smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2 ZINC000012416826 520897054 /nfs/dbraw/zinc/89/70/54/520897054.db2.gz NUCQLNBXDZQCDU-IQCGEYIDSA-N -2 0 480.524 4.577 40 0 JJABRL O=C([O-])c1ccccc1C[C@](O)(c1ccccc1)[C@](O)(Cc1ccccc1C(=O)[O-])c1ccccc1 ZINC000001697968 553983285 /nfs/dbraw/zinc/98/32/85/553983285.db2.gz WQHACWZYXPGUNB-KYJUHHDHSA-N -2 0 482.532 4.644 40 0 JJABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(O)cc1 ZINC000100365883 569758049 /nfs/dbraw/zinc/75/80/49/569758049.db2.gz FEDLSHBWLAKPSA-ZEQRLZLVSA-N -2 0 452.514 4.554 40 0 JJABRL COc1ccccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000101699056 569803010 /nfs/dbraw/zinc/80/30/10/569803010.db2.gz BFJPOPCBDWTLNQ-DQEYMECFSA-N -2 0 466.541 4.857 40 0 JJABRL COc1ccccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000101699063 569803065 /nfs/dbraw/zinc/80/30/65/569803065.db2.gz BFJPOPCBDWTLNQ-JWQCQUIFSA-N -2 0 466.541 4.857 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 ZINC000224183126 569935591 /nfs/dbraw/zinc/93/55/91/569935591.db2.gz OMCROVZNHOGUFH-GOTSBHOMSA-N -2 0 485.521 4.915 40 0 JJABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(O)cc1 ZINC000013404296 555396710 /nfs/dbraw/zinc/39/67/10/555396710.db2.gz FEDLSHBWLAKPSA-DNQXCXABSA-N -2 0 452.514 4.554 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 ZINC000223363734 569908877 /nfs/dbraw/zinc/90/88/77/569908877.db2.gz YBUCSFLOKNEAJJ-FCHUYYIVSA-N -2 0 489.509 4.504 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 ZINC000224183026 569935576 /nfs/dbraw/zinc/93/55/76/569935576.db2.gz OMCROVZNHOGUFH-PKTZIBPZSA-N -2 0 485.521 4.915 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 ZINC000225028178 569970164 /nfs/dbraw/zinc/97/01/64/569970164.db2.gz OGGWSCAKOGBDJX-FCHUYYIVSA-N -2 0 477.542 4.653 40 0 JJABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)cc(Cl)c3[O-])C(=O)[O-])o2)c1 ZINC000408634238 569985017 /nfs/dbraw/zinc/98/50/17/569985017.db2.gz SMVGLJWTCMYLBF-UUASQNMZSA-N -2 0 469.302 4.984 40 0 JJABRL Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2[C@@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)[O-])c2)N3)no1 ZINC000012446715 525290717 /nfs/dbraw/zinc/29/07/17/525290717.db2.gz BSSGAGJUKWPCTG-LIZPQBEBSA-N -2 0 479.558 4.779 40 0 JJABRL O=C([O-])c1cccc(COc2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2Cl)c1 ZINC000034735542 569654024 /nfs/dbraw/zinc/65/40/24/569654024.db2.gz SROMKLVKNTUVMB-VCHYOVAHSA-N -2 0 480.860 4.713 40 0 JJABRL COc1cc(O)ccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100989726 569778726 /nfs/dbraw/zinc/77/87/26/569778726.db2.gz YOGQQNBQNDVWOY-IQCGEYIDSA-N -2 0 482.540 4.562 40 0 JJABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1O ZINC000105518580 569853153 /nfs/dbraw/zinc/85/31/53/569853153.db2.gz GBZGXSKVSWYPQR-DNQXCXABSA-N -2 0 452.514 4.554 40 0 JJABRL C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2(SCC(=O)[O-])SCC(=O)[O-] ZINC000118934596 569864065 /nfs/dbraw/zinc/86/40/65/569864065.db2.gz BPKFRRUYPHJVMX-OVNCRBCESA-N -2 0 454.654 4.642 40 0 JJABRL CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000222983979 569896123 /nfs/dbraw/zinc/89/61/23/569896123.db2.gz VFLTULFFGUWQAX-RTWAWAEBSA-N -2 0 465.531 4.511 40 0 JJABRL CCc1nnc(S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])o1 ZINC000408630854 569982610 /nfs/dbraw/zinc/98/26/10/569982610.db2.gz DFKGYXJPUILUCX-YVLHZVERSA-N -2 0 490.921 4.789 40 0 JJABRL CCn1c(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631160 569982823 /nfs/dbraw/zinc/98/28/23/569982823.db2.gz CKYOFNDXDNLGEY-DYGKOUCMSA-N -2 0 481.965 4.718 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 ZINC000223363746 569908879 /nfs/dbraw/zinc/90/88/79/569908879.db2.gz YBUCSFLOKNEAJJ-VXKWHMMOSA-N -2 0 489.509 4.504 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 ZINC000225028138 569970068 /nfs/dbraw/zinc/97/00/68/569970068.db2.gz OGGWSCAKOGBDJX-YADHBBJMSA-N -2 0 477.542 4.653 40 0 JJABRL CCc1nc(SC(=Cc2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631614 569983060 /nfs/dbraw/zinc/98/30/60/569983060.db2.gz KSYVBELXJOTMLV-YVLHZVERSA-N -2 0 489.937 4.524 40 0 JJABRL O=C([O-])c1ccccc1C[C@@](O)(c1ccccc1)[C@](O)(Cc1ccccc1C(=O)[O-])c1ccccc1 ZINC000001697966 553983202 /nfs/dbraw/zinc/98/32/02/553983202.db2.gz WQHACWZYXPGUNB-RNPORBBMSA-N -2 0 482.532 4.644 40 0 JJABRL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])o4)c(OC)c3)C2=O)cc1 ZINC000034721177 569652357 /nfs/dbraw/zinc/65/23/57/569652357.db2.gz NAQDGHYQSMTZGN-XDHOZWIPSA-N -2 0 490.468 4.635 40 0 JJABRL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000123354990 569864353 /nfs/dbraw/zinc/86/43/53/569864353.db2.gz JVPOBDYNYZIHLF-PMYQQAPLSA-N -2 0 492.653 4.894 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 ZINC000225028218 569970169 /nfs/dbraw/zinc/97/01/69/569970169.db2.gz OGGWSCAKOGBDJX-VXKWHMMOSA-N -2 0 477.542 4.653 40 0 JJABRL COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408635049 569985582 /nfs/dbraw/zinc/98/55/82/569985582.db2.gz YGWOVOZTIKIURK-NDENLUEZSA-N -2 0 493.497 4.665 40 0 JJABRL O=S(=O)([O-])c1cc2cccc(S(=O)(=O)[O-])c2c(N(c2ccccc2)c2ccccc2)c1 ZINC000001669821 194131132 /nfs/dbraw/zinc/13/11/32/194131132.db2.gz LYCOUVKWAVNVDX-UHFFFAOYSA-N -2 0 455.513 4.803 40 0 JJABRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000123354731 569864352 /nfs/dbraw/zinc/86/43/52/569864352.db2.gz JVPOBDYNYZIHLF-XJNFMHQNSA-N -2 0 492.653 4.894 40 0 JJABRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000123355205 569864362 /nfs/dbraw/zinc/86/43/62/569864362.db2.gz JVPOBDYNYZIHLF-GUPBTTHCSA-N -2 0 492.653 4.894 40 0 JJABRL Cc1nnc(S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])o1 ZINC000408633328 569984431 /nfs/dbraw/zinc/98/44/31/569984431.db2.gz XSDBBHJSCXYCPK-MFOYZWKCSA-N -2 0 491.319 4.636 40 0 JJABRL O=S(=O)([O-])c1ccc(OCCCCCCCCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000005618623 527261213 /nfs/dbraw/zinc/26/12/13/527261213.db2.gz DKEYFPUXDZCQIQ-UHFFFAOYSA-N -2 0 486.608 4.759 40 0 JJABRL COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000035169466 569677242 /nfs/dbraw/zinc/67/72/42/569677242.db2.gz QOMUFTDQGZJJMB-YBFXNURJSA-N -2 0 490.468 4.689 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 ZINC000223401481 569909953 /nfs/dbraw/zinc/90/99/53/569909953.db2.gz LFVLBMKWBXGKQK-ZEQRLZLVSA-N -2 0 499.548 4.911 40 0 JJABRL COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)cc(Cl)c3[O-])C(=O)[O-])n[nH]2)c1 ZINC000408634462 569985135 /nfs/dbraw/zinc/98/51/35/569985135.db2.gz UXOZZRZADMVUQH-UUASQNMZSA-N -2 0 468.318 4.719 40 0 JJABRL C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2(SCC(=O)[O-])SCC(=O)[O-] ZINC000004804062 525351474 /nfs/dbraw/zinc/35/14/74/525351474.db2.gz BPKFRRUYPHJVMX-ASOAYHERSA-N -2 0 454.654 4.642 40 0 JJABRL COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408631421 569982931 /nfs/dbraw/zinc/98/29/31/569982931.db2.gz IPIBDUDJTAUIEE-MFOYZWKCSA-N -2 0 476.894 4.535 40 0 JJABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)[O-])o2)c1 ZINC000408634521 569985185 /nfs/dbraw/zinc/98/51/85/569985185.db2.gz VREAFJSTLGTKML-NDENLUEZSA-N -2 0 494.481 4.930 40 0 JJABRL O=C([O-])c1cc(NC(=O)c2cc(S3=Nc4ccccc4O3)c3ccccc3c2[O-])cc(C(=O)[O-])c1 ZINC000016525372 526350368 /nfs/dbraw/zinc/35/03/68/526350368.db2.gz ZOTPFDWRSRPKCU-UHFFFAOYSA-N -3 0 488.477 4.994 40 0 JJABRL Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)C1=O ZINC000033717200 569631741 /nfs/dbraw/zinc/63/17/41/569631741.db2.gz GYGKTKUGFMJQRT-XDHOZWIPSA-N -2 0 469.453 4.796 40 0 JJABRL CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000222984049 569896145 /nfs/dbraw/zinc/89/61/45/569896145.db2.gz VFLTULFFGUWQAX-LEWJYISDSA-N -2 0 465.531 4.511 40 0 JJABRL Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1Cc1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000016249413 527571292 /nfs/dbraw/zinc/57/12/92/527571292.db2.gz UQOXLSFNPZHUEO-UHFFFAOYSA-N -2 0 474.571 4.896 40 0 JJABRL O=C([O-])c1ccccc1C[C@@](O)(c1ccccc1)[C@@](O)(Cc1ccccc1C(=O)[O-])c1ccccc1 ZINC000001697967 553983242 /nfs/dbraw/zinc/98/32/42/553983242.db2.gz WQHACWZYXPGUNB-LOYHVIPDSA-N -2 0 482.532 4.644 40 0 JJABRL COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000033606610 569628688 /nfs/dbraw/zinc/62/86/88/569628688.db2.gz RMDUIHQRSPNHNK-RQZCQDPDSA-N -2 0 496.859 4.726 40 0 JJABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(O)cc1 ZINC000100365887 569758037 /nfs/dbraw/zinc/75/80/37/569758037.db2.gz FEDLSHBWLAKPSA-XMGLRAKGSA-N -2 0 452.514 4.554 40 0 JJABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1 ZINC000100950185 569777667 /nfs/dbraw/zinc/77/76/67/569777667.db2.gz GFJGTYUEQMWVCP-UIOOFZCWSA-N -2 0 479.584 4.914 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 ZINC000224182973 569935575 /nfs/dbraw/zinc/93/55/75/569935575.db2.gz OMCROVZNHOGUFH-DHIUTWEWSA-N -2 0 485.521 4.915 40 0 JJABRL O=C([O-])c1ccc(-c2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(Br)cc2)o1 ZINC000226353603 570037585 /nfs/dbraw/zinc/03/75/85/570037585.db2.gz GSSJQBMCOBIRBJ-UHFFFAOYSA-N -2 0 456.701 4.862 40 0 JJABRL O=S(=O)([N-]c1cccc(F)c1)c1cccc2c1cccc2S(=O)(=O)[N-]c1cccc(F)c1 ZINC000027529489 556290730 /nfs/dbraw/zinc/29/07/30/556290730.db2.gz CGUZCQSXXJAEDP-UHFFFAOYSA-N -2 0 474.510 4.720 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 ZINC000223401381 569909988 /nfs/dbraw/zinc/90/99/88/569909988.db2.gz LFVLBMKWBXGKQK-RPWUZVMVSA-N -2 0 499.548 4.911 40 0 JJABRL COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)[O-])n[nH]2)c1 ZINC000408631898 569983351 /nfs/dbraw/zinc/98/33/51/569983351.db2.gz HAPNICMVBBJLNZ-NDENLUEZSA-N -2 0 493.497 4.665 40 0 JJABRL COc1cc(O)ccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000247912221 570071236 /nfs/dbraw/zinc/07/12/36/570071236.db2.gz YOGQQNBQNDVWOY-GPOLMCQNSA-N -2 0 482.540 4.562 40 0 JJABRL COc1cc(O)ccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000016607731 522784474 /nfs/dbraw/zinc/78/44/74/522784474.db2.gz YOGQQNBQNDVWOY-DQEYMECFSA-N -2 0 482.540 4.562 40 0 JJABRL COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000034869068 569668316 /nfs/dbraw/zinc/66/83/16/569668316.db2.gz WKDUQDNEHYBGLD-WOJGMQOQSA-N -2 0 490.468 4.689 40 0 JJABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1 ZINC000100950187 569777758 /nfs/dbraw/zinc/77/77/58/569777758.db2.gz GFJGTYUEQMWVCP-ZVBBVAIHSA-N -2 0 479.584 4.914 40 0 JJABRL CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000222984109 569896149 /nfs/dbraw/zinc/89/61/49/569896149.db2.gz VFLTULFFGUWQAX-NHCUHLMSSA-N -2 0 465.531 4.511 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 ZINC000223363681 569908863 /nfs/dbraw/zinc/90/88/63/569908863.db2.gz YBUCSFLOKNEAJJ-YADHBBJMSA-N -2 0 489.509 4.504 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 ZINC000223401326 569909974 /nfs/dbraw/zinc/90/99/74/569909974.db2.gz LFVLBMKWBXGKQK-DNQXCXABSA-N -2 0 499.548 4.911 40 0 JJABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)[O-])o2)c1 ZINC000408631815 569983225 /nfs/dbraw/zinc/98/32/25/569983225.db2.gz GOZGQCPMTCTZRR-NDENLUEZSA-N -2 0 494.481 4.930 40 0 JJABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1 ZINC000016607715 520896593 /nfs/dbraw/zinc/89/65/93/520896593.db2.gz GFJGTYUEQMWVCP-CLJLJLNGSA-N -2 0 479.584 4.914 40 0 JJABRL Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2[C@@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)[O-])c2)N3)no1 ZINC000012446713 525286587 /nfs/dbraw/zinc/28/65/87/525286587.db2.gz BSSGAGJUKWPCTG-KKYWAYIRSA-N -2 0 479.558 4.779 40 0 JJABRL [O-]c1cc(O)ccc1-c1nc(-c2cccn2Cc2ccccc2)nc(-c2ccc(O)cc2[O-])n1 ZINC000044563625 526338524 /nfs/dbraw/zinc/33/85/24/526338524.db2.gz HGTSKSHPDKEBSJ-UHFFFAOYSA-N -2 0 452.470 4.545 40 0 JJABRL O=S(=O)([N-]c1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)n1)c1ccc2ccccc2c1 ZINC000016545880 527254178 /nfs/dbraw/zinc/25/41/78/527254178.db2.gz DVVDCUBNORAWQG-UHFFFAOYSA-N -2 0 489.578 4.990 40 0 JJABRL CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000222983921 569896144 /nfs/dbraw/zinc/89/61/44/569896144.db2.gz VFLTULFFGUWQAX-SFTDATJTSA-N -2 0 465.531 4.511 40 0 JJABRL CCn1c(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631161 569982809 /nfs/dbraw/zinc/98/28/09/569982809.db2.gz CKYOFNDXDNLGEY-UIMCMNAESA-N -2 0 481.965 4.718 40 0 JJABRL COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408635119 569985498 /nfs/dbraw/zinc/98/54/98/569985498.db2.gz YZBXORJRVAPWFT-NDENLUEZSA-N -2 0 493.497 4.665 40 0 JJABRL CSc1ccc(C(c2c([O-])c3ccccc3[nH]c2=O)c2c([O-])c3ccccc3[nH]c2=O)cc1 ZINC000021123077 195279595 /nfs/dbraw/zinc/27/95/95/195279595.db2.gz QRWVQVHXKRXAGS-UHFFFAOYSA-N -2 0 456.523 4.683 40 0 JJABRL COc1cc(O)ccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000016607733 522783802 /nfs/dbraw/zinc/78/38/02/522783802.db2.gz YOGQQNBQNDVWOY-JWQCQUIFSA-N -2 0 482.540 4.562 40 0 JJABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1O ZINC000105518572 569853096 /nfs/dbraw/zinc/85/30/96/569853096.db2.gz GBZGXSKVSWYPQR-ZEQRLZLVSA-N -2 0 452.514 4.554 40 0 JJABRL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000123354563 569864382 /nfs/dbraw/zinc/86/43/82/569864382.db2.gz JVPOBDYNYZIHLF-HLXBLIRWSA-N -2 0 492.653 4.894 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 ZINC000223363638 569908883 /nfs/dbraw/zinc/90/88/83/569908883.db2.gz YBUCSFLOKNEAJJ-FGZHOGPDSA-N -2 0 489.509 4.504 40 0 JJABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)[O-])o2)c1 ZINC000408632244 569983570 /nfs/dbraw/zinc/98/35/70/569983570.db2.gz ICUXUOITGPLYOE-NDENLUEZSA-N -2 0 494.481 4.930 40 0 JJABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1 ZINC000248024039 570072856 /nfs/dbraw/zinc/07/28/56/570072856.db2.gz GFJGTYUEQMWVCP-UQWUFBTJSA-N -2 0 479.584 4.914 40 0 JJABRL COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000013598025 555529780 /nfs/dbraw/zinc/52/97/80/555529780.db2.gz CITQZOIPEFZMOC-IQCGEYIDSA-N -2 0 466.541 4.857 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)c1 ZINC000224183081 569935600 /nfs/dbraw/zinc/93/56/00/569935600.db2.gz OMCROVZNHOGUFH-XZOQPEGZSA-N -2 0 485.521 4.915 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 ZINC000225028101 569970142 /nfs/dbraw/zinc/97/01/42/569970142.db2.gz OGGWSCAKOGBDJX-FGZHOGPDSA-N -2 0 477.542 4.653 40 0 JJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccccc3)o2)c1 ZINC000223401428 569909984 /nfs/dbraw/zinc/90/99/84/569909984.db2.gz LFVLBMKWBXGKQK-BJKOFHAPSA-N -2 0 499.548 4.911 40 0 JJABRL O=C([O-])c1ccc(-c2ccc(Br)cc2[N-]S(=O)(=O)c2ccc(Cl)cc2)o1 ZINC000226353638 570037618 /nfs/dbraw/zinc/03/76/18/570037618.db2.gz BVCNOPULUWRQJC-UHFFFAOYSA-N -2 0 456.701 4.862 40 0 JJABRL