smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1[C@H]2C=C(c3ccc(Cl)cc3)C[C@@H]1CC2 ZINC000000022173 173205867 /nfs/dbraw/zinc/20/58/67/173205867.db2.gz HOMPRVJHQIRSOD-KGLIPLIRSA-N 0 3 233.742 3.590 40 0 BHABHN Cc1ccccc1[C@H](c1ccccc1)N(C)C ZINC000001555247 179346255 /nfs/dbraw/zinc/34/62/55/179346255.db2.gz FXBIEWZVOUNCDC-INIZCTEOSA-N 0 3 225.335 3.646 40 0 BHABHN CCCC[C@H]1CCCCN1CSCC ZINC000001592265 169014187 /nfs/dbraw/zinc/01/41/87/169014187.db2.gz KUGLYLDXKDHJTM-LBPRGKRZSA-N 0 3 215.406 3.742 40 0 BHABHN CN(C)CC=C(c1ccccc1)c1ccccc1 ZINC000001593540 383909889 /nfs/dbraw/zinc/90/98/89/383909889.db2.gz DSABYSFEBZNURG-UHFFFAOYSA-N 0 3 237.346 3.680 40 0 BHABHN CC(C)NC(c1ccccc1)c1ccccc1 ZINC000001600229 167092744 /nfs/dbraw/zinc/09/27/44/167092744.db2.gz DAEFOQDMAOMQFU-UHFFFAOYSA-N 0 3 225.335 3.774 40 0 BHABHN Cc1cc(O)c(C(C)C)cc1CN1CCCCC1 ZINC000001712460 178195363 /nfs/dbraw/zinc/19/53/63/178195363.db2.gz YJLSEOKLMNCBLJ-UHFFFAOYSA-N 0 3 247.382 3.810 40 0 in-vitro BHABHN CCCN[C@@H](Cc1ccccc1)c1ccco1 ZINC000001737690 169279469 /nfs/dbraw/zinc/27/94/69/169279469.db2.gz KSDHOBPTXOROPO-AWEZNQCLSA-N 0 3 229.323 3.563 40 0 BHABHN Cc1c2[nH]c3ccccc3c2cc2c1CCN=C2 ZINC000001760791 342712242 /nfs/dbraw/zinc/71/22/42/342712242.db2.gz HEIREDMIGONFIR-UHFFFAOYSA-N 0 3 234.302 3.605 40 0 BHABHN CCCN[C@H](Cc1ccccc1)c1ccco1 ZINC000002032627 169289780 /nfs/dbraw/zinc/28/97/80/169289780.db2.gz KSDHOBPTXOROPO-CQSZACIVSA-N 0 3 229.323 3.563 40 0 BHABHN C[C@H](NCc1ccccc1)c1ccc(F)cc1 ZINC000002575971 387849806 /nfs/dbraw/zinc/84/98/06/387849806.db2.gz SKSDYYVUOGKGCR-LBPRGKRZSA-N 0 3 229.298 3.677 40 0 BHABHN Cc1ccc([C@H](C)NCc2ccccc2)cc1 ZINC000002575972 383978080 /nfs/dbraw/zinc/97/80/80/383978080.db2.gz LCMHOUMRBZARCR-AWEZNQCLSA-N 0 3 225.335 3.846 40 0 BHABHN CCCCc1nc2ccccc2c(N)c1CC ZINC000003010022 169028114 /nfs/dbraw/zinc/02/81/14/169028114.db2.gz HFFYPWXMAFUNGG-UHFFFAOYSA-N 0 3 228.339 3.722 40 0 BHABHN CN(C)C[C@H]1CCCCCCCCCCC1=O ZINC000003593489 172492760 /nfs/dbraw/zinc/49/27/60/172492760.db2.gz SLKHXYLYZYHQIK-CQSZACIVSA-N 0 3 239.403 3.648 40 0 BHABHN CN(C)C[C@@H]1CCCCCCCCCCC1=O ZINC000003593490 384016891 /nfs/dbraw/zinc/01/68/91/384016891.db2.gz SLKHXYLYZYHQIK-AWEZNQCLSA-N 0 3 239.403 3.648 40 0 BHABHN C[C@@H](NCc1ccccc1)c1ccc(F)cc1 ZINC000004240699 136208072 /nfs/dbraw/zinc/20/80/72/136208072.db2.gz SKSDYYVUOGKGCR-GFCCVEGCSA-N 0 3 229.298 3.677 40 0 BHABHN COc1ccc([C@H](C)NCc2ccccc2)cc1 ZINC000004240725 136208075 /nfs/dbraw/zinc/20/80/75/136208075.db2.gz UUERSPCNHLAMES-ZDUSSCGKSA-N 0 3 241.334 3.546 40 0 BHABHN COc1ccc([C@@H](C)NCc2ccccc2)cc1 ZINC000004240727 136208079 /nfs/dbraw/zinc/20/80/79/136208079.db2.gz UUERSPCNHLAMES-CYBMUJFWSA-N 0 3 241.334 3.546 40 0 BHABHN Cc1ccc([C@@H](C)NCc2ccccc2)cc1 ZINC000004240785 136208066 /nfs/dbraw/zinc/20/80/66/136208066.db2.gz LCMHOUMRBZARCR-CQSZACIVSA-N 0 3 225.335 3.846 40 0 BHABHN Cc1ccc(CNCc2ccc(C)s2)s1 ZINC000004775341 346607414 /nfs/dbraw/zinc/60/74/14/346607414.db2.gz UXOIFJUCRJRMBT-UHFFFAOYSA-N 0 3 237.393 3.716 40 0 BHABHN CN(C/C=C\c1ccccc1)Cc1ccccc1 ZINC000004801947 346606644 /nfs/dbraw/zinc/60/66/44/346606644.db2.gz VCFSFBCCSGVCHZ-JYRVWZFOSA-N 0 3 237.346 3.832 40 0 BHABHN CCCC[C@@H]1CCCCN1CSCC ZINC000004918471 342754377 /nfs/dbraw/zinc/75/43/77/342754377.db2.gz KUGLYLDXKDHJTM-GFCCVEGCSA-N 0 3 215.406 3.742 40 0 BHABHN C=C1c2ccccc2C=NN1c1ccccc1 ZINC000004995555 132317423 /nfs/dbraw/zinc/31/74/23/132317423.db2.gz PHSIHDPWLDXQCJ-UHFFFAOYSA-N 0 3 220.275 3.511 40 0 BHABHN CN1CC=C(/C=C/C2=CC[C@H]3C[C@@H]2C3(C)C)CC1 ZINC000005019038 187300212 /nfs/dbraw/zinc/30/02/12/187300212.db2.gz JSNGCOSGKWGFMC-SWJNODNISA-N 0 3 243.394 3.797 40 0 BHABHN CN1CC=C(/C=C/c2ccc(Cl)cc2)CC1 ZINC000005718770 384126372 /nfs/dbraw/zinc/12/63/72/384126372.db2.gz OHEYIFBZNQMNES-NSCUHMNNSA-N 0 3 233.742 3.615 40 0 BHABHN CN(C/C=C/c1ccccc1)Cc1ccccc1 ZINC000006437399 342777924 /nfs/dbraw/zinc/77/79/24/342777924.db2.gz VCFSFBCCSGVCHZ-MDWZMJQESA-N 0 3 237.346 3.832 40 0 BHABHN Cc1ccccc1[C@@H](c1ccccc1)N(C)C ZINC000008579246 179328228 /nfs/dbraw/zinc/32/82/28/179328228.db2.gz FXBIEWZVOUNCDC-MRXNPFEDSA-N 0 3 225.335 3.646 40 0 BHABHN Cc1oc(C(C)C)c(CN2CCCC2)c1C ZINC000013610665 342868623 /nfs/dbraw/zinc/86/86/23/342868623.db2.gz ASMWYPFADPUXSC-UHFFFAOYSA-N 0 3 221.344 3.616 40 0 BHABHN c1csc(CNCc2ccc3[nH]ccc3c2)c1 ZINC000015424186 359987369 /nfs/dbraw/zinc/98/73/69/359987369.db2.gz CTIHOVXTFCJPEX-UHFFFAOYSA-N 0 3 242.347 3.519 40 0 BHABHN Cc1ccc([C@@H](N)c2ccc(Cl)cc2)cc1 ZINC000019804064 386592838 /nfs/dbraw/zinc/59/28/38/386592838.db2.gz DKXNNYRMIUEUGE-CQSZACIVSA-N 0 3 231.726 3.697 40 0 BHABHN Cc1ccc([C@H](N)c2ccc(Cl)cc2)cc1 ZINC000019804065 353656294 /nfs/dbraw/zinc/65/62/94/353656294.db2.gz DKXNNYRMIUEUGE-AWEZNQCLSA-N 0 3 231.726 3.697 40 0 BHABHN CNCc1ccc(-c2cc(Cl)ccc2C)o1 ZINC000020158637 173388406 /nfs/dbraw/zinc/38/84/06/173388406.db2.gz SYARTFWAEBPGNA-UHFFFAOYSA-N 0 3 235.714 3.628 40 0 BHABHN CCCCC[C@@H](N)c1cc(F)ccc1F ZINC000020481340 342986659 /nfs/dbraw/zinc/98/66/59/342986659.db2.gz NMSYRTHLBRBEBQ-GFCCVEGCSA-N 0 3 213.271 3.545 40 0 BHABHN CCCCC[C@H](N)c1cc(F)ccc1F ZINC000020481342 342986835 /nfs/dbraw/zinc/98/68/35/342986835.db2.gz NMSYRTHLBRBEBQ-LBPRGKRZSA-N 0 3 213.271 3.545 40 0 BHABHN c1ccc(-c2ccc(C3=NCCC3)cc2)cc1 ZINC000022115619 183379534 /nfs/dbraw/zinc/37/95/34/183379534.db2.gz GARMKAUDODJLEK-UHFFFAOYSA-N 0 3 221.303 3.937 40 0 BHABHN Cc1ccc2nc(Nc3cccc(C)c3)[nH]c2c1 ZINC000026474262 179158415 /nfs/dbraw/zinc/15/84/15/179158415.db2.gz VYTDFQWCXBANTG-UHFFFAOYSA-N 0 3 237.306 3.923 40 0 BHABHN Cc1ccc(NC(=N)c2ccccc2)c(C)c1 ZINC000033404814 343253015 /nfs/dbraw/zinc/25/30/15/343253015.db2.gz YCXUHIMVNPETAZ-UHFFFAOYSA-N 0 3 224.307 3.741 40 0 BHABHN CC(C)NCc1ccccc1OC1CCCC1 ZINC000033465018 167120629 /nfs/dbraw/zinc/12/06/29/167120629.db2.gz XZBTYJIBWXSNQQ-UHFFFAOYSA-N 0 3 233.355 3.506 40 0 BHABHN CCCNCc1ccccc1OC1CCCC1 ZINC000033465019 169268455 /nfs/dbraw/zinc/26/84/55/169268455.db2.gz HCNINAUBWFDWIG-UHFFFAOYSA-N 0 3 233.355 3.508 40 0 BHABHN CCCCOc1ccccc1[C@@H](C)NCC ZINC000034820778 343278784 /nfs/dbraw/zinc/27/87/84/343278784.db2.gz IRTGICAQXFKNCU-GFCCVEGCSA-N 0 3 221.344 3.536 40 0 BHABHN CCCCOc1ccccc1[C@H](C)NCC ZINC000034820780 343278888 /nfs/dbraw/zinc/27/88/88/343278888.db2.gz IRTGICAQXFKNCU-LBPRGKRZSA-N 0 3 221.344 3.536 40 0 BHABHN CCN[C@H](C)c1ccccc1O[C@H](C)CC ZINC000034820903 170159992 /nfs/dbraw/zinc/15/99/92/170159992.db2.gz MBFLRLQPEUYNFO-VXGBXAGGSA-N 0 3 221.344 3.534 40 0 BHABHN CCN[C@H](C)c1ccccc1O[C@@H](C)CC ZINC000034820905 170160116 /nfs/dbraw/zinc/16/01/16/170160116.db2.gz MBFLRLQPEUYNFO-NWDGAFQWSA-N 0 3 221.344 3.534 40 0 BHABHN CCN[C@@H](C)c1ccccc1O[C@H](C)CC ZINC000034820906 170142134 /nfs/dbraw/zinc/14/21/34/170142134.db2.gz MBFLRLQPEUYNFO-NEPJUHHUSA-N 0 3 221.344 3.534 40 0 BHABHN CCN[C@@H](C)c1ccccc1O[C@@H](C)CC ZINC000034820908 170142174 /nfs/dbraw/zinc/14/21/74/170142174.db2.gz MBFLRLQPEUYNFO-RYUDHWBXSA-N 0 3 221.344 3.534 40 0 BHABHN CCN[C@@H](C)c1ccccc1OC1CCCC1 ZINC000034821062 170141513 /nfs/dbraw/zinc/14/15/13/170141513.db2.gz AOYUKBZEJYGJDP-LBPRGKRZSA-N 0 3 233.355 3.679 40 0 BHABHN CCN[C@H](C)c1ccccc1OC1CCCC1 ZINC000034821064 170160413 /nfs/dbraw/zinc/16/04/13/170160413.db2.gz AOYUKBZEJYGJDP-GFCCVEGCSA-N 0 3 233.355 3.679 40 0 BHABHN CC1CN(C(c2ccccc2)c2ccccc2)C1 ZINC000035061592 168189890 /nfs/dbraw/zinc/18/98/90/168189890.db2.gz NBCXZRVQEDJOBK-UHFFFAOYSA-N 0 3 237.346 3.728 40 0 BHABHN Cc1cc(NCc2ccccn2)c2ccccc2n1 ZINC000035206346 178172569 /nfs/dbraw/zinc/17/25/69/178172569.db2.gz XITMFBGPURIVRM-UHFFFAOYSA-N 0 3 249.317 3.550 40 0 BHABHN C[C@H](N)c1ccc(-c2ccc(F)cc2)s1 ZINC000036927699 343328083 /nfs/dbraw/zinc/32/80/83/343328083.db2.gz WPOCLTUPVGBSAF-QMMMGPOBSA-N 0 3 221.300 3.574 40 0 BHABHN C[C@@H](N)c1ccc(-c2ccc(F)cc2)s1 ZINC000036927700 383920946 /nfs/dbraw/zinc/92/09/46/383920946.db2.gz WPOCLTUPVGBSAF-MRVPVSSYSA-N 0 3 221.300 3.574 40 0 BHABHN N=C(Nc1ccccc1)Nc1ccc(Cl)cc1 ZINC000040164006 181200280 /nfs/dbraw/zinc/20/02/80/181200280.db2.gz BPRGNGOSDSTFAT-UHFFFAOYSA-N 0 3 245.713 3.799 40 0 BHABHN N=C(Nc1ccccc1)Nc1ccccc1Cl ZINC000040164010 181200435 /nfs/dbraw/zinc/20/04/35/181200435.db2.gz XDZKAZSMUVGUJH-UHFFFAOYSA-N 0 3 245.713 3.799 40 0 BHABHN N=C(Nc1ccccc1)Nc1cccc(Cl)c1 ZINC000040164014 181200393 /nfs/dbraw/zinc/20/03/93/181200393.db2.gz YRTMCBGADOFAFW-UHFFFAOYSA-N 0 3 245.713 3.799 40 0 BHABHN Cc1ccc(NC(=N)Nc2ccccc2F)cc1 ZINC000040164022 259315858 /nfs/dbraw/zinc/31/58/58/259315858.db2.gz GJFGTBAPBADNHP-UHFFFAOYSA-N 0 3 243.285 3.593 40 0 BHABHN Cc1cccc(NC(=N)Nc2ccc(F)cc2)c1 ZINC000040164024 187263032 /nfs/dbraw/zinc/26/30/32/187263032.db2.gz DSNVFABVDVFUCS-UHFFFAOYSA-N 0 3 243.285 3.593 40 0 BHABHN Cc1ccc(NC(=N)Nc2ccc(F)cc2)cc1 ZINC000040164025 343397827 /nfs/dbraw/zinc/39/78/27/343397827.db2.gz KIWITYQPXGTYIK-UHFFFAOYSA-N 0 3 243.285 3.593 40 0 BHABHN Cc1ccc([C@H](N)C2CCCCCC2)o1 ZINC000053714413 178906291 /nfs/dbraw/zinc/90/62/91/178906291.db2.gz NYUCCSQRZNDZFL-CYBMUJFWSA-N 0 3 207.317 3.558 40 0 BHABHN Cc1ccc([C@@H](N)C2CCCCCC2)o1 ZINC000053714415 384803416 /nfs/dbraw/zinc/80/34/16/384803416.db2.gz NYUCCSQRZNDZFL-ZDUSSCGKSA-N 0 3 207.317 3.558 40 0 BHABHN CC[C@H](NC)c1cccc(Cl)c1Cl ZINC000055224062 384876733 /nfs/dbraw/zinc/87/67/33/384876733.db2.gz MTJHQODTFNARQD-VIFPVBQESA-N 0 3 218.127 3.664 40 0 BHABHN CC[C@@H](NC)c1cccc(Cl)c1Cl ZINC000055224064 384875912 /nfs/dbraw/zinc/87/59/12/384875912.db2.gz MTJHQODTFNARQD-SECBINFHSA-N 0 3 218.127 3.664 40 0 BHABHN Clc1ccc([C@H]2NCCc3ccsc32)cc1 ZINC000060176718 342920391 /nfs/dbraw/zinc/92/03/91/342920391.db2.gz KRPWVUUKZKNQCG-GFCCVEGCSA-N 0 3 249.766 3.637 40 0 BHABHN Clc1ccc([C@@H]2NCCc3ccsc32)cc1 ZINC000060176719 342920274 /nfs/dbraw/zinc/92/02/74/342920274.db2.gz KRPWVUUKZKNQCG-LBPRGKRZSA-N 0 3 249.766 3.637 40 0 BHABHN Cc1nc2ccc(Cl)cc2c(N)c1C(C)C ZINC000061687731 383861113 /nfs/dbraw/zinc/86/11/13/383861113.db2.gz HEMHHNQQATWOQS-UHFFFAOYSA-N 0 3 234.730 3.902 40 0 BHABHN CC(C)CN1CCC[C@@H]1c1ccc(Cl)nc1 ZINC000072211454 385072800 /nfs/dbraw/zinc/07/28/00/385072800.db2.gz GWWSGFICKUUJQA-GFCCVEGCSA-N 0 3 238.762 3.528 40 0 BHABHN CC(C)CN1CCC[C@H]1c1ccc(Cl)nc1 ZINC000072211455 385070433 /nfs/dbraw/zinc/07/04/33/385070433.db2.gz GWWSGFICKUUJQA-LBPRGKRZSA-N 0 3 238.762 3.528 40 0 BHABHN CCCCN1CCC[C@@H]1c1ccc(Cl)nc1 ZINC000072211456 385072367 /nfs/dbraw/zinc/07/23/67/385072367.db2.gz SQIYYWRJZUTRCS-GFCCVEGCSA-N 0 3 238.762 3.672 40 0 BHABHN CCCCN1CCC[C@H]1c1ccc(Cl)nc1 ZINC000072211457 385072451 /nfs/dbraw/zinc/07/24/51/385072451.db2.gz SQIYYWRJZUTRCS-LBPRGKRZSA-N 0 3 238.762 3.672 40 0 BHABHN CC(C)CN1CCC[C@@H]1c1cccnc1Cl ZINC000072211502 385072993 /nfs/dbraw/zinc/07/29/93/385072993.db2.gz HXJDLSNAEFMBIS-GFCCVEGCSA-N 0 3 238.762 3.528 40 0 BHABHN CC(C)CN1CCC[C@H]1c1cccnc1Cl ZINC000072211503 385070348 /nfs/dbraw/zinc/07/03/48/385070348.db2.gz HXJDLSNAEFMBIS-LBPRGKRZSA-N 0 3 238.762 3.528 40 0 BHABHN CCCCN1CCC[C@@H]1c1cccnc1Cl ZINC000072211504 385072253 /nfs/dbraw/zinc/07/22/53/385072253.db2.gz KYCUNBFEYSZCIC-GFCCVEGCSA-N 0 3 238.762 3.672 40 0 BHABHN CCCCN1CCC[C@H]1c1cccnc1Cl ZINC000072211505 385072564 /nfs/dbraw/zinc/07/25/64/385072564.db2.gz KYCUNBFEYSZCIC-LBPRGKRZSA-N 0 3 238.762 3.672 40 0 BHABHN Cc1cc([C@@H]2CCCN2C(C)C)cnc1Cl ZINC000072217779 259318114 /nfs/dbraw/zinc/31/81/14/259318114.db2.gz VBMFAOYEHRNFMS-LBPRGKRZSA-N 0 3 238.762 3.589 40 0 BHABHN Cc1cc([C@H]2CCCN2C(C)C)cnc1Cl ZINC000072217780 259318163 /nfs/dbraw/zinc/31/81/63/259318163.db2.gz VBMFAOYEHRNFMS-GFCCVEGCSA-N 0 3 238.762 3.589 40 0 BHABHN CCCN1CCC[C@@H]1c1cnc(Cl)c(C)c1 ZINC000072217781 259318108 /nfs/dbraw/zinc/31/81/08/259318108.db2.gz ALEHXIXZDPGGKT-GFCCVEGCSA-N 0 3 238.762 3.590 40 0 BHABHN CCCN1CCC[C@H]1c1cnc(Cl)c(C)c1 ZINC000072217782 259318141 /nfs/dbraw/zinc/31/81/41/259318141.db2.gz ALEHXIXZDPGGKT-LBPRGKRZSA-N 0 3 238.762 3.590 40 0 BHABHN Cc1cc(Cl)ncc1[C@@H]1CCCN1C(C)C ZINC000072217839 385094767 /nfs/dbraw/zinc/09/47/67/385094767.db2.gz ULNDSWTUYCGMJM-LBPRGKRZSA-N 0 3 238.762 3.589 40 0 BHABHN Cc1cc(Cl)ncc1[C@H]1CCCN1C(C)C ZINC000072217840 385093243 /nfs/dbraw/zinc/09/32/43/385093243.db2.gz ULNDSWTUYCGMJM-GFCCVEGCSA-N 0 3 238.762 3.589 40 0 BHABHN CCCN1CCC[C@@H]1c1cnc(Cl)cc1C ZINC000072217841 385092594 /nfs/dbraw/zinc/09/25/94/385092594.db2.gz JQOPBKJSZXDEGW-GFCCVEGCSA-N 0 3 238.762 3.590 40 0 BHABHN CCCN1CCC[C@H]1c1cnc(Cl)cc1C ZINC000072217842 385094908 /nfs/dbraw/zinc/09/49/08/385094908.db2.gz JQOPBKJSZXDEGW-LBPRGKRZSA-N 0 3 238.762 3.590 40 0 BHABHN Cc1nc(Cl)ccc1[C@@H]1CCCN1C(C)C ZINC000072217899 385095145 /nfs/dbraw/zinc/09/51/45/385095145.db2.gz HIDTXZYYWFIPKY-LBPRGKRZSA-N 0 3 238.762 3.589 40 0 BHABHN Cc1nc(Cl)ccc1[C@H]1CCCN1C(C)C ZINC000072217900 385093829 /nfs/dbraw/zinc/09/38/29/385093829.db2.gz HIDTXZYYWFIPKY-GFCCVEGCSA-N 0 3 238.762 3.589 40 0 BHABHN CCCN1CCC[C@@H]1c1ccc(Cl)nc1C ZINC000072217901 259528734 /nfs/dbraw/zinc/52/87/34/259528734.db2.gz RBRUFXMLOWDDFB-GFCCVEGCSA-N 0 3 238.762 3.590 40 0 BHABHN CCCN1CCC[C@H]1c1ccc(Cl)nc1C ZINC000072217902 385094589 /nfs/dbraw/zinc/09/45/89/385094589.db2.gz RBRUFXMLOWDDFB-LBPRGKRZSA-N 0 3 238.762 3.590 40 0 BHABHN CCN1CCCC[C@@H]1c1cnc2ccccc2c1 ZINC000072219581 385107637 /nfs/dbraw/zinc/10/76/37/385107637.db2.gz JRCLBUKTINLEGR-MRXNPFEDSA-N 0 3 240.350 3.782 40 0 BHABHN CCN1CCCC[C@H]1c1cnc2ccccc2c1 ZINC000072219582 385106605 /nfs/dbraw/zinc/10/66/05/385106605.db2.gz JRCLBUKTINLEGR-INIZCTEOSA-N 0 3 240.350 3.782 40 0 BHABHN c1coc([C@H]2CCCN2Cc2ccccc2)c1 ZINC000072221536 344514980 /nfs/dbraw/zinc/51/49/80/344514980.db2.gz YJTDMVSOVQMGGB-CQSZACIVSA-N 0 3 227.307 3.617 40 0 BHABHN c1coc([C@@H]2CCCN2Cc2ccccc2)c1 ZINC000072221537 344515078 /nfs/dbraw/zinc/51/50/78/344515078.db2.gz YJTDMVSOVQMGGB-AWEZNQCLSA-N 0 3 227.307 3.617 40 0 BHABHN c1cc([C@H]2CCCN2Cc2ccccc2)co1 ZINC000072221588 385106253 /nfs/dbraw/zinc/10/62/53/385106253.db2.gz ICTXNHNUHBWSDG-OAHLLOKOSA-N 0 3 227.307 3.617 40 0 BHABHN c1cc([C@@H]2CCCN2Cc2ccccc2)co1 ZINC000072221589 259320186 /nfs/dbraw/zinc/32/01/86/259320186.db2.gz ICTXNHNUHBWSDG-HNNXBMFYSA-N 0 3 227.307 3.617 40 0 BHABHN CC(C)N1CCCC[C@@H]1c1ccc(F)cc1 ZINC000072221848 259320034 /nfs/dbraw/zinc/32/00/34/259320034.db2.gz FKSUKGOYZJUGNE-CQSZACIVSA-N 0 3 221.319 3.761 40 0 BHABHN CC(C)N1CCCC[C@H]1c1ccc(F)cc1 ZINC000072221849 259320262 /nfs/dbraw/zinc/32/02/62/259320262.db2.gz FKSUKGOYZJUGNE-AWEZNQCLSA-N 0 3 221.319 3.761 40 0 BHABHN CC(C)N1CCC[C@@H]1c1nc2ccccc2s1 ZINC000072344543 384207221 /nfs/dbraw/zinc/20/72/21/384207221.db2.gz JPCJXXVQCNRRPE-GFCCVEGCSA-N 0 3 246.379 3.842 40 0 BHABHN CC(C)N1CCC[C@H]1c1nc2ccccc2s1 ZINC000072344544 188306622 /nfs/dbraw/zinc/30/66/22/188306622.db2.gz JPCJXXVQCNRRPE-LBPRGKRZSA-N 0 3 246.379 3.842 40 0 BHABHN CN(Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000075824426 384041845 /nfs/dbraw/zinc/04/18/45/384041845.db2.gz JLNXYERYHIEKKQ-UHFFFAOYSA-N 0 3 245.753 3.972 40 0 BHABHN N[C@@H](c1ccco1)C1CCCCCCC1 ZINC000083187751 384749044 /nfs/dbraw/zinc/74/90/44/384749044.db2.gz FESYPKWYUDZPCO-CYBMUJFWSA-N 0 3 207.317 3.640 40 0 BHABHN N[C@H](c1ccco1)C1CCCCCCC1 ZINC000083187754 384748110 /nfs/dbraw/zinc/74/81/10/384748110.db2.gz FESYPKWYUDZPCO-ZDUSSCGKSA-N 0 3 207.317 3.640 40 0 BHABHN Clc1ccc2c(c1)CCN[C@@H]2c1ccccc1 ZINC000083594513 343639417 /nfs/dbraw/zinc/63/94/17/343639417.db2.gz PVQUZKPQNVDNHD-OAHLLOKOSA-N 0 3 243.737 3.575 40 0 BHABHN Clc1ccc2c(c1)CCN[C@H]2c1ccccc1 ZINC000083594514 343639431 /nfs/dbraw/zinc/63/94/31/343639431.db2.gz PVQUZKPQNVDNHD-HNNXBMFYSA-N 0 3 243.737 3.575 40 0 BHABHN Cc1cc(CNCc2ccc(C)s2)c(C)o1 ZINC000085395876 178027158 /nfs/dbraw/zinc/02/71/58/178027158.db2.gz RZJYGGBKCHTDDX-UHFFFAOYSA-N 0 3 235.352 3.556 40 0 BHABHN CCCCC[C@H](N)c1c(F)cccc1F ZINC000086477640 385021198 /nfs/dbraw/zinc/02/11/98/385021198.db2.gz MOLVVRLRCJMUBM-NSHDSACASA-N 0 3 213.271 3.545 40 0 BHABHN CCCCC[C@@H](N)c1c(F)cccc1F ZINC000086477642 385020811 /nfs/dbraw/zinc/02/08/11/385020811.db2.gz MOLVVRLRCJMUBM-LLVKDONJSA-N 0 3 213.271 3.545 40 0 BHABHN Cc1nc2cc(Cl)ccc2c(N)c1C(C)C ZINC000095534962 180080595 /nfs/dbraw/zinc/08/05/95/180080595.db2.gz ZCPVNRLIGZVASN-UHFFFAOYSA-N 0 3 234.730 3.902 40 0 BHABHN CCCCN(CCCC)Cc1cccc(C=O)c1 ZINC000095739686 387004391 /nfs/dbraw/zinc/00/43/91/387004391.db2.gz XSOMVOWRXOGYHQ-UHFFFAOYSA-N 0 3 247.382 3.901 40 0 BHABHN CCCCN(CCCC)Cc1ccccc1C=O ZINC000095739688 387004721 /nfs/dbraw/zinc/00/47/21/387004721.db2.gz QCCVOBNLJHSCRN-UHFFFAOYSA-N 0 3 247.382 3.901 40 0 BHABHN CN1CCC(c2csc3ccccc23)CC1 ZINC000095863254 173001467 /nfs/dbraw/zinc/00/14/67/173001467.db2.gz PAMXCLDESKIOBB-UHFFFAOYSA-N 0 3 231.364 3.711 40 0 BHABHN CS[C@H]1CC[C@@H](N[C@H](C)c2ccc(C)o2)C1 ZINC000096478669 384462803 /nfs/dbraw/zinc/46/28/03/384462803.db2.gz QVTMFWVSLCTHDI-UTUOFQBUSA-N 0 3 239.384 3.523 40 0 BHABHN CS[C@H]1CC[C@@H](N[C@@H](C)c2ccc(C)o2)C1 ZINC000096478671 385966601 /nfs/dbraw/zinc/96/66/01/385966601.db2.gz QVTMFWVSLCTHDI-TUAOUCFPSA-N 0 3 239.384 3.523 40 0 BHABHN CS[C@H]1CC[C@H](N[C@H](C)c2ccc(C)o2)C1 ZINC000096478675 384461378 /nfs/dbraw/zinc/46/13/78/384461378.db2.gz QVTMFWVSLCTHDI-WOPDTQHZSA-N 0 3 239.384 3.523 40 0 BHABHN CS[C@H]1CC[C@H](N[C@@H](C)c2ccc(C)o2)C1 ZINC000096478677 385967708 /nfs/dbraw/zinc/96/77/08/385967708.db2.gz QVTMFWVSLCTHDI-SRVKXCTJSA-N 0 3 239.384 3.523 40 0 BHABHN CC1=CC(C)=Nc2ccc(Cl)cc2N1 ZINC000100243756 384626205 /nfs/dbraw/zinc/62/62/05/384626205.db2.gz OIUIWJDOKIPVBA-UHFFFAOYSA-N 0 3 206.676 3.762 40 0 BHABHN CC1=CC(C)=Nc2ccc(Cl)cc2N1 ZINC000104177911 384807952 /nfs/dbraw/zinc/80/79/52/384807952.db2.gz JLNYNFMAQMFPBI-UHFFFAOYSA-N 0 3 206.676 3.762 40 0 BHABHN NCc1c(Cl)c(Cl)cc(Cl)c1Cl ZINC000107502568 385567459 /nfs/dbraw/zinc/56/74/59/385567459.db2.gz TZJQHLNFQQNDDP-UHFFFAOYSA-N 0 3 244.936 3.759 40 0 BHABHN CN(C)Cc1c[nH]c2cc(Cl)c(Cl)cc12 ZINC000196569060 363231861 /nfs/dbraw/zinc/23/18/61/363231861.db2.gz UOSKXEVWJSTQAG-UHFFFAOYSA-N 0 3 243.137 3.536 40 0 BHABHN CN(Cc1cccc2ccccc21)c1ccncc1 ZINC000199937351 398214253 /nfs/dbraw/zinc/21/42/53/398214253.db2.gz IYONYCADCFFMPS-UHFFFAOYSA-N 0 3 248.329 3.871 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@@H](C)N1CCC ZINC000223712205 386095031 /nfs/dbraw/zinc/09/50/31/386095031.db2.gz FLLFHSFSXJPZPH-BXUZGUMPSA-N 0 3 220.360 3.513 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@@H](C)N1CCC ZINC000223712264 386093666 /nfs/dbraw/zinc/09/36/66/386093666.db2.gz FLLFHSFSXJPZPH-RISCZKNCSA-N 0 3 220.360 3.513 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@@H](C)N1C(C)C ZINC000223712727 386093554 /nfs/dbraw/zinc/09/35/54/386093554.db2.gz PSNRURLJDSBUGB-BXUZGUMPSA-N 0 3 220.360 3.511 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@@H](C)N1C(C)C ZINC000223712782 386093543 /nfs/dbraw/zinc/09/35/43/386093543.db2.gz PSNRURLJDSBUGB-RISCZKNCSA-N 0 3 220.360 3.511 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@@H](CC)N1CC ZINC000223715220 386094881 /nfs/dbraw/zinc/09/48/81/386094881.db2.gz JJVHOYZNKMLKAR-BXUZGUMPSA-N 0 3 220.360 3.513 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@@H](CC)N1CC ZINC000223715278 386093931 /nfs/dbraw/zinc/09/39/31/386093931.db2.gz JJVHOYZNKMLKAR-RISCZKNCSA-N 0 3 220.360 3.513 40 0 BHABHN CCCN1[C@@H](CC)Cc2[nH]ccc2[C@@H]1CC ZINC000223715649 169211987 /nfs/dbraw/zinc/21/19/87/169211987.db2.gz BKHAZJVHQBVHGS-FZMZJTMJSA-N 0 3 220.360 3.513 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@@H](CC)N1CCC ZINC000223715742 386094969 /nfs/dbraw/zinc/09/49/69/386094969.db2.gz KQENEWJCRYSICN-IUODEOHRSA-N 0 3 234.387 3.903 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@@H](CC)N1CCC ZINC000223715800 386093530 /nfs/dbraw/zinc/09/35/30/386093530.db2.gz KQENEWJCRYSICN-DOMZBBRYSA-N 0 3 234.387 3.903 40 0 BHABHN CCCN1[C@@H](CC)Cc2[nH]ccc2[C@@H]1C(C)C ZINC000223715879 169211310 /nfs/dbraw/zinc/21/13/10/169211310.db2.gz BVGOCLMCEYMMGJ-WFASDCNBSA-N 0 3 234.387 3.759 40 0 BHABHN CC[C@@H]1Cc2[nH]ccc2[C@@H](CC)N1C(C)C ZINC000223716225 171143900 /nfs/dbraw/zinc/14/39/00/171143900.db2.gz KRNRDHGERVKPGQ-BXUZGUMPSA-N 0 3 220.360 3.511 40 0 BHABHN CC[C@@H]1c2cc[nH]c2C[C@H](CC)N1C(C)C ZINC000223716281 386093264 /nfs/dbraw/zinc/09/32/64/386093264.db2.gz KRNRDHGERVKPGQ-SMDDNHRTSA-N 0 3 220.360 3.511 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@@H](CC)N1C(C)C ZINC000223716359 386094026 /nfs/dbraw/zinc/09/40/26/386094026.db2.gz RPVUOQSHDJUUPO-IUODEOHRSA-N 0 3 234.387 3.901 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@@H](CC)N1C(C)C ZINC000223716428 386094043 /nfs/dbraw/zinc/09/40/43/386094043.db2.gz RPVUOQSHDJUUPO-DOMZBBRYSA-N 0 3 234.387 3.901 40 0 BHABHN CC[C@@H]1Cc2[nH]ccc2[C@@H](C(C)C)N1C(C)C ZINC000223716514 171143274 /nfs/dbraw/zinc/14/32/74/171143274.db2.gz WYGCFSQGBPJGMU-IUODEOHRSA-N 0 3 234.387 3.757 40 0 BHABHN CC[C@H]1Cc2[nH]ccc2[C@@H](C(C)C)N1C(C)C ZINC000223716568 386094755 /nfs/dbraw/zinc/09/47/55/386094755.db2.gz WYGCFSQGBPJGMU-SWLSCSKDSA-N 0 3 234.387 3.757 40 0 BHABHN CCN(CC)Cc1cccn1-c1ccc(C)cc1 ZINC000225308939 386184531 /nfs/dbraw/zinc/18/45/31/386184531.db2.gz ANAJLMXFYGXPCO-UHFFFAOYSA-N 0 3 242.366 3.628 40 0 BHABHN CC(C)Cc1ccc(CNCc2ccccc2)[nH]1 ZINC000226019992 519439079 /nfs/dbraw/zinc/43/90/79/519439079.db2.gz NOUCAFPTXBPEOP-UHFFFAOYSA-N 0 3 242.366 3.503 40 0 BHABHN CCCCCCNCc1ccnn1[C@H](C)CC ZINC000256053323 387860507 /nfs/dbraw/zinc/86/05/07/387860507.db2.gz QZNRVTSSYFOJAP-CYBMUJFWSA-N 0 3 237.391 3.524 40 0 BHABHN CCCCCCNCc1ccnn1[C@@H](C)CC ZINC000256053324 387860693 /nfs/dbraw/zinc/86/06/93/387860693.db2.gz QZNRVTSSYFOJAP-ZDUSSCGKSA-N 0 3 237.391 3.524 40 0 BHABHN CCCN1[C@H](CC)Cc2[nH]ccc2[C@H]1CC ZINC000260825756 323128461 /nfs/dbraw/zinc/12/84/61/323128461.db2.gz BKHAZJVHQBVHGS-BXUZGUMPSA-N 0 3 220.360 3.513 40 0 BHABHN CCCN1[C@H](CC)Cc2[nH]ccc2[C@@H]1CC ZINC000260825759 323128439 /nfs/dbraw/zinc/12/84/39/323128439.db2.gz BKHAZJVHQBVHGS-RISCZKNCSA-N 0 3 220.360 3.513 40 0 BHABHN CCCN1[C@H](CC)c2cc[nH]c2C[C@@H]1CC ZINC000260825764 323128494 /nfs/dbraw/zinc/12/84/94/323128494.db2.gz BKHAZJVHQBVHGS-SMDDNHRTSA-N 0 3 220.360 3.513 40 0 BHABHN CCCN1[C@H](CC)Cc2[nH]ccc2[C@@H]1C(C)C ZINC000260825777 323128415 /nfs/dbraw/zinc/12/84/15/323128415.db2.gz BVGOCLMCEYMMGJ-DOMZBBRYSA-N 0 3 234.387 3.759 40 0 BHABHN CCCN1[C@H](CC)Cc2[nH]ccc2[C@H]1C(C)C ZINC000260825781 323128450 /nfs/dbraw/zinc/12/84/50/323128450.db2.gz BVGOCLMCEYMMGJ-IUODEOHRSA-N 0 3 234.387 3.759 40 0 BHABHN CCCN1[C@H](C(C)C)c2cc[nH]c2C[C@@H]1CC ZINC000260825784 323128483 /nfs/dbraw/zinc/12/84/83/323128483.db2.gz BVGOCLMCEYMMGJ-SWLSCSKDSA-N 0 3 234.387 3.759 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@H](C)N1CCC ZINC000260825819 323128543 /nfs/dbraw/zinc/12/85/43/323128543.db2.gz FLLFHSFSXJPZPH-FZMZJTMJSA-N 0 3 220.360 3.513 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@H](C)N1CCC ZINC000260825821 323128667 /nfs/dbraw/zinc/12/86/67/323128667.db2.gz FLLFHSFSXJPZPH-SMDDNHRTSA-N 0 3 220.360 3.513 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@H](CC)N1CC ZINC000260825861 323128604 /nfs/dbraw/zinc/12/86/04/323128604.db2.gz JJVHOYZNKMLKAR-FZMZJTMJSA-N 0 3 220.360 3.513 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@H](CC)N1CC ZINC000260825863 323128639 /nfs/dbraw/zinc/12/86/39/323128639.db2.gz JJVHOYZNKMLKAR-SMDDNHRTSA-N 0 3 220.360 3.513 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@H](CC)N1CCC ZINC000260825875 323128661 /nfs/dbraw/zinc/12/86/61/323128661.db2.gz KQENEWJCRYSICN-SWLSCSKDSA-N 0 3 234.387 3.903 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@H](CC)N1CCC ZINC000260825877 323128621 /nfs/dbraw/zinc/12/86/21/323128621.db2.gz KQENEWJCRYSICN-WFASDCNBSA-N 0 3 234.387 3.903 40 0 BHABHN CC[C@H]1Cc2[nH]ccc2[C@H](CC)N1C(C)C ZINC000260825879 323128540 /nfs/dbraw/zinc/12/85/40/323128540.db2.gz KRNRDHGERVKPGQ-FZMZJTMJSA-N 0 3 220.360 3.511 40 0 BHABHN CC[C@@H]1Cc2[nH]ccc2[C@H](CC)N1C(C)C ZINC000260825880 323128687 /nfs/dbraw/zinc/12/86/87/323128687.db2.gz KRNRDHGERVKPGQ-RISCZKNCSA-N 0 3 220.360 3.511 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@H](C)N1C(C)C ZINC000260825900 323128681 /nfs/dbraw/zinc/12/86/81/323128681.db2.gz PSNRURLJDSBUGB-FZMZJTMJSA-N 0 3 220.360 3.511 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@H](C)N1C(C)C ZINC000260825902 323128576 /nfs/dbraw/zinc/12/85/76/323128576.db2.gz PSNRURLJDSBUGB-SMDDNHRTSA-N 0 3 220.360 3.511 40 0 BHABHN CCC[C@@H]1c2cc[nH]c2C[C@H](CC)N1C(C)C ZINC000260825914 323128670 /nfs/dbraw/zinc/12/86/70/323128670.db2.gz RPVUOQSHDJUUPO-SWLSCSKDSA-N 0 3 234.387 3.901 40 0 BHABHN CCC[C@H]1c2cc[nH]c2C[C@H](CC)N1C(C)C ZINC000260825917 323128618 /nfs/dbraw/zinc/12/86/18/323128618.db2.gz RPVUOQSHDJUUPO-WFASDCNBSA-N 0 3 234.387 3.901 40 0 BHABHN CC[C@@H]1Cc2[nH]ccc2[C@H](C(C)C)N1C(C)C ZINC000260825959 323128600 /nfs/dbraw/zinc/12/86/00/323128600.db2.gz WYGCFSQGBPJGMU-DOMZBBRYSA-N 0 3 234.387 3.757 40 0 BHABHN CC[C@H]1Cc2[nH]ccc2[C@H](C(C)C)N1C(C)C ZINC000260825962 323128611 /nfs/dbraw/zinc/12/86/11/323128611.db2.gz WYGCFSQGBPJGMU-WFASDCNBSA-N 0 3 234.387 3.757 40 0 BHABHN CC1=CC(C23CC4CC(CC(C4)C2)C3)=NC1 ZINC000521395903 386718935 /nfs/dbraw/zinc/71/89/35/386718935.db2.gz KYGBZCRRJVVWAP-UHFFFAOYSA-N 0 3 215.340 3.604 40 0 BHABHN Cc1c(C(C)C)oc2c1[C@@H](N)CC(C)(C)C2 ZINC000575423172 387037571 /nfs/dbraw/zinc/03/75/71/387037571.db2.gz KYODPSULLACILO-JTQLQIEISA-N 0 3 221.344 3.684 40 0 BHABHN Cc1c(C(C)C)oc2c1[C@H](N)CC(C)(C)C2 ZINC000575423185 387037311 /nfs/dbraw/zinc/03/73/11/387037311.db2.gz KYODPSULLACILO-SNVBAGLBSA-N 0 3 221.344 3.684 40 0 BHABHN