smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2[nH]c(=S)n(Cc3ccc4c(c3)OCO4)c(=O)c2cc1OC ZINC000002194788 204028856 /nfs/dbraw/zinc/02/88/56/204028856.db2.gz ZYKYOXKWKCZXHJ-UHFFFAOYSA-N 0 2 372.402 2.853 50 0 FFAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COCC(F)(F)F ZINC000003013663 204073274 /nfs/dbraw/zinc/07/32/74/204073274.db2.gz ROVUMDZPGHDPPQ-CMPLNLGQSA-N 0 2 351.346 2.562 50 0 FFAALN Cc1nccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1 ZINC000004756607 204161942 /nfs/dbraw/zinc/16/19/42/204161942.db2.gz OUVLITFUIHZNCY-UHFFFAOYSA-N 0 2 368.418 2.838 50 0 FFAALN CCNc1nc([N-]c2nc(C)c(C(=O)OCC)s2)nc(NC(C)C)[nH+]1 ZINC000005709048 204221566 /nfs/dbraw/zinc/22/15/66/204221566.db2.gz GKKUEHGDFWZACS-UHFFFAOYSA-N 0 2 365.463 2.809 50 0 FFAALN O=c1c2ccc(C(F)(F)F)cc2[nH]c(=S)n1CCCN1CCOCC1 ZINC000007988178 204313388 /nfs/dbraw/zinc/31/33/88/204313388.db2.gz CGFVYTVWDSSQAC-UHFFFAOYSA-N 0 2 373.400 2.800 50 0 FFAALN Cc1ccc(F)cc1S(=O)(=O)Nc1ccn(CCc2ccccn2)n1 ZINC000057784631 205243823 /nfs/dbraw/zinc/24/38/23/205243823.db2.gz MIIDXHXOOCIAJJ-UHFFFAOYSA-N 0 2 360.414 2.769 50 0 FFAALN CCOc1ccccc1NS(=O)(=O)c1c(C)nc2sc(CC)nn21 ZINC000065183776 205322228 /nfs/dbraw/zinc/32/22/28/205322228.db2.gz MXKVBXANBZYCJU-UHFFFAOYSA-N 0 2 366.468 2.861 50 0 FFAALN CCc1nn2c(nc(C)c2S(=O)(=O)Nc2cccc(C(C)=O)c2)s1 ZINC000065183764 205322252 /nfs/dbraw/zinc/32/22/52/205322252.db2.gz MBOQKHMANLUDNZ-UHFFFAOYSA-N 0 2 364.452 2.665 50 0 FFAALN COc1ccc(NC(=O)Cn2[nH]c(-c3ccc(F)cc3)cc2=O)c(C)c1 ZINC000065133012 205319678 /nfs/dbraw/zinc/31/96/78/205319678.db2.gz LIPNCDJMWHYRPB-UHFFFAOYSA-N 0 2 355.369 2.938 50 0 FFAALN O=C([O-])[C@H](c1ccc(Cl)c(F)c1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000095383102 205745321 /nfs/dbraw/zinc/74/53/21/205745321.db2.gz MLFWOEVTMLFYQT-KRWDZBQOSA-N 0 2 363.820 2.818 50 0 FFAALN COc1ccccc1CCNC(=O)Cc1csc(Nc2ncccn2)n1 ZINC000049029388 206085509 /nfs/dbraw/zinc/08/55/09/206085509.db2.gz QQDGLPJLUNXJPM-UHFFFAOYSA-N 0 2 369.450 2.587 50 0 FFAALN COc1cc(NS(=O)(=O)c2ccc(C)s2)ccc1N1CCCC1=O ZINC000005329404 206194807 /nfs/dbraw/zinc/19/48/07/206194807.db2.gz YGOWPFYZVHWPAM-UHFFFAOYSA-N 0 2 366.464 2.993 50 0 FFAALN CCOc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)N2CCOCC2)cc1 ZINC000022626649 206388112 /nfs/dbraw/zinc/38/81/12/206388112.db2.gz FQNMWHYCTWMIET-HNNXBMFYSA-N 0 2 374.466 2.625 50 0 FFAALN C[C@@H](C(=O)N(C)C)S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000278624545 256332541 /nfs/dbraw/zinc/33/25/41/256332541.db2.gz SSNOIPKGWIZGKH-ZETCQYMHSA-N 0 2 358.769 2.577 50 0 FFAALN Cc1nc(N2CCC(Oc3ccc4c(c3)CCC4)(C(=O)[O-])CC2)cc[nH+]1 ZINC000082091326 132193752 /nfs/dbraw/zinc/19/37/52/132193752.db2.gz SEEFHPJPGBFYAH-UHFFFAOYSA-N 0 2 353.422 2.776 50 0 FFAALN CCCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(C[C@H]1CCCO1)c2=O ZINC000002970803 263327443 /nfs/dbraw/zinc/32/74/43/263327443.db2.gz KQHZRLWSXLBHJM-CYBMUJFWSA-N 0 2 361.467 2.768 50 0 FFAALN CC(C)n1ncc2cc(NS(=O)(=O)c3cccc4nsnc43)cnc21 ZINC000032098005 506231604 /nfs/dbraw/zinc/23/16/04/506231604.db2.gz YXKAKCHHMPVUOQ-UHFFFAOYSA-N 0 2 374.451 2.818 50 0 FFAALN CCc1nnc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1 ZINC000001047742 506246289 /nfs/dbraw/zinc/24/62/89/506246289.db2.gz ZTJPSGLGESZROP-UHFFFAOYSA-N 0 2 353.347 2.800 50 0 FFAALN O=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)NCc1ccc(F)cc1 ZINC000034768583 506370420 /nfs/dbraw/zinc/37/04/20/506370420.db2.gz FTMSLXVFMVZZND-UHFFFAOYSA-N 0 2 370.359 2.771 50 0 FFAALN Cc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034768702 506370499 /nfs/dbraw/zinc/37/04/99/506370499.db2.gz BUUJLSQANIXTSB-UHFFFAOYSA-N 0 2 362.433 2.844 50 0 FFAALN CC(Nc1ccc(N(C)C)cc1)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000009013834 506678361 /nfs/dbraw/zinc/67/83/61/506678361.db2.gz HKRWYLDXYLEKNN-GHRIWEEISA-N 0 2 364.405 2.722 50 0 FFAALN Cc1cccc(OCC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c1C ZINC000012765573 506897304 /nfs/dbraw/zinc/89/73/04/506897304.db2.gz PJBINYMCIIMGLC-UHFFFAOYSA-N 0 2 357.435 2.639 50 0 FFAALN Cc1ccc(C=Cc2n[nH]c(SCC(=O)NC(=O)c3ccccc3)n2)o1 ZINC000012983484 506921942 /nfs/dbraw/zinc/92/19/42/506921942.db2.gz GMLYAVSJUPJVPV-MDZDMXLPSA-N 0 2 368.418 2.925 50 0 FFAALN Cc1cccn2c(CNCc3nc(-c4ccc(C(=O)[O-])cc4)no3)c[nH+]c12 ZINC000067973616 507072588 /nfs/dbraw/zinc/07/25/88/507072588.db2.gz ZJPVDAFNZNCILR-UHFFFAOYSA-N 0 2 363.377 2.681 50 0 FFAALN Cc1cc(=O)n2nc(CN(C(=O)c3ccccc3)c3ccccc3)[nH]c2n1 ZINC000021796035 507269527 /nfs/dbraw/zinc/26/95/27/507269527.db2.gz GCAIOXOUMOLPPQ-UHFFFAOYSA-N 0 2 359.389 2.573 50 0 FFAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3cc[nH]n3)oc2C)c1 ZINC000075518915 508113282 /nfs/dbraw/zinc/11/32/82/508113282.db2.gz WVXBFZZLRAROMF-UHFFFAOYSA-N 0 2 363.395 2.796 50 0 FFAALN COCCN1CC[NH+]([C@@H](C(=O)[O-])c2cccc3c4ccccc4oc32)CC1 ZINC000095363728 508176831 /nfs/dbraw/zinc/17/68/31/508176831.db2.gz LMSXUIPOSAQCEY-LJQANCHMSA-N 0 2 368.433 2.976 50 0 FFAALN CC(C)Oc1ccc([C@H](C(=O)[O-])N2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000095384681 508182299 /nfs/dbraw/zinc/18/22/99/508182299.db2.gz LZSAZTPCPNZQNR-HXUWFJFHSA-N 0 2 369.465 2.812 50 0 FFAALN Cc1oc(-c2cccc(C)c2)nc1CN1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-] ZINC000095509935 508192768 /nfs/dbraw/zinc/19/27/68/508192768.db2.gz HOJZRZOIBKINQS-QGZVFWFLSA-N 0 2 352.394 2.693 50 0 FFAALN Cc1oc(-c2cccc(C)c2)nc1CN1Cc2[nH]c[nH+]c2C[C@@H]1C(=O)[O-] ZINC000095509935 508192772 /nfs/dbraw/zinc/19/27/72/508192772.db2.gz HOJZRZOIBKINQS-QGZVFWFLSA-N 0 2 352.394 2.693 50 0 FFAALN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1C(=O)c1ccc(-c2ccccc2Cl)o1 ZINC000095520336 508194813 /nfs/dbraw/zinc/19/48/13/508194813.db2.gz YKPBQUHOGQKDED-AWEZNQCLSA-N 0 2 371.780 2.975 50 0 FFAALN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1C(=O)c1ccc(-c2ccccc2Cl)o1 ZINC000095520336 508194815 /nfs/dbraw/zinc/19/48/15/508194815.db2.gz YKPBQUHOGQKDED-AWEZNQCLSA-N 0 2 371.780 2.975 50 0 FFAALN O=S(=O)(Nc1ncn(-c2ccccc2)n1)c1cnc2ccc(F)cc2c1 ZINC000225696119 509384594 /nfs/dbraw/zinc/38/45/94/509384594.db2.gz HWBPRQUEXXSLEE-UHFFFAOYSA-N 0 2 369.381 2.755 50 0 FFAALN O=C1CCCc2cc(S(=O)(=O)Nc3nnc(C(F)F)s3)ccc21 ZINC000294929017 511223946 /nfs/dbraw/zinc/22/39/46/511223946.db2.gz CUUREAHHAGXYJH-UHFFFAOYSA-N 0 2 359.379 2.796 50 0 FFAALN CCc1cc(-c2ccc(C(=O)N[C@@H](C)c3n[nH]c(=N)s3)cc2)nc(C)n1 ZINC000534655096 517985038 /nfs/dbraw/zinc/98/50/38/517985038.db2.gz RWERARCRHSYVEI-JTQLQIEISA-N 0 2 368.466 2.939 50 0 FFAALN CCC[C@@H](C)c1cc(NS(=O)(=O)c2ccc(C(=O)OC)cc2)[nH]n1 ZINC000079106546 520675524 /nfs/dbraw/zinc/67/55/24/520675524.db2.gz YTPZLAWYBHBNNF-LLVKDONJSA-N 0 2 351.428 2.901 50 0 FFAALN CCCC(=O)N(Cc1nn2c(nc(C)cc2=O)[nH]1)c1ccc(Cl)cc1 ZINC000101582833 570860023 /nfs/dbraw/zinc/86/00/23/570860023.db2.gz LNFJCGWZAUDUED-UHFFFAOYSA-N 0 2 359.817 2.713 50 0 FFAALN CC[C@@H](C)c1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c1=O ZINC000016662323 727826655 /nfs/dbraw/zinc/82/66/55/727826655.db2.gz MFKZMGCCXBXAMI-SNVBAGLBSA-N 0 2 363.439 2.728 50 0 FFAALN CCn1cc(S(=O)(=O)Nc2cnn(Cc3ccccc3Cl)c2)cn1 ZINC000002804684 204060122 /nfs/dbraw/zinc/06/01/22/204060122.db2.gz VXUCEYRQYGVALK-UHFFFAOYSA-N 0 2 365.846 2.602 50 0 FFAALN COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000006186236 204239833 /nfs/dbraw/zinc/23/98/33/204239833.db2.gz ITSMCNDSUAYVRM-UHFFFAOYSA-N 0 2 374.340 2.872 50 0 FFAALN CC[C@@H](C)N(C(=O)CS(=O)(=O)c1nc2ccccc2[nH]1)[C@@H](C)CC ZINC000040152113 205060559 /nfs/dbraw/zinc/06/05/59/205060559.db2.gz AQDJYRVBSYEDHY-BETUJISGSA-N 0 2 351.472 2.762 50 0 FFAALN Cn1c(=O)sc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc21 ZINC000046017804 205128786 /nfs/dbraw/zinc/12/87/86/205128786.db2.gz WBAFKJXHXOPJNM-UHFFFAOYSA-N 0 2 356.375 2.679 50 0 FFAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2-n2cccn2)c1 ZINC000048355289 205161527 /nfs/dbraw/zinc/16/15/27/205161527.db2.gz ZEJWOYXHHJOIKH-UHFFFAOYSA-N 0 2 359.407 2.690 50 0 FFAALN O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1c[nH]c2ncccc12 ZINC000058162672 205251840 /nfs/dbraw/zinc/25/18/40/205251840.db2.gz FHMKYYJQBJVJAV-UHFFFAOYSA-N 0 2 374.813 2.598 50 0 FFAALN Cc1ccccc1NS(=O)(=O)c1cc(-c2ccc(=O)n(C)n2)cs1 ZINC000065128887 205317815 /nfs/dbraw/zinc/31/78/15/205317815.db2.gz JTNOEOBGQGUEOL-UHFFFAOYSA-N 0 2 361.448 2.618 50 0 FFAALN O=C([O-])[C@H]1CCC[N@@H+]1CC(=O)N[C@@H](Cc1ccccc1)c1ccccc1 ZINC000238093794 206113559 /nfs/dbraw/zinc/11/35/59/206113559.db2.gz CGYIKPPFNADDOF-RBUKOAKNSA-N 0 2 352.434 2.636 50 0 FFAALN O=C([O-])[C@H]1CCC[N@H+]1CC(=O)N[C@@H](Cc1ccccc1)c1ccccc1 ZINC000238093794 206113564 /nfs/dbraw/zinc/11/35/64/206113564.db2.gz CGYIKPPFNADDOF-RBUKOAKNSA-N 0 2 352.434 2.636 50 0 FFAALN COCCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(C1CCCC1)c2=O ZINC000002971722 206157969 /nfs/dbraw/zinc/15/79/69/206157969.db2.gz YWHDRDQGHOSUFC-UHFFFAOYSA-N 0 2 361.467 2.567 50 0 FFAALN CCOc1ccccc1NS(=O)(=O)c1cc(NC(C)=O)ccc1OC ZINC000016147658 206318756 /nfs/dbraw/zinc/31/87/56/206318756.db2.gz BWPAHJRKNJUEFQ-UHFFFAOYSA-N 0 2 364.423 2.853 50 0 FFAALN O=C([O-])[C@H](c1ccc2c(c1)OCCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000095374965 132209102 /nfs/dbraw/zinc/20/91/02/132209102.db2.gz UDAQMLZHUIBJOT-IBGZPJMESA-N 0 2 372.396 2.545 50 0 FFAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3ncon3)cc2)c1 ZINC000001037987 506245831 /nfs/dbraw/zinc/24/58/31/506245831.db2.gz BQGUPZVPCJLYET-UHFFFAOYSA-N 0 2 361.379 2.555 50 0 FFAALN Cc1cc2[nH+]cn([C@@H]3CC(=O)N(c4ccc(C(=O)[O-])cc4)C3=O)c2cc1C ZINC000001101436 506248029 /nfs/dbraw/zinc/24/80/29/506248029.db2.gz IGWXTXWMPLNGBU-QGZVFWFLSA-N 0 2 363.373 2.856 50 0 FFAALN O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2ccno2)s1 ZINC000012340452 506853421 /nfs/dbraw/zinc/85/34/21/506853421.db2.gz JCPNMONQASWSHW-UHFFFAOYSA-N 0 2 364.404 2.975 50 0 FFAALN COc1ccccc1N1C(=O)NC(=O)C(=C(C)Nc2ccc(F)cc2)C1=O ZINC000016994403 507111687 /nfs/dbraw/zinc/11/16/87/507111687.db2.gz ONPZPLUACFKGBM-WJDWOHSUSA-N 0 2 369.352 2.803 50 0 FFAALN O=C([O-])C1(n2cc[nH+]c2)CCN(C(=O)c2ccc3sccc3c2)CC1 ZINC000072457299 507793681 /nfs/dbraw/zinc/79/36/81/507793681.db2.gz SVKNYWIEOQYKAL-UHFFFAOYSA-N 0 2 355.419 2.814 50 0 FFAALN Cc1ccc(OC2(C(=O)[O-])CCN(C(=O)C[C@H]3C=CCC3)CC2)c(C)[nH+]1 ZINC000072481225 507797606 /nfs/dbraw/zinc/79/76/06/507797606.db2.gz LMKJMQGRNALTNM-INIZCTEOSA-N 0 2 358.438 2.879 50 0 FFAALN O=S(=O)(Nc1ccc2c(c1)OCCO2)c1c(Cl)ccnc1Cl ZINC000095452397 508186071 /nfs/dbraw/zinc/18/60/71/508186071.db2.gz MEFHCKQOBRZNKJ-UHFFFAOYSA-N 0 2 361.206 2.960 50 0 FFAALN Cc1cc2nc(C[N@H+]3CCC[C@H]3c3nc4ccccc4n3C)cc(=O)n2[n-]1 ZINC000077420733 508314502 /nfs/dbraw/zinc/31/45/02/508314502.db2.gz ZUUPYBVQSPUBKX-KRWDZBQOSA-N 0 2 362.437 2.555 50 0 FFAALN Cc1cc2nc(C[N@@H+]3CCC[C@H]3c3nc4ccccc4n3C)cc(=O)n2[n-]1 ZINC000077420733 508314505 /nfs/dbraw/zinc/31/45/05/508314505.db2.gz ZUUPYBVQSPUBKX-KRWDZBQOSA-N 0 2 362.437 2.555 50 0 FFAALN O=S(=O)(C[C@H]1CCCCO1)Nc1ccccc1-c1n[nH]c(C2CC2)n1 ZINC000150840966 508905522 /nfs/dbraw/zinc/90/55/22/508905522.db2.gz PTYQCNQQNIHQFR-CYBMUJFWSA-N 0 2 362.455 2.660 50 0 FFAALN O=C([O-])c1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000263414475 510695408 /nfs/dbraw/zinc/69/54/08/510695408.db2.gz JOZBSVAWJQDWIF-UHFFFAOYSA-N 0 2 358.825 2.996 50 0 FFAALN Cc1csc(-c2cc(S(=O)(=O)Nc3cccc(C)n3)c(C)n2C)n1 ZINC000065008958 571134184 /nfs/dbraw/zinc/13/41/84/571134184.db2.gz NODIHJUYWBVZMB-UHFFFAOYSA-N 0 2 362.480 3.270 50 0 FFAALN Cc1noc(C)c1S(=O)(=O)Nc1cnn(Cc2cccc(Cl)c2)c1 ZINC000002792061 204058380 /nfs/dbraw/zinc/05/83/80/204058380.db2.gz ALZDYUPCEKZPTP-UHFFFAOYSA-N 0 2 366.830 2.990 50 0 FFAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cnn(Cc2ccccc2Cl)c1 ZINC000002805045 204059438 /nfs/dbraw/zinc/05/94/38/204059438.db2.gz PBFXJMYGLJSFKW-UHFFFAOYSA-N 0 2 365.846 2.726 50 0 FFAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1 ZINC000002804928 204059643 /nfs/dbraw/zinc/05/96/43/204059643.db2.gz OJAQDIAUZLTKRG-UHFFFAOYSA-N 0 2 365.846 2.726 50 0 FFAALN Cc1ccc(-n2nnnc2SCc2nc(=O)c3sccc3[nH]2)c(C)c1 ZINC000004407457 204139021 /nfs/dbraw/zinc/13/90/21/204139021.db2.gz MWQPUXUPERCQOO-UHFFFAOYSA-N 0 2 370.463 2.869 50 0 FFAALN Cc1noc(C)c1C(=O)Nn1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000006690899 204260354 /nfs/dbraw/zinc/26/03/54/204260354.db2.gz YIRLMHUOIIAANU-UHFFFAOYSA-N 0 2 358.423 2.634 50 0 FFAALN COc1cc(S(=O)(=O)Nc2cccnc2)c(OC)cc1Br ZINC000006706909 204262378 /nfs/dbraw/zinc/26/23/78/204262378.db2.gz PQFJADGTMJOMLH-UHFFFAOYSA-N 0 2 373.228 2.662 50 0 FFAALN CCC(=O)N1CCc2sc(S(=O)(=O)Nc3ccc(F)cc3)cc2C1 ZINC000065196159 205323402 /nfs/dbraw/zinc/32/34/02/205323402.db2.gz SZEMRYQIYHHIGF-UHFFFAOYSA-N 0 2 368.455 2.983 50 0 FFAALN COc1ccc(Br)cc1S(=O)(=O)Nc1c(C)nn(C)c1C ZINC000006975332 206242929 /nfs/dbraw/zinc/24/29/29/206242929.db2.gz MXYZZJSPRXWEOV-UHFFFAOYSA-N 0 2 374.260 2.609 50 0 FFAALN CCn1c(=O)c2ccc(C(=O)NCCc3ccccc3)cc2[nH]c1=S ZINC000017357637 206323506 /nfs/dbraw/zinc/32/35/06/206323506.db2.gz READAFMCFLBVED-UHFFFAOYSA-N 0 2 353.447 2.678 50 0 FFAALN CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(F)c1)N1CCOCC1)S2 ZINC000022854215 206393397 /nfs/dbraw/zinc/39/33/97/206393397.db2.gz IDMMTUKCLBRQCP-CQSZACIVSA-N 0 2 362.430 2.620 50 0 FFAALN C[C@H]1CN(c2ccc(NC(=O)c3ccc4[nH]nnc4c3)cc2)C[C@H](C)O1 ZINC000058216728 136131043 /nfs/dbraw/zinc/13/10/43/136131043.db2.gz GOPBCJRYLAZBED-STQMWFEESA-N 0 2 351.410 2.824 50 0 FFAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1 ZINC000000792546 506231147 /nfs/dbraw/zinc/23/11/47/506231147.db2.gz WFXYSAFJJJISBJ-UHFFFAOYSA-N 0 2 368.484 2.886 50 0 FFAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)nc(C)n1 ZINC000001299185 506258455 /nfs/dbraw/zinc/25/84/55/506258455.db2.gz VNRCJQACNSCQTJ-UHFFFAOYSA-N 0 2 372.406 2.740 50 0 FFAALN CN(Cc1ccccc1)C(=O)CCc1nnc(-c2cccc(F)c2)[nH]c1=O ZINC000034768580 506370092 /nfs/dbraw/zinc/37/00/92/506370092.db2.gz CIUWIMHPNQCJTN-UHFFFAOYSA-N 0 2 366.396 2.975 50 0 FFAALN O=C(CCc1nnc(-c2ccccc2)[nH]c1=O)NCc1ccc(F)cc1 ZINC000034767678 506370462 /nfs/dbraw/zinc/37/04/62/506370462.db2.gz KHSGRKHOUAUNSD-UHFFFAOYSA-N 0 2 352.369 2.632 50 0 FFAALN O=C(Nc1ccccc1CN1C(=O)CCC1=O)c1c(O)cc(F)cc1F ZINC000066054021 506419449 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509384483 /nfs/dbraw/zinc/38/44/83/509384483.db2.gz PZXWZMWRLPRGIO-UHFFFAOYSA-N 0 2 355.297 2.955 50 0 FFAALN C[C@H]1Cc2cc(S(=O)(=O)Nc3nnc(CC4CCCC4)o3)ccc2O1 ZINC000194901629 510583252 /nfs/dbraw/zinc/58/32/52/510583252.db2.gz UXWIIWNZBTYLNX-NSHDSACASA-N 0 2 363.439 2.927 50 0 FFAALN C[C@@H](NC(=O)CSc1nc(=O)cc(O)n1C1CCCC1)c1ccco1 ZINC000102288772 570830359 /nfs/dbraw/zinc/83/03/59/570830359.db2.gz WLRPVJWSCJXXLC-LLVKDONJSA-N 0 2 363.439 2.627 50 0 FFAALN O=C([O-])c1ccc[nH+]c1N1CCO[C@H](c2cccc(OC(F)F)c2)C1 ZINC000647451745 730743532 /nfs/dbraw/zinc/74/35/32/730743532.db2.gz GGQMUVDWNBAMEJ-AWEZNQCLSA-N 0 2 350.321 2.959 50 0 FFAALN O=C([O-])c1ccccc1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000004990749 975541499 /nfs/dbraw/zinc/54/14/99/975541499.db2.gz URLQRALSKKXTKO-RMKNXTFCSA-N 0 2 350.418 2.856 50 0 FFAALN Cc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)o1 ZINC000004101965 204120636 /nfs/dbraw/zinc/12/06/36/204120636.db2.gz NICRJXXZPLAFMD-SUNKGSAMSA-N 0 2 374.340 2.753 50 0 FFAALN 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JAJBQNCVBZDYHQ-UHFFFAOYSA-N 0 2 361.448 2.793 50 0 FFAALN CSc1cccc(NS(=O)(=O)c2c(C)nc3sc(C)nn32)c1 ZINC000065183622 205322155 /nfs/dbraw/zinc/32/21/55/205322155.db2.gz XJVVAFNGMBTIMQ-UHFFFAOYSA-N 0 2 354.482 2.930 50 0 FFAALN O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1cccs1 ZINC000004270268 206173292 /nfs/dbraw/zinc/17/32/92/206173292.db2.gz BBMPWMZNDHWAGI-UHFFFAOYSA-N 0 2 357.420 2.654 50 0 FFAALN CCOC(=O)c1ccc(S(=O)(=O)Nc2ccsc2C(=O)OC)cc1 ZINC000007230202 206244437 /nfs/dbraw/zinc/24/44/37/206244437.db2.gz RZIOOBUXKGATDE-UHFFFAOYSA-N 0 2 369.420 2.512 50 0 FFAALN CC(=O)Nc1ncc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)s1 ZINC000012379808 206290826 /nfs/dbraw/zinc/29/08/26/206290826.db2.gz QLKVTGQGDRAYCK-UHFFFAOYSA-N 0 2 365.358 2.921 50 0 FFAALN CC1CC[NH+](c2ccc(NS(=O)(=O)c3c[nH]c(C(=O)[O-])c3)cc2)CC1 ZINC000071844466 136141257 /nfs/dbraw/zinc/14/12/57/136141257.db2.gz PFCWVNWBKQNZHX-UHFFFAOYSA-N 0 2 363.439 2.750 50 0 FFAALN CSc1nc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)nn1C ZINC000001023945 506244236 /nfs/dbraw/zinc/24/42/36/506244236.db2.gz FUTNMQPJCMSDAL-UHFFFAOYSA-N 0 2 367.283 2.953 50 0 FFAALN CC(=O)c1c(C)[nH]c(C(O)=CS(=O)(=O)Cc2ccccc2F)c1C ZINC000040156618 506475797 /nfs/dbraw/zinc/47/57/97/506475797.db2.gz FGGFOGPQHXCRKT-UHFFFAOYSA-N 0 2 351.399 2.771 50 0 FFAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)NCCc1ccc(F)cc1 ZINC000032794770 506295784 /nfs/dbraw/zinc/29/57/84/506295784.db2.gz NPNWXFLZDNHQCQ-UHFFFAOYSA-N 0 2 360.414 2.508 50 0 FFAALN Cn1cc[nH+]c1[C@H](NC(=O)Cc1ccccc1C(=O)[O-])c1ccc(F)cc1 ZINC000040158778 506477863 /nfs/dbraw/zinc/47/78/63/506477863.db2.gz PJROEYNGAMOLKM-GOSISDBHSA-N 0 2 367.380 2.706 50 0 FFAALN CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(C(C)C)c1=O ZINC000009042440 506680221 /nfs/dbraw/zinc/68/02/21/506680221.db2.gz GNLQNDLTPGVJGS-KRWDZBQOSA-N 0 2 368.437 2.684 50 0 biogenic FFAALN CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(C(C)C)c1=O ZINC000009042440 506680226 /nfs/dbraw/zinc/68/02/26/506680226.db2.gz GNLQNDLTPGVJGS-KRWDZBQOSA-N 0 2 368.437 2.684 50 0 biogenic FFAALN Cc1nnc(SCC(=O)Nc2ccccc2Oc2ccccc2)[nH]c1=O ZINC000012555189 506878331 /nfs/dbraw/zinc/87/83/31/506878331.db2.gz PUDCSRAUUUUMIX-UHFFFAOYSA-N 0 2 368.418 2.996 50 0 FFAALN O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc2[nH]nnc2c1 ZINC000021527550 507257627 /nfs/dbraw/zinc/25/76/27/507257627.db2.gz OTUIBNYEGLGJGZ-UHFFFAOYSA-N 0 2 353.363 2.591 50 0 FFAALN Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Cl)c1)N1CCOCC1)S2 ZINC000023157755 507335837 /nfs/dbraw/zinc/33/58/37/507335837.db2.gz JAELKPWETXHFKH-ZDUSSCGKSA-N 0 2 364.858 2.880 50 0 FFAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)CCC(=O)c1ccccc1 ZINC000028969990 507752289 /nfs/dbraw/zinc/75/22/89/507752289.db2.gz KSBGHGGNWGGIIX-UHFFFAOYSA-N 0 2 355.419 2.606 50 0 FFAALN Cc1cc(N2CCn3nc(CCC(=O)[O-])cc3C2)nc(-c2ccccc2)[nH+]1 ZINC000072469303 507794438 /nfs/dbraw/zinc/79/44/38/507794438.db2.gz LAPPMUUTMYEMBJ-UHFFFAOYSA-N 0 2 363.421 2.686 50 0 FFAALN Cc1ccc2[nH]c([C@@H](C)NC(=O)c3cnc(-c4ccccn4)[nH]c3=O)nc2c1 ZINC000091624591 507997003 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COC(=O)c1nc(NC(=O)c2[nH]nc3c2COc2ccccc2-3)sc1C ZINC000096232697 508211886 /nfs/dbraw/zinc/21/18/86/508211886.db2.gz BPCPTWXKCZXLCP-UHFFFAOYSA-N 0 2 370.390 2.773 50 0 FFAALN CC(C)C(=O)c1c2ccccc2n(C(=O)NC(=O)c2ccccc2)c1O ZINC000101173047 508240767 /nfs/dbraw/zinc/24/07/67/508240767.db2.gz DLODQFZMFNLOGX-MRXNPFEDSA-N 0 2 350.374 2.892 50 0 FFAALN O=C(CSc1nc(=O)cc(O)n1C1CCCC1)NC1CCCCCC1 ZINC000102137607 508267993 /nfs/dbraw/zinc/26/79/93/508267993.db2.gz JYGUAQICOBCOBD-UHFFFAOYSA-N 0 2 365.499 2.995 50 0 FFAALN COc1cccc([C@@H](C)[NH+]2CCN(C(=O)c3ccc(C(=O)[O-])cc3)CC2)c1 ZINC000575045895 519471008 /nfs/dbraw/zinc/47/10/08/519471008.db2.gz XCLSIULJDMSZJQ-OAHLLOKOSA-N 0 2 368.433 2.912 50 0 FFAALN CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc(O)c(C(=O)OC)c2)[nH]n1 ZINC000079106632 521071380 /nfs/dbraw/zinc/07/13/80/521071380.db2.gz YYCXEQAFGXLOSI-JTQLQIEISA-N 0 2 367.427 2.606 50 0 FFAALN CC(=O)c1ccc(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000101360911 570818968 /nfs/dbraw/zinc/81/89/68/570818968.db2.gz GZKXYEPXSDABOI-RDJZCZTQSA-N 0 2 368.776 2.835 50 0 FFAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)s1 ZINC000008961553 209477586 /nfs/dbraw/zinc/47/75/86/209477586.db2.gz QMIRHXXDTXLEDS-UHFFFAOYSA-N 0 2 366.464 2.576 50 0 FFAALN O=C1[C@@H]2ON=C(c3cccnc3)C2=C(O)N1c1cc(Cl)cc(Cl)c1 ZINC000101358862 209225084 /nfs/dbraw/zinc/22/50/84/209225084.db2.gz SPMGQJALCBNZAT-TZMCWYRMSA-N 0 2 362.172 2.681 50 0 FFAALN CC(C)CCn1c(CN2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])nc2ccccc21 ZINC000097463494 209181877 /nfs/dbraw/zinc/18/18/77/209181877.db2.gz YCILBZKRCUOZTQ-GOSISDBHSA-N 0 2 367.453 2.817 50 0 FFAALN CC(C)CCn1c(CN2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])nc2ccccc21 ZINC000097463494 209181879 /nfs/dbraw/zinc/18/18/79/209181879.db2.gz YCILBZKRCUOZTQ-GOSISDBHSA-N 0 2 367.453 2.817 50 0 FFAALN CC1=C(C)C[C@H](C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)[C@@H](C(=O)[O-])C1 ZINC000006699449 207154713 /nfs/dbraw/zinc/15/47/13/207154713.db2.gz BIWKGQZHLMGLGB-OALUTQOASA-N 0 2 374.456 2.917 50 0 FFAALN CC[C@H](C)NC(=O)CCc1nnc(-c2cccc(OC(C)C)c2)[nH]c1=O ZINC000034764341 208110135 /nfs/dbraw/zinc/11/01/35/208110135.db2.gz VWQFRDWUGJXHMR-ZDUSSCGKSA-N 0 2 358.442 2.879 50 0 FFAALN COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc(Cl)c1O ZINC000000997390 209386243 /nfs/dbraw/zinc/38/62/43/209386243.db2.gz UPIRBAVLOCIMFU-WUXMJOGZSA-N 0 2 362.744 2.655 50 0 FFAALN C[C@@H]1CCN(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)N2CCCC2)C1 ZINC000095993782 209094103 /nfs/dbraw/zinc/09/41/03/209094103.db2.gz YJPXLVKUBLGNER-GFCCVEGCSA-N 0 2 371.890 2.575 50 0 FFAALN O=S(=O)(Nc1noc(C2CC2)n1)c1c(F)cccc1Br ZINC000095466360 209055656 /nfs/dbraw/zinc/05/56/56/209055656.db2.gz DXCFKXAIWAWTET-UHFFFAOYSA-N 0 2 362.180 2.649 50 0 FFAALN CCCC[C@H](CC(=O)[O-])NC(=O)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000426583956 263639802 /nfs/dbraw/zinc/63/98/02/263639802.db2.gz GZAWSJNWDLDUKK-QGZVFWFLSA-N 0 2 365.449 2.686 50 0 FFAALN CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000000687770 506227695 /nfs/dbraw/zinc/22/76/95/506227695.db2.gz NBWDEJVYMHJBGH-UHFFFAOYSA-N 0 2 374.509 2.579 50 0 FFAALN O=c1ccc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n[nH]1 ZINC000065119278 506261824 /nfs/dbraw/zinc/26/18/24/506261824.db2.gz RGTFFFLONZVMOH-UHFFFAOYSA-N 0 2 367.839 2.953 50 0 FFAALN CCc1nc2sc(C)nn2c1S(=O)(=O)Nc1ccc(F)c(C)c1 ZINC000065183911 506267898 /nfs/dbraw/zinc/26/78/98/506267898.db2.gz KXVPJBACNQQECP-UHFFFAOYSA-N 0 2 354.432 2.910 50 0 FFAALN CCc1nn2c(nc(C)c2S(=O)(=O)Nc2ccc(C)c(F)c2)s1 ZINC000065183772 506267990 /nfs/dbraw/zinc/26/79/90/506267990.db2.gz UZRSEDHLPMVMKB-UHFFFAOYSA-N 0 2 354.432 2.910 50 0 FFAALN COc1ccc(NS(=O)(=O)c2c(C)nc3sc(C)nn32)cc1Cl ZINC000065183635 506268443 /nfs/dbraw/zinc/26/84/43/506268443.db2.gz VJFRXLGARVOABP-UHFFFAOYSA-N 0 2 372.859 2.870 50 0 FFAALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000002646465 506287017 /nfs/dbraw/zinc/28/70/17/506287017.db2.gz UYWIRUMRINNODQ-HNNXBMFYSA-N 0 2 359.451 2.702 50 0 FFAALN CC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000002646465 506287020 /nfs/dbraw/zinc/28/70/20/506287020.db2.gz UYWIRUMRINNODQ-HNNXBMFYSA-N 0 2 359.451 2.702 50 0 FFAALN CC/C(NN1CCCCCC1)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000009316589 506689039 /nfs/dbraw/zinc/68/90/39/506689039.db2.gz WDDBBHLNYJUTIV-BMRADRMJSA-N 0 2 370.453 2.623 50 0 FFAALN O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000013737112 506956461 /nfs/dbraw/zinc/95/64/61/506956461.db2.gz MKUFWNNCCCXWQI-IAGOWNOFSA-N 0 2 362.857 2.651 50 0 FFAALN O=C([O-])[C@@H]1c2[nH+]c[nH]c2CCN1C(=O)CCc1ccc(-c2cccs2)o1 ZINC000072424862 507788612 /nfs/dbraw/zinc/78/86/12/507788612.db2.gz WUYVVYCYXFZFNT-KRWDZBQOSA-N 0 2 371.418 2.874 50 0 FFAALN Cc1ccc(OC2(C(=O)[O-])CC[NH+](Cc3coc(C(C)C)n3)CC2)cn1 ZINC000072463361 507794467 /nfs/dbraw/zinc/79/44/67/507794467.db2.gz SFOZJPHXYKQGQX-UHFFFAOYSA-N 0 2 359.426 3.000 50 0 FFAALN Cc1cc2ncc(C(=O)N3CCC(Cc4ccccc4F)CC3)c(=O)n2[nH]1 ZINC000102765514 508284321 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/nfs/dbraw/zinc/31/78/71/205317871.db2.gz ZISHIEIHVHCWCK-UHFFFAOYSA-N 0 2 361.448 2.862 50 0 FFAALN COc1ccc(NS(=O)(=O)c2c(C)nc3sc(C)nn32)c(C)c1 ZINC000065183680 205322135 /nfs/dbraw/zinc/32/21/35/205322135.db2.gz QFASYIPJWMDYHU-UHFFFAOYSA-N 0 2 352.441 2.525 50 0 FFAALN COC(=O)c1ccc(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000002138304 206153398 /nfs/dbraw/zinc/15/33/98/206153398.db2.gz GMDFXXMEAPDZAS-MDWZMJQESA-N 0 2 374.755 2.727 50 0 FFAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O)N1CCCC1 ZINC000014051393 206307648 /nfs/dbraw/zinc/30/76/48/206307648.db2.gz CPUXOUUSNKHKEL-UHFFFAOYSA-N 0 2 355.419 2.563 50 0 FFAALN COc1ccc(C[N@@H+]2CC(=O)N(c3cccc(C)c3)C[C@H]2C)cc1C(=O)[O-] ZINC000082133512 132196707 /nfs/dbraw/zinc/19/67/07/132196707.db2.gz YKSHNXGTBQCHGD-OAHLLOKOSA-N 0 2 368.433 2.939 50 0 FFAALN COc1ccc(C[N@H+]2CC(=O)N(c3cccc(C)c3)C[C@H]2C)cc1C(=O)[O-] ZINC000082133512 132196710 /nfs/dbraw/zinc/19/67/10/132196710.db2.gz YKSHNXGTBQCHGD-OAHLLOKOSA-N 0 2 368.433 2.939 50 0 FFAALN COc1ccc(OC)c([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1 ZINC000000754303 506230347 /nfs/dbraw/zinc/23/03/47/506230347.db2.gz IQTPIYGSTAUKJL-VQIMIIECSA-N 0 2 352.390 2.873 50 0 biogenic FFAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccncc1 ZINC000000944734 506240833 /nfs/dbraw/zinc/24/08/33/506240833.db2.gz OPDGFJDKRIBNRI-UHFFFAOYSA-N 0 2 360.420 2.591 50 0 FFAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1 ZINC000000917296 506241028 /nfs/dbraw/zinc/24/10/28/506241028.db2.gz QUQBPXUDNLUFHV-UHFFFAOYSA-N 0 2 354.457 2.595 50 0 FFAALN COc1ccc(C[N@@H+]2CCO[C@H](Cc3ccc(F)cc3)C2)cc1C(=O)[O-] ZINC000071745580 507708947 /nfs/dbraw/zinc/70/89/47/507708947.db2.gz QCMLIINTYMLFBV-QGZVFWFLSA-N 0 2 359.397 2.976 50 0 FFAALN COc1ccc(C[N@H+]2CCO[C@H](Cc3ccc(F)cc3)C2)cc1C(=O)[O-] ZINC000071745580 507708950 /nfs/dbraw/zinc/70/89/50/507708950.db2.gz QCMLIINTYMLFBV-QGZVFWFLSA-N 0 2 359.397 2.976 50 0 FFAALN Cc1nncn1-c1cccc(NS(=O)(=O)c2cccc(F)c2F)c1 ZINC000089740981 507860276 /nfs/dbraw/zinc/86/02/76/507860276.db2.gz BPIUDXDDQUQGFY-UHFFFAOYSA-N 0 2 350.350 2.655 50 0 FFAALN O=C([O-])[C@]1(CC2CC2)CCCN(C(=O)c2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000091445169 507987166 /nfs/dbraw/zinc/98/71/66/507987166.db2.gz XBLDOIORRLEXFI-FQEVSTJZSA-N 0 2 353.422 2.979 50 0 FFAALN CC(=O)c1cccc([C@H](C(=O)[O-])N2CC[NH+](Cc3cccc(F)c3)CC2)c1 ZINC000095356045 508174768 /nfs/dbraw/zinc/17/47/68/508174768.db2.gz IBVPSXAMPRJRJJ-HXUWFJFHSA-N 0 2 370.424 2.972 50 0 FFAALN CC(C)Oc1ccc([C@H](C(=O)[O-])N2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000095366784 508177791 /nfs/dbraw/zinc/17/77/91/508177791.db2.gz SFDYXNVHQRJPRA-HXUWFJFHSA-N 0 2 369.465 2.812 50 0 FFAALN O=C(NC1CCN(C(=O)c2cc(F)c(O)c(F)c2)CC1)c1ccccc1 ZINC000095406695 508184165 /nfs/dbraw/zinc/18/41/65/508184165.db2.gz NLQVFSKLQSOCJO-UHFFFAOYSA-N 0 2 360.360 2.705 50 0 FFAALN CO[C@@H]1CCN(c2ccc(NS(=O)(=O)c3c(F)cccc3F)cc2)C1 ZINC000096122367 508206635 /nfs/dbraw/zinc/20/66/35/508206635.db2.gz BLMMPJSXLDSNJK-CQSZACIVSA-N 0 2 368.405 2.991 50 0 FFAALN CC(C)(C[C@H]1CCCN(C(=O)c2cc(F)c(F)c(O)c2F)C1)C(N)=O ZINC000295780090 511513783 /nfs/dbraw/zinc/51/37/83/511513783.db2.gz CWZIZAKZHQJLAO-SECBINFHSA-N 0 2 358.360 2.563 50 0 FFAALN CNC(=O)C1(NC(=O)c2c[nH]c3cc(Cl)ccc3c2=O)CCCCC1 ZINC000299786453 511681366 /nfs/dbraw/zinc/68/13/66/511681366.db2.gz UJINAAWCZFJTMS-UHFFFAOYSA-N 0 2 361.829 2.773 50 0 FFAALN CCc1ccc(S(=O)(=O)Nc2cnn(C[C@H]3CCCCO3)c2)s1 ZINC000390827918 512911257 /nfs/dbraw/zinc/91/12/57/512911257.db2.gz MAXZZCMWVNVNMP-CYBMUJFWSA-N 0 2 355.485 2.877 50 0 FFAALN CCCCCCNC(C)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000020266607 520073629 /nfs/dbraw/zinc/07/36/29/520073629.db2.gz ADUUALZVBIZCGE-DTQAZKPQSA-N 0 2 359.426 2.722 50 0 FFAALN CCSc1ccc([C@@H](C(=O)[O-])[NH+]2CCN(c3cnccn3)CC2)cc1 ZINC000095385877 535737797 /nfs/dbraw/zinc/73/77/97/535737797.db2.gz LLLJAXQFGZJRDR-KRWDZBQOSA-N 0 2 358.467 2.537 50 0 FFAALN CCOC(=O)N[C@@](Nc1ccc(F)cc1F)(C(=O)OCC)C(F)(F)F ZINC000002271079 204031581 /nfs/dbraw/zinc/03/15/81/204031581.db2.gz OZZBGHXKHSPKMK-ZDUSSCGKSA-N 0 2 370.274 2.945 50 0 FFAALN O=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(F)cc1 ZINC000002778309 204057013 /nfs/dbraw/zinc/05/70/13/204057013.db2.gz ANJGBONAQXQGCS-UHFFFAOYSA-N 0 2 366.805 2.920 50 0 FFAALN COc1cc(S(=O)(=O)Nc2ncccc2C)ccc1Br ZINC000008714969 204339994 /nfs/dbraw/zinc/33/99/94/204339994.db2.gz DCGGMWTZUOZANF-UHFFFAOYSA-N 0 2 357.229 2.962 50 0 FFAALN O=C(Cc1ccc(S(=O)(=O)Nc2ccccc2)s1)N1CCCC1 ZINC000064919688 205308996 /nfs/dbraw/zinc/30/89/96/205308996.db2.gz VDBUUCSJFRKWNU-UHFFFAOYSA-N 0 2 350.465 2.714 50 0 FFAALN CCc1nc2sc(C)nn2c1S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000065183893 205322024 /nfs/dbraw/zinc/32/20/24/205322024.db2.gz KEJHVIGEFZBUSV-UHFFFAOYSA-N 0 2 358.395 2.741 50 0 FFAALN CCNC(=O)c1c2c(sc1NC(=O)c1ccc3[nH]nnc3c1)CCCC2 ZINC000067725013 205387586 /nfs/dbraw/zinc/38/75/86/205387586.db2.gz JFXJDRZWNAJYNA-UHFFFAOYSA-N 0 2 369.450 2.900 50 0 FFAALN CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1 ZINC000007054095 206206951 /nfs/dbraw/zinc/20/69/51/206206951.db2.gz TUPCAZKHECIBNW-UHFFFAOYSA-N 0 2 351.428 2.574 50 0 FFAALN O=C([O-])c1cc(N2CCC[C@@]3(CCC(=O)N(C4CCCC4)C3)C2)cc[nH+]1 ZINC000077437888 132185597 /nfs/dbraw/zinc/18/55/97/132185597.db2.gz LHQLYDCOSHBJKA-HXUWFJFHSA-N 0 2 357.454 2.931 50 0 FFAALN Cc1nc(-c2cccc(S(=O)(=O)Nc3ccc(Cl)cn3)c2)no1 ZINC000035556733 506388871 /nfs/dbraw/zinc/38/88/71/506388871.db2.gz WULGWKGWOXLKEO-UHFFFAOYSA-N 0 2 350.787 2.894 50 0 FFAALN O=C(OC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000032666455 506277029 /nfs/dbraw/zinc/27/70/29/506277029.db2.gz QBKMBZYUGDRZKA-LBPRGKRZSA-N 0 2 367.448 2.885 50 0 FFAALN O=C(CCc1nnc(-c2cccc(Cl)c2)[nH]c1=O)NCc1ccncc1 ZINC000034767934 506370050 /nfs/dbraw/zinc/37/00/50/506370050.db2.gz DPEOFERAQXXMES-UHFFFAOYSA-N 0 2 369.812 2.542 50 0 FFAALN CC(NCc1ccc(F)cc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000005626000 506451906 /nfs/dbraw/zinc/45/19/06/506451906.db2.gz HJOKZENWGZDNOR-LGMDPLHJSA-N 0 2 367.380 2.781 50 0 FFAALN CC1CCN(C(=O)c2cccc([C@H](C(=O)[O-])[NH+]3CCSCC3)c2)CC1 ZINC000095362249 508175905 /nfs/dbraw/zinc/17/59/05/508175905.db2.gz FMCXXXDNFJHLHD-QGZVFWFLSA-N 0 2 362.495 2.733 50 0 FFAALN O=C(C[C@@H](c1ccccc1)c1ccc(Cl)cc1)NCc1n[nH]c(=O)[nH]1 ZINC000095500425 508190638 /nfs/dbraw/zinc/19/06/38/508190638.db2.gz KEHSGVMDTGBKPN-HNNXBMFYSA-N 0 2 356.813 2.590 50 0 FFAALN Cc1ccc(-c2nc([C@H](c3cccnc3)[NH+]3CCCC3)n(CC(=O)[O-])n2)o1 ZINC000097679865 508227865 /nfs/dbraw/zinc/22/78/65/508227865.db2.gz DMRWIKJIWHVNOE-KRWDZBQOSA-N 0 2 367.409 2.511 50 0 FFAALN Cc1cc(C(=O)N2CCC[C@H]2c2n[nH]c(=O)[nH]2)c2ccc(C)c(C)c2n1 ZINC000077319174 508300131 /nfs/dbraw/zinc/30/01/31/508300131.db2.gz XSLLAAJXVWGGOD-HNNXBMFYSA-N 0 2 351.410 2.549 50 0 FFAALN O=C(c1ccccn1)[C@H]1CCCN(Cc2nc(=O)c3sccc3[nH]2)C1 ZINC000253536788 509887939 /nfs/dbraw/zinc/88/79/39/509887939.db2.gz OSHWLVGBYPRPMC-LBPRGKRZSA-N 0 2 354.435 2.887 50 0 FFAALN O=C(c1ccccn1)[C@H]1CCC[N@H+](Cc2nc(=O)c3sccc3[n-]2)C1 ZINC000253536788 509887948 /nfs/dbraw/zinc/88/79/48/509887948.db2.gz OSHWLVGBYPRPMC-LBPRGKRZSA-N 0 2 354.435 2.887 50 0 FFAALN O=C(c1ccccn1)[C@H]1CCC[N@@H+](Cc2nc(=O)c3sccc3[n-]2)C1 ZINC000253536788 509887956 /nfs/dbraw/zinc/88/79/56/509887956.db2.gz OSHWLVGBYPRPMC-LBPRGKRZSA-N 0 2 354.435 2.887 50 0 FFAALN Cc1noc(C)c1CO[C@@H]1CCN(C(=O)c2cc(F)c(F)c(O)c2F)C1 ZINC000364014650 511907191 /nfs/dbraw/zinc/90/71/91/511907191.db2.gz OTQSJPAOGKIHIY-SNVBAGLBSA-N 0 2 370.327 2.846 50 0 FFAALN Cc1cc(-c2cccc(C(=O)NCC3(C)COC3)c2)[nH+]c(C)c1C(=O)[O-] ZINC000584888086 518523799 /nfs/dbraw/zinc/52/37/99/518523799.db2.gz FYGKOJLOVUKLBX-UHFFFAOYSA-N 0 2 354.406 2.830 50 0 FFAALN CCCn1ccnc1C[NH+]1CCC(Oc2cccc(F)c2)(C(=O)[O-])CC1 ZINC000082120005 521662262 /nfs/dbraw/zinc/66/22/62/521662262.db2.gz LEFOGQUYBMTBEE-UHFFFAOYSA-N 0 2 361.417 2.930 50 0 FFAALN CN(C)c1ccc(S(=O)(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)cn1 ZINC000585085137 729982377 /nfs/dbraw/zinc/98/23/77/729982377.db2.gz HYMASFHMKFDOQO-UHFFFAOYSA-N 0 2 367.381 2.762 50 0 FFAALN Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)s1 ZINC000010324842 204008131 /nfs/dbraw/zinc/00/81/31/204008131.db2.gz FBFSHOSYVULSLQ-UHFFFAOYSA-N 0 2 361.448 2.618 50 0 FFAALN O=C1N[C@@H](c2ccccc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000004163467 204124434 /nfs/dbraw/zinc/12/44/34/204124434.db2.gz OXRRYKXYECAQSB-HUBLWGQQSA-N 0 2 370.352 2.852 50 0 FFAALN COc1cc(N)c(Cl)cc1C(=O)OCc1nc(=O)c2sccc2[nH]1 ZINC000005172151 204195560 /nfs/dbraw/zinc/19/55/60/204195560.db2.gz ITRICMVSRKXEGB-UHFFFAOYSA-N 0 2 365.798 2.586 50 0 FFAALN Cc1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cn[nH]c2)cc1 ZINC000058210071 205262909 /nfs/dbraw/zinc/26/29/09/205262909.db2.gz SQZLISAYRVOCQA-UHFFFAOYSA-N 0 2 356.407 2.771 50 0 FFAALN O=C([O-])c1n[nH]cc1CN1CCc2[nH+]c[nH]c2[C@@H]1c1ccnc2ccccc21 ZINC000067868041 205399590 /nfs/dbraw/zinc/39/95/90/205399590.db2.gz IFSPNSGEQKHYAF-IBGZPJMESA-N 0 2 374.404 2.527 50 0 FFAALN COC(=O)[C@](NC(=O)OC(C)C)(Nc1ccccc1F)C(F)(F)F ZINC000002272570 206154190 /nfs/dbraw/zinc/15/41/90/206154190.db2.gz LCOJADXEPHDQPB-CYBMUJFWSA-N 0 2 352.284 2.804 50 0 FFAALN O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)Nc1ccccc1 ZINC000004853604 206183035 /nfs/dbraw/zinc/18/30/35/206183035.db2.gz PACLCXSRVKWDND-UHFFFAOYSA-N 0 2 365.411 2.668 50 0 FFAALN CC(C)(C)c1nc(CC(=O)Nc2ccc(-c3nc(=O)o[nH]3)cc2)cs1 ZINC000170620491 206276039 /nfs/dbraw/zinc/27/60/39/206276039.db2.gz BRGLVAMUSLGLCP-UHFFFAOYSA-N 0 2 358.423 2.965 50 0 FFAALN C[C@H](NC(=O)c1c[nH]c2c(cnn2C)c1=O)c1cccc(N2CCCC2)c1 ZINC000179718615 206310303 /nfs/dbraw/zinc/31/03/03/206310303.db2.gz GZBGSZWETVKGII-ZDUSSCGKSA-N 0 2 365.437 2.765 50 0 FFAALN CC(C)c1nn(C)c2sc(C(=O)N3CCCC[C@H]3c3n[nH]c(=O)[nH]3)cc12 ZINC000329481042 258139960 /nfs/dbraw/zinc/13/99/60/258139960.db2.gz VRKPJVOFYMMDDC-NSHDSACASA-N 0 2 374.470 2.949 50 0 FFAALN O=C([O-])C1(n2ccc(-c3ccco3)n2)CCN(c2cc[nH+]cc2F)CC1 ZINC000072480827 136149631 /nfs/dbraw/zinc/14/96/31/136149631.db2.gz ZQHDCOATLGFYKE-UHFFFAOYSA-N 0 2 356.357 2.758 50 0 FFAALN O=C([O-])c1cccc(Nc2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)c1 ZINC000000689902 506228837 /nfs/dbraw/zinc/22/88/37/506228837.db2.gz JYMBLVQYYLEMDD-UHFFFAOYSA-N 0 2 354.414 2.514 50 0 FFAALN Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000032105932 506232092 /nfs/dbraw/zinc/23/20/92/506232092.db2.gz NGHNOPXXPHQVTE-GOSISDBHSA-N 0 2 367.405 2.653 50 0 FFAALN O=C(CCCCn1c(=O)c2sccc2[nH]c1=S)NC[C@@H]1CCCO1 ZINC000002925496 506301832 /nfs/dbraw/zinc/30/18/32/506301832.db2.gz USKWRJSTEMCUTA-NSHDSACASA-N 0 2 367.496 2.586 50 0 FFAALN O=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)NCc1ccccc1 ZINC000034768552 506370028 /nfs/dbraw/zinc/37/00/28/506370028.db2.gz SOTVAEXCSROUOF-UHFFFAOYSA-N 0 2 352.369 2.632 50 0 FFAALN O=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)NCCc1ccccc1 ZINC000034768559 506370810 /nfs/dbraw/zinc/37/08/10/506370810.db2.gz XKNITDCNAWHDOR-UHFFFAOYSA-N 0 2 366.396 2.675 50 0 FFAALN CC(C)CNC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000034767506 506371121 /nfs/dbraw/zinc/37/11/21/506371121.db2.gz 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COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(OC)c1OC ZINC000014436790 506990169 /nfs/dbraw/zinc/99/01/69/506990169.db2.gz YSXLGTWJLNLXKQ-UHFFFAOYSA-N 0 2 374.345 2.906 50 0 FFAALN Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1 ZINC000015726528 507056299 /nfs/dbraw/zinc/05/62/99/507056299.db2.gz AOBIINRATAANAM-UHFFFAOYSA-N 0 2 361.448 2.916 50 0 FFAALN CCC(NNc1ccccc1)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000016995983 507110855 /nfs/dbraw/zinc/11/08/55/507110855.db2.gz WEEBEFKOVKCSKD-FOCLMDBBSA-N 0 2 350.378 2.755 50 0 FFAALN CCc1ccc([C@H](O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1 ZINC000021981317 507276587 /nfs/dbraw/zinc/27/65/87/507276587.db2.gz RMTFRGFLVHAYCI-IAGOWNOFSA-N 0 2 372.446 2.651 50 0 in-vitro FFAALN CC(=O)N1CCc2cc(NS(=O)(=O)c3c(F)cccc3F)ccc21 ZINC000024976528 507454777 /nfs/dbraw/zinc/45/47/77/507454777.db2.gz SZQWTCXXXCZUQS-UHFFFAOYSA-N 0 2 352.362 2.675 50 0 FFAALN CCN(CC)C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000030653706 507811703 /nfs/dbraw/zinc/81/17/03/507811703.db2.gz 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ZINC000287898301 257127583 /nfs/dbraw/zinc/12/75/83/257127583.db2.gz SAGIXPRRMZBKPU-JTQLQIEISA-N 0 2 371.406 2.501 50 0 FFAALN O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000001114436 506250617 /nfs/dbraw/zinc/25/06/17/506250617.db2.gz JLTLXEFNRIBPCX-DCQHUWKXSA-N 0 2 354.450 2.511 50 0 FFAALN CC(NCCc1ccccc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000005625997 506450908 /nfs/dbraw/zinc/45/09/08/506450908.db2.gz JBQSCCXIFWCRQT-OBGWFSINSA-N 0 2 363.417 2.684 50 0 FFAALN O=S(=O)(Nc1cnn(Cc2ccccc2)c1)c1ccc2c(c1)OCCO2 ZINC000055663743 506819528 /nfs/dbraw/zinc/81/95/28/506819528.db2.gz LYXZYBLXOUDVFF-UHFFFAOYSA-N 0 2 371.418 2.503 50 0 FFAALN O=C(CCc1ccccc1)Nc1cc(=O)nc2[nH]c(Cc3ccccc3)nn21 ZINC000016994763 507111192 /nfs/dbraw/zinc/11/11/92/507111192.db2.gz RITABOCSAKFYJS-UHFFFAOYSA-N 0 2 373.416 2.992 50 0 FFAALN CS(=O)(=O)Nc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1 ZINC000025096934 507467359 /nfs/dbraw/zinc/46/73/59/507467359.db2.gz JJXRDUOSQOSVGM-UHFFFAOYSA-N 0 2 374.397 2.840 50 0 FFAALN COc1cc(OC)c(C(=O)Nc2ccc(-c3nc(=O)o[nH]3)cc2)cc1OC ZINC000060372922 507533128 /nfs/dbraw/zinc/53/31/28/507533128.db2.gz XZCNSYZHGWTMFR-UHFFFAOYSA-N 0 2 371.349 2.720 50 0 FFAALN Cc1cnc2c(cccc2S(=O)(=O)Nc2ccc(-n3cccn3)nc2)c1 ZINC000026539524 507596348 /nfs/dbraw/zinc/59/63/48/507596348.db2.gz PMFLJCMFYNSSRV-UHFFFAOYSA-N 0 2 365.418 2.925 50 0 FFAALN C[C@H](Oc1ccccc1C[N@H+](C)Cc1nc(-c2cccnc2)no1)C(=O)[O-] ZINC000072140118 507757144 /nfs/dbraw/zinc/75/71/44/507757144.db2.gz SDTKNAUFFSBLKS-ZDUSSCGKSA-N 0 2 368.393 2.616 50 0 FFAALN C[C@H](Oc1ccccc1C[N@@H+](C)Cc1nc(-c2cccnc2)no1)C(=O)[O-] ZINC000072140118 507757148 /nfs/dbraw/zinc/75/71/48/507757148.db2.gz SDTKNAUFFSBLKS-ZDUSSCGKSA-N 0 2 368.393 2.616 50 0 FFAALN O=C([O-])c1ccnc(-c2ccnc(NCCc3[nH]c4ccccc4[nH+]3)n2)c1 ZINC000072426703 507789067 /nfs/dbraw/zinc/78/90/67/507789067.db2.gz KPCIHLQROQCIRI-UHFFFAOYSA-N 0 2 360.377 2.768 50 0 FFAALN CC(C)c1nnc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)s1 ZINC000030601107 507811153 /nfs/dbraw/zinc/81/11/53/507811153.db2.gz RGWAVJXMXYQZQS-UHFFFAOYSA-N 0 2 372.472 2.584 50 0 FFAALN Cc1cc(C(=O)N(C)[C@H](c2ccccc2)C(C)C)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000073615297 507937608 /nfs/dbraw/zinc/93/76/08/507937608.db2.gz LLHXPYTUVOMBLC-INIZCTEOSA-N 0 2 366.421 2.801 50 0 FFAALN C[N@H+](CC(=O)N1CCC[C@H](c2cccc(C(=O)[O-])c2)C1)Cc1ccccn1 ZINC000095371129 508178551 /nfs/dbraw/zinc/17/85/51/508178551.db2.gz NLXKHPCAGRNXBX-SFHVURJKSA-N 0 2 367.449 2.618 50 0 FFAALN C[N@@H+](CC(=O)N1CCC[C@H](c2cccc(C(=O)[O-])c2)C1)Cc1ccccn1 ZINC000095371129 508178552 /nfs/dbraw/zinc/17/85/52/508178552.db2.gz NLXKHPCAGRNXBX-SFHVURJKSA-N 0 2 367.449 2.618 50 0 FFAALN Cc1c(C(=O)N2C[C@@H](C(=O)[O-])[C@H](c3[nH]cc[nH+]3)C2)[nH]c2c1c(C)ccc2C ZINC000095511849 508193615 /nfs/dbraw/zinc/19/36/15/508193615.db2.gz DGJHRMJSIKMFTB-ZIAGYGMSSA-N 0 2 366.421 2.757 50 0 FFAALN COc1cc2[nH]nnc2cc1C(=O)N1CCC[C@H](c2nc(C)cs2)C1 ZINC000096012429 508202511 /nfs/dbraw/zinc/20/25/11/508202511.db2.gz FOBILTUOKXYDLF-NSHDSACASA-N 0 2 357.439 2.751 50 0 FFAALN CC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O ZINC000097254611 508221986 /nfs/dbraw/zinc/22/19/86/508221986.db2.gz IAQNQCWONVAWPM-SNVBAGLBSA-N 0 2 354.453 2.783 50 0 FFAALN Cc1cccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)CC(C)C)c1 ZINC000101802286 508257772 /nfs/dbraw/zinc/25/77/72/508257772.db2.gz UNIUUVOURUWFFF-UHFFFAOYSA-N 0 2 353.426 2.614 50 0 FFAALN CCn1c(=O)c2ccc(C(=O)N[C@@H](C)c3ccncc3)cc2[nH]c1=S ZINC000102169951 508268724 /nfs/dbraw/zinc/26/87/24/508268724.db2.gz XHDNYSRVEXZLIX-NSHDSACASA-N 0 2 354.435 2.591 50 0 FFAALN CCn1c(=O)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2[nH]c1=S ZINC000102334494 508272293 /nfs/dbraw/zinc/27/22/93/508272293.db2.gz FTQDSDXBBZKBSM-UHFFFAOYSA-N 0 2 355.419 2.966 50 0 FFAALN COc1ccc(COCCCC(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)cc1 ZINC000408518108 513083966 /nfs/dbraw/zinc/08/39/66/513083966.db2.gz UPRLSHJASGGTQK-INIZCTEOSA-N 0 2 374.441 2.570 50 0 FFAALN CCc1cc(-c2ccc(C(=O)N[C@H](C)c3n[nH]c(=N)s3)cc2)nc(C)n1 ZINC000534655097 517985124 /nfs/dbraw/zinc/98/51/24/517985124.db2.gz RWERARCRHSYVEI-SNVBAGLBSA-N 0 2 368.466 2.939 50 0 FFAALN C[C@@H]1C[N@@H+](Cc2ccccc2NC(=O)c2ccc(C(=O)[O-])nc2)C[C@H](C)O1 ZINC000612566417 520024153 /nfs/dbraw/zinc/02/41/53/520024153.db2.gz KRGMRPTUAGJCFB-OKILXGFUSA-N 0 2 369.421 2.641 50 0 FFAALN C[C@@H]1C[N@H+](Cc2ccccc2NC(=O)c2ccc(C(=O)[O-])nc2)C[C@H](C)O1 ZINC000612566417 520024156 /nfs/dbraw/zinc/02/41/56/520024156.db2.gz KRGMRPTUAGJCFB-OKILXGFUSA-N 0 2 369.421 2.641 50 0 FFAALN Cc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)CC(C)C)cc1 ZINC000101583453 570821508 /nfs/dbraw/zinc/82/15/08/570821508.db2.gz CGWOQIJLRMXEQI-UHFFFAOYSA-N 0 2 353.426 2.614 50 0 FFAALN Cc1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1C(=O)N(C)C ZINC000002760293 204056091 /nfs/dbraw/zinc/05/60/91/204056091.db2.gz UAWXEXFSDCMCRR-UHFFFAOYSA-N 0 2 359.860 2.608 50 0 FFAALN O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000002808336 204060106 /nfs/dbraw/zinc/06/01/06/204060106.db2.gz JZTMKWZSWJLPMC-DLBZAZTESA-N 0 2 364.873 2.875 50 0 FFAALN Cc1c(F)cc(C(N)=O)cc1NS(=O)(=O)c1cccc(Cl)c1F ZINC000055614890 205222345 /nfs/dbraw/zinc/22/23/45/205222345.db2.gz LBPKNTXQTCXSFL-UHFFFAOYSA-N 0 2 360.769 2.826 50 0 FFAALN O=C(COc1ccc2c(c1)CCC2)Nc1cccc(-c2nc(=O)o[nH]2)c1 ZINC000057754022 205244061 /nfs/dbraw/zinc/24/40/61/205244061.db2.gz FMEHIMYWIULVJE-UHFFFAOYSA-N 0 2 351.362 2.948 50 0 FFAALN Cc1ccc(OC2(C(=O)[O-])CCN(C(=O)[C@H]3CC=CCC3)CC2)c(C)[nH+]1 ZINC000072475533 205559585 /nfs/dbraw/zinc/55/95/85/205559585.db2.gz APIJGMVRIVPGRQ-INIZCTEOSA-N 0 2 358.438 2.879 50 0 FFAALN CC(NCc1cccc(C)c1)=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000001407326 533417592 /nfs/dbraw/zinc/41/75/92/533417592.db2.gz WAXWFUXKNPORKF-GHRIWEEISA-N 0 2 367.380 2.781 50 0 FFAALN CC1=CC(C)(C)N(C(=O)CSc2nc(O)cc(=O)[nH]2)c2ccccc21 ZINC000095115662 132206582 /nfs/dbraw/zinc/20/65/82/132206582.db2.gz UWBHYKWNJWETJN-UHFFFAOYSA-N 0 2 357.435 2.796 50 0 FFAALN O=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCN(c2ccccc2)CC1 ZINC000044901608 136121826 /nfs/dbraw/zinc/12/18/26/136121826.db2.gz BBAABYHABWCFFG-UHFFFAOYSA-N 0 2 351.381 2.630 50 0 FFAALN CCn1c(=O)c2ccc(C(=O)NCc3cccc(C)c3)cc2[nH]c1=S ZINC000102984954 222316490 /nfs/dbraw/zinc/31/64/90/222316490.db2.gz ZWWAHELHIPKMNS-UHFFFAOYSA-N 0 2 353.447 2.944 50 0 FFAALN CC1(C)C[C@@H](NC(=O)C(F)(F)F)C[C@](C)(CNC(=O)C(F)(F)F)C1 ZINC000000675787 506228730 /nfs/dbraw/zinc/22/87/30/506228730.db2.gz YOWHANNOAAEALQ-PELKAZGASA-N 0 2 362.314 2.928 50 0 FFAALN COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1OC ZINC000000771865 506231079 /nfs/dbraw/zinc/23/10/79/506231079.db2.gz ZKLBZOHWBKUYBF-RDJZCZTQSA-N 0 2 352.390 2.873 50 0 biogenic FFAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)NCCSc1ccccc1 ZINC000032794898 506295534 /nfs/dbraw/zinc/29/55/34/506295534.db2.gz GITQITPOSRXTHJ-UHFFFAOYSA-N 0 2 374.491 2.918 50 0 FFAALN CCONC(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000032902770 506308351 /nfs/dbraw/zinc/30/83/51/506308351.db2.gz UCLLNTRIWWDLCZ-UHFFFAOYSA-N 0 2 369.446 2.609 50 0 FFAALN O=C(CCc1nnc(-c2ccc(F)c(F)c2)[nH]c1=O)NCc1ccccc1 ZINC000034768340 506370167 /nfs/dbraw/zinc/37/01/67/506370167.db2.gz UMPHLTIKLUEOMM-UHFFFAOYSA-N 0 2 370.359 2.771 50 0 FFAALN COc1ccc(OC)c(NS(=O)(=O)c2ccc(OC)cc2OC)c1 ZINC000014255933 506983809 /nfs/dbraw/zinc/98/38/09/506983809.db2.gz LWJKFESXPPWNTL-UHFFFAOYSA-N 0 2 353.396 2.522 50 0 FFAALN Cc1[nH]c(=S)sc1CC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000014372260 506988391 /nfs/dbraw/zinc/98/83/91/506988391.db2.gz AGVLPFIEMAJQJR-UHFFFAOYSA-N 0 2 366.493 2.613 50 0 FFAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)Nc3cccc(F)c3)C2=O)cc1 ZINC000017249620 507118840 /nfs/dbraw/zinc/11/88/40/507118840.db2.gz IJOCYPJJQPCOPK-LFIBNONCSA-N 0 2 369.352 2.803 50 0 FFAALN O=c1c2sc3ccccc3c2[nH]c(=S)n1CCCN1CCOCC1 ZINC000020640898 507229726 /nfs/dbraw/zinc/22/97/26/507229726.db2.gz OUXKZMPGPDCKTQ-UHFFFAOYSA-N 0 2 361.492 2.996 50 0 FFAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1C ZINC000021531496 507257411 /nfs/dbraw/zinc/25/74/11/507257411.db2.gz HNKVJEFYCCLQMC-UHFFFAOYSA-N 0 2 361.448 2.916 50 0 FFAALN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)s1 ZINC000024070927 507390029 /nfs/dbraw/zinc/39/00/29/507390029.db2.gz WNAVTMDPQCUTKX-UHFFFAOYSA-N 0 2 374.509 2.544 50 0 FFAALN Cc1[nH]nc(C(F)F)c1NS(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000095457214 508186697 /nfs/dbraw/zinc/18/66/97/508186697.db2.gz SUIVNZJCLZOWDQ-UHFFFAOYSA-N 0 2 367.381 2.701 50 0 FFAALN Cc1oc(-c2cccc(C)c2)nc1CN1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000095509936 508192859 /nfs/dbraw/zinc/19/28/59/508192859.db2.gz HOJZRZOIBKINQS-KRWDZBQOSA-N 0 2 352.394 2.693 50 0 FFAALN Cc1oc(-c2cccc(C)c2)nc1CN1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000095509936 508192861 /nfs/dbraw/zinc/19/28/61/508192861.db2.gz HOJZRZOIBKINQS-KRWDZBQOSA-N 0 2 352.394 2.693 50 0 FFAALN CSc1nn2c(nc(C)c(Cc3ccc(Br)cc3)c2=O)[nH]1 ZINC000100133380 508238477 /nfs/dbraw/zinc/23/84/77/508238477.db2.gz YJSXCIJMCKREHG-UHFFFAOYSA-N 0 2 365.256 2.801 50 0 FFAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1)=N2 ZINC000100636518 508239880 /nfs/dbraw/zinc/23/98/80/508239880.db2.gz WJJPBZZNOSQQEI-INIZCTEOSA-N 0 2 367.434 2.706 50 0 FFAALN COc1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)[nH]n2)cc1OC ZINC000084077446 508264835 /nfs/dbraw/zinc/26/48/35/508264835.db2.gz IQGVCGSRHOPBNN-UHFFFAOYSA-N 0 2 365.333 2.555 50 0 FFAALN Cc1cccn2c(CNc3nccc(-c4cc(C(=O)[O-])ccn4)n3)c[nH+]c12 ZINC000077391636 508310484 /nfs/dbraw/zinc/31/04/84/508310484.db2.gz VIYDQVKANSWQFV-UHFFFAOYSA-N 0 2 360.377 2.805 50 0 FFAALN CCc1nc(C2CC[NH+]([C@@H](C)c3nc(-c4cccnc4)no3)CC2)n[nH]1 ZINC000190663469 510268708 /nfs/dbraw/zinc/26/87/08/510268708.db2.gz WGGXTXNSXSXRGC-LBPRGKRZSA-N 0 2 353.430 2.753 50 0 FFAALN CC[C@H](C)[C@H](NC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)C(=O)[O-] ZINC000426537834 513973589 /nfs/dbraw/zinc/97/35/89/513973589.db2.gz ZAROSYHIWRGMMJ-IGHXGINGSA-N 0 2 359.470 2.526 50 0 FFAALN Cc1cc(=O)n2nc(CN(C(=O)c3cccs3)c3ccccc3)[nH]c2n1 ZINC000086066670 526144314 /nfs/dbraw/zinc/14/43/14/526144314.db2.gz TUMAGJIMFZXTQR-UHFFFAOYSA-N 0 2 365.418 2.635 50 0 FFAALN Cc1ccc2c(O)c(C(=O)N=c3cc(C4CCOCC4)[nH][nH]3)cnc2n1 ZINC000608474896 554275682 /nfs/dbraw/zinc/27/56/82/554275682.db2.gz KCLQYXMVADPRGK-UHFFFAOYSA-N 0 2 353.382 2.513 50 0 FFAALN CCn1cc(NS(=O)(=O)c2ccc3c(c2)CC(Cl)(Cl)C3=O)cn1 ZINC000585086373 845948448 /nfs/dbraw/zinc/94/84/48/845948448.db2.gz NHPIXGDQWSOHRU-UHFFFAOYSA-N 0 2 374.249 2.617 50 0 FFAALN COCCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2[nH]c1=S ZINC000003043522 209399087 /nfs/dbraw/zinc/39/90/87/209399087.db2.gz DUYKRRKOLVBISH-UHFFFAOYSA-N 0 2 369.446 2.635 50 0 FFAALN CCn1c(=O)c2ccc(C(=O)NCCc3cccc(C)c3)cc2[nH]c1=S ZINC000104107830 209258610 /nfs/dbraw/zinc/25/86/10/209258610.db2.gz GRZDUBRHAURENB-UHFFFAOYSA-N 0 2 367.474 2.986 50 0 FFAALN CN(C(=O)CSc1nc(=O)cc(O)n1C1CCCC1)c1ccccc1 ZINC000102325873 209234601 /nfs/dbraw/zinc/23/46/01/209234601.db2.gz HRPBNPGENFBSNT-UHFFFAOYSA-N 0 2 359.451 2.819 50 0 FFAALN CC1(C)C[C@H](NC(=O)C(F)(F)F)C[C@](C)(CNC(=O)C(F)(F)F)C1 ZINC000004647110 207033699 /nfs/dbraw/zinc/03/36/99/207033699.db2.gz YOWHANNOAAEALQ-UFBFGSQYSA-N 0 2 362.314 2.928 50 0 FFAALN COc1ccc(Cc2nnc(Nc3cc(OC)ccc3OC)[nH]c2=O)cc1 ZINC000005154465 207085390 /nfs/dbraw/zinc/08/53/90/207085390.db2.gz JJIYWQUHTCSRDI-UHFFFAOYSA-N 0 2 368.393 2.525 50 0 FFAALN COc1cccc(C(c2c(O)cc(C)oc2=O)c2c(O)cc(C)oc2=O)c1 ZINC000006825391 207170396 /nfs/dbraw/zinc/17/03/96/207170396.db2.gz XJYIPJFJVMVOOA-UHFFFAOYSA-N 0 2 370.357 2.810 50 0 FFAALN O=C(OC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000032666456 208036387 /nfs/dbraw/zinc/03/63/87/208036387.db2.gz QBKMBZYUGDRZKA-GFCCVEGCSA-N 0 2 367.448 2.885 50 0 FFAALN CC[C@H](C)N(C(=O)CS(=O)(=O)c1nc2ccccc2[nH]1)[C@@H](C)CC ZINC000040152114 208235610 /nfs/dbraw/zinc/23/56/10/208235610.db2.gz AQDJYRVBSYEDHY-STQMWFEESA-N 0 2 351.472 2.762 50 0 FFAALN O=C([C@H](c1ccccc1)S(=O)(=O)c1nc2ccccc2[nH]1)N1CCCC1 ZINC000047939816 208384436 /nfs/dbraw/zinc/38/44/36/208384436.db2.gz QLQIUZMPLGHZMW-KRWDZBQOSA-N 0 2 369.446 2.700 50 0 FFAALN CCOc1cc(F)cc([C@@H](C(=O)[O-])N2CC[NH+](Cc3cccnc3)CC2)c1 ZINC000095372312 209034550 /nfs/dbraw/zinc/03/45/50/209034550.db2.gz MIMCGLCLXABNHL-IBGZPJMESA-N 0 2 373.428 2.563 50 0 FFAALN Cc1ccc(N2C[C@@H](C)[N@@H+](Cc3ccc(OCC(=O)[O-])cc3)CC2=O)cc1 ZINC000091819862 132204001 /nfs/dbraw/zinc/20/40/01/132204001.db2.gz AXPGLCCPNOQLPK-MRXNPFEDSA-N 0 2 368.433 2.696 50 0 FFAALN Cc1ccc(N2C[C@@H](C)[N@H+](Cc3ccc(OCC(=O)[O-])cc3)CC2=O)cc1 ZINC000091819862 132204002 /nfs/dbraw/zinc/20/40/02/132204002.db2.gz AXPGLCCPNOQLPK-MRXNPFEDSA-N 0 2 368.433 2.696 50 0 FFAALN O=C([O-])[C@@H]1CN(C(=O)CC23CC4CC(CC(C4)C2)C3)C[C@H]1c1[nH]cc[nH+]1 ZINC000095521578 209074512 /nfs/dbraw/zinc/07/45/12/209074512.db2.gz HUYGCLASCPVALY-GSTHLXFWSA-N 0 2 357.454 2.643 50 0 FFAALN COc1ccc(OC)c([C@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1 ZINC000000754301 506230257 /nfs/dbraw/zinc/23/02/57/506230257.db2.gz 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ZINC000010052321 207293795 /nfs/dbraw/zinc/29/37/95/207293795.db2.gz HUZCFBLJXYEKRS-UHFFFAOYSA-N 0 2 373.459 2.874 50 0 FFAALN O=C1C([C@H](c2ccccc2Cl)N2CCOCC2)Sc2ncnn21 ZINC000041636508 208287768 /nfs/dbraw/zinc/28/77/68/208287768.db2.gz PQRGYNYKQKAVGU-LBPRGKRZSA-N 0 2 350.831 2.571 50 0 FFAALN COc1ccc(S(=O)(=O)Nc2cccn3nc(C)nc23)c2c1CCCC2 ZINC000072408102 208847672 /nfs/dbraw/zinc/84/76/72/208847672.db2.gz DEHFHHKORLJMRA-UHFFFAOYSA-N 0 2 372.450 2.726 50 0 FFAALN COc1ccc([C@@H](C(=O)[O-])[N@H+](C)Cc2cccc3cccnc32)c(OC)n1 ZINC000095361200 209027157 /nfs/dbraw/zinc/02/71/57/209027157.db2.gz ILMJWKLEOHHZFI-SFHVURJKSA-N 0 2 367.405 2.905 50 0 FFAALN COc1ccc([C@@H](C(=O)[O-])[N@@H+](C)Cc2cccc3cccnc32)c(OC)n1 ZINC000095361200 209027160 /nfs/dbraw/zinc/02/71/60/209027160.db2.gz ILMJWKLEOHHZFI-SFHVURJKSA-N 0 2 367.405 2.905 50 0 FFAALN COCCN1CCCc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000035588196 136118238 /nfs/dbraw/zinc/11/82/38/136118238.db2.gz KUMCZRHQABUPGJ-UHFFFAOYSA-N 0 2 352.481 2.948 50 0 FFAALN CCCC[C@@H](CC(=O)[O-])NC(=O)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000426583953 263639744 /nfs/dbraw/zinc/63/97/44/263639744.db2.gz GZAWSJNWDLDUKK-KRWDZBQOSA-N 0 2 365.449 2.686 50 0 FFAALN CC(=O)N1CCc2sc(S(=O)(=O)Nc3cccc(C)c3)cc2C1 ZINC000065196136 506268343 /nfs/dbraw/zinc/26/83/43/506268343.db2.gz XTZNFMCLUAWZAL-UHFFFAOYSA-N 0 2 350.465 2.762 50 0 FFAALN O=C(NC1CCCC1)c1ccc2c(c1)[nH]c(=S)n(C[C@H]1CCCO1)c2=O ZINC000002971823 506304941 /nfs/dbraw/zinc/30/49/41/506304941.db2.gz DKRXBHYTCJTOOZ-CQSZACIVSA-N 0 2 373.478 2.910 50 0 FFAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)Nc3ccccc3F)C2=O)cc1 ZINC000008970501 506675299 /nfs/dbraw/zinc/67/52/99/506675299.db2.gz RFPRJUGHAGYHST-LFIBNONCSA-N 0 2 369.352 2.803 50 0 FFAALN O=C(C1CC1)N1CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1 ZINC000008977355 506675802 /nfs/dbraw/zinc/67/58/02/506675802.db2.gz XVJWMFMKDHIKTI-UHFFFAOYSA-N 0 2 374.437 2.921 50 0 FFAALN O=C1OCCN1Cc1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1 ZINC000055609521 506797199 /nfs/dbraw/zinc/79/71/99/506797199.db2.gz GRJAJYRICLEPOD-UHFFFAOYSA-N 0 2 368.361 2.718 50 0 FFAALN Cc1ccc(C)c(-c2n[nH]cc2C[N@@H+]2CCn3nc(C(=O)[O-])cc3C2)c1 ZINC000067804748 507012091 /nfs/dbraw/zinc/01/20/91/507012091.db2.gz LDWCPSNWIGMHHW-UHFFFAOYSA-N 0 2 351.410 2.604 50 0 FFAALN Cc1ccc(C)c(-c2n[nH]cc2C[N@H+]2CCn3nc(C(=O)[O-])cc3C2)c1 ZINC000067804748 507012093 /nfs/dbraw/zinc/01/20/93/507012093.db2.gz LDWCPSNWIGMHHW-UHFFFAOYSA-N 0 2 351.410 2.604 50 0 FFAALN O=C(Nc1cc(=O)nc2[nH]c(CCc3ccccc3)nn21)c1ccccc1 ZINC000017027468 507111719 /nfs/dbraw/zinc/11/17/19/507111719.db2.gz JRVQTQSCANBRIJ-UHFFFAOYSA-N 0 2 359.389 2.867 50 0 FFAALN CC(NCCc1ccccc1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000020265669 507218213 /nfs/dbraw/zinc/21/82/13/507218213.db2.gz GBSKYJNNFXKUNO-SDXDJHTJSA-N 0 2 363.417 2.684 50 0 FFAALN Cc1noc(C)c1C[NH+]1CCN([C@H](C(=O)[O-])c2c[nH]c3ccccc32)CC1 ZINC000020745895 507233430 /nfs/dbraw/zinc/23/34/30/507233430.db2.gz JGLBBFXSCBEJIM-IBGZPJMESA-N 0 2 368.437 2.716 50 0 FFAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)c(F)c1)N1CCOCC1)S2 ZINC000022626678 507301119 /nfs/dbraw/zinc/30/11/19/507301119.db2.gz OULAQZVVMCQQJX-CYBMUJFWSA-N 0 2 366.393 2.505 50 0 FFAALN Nc1cc(Br)ccc1-c1nc(=O)c(-c2ccc(F)cc2)n[nH]1 ZINC000069701205 507537553 /nfs/dbraw/zinc/53/75/53/507537553.db2.gz ZGFPCFOKTJBODM-UHFFFAOYSA-N 0 2 361.174 2.983 50 0 FFAALN CCc1ccc(NS(=O)(=O)c2ccc(Cl)nc2C(=O)OC)cc1 ZINC000075105027 508083299 /nfs/dbraw/zinc/08/32/99/508083299.db2.gz DOYRWSWBEJNQIG-UHFFFAOYSA-N 0 2 354.815 2.885 50 0 FFAALN CC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O ZINC000097254613 508222008 /nfs/dbraw/zinc/22/20/08/508222008.db2.gz IAQNQCWONVAWPM-JTQLQIEISA-N 0 2 354.453 2.783 50 0 FFAALN Cc1cc2ncc(C(=O)N3CCCC[C@H]3CCc3ccccc3)c(=O)n2[nH]1 ZINC000102589333 508278284 /nfs/dbraw/zinc/27/82/84/508278284.db2.gz VAJSPWIGZBKJGK-KRWDZBQOSA-N 0 2 364.449 2.959 50 0 FFAALN COc1ccc([C@H](c2cc3c(cc2O)OCO3)C2C(=O)COC2=O)cc1 ZINC000199162824 509233621 /nfs/dbraw/zinc/23/36/21/509233621.db2.gz RIEROYUYIIFCAA-QGZVFWFLSA-N 0 2 356.330 2.630 50 0 FFAALN Cc1cccc([C@@H](NC(=O)N2CC[NH+](Cc3cccs3)CC2)C(=O)[O-])c1 ZINC000426475327 513951267 /nfs/dbraw/zinc/95/12/67/513951267.db2.gz CCRZKZKSYMDKEH-QGZVFWFLSA-N 0 2 373.478 2.710 50 0 FFAALN O=C(CSc1nc(=O)cc(O)n1C1CCCC1)NC1CCCCC1 ZINC000102137626 570827681 /nfs/dbraw/zinc/82/76/81/570827681.db2.gz MSRDQUBCEUMKCH-UHFFFAOYSA-N 0 2 351.472 2.605 50 0 FFAALN CN(C)c1cccc([C@H]2CCCN2C(=O)c2c[nH]c3c(cnn3C)c2=O)c1 ZINC000179506418 991281651 /nfs/dbraw/zinc/28/16/51/991281651.db2.gz NZKQJLVAJZGRPN-QGZVFWFLSA-N 0 2 365.437 2.717 50 0 FFAALN Cc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1 ZINC000009059900 207256577 /nfs/dbraw/zinc/25/65/77/207256577.db2.gz CSGFYPVOMMQVBX-UHFFFAOYSA-N 0 2 352.423 2.741 50 0 FFAALN CCCOc1ccc(-c2nnc(CCC(=O)NC(C)(C)C)c(=O)[nH]2)cc1 ZINC000034763773 208109257 /nfs/dbraw/zinc/10/92/57/208109257.db2.gz BRWCMRGKFGMWCY-UHFFFAOYSA-N 0 2 358.442 2.880 50 0 FFAALN CC(C)CNC(=O)CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O ZINC000034768124 208109749 /nfs/dbraw/zinc/10/97/49/208109749.db2.gz JWDDMJIEXUOLBV-UHFFFAOYSA-N 0 2 368.359 2.968 50 0 FFAALN Cc1nn(C)cc1S(=O)(=O)Nc1cnc(N2CCCC[C@H]2C)c(C)c1 ZINC000288513993 257198953 /nfs/dbraw/zinc/19/89/53/257198953.db2.gz FWQVBHJGDITNRC-CYBMUJFWSA-N 0 2 363.487 2.612 50 0 FFAALN O=C(O)c1cn(C2CC2)c2c(F)c(N3CCSCC3)c(F)cc2c1=O ZINC000005127391 132256231 /nfs/dbraw/zinc/25/62/31/132256231.db2.gz LXQKRMWLZNCAFF-UHFFFAOYSA-N 0 2 366.389 2.866 50 0 FFAALN CC(C)C(=O)Nc1ccc(N2CCN(c3cccc[nH+]3)CC2)cc1C(=O)[O-] ZINC000064589694 136133464 /nfs/dbraw/zinc/13/34/64/136133464.db2.gz KPYBYQCKTUGIHD-UHFFFAOYSA-N 0 2 368.437 2.701 50 0 FFAALN C[C@H](O)c1cccc(N2CCC(C(=O)[O-])(n3ccc(C(C)(C)C)n3)CC2)[nH+]1 ZINC000072433477 136147209 /nfs/dbraw/zinc/14/72/09/136147209.db2.gz FRLMAZIOHYVIIE-AWEZNQCLSA-N 0 2 372.469 2.709 50 0 FFAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)c3ccccc23)cc1 ZINC000000907188 506239310 /nfs/dbraw/zinc/23/93/10/506239310.db2.gz IPHBJCRHYUIHPN-UHFFFAOYSA-N 0 2 356.407 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/nfs/dbraw/zinc/06/16/68/207061668.db2.gz FLELWOIMNWMAEJ-JTQLQIEISA-N 0 2 373.463 2.716 50 0 FFAALN Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(F)cc1Cl ZINC000006859782 207173007 /nfs/dbraw/zinc/17/30/07/207173007.db2.gz VHAIRFOUEMKZPT-UHFFFAOYSA-N 0 2 373.818 2.658 50 0 FFAALN Cn1cc(C(=O)c2ccccc2O)cc1-c1nc(=O)c2sccc2[nH]1 ZINC000009458515 207272904 /nfs/dbraw/zinc/27/29/04/207272904.db2.gz WCDXKFMSDSNNOQ-UHFFFAOYSA-N 0 2 351.387 2.927 50 0 FFAALN CCCc1nc2[nH]c(C)nn2c(=O)c1NC(=O)Nc1cccc(C(C)=O)c1 ZINC000033048568 208068971 /nfs/dbraw/zinc/06/89/71/208068971.db2.gz RDYPTNMKTHTWKJ-UHFFFAOYSA-N 0 2 368.397 2.937 50 0 FFAALN CC[C@H](C)Oc1cccc(-c2nnc(CCC(=O)NC(C)C)c(=O)[nH]2)c1 ZINC000034764925 208109383 /nfs/dbraw/zinc/10/93/83/208109383.db2.gz BDLGZYBSFQUNHN-ZDUSSCGKSA-N 0 2 358.442 2.879 50 0 FFAALN CCCNC(=O)NS(=O)(=O)c1ccc(Nc2cccc(Cl)c2)nc1 ZINC000006184425 506471265 /nfs/dbraw/zinc/47/12/65/506471265.db2.gz PYJICIRONUXOPA-UHFFFAOYSA-N 0 2 368.846 2.877 50 0 FFAALN COC(=O)c1scc(C)c1NS(=O)(=O)c1ccc2c(c1)CCO2 ZINC000001030200 506243680 /nfs/dbraw/zinc/24/36/80/506243680.db2.gz PJIMZCLGHDAJBY-UHFFFAOYSA-N 0 2 353.421 2.579 50 0 FFAALN COC(=O)c1scc(C)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000001027092 506244215 /nfs/dbraw/zinc/24/42/15/506244215.db2.gz BUESFBAONSVXBM-UHFFFAOYSA-N 0 2 368.436 2.602 50 0 FFAALN CCOc1ccc(NC(=O)c2c(O)n3c4c(cccc4c2=O)CC3)cc1 ZINC000001242090 506256013 /nfs/dbraw/zinc/25/60/13/506256013.db2.gz HTXUSJXMKNYUAH-UHFFFAOYSA-N 0 2 350.374 2.914 50 0 FFAALN Cc1ncc2c(c1O)[C@H](c1c(=O)[nH]c(=S)n(-c3ccccc3)c1O)OC2 ZINC000002329620 506277454 /nfs/dbraw/zinc/27/74/54/506277454.db2.gz MGVNYDWXJFJXRZ-OAHLLOKOSA-N 0 2 369.402 2.629 50 0 FFAALN Cn1cc(S(=O)(=O)Nc2cnn(Cc3cccc4ccccc43)c2)cn1 ZINC000002803860 506294771 /nfs/dbraw/zinc/29/47/71/506294771.db2.gz NXULLKAJYZRMNT-UHFFFAOYSA-N 0 2 367.434 2.619 50 0 FFAALN COc1cc(NC(=O)c2c(O)cc(F)cc2F)ccc1N1CCOC1=O ZINC000066054047 506419687 /nfs/dbraw/zinc/41/96/87/506419687.db2.gz NMUYVIZUVFXWQE-UHFFFAOYSA-N 0 2 364.304 2.888 50 0 FFAALN Cc1ccc2[nH]c(=O)c(Cc3c(O)c4cc(C)ccc4[nH]c3=O)c(O)c2c1 ZINC000011535496 506780271 /nfs/dbraw/zinc/78/02/71/506780271.db2.gz IWENJXLLHPNZBT-UHFFFAOYSA-N 0 2 362.385 2.988 50 0 biogenic FFAALN Cc1ccc(S(=O)(=O)Nc2cccc(CN3CCOC3=O)c2)s1 ZINC000055609518 506797160 /nfs/dbraw/zinc/79/71/60/506797160.db2.gz DLAPDHLZMIZIJD-UHFFFAOYSA-N 0 2 352.437 2.810 50 0 FFAALN COc1cc2[nH]c(O)c(C(=O)N[C@@H](C)c3ccccc3)c(=O)c2cc1OC ZINC000017029090 507113830 /nfs/dbraw/zinc/11/38/30/507113830.db2.gz YDSSPXRGUGAOQG-NSHDSACASA-N 0 2 368.389 2.742 50 0 biogenic FFAALN O=C([O-])[C@H]1c2[nH+]c[nH]c2CCN1C(=O)CCc1ccc(-c2cccs2)o1 ZINC000072424861 507788468 /nfs/dbraw/zinc/78/84/68/507788468.db2.gz WUYVVYCYXFZFNT-QGZVFWFLSA-N 0 2 371.418 2.874 50 0 FFAALN COCC(=O)Nc1cc(C(=O)[O-])cc2[nH+]cn(CCc3ccccc3)c21 ZINC000299758298 511669670 /nfs/dbraw/zinc/66/96/70/511669670.db2.gz OAURRSBMVUDANU-UHFFFAOYSA-N 0 2 353.378 2.562 50 0 FFAALN CN1CC[NH+](Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)[O-])CC1 ZINC000299779741 511677388 /nfs/dbraw/zinc/67/73/88/511677388.db2.gz QIEGAWWXBXBGTH-UHFFFAOYSA-N 0 2 358.413 2.704 50 0 FFAALN COc1ccc(COCCCC(=O)N2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)cc1 ZINC000408518109 513084330 /nfs/dbraw/zinc/08/43/30/513084330.db2.gz UPRLSHJASGGTQK-MRXNPFEDSA-N 0 2 374.441 2.570 50 0 FFAALN O=S(=O)(Nc1cccc2ncccc21)c1cnn(C2CCOCC2)c1 ZINC000135729618 728738907 /nfs/dbraw/zinc/73/89/07/728738907.db2.gz LQVRNGHVYDHECJ-UHFFFAOYSA-N 0 2 358.423 2.584 50 0 FFAALN O=C([O-])COc1cccc(NC(=O)/C=C/c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000170592063 995110460 /nfs/dbraw/zinc/11/04/60/995110460.db2.gz NJBHYPPJOKWDSJ-RMKNXTFCSA-N 0 2 363.373 2.988 50 0 FFAALN Cc1cc(C(=O)NCC2CCN(c3cc[nH+]c(C(=O)[O-])c3)CC2)c(C)o1 ZINC000952970364 1011016751 /nfs/dbraw/zinc/01/67/51/1011016751.db2.gz RKRDDXGCUHUBFH-UHFFFAOYSA-N 0 2 357.410 2.636 50 0 FFAALN CCOc1ccc(Cc2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)cc1 ZINC000001083568 219366101 /nfs/dbraw/zinc/36/61/01/219366101.db2.gz AKJKGCHTRNXGLK-QGZVFWFLSA-N 0 2 352.390 2.523 50 0 FFAALN CCOc1ccc(Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 ZINC000001083568 219366103 /nfs/dbraw/zinc/36/61/03/219366103.db2.gz AKJKGCHTRNXGLK-QGZVFWFLSA-N 0 2 352.390 2.523 50 0 FFAALN Cc1ccc(Cc2c(C)nc3[n-]c(C[NH2+]Cc4ccccc4)nn3c2=O)cc1 ZINC000101802943 209231454 /nfs/dbraw/zinc/23/14/54/209231454.db2.gz AWFWJKCVBUMUQV-UHFFFAOYSA-N 0 2 373.460 2.915 50 0 FFAALN COc1ccc(Cl)cc1N1C(=O)[C@H]2ON=C(c3ccc(F)cc3)C2=C1O ZINC000101181436 209221390 /nfs/dbraw/zinc/22/13/90/209221390.db2.gz MXDJODZNQGUNRS-ZBFHGGJFSA-N 0 2 374.755 2.780 50 0 FFAALN Cc1ccc(-c2csc(NC(=O)CSc3nncc(=O)[nH]3)n2)cc1 ZINC000004317424 207012549 /nfs/dbraw/zinc/01/25/49/207012549.db2.gz MHCUEBOTMVOQNG-UHFFFAOYSA-N 0 2 359.436 2.740 50 0 FFAALN O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000006742288 207160083 /nfs/dbraw/zinc/16/00/83/207160083.db2.gz BBIVYBWGMMORSX-DLBZAZTESA-N 0 2 364.873 2.875 50 0 FFAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000007850168 207209522 /nfs/dbraw/zinc/20/95/22/207209522.db2.gz ZPDLVTZMPNYZMN-OAHLLOKOSA-N 0 2 361.467 2.898 50 0 FFAALN CCOc1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000007850168 207209526 /nfs/dbraw/zinc/20/95/26/207209526.db2.gz ZPDLVTZMPNYZMN-OAHLLOKOSA-N 0 2 361.467 2.898 50 0 FFAALN CC(=O)Nc1nc2cc(NS(=O)(=O)c3c(C)noc3C)ccc2s1 ZINC000033116457 208073048 /nfs/dbraw/zinc/07/30/48/208073048.db2.gz RJGKFQYHSGINHI-UHFFFAOYSA-N 0 2 366.424 2.660 50 0 FFAALN CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2ccccc2OC)c1C ZINC000075348060 208194300 /nfs/dbraw/zinc/19/43/00/208194300.db2.gz TUIVXPXQRGZHSS-UHFFFAOYSA-N 0 2 352.412 2.618 50 0 FFAALN CC[C@@H](C)N(C(=O)CS(=O)(=O)c1nc2ccccc2[nH]1)[C@H](C)CC ZINC000040152115 208235424 /nfs/dbraw/zinc/23/54/24/208235424.db2.gz AQDJYRVBSYEDHY-CHWSQXEVSA-N 0 2 351.472 2.762 50 0 FFAALN O=C([O-])[C@H]1CCC[N@@H+]1CC(=O)N[C@H](Cc1ccccc1)c1ccccc1 ZINC000299738574 208325034 /nfs/dbraw/zinc/32/50/34/208325034.db2.gz CGYIKPPFNADDOF-RTBURBONSA-N 0 2 352.434 2.636 50 0 FFAALN O=C([O-])[C@H]1CCC[N@H+]1CC(=O)N[C@H](Cc1ccccc1)c1ccccc1 ZINC000299738574 208325040 /nfs/dbraw/zinc/32/50/40/208325040.db2.gz CGYIKPPFNADDOF-RTBURBONSA-N 0 2 352.434 2.636 50 0 FFAALN CN(CCC(=O)[O-])C(=O)[C@@H](c1cccc(Br)c1)[NH+]1CCCC1 ZINC000299750614 208359362 /nfs/dbraw/zinc/35/93/62/208359362.db2.gz OBUGRWSHDXYJNH-OAHLLOKOSA-N 0 2 369.259 2.519 50 0 FFAALN Cc1cc(C(=O)N2CCc3[nH]c[nH+]c3[C@@H]2C(=O)[O-])c(-c2ccccc2)o1 ZINC000095387004 209044877 /nfs/dbraw/zinc/04/48/77/209044877.db2.gz PQNCINHJDVPKQX-MRXNPFEDSA-N 0 2 351.362 2.802 50 0 FFAALN CCOc1cc(F)cc([C@H](C(=O)[O-])N2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000095386921 209043321 /nfs/dbraw/zinc/04/33/21/209043321.db2.gz MPKMOVUJYAMYGV-LJQANCHMSA-N 0 2 373.428 2.563 50 0 FFAALN C[C@H](C(=O)N(C)C)S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000278624544 256332578 /nfs/dbraw/zinc/33/25/78/256332578.db2.gz SSNOIPKGWIZGKH-SSDOTTSWSA-N 0 2 358.769 2.577 50 0 FFAALN CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3cccc(C)n3)cc21 ZINC000032943680 506316780 /nfs/dbraw/zinc/31/67/80/506316780.db2.gz RYDOCXFZCMEBDC-UHFFFAOYSA-N 0 2 363.464 2.649 50 0 FFAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)Nc3ccc(F)cc3)C2=O)cc1 ZINC000005070610 506419042 /nfs/dbraw/zinc/41/90/42/506419042.db2.gz NOAKOJQXUMVANS-WJDWOHSUSA-N 0 2 369.352 2.803 50 0 FFAALN COC(=O)NC(=O)c1c(C)c(C)sc1NC(=O)COc1ccccc1 ZINC000005145084 506424766 /nfs/dbraw/zinc/42/47/66/506424766.db2.gz IQOMOPABPKFVKS-UHFFFAOYSA-N 0 2 362.407 2.879 50 0 FFAALN Cc1ccccc1-n1nnnc1SCc1nc(=O)c2sccc2[nH]1 ZINC000006619275 506492617 /nfs/dbraw/zinc/49/26/17/506492617.db2.gz UZTRVOBOLORVRQ-UHFFFAOYSA-N 0 2 356.436 2.561 50 0 FFAALN COc1cc(NS(=O)(=O)c2cc(F)ccc2F)ccc1NC(C)=O ZINC000055616105 506798519 /nfs/dbraw/zinc/79/85/19/506798519.db2.gz VHJBZFPCBOXFSF-UHFFFAOYSA-N 0 2 356.350 2.733 50 0 FFAALN CCOC(=O)[C@@H](CC)SC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 ZINC000012361137 506853279 /nfs/dbraw/zinc/85/32/79/506853279.db2.gz LMJOMRZLWWGNNV-SNVBAGLBSA-N 0 2 362.860 2.885 50 0 FFAALN O=C(c1cnn(C(=O)c2cccnc2)c1)c1cc(Br)ccc1O ZINC000014200172 506978878 /nfs/dbraw/zinc/97/88/78/506978878.db2.gz LLWNOTQORPMQTP-UHFFFAOYSA-N 0 2 372.178 2.666 50 0 FFAALN CCc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1 ZINC000020574716 507226397 /nfs/dbraw/zinc/22/63/97/507226397.db2.gz ZAZGZHXNGIJKCI-UHFFFAOYSA-N 0 2 361.448 2.862 50 0 FFAALN CC(=O)Nc1cccc(CNC(=O)Nc2ccc(-c3nc(=O)o[nH]3)cc2)c1 ZINC000058391727 507410378 /nfs/dbraw/zinc/41/03/78/507410378.db2.gz XSQVEMGKSIPJMY-UHFFFAOYSA-N 0 2 367.365 2.722 50 0 FFAALN Cc1cc(C)c(C)c2occ(CC(=O)N3CCc4[nH]c[nH+]c4[C@H]3C(=O)[O-])c21 ZINC000072428283 507789407 /nfs/dbraw/zinc/78/94/07/507789407.db2.gz BGNQWBJQVFVSPK-SFHVURJKSA-N 0 2 367.405 2.834 50 0 FFAALN Cc1cc(C)n(-c2ccc(F)cc2C[N@@H+]2CCc3nc[nH]c3[C@H]2C(=O)[O-])n1 ZINC000072432940 507790678 /nfs/dbraw/zinc/79/06/78/507790678.db2.gz PSBJASUXAHJILI-SFHVURJKSA-N 0 2 369.400 2.535 50 0 FFAALN Cc1cc(C)n(-c2ccc(F)cc2C[N@H+]2CCc3nc[nH]c3[C@H]2C(=O)[O-])n1 ZINC000072432940 507790680 /nfs/dbraw/zinc/79/06/80/507790680.db2.gz PSBJASUXAHJILI-SFHVURJKSA-N 0 2 369.400 2.535 50 0 FFAALN Cc1cc2nc(C[N@H+]3CCC[C@@H]3c3nc4ccccc4n3C)cc(=O)n2[n-]1 ZINC000077420728 508314456 /nfs/dbraw/zinc/31/44/56/508314456.db2.gz ZUUPYBVQSPUBKX-QGZVFWFLSA-N 0 2 362.437 2.555 50 0 FFAALN Cc1cc2nc(C[N@@H+]3CCC[C@@H]3c3nc4ccccc4n3C)cc(=O)n2[n-]1 ZINC000077420728 508314458 /nfs/dbraw/zinc/31/44/58/508314458.db2.gz ZUUPYBVQSPUBKX-QGZVFWFLSA-N 0 2 362.437 2.555 50 0 FFAALN COc1cc(O)cc(NS(=O)(=O)c2cnn(-c3ccccc3F)c2)c1 ZINC000225564588 509376481 /nfs/dbraw/zinc/37/64/81/509376481.db2.gz VKKCMAZUMTYGOZ-UHFFFAOYSA-N 0 2 363.370 2.526 50 0 FFAALN CCCc1nnc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)o1 ZINC000170609134 509680205 /nfs/dbraw/zinc/68/02/05/509680205.db2.gz HYAPCXXGCXQDQW-UHFFFAOYSA-N 0 2 351.306 2.722 50 0 FFAALN Cc1ccc(-c2cc(C(=O)N(C)Cc3nc(=O)c4sccc4[nH]3)[nH]n2)o1 ZINC000091625579 525715566 /nfs/dbraw/zinc/71/55/66/525715566.db2.gz NMVIAKIHWALBDB-UHFFFAOYSA-N 0 2 369.406 2.548 50 0 FFAALN CCS(=O)(=O)Nc1cc2[nH+]c(-c3ccccc3)n(C)c2c(C(=O)[O-])c1 ZINC000299794638 210036641 /nfs/dbraw/zinc/03/66/41/210036641.db2.gz KYVGPKZURMCYOE-UHFFFAOYSA-N 0 2 359.407 2.700 50 0 FFAALN O=C(NCC[C@H]1CCCO1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000023189940 211380399 /nfs/dbraw/zinc/38/03/99/211380399.db2.gz VHQBTCNVEKBAMI-OAHLLOKOSA-N 0 2 366.408 2.502 50 0 FFAALN O=C(NC[C@H](c1cccs1)N1CCOCC1)C1=Cc2ccccc2OC1 ZINC000023200126 211379703 /nfs/dbraw/zinc/37/97/03/211379703.db2.gz RZOSSLOJWNWMTP-QGZVFWFLSA-N 0 2 370.474 2.714 50 0 FFAALN Cc1noc(C)c1CSCC(=O)Nc1ccc(Cn2cncn2)cc1 ZINC000023176022 211379303 /nfs/dbraw/zinc/37/93/03/211379303.db2.gz JRNASSVJXFFRDN-UHFFFAOYSA-N 0 2 357.439 2.803 50 0 FFAALN Cc1cc(C(=O)OCC(=O)NCc2cccc(NC(=O)C3CC3)c2)c(C)o1 ZINC000023207222 211379160 /nfs/dbraw/zinc/37/91/60/211379160.db2.gz VEQLGHKSCFTCJF-UHFFFAOYSA-N 0 2 370.405 2.718 50 0 FFAALN COc1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[nH]2)c1 ZINC000016806814 211170562 /nfs/dbraw/zinc/17/05/62/211170562.db2.gz KUKIVRUQXFAGFL-UHFFFAOYSA-N 0 2 368.418 2.984 50 0 FFAALN CCC(CC)NC(=O)CSc1nnc(-c2ccc(OC)cc2)c(=O)[nH]1 ZINC000012986826 211015710 /nfs/dbraw/zinc/01/57/10/211015710.db2.gz HXBCIDLGTLSVLJ-UHFFFAOYSA-N 0 2 362.455 2.650 50 0 FFAALN CC[NH+]1CCN([C@@H](c2cccs2)c2sc3nc(C)nn3c2[O-])CC1 ZINC000020216030 220318960 /nfs/dbraw/zinc/31/89/60/220318960.db2.gz DTLHFNMTISVOMG-ZDUSSCGKSA-N 0 2 363.512 2.593 50 0 FFAALN CCOc1ccc(NS(=O)(=O)c2c(C)nc3sc(CC)nn32)cc1 ZINC000065183746 221175853 /nfs/dbraw/zinc/17/58/53/221175853.db2.gz PAJPPPYDHZAFPW-UHFFFAOYSA-N 0 2 366.468 2.861 50 0 FFAALN COc1cccc(N2CC[N@H+](Cc3ccccc3C(=O)[O-])[C@@H](C)C2=O)c1 ZINC000067975578 221311438 /nfs/dbraw/zinc/31/14/38/221311438.db2.gz HWRGBEOABMBFGX-AWEZNQCLSA-N 0 2 354.406 2.631 50 0 FFAALN COc1cccc(N2CC[N@@H+](Cc3ccccc3C(=O)[O-])[C@@H](C)C2=O)c1 ZINC000067975578 221311441 /nfs/dbraw/zinc/31/14/41/221311441.db2.gz HWRGBEOABMBFGX-AWEZNQCLSA-N 0 2 354.406 2.631 50 0 FFAALN Cc1cc(C)cc(N2CCC([N@@H+]3CCn4nc(C(=O)[O-])cc4C3)CC2)c1 ZINC000065421599 136136253 /nfs/dbraw/zinc/13/62/53/136136253.db2.gz SZKPXECASADDGM-UHFFFAOYSA-N 0 2 354.454 2.683 50 0 FFAALN Cc1cc(C)cc(N2CCC([N@H+]3CCn4nc(C(=O)[O-])cc4C3)CC2)c1 ZINC000065421599 136136254 /nfs/dbraw/zinc/13/62/54/136136254.db2.gz SZKPXECASADDGM-UHFFFAOYSA-N 0 2 354.454 2.683 50 0 FFAALN O=C1[C@H]2ON=C(c3cccnc3)C2=C(O)N1c1ccc(Cl)cc1Cl ZINC000101247039 222267010 /nfs/dbraw/zinc/26/70/10/222267010.db2.gz UZWCWIYCTWPDRO-OCCSQVGLSA-N 0 2 362.172 2.681 50 0 FFAALN O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2ccon2)s1 ZINC000001032475 506243753 /nfs/dbraw/zinc/24/37/53/506243753.db2.gz ZYXJJZLPUMCQQN-UHFFFAOYSA-N 0 2 364.404 2.975 50 0 FFAALN Cc1cccc(-c2nnc(CCC(=O)NCc3ccccc3F)c(=O)[nH]2)c1 ZINC000034768746 506369826 /nfs/dbraw/zinc/36/98/26/506369826.db2.gz BBIPGPPEHKJFHI-UHFFFAOYSA-N 0 2 366.396 2.941 50 0 FFAALN O=C(CCc1nnc(-c2ccccc2)[nH]c1=O)NCCCc1ccccc1 ZINC000034767708 506370638 /nfs/dbraw/zinc/37/06/38/506370638.db2.gz 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/nfs/dbraw/zinc/06/97/38/521069738.db2.gz LZHKKTDIANNUGO-KHPPLWFESA-N 0 2 372.446 2.921 50 0 FFAALN CC1CCC(NC(=O)CSc2nc(=O)cc(O)n2C2CCCC2)CC1 ZINC000102137618 570827708 /nfs/dbraw/zinc/82/77/08/570827708.db2.gz PZNVGGNWKIVSJX-UHFFFAOYSA-N 0 2 365.499 2.851 50 0 FFAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c(OC)c1 ZINC000000754339 219318283 /nfs/dbraw/zinc/31/82/83/219318283.db2.gz TWSTVZBEFBQGQE-WMZOPIPTSA-N 0 2 352.390 2.873 50 0 biogenic FFAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1 ZINC000001034676 219356255 /nfs/dbraw/zinc/35/62/55/219356255.db2.gz UTZACFRSYOOJCW-UHFFFAOYSA-N 0 2 370.434 2.846 50 0 FFAALN Cc1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)n2ncnc2n1 ZINC000225396325 222837728 /nfs/dbraw/zinc/83/77/28/222837728.db2.gz UTCYWUIPAFBRKJ-UHFFFAOYSA-N 0 2 358.210 2.540 50 0 FFAALN COc1ccc(NS(=O)(=O)c2ccc(OC)cc2OC)c(OC)c1 ZINC000017073163 220202830 /nfs/dbraw/zinc/20/28/30/220202830.db2.gz USFYGINLRGMGBH-UHFFFAOYSA-N 0 2 353.396 2.522 50 0 FFAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccccc1Cl)N1CCOCC1)S2 ZINC000022626660 220392251 /nfs/dbraw/zinc/39/22/51/220392251.db2.gz ADMCWHAABMWCHC-CYBMUJFWSA-N 0 2 364.858 2.880 50 0 FFAALN CCOc1ccccc1NS(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Cl ZINC000064976590 221159446 /nfs/dbraw/zinc/15/94/46/221159446.db2.gz ZUTKWMHUZUQATG-UHFFFAOYSA-N 0 2 367.814 2.709 50 0 FFAALN CCc1ccccc1NS(=O)(=O)c1cc(-c2ccc(=O)[nH]n2)cs1 ZINC000065119297 221170600 /nfs/dbraw/zinc/17/06/00/221170600.db2.gz PGOOGRHJQLFRGW-UHFFFAOYSA-N 0 2 361.448 2.862 50 0 FFAALN Cc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)s1 ZINC000101762205 222283472 /nfs/dbraw/zinc/28/34/72/222283472.db2.gz JWSSMLKCBFDHRW-GFCCVEGCSA-N 0 2 374.466 2.556 50 0 FFAALN Cc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2)s1 ZINC000101762205 222283476 /nfs/dbraw/zinc/28/34/76/222283476.db2.gz JWSSMLKCBFDHRW-GFCCVEGCSA-N 0 2 374.466 2.556 50 0 FFAALN O=C(CSc1nncc(=O)[nH]1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000005626215 506451896 /nfs/dbraw/zinc/45/18/96/506451896.db2.gz WYUXHZUVNRBMDL-UHFFFAOYSA-N 0 2 364.736 2.568 50 0 FFAALN C[C@H](NC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1)c1ccccc1 ZINC000001282225 506258723 /nfs/dbraw/zinc/25/87/23/506258723.db2.gz YVOLDOCGAIDGIH-ZDUSSCGKSA-N 0 2 366.446 2.801 50 0 FFAALN Cc1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)[nH]c1=O ZINC000004911686 506406193 /nfs/dbraw/zinc/40/61/93/506406193.db2.gz FLELWOIMNWMAEJ-SNVBAGLBSA-N 0 2 373.463 2.716 50 0 FFAALN O=S(=O)(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1F ZINC000006315729 506476501 /nfs/dbraw/zinc/47/65/01/506476501.db2.gz KHIOELFQHHBXCM-UHFFFAOYSA-N 0 2 365.354 2.623 50 0 FFAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000007850172 506596355 /nfs/dbraw/zinc/59/63/55/506596355.db2.gz ZPDLVTZMPNYZMN-HNNXBMFYSA-N 0 2 361.467 2.898 50 0 FFAALN CCOc1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000007850172 506596366 /nfs/dbraw/zinc/59/63/66/506596366.db2.gz ZPDLVTZMPNYZMN-HNNXBMFYSA-N 0 2 361.467 2.898 50 0 FFAALN CCc1c(O)nc(SCC(=O)Nc2cccc3ccccc32)[nH]c1=O ZINC000008573204 506658796 /nfs/dbraw/zinc/65/87/96/506658796.db2.gz IKKLIBLPRCYADF-UHFFFAOYSA-N 0 2 355.419 2.922 50 0 FFAALN COc1cc(S(=O)(=O)Nc2ccccn2)c(C)cc1Br ZINC000011613765 506783347 /nfs/dbraw/zinc/78/33/47/506783347.db2.gz XPOLBCORNDRMEN-UHFFFAOYSA-N 0 2 357.229 2.962 50 0 FFAALN CCCN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1n[nH]c2ccccc21 ZINC000012507360 506870667 /nfs/dbraw/zinc/87/06/67/506870667.db2.gz CNXFEYFIIXRDAZ-UHFFFAOYSA-N 0 2 367.434 2.913 50 0 FFAALN O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cc(Cl)ccc1Cl ZINC000014792469 507000075 /nfs/dbraw/zinc/00/00/75/507000075.db2.gz FQZKDLOMNLVHDW-UHFFFAOYSA-N 0 2 356.209 2.893 50 0 FFAALN O=c1[nH]c(=S)[nH]c2c3c4c(c(N5CCOCC5)nc3sc21)CCC4 ZINC000018177614 507143288 /nfs/dbraw/zinc/14/32/88/507143288.db2.gz YXRORORPMLIQIE-UHFFFAOYSA-N 0 2 360.464 2.933 50 0 FFAALN O=C([O-])c1ccccc1-c1cn(CCc2[nH]c3ccc(F)cc3[nH+]2)nn1 ZINC000095363135 508176682 /nfs/dbraw/zinc/17/66/82/508176682.db2.gz FPSBYLXNYACHPA-UHFFFAOYSA-N 0 2 351.341 2.901 50 0 FFAALN CSc1ccccc1[C@@H](C(=O)[O-])N1CC[NH+](Cc2cccnc2)CC1 ZINC000095363129 508176737 /nfs/dbraw/zinc/17/67/37/508176737.db2.gz APHOMWXKLCJVIZ-SFHVURJKSA-N 0 2 357.479 2.747 50 0 FFAALN O=C([O-])[C@@H](c1ccc(Cl)c(F)c1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000095383103 508181284 /nfs/dbraw/zinc/18/12/84/508181284.db2.gz MLFWOEVTMLFYQT-QGZVFWFLSA-N 0 2 363.820 2.818 50 0 FFAALN O=C([O-])[C@@H](c1ccc(O)cc1)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000095498323 508189843 /nfs/dbraw/zinc/18/98/43/508189843.db2.gz ZALZATDQIAXXOB-GOSISDBHSA-N 0 2 360.841 2.989 50 0 FFAALN Cc1ncc(CN2CCN(C(=O)c3cc(F)cc(Cl)c3O)CC2)s1 ZINC000151118674 508960495 /nfs/dbraw/zinc/96/04/95/508960495.db2.gz GAZUIPZDXRZNHU-UHFFFAOYSA-N 0 2 369.849 2.908 50 0 FFAALN C[C@@H](Oc1ccc(C[NH+]2CCC(c3nc[nH]n3)CC2)cc1Cl)C(=O)[O-] ZINC000215230486 509247179 /nfs/dbraw/zinc/24/71/79/509247179.db2.gz MDUNHTSBLXLEDA-LLVKDONJSA-N 0 2 364.833 2.690 50 0 FFAALN O=S(=O)(/C=C\c1ccccc1Cl)Nc1ncn(-c2ccccn2)n1 ZINC000222096543 509311900 /nfs/dbraw/zinc/31/19/00/509311900.db2.gz WDNGQQCOMGTHJQ-NTMALXAHSA-N 0 2 361.814 2.728 50 0 FFAALN COc1ccc(NS(=O)(=O)c2ccc(SC(F)(F)F)cc2)nn1 ZINC000170609087 509679019 /nfs/dbraw/zinc/67/90/19/509679019.db2.gz LOOOUMVAKYMHCE-UHFFFAOYSA-N 0 2 365.358 2.898 50 0 FFAALN O=C([O-])C[N@@H+]1CCC[C@@H]1c1nc(Cc2ccc(Br)cc2)no1 ZINC000238155991 509828472 /nfs/dbraw/zinc/82/84/72/509828472.db2.gz YSBSFTQUQLVNPH-GFCCVEGCSA-N 0 2 366.215 2.644 50 0 FFAALN O=C([O-])C[N@H+]1CCC[C@@H]1c1nc(Cc2ccc(Br)cc2)no1 ZINC000238155991 509828482 /nfs/dbraw/zinc/82/84/82/509828482.db2.gz YSBSFTQUQLVNPH-GFCCVEGCSA-N 0 2 366.215 2.644 50 0 FFAALN Cc1ccc2c(=O)c(C(=O)N3C[C@@H](c4ccsc4)[C@H](CO)C3)c[nH]c2n1 ZINC000187913027 510498074 /nfs/dbraw/zinc/49/80/74/510498074.db2.gz DVMDWDFZELYTGO-BBRMVZONSA-N 0 2 369.446 2.553 50 0 FFAALN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c(OC)c1 ZINC000000754340 219317693 /nfs/dbraw/zinc/31/76/93/219317693.db2.gz TWSTVZBEFBQGQE-FUHWJXTLSA-N 0 2 352.390 2.873 50 0 biogenic FFAALN COC(=O)c1cccc(S(=O)(=O)Nc2cnc(-c3ccccc3)nc2)c1 ZINC000012740236 220023788 /nfs/dbraw/zinc/02/37/88/220023788.db2.gz CXLFXUULXQKFHM-UHFFFAOYSA-N 0 2 369.402 2.731 50 0 FFAALN CCc1ccc(OCC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1 ZINC000012752868 220024414 /nfs/dbraw/zinc/02/44/14/220024414.db2.gz QWXKZCRAPINDOU-UHFFFAOYSA-N 0 2 357.435 2.584 50 0 FFAALN CN(C)C(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000013849480 220098593 /nfs/dbraw/zinc/09/85/93/220098593.db2.gz INSUAIMFHHMBAR-UHFFFAOYSA-N 0 2 358.872 2.833 50 0 FFAALN O=C(CSc1nc(O)cc(=O)[nH]1)N(c1ccccc1)c1ccccc1 ZINC000018042568 220221251 /nfs/dbraw/zinc/22/12/51/220221251.db2.gz JYVALTAMHSZGRR-UHFFFAOYSA-N 0 2 353.403 2.933 50 0 FFAALN O=C([O-])c1cccnc1C[N@@H+]1CCC[C@H]1c1nc(-c2ccncc2)no1 ZINC000065425747 221217188 /nfs/dbraw/zinc/21/71/88/221217188.db2.gz ZUPWMPKQNVIJKY-HNNXBMFYSA-N 0 2 351.366 2.562 50 0 FFAALN O=C([O-])c1cccnc1C[N@H+]1CCC[C@H]1c1nc(-c2ccncc2)no1 ZINC000065425747 221217192 /nfs/dbraw/zinc/21/71/92/221217192.db2.gz ZUPWMPKQNVIJKY-HNNXBMFYSA-N 0 2 351.366 2.562 50 0 FFAALN C[C@@H](c1nnc(SCC(=O)[O-])n1-c1cccc(Cl)c1)n1cc[nH+]c1 ZINC000067840181 221292199 /nfs/dbraw/zinc/29/21/99/221292199.db2.gz VKVWHHPCEFZXKC-JTQLQIEISA-N 0 2 363.830 2.903 50 0 FFAALN CC(C)Oc1cccc([C@@H](C(=O)[O-])N2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000095371823 221874768 /nfs/dbraw/zinc/87/47/68/221874768.db2.gz VHXJAUFBYCXIBE-FQEVSTJZSA-N 0 2 369.465 2.812 50 0 FFAALN CN(C(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1)c1ccccc1 ZINC000005625560 263342170 /nfs/dbraw/zinc/34/21/70/263342170.db2.gz NQUGBYITVLDYTA-UHFFFAOYSA-N 0 2 352.419 2.587 50 0 FFAALN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2nc(=S)[nH][nH]2)cc1 ZINC000001509624 506264199 /nfs/dbraw/zinc/26/41/99/506264199.db2.gz ZKEOEPQUCICAAQ-UHFFFAOYSA-N 0 2 374.447 2.808 50 0 FFAALN O=C(CCCn1c(=O)c2sccc2[nH]c1=S)Nc1nccs1 ZINC000002925438 506302201 /nfs/dbraw/zinc/30/22/01/506302201.db2.gz UTPRRSLFMRMIKO-UHFFFAOYSA-N 0 2 352.466 2.996 50 0 FFAALN COc1ccccc1-n1cnnc1SCc1nc(=O)c2sccc2[nH]1 ZINC000003302280 506320435 /nfs/dbraw/zinc/32/04/35/506320435.db2.gz IBNLFDSLXGNSCI-UHFFFAOYSA-N 0 2 371.447 2.866 50 0 FFAALN O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000004179532 506363814 /nfs/dbraw/zinc/36/38/14/506363814.db2.gz JLTLXEFNRIBPCX-BDJRERGKSA-N 0 2 354.450 2.511 50 0 FFAALN COc1cccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)c1 ZINC000034764585 506369956 /nfs/dbraw/zinc/36/99/56/506369956.db2.gz OIFZAWWLJJSJFB-UHFFFAOYSA-N 0 2 364.405 2.502 50 0 FFAALN O=C(CCc1nnc(-c2ccc(Cl)cc2)[nH]c1=O)NCc1ccccn1 ZINC000034768116 506371069 /nfs/dbraw/zinc/37/10/69/506371069.db2.gz PGZDEGZCGXQHHJ-UHFFFAOYSA-N 0 2 369.812 2.542 50 0 FFAALN O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000006726759 506500187 /nfs/dbraw/zinc/50/01/87/506500187.db2.gz CMRMAQFDMFBWPC-IRXDYDNUSA-N 0 2 362.857 2.651 50 0 FFAALN O=C([O-])[C@H]1C2CCC(CC2)[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000006727044 506500524 /nfs/dbraw/zinc/50/05/24/506500524.db2.gz BEYAEIJMMUGRIU-VHZYLWGESA-N 0 2 374.456 2.607 50 0 FFAALN O=C(/C=C/c1cc2c(c(Cl)c1)OCO2)NS(=O)(=O)c1cccs1 ZINC000042243169 506612488 /nfs/dbraw/zinc/61/24/88/506612488.db2.gz RLDPWKQKVWTTBG-ONEGZZNKSA-N 0 2 371.823 2.649 50 0 FFAALN CN1c2cc(NS(=O)(=O)c3cccs3)ccc2OCC(C)(C)C1=O ZINC000009169776 506686295 /nfs/dbraw/zinc/68/62/95/506686295.db2.gz VQTVKZCIFUHVJG-UHFFFAOYSA-N 0 2 366.464 2.930 50 0 FFAALN CC[C@@H](C)c1c(O)nc(SCC(=O)Nc2ccccc2OC)[nH]c1=O ZINC000009310870 506689524 /nfs/dbraw/zinc/68/95/24/506689524.db2.gz QVUNEIQCRABDCI-SNVBAGLBSA-N 0 2 363.439 2.728 50 0 FFAALN CCc1c(O)nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000010059011 506724991 /nfs/dbraw/zinc/72/49/91/506724991.db2.gz KXZBSEOXKDHADM-MRVPVSSYSA-N 0 2 353.831 2.811 50 0 FFAALN O=C(CCc1cc(=O)[nH]o1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21 ZINC000072475147 507795462 /nfs/dbraw/zinc/79/54/62/507795462.db2.gz BEPZDQJYKQBORU-BBTUJRGHSA-N 0 2 370.449 2.992 50 0 FFAALN COc1ccc(Oc2ccc(S(=O)(=O)Nc3noc(C)n3)cc2)cc1 ZINC000089718476 507859217 /nfs/dbraw/zinc/85/92/17/507859217.db2.gz GAZNWPQIEUMXRX-UHFFFAOYSA-N 0 2 361.379 2.980 50 0 FFAALN CCOc1cc(F)cc([C@H](C(=O)[O-])N2CC[NH+](Cc3cccnc3)CC2)c1 ZINC000095372313 508179290 /nfs/dbraw/zinc/17/92/90/508179290.db2.gz MIMCGLCLXABNHL-LJQANCHMSA-N 0 2 373.428 2.563 50 0 FFAALN Cn1ccnc1CN1CC[NH+]([C@@H](C(=O)[O-])c2csc3ccccc32)CC1 ZINC000095384515 508182234 /nfs/dbraw/zinc/18/22/34/508182234.db2.gz POWHZMJLIYEMHK-GOSISDBHSA-N 0 2 370.478 2.578 50 0 FFAALN O=C(CCNc1nc(Cl)nc2[nH]cnc21)Nc1cccc2[nH]ccc21 ZINC000095478652 508188958 /nfs/dbraw/zinc/18/89/58/508188958.db2.gz DQSQWUFXLLCAMI-UHFFFAOYSA-N 0 2 355.789 2.928 50 0 FFAALN Cn1cc[nH+]c1[C@@H](Nc1nccc(-c2cc(C(=O)[O-])ccn2)n1)C1CC1 ZINC000077375600 508307015 /nfs/dbraw/zinc/30/70/15/508307015.db2.gz PLKBSVYWDBBELS-HNNXBMFYSA-N 0 2 350.382 2.534 50 0 FFAALN CCOc1ccc(-c2ccnc(NCc3[nH+]ccn3C)n2)cc1C(=O)[O-] ZINC000077471033 508320684 /nfs/dbraw/zinc/32/06/84/508320684.db2.gz PUOVQAALAZIALI-UHFFFAOYSA-N 0 2 353.382 2.586 50 0 FFAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1nc(-c2ccc(Br)s2)no1 ZINC000238102484 509821650 /nfs/dbraw/zinc/82/16/50/509821650.db2.gz FYEYYLPVJZHLAK-SSDOTTSWSA-N 0 2 358.217 2.610 50 0 FFAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1nc(-c2ccc(Br)s2)no1 ZINC000238102484 509821657 /nfs/dbraw/zinc/82/16/57/509821657.db2.gz FYEYYLPVJZHLAK-SSDOTTSWSA-N 0 2 358.217 2.610 50 0 FFAALN COc1ccccc1[C@@H]1CCCN1C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000119214912 975741132 /nfs/dbraw/zinc/74/11/32/975741132.db2.gz FDLMKNVJIQHPEU-HNNXBMFYSA-N 0 2 352.394 2.660 50 0 FFAALN Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c1 ZINC000020574739 220333902 /nfs/dbraw/zinc/33/39/02/220333902.db2.gz ZTKKUUBAFBQJIT-UHFFFAOYSA-N 0 2 361.448 2.916 50 0 FFAALN CCc1[nH+]c2ccccc2n1CCC(=O)Nc1c(C)nn(CC(=O)[O-])c1C ZINC000055182508 221060642 /nfs/dbraw/zinc/06/06/42/221060642.db2.gz UMIUDOQEEUPPJP-UHFFFAOYSA-N 0 2 369.425 2.525 50 0 FFAALN O=C(N[C@H](c1cccs1)C1CCCC1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000053108642 221043334 /nfs/dbraw/zinc/04/33/34/221043334.db2.gz TUYKIOMKRGRVSP-AWEZNQCLSA-N 0 2 370.434 2.747 50 0 FFAALN O=C1OCCN1Cc1cccc(NS(=O)(=O)c2c(F)cccc2F)c1 ZINC000055609596 221072367 /nfs/dbraw/zinc/07/23/67/221072367.db2.gz OFKOXTXPOYYNFS-UHFFFAOYSA-N 0 2 368.361 2.718 50 0 FFAALN Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2ccc(=O)[nH]n2)cs1 ZINC000065119393 221170964 /nfs/dbraw/zinc/17/09/64/221170964.db2.gz HAMLPANQELXJNK-UHFFFAOYSA-N 0 2 365.411 2.747 50 0 FFAALN O=C(CCc1cc(=O)[nH]o1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1 ZINC000065396956 221210807 /nfs/dbraw/zinc/21/08/07/221210807.db2.gz AVVRTMDHMXYORY-RBUKOAKNSA-N 0 2 366.417 2.843 50 0 FFAALN CN(Cc1cc(C(C)(C)C)[nH]n1)C(=O)c1cnc2c(F)cccc2c1O ZINC000071440362 221348768 /nfs/dbraw/zinc/34/87/68/221348768.db2.gz YEYGYGPMWLODKO-UHFFFAOYSA-N 0 2 356.401 2.960 50 0 FFAALN CC(C)c1nn(C)c2sc(C(=O)N3CCCC[C@@H]3c3n[nH]c(=O)[nH]3)cc12 ZINC000329481039 258139809 /nfs/dbraw/zinc/13/98/09/258139809.db2.gz VRKPJVOFYMMDDC-LLVKDONJSA-N 0 2 374.470 2.949 50 0 FFAALN CC(NCc1cccc(F)c1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000005884659 533416953 /nfs/dbraw/zinc/41/69/53/533416953.db2.gz BHWCJUWCQRURGA-GHRIWEEISA-N 0 2 367.380 2.781 50 0 FFAALN Cc1ccc(N2C[C@H](C)[N@@H+](Cc3ccc(OCC(=O)[O-])cc3)CC2=O)cc1 ZINC000091819859 132203962 /nfs/dbraw/zinc/20/39/62/132203962.db2.gz AXPGLCCPNOQLPK-INIZCTEOSA-N 0 2 368.433 2.696 50 0 FFAALN Cc1ccc(N2C[C@H](C)[N@H+](Cc3ccc(OCC(=O)[O-])cc3)CC2=O)cc1 ZINC000091819859 132203964 /nfs/dbraw/zinc/20/39/64/132203964.db2.gz AXPGLCCPNOQLPK-INIZCTEOSA-N 0 2 368.433 2.696 50 0 FFAALN CCOc1cc(F)cc([C@@H](C(=O)[O-])N2CCN(c3[nH+]cccc3C)CC2)c1 ZINC000095531537 132215232 /nfs/dbraw/zinc/21/52/32/132215232.db2.gz MANPGWREHVFVKO-SFHVURJKSA-N 0 2 373.428 2.876 50 0 FFAALN Cn1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cn1 ZINC000096103575 222024322 /nfs/dbraw/zinc/02/43/22/222024322.db2.gz AROVJGCITPVTTJ-UHFFFAOYSA-N 0 2 370.390 2.579 50 0 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CC1(C)Cc2cc(S(=O)(=O)Nc3nnc(C(F)F)s3)ccc2O1 ZINC000079108548 507933916 /nfs/dbraw/zinc/93/39/16/507933916.db2.gz RVDIVSVCUDMFOR-UHFFFAOYSA-N 0 2 361.395 2.990 50 0 FFAALN O=S(=O)(Nc1cnn([C@@H]2CCOC2)c1)c1cccc(C(F)(F)F)c1 ZINC000096123272 508207699 /nfs/dbraw/zinc/20/76/99/508207699.db2.gz MOZXBGPCYXWCDZ-GFCCVEGCSA-N 0 2 361.345 2.664 50 0 FFAALN COc1ccccc1OC1(C(=O)[O-])CC[NH+](Cc2nccn2C(C)C)CC1 ZINC000082137088 508226734 /nfs/dbraw/zinc/22/67/34/508226734.db2.gz GHAIWNVICKTZDP-UHFFFAOYSA-N 0 2 373.453 2.971 50 0 FFAALN Cc1oncc1NS(=O)(=O)c1cnc(Cl)c(Br)c1 ZINC000253424090 509881190 /nfs/dbraw/zinc/88/11/90/509881190.db2.gz AFYLMQUIHJPWHV-UHFFFAOYSA-N 0 2 352.597 2.595 50 0 FFAALN COc1ccc(-c2nc(S(=O)(=O)Cc3ccccc3C)n[nH]2)c(OC)c1 ZINC000195188712 510706761 /nfs/dbraw/zinc/70/67/61/510706761.db2.gz LUCYCWCNVMRXNK-UHFFFAOYSA-N 0 2 373.434 2.771 50 0 FFAALN O=C([O-])[C@@H]1CCC[N@@H+]1Cc1nc(-c2ccc(Br)s2)no1 ZINC000262625255 526275093 /nfs/dbraw/zinc/27/50/93/526275093.db2.gz FYEYYLPVJZHLAK-ZETCQYMHSA-N 0 2 358.217 2.610 50 0 FFAALN O=C([O-])[C@@H]1CCC[N@H+]1Cc1nc(-c2ccc(Br)s2)no1 ZINC000262625255 526275099 /nfs/dbraw/zinc/27/50/99/526275099.db2.gz FYEYYLPVJZHLAK-ZETCQYMHSA-N 0 2 358.217 2.610 50 0 FFAALN Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1nncs1 ZINC000085428918 571115483 /nfs/dbraw/zinc/11/54/83/571115483.db2.gz MTVHPNFAITXRGN-UHFFFAOYSA-N 0 2 374.447 2.900 50 0 FFAALN O=c1c2c3ccc(Br)c(O)c3sc2nc2n1CCOC2 ZINC000000754391 219317758 /nfs/dbraw/zinc/31/77/58/219317758.db2.gz NFLWRXSQWMWBJH-UHFFFAOYSA-N 0 2 353.197 2.610 50 0 FFAALN COc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1OC ZINC000000831474 219327593 /nfs/dbraw/zinc/32/75/93/219327593.db2.gz VCUKLUJYKUXHKQ-UHFFFAOYSA-N 0 2 366.377 2.932 50 0 FFAALN COc1cc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc(OC)c1C ZINC000012872303 220038109 /nfs/dbraw/zinc/03/81/09/220038109.db2.gz LEHBZWOAZKLZCQ-UHFFFAOYSA-N 0 2 373.434 2.582 50 0 FFAALN CCCn1nc(-n2cnnc2)c(NS(=O)(=O)c2ccc(CC)cc2)c1C ZINC000013365439 220065489 /nfs/dbraw/zinc/06/54/89/220065489.db2.gz JCJLWBCKCUDYSE-UHFFFAOYSA-N 0 2 374.470 2.545 50 0 FFAALN O=C(Nc1ccccc1SCc1cc(=O)n2nc[nH]c2n1)c1ccco1 ZINC000021147894 220354047 /nfs/dbraw/zinc/35/40/47/220354047.db2.gz KWBFOHSJIGQEHS-UHFFFAOYSA-N 0 2 367.390 2.968 50 0 FFAALN CCc1ccc([C@@H](O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 ZINC000021981311 220372144 /nfs/dbraw/zinc/37/21/44/220372144.db2.gz RMTFRGFLVHAYCI-IRXDYDNUSA-N 0 2 372.446 2.651 50 0 in-vitro FFAALN Cc1ccc2c(n1)[nH]cc(C(=O)N(C)CCOc1ccccc1C)c2=O ZINC000048237573 221002350 /nfs/dbraw/zinc/00/23/50/221002350.db2.gz NJGRYKMRJDZTII-UHFFFAOYSA-N 0 2 351.406 2.691 50 0 FFAALN O=C([O-])CNc1ncc(C[N@@H+](Cc2ccsc2)Cc2ccco2)cn1 ZINC000055211711 221061925 /nfs/dbraw/zinc/06/19/25/221061925.db2.gz MLWHSMHPEWTJQA-UHFFFAOYSA-N 0 2 358.423 2.830 50 0 FFAALN O=C([O-])CNc1ncc(C[N@H+](Cc2ccsc2)Cc2ccco2)cn1 ZINC000055211711 221061926 /nfs/dbraw/zinc/06/19/26/221061926.db2.gz MLWHSMHPEWTJQA-UHFFFAOYSA-N 0 2 358.423 2.830 50 0 FFAALN O=S(=O)(Nc1ccccc1Cn1cncn1)c1ccc(Cl)cc1F ZINC000055686706 221074035 /nfs/dbraw/zinc/07/40/35/221074035.db2.gz YPNRMOURMJIUNJ-UHFFFAOYSA-N 0 2 366.805 2.920 50 0 FFAALN Cc1cc2c[nH]nc2cc1NS(=O)(=O)c1cnn(-c2ccccc2)c1 ZINC000069508926 221326067 /nfs/dbraw/zinc/32/60/67/221326067.db2.gz ZJNNIMYSICSGIS-UHFFFAOYSA-N 0 2 353.407 2.858 50 0 FFAALN O=C(CCCNC(=O)c1ccccc1)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000070012775 221330763 /nfs/dbraw/zinc/33/07/63/221330763.db2.gz WINDAWIWXMBVAO-UHFFFAOYSA-N 0 2 366.377 2.591 50 0 FFAALN Cc1c(C(=O)N2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)cnn1-c1ccccc1F ZINC000329186401 258131924 /nfs/dbraw/zinc/13/19/24/258131924.db2.gz PVPXYLOSMIVZRR-OAHLLOKOSA-N 0 2 370.388 2.511 50 0 FFAALN Cc1nc(C2CCN(c3cc(C)nc(-c4ccccc4O)n3)CC2)n[nH]1 ZINC000092028492 132205689 /nfs/dbraw/zinc/20/56/89/132205689.db2.gz VMILIVYDATUHAT-UHFFFAOYSA-N 0 2 350.426 2.968 50 0 FFAALN Cc1n[nH]c(C2CCN(c3cc(C)nc(-c4ccccc4O)n3)CC2)n1 ZINC000092028492 132205690 /nfs/dbraw/zinc/20/56/90/132205690.db2.gz VMILIVYDATUHAT-UHFFFAOYSA-N 0 2 350.426 2.968 50 0 FFAALN O=C(CCc1nnc(-c2cccs2)[nH]c1=O)NCc1ccc(F)cc1 ZINC000034768094 506369863 /nfs/dbraw/zinc/36/98/63/506369863.db2.gz NRZMHQDXEKPGGA-UHFFFAOYSA-N 0 2 358.398 2.694 50 0 FFAALN COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Br ZINC000004809385 506395864 /nfs/dbraw/zinc/39/58/64/506395864.db2.gz JPCNTXNHDSWDRC-UHFFFAOYSA-N 0 2 357.229 2.962 50 0 FFAALN O=C1CCCN1c1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1 ZINC000007612599 506573665 /nfs/dbraw/zinc/57/36/65/506573665.db2.gz MAMOODCTMDFJRQ-UHFFFAOYSA-N 0 2 352.362 2.892 50 0 FFAALN CN1CCOc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C1=O ZINC000008961554 506675948 /nfs/dbraw/zinc/67/59/48/506675948.db2.gz IZUOZTVZOGZISE-UHFFFAOYSA-N 0 2 372.855 2.667 50 0 FFAALN CC[C@H](C)n1c(=O)[nH]c(O)c([C@H]2c3[nH]c4ccccc4c3CCN2C)c1=O ZINC000009011855 506677705 /nfs/dbraw/zinc/67/77/05/506677705.db2.gz MYWOOYZAOLXOOB-GTNSWQLSSA-N 0 2 368.437 2.684 50 0 biogenic FFAALN COc1ccc(OC)c(S(=O)(=O)Nc2nnc(CC(C)C)s2)c1 ZINC000011615617 506783141 /nfs/dbraw/zinc/78/31/41/506783141.db2.gz YJCVUKVCSBMCNE-UHFFFAOYSA-N 0 2 357.457 2.555 50 0 FFAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)Cc1c[nH]c2ccccc12 ZINC000028970230 507753195 /nfs/dbraw/zinc/75/31/95/507753195.db2.gz PEFRFHOCJZLWEU-UHFFFAOYSA-N 0 2 352.419 2.667 50 0 FFAALN COc1c(C)cc([C@H](C(=O)[O-])N2CC[NH+](Cc3ccccn3)CC2)cc1C ZINC000095367960 508177419 /nfs/dbraw/zinc/17/74/19/508177419.db2.gz PENWARMDMVZSEO-LJQANCHMSA-N 0 2 369.465 2.651 50 0 FFAALN COc1ccccc1-c1n[nH]c(NC(=O)c2csc(NC3CC3)n2)n1 ZINC000095473875 508188513 /nfs/dbraw/zinc/18/85/13/508188513.db2.gz WFPVYLXCDLZYOL-UHFFFAOYSA-N 0 2 356.411 2.763 50 0 FFAALN COc1cc(C)c(S(=O)(=O)Nc2cc(-c3ccncc3)n[nH]2)cc1OC ZINC000084077449 508265043 /nfs/dbraw/zinc/26/50/43/508265043.db2.gz JDEQSHHROFPXQT-UHFFFAOYSA-N 0 2 374.422 2.598 50 0 FFAALN COc1cc(C)c(S(=O)(=O)Nc2cc(-c3ccncc3)[nH]n2)cc1OC ZINC000084077449 508265045 /nfs/dbraw/zinc/26/50/45/508265045.db2.gz JDEQSHHROFPXQT-UHFFFAOYSA-N 0 2 374.422 2.598 50 0 FFAALN O=C(c1ccccn1)[C@@H]1CCCN(Cc2nc(=O)c3sccc3[nH]2)C1 ZINC000253536787 509888072 /nfs/dbraw/zinc/88/80/72/509888072.db2.gz OSHWLVGBYPRPMC-GFCCVEGCSA-N 0 2 354.435 2.887 50 0 FFAALN O=C(c1ccccn1)[C@@H]1CCC[N@H+](Cc2nc(=O)c3sccc3[n-]2)C1 ZINC000253536787 509888082 /nfs/dbraw/zinc/88/80/82/509888082.db2.gz OSHWLVGBYPRPMC-GFCCVEGCSA-N 0 2 354.435 2.887 50 0 FFAALN O=C(c1ccccn1)[C@@H]1CCC[N@@H+](Cc2nc(=O)c3sccc3[n-]2)C1 ZINC000253536787 509888086 /nfs/dbraw/zinc/88/80/86/509888086.db2.gz OSHWLVGBYPRPMC-GFCCVEGCSA-N 0 2 354.435 2.887 50 0 FFAALN CC(C)n1cnc(S(=O)(=O)Nc2ccc3nnc(C4CCC4)n3c2)c1 ZINC000188232983 510661376 /nfs/dbraw/zinc/66/13/76/510661376.db2.gz LZVKNOZVVDIFKU-UHFFFAOYSA-N 0 2 360.443 2.575 50 0 FFAALN