smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccccc1Cl)c1ccc(OC(=S)Nc2ccc(Br)cc2)cc1 ZINC000001429138 194119521 /nfs/dbraw/zinc/11/95/21/194119521.db2.gz SBIXZFQVTKLHKX-UHFFFAOYSA-N 0 2 461.768 6.131 40 0 JKABLN Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2cnc3ccccc32)c2ccccc2C)o1 ZINC000000922754 553857065 /nfs/dbraw/zinc/85/70/65/553857065.db2.gz FFEHJUMTHSKLDV-MUUNZHRXSA-N 0 2 484.600 5.470 40 0 JKABLN Oc1ccc2ccccc2c1/C=C/c1ccc2c(Br)cc(Br)c(O)c2n1 ZINC000003954103 554471636 /nfs/dbraw/zinc/47/16/36/554471636.db2.gz NGEIVDFIXGKIKP-SOFGYWHQSA-N 0 2 471.148 6.495 40 0 in-vitro JKABLN CCOC(=O)c1c[nH]c2cc3c(cnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1=O ZINC000005386767 554489314 /nfs/dbraw/zinc/48/93/14/554489314.db2.gz ALYUASWBIOCYFM-UHFFFAOYSA-N 0 2 499.570 5.895 40 0 JKABLN Brc1ccc(-c2csc(Nc3nc(-c4ccc(Br)cc4)cs3)n2)cc1 ZINC000013154298 555359965 /nfs/dbraw/zinc/35/99/65/555359965.db2.gz HTTGIQDIXOZYHY-UHFFFAOYSA-N 0 2 493.249 7.202 40 0 JKABLN O=S(=O)(Nc1ccccc1SCc1ccc(Cl)cc1)c1ccc(Br)s1 ZINC000013647342 555551669 /nfs/dbraw/zinc/55/16/69/555551669.db2.gz UNIPYKXQLOKALA-UHFFFAOYSA-N 0 2 474.854 6.257 40 0 JKABLN CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000009972486 555571940 /nfs/dbraw/zinc/57/19/40/555571940.db2.gz HFTCBYWJGHRUJH-NGPAHMQLSA-N 0 2 497.762 5.499 40 0 JKABLN O=S(=O)(Nc1ccccc1SCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl ZINC000010112682 555626021 /nfs/dbraw/zinc/62/60/21/555626021.db2.gz BFJRXYMHRGBBEJ-UHFFFAOYSA-N 0 2 458.819 6.740 40 0 JKABLN Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(Cl)c(O)c(Cl)c3)o2)cc1Cl ZINC000014270365 555762249 /nfs/dbraw/zinc/76/22/49/555762249.db2.gz OGKJQXWDHAZMLB-UHFFFAOYSA-N 0 2 455.750 6.048 40 0 JKABLN CCOc1cc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc(OCC)c1OCC ZINC000014270363 555762273 /nfs/dbraw/zinc/76/22/73/555762273.db2.gz OOJVZTIRPIFGFV-UHFFFAOYSA-N 0 2 473.378 5.022 40 0 JKABLN COc1c(Cc2ccccc2O)c(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1 ZINC000015122269 555878824 /nfs/dbraw/zinc/87/88/24/555878824.db2.gz KDEMELRYKGOXDL-UHFFFAOYSA-N 0 2 484.548 5.515 40 0 biogenic,in-vitro JKABLN O=C1c2ccccc2C(=O)N1Nc1nnc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000016491784 556140927 /nfs/dbraw/zinc/14/09/27/556140927.db2.gz PWAHZODSOOPXER-UHFFFAOYSA-N 0 2 468.516 6.101 40 0 JKABLN O=C1c2ccccc2C(=O)N1N=c1[nH]nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000016491784 556140930 /nfs/dbraw/zinc/14/09/30/556140930.db2.gz PWAHZODSOOPXER-UHFFFAOYSA-N 0 2 468.516 6.101 40 0 JKABLN O=C1O[C@](c2ccccc2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21 ZINC000016969479 556192162 /nfs/dbraw/zinc/19/21/62/556192162.db2.gz VPEHKIYQFVOKIE-HXUWFJFHSA-N 0 2 460.121 5.380 40 0 JKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000032119251 556426045 /nfs/dbraw/zinc/42/60/45/556426045.db2.gz GOLFVESDOJMWTI-UHFFFAOYSA-N 0 2 476.168 6.393 40 0 JKABLN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)cc1 ZINC000032594783 556449424 /nfs/dbraw/zinc/44/94/24/556449424.db2.gz DCLPVNIENUDJJE-NOZRDPDXSA-N 0 2 487.556 5.256 40 0 JKABLN CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=[NH+]CCc2cc(OC)c(OC)cc21 ZINC000252079205 560040784 /nfs/dbraw/zinc/04/07/84/560040784.db2.gz FBRKYRSUSJWLHH-DHTSOJEISA-N 0 2 478.633 5.102 40 0 biogenic,in-vitro JKABLN Cc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CC(C)(C)CC(=O)[O-])C=C3C)[nH+]c2c1 ZINC000072320925 560077142 /nfs/dbraw/zinc/07/71/42/560077142.db2.gz CBJNBVORXAPQRC-ACRUOGEOSA-N 0 2 453.627 5.276 40 0 biogenic,in-vitro JKABLN Cc1ccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CC(C)(C)CC(=O)[O-])C=C3C)[nH]c2c1 ZINC000072320925 560077144 /nfs/dbraw/zinc/07/71/44/560077144.db2.gz CBJNBVORXAPQRC-ACRUOGEOSA-N 0 2 453.627 5.276 40 0 biogenic,in-vitro JKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC ZINC000033385793 569625523 /nfs/dbraw/zinc/62/55/23/569625523.db2.gz LGVAJQNQDDWMQU-LDADJPATSA-N 0 2 456.926 5.733 40 0 JKABLN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000033508148 569627144 /nfs/dbraw/zinc/62/71/44/569627144.db2.gz XRGUXKUABCTJLM-KGENOOAVSA-N 0 2 470.481 5.038 40 0 JKABLN CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000033567179 569628075 /nfs/dbraw/zinc/62/80/75/569628075.db2.gz TYHYWOJLRCHSOC-RCCKNPSSSA-N 0 2 470.481 5.120 40 0 JKABLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OC(=O)c3ccco3)C2=O)c1 ZINC000033581896 569628251 /nfs/dbraw/zinc/62/82/51/569628251.db2.gz BIHQLGJWCQPERZ-ATVHPVEESA-N 0 2 495.285 5.076 40 0 JKABLN CCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000033663894 569630196 /nfs/dbraw/zinc/63/01/96/569630196.db2.gz SSHJHBRXFISUAZ-ATVHPVEESA-N 0 2 461.345 6.459 40 0 JKABLN CC[C@@H](C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC ZINC000033719055 569631926 /nfs/dbraw/zinc/63/19/26/569631926.db2.gz BRUDMQFWRSVSSV-NGWPFTMJSA-N 0 2 456.926 5.649 40 0 JKABLN COc1cc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O ZINC000035147367 569675921 /nfs/dbraw/zinc/67/59/21/569675921.db2.gz AASHPBRMAGGILL-XMMPIXPASA-N 0 2 490.357 5.612 40 0 JKABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OCC)c3ccccc32)sc2c1CCCC2 ZINC000072414580 569704009 /nfs/dbraw/zinc/70/40/09/569704009.db2.gz KOYNXFQBROEYCI-UHFFFAOYSA-N 0 2 459.589 5.156 40 0 JKABLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1 ZINC000100927475 569776152 /nfs/dbraw/zinc/77/61/52/569776152.db2.gz WIGPEUXUNPHFLE-ZVBBVAIHSA-N 0 2 464.569 5.465 40 0 JKABLN Cc1ccc(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)cc1C ZINC000103013137 569831735 /nfs/dbraw/zinc/83/17/35/569831735.db2.gz RFGJFIQFIVPWEU-LSYYVWMOSA-N 0 2 477.516 5.375 40 0 JKABLN Cc1ccc(CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3O)C2=O)cc1 ZINC000106704295 569854889 /nfs/dbraw/zinc/85/48/89/569854889.db2.gz KZUYAPBNORFPIY-QPEQYQDCSA-N 0 2 499.180 5.168 40 0 JKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 ZINC000106741510 569855381 /nfs/dbraw/zinc/85/53/81/569855381.db2.gz DVSHHHFKKHWLPU-CQPUUCJISA-N 0 2 458.706 5.318 40 0 JKABLN COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1Cl ZINC000108923897 569859817 /nfs/dbraw/zinc/85/98/17/569859817.db2.gz VMXHVEBZJNDBRF-UUASQNMZSA-N 0 2 487.748 5.036 40 0 JKABLN COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2cccc(OC)c2)ccc1Cl ZINC000222595266 569886611 /nfs/dbraw/zinc/88/66/11/569886611.db2.gz NOFYAOVGFRSBDK-UHFFFAOYSA-N 0 2 482.341 5.382 40 0 JKABLN CCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2O1 ZINC000225542278 570004207 /nfs/dbraw/zinc/00/42/07/570004207.db2.gz AMWJBBZZEFQMRT-HXUWFJFHSA-N 0 2 470.616 5.361 40 0 JKABLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000408870553 570059503 /nfs/dbraw/zinc/05/95/03/570059503.db2.gz GHMWLLQOIOEHGJ-NSIKDUERSA-N 0 2 491.274 5.393 40 0 JKABLN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1CCc1ccccc1 ZINC000409008531 570098762 /nfs/dbraw/zinc/09/87/62/570098762.db2.gz ZSOWNGTYXIKLSH-GDNBJRDFSA-N 0 2 483.181 5.196 40 0 JKABLN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(Cl)cc3Cl)sc1C2 ZINC000409054851 570111216 /nfs/dbraw/zinc/11/12/16/570111216.db2.gz VYQSJNOVHHEBHJ-UHFFFAOYSA-N 0 2 470.175 6.045 40 0 JKABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)Nc2ccc(C)c(C)c2)c1C ZINC000409115015 570133614 /nfs/dbraw/zinc/13/36/14/570133614.db2.gz JNUOSGCGSDGLRH-UHFFFAOYSA-N 0 2 486.615 5.212 40 0 JKABLN O=C([O-])CN(Cc1c(F)cccc1Cl)C(=O)CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000257284810 570134047 /nfs/dbraw/zinc/13/40/47/570134047.db2.gz PEKPKMMHURLLGK-UHFFFAOYSA-N 0 2 471.960 5.380 40 0 JKABLN O=C1S/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1CCCc1ccccc1 ZINC000409132487 570140726 /nfs/dbraw/zinc/14/07/26/570140726.db2.gz YDOURDYEFFPCDB-LFIBNONCSA-N 0 2 497.208 5.586 40 0 JKABLN Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2ccc(Br)cc2)c1-c1ccccc1 ZINC000020636418 195191694 /nfs/dbraw/zinc/19/16/94/195191694.db2.gz OFSCRDRYZLWWJR-UHFFFAOYSA-N 0 2 468.376 5.411 40 0 JKABLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1 ZINC000102835935 130319749 /nfs/dbraw/zinc/31/97/49/130319749.db2.gz MSEGNVWBYBIFCF-HHHXNRCGSA-N 0 2 480.568 5.176 40 0 JKABLN CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(C(=O)Nc2ccc(Br)cc2)nn1-c1ccccc1 ZINC000000630630 553717540 /nfs/dbraw/zinc/71/75/40/553717540.db2.gz RMXXFXRCDNUSBX-KOSHJBKYSA-N 0 2 450.380 6.062 40 0 JKABLN COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc1Br ZINC000000826422 553788307 /nfs/dbraw/zinc/78/83/07/553788307.db2.gz MWBOKPRMYKJIPY-UHFFFAOYSA-N 0 2 451.320 6.135 40 0 JKABLN O=C(CCCc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001098002 553906954 /nfs/dbraw/zinc/90/69/54/553906954.db2.gz YAXGYXOKSIIWCK-UHFFFAOYSA-N 0 2 470.403 5.212 40 0 JKABLN CC(=O)c1ccc(NC(=S)Oc2cccc(C(=O)Nc3cccc(Br)c3)c2)cc1 ZINC000001435561 553971691 /nfs/dbraw/zinc/97/16/91/553971691.db2.gz YORSSVVHTZFAHO-UHFFFAOYSA-N 0 2 469.360 5.680 40 0 JKABLN CC(=O)c1ccc(NC(=S)Oc2ccc(C(=O)Nc3cccc(Br)c3)cc2)cc1 ZINC000003112495 554426383 /nfs/dbraw/zinc/42/63/83/554426383.db2.gz NHQVLCCYEVKBBZ-UHFFFAOYSA-N 0 2 469.360 5.680 40 0 JKABLN O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013677979 555569171 /nfs/dbraw/zinc/56/91/71/555569171.db2.gz QHRMWUIIVBJACS-UHFFFAOYSA-N 0 2 461.779 5.761 40 0 JKABLN C[C@@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000012383381 555971610 /nfs/dbraw/zinc/97/16/10/555971610.db2.gz FHUXCSWUJDKAFP-RTOPAQNCSA-N 0 2 463.327 5.470 40 0 JKABLN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1NCc1ccccc1Cl ZINC000016757336 556157763 /nfs/dbraw/zinc/15/77/63/556157763.db2.gz CPQPWPJJUBPGMJ-UHFFFAOYSA-N 0 2 456.930 5.144 40 0 JKABLN O=C(COc1ccc(Cl)cc1Cl)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116371 556423300 /nfs/dbraw/zinc/42/33/00/556423300.db2.gz FSEBHSIAOSDROQ-UHFFFAOYSA-N 0 2 469.944 5.242 40 0 JKABLN COc1cc2ccccc2cc1C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116409 556423309 /nfs/dbraw/zinc/42/33/09/556423309.db2.gz BFRFKTURHZRTMX-UHFFFAOYSA-N 0 2 451.114 5.331 40 0 JKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc2c(Br)cccc12 ZINC000032118894 556425651 /nfs/dbraw/zinc/42/56/51/556425651.db2.gz LMWZJLAVKQYBFK-UHFFFAOYSA-N 0 2 470.175 5.742 40 0 JKABLN CC1=C[C@@H](CNC(=O)CC2(CC(=O)[O-])CCCC2)[C@H](C(C)C)C[C@H]1Cc1[nH+]c2ccccc2n1C ZINC000072320934 560077110 /nfs/dbraw/zinc/07/71/10/560077110.db2.gz YMRPSGLKDQJZBD-VABKMULXSA-N 0 2 479.665 5.512 40 0 biogenic,in-vitro JKABLN COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CC4(CC(=O)[O-])CCCC4)C=C3C)[nH+]c2c1 ZINC000072321017 560077757 /nfs/dbraw/zinc/07/77/57/560077757.db2.gz MTOMSZJVJGJEDF-FUDKSRODSA-N 0 2 495.664 5.510 40 0 biogenic,in-vitro JKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCCC)c(OCC)c3)C2=O)cc1OC ZINC000033410832 569625972 /nfs/dbraw/zinc/62/59/72/569625972.db2.gz ZGNVSISCUVIULQ-HMMYKYKNSA-N 0 2 496.560 5.568 40 0 JKABLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C1=O ZINC000033412443 569626010 /nfs/dbraw/zinc/62/60/10/569626010.db2.gz DKCIAHUQWZRFSZ-SWEABUAFSA-N 0 2 456.926 5.595 40 0 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CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000034869313 569668310 /nfs/dbraw/zinc/66/83/10/569668310.db2.gz SODVCMDBMHFOMQ-PXLXIMEGSA-N 0 2 484.508 5.428 40 0 JKABLN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000035393545 569687271 /nfs/dbraw/zinc/68/72/71/569687271.db2.gz DFUPVZNEDFEVJN-RCCKNPSSSA-N 0 2 484.508 5.428 40 0 JKABLN O=C(c1cccs1)[C@@H](C(=O)C(F)(F)F)[C@@H](Nc1ccc2ccccc2c1)c1ccc(F)cc1 ZINC000100538423 569764060 /nfs/dbraw/zinc/76/40/60/569764060.db2.gz DSGZHIFRJJOMHW-VXKWHMMOSA-N 0 2 471.475 6.824 40 0 JKABLN O=C(Nc1ccc(Cl)cc1)C(=O)C(=C(O)c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000100933215 569776428 /nfs/dbraw/zinc/77/64/28/569776428.db2.gz PJCDYMUBQHQELO-SANMLTNESA-N 0 2 467.952 6.179 40 0 JKABLN Cc1cc(C)c(N2C(=O)[C@@H]3[C@H](c4cccc5ccccc54)N(c4ccccc4)O[C@@H]3C2=O)c(C)c1 ZINC000100949531 569777711 /nfs/dbraw/zinc/77/77/11/569777711.db2.gz WHEUFGRVKOTSBF-PKXQUSJVSA-N 0 2 462.549 5.816 40 0 JKABLN 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569941637 /nfs/dbraw/zinc/94/16/37/569941637.db2.gz NYTORAZYMHXMMG-UHFFFAOYSA-N 0 2 473.978 5.829 40 0 JKABLN COc1cc2c(cc1OC)-n1cccc1[C@H](c1ccc(NS(=O)(=O)c3cccs3)cc1)CC2=O ZINC000225382648 569994153 /nfs/dbraw/zinc/99/41/53/569994153.db2.gz DJRISQIUARIKPV-SFHVURJKSA-N 0 2 494.594 5.075 40 0 JKABLN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1c1cccc(Cl)c1 ZINC000408726340 570028112 /nfs/dbraw/zinc/02/81/12/570028112.db2.gz LPDAJFCPOJGKNR-MLPAPPSSSA-N 0 2 489.572 5.812 40 0 JKABLN CCCCCCn1[nH]c(C)c(C(c2c(C)[nH]n(CCCCCC)c2=O)c2ccc(O)cc2)c1=O ZINC000245380319 570067422 /nfs/dbraw/zinc/06/74/22/570067422.db2.gz WGRPQWDPSDPYEV-QEIWAGNOSA-N 0 2 468.642 5.305 40 0 JKABLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1 ZINC000248129409 570074849 /nfs/dbraw/zinc/07/48/49/570074849.db2.gz WIGPEUXUNPHFLE-UQWUFBTJSA-N 0 2 464.569 5.465 40 0 JKABLN O=c1[nH]c(-c2cc(Br)c(O)c(Br)c2)nc2sc3c(c21)CCCCCC3 ZINC000408985303 570092114 /nfs/dbraw/zinc/09/21/14/570092114.db2.gz 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DHRCMLRHOPEMPL-RCCKNPSSSA-N 0 2 484.508 5.428 40 0 JKABLN Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)c2)cc1C ZINC000033792671 569635225 /nfs/dbraw/zinc/63/52/25/569635225.db2.gz MMMMIOAQAFIXEG-BUVRLJJBSA-N 0 2 497.551 5.444 40 0 JKABLN CCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC ZINC000034689971 569645746 /nfs/dbraw/zinc/64/57/46/569645746.db2.gz IUCRIRYBXSLRJT-CPNJWEJPSA-N 0 2 470.953 6.123 40 0 JKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000034721101 569652437 /nfs/dbraw/zinc/65/24/37/569652437.db2.gz SZECOOHQRQLOMV-GDNBJRDFSA-N 0 2 463.317 5.688 40 0 JKABLN O=C(Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1 ZINC000034766609 569658550 /nfs/dbraw/zinc/65/85/50/569658550.db2.gz BVDCGIQNIUOKRW-RGEXLXHISA-N 0 2 491.297 5.175 40 0 JKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC ZINC000034834376 569664787 /nfs/dbraw/zinc/66/47/87/569664787.db2.gz XPIFOXXMEUXZST-LGMDPLHJSA-N 0 2 456.926 5.733 40 0 JKABLN 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CCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000035352237 569681844 /nfs/dbraw/zinc/68/18/44/569681844.db2.gz AUXOJKRTKSSCJW-RGEXLXHISA-N 0 2 470.953 6.205 40 0 JKABLN O=C(c1cccs1)[C@H](C(=O)C(F)(F)F)[C@@H](Nc1ccc2ccccc2c1)c1ccc(F)cc1 ZINC000100538429 569764050 /nfs/dbraw/zinc/76/40/50/569764050.db2.gz DSGZHIFRJJOMHW-YADHBBJMSA-N 0 2 471.475 6.824 40 0 JKABLN Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@H]2ON1c1ccccc1 ZINC000101250783 569788083 /nfs/dbraw/zinc/78/80/83/569788083.db2.gz XTKLUZXLKMVELW-KCHLEUMXSA-N 0 2 460.533 5.713 40 0 JKABLN Cc1ccc(C)c(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c1 ZINC000102941061 569829622 /nfs/dbraw/zinc/82/96/22/569829622.db2.gz KDVUAQJLFSKMCS-LBNVMWSVSA-N 0 2 477.516 5.375 40 0 JKABLN Cc1ccc(C)c(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1 ZINC000102941059 569829633 /nfs/dbraw/zinc/82/96/33/569829633.db2.gz KDVUAQJLFSKMCS-NAKRPHOHSA-N 0 2 477.516 5.375 40 0 JKABLN CC(=O)c1cccc(Nc2nc(-c3sc(NS(=O)(=O)c4ccccc4)nc3C)cs2)c1 ZINC000040556495 569830245 /nfs/dbraw/zinc/83/02/45/569830245.db2.gz STLJANLNALCLCI-UHFFFAOYSA-N 0 2 470.601 5.322 40 0 JKABLN Cc1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1-c1csc(NC(=O)c2ccccc2)n1 ZINC000040556519 569830269 /nfs/dbraw/zinc/83/02/69/569830269.db2.gz KXJILDMPXSORJP-UHFFFAOYSA-N 0 2 491.019 5.282 40 0 JKABLN Cc1nc(Nc2ccccc2Cl)sc1C(=O)C=C(O)C(=O)Nc1c(Cl)cccc1Cl ZINC000102977589 569830379 /nfs/dbraw/zinc/83/03/79/569830379.db2.gz FOEIRCFSFRBNNM-UHFFFAOYSA-N 0 2 482.776 5.936 40 0 JKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(Br)cc1 ZINC000106725099 569855175 /nfs/dbraw/zinc/85/51/75/569855175.db2.gz ANLBZXMXPFNHCY-AUWJEWJLSA-N 0 2 459.148 5.698 40 0 JKABLN Cc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)cc1 ZINC000216255127 569878009 /nfs/dbraw/zinc/87/80/09/569878009.db2.gz ORLBIDFUGLPOEV-XMMPIXPASA-N 0 2 462.596 5.377 40 0 JKABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1SCc1ccc(Cl)cc1 ZINC000222759215 569890447 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COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(Br)ccc2OC)cc1 ZINC000224951056 569964626 /nfs/dbraw/zinc/96/46/26/569964626.db2.gz WQGQBFJFJCJVHL-UHFFFAOYSA-N 0 2 498.782 5.713 40 0 JKABLN O=S(=O)(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Br)s1 ZINC000408620072 569977609 /nfs/dbraw/zinc/97/76/09/569977609.db2.gz MSZAFFKVOCNNSO-UHFFFAOYSA-N 0 2 452.439 5.779 40 0 JKABLN CCC1(CC)C[C@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2O1 ZINC000225542298 570004200 /nfs/dbraw/zinc/00/42/00/570004200.db2.gz AMWJBBZZEFQMRT-FQEVSTJZSA-N 0 2 470.616 5.361 40 0 JKABLN O=C([O-])c1cnc([C@H]2CCCC[N@@H+]2Cc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 ZINC000257232174 570117659 /nfs/dbraw/zinc/11/76/59/570117659.db2.gz GJSIFZGEEMFNSU-HSZRJFAPSA-N 0 2 453.945 5.480 40 0 JKABLN O=C([O-])c1cnc([C@H]2CCCC[N@H+]2Cc2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 ZINC000257232174 570117660 /nfs/dbraw/zinc/11/76/60/570117660.db2.gz GJSIFZGEEMFNSU-HSZRJFAPSA-N 0 2 453.945 5.480 40 0 JKABLN O=C([O-])CCN(CCc1cccc(Cl)c1)C(=O)CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000257246925 570122184 /nfs/dbraw/zinc/12/21/84/570122184.db2.gz IWPBYDUJWLXEBJ-UHFFFAOYSA-N 0 2 482.024 5.674 40 0 JKABLN O=C([O-])CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000257316250 570143314 /nfs/dbraw/zinc/14/33/14/570143314.db2.gz VEUJRNTZWXREQL-UHFFFAOYSA-N 0 2 487.522 5.606 40 0 JKABLN O=C1S/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1CC1CCCCC1 ZINC000409141039 570144558 /nfs/dbraw/zinc/14/45/58/570144558.db2.gz TVHUVNDKTAUPAZ-RIYZIHGNSA-N 0 2 475.202 5.534 40 0 JKABLN CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)c1 ZINC000409166337 570153425 /nfs/dbraw/zinc/15/34/25/570153425.db2.gz DBZNMCYIPQLAEZ-CHHVJCJISA-N 0 2 469.371 5.096 40 0 JKABLN O=c1[nH]c2ccccc2c(O)c1C(c1ccc(Cl)c(Cl)c1)c1c(O)c2ccccc2[nH]c1=O ZINC000021123087 195279686 /nfs/dbraw/zinc/27/96/86/195279686.db2.gz ISJSMHOGZWTFJR-UHFFFAOYSA-N 0 2 479.319 5.268 40 0 JKABLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl ZINC000102835684 130319834 /nfs/dbraw/zinc/31/98/34/130319834.db2.gz JADYWUBJFIEWTI-MHZLTWQESA-N 0 2 499.014 6.124 40 0 JKABLN CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(Br)s3)c2)cc1 ZINC000020488678 519022149 /nfs/dbraw/zinc/02/21/49/519022149.db2.gz JYSLMZINJWRINH-UHFFFAOYSA-N 0 2 493.448 5.861 40 0 JKABLN COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000020456361 525349366 /nfs/dbraw/zinc/34/93/66/525349366.db2.gz YAQCBVVSZCEEAC-NRFANRHFSA-N 0 2 458.605 5.075 40 0 JKABLN O=C(c1cc(S(=O)(=O)Nc2ccccc2)c2ccccc2c1O)N(c1ccccc1)c1ccccc1 ZINC000002505885 554230626 /nfs/dbraw/zinc/23/06/26/554230626.db2.gz SCQALXDTYPWHNP-UHFFFAOYSA-N 0 2 494.572 6.325 40 0 JKABLN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013682221 555575574 /nfs/dbraw/zinc/57/55/74/555575574.db2.gz MYRGTGMYVHBJFW-UHFFFAOYSA-N 0 2 450.541 5.594 40 0 JKABLN Cc1ccc(C(=O)[C@@H](C)[C@H]2c3cc(Br)ccc3OC(=O)[C@@H]2C(=O)c2ccccc2)cc1 ZINC000015306243 555895006 /nfs/dbraw/zinc/89/50/06/555895006.db2.gz WFAVJZATFYOORT-GMWOSMDTSA-N 0 2 477.354 5.778 40 0 JKABLN Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116558 556424266 /nfs/dbraw/zinc/42/42/66/556424266.db2.gz HARZBDKYGXZXQK-UHFFFAOYSA-N 0 2 457.162 5.367 40 0 JKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1sc2ccccc2c1Cl ZINC000032116566 556424300 /nfs/dbraw/zinc/42/43/00/556424300.db2.gz RYVULPJNFYMVFO-UHFFFAOYSA-N 0 2 461.562 6.038 40 0 JKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(COc2ccccc2)c1 ZINC000032116594 556424483 /nfs/dbraw/zinc/42/44/83/556424483.db2.gz MKNGHNGTHRHBLF-UHFFFAOYSA-N 0 2 477.152 5.749 40 0 JKABLN O=C(COc1cccc2ccccc21)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116637 556424502 /nfs/dbraw/zinc/42/45/02/556424502.db2.gz ZEHYDSZJPZTERG-UHFFFAOYSA-N 0 2 451.114 5.088 40 0 JKABLN O=C(COc1ccc(C2CCCCC2)cc1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000032119080 556426006 /nfs/dbraw/zinc/42/60/06/556426006.db2.gz OUPIJHZQEJELJX-UHFFFAOYSA-N 0 2 453.391 5.639 40 0 JKABLN CC1=C[C@@H](CNC(=O)CC2(CC(=O)[O-])CCCC2)[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000072320929 560077163 /nfs/dbraw/zinc/07/71/63/560077163.db2.gz HEECRNAFWPZGGI-ONTIZHBOSA-N 0 2 483.628 5.641 40 0 biogenic,in-vitro JKABLN CC1=C[C@@H](CNC(=O)CC2(CC(=O)[O-])CCCC2)[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000072320911 560077897 /nfs/dbraw/zinc/07/78/97/560077897.db2.gz LNMGTPBFSWSSCH-FKBYEOEOSA-N 0 2 465.638 5.501 40 0 biogenic,in-vitro JKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCCC)c(OC)c3)C2=O)cc1OC ZINC000033406960 569625981 /nfs/dbraw/zinc/62/59/81/569625981.db2.gz ALYYLONSTCWIPR-RGEXLXHISA-N 0 2 482.533 5.178 40 0 JKABLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C1=O ZINC000033412445 569626000 /nfs/dbraw/zinc/62/60/00/569626000.db2.gz DKCIAHUQWZRFSZ-MPMPPSQCSA-N 0 2 456.926 5.595 40 0 JKABLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc5ccccc54)cc3)C2=O)cc1 ZINC000033527392 569627281 /nfs/dbraw/zinc/62/72/81/569627281.db2.gz ZIWWCZAYZYLVHW-YZSQISJMSA-N 0 2 478.504 5.934 40 0 JKABLN CCCCCCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000033614245 569628731 /nfs/dbraw/zinc/62/87/31/569628731.db2.gz XBARWCGWJBBGNQ-HKWRFOASSA-N 0 2 484.936 5.592 40 0 JKABLN CCCCOc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000033626104 569629111 /nfs/dbraw/zinc/62/91/11/569629111.db2.gz OCLHVFSMULOXMN-GZTJUZNOSA-N 0 2 491.769 6.097 40 0 JKABLN Cc1ccc(C(=O)Oc2ccccc2C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000033663080 569630232 /nfs/dbraw/zinc/63/02/32/569630232.db2.gz AEGYDZUPBUBCBO-MOSHPQCFSA-N 0 2 494.425 5.740 40 0 JKABLN CCCCCCOc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000033763899 569633969 /nfs/dbraw/zinc/63/39/69/569633969.db2.gz WQROKFUIBGSGMX-RGEXLXHISA-N 0 2 487.350 5.621 40 0 JKABLN CCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000034745696 569655555 /nfs/dbraw/zinc/65/55/55/569655555.db2.gz GPTZAEUIURHGGI-PDGQHHTCSA-N 0 2 491.371 6.468 40 0 JKABLN CC[C@H](C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1OC ZINC000034763862 569658149 /nfs/dbraw/zinc/65/81/49/569658149.db2.gz NODPQVGIEWDIED-NGPAHMQLSA-N 0 2 497.762 6.339 40 0 JKABLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O[C@@H](C)CC)c(OC)c3)C2=O)cc1 ZINC000034839338 569666705 /nfs/dbraw/zinc/66/67/05/569666705.db2.gz IDKCGQIELURGMT-BGARDKSCSA-N 0 2 472.925 5.431 40 0 JKABLN CCOC(=O)c1c(NS(=O)(=O)c2cc(C(C)C)c(C)cc2OC)sc2c1CCCC2 ZINC000072414578 569704016 /nfs/dbraw/zinc/70/40/16/569704016.db2.gz YFHOHSCPNVFNBE-UHFFFAOYSA-N 0 2 451.610 5.045 40 0 JKABLN COc1c(=O)cc2oc(-c3cc(CC=C(C)C)c(O)c(CC=C(C)C)c3)c(OC)c(O)c-2c1O ZINC000084713610 569709616 /nfs/dbraw/zinc/70/96/16/569709616.db2.gz OAZONEZZBRWOEP-UHFFFAOYSA-N 0 2 466.530 5.611 40 0 biogenic JKABLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1 ZINC000100927474 569776145 /nfs/dbraw/zinc/77/61/45/569776145.db2.gz WIGPEUXUNPHFLE-UIOOFZCWSA-N 0 2 464.569 5.465 40 0 JKABLN Cc1ccc(C)c(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1 ZINC000102941057 569829624 /nfs/dbraw/zinc/82/96/24/569829624.db2.gz KDVUAQJLFSKMCS-LSYYVWMOSA-N 0 2 477.516 5.375 40 0 JKABLN CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000105518541 569853104 /nfs/dbraw/zinc/85/31/04/569853104.db2.gz OGWMAUSLAKEAAU-CLJLJLNGSA-N 0 2 480.568 5.247 40 0 JKABLN Cc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)cc1 ZINC000216255080 569877974 /nfs/dbraw/zinc/87/79/74/569877974.db2.gz ORLBIDFUGLPOEV-DEOSSOPVSA-N 0 2 462.596 5.377 40 0 JKABLN CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 ZINC000223080977 569898881 /nfs/dbraw/zinc/89/88/81/569898881.db2.gz ZJCKRZBGLPWAOL-QFIPXVFZSA-N 0 2 454.617 5.309 40 0 JKABLN COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1cc(Br)ccc1OC ZINC000224623799 569951308 /nfs/dbraw/zinc/95/13/08/569951308.db2.gz NPCLEHCRKPMZIV-UHFFFAOYSA-N 0 2 498.782 5.713 40 0 JKABLN COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(Br)ccc2OC)c1 ZINC000224996927 569968150 /nfs/dbraw/zinc/96/81/50/569968150.db2.gz GKNYKISZNYCWNA-UHFFFAOYSA-N 0 2 498.782 5.713 40 0 JKABLN O=C(NN1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O)c1ccc(Cl)cc1Cl ZINC000408650287 569993666 /nfs/dbraw/zinc/99/36/66/569993666.db2.gz MGGCRXQKOVLQDG-UHFFFAOYSA-N 0 2 472.926 5.548 40 0 JKABLN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000408727609 570028429 /nfs/dbraw/zinc/02/84/29/570028429.db2.gz QYMBJGHRUIIQHL-QPEQYQDCSA-N 0 2 489.572 5.812 40 0 JKABLN CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1 ZINC000408779849 570041199 /nfs/dbraw/zinc/04/11/99/570041199.db2.gz MCDVMNFSSJCEGS-YHTSIIMFSA-N 0 2 484.213 5.079 40 0 JKABLN CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1 ZINC000408779848 570041207 /nfs/dbraw/zinc/04/12/07/570041207.db2.gz MCDVMNFSSJCEGS-IDGGIGOKSA-N 0 2 484.213 5.079 40 0 JKABLN CC(C)Oc1ccccc1CN(CC(=O)[O-])C(=O)CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000257232296 570117657 /nfs/dbraw/zinc/11/76/57/570117657.db2.gz GKGOKMAJQJIDPH-UHFFFAOYSA-N 0 2 477.605 5.375 40 0 JKABLN Cc1cc(OC[C@@]2(O)CCC[N@@H+](Cc3cccc(OCCCn4cc[nH+]c4)c3)C2)cc(C)c1Cl ZINC000257246652 570122029 /nfs/dbraw/zinc/12/20/29/570122029.db2.gz IVCZCYCUQNEOTO-HHHXNRCGSA-N 0 2 484.040 5.028 40 0 JKABLN O=C([O-])c1cnc([C@H]2CCCC[N@@H+]2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1 ZINC000257276806 570131577 /nfs/dbraw/zinc/13/15/77/570131577.db2.gz NVEWWKMDVCFMKH-HSZRJFAPSA-N 0 2 453.945 5.480 40 0 JKABLN O=C([O-])c1cnc([C@H]2CCCC[N@H+]2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1 ZINC000257276806 570131579 /nfs/dbraw/zinc/13/15/79/570131579.db2.gz NVEWWKMDVCFMKH-HSZRJFAPSA-N 0 2 453.945 5.480 40 0 JKABLN O=C([O-])c1cnc([C@@H]2CCCC[N@@H+]2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1 ZINC000257276807 570131631 /nfs/dbraw/zinc/13/16/31/570131631.db2.gz NVEWWKMDVCFMKH-QHCPKHFHSA-N 0 2 453.945 5.480 40 0 JKABLN O=C([O-])c1cnc([C@@H]2CCCC[N@H+]2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1 ZINC000257276807 570131633 /nfs/dbraw/zinc/13/16/33/570131633.db2.gz NVEWWKMDVCFMKH-QHCPKHFHSA-N 0 2 453.945 5.480 40 0 JKABLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1cccc(Cl)c1 ZINC000409165890 570153251 /nfs/dbraw/zinc/15/32/51/570153251.db2.gz BLMGOYXAUYPRTR-NSIKDUERSA-N 0 2 457.722 5.027 40 0 JKABLN O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccccc1Cl ZINC000409227860 570176437 /nfs/dbraw/zinc/17/64/37/570176437.db2.gz SDWMGHHZTAIXFQ-VGOFMYFVSA-N 0 2 457.722 5.027 40 0 JKABLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl ZINC000102835681 130319778 /nfs/dbraw/zinc/31/97/78/130319778.db2.gz JADYWUBJFIEWTI-HHHXNRCGSA-N 0 2 499.014 6.124 40 0 JKABLN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)[nH]c2=O)cc1 ZINC000016777499 519009550 /nfs/dbraw/zinc/00/95/50/519009550.db2.gz QIIXQVXGFUZWBH-UHFFFAOYSA-N 0 2 463.390 5.579 40 0 JKABLN O=C(CSc1nnc(C=Cc2ccccc2)c(=O)[nH]1)Nc1ccc(Oc2ccccc2)cc1 ZINC000016806901 527082243 /nfs/dbraw/zinc/08/22/43/527082243.db2.gz LNAPPXBVXBAEAA-LFIBNONCSA-N 0 2 456.527 5.271 40 0 JKABLN O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2ccc(Br)cc2)N1c1cccc(C(F)(F)F)c1 ZINC000006446774 554540927 /nfs/dbraw/zinc/54/09/27/554540927.db2.gz QBEINMLQNLURTK-JOCHJYFZSA-N 0 2 498.302 6.608 40 0 JKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000008892781 554781247 /nfs/dbraw/zinc/78/12/47/554781247.db2.gz UDAZDJCCRMCZIH-UHFFFAOYSA-N 0 2 476.168 6.393 40 0 JKABLN Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@@H]3C2=O)c(C)c1 ZINC000009075722 554886972 /nfs/dbraw/zinc/88/69/72/554886972.db2.gz WHEUFGRVKOTSBF-ITHJLQSDSA-N 0 2 462.549 5.816 40 0 JKABLN CCc1nn2cc(C(=O)c3cc(Br)ccc3O)cnc2c1-c1ccc(Cl)cc1 ZINC000013563999 555498968 /nfs/dbraw/zinc/49/89/68/555498968.db2.gz OJWGINKQACWFOD-UHFFFAOYSA-N 0 2 456.727 5.311 40 0 JKABLN CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000009972484 555571901 /nfs/dbraw/zinc/57/19/01/555571901.db2.gz HFTCBYWJGHRUJH-LLUUXILJSA-N 0 2 497.762 5.499 40 0 JKABLN CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC ZINC000009972807 555572883 /nfs/dbraw/zinc/57/28/83/555572883.db2.gz UZFDMQNJILGOKH-KAQJVSAMSA-N 0 2 497.762 5.499 40 0 JKABLN CC1(C)Nc2ccccc2-c2c(=S)n(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)sc21 ZINC000015087238 555875538 /nfs/dbraw/zinc/87/55/38/555875538.db2.gz VLZIDSUZYJPCGY-UHFFFAOYSA-N 0 2 486.669 5.853 40 0 JKABLN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000028066354 556315617 /nfs/dbraw/zinc/31/56/17/556315617.db2.gz VNUOXKWLIPTHOT-DQEYMECFSA-N 0 2 498.608 5.182 40 0 JKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cc(Br)ccc1Cl ZINC000032119003 556426048 /nfs/dbraw/zinc/42/60/48/556426048.db2.gz SLJIDJQCSXDQIC-UHFFFAOYSA-N 0 2 454.560 5.242 40 0 JKABLN CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000072320930 560077170 /nfs/dbraw/zinc/07/71/70/560077170.db2.gz APFVYYDBOQNHOE-BJLQDIEVSA-N 0 2 457.590 5.106 40 0 biogenic,in-vitro JKABLN O=C(Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1 ZINC000033492750 569626975 /nfs/dbraw/zinc/62/69/75/569626975.db2.gz DOIYCYUROYALPP-UYRXBGFRSA-N 0 2 481.291 5.719 40 0 JKABLN O=C(COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1)Nc1ccccc1F ZINC000033659762 569630026 /nfs/dbraw/zinc/63/00/26/569630026.db2.gz SYMGRFDAXIXGKT-XDHOZWIPSA-N 0 2 493.878 5.003 40 0 JKABLN CCCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000033783110 569634752 /nfs/dbraw/zinc/63/47/52/569634752.db2.gz FCEKYZFPYLPERC-YVLHZVERSA-N 0 2 487.350 5.370 40 0 JKABLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1Sc1ccccc1 ZINC000033912718 569637495 /nfs/dbraw/zinc/63/74/95/569637495.db2.gz NSVHGCPFPRESIW-UHFFFAOYSA-N 0 2 450.379 5.410 40 0 JKABLN CC[C@@H](C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1OC ZINC000034763855 569658066 /nfs/dbraw/zinc/65/80/66/569658066.db2.gz NODPQVGIEWDIED-LLUUXILJSA-N 0 2 497.762 6.339 40 0 JKABLN O=C(COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl)Nc1ccc(F)cc1 ZINC000035202686 569678267 /nfs/dbraw/zinc/67/82/67/569678267.db2.gz QLELETNKXXHGOX-UNOMPAQXSA-N 0 2 493.878 5.003 40 0 JKABLN O=C(c1cccs1)[C@@H](C(=O)C(F)(F)F)[C@H](Nc1ccc2ccccc2c1)c1ccc(F)cc1 ZINC000100538426 569764086 /nfs/dbraw/zinc/76/40/86/569764086.db2.gz DSGZHIFRJJOMHW-FCHUYYIVSA-N 0 2 471.475 6.824 40 0 JKABLN CCc1nc2c(cc(-c3cn4c([nH+]3)CCCC4)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000150340377 569867999 /nfs/dbraw/zinc/86/79/99/569867999.db2.gz SOYCBUUKISWFER-UHFFFAOYSA-N 0 2 490.607 6.520 40 0 in-man JKABLN CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 ZINC000223080916 569898864 /nfs/dbraw/zinc/89/88/64/569898864.db2.gz ZJCKRZBGLPWAOL-JOCHJYFZSA-N 0 2 454.617 5.309 40 0 JKABLN COc1cc2c(cc1OC)-n1cccc1[C@@H](c1ccc(NS(=O)(=O)c3cccs3)cc1)CC2=O ZINC000225382616 569994129 /nfs/dbraw/zinc/99/41/29/569994129.db2.gz DJRISQIUARIKPV-GOSISDBHSA-N 0 2 494.594 5.075 40 0 JKABLN O=c1[nH]c(-c2cc(Br)cc(Br)c2O)nc2sc3c(c21)CCCC3 ZINC000408735224 570030081 /nfs/dbraw/zinc/03/00/81/570030081.db2.gz OTGORNHNCIXZQS-UHFFFAOYSA-N 0 2 456.159 5.173 40 0 JKABLN O=c1[nH]c(-c2cc(Br)c(O)c(Br)c2)nc2sc3c(c21)CCCC3 ZINC000408735640 570030230 /nfs/dbraw/zinc/03/02/30/570030230.db2.gz VLDZFBSDGHJODL-UHFFFAOYSA-N 0 2 456.159 5.173 40 0 JKABLN O=c1[nH]c(-c2cc(Br)c(O)c(Br)c2)nc2sc3c(c21)CCCCC3 ZINC000408986699 570092527 /nfs/dbraw/zinc/09/25/27/570092527.db2.gz DAJKDSJTPMQLLA-UHFFFAOYSA-N 0 2 470.186 5.563 40 0 JKABLN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccccc1Cl ZINC000409061149 570114372 /nfs/dbraw/zinc/11/43/72/570114372.db2.gz WGEHWRZMRFIBAE-QPEQYQDCSA-N 0 2 489.572 5.812 40 0 JKABLN CCOC(=O)c1sc(NS(=O)(=O)c2cccc3cccc(Cl)c32)c(C(=O)OCC)c1C ZINC000409118179 570134829 /nfs/dbraw/zinc/13/48/29/570134829.db2.gz NJMDCWCIPRAAAL-UHFFFAOYSA-N 0 2 481.979 5.017 40 0 JKABLN O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000409172730 570155488 /nfs/dbraw/zinc/15/54/88/570155488.db2.gz HLNLNSCYDKEITH-UHFFFAOYSA-N 0 2 488.443 5.123 40 0 JKABLN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409180961 570159071 /nfs/dbraw/zinc/15/90/71/570159071.db2.gz ZRQFIOLWXSGPLB-UHFFFAOYSA-N 0 2 485.414 5.212 40 0 JKABLN Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)ccc1C(C)C ZINC000328990917 570180750 /nfs/dbraw/zinc/18/07/50/570180750.db2.gz IPZDGPXSEUDPQM-UHFFFAOYSA-N 0 2 460.456 5.714 40 0 JKABLN