-GOSISDBHSA-N 0 1 533.533 3.672 50 10 KHCAMN CN1CCN(C(=O)C[C@H](c2ccsc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217746800 571602593 /nfs/dbraw/zinc/60/25/93/571602593.db2.gz XWLBPTPLUYRXSX-GOSISDBHSA-N 0 1 506.580 3.934 50 10 KHCAMN CN1CCN(C(=O)C[C@@H](c2ccsc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217746877 571602565 /nfs/dbraw/zinc/60/25/65/571602565.db2.gz XWLBPTPLUYRXSX-SFHVURJKSA-N 0 1 506.580 3.934 50 10 KHCAMN CN1CCN(C(=O)C[C@H](c2cccc(O)c2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217771069 571602607 /nfs/dbraw/zinc/60/26/07/571602607.db2.gz YCCZNJVPCXNIFL-HXUWFJFHSA-N 0 1 516.550 3.578 50 10 KHCAMN CN1CCN(C(=O)C[C@@H](c2cccc(O)c2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217771139 571602586 /nfs/dbraw/zinc/60/25/86/571602586.db2.gz YCCZNJVPCXNIFL-FQEVSTJZSA-N 0 1 516.550 3.578 50 10 KHCAMN COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1 ZINC000217829028 1066514880 /nfs/dbraw/zinc/51/48/80/1066514880.db2.gz LHIDRPBFYKMUQZ-FQEVSTJZSA-N 0 1 547.560 3.975 50 10 KHCAMN COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1 ZINC000217829107 1066514696 /nfs/dbraw/zinc/51/46/96/1066514696.db2.gz LHIDRPBFYKMUQZ-HXUWFJFHSA-N 0 1 547.560 3.975 50 10 KHCAMN O=C(C[C@H](c1cc2ccccc2[nH]c1=O)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217858120 1066515033 /nfs/dbraw/zinc/51/50/33/1066515033.db2.gz AOGBJFLHOVZRKQ-LJQANCHMSA-N 0 1 554.555 3.799 50 10 KHCAMN O=C(C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217858199 1066514834 /nfs/dbraw/zinc/51/48/34/1066514834.db2.gz AOGBJFLHOVZRKQ-IBGZPJMESA-N 0 1 554.555 3.799 50 10 KHCAMN CN1CCN(C(=O)C[C@H](c2cc3ccccc3[nH]c2=O)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217858482 1066514717 /nfs/dbraw/zinc/51/47/17/1066514717.db2.gz UFCZDRHDIRELMI-HXUWFJFHSA-N 0 1 567.598 3.714 50 10 KHCAMN CN1CCN(C(=O)C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217858553 1066514782 /nfs/dbraw/zinc/51/47/82/1066514782.db2.gz UFCZDRHDIRELMI-FQEVSTJZSA-N 0 1 567.598 3.714 50 10 KHCAMN COc1cccc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c1 ZINC000217880249 1066515108 /nfs/dbraw/zinc/51/51/08/1066515108.db2.gz OCJOSHCWTOQTMG-NRFANRHFSA-N 0 1 530.577 3.881 50 10 KHCAMN COc1cccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c1 ZINC000217880332 1066514859 /nfs/dbraw/zinc/51/48/59/1066514859.db2.gz OCJOSHCWTOQTMG-OAQYLSRUSA-N 0 1 530.577 3.881 50 10 KHCAMN COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000217908102 1066515600 /nfs/dbraw/zinc/51/56/00/1066515600.db2.gz SFIUKFRMFWTQMI-FQEVSTJZSA-N 0 1 517.534 3.966 50 10 KHCAMN COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000217908184 1066515459 /nfs/dbraw/zinc/51/54/59/1066515459.db2.gz SFIUKFRMFWTQMI-HXUWFJFHSA-N 0 1 517.534 3.966 50 10 KHCAMN CN1CCN(C(=O)C[C@H](c2ccccc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217908294 1066515502 /nfs/dbraw/zinc/51/55/02/1066515502.db2.gz NMBCLOLTTOKAKA-HXUWFJFHSA-N 0 1 500.551 3.873 50 10 KHCAMN CN1CCN(C(=O)C[C@@H](c2ccccc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217908370 1066515403 /nfs/dbraw/zinc/51/54/03/1066515403.db2.gz NMBCLOLTTOKAKA-FQEVSTJZSA-N 0 1 500.551 3.873 50 10 KHCAMN COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCOCC3)c3c(=O)c(O)c(O)c4c(O)cc(-c5ccccc5)oc3-4)cc2c1 ZINC000217919099 1066515522 /nfs/dbraw/zinc/51/55/22/1066515522.db2.gz LIPVJYNUWNICAO-FQEVSTJZSA-N 0 1 584.581 3.808 50 10 KHCAMN COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCOCC3)c3c(=O)c(O)c(O)c4c(O)cc(-c5ccccc5)oc3-4)cc2c1 ZINC000217919188 1066515544 /nfs/dbraw/zinc/51/55/44/1066515544.db2.gz LIPVJYNUWNICAO-HXUWFJFHSA-N 0 1 584.581 3.808 50 10 KHCAMN COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)c2ccccc12 ZINC000230465215 572186289 /nfs/dbraw/zinc/18/62/89/572186289.db2.gz ULPSGKSLVJBZFF-JOCHJYFZSA-N 0 1 525.561 3.854 50 10 KHCAMN COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)c2ccccc12 ZINC000230465254 572186430 /nfs/dbraw/zinc/18/64/30/572186430.db2.gz ULPSGKSLVJBZFF-QFIPXVFZSA-N 0 1 525.561 3.854 50 10 KHCAMN CC(C)[N@@H+](C)C1CCN(Cc2cc(I)cc(I)c2[O-])CC1 ZINC000252569026 572263565 /nfs/dbraw/zinc/26/35/65/572263565.db2.gz VUPALXOCZDTMSH-UHFFFAOYSA-N 0 1 514.189 3.906 50 10 KHCAMN COCCC[N@H+](Cc1c([O-])ccc2c(C)c(CC(=O)OC)c(=O)oc21)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730190 1066203350 /nfs/dbraw/zinc/20/33/50/1066203350.db2.gz YZVKKUBJPHTXEN-GBXCKJPGSA-N 0 1 500.636 3.626 50 10 KHCAMN COCCC[N@@H+](Cc1c([O-])ccc2c(C)c(CC(=O)OC)c(=O)oc21)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730190 1066203344 /nfs/dbraw/zinc/20/33/44/1066203344.db2.gz YZVKKUBJPHTXEN-GBXCKJPGSA-N 0 1 500.636 3.626 50 10 KHCAMN COCCC[NH+](Cc1c([O-])ccc2c(C)c(CC(=O)OC)c(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524730190 1066203341 /nfs/dbraw/zinc/20/33/41/1066203341.db2.gz YZVKKUBJPHTXEN-GBXCKJPGSA-N 0 1 500.636 3.626 50 10 KHCAMN COc1cc([C@H](CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)c2oc(C)cc(=O)c2O)ccc1O ZINC000604405445 1066508231 /nfs/dbraw/zinc/50/82/31/1066508231.db2.gz SXZZXCRSTVDRPZ-BJKOFHAPSA-N 0 1 535.641 3.909 50 10 KHCAMN COc1cc([C@@H](CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)c2oc(C)cc(=O)c2O)ccc1O ZINC000604405447 1066508287 /nfs/dbraw/zinc/50/82/87/1066508287.db2.gz SXZZXCRSTVDRPZ-DNQXCXABSA-N 0 1 535.641 3.909 50 10 KHCAMN COc1cc([C@@H](CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c2oc(C)cc(=O)c2O)ccc1O ZINC000604405448 1066508162 /nfs/dbraw/zinc/50/81/62/1066508162.db2.gz SXZZXCRSTVDRPZ-RPWUZVMVSA-N 0 1 535.641 3.909 50 10 KHCAMN COc1cc([C@H](CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c2oc(C)cc(=O)c2O)ccc1O ZINC000604405449 1066508348 /nfs/dbraw/zinc/50/83/48/1066508348.db2.gz SXZZXCRSTVDRPZ-ZEQRLZLVSA-N 0 1 535.641 3.909 50 10 KHCAMN