smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)CC[C@H](O)CC(=O)O[C@@H](CCCCC(C)C)CC(=O)N[C@@H](CO)C(=O)[O-] ZINC000230139963 291342716 /nfs/dbraw/zinc/34/27/16/291342716.db2.gz LQIHCTVXRQRKEH-VJANTYMQSA-N -1 0 431.570 2.644 40 0 biogenic,in-vitro IFABRM CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C(=O)[O-])CC2)cc1 ZINC000035897744 519838452 /nfs/dbraw/zinc/83/84/52/519838452.db2.gz KVCADAZCZCTMCC-ZFMNYDKASA-N -1 0 446.569 2.556 40 0 IFABRM COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)ccc1O[C@H](C)C(=O)[O-] ZINC000016606793 522962617 /nfs/dbraw/zinc/96/26/17/522962617.db2.gz ZSWLHFCJYIPSAS-CWTRNNRKSA-N -1 0 443.431 2.953 40 0 IFABRM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 ZINC000020491019 523367786 /nfs/dbraw/zinc/36/77/86/523367786.db2.gz WHDGTPNGEDICOH-UHFFFAOYSA-N -1 0 445.541 2.689 40 0 IFABRM O=C([O-])c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 ZINC000022533113 526377865 /nfs/dbraw/zinc/37/78/65/526377865.db2.gz RVMNOLOYOFSCLC-IBGZPJMESA-N -1 0 430.526 2.998 40 0 IFABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NCN3C(=O)c4ccccc4C3=O)cc2)n1 ZINC000001726788 555710973 /nfs/dbraw/zinc/71/09/73/555710973.db2.gz JATYGGDULCVEBM-UHFFFAOYSA-N -1 0 437.481 2.560 40 0 IFABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1 ZINC000408610095 555980466 /nfs/dbraw/zinc/98/04/66/555980466.db2.gz UWMGQAOKVPQOLL-MRXNPFEDSA-N -1 0 434.514 2.512 40 0 IFABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 ZINC000408610093 555980517 /nfs/dbraw/zinc/98/05/17/555980517.db2.gz UWMGQAOKVPQOLL-INIZCTEOSA-N -1 0 434.514 2.512 40 0 IFABRM COc1ccc(C[C@H]2CC[C@@H](CCC(=O)N[C@@H]3CN4[C@@H]3SC(C)(C)[C@H]4C(=O)[O-])O2)cc1 ZINC000036369523 556306149 /nfs/dbraw/zinc/30/61/49/556306149.db2.gz VDDXUGGVJSQYDR-QOLKULSZSA-N -1 0 448.585 2.671 40 0 IFABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)n1 ZINC000013948330 556343764 /nfs/dbraw/zinc/34/37/64/556343764.db2.gz OZZZARFZXUVYCD-UHFFFAOYSA-N -1 0 432.527 2.836 40 0 IFABRM O=C(C[C@H]1SC(=O)[N-]C1=O)Oc1ccc([C@@H]2SCC(=O)N2c2ccc(O)cc2)cc1 ZINC000028294999 556451425 /nfs/dbraw/zinc/45/14/25/556451425.db2.gz VGSWBGLPINHSFY-BEFAXECRSA-N -1 0 444.490 2.818 40 0 IFABRM CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000013544013 556513884 /nfs/dbraw/zinc/51/38/84/556513884.db2.gz SZUJNVXDTHBDRE-PMACEKPBSA-N -1 0 428.485 2.845 40 0 IFABRM CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1 ZINC000013680248 556556451 /nfs/dbraw/zinc/55/64/51/556556451.db2.gz ZAXWNWRTHDBTCX-UHFFFAOYSA-N -1 0 433.530 2.774 40 0 IFABRM COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000040946207 556652427 /nfs/dbraw/zinc/65/24/27/556652427.db2.gz IPSAKZPRSODLDB-CQSZACIVSA-N -1 0 428.470 2.692 40 0 IFABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)c4cccs4)[n-]n3c(=O)c2C1 ZINC000019017969 556693000 /nfs/dbraw/zinc/69/30/00/556693000.db2.gz SQNKCZUTWUFUEV-KRWDZBQOSA-N -1 0 425.514 2.768 40 0 IFABRM CC(C)(C)c1ncc(C(=O)N2CCC[C@@H](C3=Nc4ccccc4S(=O)(=O)[N-]3)C2)cn1 ZINC000019084773 556698819 /nfs/dbraw/zinc/69/88/19/556698819.db2.gz LSBHINVUYROXJK-CQSZACIVSA-N -1 0 427.530 2.648 40 0 IFABRM CC(C)C(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CCC1)CC3 ZINC000019085630 556699348 /nfs/dbraw/zinc/69/93/48/556699348.db2.gz GSYAMDUAGKYRRN-LJQANCHMSA-N -1 0 425.533 2.829 40 0 IFABRM CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCC5)C4)[n-]n3c(=O)c2C1 ZINC000019085983 556699685 /nfs/dbraw/zinc/69/96/85/556699685.db2.gz YKAZODJALLMSSA-KRWDZBQOSA-N -1 0 439.560 2.872 40 0 IFABRM CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C(C)(C)C)C4)[n-]n3c(=O)c2C1 ZINC000019085962 556699738 /nfs/dbraw/zinc/69/97/38/556699738.db2.gz CQGJZHDRMJFTSR-OAHLLOKOSA-N -1 0 427.549 2.728 40 0 IFABRM CN1C(=O)CO[C@@H](C(=O)N(CCC(=O)[O-])CCc2cccc(Cl)c2)[C@H]1c1ccccc1 ZINC000257218736 556703449 /nfs/dbraw/zinc/70/34/49/556703449.db2.gz DEGOFMAHAOSVRD-FGZHOGPDSA-N -1 0 444.915 2.784 40 0 IFABRM O=C(COc1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000054360546 556730486 /nfs/dbraw/zinc/73/04/86/556730486.db2.gz UMSOIVHBRGZYDB-UHFFFAOYSA-N -1 0 433.467 2.690 40 0 IFABRM COc1ccc(S(=O)(=O)[N-]S(=O)(=O)c2nnc(-c3ccccc3Cl)s2)cc1 ZINC000019419336 556755367 /nfs/dbraw/zinc/75/53/67/556755367.db2.gz XCCZTTUPWSJIRP-UHFFFAOYSA-N -1 0 445.931 2.534 40 0 IFABRM CCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3snc4c3[n-]cnc4=O)cc2)C1 ZINC000008582558 556842074 /nfs/dbraw/zinc/84/20/74/556842074.db2.gz YCRRQQUNXHMDLQ-LBPRGKRZSA-N -1 0 427.486 2.824 40 0 IFABRM CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC(=O)[O-] ZINC000408983354 556908171 /nfs/dbraw/zinc/90/81/71/556908171.db2.gz BFNWMPWGLRJVTO-HXUWFJFHSA-N -1 0 441.509 2.980 40 0 IFABRM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(I)c1O ZINC000409190197 556991234 /nfs/dbraw/zinc/99/12/34/556991234.db2.gz MLUYPZXGZRYZJK-YHYXMXQVSA-N -1 0 433.227 2.650 40 0 IFABRM CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000079670324 557016708 /nfs/dbraw/zinc/01/67/08/557016708.db2.gz IMKAKHAILFSCIT-BEVDRBHNSA-N -1 0 428.485 2.845 40 0 IFABRM CCOc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)ccc1O ZINC000006600468 557122776 /nfs/dbraw/zinc/12/27/76/557122776.db2.gz KIMHTUFULCKHRS-CPUCHLNUSA-N -1 0 430.404 2.956 40 0 IFABRM COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@](C)(/C=C/C=C(/C)C(=O)[O-])OC3=O ZINC000000689749 557136825 /nfs/dbraw/zinc/13/68/25/557136825.db2.gz VDGOFNMYZYBUDT-QAIYXOKBSA-N -1 0 432.469 2.871 40 0 IFABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 ZINC000216352653 557144021 /nfs/dbraw/zinc/14/40/21/557144021.db2.gz BOLUCNGFXZOVSL-UHFFFAOYSA-N -1 0 448.497 2.726 40 0 IFABRM O=C([O-])COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl ZINC000106755954 557160815 /nfs/dbraw/zinc/16/08/15/557160815.db2.gz IYGUODAANOVORL-DHDCSXOGSA-N -1 0 438.889 2.852 40 0 IFABRM COc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2N2CCCCC2)cc1OC ZINC000217491223 557169777 /nfs/dbraw/zinc/16/97/77/557169777.db2.gz HLPVISAZVVJWSP-UHFFFAOYSA-N -1 0 448.541 2.913 40 0 IFABRM CC[C@@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)c3nsc(Cl)c3Cl)cc2NC1=O ZINC000585281634 557220176 /nfs/dbraw/zinc/22/01/76/557220176.db2.gz NPHJMZIAEUPBMB-QMMMGPOBSA-N -1 0 436.298 2.678 40 0 IFABRM Cc1cc2c(cc1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CC1)O[C@@H](C(C)C)C(=O)N2 ZINC000585281948 557220784 /nfs/dbraw/zinc/22/07/84/557220784.db2.gz VBFWCEBLXCLKDC-INIZCTEOSA-N -1 0 430.473 2.981 40 0 IFABRM CCCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCC5)C4)[n-]n3c(=O)c2C1 ZINC000100234491 557253264 /nfs/dbraw/zinc/25/32/64/557253264.db2.gz SFUGLFXUAXKVFW-INIZCTEOSA-N -1 0 425.533 2.626 40 0 IFABRM O=C(Cc1ccccc1)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CC1)CC3 ZINC000100234904 557253652 /nfs/dbraw/zinc/25/36/52/557253652.db2.gz MGXDJERFOHBYIA-NRFANRHFSA-N -1 0 445.523 2.636 40 0 IFABRM C[C@H]1C[C@H]1C(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CCN(C(=O)C(C)(C)C)C3 ZINC000100235056 557253977 /nfs/dbraw/zinc/25/39/77/557253977.db2.gz FHRVTIBMWSJZFC-JCKWVBRZSA-N -1 0 425.533 2.685 40 0 IFABRM Cc1nc2cc([C@H]3CCCN(C(=O)[C@@H](C)n4ncc5ccccc5c4=O)C3)[n-]n2c(=O)c1C ZINC000100723865 557271452 /nfs/dbraw/zinc/27/14/52/557271452.db2.gz UGXANAPKZAVVSK-AEFFLSMTSA-N -1 0 446.511 2.729 40 0 IFABRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000409017988 557282468 /nfs/dbraw/zinc/28/24/68/557282468.db2.gz OOMPHLZIIPIENH-XDHOZWIPSA-N -1 0 431.452 2.726 40 0 IFABRM CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccc(Br)cc1 ZINC000044791352 557351226 /nfs/dbraw/zinc/35/12/26/557351226.db2.gz OUTNOGPWRXZUPY-UHFFFAOYSA-N -1 0 427.276 2.552 40 0 IFABRM CC(=O)Nc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000222655056 557369054 /nfs/dbraw/zinc/36/90/54/557369054.db2.gz TVCONVHJBZGOHV-UHFFFAOYSA-N -1 0 431.499 2.858 40 0 IFABRM Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(I)cc2)cc1 ZINC000113877837 557378003 /nfs/dbraw/zinc/37/80/03/557378003.db2.gz HTHQYRNYOUXAMV-UHFFFAOYSA-N -1 0 431.251 2.880 40 0 IFABRM CC(=O)Nc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 ZINC000223110623 557433047 /nfs/dbraw/zinc/43/30/47/557433047.db2.gz ALLAXUFDYYNIAB-UHFFFAOYSA-N -1 0 431.499 2.858 40 0 IFABRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN2NNc3ccccc3C2=O)CC1 ZINC000103466496 557459297 /nfs/dbraw/zinc/45/92/97/557459297.db2.gz KUVRUHKFMQCXAC-UEXGIBASSA-N -1 0 436.512 2.592 40 0 IFABRM O=C([O-])[C@H]1CC[C@H](CNC(=O)[C@H]2CC[C@H](CN3NNc4ccccc4C3=O)CC2)CC1 ZINC000103463305 557459360 /nfs/dbraw/zinc/45/93/60/557459360.db2.gz RWLWAQLSBMJNMS-BALXVJCKSA-N -1 0 428.533 2.788 40 0 IFABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCCc2ccco2)s1)c1ccc(Cl)cc1 ZINC000223500128 557479749 /nfs/dbraw/zinc/47/97/49/557479749.db2.gz YAANBOONAZGNFC-UHFFFAOYSA-N -1 0 426.907 2.948 40 0 IFABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000223689771 557502573 /nfs/dbraw/zinc/50/25/73/557502573.db2.gz HQNTVFIZVMYQDY-UHFFFAOYSA-N -1 0 428.507 2.810 40 0 IFABRM Cc1nc([C@@H]2CCCN(C(=O)c3ccccc3[N-]S(C)(=O)=O)C2)nc2c1CCCN2C ZINC000019707005 557507457 /nfs/dbraw/zinc/50/74/57/557507457.db2.gz ZCQKZIHRTGTRKA-MRXNPFEDSA-N -1 0 443.573 2.559 40 0 IFABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-][C@H](C)COc2ccccc2)s1 ZINC000223918342 557528798 /nfs/dbraw/zinc/52/87/98/557528798.db2.gz HKUXZBLJLMQWRM-CQSZACIVSA-N -1 0 432.527 2.845 40 0 IFABRM CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000211805485 557537066 /nfs/dbraw/zinc/53/70/66/557537066.db2.gz CNUJKNMOGSRQMN-HUUCEWRRSA-N -1 0 443.541 2.650 40 0 IFABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)s2)cc1 ZINC000224140848 557565883 /nfs/dbraw/zinc/56/58/83/557565883.db2.gz NJBKHSXJWWMQDE-UHFFFAOYSA-N -1 0 432.483 2.671 40 0 IFABRM COC(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 ZINC000224155717 557567669 /nfs/dbraw/zinc/56/76/69/557567669.db2.gz VJSUGPNQLYICNC-UHFFFAOYSA-N -1 0 432.483 2.686 40 0 IFABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)s1 ZINC000224269482 557583404 /nfs/dbraw/zinc/58/34/04/557583404.db2.gz WAYDHUXWJPCRLC-GFCCVEGCSA-N -1 0 445.526 2.788 40 0 IFABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)s1 ZINC000224269437 557583462 /nfs/dbraw/zinc/58/34/62/557583462.db2.gz WAYDHUXWJPCRLC-LBPRGKRZSA-N -1 0 445.526 2.788 40 0 IFABRM CCOc1ccccc1CCC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000224411058 557603332 /nfs/dbraw/zinc/60/33/32/557603332.db2.gz AKWSAWOQIRXLRP-UHFFFAOYSA-N -1 0 426.564 2.833 40 0 IFABRM COC(=O)c1c([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)sc2c1CCCC2 ZINC000224512494 557614748 /nfs/dbraw/zinc/61/47/48/557614748.db2.gz BZEGGUBMSPXJTP-UHFFFAOYSA-N -1 0 444.560 2.660 40 0 IFABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)s1 ZINC000224821758 557655670 /nfs/dbraw/zinc/65/56/70/557655670.db2.gz ZMZHWWCMGXBIIX-UHFFFAOYSA-N -1 0 437.547 2.750 40 0 IFABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000225082807 557686231 /nfs/dbraw/zinc/68/62/31/557686231.db2.gz CNCHQKCJJHZZLP-UHFFFAOYSA-N -1 0 429.498 2.671 40 0 IFABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCOc3ccccc3C)s2)cc1 ZINC000225132788 557691002 /nfs/dbraw/zinc/69/10/02/557691002.db2.gz JTNJNXNTGRSHLA-UHFFFAOYSA-N -1 0 432.527 2.765 40 0 IFABRM CCc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000225166828 557695031 /nfs/dbraw/zinc/69/50/31/557695031.db2.gz HJNALPIMSLAUSF-UHFFFAOYSA-N -1 0 432.527 2.710 40 0 IFABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CCOc2ccc(C(C)(C)C)cc2)s1 ZINC000225184783 557697431 /nfs/dbraw/zinc/69/74/31/557697431.db2.gz SDGFQEAMTKWUBA-UHFFFAOYSA-N -1 0 426.564 2.787 40 0 IFABRM COc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000225347373 557713061 /nfs/dbraw/zinc/71/30/61/557713061.db2.gz ZRHWLXKLMNRDAE-UHFFFAOYSA-N -1 0 432.527 2.710 40 0 IFABRM CC(C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000225526579 557736417 /nfs/dbraw/zinc/73/64/17/557736417.db2.gz NEBHZZMUQBMMIE-UHFFFAOYSA-N -1 0 427.526 2.925 40 0 IFABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225686076 557763561 /nfs/dbraw/zinc/76/35/61/557763561.db2.gz VXNOMDUGLKEANM-LLVKDONJSA-N -1 0 439.563 2.852 40 0 IFABRM CCn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NCCCOC)cc2sc1=O ZINC000225694659 557765179 /nfs/dbraw/zinc/76/51/79/557765179.db2.gz KNPOCNCNRVJXHZ-UHFFFAOYSA-N -1 0 449.554 2.650 40 0 IFABRM COc1ccc(-c2nnc([N-]S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)s2)cc1 ZINC000225762073 557773953 /nfs/dbraw/zinc/77/39/53/557773953.db2.gz VWVGYQIESZFRRP-UHFFFAOYSA-N -1 0 430.511 2.924 40 0 IFABRM O=C([O-])CCC(=O)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000015675766 560094876 /nfs/dbraw/zinc/09/48/76/560094876.db2.gz ZTLMQESXMYMTEJ-AWEZNQCLSA-N -1 0 435.362 2.969 40 0 biogenic,in-vitro IFABRM O=C([O-])COCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)ccc(-c3ccc4ccccc4c3)c12 ZINC000015672317 560230442 /nfs/dbraw/zinc/23/04/42/560230442.db2.gz LCNHJRRFQILOCY-OXJNMPFZSA-N -1 0 432.476 2.715 40 0 biogenic,in-vitro IFABRM Cc1[n-]n(CC(=O)N2CCC[C@H](c3ncc(C(=O)Nc4ccccc4)c(C)n3)C2)c(=O)c1C ZINC000257257780 568692036 /nfs/dbraw/zinc/69/20/36/568692036.db2.gz KRARXUGZVOEOTP-SFHVURJKSA-N -1 0 448.527 2.550 40 0 IFABRM O=C([O-])CC1(CC(=O)NCC2(O)CCN(c3ccnc4ccncc43)CC2)CCCC1 ZINC000257276666 568700626 /nfs/dbraw/zinc/70/06/26/568700626.db2.gz NUQYTNFOAUMNPM-UHFFFAOYSA-N -1 0 426.517 2.503 40 0 IFABRM Cc1ccc2nccc(N3CCC(O)(CN(C)C(=O)CC(C)(C)CC(=O)[O-])CC3)c2n1 ZINC000257290020 568706822 /nfs/dbraw/zinc/70/68/22/568706822.db2.gz QBECJCQHKIHGHN-UHFFFAOYSA-N -1 0 428.533 2.619 40 0 IFABRM O=C(COc1ccc(F)cc1F)N1CCO[C@@H](c2cccc([N-]c3nncs3)n2)C1 ZINC000257328537 568723609 /nfs/dbraw/zinc/72/36/09/568723609.db2.gz XGCNYHBDVNOIMY-MRXNPFEDSA-N -1 0 433.440 2.934 40 0 IFABRM CC(C)c1ccc(S(=O)(=O)N(CCCCCC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575420297 568863320 /nfs/dbraw/zinc/86/33/20/568863320.db2.gz AGVGSMGGJWQQNX-KRWDZBQOSA-N -1 0 431.576 2.633 40 0 IFABRM O=C([O-])[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccncc1 ZINC000009973014 569220232 /nfs/dbraw/zinc/22/02/32/569220232.db2.gz DUGJNAUXOYHNSK-OALUTQOASA-N -1 0 434.404 2.556 40 0 IFABRM COC(=O)C1=CC[C@]23CC[C@H]([C@]2(OC(C)=O)CC1)[C@](C)(/C=C/C=C(/C)C(=O)[O-])OC3=O ZINC000504041277 569442091 /nfs/dbraw/zinc/44/20/91/569442091.db2.gz VDGOFNMYZYBUDT-SKURKKKVSA-N -1 0 432.469 2.871 40 0 IFABRM CCc1nnc([N-]c2cc(C)nc([C@H]3CCCCN3C(=O)/C=C/c3ccnn3C)n2)s1 ZINC000585292787 569584943 /nfs/dbraw/zinc/58/49/43/569584943.db2.gz SHEOVCFLFUFGOP-ROJDOSBLSA-N -1 0 438.561 3.443 40 0 IFABRM Cc1nnc([N-]c2cc([C@H]3CCCN3C(=O)/C=C/c3c(C)nn(C)c3C)nc(C)n2)s1 ZINC000585291426 569585009 /nfs/dbraw/zinc/58/50/09/569585009.db2.gz CUFRPKHLFHYFGQ-GFOMBABLSA-N -1 0 438.561 3.416 40 0 IFABRM O=C([O-])CSCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(-c3ccc(Cl)cc3)ccc12 ZINC000004237124 291351575 /nfs/dbraw/zinc/35/15/75/291351575.db2.gz HKSRWSQRUOHYSD-DZGCQCFKSA-N -1 0 432.929 2.932 40 0 biogenic,in-vitro IFABRM COc1cc(OC)c(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCC3)cc2)cc1NC(C)=O ZINC000012485122 522830744 /nfs/dbraw/zinc/83/07/44/522830744.db2.gz KMAJQWWZNGSZCV-UHFFFAOYSA-N -1 0 447.513 2.699 40 0 IFABRM CCc1c(C)nc2cc([C@H]3CCN(S(=O)(=O)c4cc(C)ccc4OC)C3)[n-]n2c1=O ZINC000012255155 523712192 /nfs/dbraw/zinc/71/21/92/523712192.db2.gz IDVPIAQRRPVFLV-HNNXBMFYSA-N -1 0 430.530 2.801 40 0 IFABRM CCc1cc(=O)n2[n-]c([C@H]3CCCCN3C(=O)Cc3ccc(S(C)(=O)=O)cc3)cc2n1 ZINC000012161308 523829609 /nfs/dbraw/zinc/82/96/09/523829609.db2.gz ADJAVDBNLWEQGK-LJQANCHMSA-N -1 0 442.541 2.697 40 0 IFABRM COc1ccc(C[C@H]2CC[C@H](CCC(=O)N[C@@H]3CN4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])O2)cc1 ZINC000012296288 524157760 /nfs/dbraw/zinc/15/77/60/524157760.db2.gz VDDXUGGVJSQYDR-AJGRXUDCSA-N -1 0 448.585 2.671 40 0 IFABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)Cc1ccc(F)cc1 ZINC000020488909 525026082 /nfs/dbraw/zinc/02/60/82/525026082.db2.gz LHZOIADHPNRVJC-UHFFFAOYSA-N -1 0 428.507 2.561 40 0 IFABRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1ccc(SC)cc1 ZINC000020461915 525053596 /nfs/dbraw/zinc/05/35/96/525053596.db2.gz RYJNEOUYMVNUDE-UHFFFAOYSA-N -1 0 430.573 2.905 40 0 IFABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C2=O)o1 ZINC000034767838 555508995 /nfs/dbraw/zinc/50/89/95/555508995.db2.gz QEYRHSOXDIYOEB-LZYBPNLTSA-N -1 0 447.421 2.775 40 0 IFABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2Cl)cc1 ZINC000408617213 555988383 /nfs/dbraw/zinc/98/83/83/555988383.db2.gz ISUYEPKGRJHAHE-UHFFFAOYSA-N -1 0 437.949 2.511 40 0 IFABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000408693072 556093030 /nfs/dbraw/zinc/09/30/30/556093030.db2.gz FRAMTEQSPSPKAR-UHFFFAOYSA-N -1 0 432.498 2.909 40 0 IFABRM CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000013948186 556343770 /nfs/dbraw/zinc/34/37/70/556343770.db2.gz VGDZTYKHWDWWTR-UHFFFAOYSA-N -1 0 448.526 2.785 40 0 IFABRM O=C(C[C@@H]1SC(=O)[N-]C1=O)Oc1ccc([C@H]2SCC(=O)N2c2ccc(O)cc2)cc1 ZINC000028294993 556451248 /nfs/dbraw/zinc/45/12/48/556451248.db2.gz VGSWBGLPINHSFY-HNAYVOBHSA-N -1 0 444.490 2.818 40 0 IFABRM COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)[C@@H](N)CCC(=O)[O-] ZINC000016957783 556650910 /nfs/dbraw/zinc/65/09/10/556650910.db2.gz AWQXRZKLOCRIGY-JFDDCEBESA-N -1 0 445.468 2.989 40 0 IFABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)Cc1ccccc1F ZINC000044839378 556668172 /nfs/dbraw/zinc/66/81/72/556668172.db2.gz SBEYJANYYVARBN-UHFFFAOYSA-N -1 0 428.507 2.561 40 0 IFABRM CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)[O-])c(NCc2ccccc2)n1 ZINC000049469896 556705713 /nfs/dbraw/zinc/70/57/13/556705713.db2.gz CQUCWAJBEZNXFE-UHFFFAOYSA-N -1 0 444.488 2.888 40 0 IFABRM [NH3+][C@H](CCCNC(=NC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1)C(=O)[O-] ZINC000035027728 556715884 /nfs/dbraw/zinc/71/58/84/556715884.db2.gz YVEVTHZNIALJHD-GOSISDBHSA-N -1 0 442.472 2.592 40 0 IFABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)c1 ZINC000060839036 556808857 /nfs/dbraw/zinc/80/88/57/556808857.db2.gz MKQKVFXCKOJWAT-UHFFFAOYSA-N -1 0 427.482 2.830 40 0 IFABRM O=C([O-])C/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O ZINC000043772293 556841251 /nfs/dbraw/zinc/84/12/51/556841251.db2.gz JJUBZOCIDPWZFS-CKWYRIFQSA-N -1 0 430.419 2.780 40 0 in-vitro IFABRM O=C([O-])COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 ZINC000408880128 556876255 /nfs/dbraw/zinc/87/62/55/556876255.db2.gz FXZNZSMRAURYNK-SXGWCWSVSA-N -1 0 430.413 2.964 40 0 IFABRM COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)[O-])C1=O ZINC000409074555 556943269 /nfs/dbraw/zinc/94/32/69/556943269.db2.gz MWLSOKUMEYQWBV-OPYOOOJUSA-N -1 0 444.259 2.510 40 0 IFABRM CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409072906 556946252 /nfs/dbraw/zinc/94/62/52/556946252.db2.gz WHQDPCKASJOYEK-PBJWJZLWSA-N -1 0 443.861 2.800 40 0 IFABRM COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccnc([N-]c3ncccn3)n2)cc1 ZINC000072377745 556956437 /nfs/dbraw/zinc/95/64/37/556956437.db2.gz HOQTWZAKQVEDAO-SFHVURJKSA-N -1 0 426.502 2.935 40 0 IFABRM Cc1[n-]n(CC(=O)N2CCNC(=O)[C@H](Cc3ccc(-c4cccc(C)c4)cc3)C2)c(=O)c1C ZINC000072391039 556961553 /nfs/dbraw/zinc/96/15/53/556961553.db2.gz UMURQJHJTYEFRH-HSZRJFAPSA-N -1 0 446.551 2.586 40 0 IFABRM Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=S)n1C ZINC000409169041 556983206 /nfs/dbraw/zinc/98/32/06/556983206.db2.gz PHHXNZKJTRALCB-UHFFFAOYSA-N -1 0 439.497 2.526 40 0 IFABRM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1C ZINC000020112062 556986516 /nfs/dbraw/zinc/98/65/16/556986516.db2.gz PNNSLKDOZPQXRZ-UHFFFAOYSA-N -1 0 448.526 2.704 40 0 IFABRM Cc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccccc3OCC(=O)[O-])C2=O)cc1 ZINC000409213795 557008482 /nfs/dbraw/zinc/00/84/82/557008482.db2.gz TWSGHYSMXQNAJZ-ZDLGFXPLSA-N -1 0 440.477 2.811 40 0 IFABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCC(=O)[O-] ZINC000409216299 557011257 /nfs/dbraw/zinc/01/12/57/557011257.db2.gz JZTYHTKIFZDJNK-GFQQVXNGSA-N -1 0 437.470 2.927 40 0 IFABRM CCCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000409243664 557033378 /nfs/dbraw/zinc/03/33/78/557033378.db2.gz XLDSDSUSIQVTGG-KPKJPENVSA-N -1 0 427.251 2.614 40 0 IFABRM CC(=O)Nc1ccc(N2C(=O)C[C@H](c3c(C)[n-]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1 ZINC000101503341 557124589 /nfs/dbraw/zinc/12/45/89/557124589.db2.gz RNHYDVQKXBJLJI-MRXNPFEDSA-N -1 0 444.451 2.768 40 0 IFABRM CCOCCCNS(=O)(=O)c1ccc(NCCc2ccc(OC)cc2)c(C(=O)[O-])c1 ZINC000217642118 557172591 /nfs/dbraw/zinc/17/25/91/557172591.db2.gz SULCMUOEDNAZHR-UHFFFAOYSA-N -1 0 436.530 2.753 40 0 IFABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)CCCn3cnc4ccccc4c3=O)cc2n1 ZINC000100139102 557242190 /nfs/dbraw/zinc/24/21/90/557242190.db2.gz USEUWEALGNUSQP-HXUWFJFHSA-N -1 0 446.511 2.851 40 0 IFABRM O=C(c1ccccc1F)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CC1)CC3 ZINC000100234865 557253578 /nfs/dbraw/zinc/25/35/78/557253578.db2.gz KPXCIZOKBNLGHI-FQEVSTJZSA-N -1 0 449.486 2.846 40 0 IFABRM CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)Cc5ccccc5)CC4)[n-]n3c(=O)c2C1 ZINC000100242805 557254442 /nfs/dbraw/zinc/25/44/42/557254442.db2.gz OPZLVDADDFIDNF-UHFFFAOYSA-N -1 0 447.539 2.678 40 0 IFABRM O=C(C1CC1)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CCCC1)CC3 ZINC000100243330 557255678 /nfs/dbraw/zinc/25/56/78/557255678.db2.gz ADABWLQPLOQENR-FQEVSTJZSA-N -1 0 437.544 2.973 40 0 IFABRM CCCC(=O)N1CC[C@H](c2cc3nc(C)c(CCC(=O)N4CCCCC4)c(=O)n3[n-]2)C1 ZINC000100685940 557269374 /nfs/dbraw/zinc/26/93/74/557269374.db2.gz MOBBFXSJRSQBKX-KRWDZBQOSA-N -1 0 427.549 2.804 40 0 IFABRM CCn1cc(C(=O)N2CCC(c3cc4nc(C)cc(=O)n4[n-]3)CC2)c(=O)c2ccc(C)nc21 ZINC000100723860 557271420 /nfs/dbraw/zinc/27/14/20/557271420.db2.gz UCAGCTRIEADOQA-UHFFFAOYSA-N -1 0 446.511 2.801 40 0 IFABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2cccc(N3CCCC3=O)c2)s1)c1ccccc1 ZINC000222570480 557353901 /nfs/dbraw/zinc/35/39/01/557353901.db2.gz IXVAEGKXUDAPQY-UHFFFAOYSA-N -1 0 443.510 2.718 40 0 IFABRM 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COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 ZINC000016153373 556585764 /nfs/dbraw/zinc/58/57/64/556585764.db2.gz RBRGZWUNBVTNNP-UHFFFAOYSA-N -1 0 440.543 2.679 40 0 IFABRM Cc1cc(F)ccc1S(=O)(=O)[N-]c1cc(-c2ccco2)nn1[C@H]1CCS(=O)(=O)C1 ZINC000011795961 556657102 /nfs/dbraw/zinc/65/71/02/556657102.db2.gz MDWYXDZZTQQPTH-AWEZNQCLSA-N -1 0 439.490 2.751 40 0 IFABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)c4ccccc4F)[n-]n3c(=O)c2C1 ZINC000019017963 556692742 /nfs/dbraw/zinc/69/27/42/556692742.db2.gz VEKVJYVKNLHNJY-HXUWFJFHSA-N -1 0 437.475 2.846 40 0 IFABRM COc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc4c(c(=O)n3[n-]2)CN(C(C)=O)CC4)c1 ZINC000019017959 556692824 /nfs/dbraw/zinc/69/28/24/556692824.db2.gz WHYXEXCECTWXJL-NRFANRHFSA-N -1 0 449.511 2.716 40 0 IFABRM CC(C)(C)c1ncc(C(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)[N-]3)C2)cn1 ZINC000019084775 556698798 /nfs/dbraw/zinc/69/87/98/556698798.db2.gz LSBHINVUYROXJK-AWEZNQCLSA-N -1 0 427.530 2.648 40 0 IFABRM CC(C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CCC1)CC3 ZINC000019085633 556699367 /nfs/dbraw/zinc/69/93/67/556699367.db2.gz GSYAMDUAGKYRRN-IBGZPJMESA-N -1 0 425.533 2.829 40 0 IFABRM CS(=O)(=O)N(Cc1ccccc1)Cc1ncc(C(=O)[O-])c(NCc2ccccc2)n1 ZINC000049469888 556705783 /nfs/dbraw/zinc/70/57/83/556705783.db2.gz WGFAFAIPUUBTDT-UHFFFAOYSA-N -1 0 426.498 2.749 40 0 IFABRM CN(Cc1ncc(C(=O)[O-])c(NCc2ccccc2)n1)S(=O)(=O)c1ccc(F)cc1 ZINC000049469922 556705790 /nfs/dbraw/zinc/70/57/90/556705790.db2.gz HCVBDWADECIOEK-UHFFFAOYSA-N -1 0 430.461 2.747 40 0 IFABRM CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2n[nH]c(=O)[n-]2)C1 ZINC000019449342 556759800 /nfs/dbraw/zinc/75/98/00/556759800.db2.gz QKSNGHLYSBNEIY-DEOSSOPVSA-N -1 0 433.512 2.777 40 0 IFABRM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)c1 ZINC000060839048 556808702 /nfs/dbraw/zinc/80/87/02/556808702.db2.gz VYDUGSPDCZPRLV-UHFFFAOYSA-N -1 0 439.493 2.907 40 0 IFABRM CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000408917239 556888915 /nfs/dbraw/zinc/88/89/15/556888915.db2.gz PPTWXLUFRLVHKN-NTUHNPAUSA-N -1 0 443.861 2.802 40 0 IFABRM CCN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(I)c2)C1=O ZINC000409063995 556940867 /nfs/dbraw/zinc/94/08/67/556940867.db2.gz FOMAAULVFBVUEP-IZZDOVSWSA-N -1 0 433.223 2.811 40 0 IFABRM COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000409067761 556942311 /nfs/dbraw/zinc/94/23/11/556942311.db2.gz RBSQTSXDMMLSEQ-UGZWPXFQSA-N -1 0 444.259 2.510 40 0 IFABRM COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000409067752 556942356 /nfs/dbraw/zinc/94/23/56/556942356.db2.gz RBSQTSXDMMLSEQ-OPYOOOJUSA-N -1 0 444.259 2.510 40 0 IFABRM COCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000409137537 556970140 /nfs/dbraw/zinc/97/01/40/556970140.db2.gz VTCWOQADQMTHTA-KPKJPENVSA-N -1 0 446.275 2.604 40 0 IFABRM COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)cc1 ZINC000020043542 556972496 /nfs/dbraw/zinc/97/24/96/556972496.db2.gz HVQWNHCCZYVFGG-UHFFFAOYSA-N -1 0 439.493 2.740 40 0 IFABRM O=C([O-])c1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1O ZINC000020151782 556991686 /nfs/dbraw/zinc/99/16/86/556991686.db2.gz BRBGDNQTPFQUSB-UHFFFAOYSA-N -1 0 442.234 2.822 40 0 IFABRM COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)ccc1OCC(=O)[O-] ZINC000409201316 557000433 /nfs/dbraw/zinc/00/04/33/557000433.db2.gz LLTUACRDMCDEIL-OMJMQIJPSA-N -1 0 448.497 2.596 40 0 IFABRM COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)[O-] ZINC000409201315 557000449 /nfs/dbraw/zinc/00/04/49/557000449.db2.gz LLTUACRDMCDEIL-NWRYFCBHSA-N -1 0 448.497 2.596 40 0 IFABRM CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000409220089 557003870 /nfs/dbraw/zinc/00/38/70/557003870.db2.gz YBUTUEAZBPPLQD-ZSOIEALJSA-N -1 0 426.878 2.756 40 0 IFABRM CC(C)CNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000409210192 557004580 /nfs/dbraw/zinc/00/45/80/557004580.db2.gz IPFMQOJOHAOWCX-NSIKDUERSA-N -1 0 426.878 2.612 40 0 IFABRM Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@@H]3SC(=O)[N-]C3=O)CC2)on1 ZINC000257328010 557005169 /nfs/dbraw/zinc/00/51/69/557005169.db2.gz XDTLGTTWDQUKPN-ZQIUZPCESA-N -1 0 443.529 2.880 40 0 IFABRM Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@H]3SC(=O)[N-]C3=O)CC2)on1 ZINC000257328009 557005212 /nfs/dbraw/zinc/00/52/12/557005212.db2.gz XDTLGTTWDQUKPN-CKEIUWERSA-N -1 0 443.529 2.880 40 0 IFABRM CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000409215626 557010473 /nfs/dbraw/zinc/01/04/73/557010473.db2.gz CMOXFDSVJLSNDE-ZSOIEALJSA-N -1 0 426.878 2.708 40 0 IFABRM CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000409216371 557011224 /nfs/dbraw/zinc/01/12/24/557011224.db2.gz KMBFOWYRYZPQEM-MHWRWJLKSA-N -1 0 437.470 2.928 40 0 IFABRM COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)[O-])C1=O ZINC000409234017 557025333 /nfs/dbraw/zinc/02/53/33/557025333.db2.gz XSXWTGXLYYRTKS-MDWZMJQESA-N -1 0 430.276 2.985 40 0 IFABRM CCOCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCc1ccc(OC)cc1 ZINC000217487720 557169816 /nfs/dbraw/zinc/16/98/16/557169816.db2.gz ZQAKJVVSAHPMFJ-UHFFFAOYSA-N -1 0 436.530 2.753 40 0 IFABRM CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2)cc1 ZINC000008729455 557170473 /nfs/dbraw/zinc/17/04/73/557170473.db2.gz YIKSROWPYQQMQH-UHFFFAOYSA-N -1 0 427.276 2.687 40 0 IFABRM COc1ccc(CCNS(=O)(=O)c2ccc(NCC(C)C)c(C(=O)[O-])c2)cc1OC ZINC000217621954 557172587 /nfs/dbraw/zinc/17/25/87/557172587.db2.gz HZIIDKYLWCHCAD-UHFFFAOYSA-N -1 0 436.530 2.991 40 0 IFABRM CC[C@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)CCOc3ccc(Cl)cc3)cc2NC1=O ZINC000585281436 557220782 /nfs/dbraw/zinc/22/07/82/557220782.db2.gz JIGZQOAEDLKQBL-MRXNPFEDSA-N -1 0 438.889 2.724 40 0 IFABRM Cc1cc2c(cc1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CC1)O[C@H](C(C)C)C(=O)N2 ZINC000585281949 557220872 /nfs/dbraw/zinc/22/08/72/557220872.db2.gz VBFWCEBLXCLKDC-MRXNPFEDSA-N -1 0 430.473 2.981 40 0 IFABRM Cc1nc2cc([C@H]3CCCN3C(=O)CCc3nc4ccccc4oc3=O)[n-]n2c(=O)c1C ZINC000100138799 557242179 /nfs/dbraw/zinc/24/21/79/557242179.db2.gz LORYHWMMCAROKR-GOSISDBHSA-N -1 0 433.468 2.849 40 0 IFABRM O=C(C1CC1)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1cccnc1)CC3 ZINC000100233781 557251149 /nfs/dbraw/zinc/25/11/49/557251149.db2.gz WSFYQXVSZSMFOC-NRFANRHFSA-N -1 0 432.528 2.852 40 0 IFABRM CCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)Cc5ccccc5)C4)[n-]n3c(=O)c2C1 ZINC000100234564 557253196 /nfs/dbraw/zinc/25/31/96/557253196.db2.gz KINQUEJASPQKPQ-GOSISDBHSA-N -1 0 447.539 2.678 40 0 IFABRM O=C(c1ccc(F)cc1)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CC1)CC3 ZINC000100234875 557253624 /nfs/dbraw/zinc/25/36/24/557253624.db2.gz OPJQFCBXGAMIGE-FQEVSTJZSA-N -1 0 449.486 2.846 40 0 IFABRM CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)C[C@@H]5C=CCC5)CC4)[n-]n3c(=O)c2C1 ZINC000100243091 557254918 /nfs/dbraw/zinc/25/49/18/557254918.db2.gz XPRRCEIBPFUCIN-MRXNPFEDSA-N -1 0 437.544 2.792 40 0 IFABRM CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)C(CC)CC)CC4)[n-]n3c(=O)c2C1 ZINC000100243068 557254970 /nfs/dbraw/zinc/25/49/70/557254970.db2.gz KGCXPAKZQBVRKV-UHFFFAOYSA-N -1 0 427.549 2.872 40 0 IFABRM CCCC(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CCC1)CC3 ZINC000100243260 557255638 /nfs/dbraw/zinc/25/56/38/557255638.db2.gz QOTKPIGZVMVRQD-IBGZPJMESA-N -1 0 425.533 2.973 40 0 IFABRM COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(Br)cc2)c(OC)c1 ZINC000113894415 557378851 /nfs/dbraw/zinc/37/88/51/557378851.db2.gz BMFUUURYFISDMB-UHFFFAOYSA-N -1 0 430.276 2.746 40 0 IFABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(N)=O)cc1C(=O)N1CCCCCC1 ZINC000113939858 557379631 /nfs/dbraw/zinc/37/96/31/557379631.db2.gz PZQVMQOZJVHKLJ-UHFFFAOYSA-N -1 0 431.514 2.611 40 0 IFABRM CSc1nnc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1 ZINC000222788689 557387128 /nfs/dbraw/zinc/38/71/28/557387128.db2.gz IKVANDYBESRAER-UHFFFAOYSA-N -1 0 448.964 2.818 40 0 IFABRM CC(C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000223091223 557430137 /nfs/dbraw/zinc/43/01/37/557430137.db2.gz OLZNFHLSMIQQEJ-UHFFFAOYSA-N -1 0 445.526 2.729 40 0 IFABRM COc1cccc(OC)c1NC(=O)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[n-]1 ZINC000015987559 557468616 /nfs/dbraw/zinc/46/86/16/557468616.db2.gz QDAFTFDAFSPDFL-UHFFFAOYSA-N -1 0 440.847 2.898 40 0 IFABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)s1)c1ccccc1 ZINC000223727820 557506724 /nfs/dbraw/zinc/50/67/24/557506724.db2.gz XXAZJQAMYZCWGT-UHFFFAOYSA-N -1 0 443.510 2.718 40 0 IFABRM COC(=O)c1cc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)ccc1Cl ZINC000223833681 557518653 /nfs/dbraw/zinc/51/86/53/557518653.db2.gz QICXIVBWECQOQP-UHFFFAOYSA-N -1 0 443.861 2.731 40 0 IFABRM CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1 ZINC000224815261 557654713 /nfs/dbraw/zinc/65/47/13/557654713.db2.gz RKRIMWIFXLPDHH-UHFFFAOYSA-N -1 0 426.520 2.890 40 0 IFABRM COc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC)c(Br)c2)c1 ZINC000224877330 557661163 /nfs/dbraw/zinc/66/11/63/557661163.db2.gz LYBAUQGJPJKYFM-UHFFFAOYSA-N -1 0 430.276 2.746 40 0 IFABRM COC(=O)CSc1nnc([N-]S(=O)(=O)Cc2ccc(Br)cc2)s1 ZINC000225042452 557682182 /nfs/dbraw/zinc/68/21/82/557682182.db2.gz MNSXGNCIQODDMO-UHFFFAOYSA-N -1 0 438.350 2.508 40 0 IFABRM C[C@@H]1Cc2ccccc2N1CCC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225068842 557685001 /nfs/dbraw/zinc/68/50/01/557685001.db2.gz CNHWQQRNXXZZMQ-CYBMUJFWSA-N -1 0 437.591 2.642 40 0 IFABRM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 ZINC000225074799 557685403 /nfs/dbraw/zinc/68/54/03/557685403.db2.gz LOYPSPAVGIIYLX-UHFFFAOYSA-N -1 0 446.510 2.995 40 0 IFABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCOc3cccc(C)c3)s2)cc1 ZINC000225125280 557689989 /nfs/dbraw/zinc/68/99/89/557689989.db2.gz MHGCFUQIHHVBBV-UHFFFAOYSA-N -1 0 432.527 2.765 40 0 IFABRM O=C(Nc1nnc(S(=O)(=O)[N-]C[C@@H]2CCCO2)s1)c1ccc(Cl)cc1Cl ZINC000225202537 557699712 /nfs/dbraw/zinc/69/97/12/557699712.db2.gz VZAMKYBSZKUWDE-VIFPVBQESA-N -1 0 437.330 2.555 40 0 IFABRM C[C@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)N2CCOCC2)C1 ZINC000225765655 557774531 /nfs/dbraw/zinc/77/45/31/557774531.db2.gz YISSZKJLHMMHPU-ASJPCPMZSA-N -1 0 444.553 2.807 40 0 IFABRM O=C(/C=C/c1ccco1)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004544745 562943369 /nfs/dbraw/zinc/94/33/69/562943369.db2.gz JAPJOLBDXOXSKE-WRBWEIJPSA-N -1 0 432.476 2.832 40 0 IFABRM Cc1nc2cc([C@@H]3CCN(C(=O)C(C)(C)C)C3)[n-]n2c(=O)c1CCC(=O)NC(C)(C)C ZINC000257252982 568689942 /nfs/dbraw/zinc/68/99/42/568689942.db2.gz JXBPGPNLSMFKQE-OAHLLOKOSA-N -1 0 429.565 2.953 40 0 IFABRM CN(C[C@]1(O)CCCN(c2ccnc3cccnc32)C1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257269427 568697262 /nfs/dbraw/zinc/69/72/62/568697262.db2.gz MPXGJGCADJJNBQ-XMMPIXPASA-N -1 0 440.544 2.845 40 0 IFABRM CCN1C(=O)N/C(=C/c2cc(Br)c([O-])c(I)c2)C1=O ZINC000027136726 568862987 /nfs/dbraw/zinc/86/29/87/568862987.db2.gz QZNLNGMUBPDNHO-WEVVVXLNSA-N -1 0 437.031 2.672 40 0 IFABRM O=C([O-])COc1ccc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O ZINC000144622710 569255052 /nfs/dbraw/zinc/25/50/52/569255052.db2.gz JOUGRBYAMWIPRP-NVNXTCNLSA-N -1 0 431.267 2.683 40 0 IFABRM O=C([O-])COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br ZINC000165863129 569255284 /nfs/dbraw/zinc/25/52/84/569255284.db2.gz RLRHIKFEDBLDQD-NVNXTCNLSA-N -1 0 431.267 2.683 40 0 IFABRM CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCC(=O)[O-] ZINC000198081485 569255378 /nfs/dbraw/zinc/25/53/78/569255378.db2.gz DKCJFYNOYZAPDM-SXGWCWSVSA-N -1 0 430.869 2.972 40 0 IFABRM COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c1OCC(=O)[O-] ZINC000214510234 569256168 /nfs/dbraw/zinc/25/61/68/569256168.db2.gz PBEBNESKXSKTHL-MHWRWJLKSA-N -1 0 442.449 2.834 40 0 IFABRM CC(=O)N1N=C(c2ccc(N(C)C)cc2)C[C@H]1N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000008863619 569291539 /nfs/dbraw/zinc/29/15/39/569291539.db2.gz NDVWHSOKUWWYHL-GOTSBHOMSA-N -1 0 433.512 2.802 40 0 IFABRM Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(CO)C(=O)[O-])cc1 ZINC000218230177 569456890 /nfs/dbraw/zinc/45/68/90/569456890.db2.gz UVYHYDKSNCCIEB-JFIYKMOQSA-N -1 0 425.300 2.761 40 0 IFABRM Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(CO)C(=O)[O-])cc1 ZINC000242687794 569462121 /nfs/dbraw/zinc/46/21/21/569462121.db2.gz UVYHYDKSNCCIEB-NUJGCVRESA-N -1 0 425.300 2.761 40 0 IFABRM CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccc(Br)cc2)nc1C(=O)[O-] ZINC000071195277 569582771 /nfs/dbraw/zinc/58/27/71/569582771.db2.gz XQJAAMCWNPHNIG-AWEZNQCLSA-N -1 0 449.261 2.524 40 0 IFABRM CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccc(N2CCOCC2)c2nonc21 ZINC000035898141 519393870 /nfs/dbraw/zinc/39/38/70/519393870.db2.gz AQSHUXMEBUYNTN-DECQCQTCSA-N -1 0 426.473 2.691 40 0 IFABRM CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C(=O)[O-])CC2)cc1 ZINC000035897742 519838450 /nfs/dbraw/zinc/83/84/50/519838450.db2.gz KVCADAZCZCTMCC-JYRKZWEQSA-N -1 0 446.569 2.556 40 0 IFABRM CCOc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)ccc1O ZINC000012377911 520785000 /nfs/dbraw/zinc/78/50/00/520785000.db2.gz KIMHTUFULCKHRS-JJRVBVJISA-N -1 0 430.404 2.956 40 0 IFABRM CC1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2cn(CC(=O)[O-])c4ccccc24)C3)CC1 ZINC000012117826 521046206 /nfs/dbraw/zinc/04/62/06/521046206.db2.gz 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COC(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1 ZINC000224951416 557670386 /nfs/dbraw/zinc/67/03/86/557670386.db2.gz VEYIDURNZIUMOD-UHFFFAOYSA-N -1 0 430.482 2.582 40 0 IFABRM COC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1C ZINC000225002871 557676126 /nfs/dbraw/zinc/67/61/26/557676126.db2.gz DVZIWJCRFXXIEW-UHFFFAOYSA-N -1 0 446.510 2.995 40 0 IFABRM Cc1ccc(OC[C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1C ZINC000225006106 557676558 /nfs/dbraw/zinc/67/65/58/557676558.db2.gz UHZPHUZOWHXHDT-CYBMUJFWSA-N -1 0 426.564 2.885 40 0 IFABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCOc3ccc(F)cc3)s2)c1 ZINC000225192768 557698167 /nfs/dbraw/zinc/69/81/67/557698167.db2.gz AKTFHWBSCRUDAT-UHFFFAOYSA-N -1 0 436.490 2.595 40 0 IFABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225327722 557711636 /nfs/dbraw/zinc/71/16/36/557711636.db2.gz FXUVDFXETAOSPX-UHFFFAOYSA-N -1 0 439.563 2.853 40 0 IFABRM COc1ccccc1OC[C@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225599470 557749647 /nfs/dbraw/zinc/74/96/47/557749647.db2.gz ADCXBTCFIXHVFA-ZDUSSCGKSA-N -1 0 448.526 2.545 40 0 IFABRM COC(=O)CSc1nnc([N-]S(=O)(=O)Cc2cccc(Br)c2)s1 ZINC000225761891 557773940 /nfs/dbraw/zinc/77/39/40/557773940.db2.gz RFORARFMILKIDO-UHFFFAOYSA-N -1 0 438.350 2.508 40 0 IFABRM O=C([O-])COc1ccccc1C(=O)N1C[C@@H](c2ccccc2F)[C@]2(C1)CCCCC(=O)N2 ZINC000257214275 568671651 /nfs/dbraw/zinc/67/16/51/568671651.db2.gz CLJCGQSOPOPKNS-MHECFPHRSA-N -1 0 440.471 2.958 40 0 IFABRM O=C([O-])c1cccc(O[C@@H]2CN(CC(=O)Nc3nc4ccc(Cl)cc4s3)C[C@H]2O)c1 ZINC000257266737 568696059 /nfs/dbraw/zinc/69/60/59/568696059.db2.gz MEGYLBLWKCMRLL-HZPDHXFCSA-N -1 0 447.900 2.711 40 0 IFABRM CN(C[C@@]1(O)CCCN(c2ccnc3cccnc32)C1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257269426 568697073 /nfs/dbraw/zinc/69/70/73/568697073.db2.gz MPXGJGCADJJNBQ-DEOSSOPVSA-N -1 0 440.544 2.845 40 0 IFABRM Cc1nc2cc([C@H]3CCN(C(=O)c4ccsc4)C3)[n-]n2c(=O)c1CCC(=O)NC(C)C ZINC000257284580 568704210 /nfs/dbraw/zinc/70/42/10/568704210.db2.gz PDGCEOBBTZIMEK-HNNXBMFYSA-N -1 0 441.557 2.892 40 0 IFABRM CC(C)c1ccc(S(=O)(=O)N(CCCCCC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575420298 568863334 /nfs/dbraw/zinc/86/33/34/568863334.db2.gz AGVGSMGGJWQQNX-QGZVFWFLSA-N -1 0 431.576 2.633 40 0 IFABRM O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c1 ZINC000575425986 568865503 /nfs/dbraw/zinc/86/55/03/568865503.db2.gz JZXDTSLVMQMDPI-AWEZNQCLSA-N -1 0 427.887 2.544 40 0 IFABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])C2=O)o1 ZINC000033660548 569245526 /nfs/dbraw/zinc/24/55/26/569245526.db2.gz GQSVPNDYILQWOE-WLRTZDKTSA-N -1 0 449.353 2.825 40 0 IFABRM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002685642 569416849 /nfs/dbraw/zinc/41/68/49/569416849.db2.gz WXBHMVXALFGBMM-UHFFFAOYSA-N -1 0 425.532 2.584 40 0 IFABRM COc1cccc(OC)c1Cn1nnc2c1nc(C(=O)Nc1ccccc1Cl)[n-]c2=O ZINC000020059784 569587061 /nfs/dbraw/zinc/58/70/61/569587061.db2.gz YOGFASKHLZTTPY-UHFFFAOYSA-N -1 0 440.847 2.898 40 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438.509 2.971 40 0 IFABRM COc1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C(=O)[O-])[C@@H]2C(=O)N(C)C)cc1OC ZINC000001665889 555708499 /nfs/dbraw/zinc/70/84/99/555708499.db2.gz ZOQZQZZCOKBEKI-SSKFGXFMSA-N -1 0 443.496 2.814 40 0 IFABRM O=C1C(=Cc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)N1Nc1nc([O-])cc(=O)[nH]1 ZINC000005838666 556067657 /nfs/dbraw/zinc/06/76/57/556067657.db2.gz PGWSHZXVGCVESQ-DHDCSXOGSA-N -1 0 442.262 2.530 40 0 IFABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3O[C@H](C)C(=O)[O-])C2=O)o1 ZINC000035394085 556094870 /nfs/dbraw/zinc/09/48/70/556094870.db2.gz UZJXKRGPJMKCNH-DOQDJBIESA-N -1 0 448.815 2.664 40 0 IFABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000408693546 556099235 /nfs/dbraw/zinc/09/92/35/556099235.db2.gz ZKIXVRXWMVADKW-UHFFFAOYSA-N -1 0 440.905 2.630 40 0 IFABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)CC)ccc1OC ZINC000010008913 556321190 /nfs/dbraw/zinc/32/11/90/556321190.db2.gz SPSPUUAXWWOYCQ-AWEZNQCLSA-N -1 0 433.530 2.774 40 0 IFABRM COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCC(=O)[O-] ZINC000013124176 556474831 /nfs/dbraw/zinc/47/48/31/556474831.db2.gz WEYSIQTZCWWOOC-VBKFSLOCSA-N -1 0 447.285 2.820 40 0 IFABRM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000016124637 556584361 /nfs/dbraw/zinc/58/43/61/556584361.db2.gz UQSYLMWBCUBHMH-UHFFFAOYSA-N -1 0 428.532 2.535 40 0 IFABRM Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(=O)[O-])c(NCc3ccccc3)n2)cc1 ZINC000049469910 556705785 /nfs/dbraw/zinc/70/57/85/556705785.db2.gz DADXDRKVEVUDNB-UHFFFAOYSA-N -1 0 426.498 2.916 40 0 IFABRM O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000059244738 556795533 /nfs/dbraw/zinc/79/55/33/556795533.db2.gz NYOKMAYQUKWEFQ-UHFFFAOYSA-N -1 0 438.918 2.873 40 0 IFABRM CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-] ZINC000003831402 556818417 /nfs/dbraw/zinc/81/84/17/556818417.db2.gz JSDRRTOADPPCHY-ZPMCFJSWSA-N -1 0 438.524 2.567 40 0 IFABRM O=C(COc1ccc(/C=C2/NC(=O)[N-]C2=O)cc1Br)Nc1ccc(F)cc1 ZINC000409046664 556930343 /nfs/dbraw/zinc/93/03/43/556930343.db2.gz LECWJVAPQKOUJL-RIYZIHGNSA-N -1 0 434.221 2.786 40 0 IFABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O ZINC000409149184 556974129 /nfs/dbraw/zinc/97/41/29/556974129.db2.gz YROPICPIKWMBTR-CXUHLZMHSA-N -1 0 430.413 2.964 40 0 IFABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)[O-])C2=O)cc1 ZINC000409165614 556982003 /nfs/dbraw/zinc/98/20/03/556982003.db2.gz AEZNPLPFMRFSFX-LICLKQGHSA-N -1 0 442.449 2.834 40 0 IFABRM CCOc1cccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)c1OCC(=O)[O-] ZINC000409208274 556997269 /nfs/dbraw/zinc/99/72/69/556997269.db2.gz ADULKVULZUFCQA-NVNXTCNLSA-N -1 0 437.470 2.784 40 0 IFABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1 ZINC000106710054 557158585 /nfs/dbraw/zinc/15/85/85/557158585.db2.gz RULKJQBYLUNYBH-BOPFTXTBSA-N -1 0 442.449 2.540 40 0 IFABRM COc1ccc(N2C(=O)C[C@H](c3c(C)[n-]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)c(OC)c1 ZINC000100069173 557239539 /nfs/dbraw/zinc/23/95/39/557239539.db2.gz DJJFFWJROZOSFP-CQSZACIVSA-N -1 0 447.451 2.827 40 0 IFABRM CCc1cc(=O)n2[n-]c([C@@H]3CCCN3C(=O)CCCn3cnc4ccccc4c3=O)cc2n1 ZINC000100139097 557242350 /nfs/dbraw/zinc/24/23/50/557242350.db2.gz USEUWEALGNUSQP-FQEVSTJZSA-N -1 0 446.511 2.851 40 0 IFABRM CCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)Cc5ccccc5)C4)[n-]n3c(=O)c2C1 ZINC000100234567 557253397 /nfs/dbraw/zinc/25/33/97/557253397.db2.gz KINQUEJASPQKPQ-SFHVURJKSA-N -1 0 447.539 2.678 40 0 IFABRM O=C(c1ccccc1F)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CC1)CC3 ZINC000100234862 557253593 /nfs/dbraw/zinc/25/35/93/557253593.db2.gz KPXCIZOKBNLGHI-HXUWFJFHSA-N -1 0 449.486 2.846 40 0 IFABRM CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@@H]5CC56CCC6)CC4)[n-]n3c(=O)c2C1 ZINC000100729266 557272289 /nfs/dbraw/zinc/27/22/89/557272289.db2.gz LDAGYWPZJUBWGR-KRWDZBQOSA-N -1 0 437.544 2.626 40 0 IFABRM COc1ccc(CC(=O)N[C@@H](C)c2cc(=O)n3[n-]c(C4CCOCC4)cc3n2)cc1F ZINC000100730005 557272334 /nfs/dbraw/zinc/27/23/34/557272334.db2.gz CMANQZKBCKYKJQ-ZDUSSCGKSA-N -1 0 428.464 2.897 40 0 IFABRM Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@@H]3SC(=O)[N-]C3=O)CC2)on1 ZINC000100743726 557274597 /nfs/dbraw/zinc/27/45/97/557274597.db2.gz XDTLGTTWDQUKPN-VBQJREDUSA-N -1 0 443.529 2.880 40 0 IFABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc1 ZINC000013585762 557355667 /nfs/dbraw/zinc/35/56/67/557355667.db2.gz SBXLJFOPAYKSJC-UHFFFAOYSA-N -1 0 434.495 2.703 40 0 IFABRM CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc(Br)c2)cc1 ZINC000113870326 557377639 /nfs/dbraw/zinc/37/76/39/557377639.db2.gz RQEOWEBLVHDLMR-UHFFFAOYSA-N -1 0 427.276 2.687 40 0 IFABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCCN(C)c2ccccc2)s1 ZINC000222827794 557391141 /nfs/dbraw/zinc/39/11/41/557391141.db2.gz NLNMHPYJCAWGNU-UHFFFAOYSA-N -1 0 445.570 2.904 40 0 IFABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCOc2ccccc2Cl)s1)c1ccccc1 ZINC000223293477 557456570 /nfs/dbraw/zinc/45/65/70/557456570.db2.gz SXACODBGFLYZNH-UHFFFAOYSA-N -1 0 438.918 2.801 40 0 IFABRM COc1cc([N-]S(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)c(C(C)=O)cc1OC ZINC000223330984 557460031 /nfs/dbraw/zinc/46/00/31/557460031.db2.gz RDWFGEHJGKPDIR-UHFFFAOYSA-N -1 0 426.834 2.795 40 0 IFABRM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)cc1 ZINC000223669720 557499766 /nfs/dbraw/zinc/49/97/66/557499766.db2.gz SPKWHFUKFYHBFY-UHFFFAOYSA-N -1 0 436.555 2.953 40 0 IFABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCCC2)s1 ZINC000223769807 557511000 /nfs/dbraw/zinc/51/10/00/557511000.db2.gz UFZDMMVGUGMJFJ-UHFFFAOYSA-N -1 0 437.547 2.704 40 0 IFABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CC2(c3ccccc3)CCOCC2)s1 ZINC000223863300 557522037 /nfs/dbraw/zinc/52/20/37/557522037.db2.gz DIYLFNOERGIJHJ-UHFFFAOYSA-N -1 0 438.575 2.549 40 0 IFABRM COC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1 ZINC000224401433 557602115 /nfs/dbraw/zinc/60/21/15/557602115.db2.gz DONPWJZHTBJBOR-UHFFFAOYSA-N -1 0 432.911 2.764 40 0 IFABRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000224775322 557650369 /nfs/dbraw/zinc/65/03/69/557650369.db2.gz QWWUBOJESLZSDQ-UHFFFAOYSA-N -1 0 448.950 2.845 40 0 IFABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2F)cc1OC ZINC000224812793 557654617 /nfs/dbraw/zinc/65/46/17/557654617.db2.gz FPKORWMRICPLHM-UHFFFAOYSA-N -1 0 448.266 2.885 40 0 IFABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NCCCOC)ccc21 ZINC000224912535 557666291 /nfs/dbraw/zinc/66/62/91/557666291.db2.gz UTDDABYQIUAQRL-UHFFFAOYSA-N -1 0 445.541 2.553 40 0 IFABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCSCc3ccco3)s2)c1 ZINC000224912862 557666371 /nfs/dbraw/zinc/66/63/71/557666371.db2.gz ZCPFJRGPMNDZDL-UHFFFAOYSA-N -1 0 438.556 2.904 40 0 IFABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cc(OC)c(OC)cc3C(=O)OC)ccc21 ZINC000224989058 557674726 /nfs/dbraw/zinc/67/47/26/557674726.db2.gz ZMHROKPWUNDCLK-UHFFFAOYSA-N -1 0 448.497 2.590 40 0 IFABRM COC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000225065438 557684547 /nfs/dbraw/zinc/68/45/47/557684547.db2.gz RIUIYHCQPGYNJI-UHFFFAOYSA-N -1 0 432.483 2.686 40 0 IFABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000225079723 557685794 /nfs/dbraw/zinc/68/57/94/557685794.db2.gz FHURRZREJHWGTM-CQSZACIVSA-N -1 0 429.498 2.669 40 0 IFABRM CCN(CC)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000225088116 557686569 /nfs/dbraw/zinc/68/65/69/557686569.db2.gz NOXOUFRNHOHGTR-UHFFFAOYSA-N -1 0 429.498 2.623 40 0 IFABRM Cc1cccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000225125339 557690001 /nfs/dbraw/zinc/69/00/01/557690001.db2.gz WDRCMTPIXFNENC-UHFFFAOYSA-N -1 0 432.527 2.765 40 0 IFABRM COc1ccc(OC[C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000225202215 557699607 /nfs/dbraw/zinc/69/96/07/557699607.db2.gz VSHOHEOMNNCLII-ZDUSSCGKSA-N -1 0 448.526 2.545 40 0 IFABRM COC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1C ZINC000225777301 557776546 /nfs/dbraw/zinc/77/65/46/557776546.db2.gz GFMRIAJKVZAJFV-UHFFFAOYSA-N -1 0 446.510 2.995 40 0 IFABRM COC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 ZINC000225783831 557777677 /nfs/dbraw/zinc/77/76/77/557777677.db2.gz PSDCBXMLCHUANT-UHFFFAOYSA-N -1 0 432.483 2.686 40 0 IFABRM CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005706779 562944431 /nfs/dbraw/zinc/94/44/31/562944431.db2.gz LYFZBGIZNYYJJR-WOJBJXKFSA-N -1 0 428.485 2.845 40 0 IFABRM C[C@H]1C[C@H]([C@@H](CC2CC(=O)NC(=O)C2)OC(=O)C=C([O-])c2ccccc2)C(=O)[C@@H](C)C1 ZINC000017147955 563021445 /nfs/dbraw/zinc/02/14/45/563021445.db2.gz BCMABKOQTPATAU-BAAGSCJXSA-N -1 0 427.497 2.865 40 0 IFABRM CSCC[C@@H](NC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)[O-] ZINC000256027825 568663179 /nfs/dbraw/zinc/66/31/79/568663179.db2.gz FCEJUIWAMCQBAA-MOPGFXCFSA-N -1 0 429.494 2.842 40 0 IFABRM Cc1nc2cc([C@H]3CCCN3C(=O)C3CC3)[n-]n2c(=O)c1CCC(=O)NC1CCCC1 ZINC000257236455 568682097 /nfs/dbraw/zinc/68/20/97/568682097.db2.gz HCHOCRGAHYCDSK-LJQANCHMSA-N -1 0 425.533 2.808 40 0 IFABRM Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000257338192 568728036 /nfs/dbraw/zinc/72/80/36/568728036.db2.gz YWJDLJGXEHASIZ-UHFFFAOYSA-N -1 0 442.946 2.552 40 0 IFABRM CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3[C@H](CCCN3C(=O)COCC(=O)[O-])O[C@H]21 ZINC000257338842 568728202 /nfs/dbraw/zinc/72/82/02/568728202.db2.gz YZDSHYLPGKNRTA-NWZZKEMCSA-N -1 0 433.501 2.795 40 0 IFABRM CC(C)[C@@H](CO)Nc1nc(-c2ccncc2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1 ZINC000329020294 568809445 /nfs/dbraw/zinc/80/94/45/568809445.db2.gz OAFWNMGFLBUSIB-GOSISDBHSA-N -1 0 444.517 2.653 40 0 IFABRM CCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4cn(C)nc4C(=O)[O-])cc3C2=O)cc1 ZINC000575410873 568860793 /nfs/dbraw/zinc/86/07/93/568860793.db2.gz OQIAFHLKQSDQLI-UHFFFAOYSA-N -1 0 434.408 2.570 40 0 IFABRM O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c1 ZINC000575425707 568865043 /nfs/dbraw/zinc/86/50/43/568865043.db2.gz HLRVQYHJBRXUDU-OAHLLOKOSA-N -1 0 441.914 2.540 40 0 IFABRM CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1 ZINC000017100626 569174056 /nfs/dbraw/zinc/17/40/56/569174056.db2.gz ZVSUWYAOTPHDHM-UXPWSPDFSA-N -1 0 436.574 2.924 40 0 IFABRM COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC[C@H]3C)[nH]c(=O)c21 ZINC000253564241 569208825 /nfs/dbraw/zinc/20/88/25/569208825.db2.gz GHGHXLOTDDQLCQ-ZIAGYGMSSA-N -1 0 425.489 2.943 40 0 IFABRM CCOc1cc(/C=N/NC(=O)c2cc(OC)cc(OC)c2)cc(Cl)c1OCC(=O)[O-] ZINC000008811168 569219164 /nfs/dbraw/zinc/21/91/64/569219164.db2.gz BTBRMUQLWLUJHC-LSHDLFTRSA-N -1 0 436.848 2.983 40 0 IFABRM O=C([O-])[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccncc1 ZINC000009973016 569220230 /nfs/dbraw/zinc/22/02/30/569220230.db2.gz DUGJNAUXOYHNSK-RBUKOAKNSA-N -1 0 434.404 2.556 40 0 IFABRM CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)[O-])C1=O ZINC000205676580 569255558 /nfs/dbraw/zinc/25/55/58/569255558.db2.gz FMVCJPYWBKOSIP-WUXMJOGZSA-N -1 0 444.259 2.512 40 0 IFABRM CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000205707707 569255613 /nfs/dbraw/zinc/25/56/13/569255613.db2.gz DWVPLEDRVHZSIF-WUXMJOGZSA-N -1 0 444.259 2.512 40 0 IFABRM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1 ZINC000002889862 569424368 /nfs/dbraw/zinc/42/43/68/569424368.db2.gz HEVAUQAFPUDBDZ-UHFFFAOYSA-N -1 0 435.502 2.744 40 0 IFABRM CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccc(Br)cc2)nc1C(=O)[O-] ZINC000071195276 569582787 /nfs/dbraw/zinc/58/27/87/569582787.db2.gz XQJAAMCWNPHNIG-CQSZACIVSA-N -1 0 449.261 2.524 40 0 IFABRM Cc1nc(/C=C/C(=O)N2CCC[C@H](c3cc([N-]c4nncs4)nc(C)n3)C2)cs1 ZINC000585290895 569584799 /nfs/dbraw/zinc/58/47/99/569584799.db2.gz HCSFTMSOGGZUCC-GJBLVYBDSA-N -1 0 427.559 3.564 40 0 IFABRM Cc1nc(/C=C/C(=O)N2CCC[C@@H](c3cc([N-]c4nncs4)nc(C)n3)C2)cs1 ZINC000585290906 569584846 /nfs/dbraw/zinc/58/48/46/569584846.db2.gz HCSFTMSOGGZUCC-VBROQKIQSA-N -1 0 427.559 3.564 40 0 IFABRM CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 ZINC000408692996 556092783 /nfs/dbraw/zinc/09/27/83/556092783.db2.gz AOOALVPZKKLPJM-UHFFFAOYSA-N -1 0 445.541 2.872 40 0 IFABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 ZINC000408693378 556098769 /nfs/dbraw/zinc/09/87/69/556098769.db2.gz RBHHTGWSLIYTKZ-UHFFFAOYSA-N -1 0 432.498 2.909 40 0 IFABRM CCc1[n-]n2c(nc(CSc3nnc(N)s3)cc2=O)c1-c1ccc(OC)c(OC)c1 ZINC000009936212 556318472 /nfs/dbraw/zinc/31/84/72/556318472.db2.gz ZXDPQZOACTYLPU-UHFFFAOYSA-N -1 0 444.542 2.995 40 0 IFABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC(C)C)ccc1OC ZINC000010008911 556321080 /nfs/dbraw/zinc/32/10/80/556321080.db2.gz DXJIDISGRNUTOB-UHFFFAOYSA-N -1 0 433.530 2.632 40 0 IFABRM O=C([O-])c1cccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1 ZINC000016450322 556609473 /nfs/dbraw/zinc/60/94/73/556609473.db2.gz OOBXFBIIKSZQHN-UNOMPAQXSA-N -1 0 448.410 2.846 40 0 IFABRM Cn1c2ccccc2nc1C[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)[O-] ZINC000514289231 556625499 /nfs/dbraw/zinc/62/54/99/556625499.db2.gz JXOVAEVMJRPQFE-IRXDYDNUSA-N -1 0 427.526 2.918 40 0 biogenic,in-vitro IFABRM COCc1nn2c(nnc3c(=O)n(CCCC(=O)[O-])ccc32)c1-c1ccc(Cl)cc1 ZINC000040396168 556638641 /nfs/dbraw/zinc/63/86/41/556638641.db2.gz GVWNDHFIZLRBQS-UHFFFAOYSA-N -1 0 427.848 2.771 40 0 IFABRM COC(=O)C(=C([O-])C(=O)Nc1nc2ccc(OC)cc2s1)c1cnc2ccccc2n1 ZINC000017213238 556673435 /nfs/dbraw/zinc/67/34/35/556673435.db2.gz CSKSCPISDXDWDO-QGZVFWFLSA-N -1 0 436.449 2.713 40 0 IFABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)Cc4ccccc4)[n-]n3c(=O)c2C1 ZINC000019017939 556692734 /nfs/dbraw/zinc/69/27/34/556692734.db2.gz CYPWBSLHWJEHSH-NRFANRHFSA-N -1 0 433.512 2.636 40 0 IFABRM COc1ccc(C(=O)N2CCCC[C@H]2c2cc3nc4c(c(=O)n3[n-]2)CN(C(C)=O)CC4)cc1 ZINC000019017951 556692755 /nfs/dbraw/zinc/69/27/55/556692755.db2.gz GRMJWFNYCKLSPI-NRFANRHFSA-N -1 0 449.511 2.716 40 0 IFABRM COc1ccccc1C(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(C)=O)CC3 ZINC000019017965 556692803 /nfs/dbraw/zinc/69/28/03/556692803.db2.gz VYQSANZSJIOGPL-HXUWFJFHSA-N -1 0 449.511 2.716 40 0 IFABRM O=S(=O)([N-]S(=O)(=O)c1ccc(F)cc1)c1nnc(-c2ccccc2Cl)s1 ZINC000019419334 556755435 /nfs/dbraw/zinc/75/54/35/556755435.db2.gz UZHYDUGLUDCEQX-UHFFFAOYSA-N -1 0 433.895 2.665 40 0 IFABRM CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2n[nH]c(=O)[n-]2)C1 ZINC000019449340 556759810 /nfs/dbraw/zinc/75/98/10/556759810.db2.gz QKSNGHLYSBNEIY-XMMPIXPASA-N -1 0 433.512 2.777 40 0 IFABRM COc1ccc(CC(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)[N-]3)C2)cc1OC ZINC000019560410 556802002 /nfs/dbraw/zinc/80/20/02/556802002.db2.gz RXMXOSGSLZGFGQ-INIZCTEOSA-N -1 0 443.525 2.507 40 0 IFABRM COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC(=O)[O-] ZINC000408987283 556909819 /nfs/dbraw/zinc/90/98/19/556909819.db2.gz VXWOLONSMUBMHJ-LJQANCHMSA-N -1 0 427.482 2.590 40 0 IFABRM CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000019933575 556949914 /nfs/dbraw/zinc/94/99/14/556949914.db2.gz CNIJIPPXWCLYIO-UHFFFAOYSA-N -1 0 446.510 2.506 40 0 IFABRM COc1cccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c1OCC(=O)Nc1ccccc1 ZINC000409123836 556961268 /nfs/dbraw/zinc/96/12/68/556961268.db2.gz FBZYEVISRJFCJN-MHWRWJLKSA-N -1 0 442.449 2.834 40 0 IFABRM CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C1=O ZINC000409239241 557020442 /nfs/dbraw/zinc/02/04/42/557020442.db2.gz OYQIDZCVAGDPAX-BJMVGYQFSA-N -1 0 448.067 2.588 40 0 IFABRM Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)n2C)cc1 ZINC000409339524 557067275 /nfs/dbraw/zinc/06/72/75/557067275.db2.gz JNWRSDXAOPDJDV-UHFFFAOYSA-N -1 0 439.497 2.734 40 0 IFABRM COc1ccc(CCNc2ccc(S(=O)(=O)NCC(C)C)cc2C(=O)[O-])cc1OC ZINC000217554743 557170941 /nfs/dbraw/zinc/17/09/41/557170941.db2.gz YKEKCAUPJCFTRN-UHFFFAOYSA-N -1 0 436.530 2.991 40 0 IFABRM COc1ccc(CCNS(=O)(=O)c2ccc(NC[C@@H]3CCCO3)c(C(=O)[O-])c2)cc1 ZINC000217620217 557172088 /nfs/dbraw/zinc/17/20/88/557172088.db2.gz NWOBLTONZDTRRR-KRWDZBQOSA-N -1 0 434.514 2.505 40 0 IFABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN(C(=O)c4cnc5c(OC)cccc5c4O)C3)cc2n1 ZINC000100138287 557242303 /nfs/dbraw/zinc/24/23/03/557242303.db2.gz CSHWPLXPKLLBBE-AWEZNQCLSA-N -1 0 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IFABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2Cl)c1C ZINC000010112081 569221254 /nfs/dbraw/zinc/22/12/54/569221254.db2.gz QELGFSWENSUAJM-UHFFFAOYSA-N -1 0 435.933 2.672 40 0 IFABRM CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2n[nH]c(=O)[n-]2)CC1 ZINC000019700222 569231168 /nfs/dbraw/zinc/23/11/68/569231168.db2.gz MBZCCAAKOINJFD-UHFFFAOYSA-N -1 0 433.512 2.731 40 0 IFABRM CC[C@H](C)CC[C@H](O)CC(=O)O[C@H](CCCCC(C)C)CC(=O)N[C@H](CO)C(=O)[O-] ZINC000225457173 291342770 /nfs/dbraw/zinc/34/27/70/291342770.db2.gz LQIHCTVXRQRKEH-INDMIFKZSA-N -1 0 431.570 2.644 40 0 biogenic,in-vitro IFABRM C[C@@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)CC3(CC(=O)[O-])CCCC3)CCN2C1=O ZINC000005415740 291347972 /nfs/dbraw/zinc/34/79/72/291347972.db2.gz ZRPCLLLOPRIYMA-WMZOPIPTSA-N -1 0 427.501 2.648 40 0 biogenic,in-vitro IFABRM C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)[O-])c3nc(NC(=O)c4ccco4)sc3C[C@H]12 ZINC000004222446 291348171 /nfs/dbraw/zinc/34/81/71/291348171.db2.gz UXBGDOFJNRWMIY-JLPLXXEWSA-N -1 0 434.514 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557699946 /nfs/dbraw/zinc/69/99/46/557699946.db2.gz PTDLHEDYKBQFON-UHFFFAOYSA-N -1 0 432.483 2.686 40 0 IFABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCN(C)c2ccccc2)s1 ZINC000225278382 557708154 /nfs/dbraw/zinc/70/81/54/557708154.db2.gz VGFMMQYUZZQCLR-UHFFFAOYSA-N -1 0 431.543 2.514 40 0 IFABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1ccc(F)c(C)c1 ZINC000225605677 557750434 /nfs/dbraw/zinc/75/04/34/557750434.db2.gz UGXMGMIKYXGUII-UHFFFAOYSA-N -1 0 428.507 2.728 40 0 IFABRM COc1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1OC ZINC000000924344 562919657 /nfs/dbraw/zinc/91/96/57/562919657.db2.gz INYCSOAWSPFRLP-KRWDZBQOSA-N -1 0 435.498 2.772 40 0 IFABRM COc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1OC ZINC000000924342 562919685 /nfs/dbraw/zinc/91/96/85/562919685.db2.gz INYCSOAWSPFRLP-QGZVFWFLSA-N -1 0 435.498 2.772 40 0 IFABRM CCCCOc1ccc(NC(=O)CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)cc1 ZINC000257252658 568689898 /nfs/dbraw/zinc/68/98/98/568689898.db2.gz JVPOVYQDSAJOOY-NHCUHLMSSA-N -1 0 428.485 2.626 40 0 IFABRM CN(C[C@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257278078 568701398 /nfs/dbraw/zinc/70/13/98/568701398.db2.gz OARNMRDTAQFIAT-XMMPIXPASA-N -1 0 440.544 2.845 40 0 IFABRM Cc1nc2cc([C@H]3CCCN3C(=O)c3cccnc3)[n-]n2c(=O)c1CCC(=O)N1CCCC1 ZINC000257294909 568708975 /nfs/dbraw/zinc/70/89/75/568708975.db2.gz QWFKBZQWGWGUDU-HXUWFJFHSA-N -1 0 448.527 2.671 40 0 IFABRM CN(CC1(O)CCN(c2ccnc3cccnc32)CC1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257299867 568711192 /nfs/dbraw/zinc/71/11/92/568711192.db2.gz RRZPRXDEPPSFAT-UHFFFAOYSA-N -1 0 440.544 2.845 40 0 IFABRM Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)[C@H]3CCOC3)[nH]c(=O)c2C1 ZINC000253599146 569209013 /nfs/dbraw/zinc/20/90/13/569209013.db2.gz LLHPURFMCDPYMB-YJBOKZPZSA-N -1 0 428.558 2.810 40 0 IFABRM Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)[C@H]3CCOC3)[nH]c(=O)c2C1 ZINC000253599143 569209111 /nfs/dbraw/zinc/20/91/11/569209111.db2.gz LLHPURFMCDPYMB-MAUKXSAKSA-N -1 0 428.558 2.810 40 0 IFABRM CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000108933032 569253145 /nfs/dbraw/zinc/25/31/45/569253145.db2.gz VGVAXRTZGLQWKJ-UHFFFAOYSA-N -1 0 439.497 2.657 40 0 IFABRM CC(=O)N1N=C(c2ccc(N(C)C)cc2)C[C@@H]1N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000008863621 569291562 /nfs/dbraw/zinc/29/15/62/569291562.db2.gz NDVWHSOKUWWYHL-XZOQPEGZSA-N -1 0 433.512 2.802 40 0 IFABRM Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(CO)C(=O)[O-])cc1 ZINC000242687792 569462117 /nfs/dbraw/zinc/46/21/17/569462117.db2.gz UVYHYDKSNCCIEB-JZXOWHBKSA-N -1 0 425.300 2.761 40 0 IFABRM CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1cn(C)nc1C(=O)NCc1ccco1 ZINC000035880508 519393624 /nfs/dbraw/zinc/39/36/24/519393624.db2.gz MGSFTDAWOKSRAH-JFTQMJAMSA-N -1 0 426.473 2.575 40 0 IFABRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)Cc1ccc(Cl)cc1 ZINC000022517670 525054232 /nfs/dbraw/zinc/05/42/32/525054232.db2.gz MYSZLVUZLVLVEY-UHFFFAOYSA-N -1 0 432.951 2.977 40 0 IFABRM Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)[N-]c1ccccc1C(N)=O ZINC000020893796 525786659 /nfs/dbraw/zinc/78/66/59/525786659.db2.gz MMPXSQHBSCSPFZ-UHFFFAOYSA-N -1 0 438.509 2.524 40 0 IFABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2Cl)cc1 ZINC000408547654 555802449 /nfs/dbraw/zinc/80/24/49/555802449.db2.gz KSAPVJWPYFMLPG-UHFFFAOYSA-N -1 0 435.933 2.787 40 0 IFABRM COCCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(OC)c(Cl)cc2OC)ccc1C ZINC000408618922 555982423 /nfs/dbraw/zinc/98/24/23/555982423.db2.gz GPYBDJCAKVECQM-UHFFFAOYSA-N -1 0 442.921 2.843 40 0 IFABRM O=C([O-])CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccco1 ZINC000004354055 555989338 /nfs/dbraw/zinc/98/93/38/555989338.db2.gz KNLCKYHGXYWDEI-UHFFFAOYSA-N -1 0 448.526 2.548 40 0 IFABRM COC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000035213136 556007302 /nfs/dbraw/zinc/00/73/02/556007302.db2.gz QCKLIUFGBFFOOQ-AWNIVKPZSA-N -1 0 448.815 2.996 40 0 IFABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O ZINC000015244219 556513574 /nfs/dbraw/zinc/51/35/74/556513574.db2.gz IRGZEYULDDZVRI-UHFFFAOYSA-N -1 0 448.497 2.590 40 0 IFABRM COC(=O)c1[nH]c2cc(OC)ccc2c1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2C ZINC000015321512 556520791 /nfs/dbraw/zinc/52/07/91/556520791.db2.gz BBHYSJHXTVTVKO-UHFFFAOYSA-N -1 0 447.494 2.677 40 0 IFABRM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)ccc1OC ZINC000013677611 556555151 /nfs/dbraw/zinc/55/51/51/556555151.db2.gz DDBRGLWVRRZPCY-UHFFFAOYSA-N -1 0 445.541 2.918 40 0 IFABRM Cc1cc(F)ccc1S(=O)(=O)[N-]c1cc(-c2ccco2)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000011795960 556657094 /nfs/dbraw/zinc/65/70/94/556657094.db2.gz MDWYXDZZTQQPTH-CQSZACIVSA-N -1 0 439.490 2.751 40 0 IFABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(N3CCOCC3)c3nonc31)[C@@H]2C(=O)[O-] ZINC000017094835 556657866 /nfs/dbraw/zinc/65/78/66/556657866.db2.gz AQSHUXMEBUYNTN-JGTCGTHISA-N -1 0 426.473 2.691 40 0 IFABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017094902 556658056 /nfs/dbraw/zinc/65/80/56/556658056.db2.gz YWBPPUGIRVBOCM-LFWOZUSOSA-N -1 0 426.513 2.753 40 0 IFABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000044841662 556668671 /nfs/dbraw/zinc/66/86/71/556668671.db2.gz YJONZONZGYSHDS-UHFFFAOYSA-N -1 0 438.509 2.971 40 0 IFABRM CCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 ZINC000044963407 556684589 /nfs/dbraw/zinc/68/45/89/556684589.db2.gz QARPWNSGRMMWII-SJINMKGWSA-N -1 0 438.561 2.831 40 0 in-vitro IFABRM COc1ccccc1C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(C)=O)CC3 ZINC000019017967 556692764 /nfs/dbraw/zinc/69/27/64/556692764.db2.gz VYQSANZSJIOGPL-FQEVSTJZSA-N -1 0 449.511 2.716 40 0 IFABRM COc1ccc(C(=O)N2CCCC[C@@H]2c2cc3nc4c(c(=O)n3[n-]2)CN(C(C)=O)CC4)cc1 ZINC000019017949 556692827 /nfs/dbraw/zinc/69/28/27/556692827.db2.gz GRMJWFNYCKLSPI-OAQYLSRUSA-N -1 0 449.511 2.716 40 0 IFABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)c4cccc(F)c4)[n-]n3c(=O)c2C1 ZINC000019017955 556692831 /nfs/dbraw/zinc/69/28/31/556692831.db2.gz CPAIDLWGOAGYJC-HXUWFJFHSA-N -1 0 437.475 2.846 40 0 IFABRM COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC(=O)[O-] ZINC000408987282 556909800 /nfs/dbraw/zinc/90/98/00/556909800.db2.gz VXWOLONSMUBMHJ-IBGZPJMESA-N -1 0 427.482 2.590 40 0 IFABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC(=O)[O-] ZINC000409211605 557006136 /nfs/dbraw/zinc/00/61/36/557006136.db2.gz MBFKEENIDZQMBZ-LZYBPNLTSA-N -1 0 437.470 2.784 40 0 IFABRM Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000208179362 557078665 /nfs/dbraw/zinc/07/86/65/557078665.db2.gz RAXNGZMLLUDZAC-UONOGXRCSA-N -1 0 440.883 2.811 40 0 IFABRM COc1ccc(CCNc2ccc(C(=O)[O-])cc2S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000217499935 557170313 /nfs/dbraw/zinc/17/03/13/557170313.db2.gz PQBGPOVYDAHOFD-GOSISDBHSA-N -1 0 434.514 2.505 40 0 IFABRM COc1ccc(CCNc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2C(=O)[O-])cc1 ZINC000217633189 557172649 /nfs/dbraw/zinc/17/26/49/557172649.db2.gz NFMVDVWCGAQBHG-QGZVFWFLSA-N -1 0 434.514 2.505 40 0 IFABRM CC[C@@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)Cc3coc4cc(C)ccc34)cc2NC1=O ZINC000585281499 557220183 /nfs/dbraw/zinc/22/01/83/557220183.db2.gz KJDHGROWSZPOHC-KRWDZBQOSA-N -1 0 428.466 2.898 40 0 IFABRM Cc1[n-]n2c(nc3c(c2=O)CN(C(=O)c2c(C)cc(C)n(C)c2=O)C3)c1-c1ccccc1 ZINC000100215396 557248220 /nfs/dbraw/zinc/24/82/20/557248220.db2.gz AOPQCPKHOGIYLN-UHFFFAOYSA-N -1 0 429.480 2.882 40 0 IFABRM CCCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[n-]n3c(=O)c2C1 ZINC000100234487 557253154 /nfs/dbraw/zinc/25/31/54/557253154.db2.gz SSKLXKHWFOYNEF-HNNXBMFYSA-N -1 0 427.549 2.872 40 0 IFABRM CC[C@H](C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)CN(C(=O)C(C)C)CC4)C1 ZINC000100234520 557253202 /nfs/dbraw/zinc/25/32/02/557253202.db2.gz UHRJJINEMXFVHU-JKSUJKDBSA-N -1 0 427.549 2.728 40 0 IFABRM O=C(c1ccc(F)cc1)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CC1)CC3 ZINC000100234870 557253670 /nfs/dbraw/zinc/25/36/70/557253670.db2.gz OPJQFCBXGAMIGE-HXUWFJFHSA-N -1 0 449.486 2.846 40 0 IFABRM CC[C@H](C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CC1)CC3 ZINC000100234830 557253685 /nfs/dbraw/zinc/25/36/85/557253685.db2.gz UTUBNYYWMCJDDX-LIRRHRJNSA-N -1 0 425.533 2.829 40 0 IFABRM O=C(C1CC1)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)C4CCCC4)[n-]n3c(=O)c2C1 ZINC000100234835 557253693 /nfs/dbraw/zinc/25/36/93/557253693.db2.gz YCKNFTRSIBWLPW-FQEVSTJZSA-N -1 0 437.544 2.973 40 0 IFABRM CCC(=O)N1CCc2c(=O)n3[n-]c([C@@H]4CCCN4C(=O)c4cccc(F)c4)cc3nc2C1 ZINC000100234995 557253988 /nfs/dbraw/zinc/25/39/88/557253988.db2.gz CVGWWZWTLQTPKG-IBGZPJMESA-N -1 0 437.475 2.846 40 0 IFABRM O=C(C1CC1)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CCCC1)CC3 ZINC000100243331 557255612 /nfs/dbraw/zinc/25/56/12/557255612.db2.gz ADABWLQPLOQENR-HXUWFJFHSA-N -1 0 437.544 2.973 40 0 IFABRM CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H]5CC56CCC6)CC4)[n-]n3c(=O)c2C1 ZINC000100729267 557272310 /nfs/dbraw/zinc/27/23/10/557272310.db2.gz LDAGYWPZJUBWGR-QGZVFWFLSA-N -1 0 437.544 2.626 40 0 IFABRM CC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H](C)c5ccccc5)CC4)[n-]n3c(=O)c2C1 ZINC000100729265 557272344 /nfs/dbraw/zinc/27/23/44/557272344.db2.gz DRBMLNWRTWEBHE-MRXNPFEDSA-N -1 0 447.539 2.849 40 0 IFABRM O=C([O-])CN(c1ccc(I)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000113877966 557378066 /nfs/dbraw/zinc/37/80/66/557378066.db2.gz AKVSWGOTGRWOPX-UHFFFAOYSA-N -1 0 435.214 2.710 40 0 IFABRM COc1ccc(OC)c(N(CC(=O)[O-])S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000113893858 557378763 /nfs/dbraw/zinc/37/87/63/557378763.db2.gz ANKWYZPAXJRWEM-UHFFFAOYSA-N -1 0 430.276 2.746 40 0 IFABRM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000222917862 557402310 /nfs/dbraw/zinc/40/23/10/557402310.db2.gz CDMRLBVCLOEMRP-UHFFFAOYSA-N -1 0 446.510 2.995 40 0 IFABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2cc3c(cc2OC)CCCC3)c1 ZINC000223002974 557414380 /nfs/dbraw/zinc/41/43/80/557414380.db2.gz UIRLTZGVXDPJLW-UHFFFAOYSA-N -1 0 433.482 2.948 40 0 IFABRM CCNC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C3(C(=O)OCC)CC3)cc2)c1 ZINC000223017067 557415811 /nfs/dbraw/zinc/41/58/11/557415811.db2.gz KAFHFXIVYHBGGT-UHFFFAOYSA-N -1 0 446.525 2.840 40 0 IFABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 ZINC000026117290 557448538 /nfs/dbraw/zinc/44/85/38/557448538.db2.gz PKQKQNSMLKLCEP-UHFFFAOYSA-N -1 0 436.555 2.999 40 0 IFABRM CCOC(=O)c1sc([N-]S(=O)(=O)c2ccc(OCC)c(NC(C)=O)c2)nc1C ZINC000223262114 557452259 /nfs/dbraw/zinc/45/22/59/557452259.db2.gz OZAFZYIHENGYCZ-UHFFFAOYSA-N -1 0 427.504 2.786 40 0 IFABRM CC(=O)Nc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000223277057 557454961 /nfs/dbraw/zinc/45/49/61/557454961.db2.gz OSJRBPPAPUIDSS-UHFFFAOYSA-N -1 0 431.499 2.858 40 0 IFABRM CCOC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1 ZINC000223956066 557534087 /nfs/dbraw/zinc/53/40/87/557534087.db2.gz ZGKUPGDPLLCIIH-UHFFFAOYSA-N -1 0 432.483 2.768 40 0 IFABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H](C)COc3ccccc3)s2)c1 ZINC000224115675 557563316 /nfs/dbraw/zinc/56/33/16/557563316.db2.gz SICFXMFFXARZFA-AWEZNQCLSA-N -1 0 432.527 2.845 40 0 IFABRM COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(Br)cc2)cc1OC ZINC000224728524 557644555 /nfs/dbraw/zinc/64/45/55/557644555.db2.gz IYRFKOGEHQVBRU-UHFFFAOYSA-N -1 0 430.276 2.746 40 0 IFABRM CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2F)cc1 ZINC000224901382 557664664 /nfs/dbraw/zinc/66/46/64/557664664.db2.gz BCZHMCNGACMKBF-UHFFFAOYSA-N -1 0 445.266 2.827 40 0 IFABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCOc2ccc(Cl)cc2)s1)c1ccccc1 ZINC000225113653 557688747 /nfs/dbraw/zinc/68/87/47/557688747.db2.gz PHPCGSBYLGZOSJ-UHFFFAOYSA-N -1 0 438.918 2.801 40 0 IFABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCOCc2ccccc2)s1 ZINC000225147074 557692421 /nfs/dbraw/zinc/69/24/21/557692421.db2.gz BRCAQRGYLMTGRL-UHFFFAOYSA-N -1 0 432.527 2.594 40 0 IFABRM COCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225709655 557767099 /nfs/dbraw/zinc/76/70/99/557767099.db2.gz MCFRDMLBUZQAEL-UHFFFAOYSA-N -1 0 449.554 2.821 40 0 IFABRM C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)N2CCOCC2)C1 ZINC000225765632 557774588 /nfs/dbraw/zinc/77/45/88/557774588.db2.gz YISSZKJLHMMHPU-KAISUZLGSA-N -1 0 444.553 2.807 40 0 IFABRM CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-] ZINC000003782895 562937762 /nfs/dbraw/zinc/93/77/62/562937762.db2.gz FTYVYAGWBXTWTN-ZVZYQTTQSA-N -1 0 449.573 2.875 40 0 investigational IFABRM CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)COCC(=O)[O-])CC[C@@H]3O[C@H]21 ZINC000257207496 568668475 /nfs/dbraw/zinc/66/84/75/568668475.db2.gz BHZZNHVYPHIRNH-WFNJMBFTSA-N -1 0 433.501 2.652 40 0 IFABRM O=C([N-]S(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(CN2CCOCC2)cc1 ZINC000257245271 568686159 /nfs/dbraw/zinc/68/61/59/568686159.db2.gz IOSXNCZUACVUSM-UHFFFAOYSA-N -1 0 428.432 2.656 40 0 IFABRM Cc1nc2cc([C@@H]3CCCN3C(=O)c3cccnc3)[n-]n2c(=O)c1CCC(=O)N1CCCC1 ZINC000257294908 568708880 /nfs/dbraw/zinc/70/88/80/568708880.db2.gz QWFKBZQWGWGUDU-FQEVSTJZSA-N -1 0 448.527 2.671 40 0 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