smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)cc(OC)c1OC ZINC000020634866 195191488 /nfs/dbraw/zinc/19/14/88/195191488.db2.gz KQZOKEKMVWPDAQ-INIZCTEOSA-N 0 2 485.544 4.719 40 0 JJABLN O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O)Nc1cccc(F)c1 ZINC000409232261 195509464 /nfs/dbraw/zinc/50/94/64/195509464.db2.gz NNOGAGQKHWQFRE-MKMNVTDBSA-N 0 2 485.718 4.622 40 0 JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2 ZINC000012416826 520897067 /nfs/dbraw/zinc/89/70/67/520897067.db2.gz NUCQLNBXDZQCDU-IQCGEYIDSA-N 0 2 480.524 4.577 40 0 JJABLN O=C(CSc1nnc(Cc2ccccc2Cl)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1 ZINC000016777180 527085105 /nfs/dbraw/zinc/08/51/05/527085105.db2.gz XQICANQCYUGZJP-UHFFFAOYSA-N 0 2 454.861 4.571 40 0 JJABLN O=S(=O)(Nc1nc2ccc(F)cc2s1)c1cc(Br)ccc1Br ZINC000028304726 527257012 /nfs/dbraw/zinc/25/70/12/527257012.db2.gz GHRVULGYHBSQMY-UHFFFAOYSA-N 0 2 466.151 4.761 40 0 JJABLN Cc1ccc([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccc(Br)o2)o1 ZINC000002747327 554324914 /nfs/dbraw/zinc/32/49/14/554324914.db2.gz IOWWEZAOBIQLMD-INIZCTEOSA-N 0 2 495.127 4.618 40 0 JJABLN OC(c1cccs1)=C1[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000008763652 554663900 /nfs/dbraw/zinc/66/39/00/554663900.db2.gz IXWCHYZBZNMLHS-LQWHRVPQSA-N 0 2 478.517 4.809 40 0 JJABLN CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(Cl)c1 ZINC000030863758 556382885 /nfs/dbraw/zinc/38/28/85/556382885.db2.gz OCRHPIOIFGFPDB-UHFFFAOYSA-N 0 2 464.952 4.631 40 0 JJABLN COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000032118877 556425664 /nfs/dbraw/zinc/42/56/64/556425664.db2.gz OCLOFITULHQTNR-GORDUTHDSA-N 0 2 476.179 4.997 40 0 JJABLN CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH+]c2ccccc2n1C ZINC000072320935 560077194 /nfs/dbraw/zinc/07/71/94/560077194.db2.gz DGTUWMQOBVBQIV-ACRUOGEOSA-N 0 2 453.627 4.978 40 0 biogenic,in-vitro JJABLN COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CC(C)(C)CC(=O)[O-])C=C3C)[nH+]c2c1 ZINC000072321018 560077763 /nfs/dbraw/zinc/07/77/63/560077763.db2.gz GDSLVWFHWCQNHR-ZJOUEHCJSA-N 0 2 469.626 4.976 40 0 biogenic,in-vitro JJABLN COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000033397584 569625734 /nfs/dbraw/zinc/62/57/34/569625734.db2.gz COJCZXMQPOOKTQ-JCMHNJIXSA-N 0 2 499.523 4.836 40 0 JJABLN Cc1cc(Br)ccc1N1C(=O)NC(=O)C(=Cc2cn(CC#N)c3ccccc23)C1=O ZINC000033737066 569632875 /nfs/dbraw/zinc/63/28/75/569632875.db2.gz BAZZNRAYMWIYPD-GZTJUZNOSA-N 0 2 463.291 4.743 40 0 JJABLN CCCCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000033770348 569634209 /nfs/dbraw/zinc/63/42/09/569634209.db2.gz UZXGZNLGSXTGPX-AQTBWJFISA-N 0 2 456.882 4.812 40 0 JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(O)cc1 ZINC000100365883 569758051 /nfs/dbraw/zinc/75/80/51/569758051.db2.gz FEDLSHBWLAKPSA-ZEQRLZLVSA-N 0 2 452.514 4.554 40 0 JJABLN COc1ccccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000101699056 569803012 /nfs/dbraw/zinc/80/30/12/569803012.db2.gz BFJPOPCBDWTLNQ-DQEYMECFSA-N 0 2 466.541 4.857 40 0 JJABLN COc1ccccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000101699063 569803068 /nfs/dbraw/zinc/80/30/68/569803068.db2.gz BFJPOPCBDWTLNQ-JWQCQUIFSA-N 0 2 466.541 4.857 40 0 JJABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCCC1 ZINC000223979763 569929286 /nfs/dbraw/zinc/92/92/86/569929286.db2.gz AYBUDRRUDKUMPR-UHFFFAOYSA-N 0 2 495.051 4.617 40 0 JJABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)sc2c1CCC2 ZINC000408630980 569982680 /nfs/dbraw/zinc/98/26/80/569982680.db2.gz YSUTYLXBUBQVBH-UHFFFAOYSA-N 0 2 450.365 4.530 40 0 JJABLN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 ZINC000409096327 570126813 /nfs/dbraw/zinc/12/68/13/570126813.db2.gz JQKWESLFPURZSP-CXUHLZMHSA-N 0 2 467.330 4.773 40 0 JJABLN CCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365091 570168847 /nfs/dbraw/zinc/16/88/47/570168847.db2.gz PZMUKYIHPXIQQS-NRFANRHFSA-O 0 2 451.572 4.870 40 0 JJABLN O=C1N[C@@H](c2ccc(-c3cccc(Cl)c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000016734213 526838685 /nfs/dbraw/zinc/83/86/85/526838685.db2.gz DYFOYFYHPYACAC-GJYPPUQNSA-N 0 2 470.856 4.765 40 0 JJABLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(=O)/C(=C\c4ccccc4)N=C3c3ccccc3)cc21 ZINC000008892913 554781232 /nfs/dbraw/zinc/78/12/32/554781232.db2.gz PMRYLTICMDGOLX-YDZHTSKRSA-N 0 2 496.498 4.516 40 0 JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(O)cc1 ZINC000013404296 555396715 /nfs/dbraw/zinc/39/67/15/555396715.db2.gz FEDLSHBWLAKPSA-DNQXCXABSA-N 0 2 452.514 4.554 40 0 JJABLN Cc1cc(I)ccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013678355 555569400 /nfs/dbraw/zinc/56/94/00/555569400.db2.gz IDSCFHRYHUEMBW-UHFFFAOYSA-N 0 2 498.367 4.714 40 0 JJABLN C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000014397936 555803553 /nfs/dbraw/zinc/80/35/53/555803553.db2.gz FWJROIDEOBPVQQ-HNNXBMFYSA-N 0 2 459.593 4.647 40 0 JJABLN O=C1[C@@H](c2ccccc2)C(O)=C2C(=C(O)c3ccc(Br)cc3)N3N=Cc4ccccc4[C@H]3[C@@H]12 ZINC000071785206 569698205 /nfs/dbraw/zinc/69/82/05/569698205.db2.gz DKCIDPGDSNGZMM-KNOCVWDGSA-N 0 2 499.364 4.573 40 0 JJABLN O=C1C[C@@H](c2ccc(NS(=O)(=O)c3cccs3)cc2)c2cccn2-c2cc3c(cc21)OCCO3 ZINC000225382538 569994156 /nfs/dbraw/zinc/99/41/56/569994156.db2.gz ZBFHEGRSHGSGQQ-SFHVURJKSA-N 0 2 492.578 4.829 40 0 JJABLN O=C1C[C@H](c2ccc(NS(=O)(=O)c3cccs3)cc2)c2cccn2-c2cc3c(cc21)OCCO3 ZINC000225382568 569994170 /nfs/dbraw/zinc/99/41/70/569994170.db2.gz ZBFHEGRSHGSGQQ-GOSISDBHSA-N 0 2 492.578 4.829 40 0 JJABLN O=C(Nc1cc2c(cc1Cl)OCCO2)c1cc(Br)cc(Br)c1O ZINC000001504068 194125993 /nfs/dbraw/zinc/12/59/93/194125993.db2.gz SKWBRCOZMUORNL-UHFFFAOYSA-N 0 2 463.509 4.594 40 0 JJABLN CCOC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)sc2c1CCCC2 ZINC000026114224 556245028 /nfs/dbraw/zinc/24/50/28/556245028.db2.gz AIZYMWKXOMAWFK-UHFFFAOYSA-N 0 2 490.628 4.918 40 0 JJABLN COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)[C@@H]4CCCC[C@@H]4C(=O)[O-])C=C3C)[nH+]c2c1 ZINC000225399157 560043686 /nfs/dbraw/zinc/04/36/86/560043686.db2.gz OWRPIZYLRCIWQX-WIEKXJNISA-N 0 2 481.637 4.976 40 0 biogenic,in-vitro JJABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC ZINC000033655866 569629887 /nfs/dbraw/zinc/62/98/87/569629887.db2.gz MFPBMTGUSPIALQ-PDGQHHTCSA-N 0 2 453.451 4.679 40 0 JJABLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCC(=O)Nc4ccccc4F)c3)C2=O)cc1C ZINC000034854474 569667274 /nfs/dbraw/zinc/66/72/74/569667274.db2.gz HJEPJHVOPHYZJJ-STZFKDTASA-N 0 2 487.487 4.967 40 0 JJABLN O=C(NCCOc1cccc2ccccc21)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000071966832 569699389 /nfs/dbraw/zinc/69/93/89/569699389.db2.gz MLFSVBUXKLMULN-UHFFFAOYSA-N 0 2 452.557 4.511 40 0 JJABLN O=C1N[C@@H](c2ccc(-c3cccc(Cl)c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000035980691 569742409 /nfs/dbraw/zinc/74/24/09/569742409.db2.gz DYFOYFYHPYACAC-BXWFABGCSA-N 0 2 470.856 4.765 40 0 JJABLN COc1cc(O)ccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100989726 569778728 /nfs/dbraw/zinc/77/87/28/569778728.db2.gz YOGQQNBQNDVWOY-IQCGEYIDSA-N 0 2 482.540 4.562 40 0 JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1O ZINC000105518580 569853155 /nfs/dbraw/zinc/85/31/55/569853155.db2.gz GBZGXSKVSWYPQR-DNQXCXABSA-N 0 2 452.514 4.554 40 0 JJABLN CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000216249700 569878015 /nfs/dbraw/zinc/87/80/15/569878015.db2.gz VEAFGFHSPYPIPU-OAQYLSRUSA-N 0 2 467.572 4.893 40 0 JJABLN CC(C)(C)c1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000224238960 569937651 /nfs/dbraw/zinc/93/76/51/569937651.db2.gz MHXOJLYPYIDHFT-UHFFFAOYSA-N 0 2 458.605 4.655 40 0 JJABLN O=S(=O)(Cc1ccc(Br)cc1)Nc1nnc(SCc2ccccc2)s1 ZINC000225842272 570024269 /nfs/dbraw/zinc/02/42/69/570024269.db2.gz YEZZSKJEAGUWSQ-UHFFFAOYSA-N 0 2 456.412 4.535 40 0 JJABLN CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000409034065 570106235 /nfs/dbraw/zinc/10/62/35/570106235.db2.gz NBXHIZWSXISFTH-ZROIWOOFSA-N 0 2 468.170 4.522 40 0 JJABLN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)c(C)c1 ZINC000409183286 570160209 /nfs/dbraw/zinc/16/02/09/570160209.db2.gz REFVDGPVBSYZTL-PXNMLYILSA-N 0 2 451.331 4.991 40 0 JJABLN COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3ccc(Cl)cc3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590416 291545585 /nfs/dbraw/zinc/54/55/85/291545585.db2.gz PBWOBPXSRSZSPX-WMZOPIPTSA-N 0 2 499.995 4.737 40 0 biogenic,in-vitro JJABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccccc1I ZINC000003076113 194224367 /nfs/dbraw/zinc/22/43/67/194224367.db2.gz GJGGKGYLAPNDBE-UHFFFAOYSA-N 0 2 496.924 4.774 40 0 JJABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(CN2CCc3ccccc32)cc1 ZINC000030870031 556384847 /nfs/dbraw/zinc/38/48/47/556384847.db2.gz OKEUAYLTKGUJNO-UHFFFAOYSA-N 0 2 490.610 4.759 40 0 JJABLN O=C(COc1ccc(Br)cc1)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116580 556424316 /nfs/dbraw/zinc/42/43/16/556424316.db2.gz QLAIUYFBPINURS-UHFFFAOYSA-N 0 2 479.950 4.697 40 0 JJABLN O=C([O-])CC/C=C\CC[C@@H]1[C@@H]([NH+]2CCOCC2)C(=O)C[C@@H]1OCc1ccc(-c2ccccc2)cc1 ZINC000033359821 569625137 /nfs/dbraw/zinc/62/51/37/569625137.db2.gz IOFUFYLETVNNRF-OSAZKUMMSA-N 0 2 477.601 4.730 40 0 in-vitro JJABLN COc1ccccc1NC(=O)COc1cccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1 ZINC000033592183 569628447 /nfs/dbraw/zinc/62/84/47/569628447.db2.gz BDTAIKDYEJPJKF-JCMHNJIXSA-N 0 2 499.523 4.836 40 0 JJABLN Cc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)s2)cc1 ZINC000222904719 569893989 /nfs/dbraw/zinc/89/39/89/569893989.db2.gz QDOZNOSXNQNANM-UHFFFAOYSA-N 0 2 456.574 4.628 40 0 JJABLN Nc1c2c(=O)n(-c3ccccc3)c(O)c-2sc2nc(-c3cccs3)cc(C(F)(F)F)c12 ZINC000261526738 570170469 /nfs/dbraw/zinc/17/04/69/570170469.db2.gz IMIKMTCUHQJKCF-KRWDZBQOSA-N 0 2 459.474 4.546 40 0 JJABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C ZINC000001435572 194120249 /nfs/dbraw/zinc/12/02/49/194120249.db2.gz VTJREKIGCLVVFS-UHFFFAOYSA-N 0 2 453.582 4.508 40 0 JJABLN CCCCN(CCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000003001631 194199444 /nfs/dbraw/zinc/19/94/44/194199444.db2.gz CYNABGJOKTZYBA-UHFFFAOYSA-N 0 2 469.611 4.796 40 0 JJABLN COc1ccc([C@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)c(OC)c1 ZINC000020634896 195191817 /nfs/dbraw/zinc/19/18/17/195191817.db2.gz RQYTXOVOAKPODO-MRXNPFEDSA-N 0 2 455.518 4.710 40 0 JJABLN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(Cl)cc2)cc1 ZINC000006142856 525089339 /nfs/dbraw/zinc/08/93/39/525089339.db2.gz XEIAQMKNCQPOOR-UHFFFAOYSA-N 0 2 454.939 4.705 40 0 JJABLN O=C([O-])CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1[NH+]1CCOCC1 ZINC000043898764 527567827 /nfs/dbraw/zinc/56/78/27/527567827.db2.gz IOFUFYLETVNNRF-DVBFFLHXSA-N 0 2 477.601 4.730 40 0 in-vitro JJABLN O=S(=O)(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccn(S(=O)(=O)c2ccccc2)c1 ZINC000013585816 555524220 /nfs/dbraw/zinc/52/42/20/555524220.db2.gz XUGHMUCYJQGIBI-UHFFFAOYSA-N 0 2 488.974 4.972 40 0 JJABLN O=C(NCCSCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013680198 555572608 /nfs/dbraw/zinc/57/26/08/555572608.db2.gz SLHKUOJXLIYQNI-UHFFFAOYSA-N 0 2 467.037 4.866 40 0 JJABLN CCOC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)ccc1Cl ZINC000020042910 555614744 /nfs/dbraw/zinc/61/47/44/555614744.db2.gz RNTOJXYWSCABJG-UHFFFAOYSA-N 0 2 464.952 4.631 40 0 JJABLN CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000252257168 560040769 /nfs/dbraw/zinc/04/07/69/560040769.db2.gz NCALAYAMQHIWMN-PWAGRJGVSA-N 0 2 464.606 4.799 40 0 biogenic,in-vitro JJABLN CCCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000033366813 569625153 /nfs/dbraw/zinc/62/51/53/569625153.db2.gz VGTXLCTXYSZUGI-MHWRWJLKSA-N 0 2 489.322 4.762 40 0 JJABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC ZINC000033719169 569631886 /nfs/dbraw/zinc/63/18/86/569631886.db2.gz NNDWVEUTVMBRRV-AQTBWJFISA-N 0 2 453.451 4.679 40 0 JJABLN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000033779481 569634484 /nfs/dbraw/zinc/63/44/84/569634484.db2.gz KRXVQZJUEQVATF-XMHGGMMESA-N 0 2 486.480 4.738 40 0 JJABLN CCOc1ccc2nc(NS(=O)(=O)c3cc(Br)ccc3OCC)sc2c1 ZINC000072414479 569704096 /nfs/dbraw/zinc/70/40/96/569704096.db2.gz SXPJXRRYWPGDHC-UHFFFAOYSA-N 0 2 457.371 4.657 40 0 JJABLN Oc1c(I)cc(I)cc1-c1nc2ccccc2s1 ZINC000037300762 569783283 /nfs/dbraw/zinc/78/32/83/569783283.db2.gz ZLXNDXBSCOMOGV-UHFFFAOYSA-N 0 2 479.080 4.878 40 0 JJABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)sc2c1CCCC2 ZINC000223079395 569898825 /nfs/dbraw/zinc/89/88/25/569898825.db2.gz OIDVZTYSTDEODN-UHFFFAOYSA-N 0 2 496.676 4.921 40 0 JJABLN COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c(Cl)c1Cl ZINC000224755226 569956146 /nfs/dbraw/zinc/95/61/46/569956146.db2.gz YQDNQAPUONHRQN-UHFFFAOYSA-N 0 2 462.405 4.947 40 0 JJABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)sc2c1CCCC2 ZINC000225708354 570016504 /nfs/dbraw/zinc/01/65/04/570016504.db2.gz LQZYSLLUCWMOPS-UHFFFAOYSA-N 0 2 480.633 4.562 40 0 JJABLN CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)s1 ZINC000225808544 570022879 /nfs/dbraw/zinc/02/28/79/570022879.db2.gz NRFLLUYRAWXYIG-UHFFFAOYSA-N 0 2 499.064 4.529 40 0 JJABLN O=C1N[C@@H](c2cccc(Oc3ccccc3)c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000001464597 194124304 /nfs/dbraw/zinc/12/43/04/194124304.db2.gz DQISCTGGGKDBKN-LVCYWYKZSA-N 0 2 462.449 4.644 40 0 JJABLN COC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)sc2c1CCCC2 ZINC000026114229 556245128 /nfs/dbraw/zinc/24/51/28/556245128.db2.gz VFYKJYDWTMIPCF-UHFFFAOYSA-N 0 2 476.601 4.528 40 0 JJABLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)cc1C ZINC000033500222 569627148 /nfs/dbraw/zinc/62/71/48/569627148.db2.gz VVTPNQICIVKCJH-HMAPJEAMSA-N 0 2 487.487 4.967 40 0 JJABLN CCCCOc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000033601677 569628662 /nfs/dbraw/zinc/62/86/62/569628662.db2.gz ORCSDCAGVSRXHK-ATVHPVEESA-N 0 2 459.296 4.840 40 0 JJABLN CCCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000035213607 569678338 /nfs/dbraw/zinc/67/83/38/569678338.db2.gz QRHKIJWDFYXTMG-GDNBJRDFSA-N 0 2 459.296 4.753 40 0 JJABLN O=C1[C@H](c2ccccc2)C(O)=C2C(=C(O)c3ccc(Br)cc3)N3N=Cc4ccccc4[C@H]3[C@H]12 ZINC000071785208 569698251 /nfs/dbraw/zinc/69/82/51/569698251.db2.gz DKCIDPGDSNGZMM-JTKSJCOOSA-N 0 2 499.364 4.573 40 0 JJABLN CCOC(=O)c1c(NS(=O)(=O)c2cc(Br)c(C)cc2OC)sc2c1CCCC2 ZINC000072414577 569704085 /nfs/dbraw/zinc/70/40/85/569704085.db2.gz NQGKNRKHVHNDOM-UHFFFAOYSA-N 0 2 488.425 4.684 40 0 JJABLN O=C1N[C@@H](c2cccc(Oc3ccccc3)c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000100736609 569768294 /nfs/dbraw/zinc/76/82/94/569768294.db2.gz DQISCTGGGKDBKN-BBTUJRGHSA-N 0 2 462.449 4.644 40 0 JJABLN O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000038753865 569806721 /nfs/dbraw/zinc/80/67/21/569806721.db2.gz FWBMZJZTMRFVEA-UHFFFAOYSA-N 0 2 487.584 4.537 40 0 JJABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1NC(=O)C(C)C ZINC000223071558 569898527 /nfs/dbraw/zinc/89/85/27/569898527.db2.gz BOTRZUFMBMFARB-UHFFFAOYSA-N 0 2 462.622 4.631 40 0 JJABLN O=C([O-])c1ccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccc(Cl)cc4)n[n+]32)cc1 ZINC000261365961 570169376 /nfs/dbraw/zinc/16/93/76/570169376.db2.gz WNSTZQPURSPXBP-OAQYLSRUSA-O 0 2 477.953 4.753 40 0 JJABLN C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(F)c(Cl)c4)nc3[C@@H](C)[C@H]21 ZINC000003839994 194362692 /nfs/dbraw/zinc/36/26/92/194362692.db2.gz LPJMARVZTIZWJG-AKEZFOIYSA-N 0 2 499.029 4.990 40 0 biogenic,in-vitro JJABLN COc1ccc([C@@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)c(OC)c1 ZINC000020634893 195191575 /nfs/dbraw/zinc/19/15/75/195191575.db2.gz RQYTXOVOAKPODO-INIZCTEOSA-N 0 2 455.518 4.710 40 0 JJABLN O=C([O-])CC/C=C\CC[C@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1[NH+]1CCOCC1 ZINC000043898760 527567438 /nfs/dbraw/zinc/56/74/38/527567438.db2.gz IOFUFYLETVNNRF-PGQDDCLNSA-N 0 2 477.601 4.730 40 0 in-vitro JJABLN O=C1N[C@@H](c2cccc(Oc3ccccc3)c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000008915506 554809398 /nfs/dbraw/zinc/80/93/98/554809398.db2.gz DQISCTGGGKDBKN-LQWHRVPQSA-N 0 2 462.449 4.644 40 0 JJABLN O=C1N[C@@H](c2cccc(Oc3ccccc3)c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000008915508 554809418 /nfs/dbraw/zinc/80/94/18/554809418.db2.gz DQISCTGGGKDBKN-WFXMLNOXSA-N 0 2 462.449 4.644 40 0 JJABLN CC1(C)Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)ccc2O1 ZINC000010298775 555676363 /nfs/dbraw/zinc/67/63/63/555676363.db2.gz LAIWZIUCOGRRAY-HAHDFKILSA-N 0 2 468.509 4.646 40 0 JJABLN COc1ccc(Br)cc1C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116805 556425506 /nfs/dbraw/zinc/42/55/06/556425506.db2.gz LXEUBIKLRJRQOR-UHFFFAOYSA-N 0 2 479.950 4.941 40 0 JJABLN CCOC(=O)c1c(NS(=O)(=O)c2cc(Cl)c(OC)cc2Cl)sc2c1CCCC2 ZINC000072414583 569704033 /nfs/dbraw/zinc/70/40/33/569704033.db2.gz UQHQJEXVTRQYLM-UHFFFAOYSA-N 0 2 464.392 4.920 40 0 JJABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCCC1 ZINC000223682837 569919843 /nfs/dbraw/zinc/91/98/43/569919843.db2.gz CWMYSZWDGFYFLI-UHFFFAOYSA-N 0 2 488.660 4.662 40 0 JJABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCC(C)CC1 ZINC000224093731 569933073 /nfs/dbraw/zinc/93/30/73/569933073.db2.gz FWPQCVBLFNKTHK-UHFFFAOYSA-N 0 2 488.660 4.600 40 0 JJABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1)CCCC2 ZINC000224142032 569934292 /nfs/dbraw/zinc/93/42/92/569934292.db2.gz JOJNKUVTBYNETQ-UHFFFAOYSA-N 0 2 482.649 4.531 40 0 JJABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)OCC)c1-c1ccccc1 ZINC000409109304 570131503 /nfs/dbraw/zinc/13/15/03/570131503.db2.gz BIQRXCNKVCKPNJ-UHFFFAOYSA-N 0 2 473.572 4.878 40 0 JJABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C(=O)Nc2ccc(C)c(C)c2)c1C ZINC000409122337 570136373 /nfs/dbraw/zinc/13/63/73/570136373.db2.gz YAICAXXNYTWLLJ-UHFFFAOYSA-N 0 2 472.588 4.903 40 0 JJABLN Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409173241 570155686 /nfs/dbraw/zinc/15/56/86/570155686.db2.gz OCJWSYIUBGXPBH-NVNXTCNLSA-N 0 2 451.331 4.991 40 0 JJABLN Cc1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c(C)n1S(=O)(=O)c1ccccc1 ZINC000013586030 555524313 /nfs/dbraw/zinc/52/43/13/555524313.db2.gz GEEGZMULWPRLIU-UHFFFAOYSA-N 0 2 482.583 4.935 40 0 JJABLN CCCCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000013676903 555567786 /nfs/dbraw/zinc/56/77/86/555567786.db2.gz OHJKXAZEVCTYFM-UHFFFAOYSA-N 0 2 458.561 4.758 40 0 JJABLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C2=O)cc1 ZINC000015225901 555886939 /nfs/dbraw/zinc/88/69/39/555886939.db2.gz YVSGDHSMLQIYOF-MTJSOVHGSA-N 0 2 472.570 4.873 40 0 JJABLN COc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1Br ZINC000032116752 556425044 /nfs/dbraw/zinc/42/50/44/556425044.db2.gz MXCNIWUMLQPEPJ-UHFFFAOYSA-N 0 2 479.950 4.941 40 0 JJABLN COCOc1cc(-c2oc3cc(OC)cc(=O)c-3c(O)c2OC)ccc1OCc1ccccc1 ZINC000038205978 560086353 /nfs/dbraw/zinc/08/63/53/560086353.db2.gz YZSWZHSOTIVCJY-UHFFFAOYSA-N 0 2 464.470 4.745 40 0 biogenic,in-vitro JJABLN COc1ccc(C(=O)Oc2ccc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000033659209 569630021 /nfs/dbraw/zinc/63/00/21/569630021.db2.gz CFTMKMIWGBINQT-KGENOOAVSA-N 0 2 486.480 4.738 40 0 JJABLN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(=O)c4cccc(C)c4)c(OC)c3)C2=O)c1 ZINC000035376193 569684928 /nfs/dbraw/zinc/68/49/28/569684928.db2.gz RKWJIFVWOUMASD-FYJGNVAPSA-N 0 2 486.480 4.738 40 0 JJABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2OC)sc2c1CCCC2 ZINC000072414582 569704022 /nfs/dbraw/zinc/70/40/22/569704022.db2.gz TWSCVFINSUGASX-UHFFFAOYSA-N 0 2 464.392 4.920 40 0 JJABLN CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCCCCC1 ZINC000223121494 569900098 /nfs/dbraw/zinc/90/00/98/569900098.db2.gz OAIJUXFGPOYKIG-UHFFFAOYSA-N 0 2 486.710 4.578 40 0 JJABLN CCN(C(=O)c1cccc(Cn2cc[nH+]c2)c1)[C@@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257318277 570143953 /nfs/dbraw/zinc/14/39/53/570143953.db2.gz VNFIQBWCWFPVLP-HHHXNRCGSA-N 0 2 472.633 4.607 40 0 JJABLN CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 ZINC000409180653 570158980 /nfs/dbraw/zinc/15/89/80/570158980.db2.gz YUAWHXQEFOQIND-SXGWCWSVSA-N 0 2 451.331 4.936 40 0 JJABLN COc1ccc([C@@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)cc1OC ZINC000020634860 195191581 /nfs/dbraw/zinc/19/15/81/195191581.db2.gz PIESGARQORNBOQ-KRWDZBQOSA-N 0 2 455.518 4.710 40 0 JJABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccncc2)nc2ccccc21 ZINC000006141509 527258220 /nfs/dbraw/zinc/25/82/20/527258220.db2.gz VBLSKDCBYBLTKM-UHFFFAOYSA-N 0 2 487.566 4.806 40 0 JJABLN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000014397934 555803608 /nfs/dbraw/zinc/80/36/08/555803608.db2.gz FWJROIDEOBPVQQ-OAHLLOKOSA-N 0 2 459.593 4.647 40 0 JJABLN CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000252257169 560040742 /nfs/dbraw/zinc/04/07/42/560040742.db2.gz NCALAYAMQHIWMN-VWQFJMCTSA-N 0 2 464.606 4.799 40 0 biogenic,in-vitro JJABLN CCCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC ZINC000033473470 569626819 /nfs/dbraw/zinc/62/68/19/569626819.db2.gz NOTGEWLDZZBLCO-YBEGLDIGSA-N 0 2 489.322 4.849 40 0 JJABLN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)ccc1OC(=O)c1ccccc1 ZINC000033758006 569633850 /nfs/dbraw/zinc/63/38/50/569633850.db2.gz VLGDQPXORKFVHD-XDJHFCHBSA-N 0 2 486.480 4.820 40 0 JJABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC ZINC000033775917 569634311 /nfs/dbraw/zinc/63/43/11/569634311.db2.gz UKRCTQQUIMMYNA-RGEXLXHISA-N 0 2 466.490 4.558 40 0 JJABLN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2OC(=O)c2cccc(C)c2)C1=O ZINC000033795463 569635385 /nfs/dbraw/zinc/63/53/85/569635385.db2.gz CVDUYWNCYZSEGJ-CYVLTUHYSA-N 0 2 456.454 4.730 40 0 JJABLN CCC(=O)Oc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000033872610 569636726 /nfs/dbraw/zinc/63/67/26/569636726.db2.gz QINJAJFJTAZYRR-PTNGSMBKSA-N 0 2 457.280 4.580 40 0 JJABLN O=S(=O)(Cc1cccc(Br)c1)Nc1nnc(SCc2ccccc2)s1 ZINC000222669175 569888094 /nfs/dbraw/zinc/88/80/94/569888094.db2.gz VGSDZRSFXLMIAD-UHFFFAOYSA-N 0 2 456.412 4.535 40 0 JJABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCCCCC1 ZINC000224730571 569955124 /nfs/dbraw/zinc/95/51/24/569955124.db2.gz JKPZCENQSDMBJS-UHFFFAOYSA-N 0 2 488.660 4.744 40 0 JJABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C(=O)OCC)c1-c1ccccc1 ZINC000409117078 570134520 /nfs/dbraw/zinc/13/45/20/570134520.db2.gz QCGHRQOULPNJMS-UHFFFAOYSA-N 0 2 459.545 4.569 40 0 JJABLN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1C ZINC000409150805 570149027 /nfs/dbraw/zinc/14/90/27/570149027.db2.gz FALIIHHRUGIMQY-PXNMLYILSA-N 0 2 451.331 4.991 40 0 JJABLN Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)ccc1Br ZINC000328982162 570180549 /nfs/dbraw/zinc/18/05/49/570180549.db2.gz GYFPYNUSOAFCOH-UHFFFAOYSA-N 0 2 497.271 5.353 40 0 JJABLN O=C([O-])c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015675648 291550782 /nfs/dbraw/zinc/55/07/82/291550782.db2.gz HUWNSNRYCCIPLB-QHCPKHFHSA-N 0 2 451.486 4.611 40 0 biogenic,in-vitro JJABLN Cc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000003114895 194227582 /nfs/dbraw/zinc/22/75/82/194227582.db2.gz SLWPSWSOIWWVSF-UHFFFAOYSA-N 0 2 471.387 4.639 40 0 JJABLN CCOP(=O)(NC(=S)Nc1ccccc1NC(=S)NP(=O)(OCC)OCC)OCC ZINC000004773697 520242468 /nfs/dbraw/zinc/24/24/68/520242468.db2.gz HSKXZZHDZZJKBY-UHFFFAOYSA-N 0 2 498.504 4.622 40 0 JJABLN OC(c1cccs1)=C1[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000008763649 526838557 /nfs/dbraw/zinc/83/85/57/526838557.db2.gz IXWCHYZBZNMLHS-OPYAIIAOSA-N 0 2 478.517 4.809 40 0 JJABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1Cc1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000016249413 527571300 /nfs/dbraw/zinc/57/13/00/527571300.db2.gz UQOXLSFNPZHUEO-UHFFFAOYSA-N 0 2 474.571 4.896 40 0 JJABLN O=C(C[C@H]1SC(=O)NC1=O)Oc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000009636765 555344325 /nfs/dbraw/zinc/34/43/25/555344325.db2.gz SDOVZPGNGSHGKS-WHSBFGAESA-N 0 2 499.548 4.576 40 0 JJABLN O=c1c2c(O)cc(COc3ccc(Cl)cc3Cl)[nH]c-2nn1-c1nc2ccccc2s1 ZINC000010152701 555637371 /nfs/dbraw/zinc/63/73/71/555637371.db2.gz KUPYFPWPWSZTLZ-UHFFFAOYSA-N 0 2 459.314 4.503 40 0 JJABLN CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000020106600 555640270 /nfs/dbraw/zinc/64/02/70/555640270.db2.gz WCWTUOMJTKNSPF-HXUWFJFHSA-N 0 2 467.572 4.893 40 0 JJABLN O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000026114271 556245062 /nfs/dbraw/zinc/24/50/62/556245062.db2.gz VCYIUVZUGUAYNE-UHFFFAOYSA-N 0 2 483.615 4.817 40 0 JJABLN O=C([O-])[C@@H](Cc1c[nH+]cn1COCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000028631262 556338254 /nfs/dbraw/zinc/33/82/54/556338254.db2.gz CJBFCDKGOPEUOF-HHHXNRCGSA-N 0 2 497.551 4.592 40 0 JJABLN COc1cc(C)c(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC ZINC000033422720 569626079 /nfs/dbraw/zinc/62/60/79/569626079.db2.gz GHRTXBIPPDBACV-OQLLNIDSSA-N 0 2 459.296 4.590 40 0 JJABLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCC(=O)Nc4ccc(F)cc4)c3)C2=O)cc1C ZINC000034689742 569645729 /nfs/dbraw/zinc/64/57/29/569645729.db2.gz WBICPFPIEBSCAE-UCQKPKSFSA-N 0 2 487.487 4.967 40 0 JJABLN Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=O)N(c4ccccc4F)C3=O)c2)cc1C ZINC000034828907 569663019 /nfs/dbraw/zinc/66/30/19/569663019.db2.gz GHCIFRMMDGSPJH-KGENOOAVSA-N 0 2 487.487 4.967 40 0 JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(O)cc1 ZINC000100365887 569758039 /nfs/dbraw/zinc/75/80/39/569758039.db2.gz FEDLSHBWLAKPSA-XMGLRAKGSA-N 0 2 452.514 4.554 40 0 JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1 ZINC000100950185 569777670 /nfs/dbraw/zinc/77/76/70/569777670.db2.gz GFJGTYUEQMWVCP-UIOOFZCWSA-N 0 2 479.584 4.914 40 0 JJABLN CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000216249745 569878018 /nfs/dbraw/zinc/87/80/18/569878018.db2.gz VEAFGFHSPYPIPU-NRFANRHFSA-N 0 2 467.572 4.893 40 0 JJABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1NC(=O)C(C)C ZINC000222858277 569892890 /nfs/dbraw/zinc/89/28/90/569892890.db2.gz HLXCTZJYWLQGGF-UHFFFAOYSA-N 0 2 483.040 4.976 40 0 JJABLN CC(C)n1c2ccc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)cc2sc1=O ZINC000225720420 570017498 /nfs/dbraw/zinc/01/74/98/570017498.db2.gz HAQBVSVMRYUQHJ-UHFFFAOYSA-N 0 2 478.646 4.589 40 0 JJABLN O=C1NC(Nc2ccccc2F)S/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000408819118 570051379 /nfs/dbraw/zinc/05/13/79/570051379.db2.gz YGRVGUQOXCCMNO-UHFFFAOYSA-N 0 2 473.141 4.819 40 0 JJABLN CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000409083705 570122282 /nfs/dbraw/zinc/12/22/82/570122282.db2.gz WAXUFCCDDQOFGK-ZROIWOOFSA-N 0 2 474.218 4.650 40 0 JJABLN O=C([O-])CN(CCc1ccc(F)cc1)C(=O)CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000257263997 570127643 /nfs/dbraw/zinc/12/76/43/570127643.db2.gz LSKIGXIEGTWEKS-UHFFFAOYSA-N 0 2 451.542 4.769 40 0 JJABLN COc1ccc(CCN(CC(=O)[O-])C(=O)CCn2c3ccccc3[nH+]c2C2CCCCC2)cc1 ZINC000257301887 570139013 /nfs/dbraw/zinc/13/90/13/570139013.db2.gz SAKCACPMAYIBAY-UHFFFAOYSA-N 0 2 463.578 4.639 40 0 JJABLN COc1cc2nc(C3CCC3)n(NC(=O)c3sc4ccccc4c3Cl)c(=O)c2cc1OC ZINC000001365194 194103402 /nfs/dbraw/zinc/10/34/02/194103402.db2.gz ORAYQGBAYKATAS-UHFFFAOYSA-N 0 2 469.950 4.933 40 0 JJABLN O=C(Nc1ccc(Br)cc1F)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013680275 555572538 /nfs/dbraw/zinc/57/25/38/555572538.db2.gz MGRNFILICJNEFI-UHFFFAOYSA-N 0 2 455.330 4.703 40 0 JJABLN CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000020106602 555640294 /nfs/dbraw/zinc/64/02/94/555640294.db2.gz WCWTUOMJTKNSPF-FQEVSTJZSA-N 0 2 467.572 4.893 40 0 JJABLN O=C(C[C@H]1SC(=O)NC1=O)Oc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000011859320 555838606 /nfs/dbraw/zinc/83/86/06/555838606.db2.gz SDOVZPGNGSHGKS-SYVJQLTCSA-N 0 2 499.548 4.576 40 0 JJABLN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026114306 556245152 /nfs/dbraw/zinc/24/51/52/556245152.db2.gz CNXJHDVLQAVBTB-UHFFFAOYSA-N 0 2 495.548 4.530 40 0 JJABLN CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)s1 ZINC000225795413 570022062 /nfs/dbraw/zinc/02/20/62/570022062.db2.gz CPTNTIMOBMIUPB-UHFFFAOYSA-N 0 2 499.064 4.529 40 0 JJABLN COc1cc(O)ccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000247912221 570071237 /nfs/dbraw/zinc/07/12/37/570071237.db2.gz YOGQQNBQNDVWOY-GPOLMCQNSA-N 0 2 482.540 4.562 40 0 JJABLN COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000409075349 570119807 /nfs/dbraw/zinc/11/98/07/570119807.db2.gz YZSUSNZZVCFBBQ-NVNXTCNLSA-N 0 2 471.749 4.500 40 0 JJABLN CCN(C(=O)c1cccc(Cn2cc[nH+]c2)c1)[C@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257318278 570143987 /nfs/dbraw/zinc/14/39/87/570143987.db2.gz VNFIQBWCWFPVLP-MHZLTWQESA-N 0 2 472.633 4.607 40 0 JJABLN O=C([O-])c1ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccc(Cl)cc4)n[n+]32)cc1 ZINC000261365960 570169370 /nfs/dbraw/zinc/16/93/70/570169370.db2.gz WNSTZQPURSPXBP-NRFANRHFSA-O 0 2 477.953 4.753 40 0 JJABLN Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)ccc1Cl ZINC000328987652 570180669 /nfs/dbraw/zinc/18/06/69/570180669.db2.gz ICSHTIYUMTVNBO-UHFFFAOYSA-N 0 2 452.820 5.244 40 0 JJABLN O=c1[nH]c(-c2cc(Br)c(O)c(Br)c2O)nc2sc3c(c21)CCCC3 ZINC000409257291 570187024 /nfs/dbraw/zinc/18/70/24/570187024.db2.gz RYKFSUGBYFVMMQ-UHFFFAOYSA-N 0 2 472.158 4.879 40 0 JJABLN COC(=O)c1ccc(Nc2nc3cc(OC)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016227803 522136976 /nfs/dbraw/zinc/13/69/76/522136976.db2.gz CLRZGIYMVYNLCO-UHFFFAOYSA-N 0 2 498.948 4.623 40 0 JJABLN COc1cc(O)ccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000016607731 522784496 /nfs/dbraw/zinc/78/44/96/522784496.db2.gz YOGQQNBQNDVWOY-DQEYMECFSA-N 0 2 482.540 4.562 40 0 JJABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)nc(C)n1 ZINC000016283514 525287152 /nfs/dbraw/zinc/28/71/52/525287152.db2.gz RSDNFFXHGLGDRX-UHFFFAOYSA-N 0 2 466.350 4.845 40 0 JJABLN Cc1ccc([C@@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccc(Br)o2)o1 ZINC000002747328 554324980 /nfs/dbraw/zinc/32/49/80/554324980.db2.gz IOWWEZAOBIQLMD-MRXNPFEDSA-N 0 2 495.127 4.618 40 0 JJABLN CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1Br ZINC000032118715 556425617 /nfs/dbraw/zinc/42/56/17/556425617.db2.gz RQEWRYYCYIDPTC-UHFFFAOYSA-N 0 2 464.168 4.987 40 0 JJABLN O=C(CCSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000054363731 569590331 /nfs/dbraw/zinc/59/03/31/569590331.db2.gz NGQBMORTGQSTSS-UHFFFAOYSA-N 0 2 476.630 4.675 40 0 JJABLN COc1ccccc1NC(=O)COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000033794612 569635293 /nfs/dbraw/zinc/63/52/93/569635293.db2.gz PDRBNHIFHKZKCL-QNGOZBTKSA-N 0 2 499.523 4.836 40 0 JJABLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccccc1I ZINC000035045572 569674022 /nfs/dbraw/zinc/67/40/22/569674022.db2.gz FGCGRVUOQIDZMM-UKTHLTGXSA-N 0 2 497.086 4.560 40 0 JJABLN CCOC(=O)c1c(NS(=O)(=O)c2cc(C)c(C)cc2Br)sc2c1CCCC2 ZINC000072414573 569704123 /nfs/dbraw/zinc/70/41/23/569704123.db2.gz PTCDQYNQUYUGHF-UHFFFAOYSA-N 0 2 472.426 4.984 40 0 JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1 ZINC000100950187 569777760 /nfs/dbraw/zinc/77/77/60/569777760.db2.gz GFJGTYUEQMWVCP-ZVBBVAIHSA-N 0 2 479.584 4.914 40 0 JJABLN O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223182673 569902454 /nfs/dbraw/zinc/90/24/54/569902454.db2.gz JDGPZWYAHAYWTG-UHFFFAOYSA-N 0 2 476.992 4.973 40 0 JJABLN CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)ccc21 ZINC000225156237 569978809 /nfs/dbraw/zinc/97/88/09/569978809.db2.gz WOVPBVVFNPTTPD-UHFFFAOYSA-N 0 2 473.601 4.759 40 0 JJABLN COc1ccc(C)cc1NC1NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1 ZINC000408808054 570048200 /nfs/dbraw/zinc/04/82/00/570048200.db2.gz DMZIJXHEGNEXBZ-UHFFFAOYSA-N 0 2 499.204 4.997 40 0 JJABLN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Br)c3)C2=O)c1 ZINC000408932047 570080316 /nfs/dbraw/zinc/08/03/16/570080316.db2.gz SLSXMNMQALALMU-NVNXTCNLSA-N 0 2 481.755 4.792 40 0 JJABLN COc1cc(C[N@@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1cc[nH+]c1 ZINC000257268456 570129134 /nfs/dbraw/zinc/12/91/34/570129134.db2.gz MLSVAQLSNUDDLN-MUUNZHRXSA-N 0 2 497.611 4.950 40 0 JJABLN COc1cc(C[N@@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1cc[nH+]c1 ZINC000257268457 570129146 /nfs/dbraw/zinc/12/91/46/570129146.db2.gz MLSVAQLSNUDDLN-NDEPHWFRSA-N 0 2 497.611 4.950 40 0 JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1 ZINC000016607715 520896612 /nfs/dbraw/zinc/89/66/12/520896612.db2.gz GFJGTYUEQMWVCP-CLJLJLNGSA-N 0 2 479.584 4.914 40 0 JJABLN CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1Cl ZINC000020495369 521515453 /nfs/dbraw/zinc/51/54/53/521515453.db2.gz BIVZNQIZMXJDBF-UHFFFAOYSA-N 0 2 464.952 4.631 40 0 JJABLN Oc1ccc(-c2nc(-c3cccn3Cc3ccccc3)nc(-c3ccc(O)cc3O)n2)c(O)c1 ZINC000044563625 526338532 /nfs/dbraw/zinc/33/85/32/526338532.db2.gz HGTSKSHPDKEBSJ-UHFFFAOYSA-N 0 2 452.470 4.545 40 0 JJABLN O=C(CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1 ZINC000016777175 527084659 /nfs/dbraw/zinc/08/46/59/527084659.db2.gz CCYDHXVZEDUPQD-UHFFFAOYSA-N 0 2 454.861 4.571 40 0 JJABLN O=S(=O)(Nc1cccc(NS(=O)(=O)c2ccc3ccccc3c2)n1)c1ccc2ccccc2c1 ZINC000016545880 527254183 /nfs/dbraw/zinc/25/41/83/527254183.db2.gz DVVDCUBNORAWQG-UHFFFAOYSA-N 0 2 489.578 4.990 40 0 JJABLN O=C(C[C@H]1SC(=O)NC1=O)Oc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000009636760 555344422 /nfs/dbraw/zinc/34/44/22/555344422.db2.gz SDOVZPGNGSHGKS-POGFHVCPSA-N 0 2 499.548 4.576 40 0 JJABLN CSc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1NC(=O)C(C)C ZINC000224890800 569962016 /nfs/dbraw/zinc/96/20/16/569962016.db2.gz QWNNKUBEJRBONQ-UHFFFAOYSA-N 0 2 494.689 4.948 40 0 JJABLN CC(C)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)s1 ZINC000225753539 570020228 /nfs/dbraw/zinc/02/02/28/570020228.db2.gz FVTRZEIHVFHJFX-UHFFFAOYSA-N 0 2 492.673 4.512 40 0 JJABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)Nc2ccccc2)c1C ZINC000409054789 570111238 /nfs/dbraw/zinc/11/12/38/570111238.db2.gz BPQOBERZNJLHRH-UHFFFAOYSA-N 0 2 458.561 4.595 40 0 JJABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccnc1Nc1cccc(Cl)c1 ZINC000001616105 194129609 /nfs/dbraw/zinc/12/96/09/194129609.db2.gz VTRIFQNGOSSROZ-UHFFFAOYSA-N 0 2 485.978 4.988 40 0 JJABLN COc1cc([C@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)cc(OC)c1OC ZINC000020634868 195191454 /nfs/dbraw/zinc/19/14/54/195191454.db2.gz KQZOKEKMVWPDAQ-MRXNPFEDSA-N 0 2 485.544 4.719 40 0 JJABLN CSc1ccc(C(c2c(O)c3ccccc3[nH]c2=O)c2c(O)c3ccccc3[nH]c2=O)cc1 ZINC000021123077 195279599 /nfs/dbraw/zinc/27/95/99/195279599.db2.gz QRWVQVHXKRXAGS-UHFFFAOYSA-N 0 2 456.523 4.683 40 0 JJABLN COc1cc(O)ccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000016607733 522783836 /nfs/dbraw/zinc/78/38/36/522783836.db2.gz YOGQQNBQNDVWOY-JWQCQUIFSA-N 0 2 482.540 4.562 40 0 JJABLN CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000010130737 555634871 /nfs/dbraw/zinc/63/48/71/555634871.db2.gz PDTMDDYROPCLDL-BFERYNQYSA-N 0 2 456.926 4.809 40 0 JJABLN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1cccs1 ZINC000014224997 555734745 /nfs/dbraw/zinc/73/47/45/555734745.db2.gz VRLYSQJGEAHRHT-UHFFFAOYSA-N 0 2 463.389 4.657 40 0 JJABLN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccccc1F ZINC000015224262 555886059 /nfs/dbraw/zinc/88/60/59/555886059.db2.gz SCMIHPGLWJJGAQ-XDHOZWIPSA-N 0 2 495.850 4.633 40 0 JJABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(I)cc1 ZINC000032116416 556423315 /nfs/dbraw/zinc/42/33/15/556423315.db2.gz NPXDHTFGIQLVCU-UHFFFAOYSA-N 0 2 496.924 4.774 40 0 JJABLN O=C([O-])CC/C=C\CC[C@@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1[NH+]1CCOCC1 ZINC000033989963 569639482 /nfs/dbraw/zinc/63/94/82/569639482.db2.gz IOFUFYLETVNNRF-FKQKSGFWSA-N 0 2 477.601 4.730 40 0 in-vitro JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1O ZINC000105518572 569853098 /nfs/dbraw/zinc/85/30/98/569853098.db2.gz GBZGXSKVSWYPQR-ZEQRLZLVSA-N 0 2 452.514 4.554 40 0 JJABLN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2O)C(=O)N1Cc1ccccc1 ZINC000106680403 569854506 /nfs/dbraw/zinc/85/45/06/569854506.db2.gz JKROUXLNYAYHDR-GHXNOFRVSA-N 0 2 485.153 4.859 40 0 JJABLN CCCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)s1 ZINC000223975528 569929153 /nfs/dbraw/zinc/92/91/53/569929153.db2.gz NGQOONBLSHODSD-UHFFFAOYSA-N 0 2 486.710 4.579 40 0 JJABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1 ZINC000248024039 570072857 /nfs/dbraw/zinc/07/28/57/570072857.db2.gz GFJGTYUEQMWVCP-UQWUFBTJSA-N 0 2 479.584 4.914 40 0 JJABLN O=C([O-])CN(Cc1cccc(F)c1F)C(=O)CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000257285029 570134173 /nfs/dbraw/zinc/13/41/73/570134173.db2.gz PFHVSPYTHPDBHC-UHFFFAOYSA-N 0 2 455.505 4.866 40 0 JJABLN O=C([O-])CN(CCc1ccccc1F)C(=O)CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000257337252 570149557 /nfs/dbraw/zinc/14/95/57/570149557.db2.gz YSAVVBCAFUIYBP-UHFFFAOYSA-N 0 2 451.542 4.769 40 0 JJABLN Oc1c(I)cc(-c2nc3ccccc3s2)cc1I ZINC000409189254 570161307 /nfs/dbraw/zinc/16/13/07/570161307.db2.gz NYIVOTNFJWSAHQ-UHFFFAOYSA-N 0 2 479.080 4.878 40 0 JJABLN CCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365092 570168926 /nfs/dbraw/zinc/16/89/26/570168926.db2.gz PZMUKYIHPXIQQS-OAQYLSRUSA-O 0 2 451.572 4.870 40 0 JJABLN O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329067585 570183668 /nfs/dbraw/zinc/18/36/68/570183668.db2.gz YIVXYPUZTCSVFT-UHFFFAOYSA-N 0 2 472.345 5.301 40 0 JJABLN O=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000002634441 194162876 /nfs/dbraw/zinc/16/28/76/194162876.db2.gz NALLIQHEIUUBPK-UHFFFAOYSA-N 0 2 450.951 4.647 40 0 JJABLN COc1ccc([C@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)cc1OC ZINC000020634863 195191569 /nfs/dbraw/zinc/19/15/69/195191569.db2.gz PIESGARQORNBOQ-QGZVFWFLSA-N 0 2 455.518 4.710 40 0 JJABLN O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000058824281 195380474 /nfs/dbraw/zinc/38/04/74/195380474.db2.gz SVAKBXBSSFGRCE-UHFFFAOYSA-N 0 2 498.449 4.578 40 0 JJABLN O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2cc3ccccc3o2)C1 ZINC000020503637 527449692 /nfs/dbraw/zinc/44/96/92/527449692.db2.gz ULVXLZRKUGACBZ-WIOPSUGQSA-N 0 2 495.623 4.713 40 0 biogenic,in-vitro JJABLN CCOc1ccc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)c(OCC)c1 ZINC000000923025 553857034 /nfs/dbraw/zinc/85/70/34/553857034.db2.gz NLJUEQDWVLUVRU-UHFFFAOYSA-N 0 2 452.580 4.765 40 0 JJABLN Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000000944187 553878432 /nfs/dbraw/zinc/87/84/32/553878432.db2.gz HVSYHZBXFCACRU-UHFFFAOYSA-N 0 2 497.964 4.763 40 0 JJABLN COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000013598025 555529783 /nfs/dbraw/zinc/52/97/83/555529783.db2.gz CITQZOIPEFZMOC-IQCGEYIDSA-N 0 2 466.541 4.857 40 0 JJABLN CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000010130739 555635218 /nfs/dbraw/zinc/63/52/18/555635218.db2.gz PDTMDDYROPCLDL-ZNBBLSJYSA-N 0 2 456.926 4.809 40 0 JJABLN O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000021955383 555857485 /nfs/dbraw/zinc/85/74/85/555857485.db2.gz MJJUGATYUCUIBO-UHFFFAOYSA-N 0 2 488.641 4.945 40 0 JJABLN C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@H]21 ZINC000015708942 555953788 /nfs/dbraw/zinc/95/37/88/555953788.db2.gz IOWMXJLRQUIRMR-CXWDKBBJSA-N 0 2 481.039 4.851 40 0 biogenic,in-vitro JJABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(I)c1 ZINC000032116797 556425469 /nfs/dbraw/zinc/42/54/69/556425469.db2.gz IHMTWHUUGDHEET-UHFFFAOYSA-N 0 2 496.924 4.774 40 0 JJABLN COc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)cc2)cc1 ZINC000033660954 569630089 /nfs/dbraw/zinc/63/00/89/569630089.db2.gz AHAMPMZSTXTJQF-IWIPYMOSSA-N 0 2 499.523 4.836 40 0 JJABLN CC(=O)Oc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000033741992 569633193 /nfs/dbraw/zinc/63/31/93/569633193.db2.gz KKBASBJQVGAVFU-NVNXTCNLSA-N 0 2 497.223 4.900 40 0 JJABLN O=C([O-])CC/C=C\CC[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1[NH+]1CCOCC1 ZINC000033989964 569639437 /nfs/dbraw/zinc/63/94/37/569639437.db2.gz IOFUFYLETVNNRF-ZOYVSZCNSA-N 0 2 477.601 4.730 40 0 in-vitro JJABLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccc(F)cc1F ZINC000034704990 569649440 /nfs/dbraw/zinc/64/94/40/569649440.db2.gz RQIDBJMXPMLCJN-RZNTYIFUSA-N 0 2 459.257 4.652 40 0 JJABLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000035103882 569674936 /nfs/dbraw/zinc/67/49/36/569674936.db2.gz LVOOCHSHFWTHEU-QNGOZBTKSA-N 0 2 456.454 4.730 40 0 JJABLN O=C1NC(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N1c1cccc(Cl)c1 ZINC000409103594 570129344 /nfs/dbraw/zinc/12/93/44/570129344.db2.gz AOACONUYOOBZEA-AWNIVKPZSA-N 0 2 472.520 4.668 40 0 JJABLN O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000408545874 570193119 /nfs/dbraw/zinc/19/31/19/570193119.db2.gz AZVVMSCCRXVCIP-UHFFFAOYSA-N 0 2 471.988 4.608 40 0 JJABLN COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3cccc(Cl)c3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590414 291545624 /nfs/dbraw/zinc/54/56/24/291545624.db2.gz RSAPJZXVEOOQMV-WMZOPIPTSA-N 0 2 499.995 4.737 40 0 biogenic,in-vitro JJABLN CCCCCS(=O)(=O)[N-]C(=O)c1ccc2[nH+]c(C)n(Cc3ccc(Cl)cc3Cl)c2c1 ZINC000003820333 194361901 /nfs/dbraw/zinc/36/19/01/194361901.db2.gz UYGZODVVDUIDDQ-UHFFFAOYSA-N 0 2 468.406 4.950 40 0 investigational JJABLN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016806734 523979881 /nfs/dbraw/zinc/97/98/81/523979881.db2.gz YAFLZUQSSLUYJT-UHFFFAOYSA-N 0 2 468.966 4.747 40 0 JJABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)ccc1Cl ZINC000014906588 527258271 /nfs/dbraw/zinc/25/82/71/527258271.db2.gz KHARBHGENUNXEW-UHFFFAOYSA-N 0 2 472.773 4.612 40 0 JJABLN CC12CC(CC(C)(C)C1)N(C(=O)c1ccccc1NC(=O)CCCN1C(=O)c3ccccc3C1=O)C2 ZINC000000784707 553780753 /nfs/dbraw/zinc/78/07/53/553780753.db2.gz AKVRPVDVKPDMGJ-SONOPUAISA-N 0 2 487.600 4.742 40 0 JJABLN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000014270372 555762542 /nfs/dbraw/zinc/76/25/42/555762542.db2.gz YNRXCTMAWLUNKP-UHFFFAOYSA-N 0 2 464.168 4.905 40 0 JJABLN CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223703607 569920487 /nfs/dbraw/zinc/92/04/87/569920487.db2.gz MESIEZSGKKKXDV-UHFFFAOYSA-N 0 2 458.605 4.655 40 0 JJABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(Cl)c1Cl ZINC000223877215 569925932 /nfs/dbraw/zinc/92/59/32/569925932.db2.gz ZTPMHJJOEVIUCO-UHFFFAOYSA-N 0 2 450.756 4.975 40 0 JJABLN Nc1c2c(=O)n(-c3ccccc3)c(O)c-2sc2nc(-c3cccs3)cc(C(F)(F)F)c12 ZINC000261526739 570170515 /nfs/dbraw/zinc/17/05/15/570170515.db2.gz IMIKMTCUHQJKCF-QGZVFWFLSA-N 0 2 459.474 4.546 40 0 JJABLN Cc1cc(Br)ccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1 ZINC000329023916 570182238 /nfs/dbraw/zinc/18/22/38/570182238.db2.gz OWIBUFZPXRYMMZ-UHFFFAOYSA-N 0 2 497.271 5.353 40 0 JJABLN