smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(OC)cc12 ZINC000001550866 210360098 /nfs/dbraw/zinc/36/00/98/210360098.db2.gz ZAIKPEWFCSQNQB-UHFFFAOYSA-N 0 0 368.473 5.908 1 5 in-vivo FKBFRN CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc12 ZINC000001550867 204012061 /nfs/dbraw/zinc/01/20/61/204012061.db2.gz BWKBVEVEQOCSCF-UHFFFAOYSA-N 0 0 354.446 5.605 1 5 in-vivo FKBFRN Oc1ccc(-c2c3ccccc3c(-c3ccc(O)cc3)c3ccccc32)cc1 ZINC000001633336 210363120 /nfs/dbraw/zinc/36/31/20/210363120.db2.gz OPKQAOBTBQLNCB-UHFFFAOYSA-N 0 0 362.428 6.738 1 5 FKBFRN O=C(Nc1ccccc1)OCCN=c1c2ccccc2ccc2ccccc21 ZINC000001643736 204014503 /nfs/dbraw/zinc/01/45/03/204014503.db2.gz SOTOUCNBUATWGT-UHFFFAOYSA-N 0 0 368.436 5.142 1 5 FKBFRN Cc1c2cccc-2c2cc(O)c3ccccc3c2n1-c1ccc(N(C)C)cc1 ZINC000001660882 210363476 /nfs/dbraw/zinc/36/34/76/210363476.db2.gz QRKFFGVOXUVELV-UHFFFAOYSA-N 0 0 366.464 5.969 1 5 FKBFRN CC(=O)c1cccc(Nc2nc3ccccc3c3[nH]c4ccccc4c32)c1 ZINC000001663421 206892334 /nfs/dbraw/zinc/89/23/34/206892334.db2.gz PVLNEWIAIWAZIZ-UHFFFAOYSA-N 0 0 351.409 5.816 1 5 FKBFRN CCN(CC)C(=O)c1ccc(Nc2ccnc3cc4ccccc4cc32)cc1 ZINC000003056470 204077074 /nfs/dbraw/zinc/07/70/74/204077074.db2.gz GIMYHOHVUHAYJF-UHFFFAOYSA-N 0 0 369.468 5.614 1 5 FKBFRN Cc1cc(CCCOc2c(C)cc(-c3ccc([N+](=O)[O-])cc3)cc2C)on1 ZINC000003590513 210488266 /nfs/dbraw/zinc/48/82/66/210488266.db2.gz SZLPTFXRPFCVTK-UHFFFAOYSA-N 0 0 366.417 5.187 1 5 FKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C=CC(C)(C)O2 ZINC000003941442 206996395 /nfs/dbraw/zinc/99/63/95/206996395.db2.gz UOISCARHVYSQMT-UHFFFAOYSA-N 0 0 371.436 5.038 1 5 FKBFRN CCCCc1ccc2ccc3ccc(NC(=O)c4ccc(C)cc4)nc3c2n1 ZINC000004620628 204150921 /nfs/dbraw/zinc/15/09/21/204150921.db2.gz MGILPTNYDBRZJW-UHFFFAOYSA-N 0 0 369.468 5.686 1 5 FKBFRN O=c1c2ccccc2[nH]c2c(Cl)cc(Cl)c(NC3CCCCC3)c12 ZINC000005543299 204214331 /nfs/dbraw/zinc/21/43/31/204214331.db2.gz XKDPBQFHVVRYSL-UHFFFAOYSA-N 0 0 361.272 5.733 1 5 FKBFRN CCSc1nnc(Sc2c3ccccc3nc3ccccc32)s1 ZINC000005580961 204217145 /nfs/dbraw/zinc/21/71/45/204217145.db2.gz LSBMWMCHCWBNBV-UHFFFAOYSA-N 0 0 355.513 5.503 1 5 FKBFRN COc1ccccc1NCc1cccc2c(=O)c3ccc(Cl)cc3oc12 ZINC000005581443 207107287 /nfs/dbraw/zinc/10/72/87/207107287.db2.gz CEYMTGCCJDAXAE-UHFFFAOYSA-N 0 0 365.816 5.220 1 5 FKBFRN COc1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 ZINC000005581446 219690637 /nfs/dbraw/zinc/69/06/37/219690637.db2.gz JHUYXDVAGJOEHO-UHFFFAOYSA-N 0 0 365.816 5.220 1 5 FKBFRN O=c1c2ccc(Cl)cc2oc2c(CSc3ccccc3)cccc12 ZINC000005844177 207119556 /nfs/dbraw/zinc/11/95/56/207119556.db2.gz IVDJZAGOHBOWFZ-UHFFFAOYSA-N 0 0 352.842 5.892 1 5 FKBFRN O=[N+]([O-])c1ccc2c3c1ccc1ccc4ccc5ccc([N+](=O)[O-])c2c5c4c13 ZINC000005845759 207119044 /nfs/dbraw/zinc/11/90/44/207119044.db2.gz SFCASHHOWLOBOG-UHFFFAOYSA-N 0 0 366.332 6.145 1 5 FKBFRN O=[N+]([O-])c1ccc2c3ccc([N+](=O)[O-])c4ccc5ccc6ccc1c2c6c5c34 ZINC000005845768 207119689 /nfs/dbraw/zinc/11/96/89/207119689.db2.gz DNJXYVOUOCIWGX-UHFFFAOYSA-N 0 0 366.332 6.145 1 5 FKBFRN c1ccc(-c2cc3nc4ccccc4nc3cc(-c3ccccc3)[nH][nH]2)cc1 ZINC000006582572 207147357 /nfs/dbraw/zinc/14/73/57/207147357.db2.gz SPLQSKNEVSBGEV-UHFFFAOYSA-N 0 0 362.436 5.469 1 5 FKBFRN O=C1c2ccccc2[C@@]2(c3c4ccccc4cc4ccccc43)SCCN12 ZINC000006584048 581098918 /nfs/dbraw/zinc/09/89/18/581098918.db2.gz SLZIXYGPYFYCPU-DEOSSOPVSA-N 0 0 367.473 5.397 1 5 FKBFRN O=C1c2ccccc2[C@]2(c3c4ccccc4cc4ccccc43)SCCN12 ZINC000006584050 207147740 /nfs/dbraw/zinc/14/77/40/207147740.db2.gz SLZIXYGPYFYCPU-XMMPIXPASA-N 0 0 367.473 5.397 1 5 FKBFRN O=[N+]([O-])c1ccc(Cc2nc3cc4ccccc4cc3[nH]2)cc1C(F)(F)F ZINC000006584551 204254329 /nfs/dbraw/zinc/25/43/29/204254329.db2.gz UXKBPVNGOWRNSR-UHFFFAOYSA-N 0 0 371.318 5.234 1 5 FKBFRN Cc1nc2c(nc1Cl)nc(Oc1ccc(Cl)cc1)c1ccccc12 ZINC000013220970 211027497 /nfs/dbraw/zinc/02/74/97/211027497.db2.gz VUYQLOWHSTYYTL-UHFFFAOYSA-N 0 0 356.212 5.586 1 5 FKBFRN Cc1c2[nH]c3ccc(O)c(OCC(F)(F)F)c3c2c(C)c2cnccc12 ZINC000013221002 220060962 /nfs/dbraw/zinc/06/09/62/220060962.db2.gz FKSSRGLBYHPRMR-UHFFFAOYSA-N 0 0 360.335 5.133 1 5 FKBFRN O=C1c2ccccc2-c2nc(-c3ccncc3)cc3c4ccccc4nc1c32 ZINC000013222903 211028102 /nfs/dbraw/zinc/02/81/02/211028102.db2.gz LZKCPNRQYLJNBC-UHFFFAOYSA-N 0 0 359.388 5.056 1 5 FKBFRN CC(/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(\C)CO ZINC000013371189 220065964 /nfs/dbraw/zinc/06/59/64/220065964.db2.gz XVQDCCGQSOTQBN-ADEFWGKCSA-N 0 0 368.561 5.984 1 5 endogenous,in-man FKBFRN CC(/C=C/C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(\C)CO ZINC000013371191 571697833 /nfs/dbraw/zinc/69/78/33/571697833.db2.gz XVQDCCGQSOTQBN-LJINJRKVSA-N 0 0 368.561 5.984 1 5 endogenous,in-man FKBFRN CC(C)=CCc1c2[nH]c3ccccc3c(=O)c2c(O)c2c1OC(C)(C)C=C2 ZINC000013380768 560215954 /nfs/dbraw/zinc/21/59/54/560215954.db2.gz ZFPOMIPUJBBEKD-UHFFFAOYSA-N 0 0 361.441 5.080 1 5 biogenic,in-vitro FKBFRN Cc1nc(-c2cccc(Nc3ncnc4cc5ccccc5cc43)c2)cs1 ZINC000013490858 220069731 /nfs/dbraw/zinc/06/97/31/220069731.db2.gz DACKLMLWHPYTQH-UHFFFAOYSA-N 0 0 368.465 5.959 1 5 FKBFRN Cc1ccccc1C(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl ZINC000013531279 211037685 /nfs/dbraw/zinc/03/76/85/211037685.db2.gz WOUBHHLWOZLESX-UHFFFAOYSA-N 0 0 366.804 5.531 1 5 FKBFRN CNC(=O)OCc1ccc(Sc2c3ccccc3nc3ccccc32)cc1 ZINC000013603441 211042411 /nfs/dbraw/zinc/04/24/11/211042411.db2.gz IGLYFURJTBUHMM-UHFFFAOYSA-N 0 0 374.465 5.395 1 5 FKBFRN O=c1cc(NCc2ccccc2C(F)(F)F)oc2c1ccc1ccccc12 ZINC000013676956 220084802 /nfs/dbraw/zinc/08/48/02/220084802.db2.gz ZXERYFMEZFFBOR-UHFFFAOYSA-N 0 0 369.342 5.577 1 5 FKBFRN CC(C)=CCc1c(O)c2c(=O)c3ccccc3[nH]c2c2c1OC(C)(C)C=C2 ZINC000014697183 560224674 /nfs/dbraw/zinc/22/46/74/560224674.db2.gz MQTBJPBDZOXQNG-UHFFFAOYSA-N 0 0 361.441 5.080 1 5 biogenic,in-vitro FKBFRN CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1[N+](=O)[O-] ZINC000014974964 220138359 /nfs/dbraw/zinc/13/83/59/220138359.db2.gz UITHNGUMHJRZQS-UHFFFAOYSA-N 0 0 358.438 5.583 1 5 FKBFRN O=[N+]([O-])c1cccc(-c2ccc3[nH]c(=S)n(Cc4ccccc4)c3c2)c1 ZINC000026660716 581101702 /nfs/dbraw/zinc/10/17/02/581101702.db2.gz RZKXRZWOXZPSBJ-UHFFFAOYSA-N 0 0 361.426 5.322 1 5 FKBFRN N=C(Nc1ccc2ccc3cccnc3c2n1)c1ccc(Cl)c(Cl)c1 ZINC000028223730 220564090 /nfs/dbraw/zinc/56/40/90/220564090.db2.gz OPKTZENOENPIEB-UHFFFAOYSA-N 0 0 367.239 5.527 1 5 FKBFRN Nc1nc2c3ccccc3cc(-c3ccc4c(c3)OCO4)c2c2ccccc12 ZINC000028474181 204883448 /nfs/dbraw/zinc/88/34/48/204883448.db2.gz LUSTYACTOMXVLE-UHFFFAOYSA-N 0 0 364.404 5.519 1 5 FKBFRN Clc1ccc(-c2cc3nc(N4CCCC4)c4ccccc4c3nn2)cc1 ZINC000028760286 220582853 /nfs/dbraw/zinc/58/28/53/220582853.db2.gz OWZFGYUXOZBYSM-UHFFFAOYSA-N 0 0 360.848 5.099 1 5 FKBFRN CCC1(CC)OC(=O)N(C)c2ccc(Nc3cc(F)cc([N+](=O)[O-])c3)cc21 ZINC000028878789 136153529 /nfs/dbraw/zinc/15/35/29/136153529.db2.gz UZXKDVGZVWWMGK-UHFFFAOYSA-N 0 0 373.384 5.079 1 5 FKBFRN Cc1nn(-c2ccccc2)c2ncc3c(Cl)c4cccc(C)c4nc3c12 ZINC000028975815 204893060 /nfs/dbraw/zinc/89/30/60/204893060.db2.gz UIRLCDNMNRICJY-UHFFFAOYSA-N 0 0 358.832 5.392 1 5 FKBFRN Cc1nn(-c2ccccc2)c2ncc3c(Cl)c4cc(C)ccc4nc3c12 ZINC000028975820 211502762 /nfs/dbraw/zinc/50/27/62/211502762.db2.gz CFSHETNQCWJHOF-UHFFFAOYSA-N 0 0 358.832 5.392 1 5 FKBFRN CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC)c4c21)C(=O)NC3 ZINC000029569917 204902876 /nfs/dbraw/zinc/90/28/76/204902876.db2.gz SBFVKANENMMCOE-UHFFFAOYSA-N 0 0 367.452 5.186 1 5 FKBFRN COc1ccccc1NCc1cc(=O)oc2cc3oc4ccccc4c3cc12 ZINC000035931283 208136737 /nfs/dbraw/zinc/13/67/37/208136737.db2.gz VVIKQVODDMCZOV-UHFFFAOYSA-N 0 0 371.392 5.313 1 5 FKBFRN COc1cc2c(c3nc4ccc5ccccc5c4c(OC)c13)C=CC(C)(C)O2 ZINC000038209003 208200586 /nfs/dbraw/zinc/20/05/86/208200586.db2.gz USHUVZJRNFSMPQ-UHFFFAOYSA-N 0 0 371.436 5.743 1 5 FKBFRN COc1cc2c(c3c1c(=O)c1ccc4ccccc4c1n3C)C=CC(C)(C)O2 ZINC000038267480 208200842 /nfs/dbraw/zinc/20/08/42/208200842.db2.gz HZDISVNGIHZSOR-UHFFFAOYSA-N 0 0 371.436 5.038 1 5 FKBFRN CC1(C)CCc2c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c3ccccc3c2O1 ZINC000039179367 205044498 /nfs/dbraw/zinc/04/44/98/205044498.db2.gz XJQANOXEXMZCLB-UHFFFAOYSA-N 0 0 373.412 5.395 1 5 FKBFRN COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)C=CC(C)(C)O2 ZINC000040564620 220910549 /nfs/dbraw/zinc/91/05/49/220910549.db2.gz AFDUZQMCEPLFAC-UHFFFAOYSA-N 0 0 371.436 5.038 1 5 FKBFRN Cc1cc(Sc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000040846257 205082948 /nfs/dbraw/zinc/08/29/48/205082948.db2.gz QEBIDPPNEFUJQD-UHFFFAOYSA-N 0 0 359.190 5.269 1 5 FKBFRN Cc1cc([N+](=O)[O-])c(Sc2cc(C)c(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000040848192 205083349 /nfs/dbraw/zinc/08/33/49/205083349.db2.gz WDBYEFALTAWFSU-UHFFFAOYSA-N 0 0 373.217 5.578 1 5 FKBFRN CCOc1cc(Cn2c3ccccc3c(=O)c3ccccc32)cc(OCC)c1 ZINC000040943431 208277036 /nfs/dbraw/zinc/27/70/36/208277036.db2.gz LVEWRZLGGTXJBD-UHFFFAOYSA-N 0 0 373.452 5.000 1 5 FKBFRN O=C(c1cc2c(ccc3ccccc32)oc1=O)c1ccccc1C(F)(F)F ZINC000040950199 208277446 /nfs/dbraw/zinc/27/74/46/208277446.db2.gz MLFBVJOBSNCHIY-UHFFFAOYSA-N 0 0 368.310 5.196 1 5 FKBFRN COc1cccc2c(=O)c3ccccc3n(CCCCOc3ccccc3)c12 ZINC000043022861 208301402 /nfs/dbraw/zinc/30/14/02/208301402.db2.gz BDAAWGVSAXUJHP-UHFFFAOYSA-N 0 0 373.452 5.023 1 5 FKBFRN Cc1c2[nH]c3cc(Cc4ccccc4)c(O)cc3c2c(C)c2cnccc12 ZINC000045210193 205117130 /nfs/dbraw/zinc/11/71/30/205117130.db2.gz SPYGFWIDPZNNNG-UHFFFAOYSA-N 0 0 352.437 5.783 1 5 FKBFRN CC(=O)c1ccc(Nc2c3c(nc4ccccc42)oc2ccccc23)cc1 ZINC000045288430 205119233 /nfs/dbraw/zinc/11/92/33/205119233.db2.gz FRLSEASONDEFOD-UHFFFAOYSA-N 0 0 352.393 6.080 1 5 FKBFRN CCc1cccc2c1ccc1c3occ(-c4ccc(OC)cc4)c3c(=O)oc12 ZINC000045358391 205121299 /nfs/dbraw/zinc/12/12/99/205121299.db2.gz MCHBMOBCDHJGLB-UHFFFAOYSA-N 0 0 370.404 5.930 1 5 FKBFRN Oc1ccc(CCNc2nc3ccc(F)cc3c3[nH]c4ccccc4c32)cc1 ZINC000045358684 211815834 /nfs/dbraw/zinc/81/58/34/211815834.db2.gz WXMRCIWKISHGRA-UHFFFAOYSA-N 0 0 371.415 5.369 1 5 FKBFRN CCCCCCc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000045374507 205121012 /nfs/dbraw/zinc/12/10/12/205121012.db2.gz MVVHROGXEBQAQX-UHFFFAOYSA-N 0 0 360.841 5.623 1 5 FKBFRN CCCCCCc1ccc(NC(=O)c2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000045386829 208334584 /nfs/dbraw/zinc/33/45/84/208334584.db2.gz ZNVFAIGALQROKS-UHFFFAOYSA-N 0 0 360.841 5.623 1 5 FKBFRN CCCCn1c2ccccc2c2cc3c(cc2c1=O)C(C)(C)CCC3(C)C ZINC000049069947 205168526 /nfs/dbraw/zinc/16/85/26/205168526.db2.gz FRAKLRVSJGUVFA-UHFFFAOYSA-N 0 0 361.529 6.304 1 5 FKBFRN COc1ccc2[nH]cc(-c3nc4ccccc4c4cc5ccccc5n43)c2c1 ZINC000049111447 221019685 /nfs/dbraw/zinc/01/96/85/221019685.db2.gz MXDYEFACQGZMIU-UHFFFAOYSA-N 0 0 363.420 5.798 1 5 FKBFRN c1c2ccccc2n2c1c1ccccc1nc2-c1ccc(-c2ccncc2)cc1 ZINC000049112638 205169814 /nfs/dbraw/zinc/16/98/14/205169814.db2.gz IFCMYMNJFGXONO-UHFFFAOYSA-N 0 0 371.443 6.370 1 5 FKBFRN CCCCn1c2cc3c(cc2c2ccccc2c1=O)C(C)(C)CCC3(C)C ZINC000049113055 211885432 /nfs/dbraw/zinc/88/54/32/211885432.db2.gz RABUNQZSAUTDKL-UHFFFAOYSA-N 0 0 361.529 6.304 1 5 FKBFRN O=c1cc(Nc2ccc(Br)cc2)c2ccc3ccccc3c2o1 ZINC000053244110 205192633 /nfs/dbraw/zinc/19/26/33/205192633.db2.gz GYDNTJLKGIPEFV-UHFFFAOYSA-N 0 0 366.214 5.452 1 5 FKBFRN CCCCCNc1nnc(NCCCCC)c2cc3ccccc3cc21 ZINC000053294923 205192432 /nfs/dbraw/zinc/19/24/32/205192432.db2.gz FORWCJLHTHCVTL-UHFFFAOYSA-N 0 0 350.510 5.987 1 5 FKBFRN O=c1cc(Nc2ccccc2Br)c2ccc3ccccc3c2o1 ZINC000053295551 518203214 /nfs/dbraw/zinc/20/32/14/518203214.db2.gz BLRQTFRKQKWEKS-UHFFFAOYSA-N 0 0 366.214 5.452 1 5 FKBFRN COc1ccc2nc3ccc(COC(=O)CC(C)C)cc3c(Cl)c2c1 ZINC000058582447 205277693 /nfs/dbraw/zinc/27/76/93/205277693.db2.gz OQVFFPHIRBWISU-UHFFFAOYSA-N 0 0 357.837 5.139 1 5 FKBFRN O=[N+]([O-])c1ccc(C(c2c[nH]c3ccccc32)c2c[nH]c3ccccc32)o1 ZINC000059116536 212014839 /nfs/dbraw/zinc/01/48/39/212014839.db2.gz YSNWZYCWQHYUNX-UHFFFAOYSA-N 0 0 357.369 5.331 1 5 FKBFRN O=c1c2ccccc2oc2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc21 ZINC000064491972 212038710 /nfs/dbraw/zinc/03/87/10/212038710.db2.gz NQWXEGZRMFZSTK-UHFFFAOYSA-N 0 0 364.400 5.986 1 5 FKBFRN O=c1cc(Cc2c3ccccc3nc3ccccc32)c2cc(Cl)ccc2o1 ZINC000064527821 208614899 /nfs/dbraw/zinc/61/48/99/208614899.db2.gz NVLQRQDZVLQPQU-UHFFFAOYSA-N 0 0 371.823 5.739 1 5 FKBFRN Cc1ccc2c(Cc3c4ccccc4nc4ccccc43)cc(=O)oc2c1 ZINC000064528210 208614071 /nfs/dbraw/zinc/61/40/71/208614071.db2.gz ZXYYWYGVDHFVRT-UHFFFAOYSA-N 0 0 351.405 5.394 1 5 FKBFRN Cc1ccc2oc(=O)cc(Cc3c4ccccc4nc4ccccc43)c2c1 ZINC000064539018 205300720 /nfs/dbraw/zinc/30/07/20/205300720.db2.gz GUYMSWVTTGMXPT-UHFFFAOYSA-N 0 0 351.405 5.394 1 5 FKBFRN O=c1cc(Cc2c3ccccc3nc3ccccc32)c2ccc(Cl)cc2o1 ZINC000064539019 205300800 /nfs/dbraw/zinc/30/08/00/205300800.db2.gz HLNORORASJARMS-UHFFFAOYSA-N 0 0 371.823 5.739 1 5 FKBFRN O=c1[nH]ccc2nc(Nc3c(Cl)cccc3Cl)c3ccc(F)cc3c12 ZINC000064548711 205300121 /nfs/dbraw/zinc/30/01/21/205300121.db2.gz ZGBZDEDHSMWXEG-UHFFFAOYSA-N 0 0 374.202 5.266 1 5 FKBFRN CC(=O)N1N=C(c2ccco2)C[C@H]1c1c2ccccc2cc2ccccc21 ZINC000066103012 221240994 /nfs/dbraw/zinc/24/09/94/221240994.db2.gz QARZDXARDIMXGB-NRFANRHFSA-N 0 0 354.409 5.284 1 5 FKBFRN CCc1ccc([C@@H](Nc2ccc(C)c([N+](=O)[O-])c2)[C@@H]2CCCCC2=O)cc1 ZINC000066262518 205365176 /nfs/dbraw/zinc/36/51/76/205365176.db2.gz WJZLDUFERLJEHF-DENIHFKCSA-N 0 0 366.461 5.378 1 5 FKBFRN CCc1ccc([C@H](Nc2ccc(C)c([N+](=O)[O-])c2)[C@H]2CCCCC2=O)cc1 ZINC000066262520 205366055 /nfs/dbraw/zinc/36/60/55/205366055.db2.gz WJZLDUFERLJEHF-UGKGYDQZSA-N 0 0 366.461 5.378 1 5 FKBFRN CCc1ccc([C@@H](Nc2ccc(C)c([N+](=O)[O-])c2)[C@H]2CCCCC2=O)cc1 ZINC000066262523 205365632 /nfs/dbraw/zinc/36/56/32/205365632.db2.gz WJZLDUFERLJEHF-SIKLNZKXSA-N 0 0 366.461 5.378 1 5 FKBFRN COc1cc2c(Cl)nc3c4ccccc4nc(Cl)c3c2cc1OC ZINC000066262670 221244282 /nfs/dbraw/zinc/24/42/82/221244282.db2.gz ZENBXYQUVGBMGM-UHFFFAOYSA-N 0 0 359.212 5.260 1 5 FKBFRN Clc1ccc([C@H]2CC(c3c4ccccc4cc4ccccc43)=NN2)cc1 ZINC000071315915 221340991 /nfs/dbraw/zinc/34/09/91/221340991.db2.gz CMPJCHPQDIBNCS-OAQYLSRUSA-N 0 0 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/nfs/dbraw/zinc/23/73/55/132237355.db2.gz PEBQNJLWWZIMGG-UHFFFAOYSA-N 0 0 373.887 5.368 1 5 FKBFRN Clc1ccccc1N1CCN(c2nc3ccccc3c3ccccc32)CC1 ZINC000103264632 132237433 /nfs/dbraw/zinc/23/74/33/132237433.db2.gz JFKPDVMEGOSVLL-UHFFFAOYSA-N 0 0 373.887 5.368 1 5 FKBFRN O=[N+]([O-])c1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 ZINC000103279072 222330441 /nfs/dbraw/zinc/33/04/41/222330441.db2.gz MRGKDXSUXZKKIU-UHFFFAOYSA-N 0 0 366.229 5.769 1 5 FKBFRN O=C(Nc1nc2c(ccc3ccccc23)s1)Nc1ccccc1[N+](=O)[O-] ZINC000103293632 222331823 /nfs/dbraw/zinc/33/18/23/222331823.db2.gz PBIIZYJLDGWPAS-UHFFFAOYSA-N 0 0 364.386 5.002 1 5 FKBFRN Cc1nc2c3ccccc3ccc2c2nc3c4ccccc4ccc3c(C)c12 ZINC000103299548 222333715 /nfs/dbraw/zinc/33/37/15/222333715.db2.gz LSNJQTOJPQWQPP-UHFFFAOYSA-N 0 0 358.444 6.859 1 5 FKBFRN O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)cc1 ZINC000103300937 222333361 /nfs/dbraw/zinc/33/33/61/222333361.db2.gz SHRSCPGVKMSERI-UHFFFAOYSA-N 0 0 361.188 5.102 1 5 FKBFRN O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)cc1 ZINC000103300969 222333685 /nfs/dbraw/zinc/33/36/85/222333685.db2.gz UDMOBMKMUWYXTL-UHFFFAOYSA-N 0 0 361.188 5.102 1 5 FKBFRN O=c1c2ccc3ccccc3c2oc(=S)n1-c1ccc(Cl)cc1Cl ZINC000169323638 222560861 /nfs/dbraw/zinc/56/08/61/222560861.db2.gz CUUNSZIKCMASEY-UHFFFAOYSA-N 0 0 374.248 5.773 1 5 FKBFRN CCNc1ccc2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1 ZINC000169331628 206251842 /nfs/dbraw/zinc/25/18/42/206251842.db2.gz RGYTVKKFBBKDEN-LHLOQNFPSA-N 0 0 366.424 5.145 1 5 FKBFRN O=C1Nc2cc(Cl)ccc2/C1=C\c1c2ccccc2cc2ccccc21 ZINC000169332137 222562906 /nfs/dbraw/zinc/56/29/06/222562906.db2.gz TWCOVQOFBRCYAL-FYJGNVAPSA-N 0 0 355.824 6.139 1 5 FKBFRN O=c1cc(-c2ccccc2)oc2c1cc(Br)c1ccccc12 ZINC000169337357 209520035 /nfs/dbraw/zinc/52/00/35/209520035.db2.gz LEQYCHQCEBBPRC-UHFFFAOYSA-N 0 0 351.199 5.376 1 5 FKBFRN CCCc1cc(=O)oc2c3cc([N+](=O)[O-])oc3cc(-c3ccc(F)cc3)c12 ZINC000169342972 209520686 /nfs/dbraw/zinc/52/06/86/209520686.db2.gz VVHCMHGUMLYVTN-UHFFFAOYSA-N 0 0 367.332 5.206 1 5 FKBFRN O=C(CCC[N@+]1([O-])CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000299853782 717181892 /nfs/dbraw/zinc/18/18/92/717181892.db2.gz PYOCZQLGNLJDON-DEOSSOPVSA-N 0 0 373.855 5.244 1 5 FKBFRN O=C(CCC[N@@+]1([O-])CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000299853783 717181786 /nfs/dbraw/zinc/18/17/86/717181786.db2.gz PYOCZQLGNLJDON-XMMPIXPASA-N 0 0 373.855 5.244 1 5 FKBFRN COc1ccc(-c2cc(Cl)cc3c(=O)c4ccccc4n(C)c23)cc1F ZINC000015935756 220172396 /nfs/dbraw/zinc/17/23/96/220172396.db2.gz ODNHMWXOVUUPOH-UHFFFAOYSA-N 0 0 367.807 5.160 3 5 FKBFRN