smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccn2c1nc(CC(C)C)c2Nc1c(C)cccc1C ZINC000000320493 563588108 /nfs/dbraw/zinc/58/81/08/563588108.db2.gz RGWQDYXNBZXQPB-UHFFFAOYSA-N 0 1 307.441 5.202 10 0 DKAEMN Cc1ccc2nc(CC(C)C)c(Nc3c(C)cccc3C)n2c1 ZINC000000320504 563588047 /nfs/dbraw/zinc/58/80/47/563588047.db2.gz CWNDVSCELPHRGZ-UHFFFAOYSA-N 0 1 307.441 5.202 10 0 DKAEMN CCCc1nc2ccc(C)cn2c1NC(C)(C)CC(C)(C)C ZINC000000320714 563588245 /nfs/dbraw/zinc/58/82/45/563588245.db2.gz UMCUXOFTSQBMDG-UHFFFAOYSA-N 0 1 301.478 5.222 10 0 DKAEMN Cc1cc(C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]n1 ZINC000003784137 181046199 /nfs/dbraw/zinc/04/61/99/181046199.db2.gz WSURYVQLWPAKRH-CMDGGOBGSA-N 0 1 312.457 5.189 10 0 DKAEMN C(=C(c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)[nH]n1 ZINC000005647156 181268060 /nfs/dbraw/zinc/26/80/60/181268060.db2.gz RVKYDEQPDQCXLS-UHFFFAOYSA-N 0 1 322.411 5.666 10 0 DKAEMN Oc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000005687434 181272772 /nfs/dbraw/zinc/27/27/72/181272772.db2.gz ZDLIGEJMZLROSZ-UHFFFAOYSA-N 0 1 312.372 5.116 10 0 DKAEMN Clc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1 ZINC000005819374 181286747 /nfs/dbraw/zinc/28/67/47/181286747.db2.gz AZBZLFPWRBFIOG-UHFFFAOYSA-N 0 1 324.836 5.662 10 0 DKAEMN Cc1ccccc1-c1nc(-c2ccc(-c3ccccc3)cc2)n[nH]1 ZINC000006071961 181310556 /nfs/dbraw/zinc/31/05/56/181310556.db2.gz NEAMVTMFSSBVQY-UHFFFAOYSA-N 0 1 311.388 5.114 10 0 DKAEMN Cc1ccccc1-c1n[nH]c(-c2ccc(-c3ccccc3)cc2)n1 ZINC000006071961 181310554 /nfs/dbraw/zinc/31/05/54/181310554.db2.gz NEAMVTMFSSBVQY-UHFFFAOYSA-N 0 1 311.388 5.114 10 0 DKAEMN C[C@@H](N[C@@H]1CCOc2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000019232345 333260771 /nfs/dbraw/zinc/26/07/71/333260771.db2.gz FTMOZOHWKRGADZ-BDJLRTHQSA-N 0 1 322.235 5.168 10 0 DKAEMN C[C@H](N[C@@H]1CCOc2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000019232346 333260680 /nfs/dbraw/zinc/26/06/80/333260680.db2.gz FTMOZOHWKRGADZ-MEDUHNTESA-N 0 1 322.235 5.168 10 0 DKAEMN C[C@@H](N[C@H]1CCOc2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000019232347 333206976 /nfs/dbraw/zinc/20/69/76/333206976.db2.gz FTMOZOHWKRGADZ-BZNIZROVSA-N 0 1 322.235 5.168 10 0 DKAEMN C[C@H](N[C@H]1CCOc2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000019232348 333206923 /nfs/dbraw/zinc/20/69/23/333206923.db2.gz FTMOZOHWKRGADZ-ZBEGNZNMSA-N 0 1 322.235 5.168 10 0 DKAEMN COc1ccc([C@@H](C)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000019232998 182110061 /nfs/dbraw/zinc/11/00/61/182110061.db2.gz YCOCSYTYPGEGQM-NEPJUHHUSA-N 0 1 324.251 5.414 10 0 DKAEMN COc1ccc([C@H](C)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000019232999 182110052 /nfs/dbraw/zinc/11/00/52/182110052.db2.gz YCOCSYTYPGEGQM-RYUDHWBXSA-N 0 1 324.251 5.414 10 0 DKAEMN COc1ccc([C@@H](C)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000019233000 182110439 /nfs/dbraw/zinc/11/04/39/182110439.db2.gz YCOCSYTYPGEGQM-VXGBXAGGSA-N 0 1 324.251 5.414 10 0 DKAEMN COc1ccc([C@H](C)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000019233001 182109998 /nfs/dbraw/zinc/10/99/98/182109998.db2.gz YCOCSYTYPGEGQM-NWDGAFQWSA-N 0 1 324.251 5.414 10 0 DKAEMN C[C@@H](NCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl ZINC000019983337 182173756 /nfs/dbraw/zinc/17/37/56/182173756.db2.gz HBVMWFFQDDSDIT-SNVBAGLBSA-N 0 1 314.643 5.498 10 0 DKAEMN C[C@H](NCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl ZINC000019983341 182173629 /nfs/dbraw/zinc/17/36/29/182173629.db2.gz HBVMWFFQDDSDIT-JTQLQIEISA-N 0 1 314.643 5.498 10 0 DKAEMN Cc1cc(C)c(CN[C@H](C)c2ccc(Cl)cc2Cl)c(C)c1 ZINC000019989561 182174396 /nfs/dbraw/zinc/17/43/96/182174396.db2.gz LZAFOZJKGPZQRH-CQSZACIVSA-N 0 1 322.279 5.769 10 0 DKAEMN Cc1cc(C)c(CN[C@@H](C)c2ccc(Cl)cc2Cl)c(C)c1 ZINC000019989565 182174287 /nfs/dbraw/zinc/17/42/87/182174287.db2.gz LZAFOZJKGPZQRH-AWEZNQCLSA-N 0 1 322.279 5.769 10 0 DKAEMN C[C@@H](NCc1ccc(C(F)(F)F)cc1)c1ccccc1Cl ZINC000019992004 182174898 /nfs/dbraw/zinc/17/48/98/182174898.db2.gz LHZDYCPZXUFGMF-LLVKDONJSA-N 0 1 313.750 5.210 10 0 DKAEMN C[C@H](NCc1ccc(C(F)(F)F)cc1)c1ccccc1Cl ZINC000019992007 182174919 /nfs/dbraw/zinc/17/49/19/182174919.db2.gz LHZDYCPZXUFGMF-NSHDSACASA-N 0 1 313.750 5.210 10 0 DKAEMN C[C@@H](NCc1cccc(Cl)c1Cl)c1cccc(Cl)c1 ZINC000019992734 333272584 /nfs/dbraw/zinc/27/25/84/333272584.db2.gz MAOQAFGUYKFMIW-SNVBAGLBSA-N 0 1 314.643 5.498 10 0 DKAEMN C[C@H](NCc1cccc(Cl)c1Cl)c1cccc(Cl)c1 ZINC000019992737 333272726 /nfs/dbraw/zinc/27/27/26/333272726.db2.gz MAOQAFGUYKFMIW-JTQLQIEISA-N 0 1 314.643 5.498 10 0 DKAEMN C[C@@H](NCc1cccc(C(F)(F)F)c1)c1ccccc1Cl ZINC000019998090 182175934 /nfs/dbraw/zinc/17/59/34/182175934.db2.gz OMLSNOYYMHKJRF-LLVKDONJSA-N 0 1 313.750 5.210 10 0 DKAEMN C[C@H](NCc1cccc(C(F)(F)F)c1)c1ccccc1Cl ZINC000019998093 182175990 /nfs/dbraw/zinc/17/59/90/182175990.db2.gz OMLSNOYYMHKJRF-NSHDSACASA-N 0 1 313.750 5.210 10 0 DKAEMN C[C@@H](NCc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 ZINC000020002593 333304232 /nfs/dbraw/zinc/30/42/32/333304232.db2.gz HIBWBEISOHZPGU-SNVBAGLBSA-N 0 1 314.643 5.498 10 0 DKAEMN C[C@H](NCc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 ZINC000020002596 333304285 /nfs/dbraw/zinc/30/42/85/333304285.db2.gz HIBWBEISOHZPGU-JTQLQIEISA-N 0 1 314.643 5.498 10 0 DKAEMN CC[C@@H](N[C@@H](C)c1ccc(Cl)cc1Cl)c1ccc(O)cc1 ZINC000020012782 182178127 /nfs/dbraw/zinc/17/81/27/182178127.db2.gz ZAHFHTXHVWWOMC-APPDUMDISA-N 0 1 324.251 5.501 10 0 DKAEMN CC[C@H](N[C@@H](C)c1ccc(Cl)cc1Cl)c1ccc(O)cc1 ZINC000020012785 182177961 /nfs/dbraw/zinc/17/79/61/182177961.db2.gz ZAHFHTXHVWWOMC-GTNSWQLSSA-N 0 1 324.251 5.501 10 0 DKAEMN CC[C@@H](N[C@H](C)c1ccc(Cl)cc1Cl)c1ccc(O)cc1 ZINC000020012787 182177865 /nfs/dbraw/zinc/17/78/65/182177865.db2.gz ZAHFHTXHVWWOMC-PIGZYNQJSA-N 0 1 324.251 5.501 10 0 DKAEMN CC[C@H](N[C@H](C)c1ccc(Cl)cc1Cl)c1ccc(O)cc1 ZINC000020012790 182177901 /nfs/dbraw/zinc/17/79/01/182177901.db2.gz ZAHFHTXHVWWOMC-DIFFPNOSSA-N 0 1 324.251 5.501 10 0 DKAEMN Clc1cccc(Cl)c1CN[C@@H]1CCCc2ccccc21 ZINC000020013548 182177710 /nfs/dbraw/zinc/17/77/10/182177710.db2.gz PEPKVSGHAOSDKD-QGZVFWFLSA-N 0 1 306.236 5.161 10 0 DKAEMN Clc1cccc(Cl)c1CN[C@H]1CCCc2ccccc21 ZINC000020013551 182177991 /nfs/dbraw/zinc/17/79/91/182177991.db2.gz PEPKVSGHAOSDKD-KRWDZBQOSA-N 0 1 306.236 5.161 10 0 DKAEMN CC[C@@H](N[C@@H](C)c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000020016554 182178526 /nfs/dbraw/zinc/17/85/26/182178526.db2.gz MLYQWSYAVBICSK-YVEFUNNKSA-N 0 1 308.252 5.795 10 0 DKAEMN CC[C@H](N[C@@H](C)c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000020016556 182178572 /nfs/dbraw/zinc/17/85/72/182178572.db2.gz MLYQWSYAVBICSK-SJCJKPOMSA-N 0 1 308.252 5.795 10 0 DKAEMN CC[C@@H](N[C@H](C)c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000020016559 182178397 /nfs/dbraw/zinc/17/83/97/182178397.db2.gz MLYQWSYAVBICSK-SJKOYZFVSA-N 0 1 308.252 5.795 10 0 DKAEMN CC[C@H](N[C@H](C)c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000020016561 182178465 /nfs/dbraw/zinc/17/84/65/182178465.db2.gz MLYQWSYAVBICSK-PXAZEXFGSA-N 0 1 308.252 5.795 10 0 DKAEMN Cc1ccccc1[C@@H](C)N[C@@H](C)c1ccc(Cl)cc1Cl ZINC000020023011 182179794 /nfs/dbraw/zinc/17/97/94/182179794.db2.gz QDFASMDGJFQSDT-OLZOCXBDSA-N 0 1 308.252 5.714 10 0 DKAEMN Cc1ccccc1[C@H](C)N[C@@H](C)c1ccc(Cl)cc1Cl ZINC000020023014 182179622 /nfs/dbraw/zinc/17/96/22/182179622.db2.gz QDFASMDGJFQSDT-STQMWFEESA-N 0 1 308.252 5.714 10 0 DKAEMN Cc1ccccc1[C@@H](C)N[C@H](C)c1ccc(Cl)cc1Cl ZINC000020023017 182179897 /nfs/dbraw/zinc/17/98/97/182179897.db2.gz QDFASMDGJFQSDT-CHWSQXEVSA-N 0 1 308.252 5.714 10 0 DKAEMN Cc1ccccc1[C@H](C)N[C@H](C)c1ccc(Cl)cc1Cl ZINC000020023019 182179933 /nfs/dbraw/zinc/17/99/33/182179933.db2.gz QDFASMDGJFQSDT-QWHCGFSZSA-N 0 1 308.252 5.714 10 0 DKAEMN Cc1ccccc1[C@@H](C)N[C@@H](C)c1ccccc1Br ZINC000020126196 182189948 /nfs/dbraw/zinc/18/99/48/182189948.db2.gz ZFOHTMVDUNOASD-KGLIPLIRSA-N 0 1 318.258 5.169 10 0 DKAEMN Cc1ccccc1[C@H](C)N[C@@H](C)c1ccccc1Br ZINC000020126197 182189684 /nfs/dbraw/zinc/18/96/84/182189684.db2.gz ZFOHTMVDUNOASD-KBPBESRZSA-N 0 1 318.258 5.169 10 0 DKAEMN Cc1ccccc1[C@@H](C)N[C@H](C)c1ccccc1Br ZINC000020126198 182190017 /nfs/dbraw/zinc/19/00/17/182190017.db2.gz ZFOHTMVDUNOASD-ZIAGYGMSSA-N 0 1 318.258 5.169 10 0 DKAEMN Cc1ccccc1[C@H](C)N[C@H](C)c1ccccc1Br ZINC000020126199 182189763 /nfs/dbraw/zinc/18/97/63/182189763.db2.gz ZFOHTMVDUNOASD-UONOGXRCSA-N 0 1 318.258 5.169 10 0 DKAEMN C[C@@H](N[C@@H](C)c1ccccc1Br)c1cccc(F)c1 ZINC000020147872 182192502 /nfs/dbraw/zinc/19/25/02/182192502.db2.gz XHFMDRGPCUKXFI-NEPJUHHUSA-N 0 1 322.221 5.000 10 0 DKAEMN C[C@H](N[C@@H](C)c1ccccc1Br)c1cccc(F)c1 ZINC000020147873 182192035 /nfs/dbraw/zinc/19/20/35/182192035.db2.gz XHFMDRGPCUKXFI-RYUDHWBXSA-N 0 1 322.221 5.000 10 0 DKAEMN C[C@@H](N[C@H](C)c1ccccc1Br)c1cccc(F)c1 ZINC000020147874 182192659 /nfs/dbraw/zinc/19/26/59/182192659.db2.gz XHFMDRGPCUKXFI-VXGBXAGGSA-N 0 1 322.221 5.000 10 0 DKAEMN C[C@@H](N[C@@H](C)c1cccc(F)c1)c1ccccc1Br ZINC000020147875 182192385 /nfs/dbraw/zinc/19/23/85/182192385.db2.gz XHFMDRGPCUKXFI-NWDGAFQWSA-N 0 1 322.221 5.000 10 0 DKAEMN Cc1cc(CN[C@H](C)c2ccc(Cl)cc2Cl)cc(C)c1O ZINC000020305474 182205237 /nfs/dbraw/zinc/20/52/37/182205237.db2.gz ZXVOCZKEIYTWOQ-GFCCVEGCSA-N 0 1 324.251 5.167 10 0 DKAEMN Cc1cc(CN[C@@H](C)c2ccc(Cl)cc2Cl)cc(C)c1O ZINC000020305475 182205299 /nfs/dbraw/zinc/20/52/99/182205299.db2.gz ZXVOCZKEIYTWOQ-LBPRGKRZSA-N 0 1 324.251 5.167 10 0 DKAEMN COc1ccc(C)cc1[C@@H](C)N[C@@H](C)c1ccc(Cl)cc1 ZINC000020549628 333322140 /nfs/dbraw/zinc/32/21/40/333322140.db2.gz LXJGOFQNRYKGJC-UONOGXRCSA-N 0 1 303.833 5.069 10 0 DKAEMN COc1ccc(C)cc1[C@H](C)N[C@@H](C)c1ccc(Cl)cc1 ZINC000020549630 333322081 /nfs/dbraw/zinc/32/20/81/333322081.db2.gz LXJGOFQNRYKGJC-KBPBESRZSA-N 0 1 303.833 5.069 10 0 DKAEMN COc1ccc(C)cc1[C@@H](C)N[C@H](C)c1ccc(Cl)cc1 ZINC000020549632 333322127 /nfs/dbraw/zinc/32/21/27/333322127.db2.gz LXJGOFQNRYKGJC-ZIAGYGMSSA-N 0 1 303.833 5.069 10 0 DKAEMN COc1ccc(C)cc1[C@H](C)N[C@H](C)c1ccc(Cl)cc1 ZINC000020549634 333322194 /nfs/dbraw/zinc/32/21/94/333322194.db2.gz LXJGOFQNRYKGJC-KGLIPLIRSA-N 0 1 303.833 5.069 10 0 DKAEMN CCOc1ccccc1[C@@H](C)N[C@@H](C)c1ccc(Cl)cc1 ZINC000020556832 333323094 /nfs/dbraw/zinc/32/30/94/333323094.db2.gz LTFMXSOIKLOSHN-UONOGXRCSA-N 0 1 303.833 5.151 10 0 DKAEMN CCOc1ccccc1[C@H](C)N[C@@H](C)c1ccc(Cl)cc1 ZINC000020556834 333323055 /nfs/dbraw/zinc/32/30/55/333323055.db2.gz LTFMXSOIKLOSHN-KBPBESRZSA-N 0 1 303.833 5.151 10 0 DKAEMN CCOc1ccccc1[C@@H](C)N[C@H](C)c1ccc(Cl)cc1 ZINC000020556836 333323148 /nfs/dbraw/zinc/32/31/48/333323148.db2.gz LTFMXSOIKLOSHN-ZIAGYGMSSA-N 0 1 303.833 5.151 10 0 DKAEMN CCOc1ccccc1[C@H](C)N[C@H](C)c1ccc(Cl)cc1 ZINC000020556838 333323181 /nfs/dbraw/zinc/32/31/81/333323181.db2.gz LTFMXSOIKLOSHN-KGLIPLIRSA-N 0 1 303.833 5.151 10 0 DKAEMN Cc1ccc(-c2ccc(CNCc3cccs3)o2)cc1Cl ZINC000020876583 182251563 /nfs/dbraw/zinc/25/15/63/182251563.db2.gz FWTORURVJJUUQZ-UHFFFAOYSA-N 0 1 317.841 5.260 10 0 DKAEMN CCCOc1ccc(CNCc2ccccc2Cl)cc1Cl ZINC000020925453 182254476 /nfs/dbraw/zinc/25/44/76/182254476.db2.gz DQPBYNSMTCBKAL-UHFFFAOYSA-N 0 1 324.251 5.072 10 0 DKAEMN CCCOc1c(Cl)cc(Cl)cc1CNCc1ccccc1 ZINC000020929987 182254637 /nfs/dbraw/zinc/25/46/37/182254637.db2.gz AMZYLLXUVZVAGL-UHFFFAOYSA-N 0 1 324.251 5.072 10 0 DKAEMN C[C@H](N[C@@H](C)c1ccc(Cl)cc1Cl)c1cccc(F)c1 ZINC000021023578 333412628 /nfs/dbraw/zinc/41/26/28/333412628.db2.gz FJJFNENDTRORIM-QWRGUYRKSA-N 0 1 312.215 5.544 10 0 DKAEMN C[C@@H](N[C@H](C)c1ccc(Cl)cc1Cl)c1cccc(F)c1 ZINC000021023585 333412547 /nfs/dbraw/zinc/41/25/47/333412547.db2.gz FJJFNENDTRORIM-GHMZBOCLSA-N 0 1 312.215 5.544 10 0 DKAEMN C[C@@H](N[C@@H](C)c1cccc(F)c1)c1ccc(Cl)cc1Cl ZINC000021023592 333412573 /nfs/dbraw/zinc/41/25/73/333412573.db2.gz FJJFNENDTRORIM-WDEREUQCSA-N 0 1 312.215 5.544 10 0 DKAEMN Cc1ccc(CN[C@H](C)c2ccc(Cl)cc2Cl)s1 ZINC000021030615 182262496 /nfs/dbraw/zinc/26/24/96/182262496.db2.gz PBVCOHIDWIQCGS-SNVBAGLBSA-N 0 1 300.254 5.214 10 0 DKAEMN Cc1ccc(CN[C@@H](C)c2ccc(Cl)cc2Cl)s1 ZINC000021030621 182262523 /nfs/dbraw/zinc/26/25/23/182262523.db2.gz PBVCOHIDWIQCGS-JTQLQIEISA-N 0 1 300.254 5.214 10 0 DKAEMN C[C@@H](NCc1cc2ccccc2o1)c1ccc(Cl)c(Cl)c1 ZINC000021044497 333413269 /nfs/dbraw/zinc/41/32/69/333413269.db2.gz LDHUAPPSZXMIRK-LLVKDONJSA-N 0 1 320.219 5.590 10 0 DKAEMN C[C@H](NCc1cc2ccccc2o1)c1ccc(Cl)c(Cl)c1 ZINC000021044503 333413347 /nfs/dbraw/zinc/41/33/47/333413347.db2.gz LDHUAPPSZXMIRK-NSHDSACASA-N 0 1 320.219 5.590 10 0 DKAEMN COc1ccccc1[C@@H](C)N[C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000021504217 333424110 /nfs/dbraw/zinc/42/41/10/333424110.db2.gz LQQAOQPVQDSLSG-VXGBXAGGSA-N 0 1 324.251 5.414 10 0 DKAEMN COc1ccccc1[C@H](C)N[C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000021504219 333424141 /nfs/dbraw/zinc/42/41/41/333424141.db2.gz LQQAOQPVQDSLSG-NEPJUHHUSA-N 0 1 324.251 5.414 10 0 DKAEMN CCOc1ccccc1[C@@H](C)N[C@@H](C)c1cccc(Cl)c1 ZINC000021507243 333424081 /nfs/dbraw/zinc/42/40/81/333424081.db2.gz GLDPRWHVFNSNFF-UONOGXRCSA-N 0 1 303.833 5.151 10 0 DKAEMN CCOc1ccccc1[C@H](C)N[C@@H](C)c1cccc(Cl)c1 ZINC000021507245 333424191 /nfs/dbraw/zinc/42/41/91/333424191.db2.gz GLDPRWHVFNSNFF-KBPBESRZSA-N 0 1 303.833 5.151 10 0 DKAEMN CCOc1ccc(CN[C@@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000021509250 182276595 /nfs/dbraw/zinc/27/65/95/182276595.db2.gz UNPXJUVEJJZNQX-LBPRGKRZSA-N 0 1 324.251 5.243 10 0 DKAEMN C[C@@H](NCc1ccc(Cl)s1)c1ccc(Cl)cc1Cl ZINC000021517094 333423615 /nfs/dbraw/zinc/42/36/15/333423615.db2.gz WZODGVANNPHBFU-MRVPVSSYSA-N 0 1 320.672 5.559 10 0 DKAEMN C[C@@H](NCc1cccc(Cl)c1Cl)c1ccc(Cl)cc1 ZINC000021518344 333423629 /nfs/dbraw/zinc/42/36/29/333423629.db2.gz DEYPRYXGWKCUFY-SNVBAGLBSA-N 0 1 314.643 5.498 10 0 DKAEMN C[C@H](NCc1cccc(Cl)c1Cl)c1ccc(Cl)cc1 ZINC000021518345 333423622 /nfs/dbraw/zinc/42/36/22/333423622.db2.gz DEYPRYXGWKCUFY-JTQLQIEISA-N 0 1 314.643 5.498 10 0 DKAEMN C[C@@H](NCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl ZINC000021809386 182292318 /nfs/dbraw/zinc/29/23/18/182292318.db2.gz WUWMJVZBATZTLZ-SNVBAGLBSA-N 0 1 314.643 5.498 10 0 DKAEMN C[C@H](NCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl ZINC000021809389 182291859 /nfs/dbraw/zinc/29/18/59/182291859.db2.gz WUWMJVZBATZTLZ-JTQLQIEISA-N 0 1 314.643 5.498 10 0 DKAEMN C[C@@H](N[C@H](C)c1ccccc1Cl)c1ccc(F)c(Cl)c1 ZINC000021817012 333453516 /nfs/dbraw/zinc/45/35/16/333453516.db2.gz QSCDKNRZKHNIFC-GHMZBOCLSA-N 0 1 312.215 5.544 10 0 DKAEMN Clc1ccc(C(c2ccc(Cl)cc2)N2CCCC2)cc1 ZINC000027430262 182471874 /nfs/dbraw/zinc/47/18/74/182471874.db2.gz DVBFVXQEHUWHSV-UHFFFAOYSA-N 0 1 306.236 5.179 10 0 DKAEMN COc1ccc(C)cc1CN[C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000035162035 331480537 /nfs/dbraw/zinc/48/05/37/331480537.db2.gz GQXKNQYEXNWTPL-LBPRGKRZSA-N 0 1 324.251 5.161 10 0 DKAEMN C[C@@H](NCc1cccc(Cl)c1Cl)c1ccc(Cl)s1 ZINC000035253664 337742037 /nfs/dbraw/zinc/74/20/37/337742037.db2.gz UUFUOMLYKLUGKR-MRVPVSSYSA-N 0 1 320.672 5.559 10 0 DKAEMN C[C@@H](N[C@@H](C)c1cc(F)ccc1F)c1ccc(Cl)s1 ZINC000036921905 337794354 /nfs/dbraw/zinc/79/43/54/337794354.db2.gz LEVJPTYOUGBRAO-DTWKUNHWSA-N 0 1 301.789 5.092 10 0 DKAEMN C[C@@H](N[C@H](C)c1cc(F)ccc1F)c1ccc(Cl)s1 ZINC000036921907 337794238 /nfs/dbraw/zinc/79/42/38/337794238.db2.gz LEVJPTYOUGBRAO-RKDXNWHRSA-N 0 1 301.789 5.092 10 0 DKAEMN CC[C@@H](N[C@@H](C)c1ccccc1Br)c1cccs1 ZINC000036945354 337800403 /nfs/dbraw/zinc/80/04/03/337800403.db2.gz 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/nfs/dbraw/zinc/77/55/27/335775527.db2.gz OJPVEQHFHLIODB-NEPJUHHUSA-N 0 1 309.862 5.212 10 0 DKAEMN CCOc1ccccc1[C@H](C)N[C@@H](C)c1ccc(Cl)s1 ZINC000036992147 335775879 /nfs/dbraw/zinc/77/58/79/335775879.db2.gz OJPVEQHFHLIODB-RYUDHWBXSA-N 0 1 309.862 5.212 10 0 DKAEMN CCOc1ccccc1[C@@H](C)N[C@H](C)c1ccc(Cl)s1 ZINC000036992148 335775834 /nfs/dbraw/zinc/77/58/34/335775834.db2.gz OJPVEQHFHLIODB-VXGBXAGGSA-N 0 1 309.862 5.212 10 0 DKAEMN CCOc1ccccc1[C@H](C)N[C@H](C)c1ccc(Cl)s1 ZINC000036992149 335775768 /nfs/dbraw/zinc/77/57/68/335775768.db2.gz OJPVEQHFHLIODB-NWDGAFQWSA-N 0 1 309.862 5.212 10 0 DKAEMN C[C@@H](N[C@@H](C)c1ccc(Cl)s1)c1ccc(Cl)s1 ZINC000036992199 340729381 /nfs/dbraw/zinc/72/93/81/340729381.db2.gz FCWVXRXKVYGKGQ-OCAPTIKFSA-N 0 1 306.283 5.528 10 0 DKAEMN Cc1cccc([C@@H](C)N[C@H](C)c2ccccc2Br)c1 ZINC000037276755 340783692 /nfs/dbraw/zinc/78/36/92/340783692.db2.gz GJCRCOZZFPXROI-ZIAGYGMSSA-N 0 1 318.258 5.169 10 0 DKAEMN CC[C@H](N[C@@H](C)c1ccc(C)o1)c1cccc(Br)c1 ZINC000037280653 340783897 /nfs/dbraw/zinc/78/38/97/340783897.db2.gz KHAYQZLUBZNCIW-WFASDCNBSA-N 0 1 322.246 5.152 10 0 DKAEMN CC[C@H](N[C@H](C)c1ccc(C)o1)c1cccc(Br)c1 ZINC000037280657 340783884 /nfs/dbraw/zinc/78/38/84/340783884.db2.gz KHAYQZLUBZNCIW-DOMZBBRYSA-N 0 1 322.246 5.152 10 0 DKAEMN CC[C@@H](N[C@H](C)c1ccc(C)o1)c1cccc(Br)c1 ZINC000037280659 340783880 /nfs/dbraw/zinc/78/38/80/340783880.db2.gz KHAYQZLUBZNCIW-IUODEOHRSA-N 0 1 322.246 5.152 10 0 DKAEMN Cc1ccc([C@@H](C)N[C@H](C)c2sc(C(C)(C)C)nc2C)o1 ZINC000037280868 340783982 /nfs/dbraw/zinc/78/39/82/340783982.db2.gz FLTNBIJOUKQWAY-VXGBXAGGSA-N 0 1 306.475 5.062 10 0 DKAEMN Cc1ccc([C@H](C)N[C@H](C)c2sc(C(C)(C)C)nc2C)o1 ZINC000037280870 340784000 /nfs/dbraw/zinc/78/40/00/340784000.db2.gz FLTNBIJOUKQWAY-NWDGAFQWSA-N 0 1 306.475 5.062 10 0 DKAEMN Clc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c2c1 ZINC000040379869 183058090 /nfs/dbraw/zinc/05/80/90/183058090.db2.gz DYYHUQLVHAVKMC-UHFFFAOYSA-N 0 1 312.587 5.267 10 0 DKAEMN Cc1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2n1 ZINC000040400775 183061458 /nfs/dbraw/zinc/06/14/58/183061458.db2.gz RYARUEBGNXKXII-UHFFFAOYSA-N 0 1 303.192 5.594 10 0 DKAEMN Cc1cc(Nc2ccccc2C(F)(F)F)c2ccccc2n1 ZINC000040400782 183061345 /nfs/dbraw/zinc/06/13/45/183061345.db2.gz OFDVFIMRPVWDLC-UHFFFAOYSA-N 0 1 302.299 5.306 10 0 DKAEMN CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(F)cc2)[nH]1 ZINC000040640580 183113564 /nfs/dbraw/zinc/11/35/64/183113564.db2.gz QLYHZVVZTMICAD-UHFFFAOYSA-N 0 1 318.804 5.258 10 0 DKAEMN CSc1nc(-c2cccc(Cl)c2)c(-c2ccccc2)[nH]1 ZINC000040641006 183113447 /nfs/dbraw/zinc/11/34/47/183113447.db2.gz UHTDMCPHPPQQTH-UHFFFAOYSA-N 0 1 300.814 5.119 10 0 DKAEMN Cc1ccc2nc(-c3cccc(Oc4ccccc4)c3)[nH]c2c1 ZINC000041005826 183155961 /nfs/dbraw/zinc/15/59/61/183155961.db2.gz BBHFRZGWKQYCHP-UHFFFAOYSA-N 0 1 300.361 5.331 10 0 DKAEMN Cc1ccc2nc(-c3cccc(OCc4ccccc4)c3)[nH]c2c1 ZINC000041005828 183155878 /nfs/dbraw/zinc/15/58/78/183155878.db2.gz WNQQJJPQIRESFM-UHFFFAOYSA-N 0 1 314.388 5.117 10 0 DKAEMN Cc1ccc2nc(-c3ccccc3OCc3ccccc3)[nH]c2c1 ZINC000041005857 183155684 /nfs/dbraw/zinc/15/56/84/183155684.db2.gz MSJIDCSDZYMASJ-UHFFFAOYSA-N 0 1 314.388 5.117 10 0 DKAEMN Cc1ccc2nc(-c3ccc(OCc4ccccc4)cc3)[nH]c2c1 ZINC000041005871 183155818 /nfs/dbraw/zinc/15/58/18/183155818.db2.gz DMKQILAKYINOFA-UHFFFAOYSA-N 0 1 314.388 5.117 10 0 DKAEMN CCOc1ccc2ccccc2c1-c1nc2ccc(C)cc2[nH]1 ZINC000041005907 183155924 /nfs/dbraw/zinc/15/59/24/183155924.db2.gz LRNPOXRLGXYECP-UHFFFAOYSA-N 0 1 302.377 5.090 10 0 DKAEMN CCCCCCOc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 ZINC000041006058 183155741 /nfs/dbraw/zinc/15/57/41/183155741.db2.gz CTEZLUBMIWKNJX-UHFFFAOYSA-N 0 1 308.425 5.497 10 0 DKAEMN Cc1ccc2nccc(Nc3ccc(Br)cc3)c2c1 ZINC000041054742 183159136 /nfs/dbraw/zinc/15/91/36/183159136.db2.gz YCHUZZSJAPTVGN-UHFFFAOYSA-N 0 1 313.198 5.049 10 0 DKAEMN Cc1ccc2nccc(Nc3cccc(Br)c3)c2c1 ZINC000041054746 183159069 /nfs/dbraw/zinc/15/90/69/183159069.db2.gz RAAVSLJBKISSLF-UHFFFAOYSA-N 0 1 313.198 5.049 10 0 DKAEMN Cc1ccc2nccc(Nc3ccccc3C(F)(F)F)c2c1 ZINC000041054789 183159538 /nfs/dbraw/zinc/15/95/38/183159538.db2.gz QHYZCYSHPTUJKW-UHFFFAOYSA-N 0 1 302.299 5.306 10 0 DKAEMN Cc1ccc2nccc(Nc3cccc(C(F)(F)F)c3)c2c1 ZINC000041054793 183159385 /nfs/dbraw/zinc/15/93/85/183159385.db2.gz XMMJFGJTSDPEEP-UHFFFAOYSA-N 0 1 302.299 5.306 10 0 DKAEMN Cc1ccc2nccc(Nc3ccc(C(F)(F)F)cc3)c2c1 ZINC000041054803 183159461 /nfs/dbraw/zinc/15/94/61/183159461.db2.gz NPPMMYVUGDWVLT-UHFFFAOYSA-N 0 1 302.299 5.306 10 0 DKAEMN Cc1ccc2nccc(Nc3ccccc3Br)c2c1 ZINC000041054806 183158859 /nfs/dbraw/zinc/15/88/59/183158859.db2.gz MDYRXAGANAWTKE-UHFFFAOYSA-N 0 1 313.198 5.049 10 0 DKAEMN Cc1cc(C)c2nccc(Nc3ccccc3C(F)(F)F)c2c1 ZINC000041054979 183159475 /nfs/dbraw/zinc/15/94/75/183159475.db2.gz RPTPNYXOOQCASZ-UHFFFAOYSA-N 0 1 316.326 5.614 10 0 DKAEMN Cc1cc(C)c2nccc(Nc3cccc(C(F)(F)F)c3)c2c1 ZINC000041054983 183159532 /nfs/dbraw/zinc/15/95/32/183159532.db2.gz VLRQGVSQUGWUJK-UHFFFAOYSA-N 0 1 316.326 5.614 10 0 DKAEMN Cc1cc(C)c2nccc(Nc3ccc(C(F)(F)F)cc3)c2c1 ZINC000041054995 183159497 /nfs/dbraw/zinc/15/94/97/183159497.db2.gz JAGMGJQTXYBTFG-UHFFFAOYSA-N 0 1 316.326 5.614 10 0 DKAEMN Cc1ccc2c(Nc3ccccc3C(F)(F)F)ccnc2c1C ZINC000041055362 183160018 /nfs/dbraw/zinc/16/00/18/183160018.db2.gz IZXBMMKBIJPVCU-UHFFFAOYSA-N 0 1 316.326 5.614 10 0 DKAEMN Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)ccnc2c1C ZINC000041055366 183160202 /nfs/dbraw/zinc/16/02/02/183160202.db2.gz ONUQPXXYKDHMOO-UHFFFAOYSA-N 0 1 316.326 5.614 10 0 DKAEMN Cc1ccc2c(Nc3ccc(C(F)(F)F)cc3)ccnc2c1C ZINC000041055378 183160420 /nfs/dbraw/zinc/16/04/20/183160420.db2.gz HGYHOJKMMVREDU-UHFFFAOYSA-N 0 1 316.326 5.614 10 0 DKAEMN C[C@H](NCc1ccc(F)cc1Cl)c1ccc(Cl)s1 ZINC000042269388 336238376 /nfs/dbraw/zinc/23/83/76/336238376.db2.gz QKZAIZOWYCXMHU-QMMMGPOBSA-N 0 1 304.217 5.045 10 0 DKAEMN C[C@@H](NCc1ccc(F)cc1Cl)c1ccc(Cl)s1 ZINC000042269390 336238340 /nfs/dbraw/zinc/23/83/40/336238340.db2.gz QKZAIZOWYCXMHU-MRVPVSSYSA-N 0 1 304.217 5.045 10 0 DKAEMN CCN[C@H](c1sccc1C)c1c(Cl)cccc1Cl ZINC000042729680 183302560 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TWJWGFOSZXHYIY-MNOVXSKESA-N 0 1 315.360 5.059 10 0 DKAEMN CCC[C@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccccc1 ZINC000178606386 340450882 /nfs/dbraw/zinc/45/08/82/340450882.db2.gz BEUSDHSKNDGNEB-VXKWHMMOSA-N 0 1 316.448 5.302 10 0 DKAEMN CCC[C@@H](N[C@H](c1ccccc1)c1cccnc1)c1ccccc1 ZINC000178606414 340451004 /nfs/dbraw/zinc/45/10/04/340451004.db2.gz BEUSDHSKNDGNEB-FGZHOGPDSA-N 0 1 316.448 5.302 10 0 DKAEMN Cc1cc([C@@H](C)N[C@@H](c2ccccc2)c2cccnc2)c(C)s1 ZINC000178607213 337165381 /nfs/dbraw/zinc/16/53/81/337165381.db2.gz AAXFTQGUJNNMFM-QRWLVFNGSA-N 0 1 322.477 5.200 10 0 DKAEMN Cc1cc([C@H](C)N[C@@H](c2ccccc2)c2cccnc2)c(C)s1 ZINC000178607222 337165373 /nfs/dbraw/zinc/16/53/73/337165373.db2.gz AAXFTQGUJNNMFM-YWZLYKJASA-N 0 1 322.477 5.200 10 0 DKAEMN Cc1cc([C@@H](C)N[C@H](c2ccccc2)c2cccnc2)c(C)s1 ZINC000178607235 337165371 /nfs/dbraw/zinc/16/53/71/337165371.db2.gz AAXFTQGUJNNMFM-FOIQADDNSA-N 0 1 322.477 5.200 10 0 DKAEMN Cc1cc([C@H](C)N[C@H](c2ccccc2)c2cccnc2)c(C)s1 ZINC000178607247 337165529 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C[C@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccc(Cl)cc1 ZINC000178612675 340450959 /nfs/dbraw/zinc/45/09/59/340450959.db2.gz APSZESYZBOWRBQ-YWZLYKJASA-N 0 1 322.839 5.175 10 0 DKAEMN C[C@@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccc(Cl)cc1 ZINC000178612687 340451001 /nfs/dbraw/zinc/45/10/01/340451001.db2.gz APSZESYZBOWRBQ-QRWLVFNGSA-N 0 1 322.839 5.175 10 0 DKAEMN C[C@H](N[C@H](c1ccccc1)c1cccnc1)c1ccc(Cl)cc1 ZINC000178612695 340450892 /nfs/dbraw/zinc/45/08/92/340450892.db2.gz APSZESYZBOWRBQ-MGPUTAFESA-N 0 1 322.839 5.175 10 0 DKAEMN CC[C@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1 ZINC000178612934 337165513 /nfs/dbraw/zinc/16/55/13/337165513.db2.gz GNBHKFRJWVMGOK-SFTDATJTSA-N 0 1 320.411 5.051 10 0 DKAEMN CC[C@@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1 ZINC000178612945 337165448 /nfs/dbraw/zinc/16/54/48/337165448.db2.gz GNBHKFRJWVMGOK-RTWAWAEBSA-N 0 1 320.411 5.051 10 0 DKAEMN CC[C@H](N[C@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1 ZINC000178612957 337165383 /nfs/dbraw/zinc/16/53/83/337165383.db2.gz GNBHKFRJWVMGOK-LEWJYISDSA-N 0 1 320.411 5.051 10 0 DKAEMN CC[C@@H](N[C@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1 ZINC000178612967 337165508 /nfs/dbraw/zinc/16/55/08/337165508.db2.gz GNBHKFRJWVMGOK-NHCUHLMSSA-N 0 1 320.411 5.051 10 0 DKAEMN CCc1ccc([C@@H](C)N[C@H](c2ccccc2)c2cccnc2)s1 ZINC000178614782 340450887 /nfs/dbraw/zinc/45/08/87/340450887.db2.gz DRXDOBPZGMECJK-FOIQADDNSA-N 0 1 322.477 5.146 10 0 DKAEMN CCC[C@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccsc1 ZINC000187696138 334268499 /nfs/dbraw/zinc/26/84/99/334268499.db2.gz SKUHHQDLCAVSDP-PMACEKPBSA-N 0 1 322.477 5.364 10 0 DKAEMN CCC[C@@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccsc1 ZINC000187696156 334268589 /nfs/dbraw/zinc/26/85/89/334268589.db2.gz SKUHHQDLCAVSDP-UXHICEINSA-N 0 1 322.477 5.364 10 0 DKAEMN CCC[C@H](N[C@H](c1ccccc1)c1cccnc1)c1ccsc1 ZINC000187696175 334268421 /nfs/dbraw/zinc/26/84/21/334268421.db2.gz SKUHHQDLCAVSDP-VQTJNVASSA-N 0 1 322.477 5.364 10 0 DKAEMN CCC[C@@H](N[C@H](c1ccccc1)c1cccnc1)c1ccsc1 ZINC000187696192 334268400 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Cc1ccc(F)c(CN[C@@H](C)c2ccc(Cl)c(Cl)c2)c1 ZINC000227280953 340597342 /nfs/dbraw/zinc/59/73/42/340597342.db2.gz HBGUZBHIHMRLDG-NSHDSACASA-N 0 1 312.215 5.292 10 0 DKAEMN C[C@@H](N[C@@H](C)c1cccc(Cl)c1)c1csc(Cl)c1 ZINC000230406883 340620006 /nfs/dbraw/zinc/62/00/06/340620006.db2.gz VXXAEHJRKSWMDU-VHSXEESVSA-N 0 1 300.254 5.467 10 0 DKAEMN C[C@@H](N[C@H](C)c1ccc(Cl)cc1)c1csc(Cl)c1 ZINC000230406900 340619986 /nfs/dbraw/zinc/61/99/86/340619986.db2.gz VIEZVSJULFMCSM-NXEZZACHSA-N 0 1 300.254 5.467 10 0 DKAEMN C[C@@H](N[C@@H](C)c1ccc(Cl)s1)c1csc(Cl)c1 ZINC000230407701 340619862 /nfs/dbraw/zinc/61/98/62/340619862.db2.gz ZVCNQTPRHIEOLH-SFYZADRCSA-N 0 1 306.283 5.528 10 0 DKAEMN C[C@@H](N[C@@H](C)c1csc(Cl)c1)c1ccc(Cl)s1 ZINC000230407709 340619892 /nfs/dbraw/zinc/61/98/92/340619892.db2.gz ZVCNQTPRHIEOLH-JGVFFNPUSA-N 0 1 306.283 5.528 10 0 DKAEMN CC(C)c1nc([C@@H](C)Nc2ccnc3cc(F)ccc32)cs1 ZINC000301587920 336316715 /nfs/dbraw/zinc/31/67/15/336316715.db2.gz RZOWVDAMCJLEEU-LLVKDONJSA-N 0 1 315.417 5.127 10 0 DKAEMN CC(C)c1nc([C@H](C)Nc2ccnc3cc(F)ccc32)cs1 ZINC000301587921 336316789 /nfs/dbraw/zinc/31/67/89/336316789.db2.gz RZOWVDAMCJLEEU-NSHDSACASA-N 0 1 315.417 5.127 10 0 DKAEMN Cc1cc(CN[C@@H](C)c2cc(Cl)ccc2Cl)cs1 ZINC000381206485 332001936 /nfs/dbraw/zinc/00/19/36/332001936.db2.gz WUKMORCMDOPDCX-JTQLQIEISA-N 0 1 300.254 5.214 10 0 DKAEMN Cc1cc(CN[C@H](C)c2cc(Cl)ccc2Cl)cs1 ZINC000381206491 332002052 /nfs/dbraw/zinc/00/20/52/332002052.db2.gz WUKMORCMDOPDCX-SNVBAGLBSA-N 0 1 300.254 5.214 10 0 DKAEMN Cc1cc([C@@H](C)N[C@H](C)c2ccc(Cl)cc2Cl)cs1 ZINC000381471863 337133298 /nfs/dbraw/zinc/13/32/98/337133298.db2.gz LKDWGTKBRUYRLY-GHMZBOCLSA-N 0 1 314.281 5.775 10 0 DKAEMN Cc1cc([C@@H](C)N[C@@H](C)c2ccc(Cl)cc2Cl)cs1 ZINC000381472094 337133301 /nfs/dbraw/zinc/13/33/01/337133301.db2.gz LKDWGTKBRUYRLY-MNOVXSKESA-N 0 1 314.281 5.775 10 0 DKAEMN Cc1cc([C@H](C)N[C@@H](C)c2ccc(Cl)cc2Cl)cs1 ZINC000381472095 337133338 /nfs/dbraw/zinc/13/33/38/337133338.db2.gz LKDWGTKBRUYRLY-QWRGUYRKSA-N 0 1 314.281 5.775 10 0 DKAEMN Cc1cc([C@H](C)N[C@H](C)c2ccc(Cl)cc2Cl)cs1 ZINC000381472097 337133310 /nfs/dbraw/zinc/13/33/10/337133310.db2.gz LKDWGTKBRUYRLY-WDEREUQCSA-N 0 1 314.281 5.775 10 0 DKAEMN CC[C@H](N[C@H](C)c1ccccc1Br)c1ccsc1 ZINC000382115471 333204564 /nfs/dbraw/zinc/20/45/64/333204564.db2.gz LQCQUPWGDHEPGR-ABAIWWIYSA-N 0 1 324.287 5.313 10 0 DKAEMN COc1ccc(Nc2cc(C)nc3c(C)c(F)c(C)cc23)cc1 ZINC000584637422 337379390 /nfs/dbraw/zinc/37/93/90/337379390.db2.gz NGGIZNKEDGMZJY-UHFFFAOYSA-N 0 1 310.372 5.051 10 0 DKAEMN