smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc2nc(C)cc(Nc3ccccc3OCC)c2c1 ZINC000000071861 563522747 /nfs/dbraw/zinc/52/27/47/563522747.db2.gz RUVZWLMULPYKEW-UHFFFAOYSA-N 0 1 322.408 5.084 50 0 DKAAMN Oc1ccccc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000000075849 563595983 /nfs/dbraw/zinc/59/59/83/563595983.db2.gz PGLALWHQTQDKMG-UHFFFAOYSA-N 0 1 324.383 5.183 50 0 DKAAMN Cc1c2cc(Cl)ccc2sc1-c1cc(C(F)(F)F)n[nH]1 ZINC000000114791 563219117 /nfs/dbraw/zinc/21/91/17/563219117.db2.gz MOUUYSGJRRAYPI-UHFFFAOYSA-N 0 1 316.735 5.272 50 0 DKAAMN Cc1cc(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1 ZINC000000120686 563571033 /nfs/dbraw/zinc/57/10/33/563571033.db2.gz TVXUYBRNZRXMCQ-UHFFFAOYSA-N 0 1 302.299 5.306 50 0 DKAAMN Cc1cc(Nc2ccc(OC(F)(F)F)cc2)c2ccccc2n1 ZINC000000171647 563227596 /nfs/dbraw/zinc/22/75/96/563227596.db2.gz LHRVEDPZODFKQJ-UHFFFAOYSA-N 0 1 318.298 5.185 50 0 DKAAMN Cc1ccn2c(c1)nc(CC(C)C)c2NC(C)(C)CC(C)(C)C ZINC000000320679 563588193 /nfs/dbraw/zinc/58/81/93/563588193.db2.gz XSUZQROYQXYXEW-UHFFFAOYSA-N 0 1 315.505 5.468 50 0 DKAAMN Cc1cccn2c1nc(CC(C)C)c2NC(C)(C)CC(C)(C)C ZINC000000320697 180759439 /nfs/dbraw/zinc/75/94/39/180759439.db2.gz GBJVMCHZIFKZBX-UHFFFAOYSA-N 0 1 315.505 5.468 50 0 DKAAMN CCCc1nc2c(C)cccn2c1NC(C)(C)CC(C)(C)C ZINC000000320699 563587926 /nfs/dbraw/zinc/58/79/26/563587926.db2.gz CQNPFIKQTFZZEZ-UHFFFAOYSA-N 0 1 301.478 5.222 50 0 DKAAMN Cc1ccc2nc(C(C)C)c(NC(C)(C)CC(C)(C)C)n2c1 ZINC000000320711 563588430 /nfs/dbraw/zinc/58/84/30/563588430.db2.gz VSWGEPAYKZEEEJ-UHFFFAOYSA-N 0 1 301.478 5.393 50 0 DKAAMN CSc1ccc(Sc2ccc(Cl)cc2CN(C)C)cc1 ZINC000000346866 563242795 /nfs/dbraw/zinc/24/27/95/563242795.db2.gz JRDPMZUQBJAAQY-UHFFFAOYSA-N 0 1 323.914 5.275 50 0 DKAAMN Cc1ccc(Nc2cc(C)nc3c(C)cc(C)c(N)c23)c(C)c1 ZINC000000348948 563589351 /nfs/dbraw/zinc/58/93/51/563589351.db2.gz RUBIVDPPKYRENA-UHFFFAOYSA-N 0 1 305.425 5.103 50 0 DKAAMN Oc1ccccc1-c1nc(-c2cccs2)c(-c2ccccc2)[nH]1 ZINC000000443943 563614933 /nfs/dbraw/zinc/61/49/33/563614933.db2.gz CEVLFUGSMYAEOZ-UHFFFAOYSA-N 0 1 318.401 5.178 50 0 DKAAMN Cc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)[nH]c2c1 ZINC000000447947 563255665 /nfs/dbraw/zinc/25/56/65/563255665.db2.gz NPDOOBDDEGCFOL-UHFFFAOYSA-N 0 1 323.248 5.470 50 0 DKAAMN Cc1ccc2nc(SCc3ccc(F)cc3Cl)[nH]c2c1C ZINC000000450919 563256168 /nfs/dbraw/zinc/25/61/68/563256168.db2.gz NZEOOKQHVISWKM-UHFFFAOYSA-N 0 1 320.820 5.265 50 0 DKAAMN Cc1cc(Nc2ccc(Cl)cc2)c2c(N)c(C)cc(C)c2n1 ZINC000000980144 563785758 /nfs/dbraw/zinc/78/57/58/563785758.db2.gz MXULEEYTVGAHJS-UHFFFAOYSA-N 0 1 311.816 5.139 50 0 DKAAMN Fc1ccccc1-c1nc(-c2cccs2)c(-c2ccccc2)[nH]1 ZINC000001010208 563787709 /nfs/dbraw/zinc/78/77/09/563787709.db2.gz GNMLCPIPMJVFGR-UHFFFAOYSA-N 0 1 320.392 5.611 50 0 DKAAMN CC(C)[C@@H]1CC[C@H](C)c2c1n[nH]c2-c1cccc2ccccc21 ZINC000001019815 563786695 /nfs/dbraw/zinc/78/66/95/563786695.db2.gz REIUJFKIHORCGE-HOCLYGCPSA-N 0 1 304.437 5.867 50 0 DKAAMN CC(C)[C@@H]1CC[C@@H](C)c2c(-c3cccc4ccccc43)[nH]nc21 ZINC000001019816 563786779 /nfs/dbraw/zinc/78/67/79/563786779.db2.gz REIUJFKIHORCGE-ZBFHGGJFSA-N 0 1 304.437 5.867 50 0 DKAAMN CC(C)[C@H]1CC[C@H](C)c2c1n[nH]c2-c1cccc2ccccc21 ZINC000001019817 563787063 /nfs/dbraw/zinc/78/70/63/563787063.db2.gz REIUJFKIHORCGE-GOEBONIOSA-N 0 1 304.437 5.867 50 0 DKAAMN CC(C)[C@H]1CC[C@@H](C)c2c1n[nH]c2-c1cccc2ccccc21 ZINC000001019818 563787005 /nfs/dbraw/zinc/78/70/05/563787005.db2.gz REIUJFKIHORCGE-GDBMZVCRSA-N 0 1 304.437 5.867 50 0 DKAAMN CC(C)[C@@H]1CC[C@H](C)c2c1n[nH]c2-c1ccc2ccccc2c1 ZINC000001019827 563787010 /nfs/dbraw/zinc/78/70/10/563787010.db2.gz SCRYACRCSTZZNA-KSSFIOAISA-N 0 1 304.437 5.867 50 0 DKAAMN CC(C)[C@@H]1CC[C@@H](C)c2c(-c3ccc4ccccc4c3)[nH]nc21 ZINC000001019828 563786784 /nfs/dbraw/zinc/78/67/84/563786784.db2.gz SCRYACRCSTZZNA-KDOFPFPSSA-N 0 1 304.437 5.867 50 0 DKAAMN CC(C)[C@H]1CC[C@H](C)c2c1n[nH]c2-c1ccc2ccccc2c1 ZINC000001019829 563786768 /nfs/dbraw/zinc/78/67/68/563786768.db2.gz SCRYACRCSTZZNA-KBXCAEBGSA-N 0 1 304.437 5.867 50 0 DKAAMN CC(C)[C@H]1CC[C@@H](C)c2c1n[nH]c2-c1ccc2ccccc2c1 ZINC000001019830 563786969 /nfs/dbraw/zinc/78/69/69/563786969.db2.gz SCRYACRCSTZZNA-RDTXWAMCSA-N 0 1 304.437 5.867 50 0 DKAAMN Cc1cc(C)c2c(c1)CC(C)(C)c1nc(-c3ccccc3)[nH]c1-2 ZINC000001048160 563275860 /nfs/dbraw/zinc/27/58/60/563275860.db2.gz GWZJLBOJFIPPFY-UHFFFAOYSA-N 0 1 302.421 5.194 50 0 DKAAMN Cc1ccc(-c2[nH]c(-c3cccc(C)c3)nc2-c2ccccc2)cc1 ZINC000002275985 563921129 /nfs/dbraw/zinc/92/11/29/563921129.db2.gz XIQHLJFCHKGKHV-UHFFFAOYSA-N 0 1 324.427 6.028 50 0 DKAAMN Cc1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C ZINC000002507491 563305092 /nfs/dbraw/zinc/30/50/92/563305092.db2.gz UJONYAVMBYXBJQ-UHFFFAOYSA-N 0 1 312.437 6.366 50 0 DKAAMN CC1=C(CCN2CCc3c4ccccc4[nH]c3C2)C(C)(C)CCC1 ZINC000003681002 257267433 /nfs/dbraw/zinc/26/74/33/257267433.db2.gz VVYCDZPRXXKNFO-UHFFFAOYSA-N 0 1 322.496 5.443 50 0 DKAAMN CC(C)c1ccc(CSc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000004407005 181107511 /nfs/dbraw/zinc/10/75/11/181107511.db2.gz WORJLXJLWWOHNJ-UHFFFAOYSA-N 0 1 316.857 5.632 50 0 DKAAMN CCc1ccc(-c2cc(NC(CC)CC)c3ccccc3n2)cc1 ZINC000004542547 181122587 /nfs/dbraw/zinc/12/25/87/181122587.db2.gz GBBVCWYYZZOTTB-UHFFFAOYSA-N 0 1 318.464 6.065 50 0 DKAAMN CCC(CC)Nc1cc(-c2ccc(OC)cc2)nc2ccccc21 ZINC000004542548 181122488 /nfs/dbraw/zinc/12/24/88/181122488.db2.gz PVHYHOSQFSUMIK-UHFFFAOYSA-N 0 1 320.436 5.511 50 0 DKAAMN CCC(CC)Nc1c2c(nc3ccccc31)-c1ccc(F)cc1C2 ZINC000004542549 181122645 /nfs/dbraw/zinc/12/26/45/181122645.db2.gz YLUNPFSUASAZGE-UHFFFAOYSA-N 0 1 320.411 5.546 50 0 DKAAMN CCc1ccc(-c2cc(NC3CCCC3)c3ccccc3n2)cc1 ZINC000004542553 181122457 /nfs/dbraw/zinc/12/24/57/181122457.db2.gz FPSULLRXPSAOSP-UHFFFAOYSA-N 0 1 316.448 5.819 50 0 DKAAMN CCc1ccc(-c2cc(N(CC)CC)c3ccccc3n2)cc1 ZINC000004542554 181122468 /nfs/dbraw/zinc/12/24/68/181122468.db2.gz NIGDOLDZCXTHHO-UHFFFAOYSA-N 0 1 304.437 5.310 50 0 DKAAMN CCc1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)cc1 ZINC000004542570 181122559 /nfs/dbraw/zinc/12/25/59/181122559.db2.gz OMRCVMBSSWALBY-UHFFFAOYSA-N 0 1 316.448 5.455 50 0 DKAAMN CCc1ccc(-c2cc(N3CCCC3)c3ccccc3n2)cc1 ZINC000004542571 181122582 /nfs/dbraw/zinc/12/25/82/181122582.db2.gz MGXQRKFFBACUSD-UHFFFAOYSA-N 0 1 302.421 5.064 50 0 DKAAMN COc1ccc(-c2cc(NC3CCCC3)c3ccccc3n2)cc1 ZINC000004542897 181122312 /nfs/dbraw/zinc/12/23/12/181122312.db2.gz IFHVTDUBCHPYTA-UHFFFAOYSA-N 0 1 318.420 5.265 50 0 DKAAMN CCCCCc1nc2ccc(C)cn2c1Nc1c(C)cccc1C ZINC000004630207 181130745 /nfs/dbraw/zinc/13/07/45/181130745.db2.gz DVWNDHIJVWUARL-UHFFFAOYSA-N 0 1 321.468 5.736 50 0 DKAAMN Clc1ccc(CNC(c2ccccc2)c2ccccc2)cc1 ZINC000004657414 181132727 /nfs/dbraw/zinc/13/27/27/181132727.db2.gz IRNBVYIGPSLUAT-UHFFFAOYSA-N 0 1 307.824 5.219 50 0 DKAAMN Cc1ccc(-c2cnc(NCc3ccc(C(C)C)cc3)n2C)cc1 ZINC000004678510 181136078 /nfs/dbraw/zinc/13/60/78/181136078.db2.gz QPQJOLKOTGSHLO-UHFFFAOYSA-N 0 1 319.452 5.131 50 0 DKAAMN Clc1ccc(CN[C@H]2CCCc3ccccc32)c(Cl)c1 ZINC000004688994 181137141 /nfs/dbraw/zinc/13/71/41/181137141.db2.gz WCNPOCSEYVAHPI-KRWDZBQOSA-N 0 1 306.236 5.161 50 0 DKAAMN Clc1ccc(CN[C@@H]2CCCc3ccccc32)c(Cl)c1 ZINC000004688995 181137047 /nfs/dbraw/zinc/13/70/47/181137047.db2.gz WCNPOCSEYVAHPI-QGZVFWFLSA-N 0 1 306.236 5.161 50 0 DKAAMN Cc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)cc1C ZINC000004812983 181155175 /nfs/dbraw/zinc/15/51/75/181155175.db2.gz VDOLWUSIQYGBNK-UHFFFAOYSA-N 0 1 324.427 6.028 50 0 DKAAMN Cc1cc(Nc2ccc(Cl)c(Cl)c2)c2ccccc2n1 ZINC000004894786 181169202 /nfs/dbraw/zinc/16/92/02/181169202.db2.gz LNOOWVCFYCENQX-UHFFFAOYSA-N 0 1 303.192 5.594 50 0 DKAAMN COc1ccc(Cl)cc1Nc1cc(C)nc2c(C)cccc12 ZINC000004894790 181169552 /nfs/dbraw/zinc/16/95/52/181169552.db2.gz SZPMYBZEHXIKKQ-UHFFFAOYSA-N 0 1 312.800 5.257 50 0 DKAAMN Fc1ccc(F)c(Nc2c3ccccc3nc3c2CCCC3)c1 ZINC000004905685 181171380 /nfs/dbraw/zinc/17/13/80/181171380.db2.gz HLHSXFPZNDZRMM-UHFFFAOYSA-N 0 1 310.347 5.135 50 0 DKAAMN O=[P@@H](C1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2 ZINC000004931316 563594487 /nfs/dbraw/zinc/59/44/87/563594487.db2.gz YJSPYLCEQZISTR-UHFFFAOYSA-N 0 1 318.441 5.340 50 0 DKAAMN Cc1cc(Nc2ccc(Cl)c(Cl)c2)c2cccc(C)c2n1 ZINC000005593383 181261753 /nfs/dbraw/zinc/26/17/53/181261753.db2.gz GKEAAEOINNJZDX-UHFFFAOYSA-N 0 1 317.219 5.902 50 0 DKAAMN Cc1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)[nH]n2)c(O)c1 ZINC000005634828 563625800 /nfs/dbraw/zinc/62/58/00/563625800.db2.gz AJTFSDHOIQCNDK-UHFFFAOYSA-N 0 1 306.409 5.055 50 0 DKAAMN c1ccc(-c2cc(NC3CCCCC3)c3ccccc3n2)cc1 ZINC000005738423 181279358 /nfs/dbraw/zinc/27/93/58/181279358.db2.gz PBQFPWPBKJGLIC-UHFFFAOYSA-N 0 1 302.421 5.646 50 0 DKAAMN Cc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1 ZINC000005818422 190622243 /nfs/dbraw/zinc/62/22/43/190622243.db2.gz SFEDSNOYVGUNKG-UHFFFAOYSA-N 0 1 304.418 5.317 50 0 DKAAMN Cc1cccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)c1 ZINC000005818516 181287125 /nfs/dbraw/zinc/28/71/25/181287125.db2.gz OVBKCBCFXUXVBD-UHFFFAOYSA-N 0 1 316.429 5.781 50 0 DKAAMN Cc1ccccc1-c1nc(-c2cccs2)c(-c2ccccc2)[nH]1 ZINC000005818621 181286956 /nfs/dbraw/zinc/28/69/56/181286956.db2.gz IXNOOXJRXWBRIM-UHFFFAOYSA-N 0 1 316.429 5.781 50 0 DKAAMN Fc1cccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)c1 ZINC000005819264 181287148 /nfs/dbraw/zinc/28/71/48/181287148.db2.gz PDNONMBPXJFBIQ-UHFFFAOYSA-N 0 1 320.392 5.611 50 0 DKAAMN CC1CCN(c2cc(-c3ccccc3)nc3ccccc32)CC1 ZINC000005950656 563330811 /nfs/dbraw/zinc/33/08/11/563330811.db2.gz MCBCWWVSTJUZGB-UHFFFAOYSA-N 0 1 302.421 5.138 50 0 DKAAMN Clc1ccc(-c2cc(N3CCCC3)c3ccccc3n2)cc1 ZINC000006243843 181321911 /nfs/dbraw/zinc/32/19/11/181321911.db2.gz MTIPICCXAJTMGK-UHFFFAOYSA-N 0 1 308.812 5.155 50 0 DKAAMN Cc1cc(Nc2cccc(C(F)(F)F)c2)c2cccc(C)c2n1 ZINC000006268333 181324849 /nfs/dbraw/zinc/32/48/49/181324849.db2.gz KGBJWZLDSHIBCZ-UHFFFAOYSA-N 0 1 316.326 5.614 50 0 DKAAMN Cc1ccc2nc(SCc3ccc(C(C)(C)C)cc3)[nH]c2c1 ZINC000006493797 181345543 /nfs/dbraw/zinc/34/55/43/181345543.db2.gz WFYVUVZVXSBTCU-UHFFFAOYSA-N 0 1 310.466 5.461 50 0 DKAAMN c1csc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)c1 ZINC000006493989 181345992 /nfs/dbraw/zinc/34/59/92/181345992.db2.gz PFTWUSRMYJYKTR-UHFFFAOYSA-N 0 1 308.431 5.534 50 0 DKAAMN Cc1ccc(CNCc2ccc(-c3ccccc3Cl)o2)cc1 ZINC000006558935 181355200 /nfs/dbraw/zinc/35/52/00/181355200.db2.gz PXEXEMLATQGZLF-UHFFFAOYSA-N 0 1 311.812 5.198 50 0 DKAAMN Fc1ccc(-c2ccc(CNCc3cccs3)o2)cc1Cl ZINC000007539762 568412398 /nfs/dbraw/zinc/41/23/98/568412398.db2.gz PMFWHLHSJONUTH-UHFFFAOYSA-N 0 1 321.804 5.090 50 0 DKAAMN C[C@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1Cl ZINC000008312643 563947660 /nfs/dbraw/zinc/94/76/60/563947660.db2.gz LTBGUTJITYDZCP-VIFPVBQESA-N 0 1 321.858 5.040 50 0 DKAAMN C[C@@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1Cl ZINC000008312645 563947733 /nfs/dbraw/zinc/94/77/33/563947733.db2.gz LTBGUTJITYDZCP-SECBINFHSA-N 0 1 321.858 5.040 50 0 DKAAMN C[C@H](NCc1ccc(-c2ccc(Cl)cc2)o1)c1cccs1 ZINC000008395591 563948465 /nfs/dbraw/zinc/94/84/65/563948465.db2.gz KTDVXZXAYYEKTE-LBPRGKRZSA-N 0 1 317.841 5.512 50 0 DKAAMN C[C@@H](NCc1ccc(-c2ccc(Cl)cc2)o1)c1cccs1 ZINC000008395592 563948501 /nfs/dbraw/zinc/94/85/01/563948501.db2.gz KTDVXZXAYYEKTE-GFCCVEGCSA-N 0 1 317.841 5.512 50 0 DKAAMN Oc1cccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)c1 ZINC000008740810 181581588 /nfs/dbraw/zinc/58/15/88/181581588.db2.gz BUKWBSSEHYXHML-UHFFFAOYSA-N 0 1 318.401 5.178 50 0 DKAAMN c1csc(-c2nc(-c3ccccc3)[nH]c2-c2ccccc2)c1 ZINC000008996879 563951965 /nfs/dbraw/zinc/95/19/65/563951965.db2.gz CZFSRHDIZCVSED-UHFFFAOYSA-N 0 1 302.402 5.472 50 0 DKAAMN Fc1ccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)cc1 ZINC000009012914 563951967 /nfs/dbraw/zinc/95/19/67/563951967.db2.gz AOUVMQZLDANVPJ-UHFFFAOYSA-N 0 1 320.392 5.611 50 0 DKAAMN Cc1cc2c(cc1C)C(Nc1ccc(C(C)C)cc1)=NC(C)(C)C2 ZINC000009061209 563952165 /nfs/dbraw/zinc/95/21/65/563952165.db2.gz BUMDYDZPJCKEHP-UHFFFAOYSA-N 0 1 320.480 5.620 50 0 DKAAMN CC(C)(C)c1ccc(-c2n[nH]c(SCc3ccccc3)n2)cc1 ZINC000009199322 563352985 /nfs/dbraw/zinc/35/29/85/563352985.db2.gz BLKIVCFOCBUTTJ-UHFFFAOYSA-N 0 1 323.465 5.062 50 0 DKAAMN Clc1ccc(CSc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000009204974 563353088 /nfs/dbraw/zinc/35/30/88/563353088.db2.gz AIZMQROLHIRORA-UHFFFAOYSA-N 0 1 309.221 5.162 50 0 DKAAMN Clc1ccc2nc(SC/C=C/c3ccccc3)[nH]c2c1 ZINC000013281927 563380367 /nfs/dbraw/zinc/38/03/67/563380367.db2.gz ZJWVJXAFLQMQOR-QPJJXVBHSA-N 0 1 300.814 5.022 50 0 DKAAMN CCOc1ccc(CN2CCC[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000015836716 182020640 /nfs/dbraw/zinc/02/06/40/182020640.db2.gz VEUBRQLUSBANPF-LJQANCHMSA-N 0 1 315.844 5.076 50 0 DKAAMN CCOc1ccc(CN2CCC[C@H]2c2ccc(Cl)cc2)cc1 ZINC000015836719 182020594 /nfs/dbraw/zinc/02/05/94/182020594.db2.gz VEUBRQLUSBANPF-IBGZPJMESA-N 0 1 315.844 5.076 50 0 DKAAMN Clc1ccccc1CNCc1ccc(-c2ccccc2)cc1 ZINC000016493167 182047490 /nfs/dbraw/zinc/04/74/90/182047490.db2.gz STTKPYJNLOSPCB-UHFFFAOYSA-N 0 1 307.824 5.297 50 0 DKAAMN Cc1ccc2nc([C@H](C)Oc3cc(C)ccc3C(C)C)[nH]c2c1 ZINC000016903890 182063553 /nfs/dbraw/zinc/06/35/53/182063553.db2.gz DPVUJTQMSDFIFA-HNNXBMFYSA-N 0 1 308.425 5.443 50 0 DKAAMN Cc1ccc2nc([C@@H](C)Oc3cc(C)ccc3C(C)C)[nH]c2c1 ZINC000016903892 182064009 /nfs/dbraw/zinc/06/40/09/182064009.db2.gz DPVUJTQMSDFIFA-OAHLLOKOSA-N 0 1 308.425 5.443 50 0 DKAAMN CC(C)c1ccccc1O[C@@H](C)c1nc2ccc(Cl)cc2[nH]1 ZINC000016903949 182063568 /nfs/dbraw/zinc/06/35/68/182063568.db2.gz GNPODBDBKQEGJZ-LBPRGKRZSA-N 0 1 314.816 5.480 50 0 DKAAMN CC(C)c1ccccc1O[C@H](C)c1nc2ccc(Cl)cc2[nH]1 ZINC000016903951 182063993 /nfs/dbraw/zinc/06/39/93/182063993.db2.gz GNPODBDBKQEGJZ-GFCCVEGCSA-N 0 1 314.816 5.480 50 0 DKAAMN Cc1ccc2nc(SCc3c(Cl)cccc3Cl)[nH]c2c1 ZINC000017056396 182073375 /nfs/dbraw/zinc/07/33/75/182073375.db2.gz IVSQHSWQGBPRMK-UHFFFAOYSA-N 0 1 323.248 5.470 50 0 DKAAMN Oc1c(-c2cc(-c3ccc(Cl)cc3)[nH]n2)ccc2ccccc12 ZINC000018136367 182094516 /nfs/dbraw/zinc/09/45/16/182094516.db2.gz HLYRWDUSWGDACF-UHFFFAOYSA-N 0 1 320.779 5.256 50 0 DKAAMN c1ccc(Oc2cccc(CN3CCc4ccccc4C3)c2)cc1 ZINC000019536613 182129316 /nfs/dbraw/zinc/12/93/16/182129316.db2.gz HHIAYBJWTPMSIB-UHFFFAOYSA-N 0 1 315.416 5.037 50 0 DKAAMN Cc1ccc(C(C)C)c(OCc2nc3ccc(Cl)cc3[nH]2)c1 ZINC000021658800 182282843 /nfs/dbraw/zinc/28/28/43/182282843.db2.gz SVXKSGBKORVBQV-UHFFFAOYSA-N 0 1 314.816 5.227 50 0 DKAAMN Cc1ccc(C(C)C)c(O[C@@H](C)c2nc3ccc(F)cc3[nH]2)c1 ZINC000021658870 182282985 /nfs/dbraw/zinc/28/29/85/182282985.db2.gz PFLKHMMKRMNVHW-ZDUSSCGKSA-N 0 1 312.388 5.274 50 0 DKAAMN Cc1ccc(C(C)C)c(O[C@H](C)c2nc3ccc(F)cc3[nH]2)c1 ZINC000021658872 182282708 /nfs/dbraw/zinc/28/27/08/182282708.db2.gz PFLKHMMKRMNVHW-CYBMUJFWSA-N 0 1 312.388 5.274 50 0 DKAAMN C/C=C/c1ccc(O[C@@H](C)c2nc3cccc(C)c3[nH]2)c(OC)c1 ZINC000021658898 182283011 /nfs/dbraw/zinc/28/30/11/182283011.db2.gz BOIVZGDUVMCJCK-DYLGSBMWSA-N 0 1 322.408 5.053 50 0 biogenic DKAAMN C/C=C/c1ccc(O[C@H](C)c2nc3cccc(C)c3[nH]2)c(OC)c1 ZINC000021658900 182282754 /nfs/dbraw/zinc/28/27/54/182282754.db2.gz BOIVZGDUVMCJCK-HZRUHFOJSA-N 0 1 322.408 5.053 50 0 biogenic DKAAMN Clc1ccc(-c2ccc(CN3CCc4ccccc4C3)o2)cc1 ZINC000023280524 563448690 /nfs/dbraw/zinc/44/86/90/563448690.db2.gz CSENXGDKPYQEDY-UHFFFAOYSA-N 0 1 323.823 5.158 50 0 DKAAMN CC(C)c1nc(SCc2sc3ccccc3c2Cl)n[nH]1 ZINC000024983005 182396951 /nfs/dbraw/zinc/39/69/51/182396951.db2.gz KOZGPKGBPKPJCN-UHFFFAOYSA-N 0 1 323.874 5.089 50 0 DKAAMN CC(C)c1n[nH]c(SCc2sc3ccccc3c2Cl)n1 ZINC000024983005 182396949 /nfs/dbraw/zinc/39/69/49/182396949.db2.gz KOZGPKGBPKPJCN-UHFFFAOYSA-N 0 1 323.874 5.089 50 0 DKAAMN C/C=C/c1ccc(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)c(OC)c1 ZINC000033004175 563461261 /nfs/dbraw/zinc/46/12/61/563461261.db2.gz FIXOCGOTTRCTAN-GJBLVYBDSA-N 0 1 322.408 5.053 50 0 biogenic DKAAMN C/C=C/c1ccc(O[C@H](C)c2nc3ccc(C)cc3[nH]2)c(OC)c1 ZINC000033004177 563461534 /nfs/dbraw/zinc/46/15/34/563461534.db2.gz FIXOCGOTTRCTAN-VBROQKIQSA-N 0 1 322.408 5.053 50 0 biogenic DKAAMN Fc1ccc(CN2CCCCC[C@@H]2c2cccs2)cc1F ZINC000033087052 563443729 /nfs/dbraw/zinc/44/37/29/563443729.db2.gz CEFNEASFTJKHEJ-MRXNPFEDSA-N 0 1 307.409 5.144 50 0 DKAAMN Fc1ccc(CN2CCCCC[C@H]2c2cccs2)cc1F ZINC000033087053 563444455 /nfs/dbraw/zinc/44/44/55/563444455.db2.gz CEFNEASFTJKHEJ-INIZCTEOSA-N 0 1 307.409 5.144 50 0 DKAAMN Fc1cccc(CN2CCCCC[C@@H]2c2cccs2)c1F ZINC000033087120 563444239 /nfs/dbraw/zinc/44/42/39/563444239.db2.gz LJORUBFYJRFSAC-OAHLLOKOSA-N 0 1 307.409 5.144 50 0 DKAAMN Fc1cccc(CN2CCCCC[C@H]2c2cccs2)c1F ZINC000033087121 563444431 /nfs/dbraw/zinc/44/44/31/563444431.db2.gz LJORUBFYJRFSAC-HNNXBMFYSA-N 0 1 307.409 5.144 50 0 DKAAMN Fc1ccc(CN2CCCCC[C@@H]2c2cccs2)c(F)c1 ZINC000033087282 563444197 /nfs/dbraw/zinc/44/41/97/563444197.db2.gz ZZAWGARLQYGEDW-MRXNPFEDSA-N 0 1 307.409 5.144 50 0 DKAAMN Fc1ccc(CN2CCCCC[C@H]2c2cccs2)c(F)c1 ZINC000033087283 563444371 /nfs/dbraw/zinc/44/43/71/563444371.db2.gz ZZAWGARLQYGEDW-INIZCTEOSA-N 0 1 307.409 5.144 50 0 DKAAMN Cc1cc2nc(COc3cc(C)c(Cl)c(C)c3)[nH]c2c(C)c1 ZINC000033327197 563521973 /nfs/dbraw/zinc/52/19/73/563521973.db2.gz RZOUCLFMINKWFM-UHFFFAOYSA-N 0 1 314.816 5.029 50 0 DKAAMN CC[C@@H](C)c1ccc(OCc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000033327198 563521729 /nfs/dbraw/zinc/52/17/29/563521729.db2.gz JEJUSHDHYMFNTN-GFCCVEGCSA-N 0 1 314.816 5.309 50 0 DKAAMN CC[C@H](C)c1ccc(OCc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000033327199 563522005 /nfs/dbraw/zinc/52/20/05/563522005.db2.gz JEJUSHDHYMFNTN-LBPRGKRZSA-N 0 1 314.816 5.309 50 0 DKAAMN C[C@@H](Oc1ccccc1Cl)c1nc2ccc(Cl)cc2[nH]1 ZINC000033327206 563521849 /nfs/dbraw/zinc/52/18/49/563521849.db2.gz DJLWLWQNDXANOI-SECBINFHSA-N 0 1 307.180 5.010 50 0 DKAAMN C[C@H](Oc1ccccc1Cl)c1nc2ccc(Cl)cc2[nH]1 ZINC000033327207 563521800 /nfs/dbraw/zinc/52/18/00/563521800.db2.gz DJLWLWQNDXANOI-VIFPVBQESA-N 0 1 307.180 5.010 50 0 DKAAMN CC(C)c1ccc(O[C@@H](C)c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000033327210 563521941 /nfs/dbraw/zinc/52/19/41/563521941.db2.gz DSKROZGFDUHJSW-LBPRGKRZSA-N 0 1 314.816 5.480 50 0 DKAAMN CC(C)c1ccc(O[C@H](C)c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000033327211 182704379 /nfs/dbraw/zinc/70/43/79/182704379.db2.gz DSKROZGFDUHJSW-GFCCVEGCSA-N 0 1 314.816 5.480 50 0 DKAAMN Cc1cc(O[C@H](C)c2nc3ccc(Cl)cc3[nH]2)ccc1Cl ZINC000033327220 563521861 /nfs/dbraw/zinc/52/18/61/563521861.db2.gz XFMCWPHTCZIRAH-SNVBAGLBSA-N 0 1 321.207 5.318 50 0 DKAAMN Cc1cc(O[C@@H](C)c2nc3ccc(Cl)cc3[nH]2)ccc1Cl ZINC000033327221 563521907 /nfs/dbraw/zinc/52/19/07/563521907.db2.gz XFMCWPHTCZIRAH-JTQLQIEISA-N 0 1 321.207 5.318 50 0 DKAAMN CCCCCC(=O)Nc1cccc(-c2nc3ccc(C)cc3[nH]2)c1 ZINC000033328609 563522570 /nfs/dbraw/zinc/52/25/70/563522570.db2.gz GRWGSVHOIJRHNN-UHFFFAOYSA-N 0 1 321.424 5.057 50 0 DKAAMN CN(Cc1ccccc1)Cc1cncc(-c2ccc(Cl)cc2)c1 ZINC000034670331 563311286 /nfs/dbraw/zinc/31/12/86/563311286.db2.gz NJRKWIQMVHEEMX-UHFFFAOYSA-N 0 1 322.839 5.034 50 0 DKAAMN Cc1cc(Nc2ccccc2Br)c2ccccc2n1 ZINC000040400777 183061505 /nfs/dbraw/zinc/06/15/05/183061505.db2.gz LHQSHECERQQKTD-UHFFFAOYSA-N 0 1 313.198 5.049 50 0 DKAAMN Cc1ccc(C(C)C)c(OCc2nc3cc(C)cc(C)c3[nH]2)c1 ZINC000041146108 183176356 /nfs/dbraw/zinc/17/63/56/183176356.db2.gz JFVSXKLFDMVLFO-UHFFFAOYSA-N 0 1 308.425 5.191 50 0 DKAAMN Clc1ccc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c1 ZINC000043257981 183348266 /nfs/dbraw/zinc/34/82/66/183348266.db2.gz KNISRLUIKIPREA-UHFFFAOYSA-N 0 1 304.780 5.550 50 0 DKAAMN Cc1ccccc1[C@@H]1CCCN1Cc1coc(-c2cccs2)n1 ZINC000048286107 563694846 /nfs/dbraw/zinc/69/48/46/563694846.db2.gz IUIXRXBXIBNAGF-KRWDZBQOSA-N 0 1 324.449 5.049 50 0 DKAAMN Cc1ccccc1[C@H]1CCCN1Cc1coc(-c2cccs2)n1 ZINC000048286109 563694687 /nfs/dbraw/zinc/69/46/87/563694687.db2.gz IUIXRXBXIBNAGF-QGZVFWFLSA-N 0 1 324.449 5.049 50 0 DKAAMN Cc1noc(C)c1CN([C@@H](C)c1ccc2ccccc2c1)C1CC1 ZINC000058202660 184087566 /nfs/dbraw/zinc/08/75/66/184087566.db2.gz RSACCLYVKSRBMT-HNNXBMFYSA-N 0 1 320.436 5.170 50 0 DKAAMN Cc1noc(C)c1CN([C@H](C)c1ccc2ccccc2c1)C1CC1 ZINC000058202661 184087594 /nfs/dbraw/zinc/08/75/94/184087594.db2.gz RSACCLYVKSRBMT-OAHLLOKOSA-N 0 1 320.436 5.170 50 0 DKAAMN Cc1cc(CN(Cc2cccc3ccccc32)C2CCCC2)no1 ZINC000060789334 184155838 /nfs/dbraw/zinc/15/58/38/184155838.db2.gz APLQOXWLNZFUGE-UHFFFAOYSA-N 0 1 320.436 5.081 50 0 DKAAMN CC(C)c1ccc(P(C2CCCCC2)C2CCCCC2)cc1 ZINC000071772021 563500746 /nfs/dbraw/zinc/50/07/46/563500746.db2.gz NPDGEUFCMFKRER-UHFFFAOYSA-N 0 1 316.469 6.583 50 0 DKAAMN CC1(C)Cc2nc(-c3ccccc3)[nH]c2-c2[nH]c3ccccc3c21 ZINC000075283366 563862973 /nfs/dbraw/zinc/86/29/73/563862973.db2.gz MFEVVPXCBVCOLT-UHFFFAOYSA-N 0 1 313.404 5.059 50 0 DKAAMN Cc1ccc([C@@H](C)NCc2ncc(-c3ccccc3)s2)s1 ZINC000092374340 563882786 /nfs/dbraw/zinc/88/27/86/563882786.db2.gz IHFSHKXSDUTSNS-CYBMUJFWSA-N 0 1 314.479 5.031 50 0 DKAAMN Cc1ccc([C@H](C)NCc2ncc(-c3ccccc3)s2)s1 ZINC000092374341 563882664 /nfs/dbraw/zinc/88/26/64/563882664.db2.gz IHFSHKXSDUTSNS-ZDUSSCGKSA-N 0 1 314.479 5.031 50 0 DKAAMN Cc1cc(C)cc([C@@H](C)N[C@@H](c2ccccc2)c2ccncc2)c1 ZINC000095967462 563932892 /nfs/dbraw/zinc/93/28/92/563932892.db2.gz ZYDGHMUHTKUTIW-GCJKJVERSA-N 0 1 316.448 5.139 50 0 DKAAMN Cc1cc(C)cc([C@H](C)N[C@@H](c2ccccc2)c2ccncc2)c1 ZINC000095967463 563932911 /nfs/dbraw/zinc/93/29/11/563932911.db2.gz ZYDGHMUHTKUTIW-AVRDEDQJSA-N 0 1 316.448 5.139 50 0 DKAAMN Cc1cc(C)cc([C@@H](C)N[C@H](c2ccccc2)c2ccncc2)c1 ZINC000095967464 563932969 /nfs/dbraw/zinc/93/29/69/563932969.db2.gz ZYDGHMUHTKUTIW-XMSQKQJNSA-N 0 1 316.448 5.139 50 0 DKAAMN Cc1cc(C)cc([C@H](C)N[C@H](c2ccccc2)c2ccncc2)c1 ZINC000095967465 563932983 /nfs/dbraw/zinc/93/29/83/563932983.db2.gz ZYDGHMUHTKUTIW-PGRDOPGGSA-N 0 1 316.448 5.139 50 0 DKAAMN Cc1cc([C@@H](C)NCc2cnc(C3CCCC3)s2)c(C)s1 ZINC000095970875 563933415 /nfs/dbraw/zinc/93/34/15/563933415.db2.gz NLIDVZMNJOEDAT-GFCCVEGCSA-N 0 1 320.527 5.330 50 0 DKAAMN Cc1cc([C@H](C)NCc2cnc(C3CCCC3)s2)c(C)s1 ZINC000095970876 563933375 /nfs/dbraw/zinc/93/33/75/563933375.db2.gz NLIDVZMNJOEDAT-LBPRGKRZSA-N 0 1 320.527 5.330 50 0 DKAAMN CC[C@H](N[C@@H](C)c1nc2ccccc2n1C(C)C)c1ccccc1 ZINC000095983698 563934031 /nfs/dbraw/zinc/93/40/31/563934031.db2.gz ICEOCUNRNWTVGU-WMZOPIPTSA-N 0 1 321.468 5.419 50 0 DKAAMN CC[C@@H](N[C@@H](C)c1nc2ccccc2n1C(C)C)c1ccccc1 ZINC000095983699 563933931 /nfs/dbraw/zinc/93/39/31/563933931.db2.gz ICEOCUNRNWTVGU-FUHWJXTLSA-N 0 1 321.468 5.419 50 0 DKAAMN CC[C@H](N[C@H](C)c1nc2ccccc2n1C(C)C)c1ccccc1 ZINC000095983700 563933961 /nfs/dbraw/zinc/93/39/61/563933961.db2.gz ICEOCUNRNWTVGU-AEFFLSMTSA-N 0 1 321.468 5.419 50 0 DKAAMN CC[C@@H](N[C@H](C)c1nc2ccccc2n1C(C)C)c1ccccc1 ZINC000095983701 563933863 /nfs/dbraw/zinc/93/38/63/563933863.db2.gz ICEOCUNRNWTVGU-SJLPKXTDSA-N 0 1 321.468 5.419 50 0 DKAAMN Oc1c(Cl)cc(Cl)c2ccc(/C=C\c3cccs3)nc12 ZINC000096766409 185386731 /nfs/dbraw/zinc/38/67/31/185386731.db2.gz CFILFDYOGDFECF-HYXAFXHYSA-N 0 1 322.216 5.479 50 0 DKAAMN CC(C)c1ccc(CN[C@@H](c2ccccc2)c2cccnc2)cc1 ZINC000097001081 185396206 /nfs/dbraw/zinc/39/62/06/185396206.db2.gz UENOXPXWMFVIDT-QFIPXVFZSA-N 0 1 316.448 5.084 50 0 DKAAMN CC(C)c1ccc(CN[C@H](c2ccccc2)c2cccnc2)cc1 ZINC000097001083 185396221 /nfs/dbraw/zinc/39/62/21/185396221.db2.gz UENOXPXWMFVIDT-JOCHJYFZSA-N 0 1 316.448 5.084 50 0 DKAAMN CC[C@](C)(NCc1cc2ccccc2s1)c1nc(C)cs1 ZINC000097014427 185397118 /nfs/dbraw/zinc/39/71/18/185397118.db2.gz YCENSHYVEPZSSC-KRWDZBQOSA-N 0 1 316.495 5.081 50 0 DKAAMN CC[C@@](C)(NCc1cc2ccccc2s1)c1nc(C)cs1 ZINC000097014430 185397265 /nfs/dbraw/zinc/39/72/65/185397265.db2.gz YCENSHYVEPZSSC-QGZVFWFLSA-N 0 1 316.495 5.081 50 0 DKAAMN CCCC[C@@H](CC)CO[P@H](=O)OC[C@@H](CC)CCCC ZINC000100649789 563552430 /nfs/dbraw/zinc/55/24/30/563552430.db2.gz HZIUHEQKVCPTAJ-IYBDPMFKSA-N 0 1 306.427 5.842 50 0 DKAAMN O=C1c2cccc3cccc(c32)C(O)=C1c1cccc2ccccc21 ZINC000100670217 563450304 /nfs/dbraw/zinc/45/03/04/563450304.db2.gz JJVZZACZUJGWQU-UHFFFAOYSA-N 0 1 322.363 5.156 50 0 DKAAMN Clc1cc(Cl)c(N=NCc2cccs2)c(Cl)c1 ZINC000250087366 568420057 /nfs/dbraw/zinc/42/00/57/568420057.db2.gz NBVRGHRLCOVEIA-UHFFFAOYSA-N 0 1 305.617 5.154 50 0 DKAAMN