smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccccc2)n1 ZINC000001080881 194020496 /nfs/dbraw/zinc/02/04/96/194020496.db2.gz NJHPHHSMRDNFTH-UHFFFAOYSA-N -1 0 467.429 3.467 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)nc(OC)n1 ZINC000001513482 194127076 /nfs/dbraw/zinc/12/70/76/194127076.db2.gz NKKFKEPCBUARBI-UHFFFAOYSA-N -1 0 493.339 3.309 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(S(=O)(=O)NC(C)(C)C)cc3s2)cc1 ZINC000001891207 194152744 /nfs/dbraw/zinc/15/27/44/194152744.db2.gz WHPZWTMTCLGTTR-UHFFFAOYSA-N -1 0 455.583 3.183 50 0 JGAARM COc1cc([C@@H]2[C@@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc(Br)c1O ZINC000002455966 194161283 /nfs/dbraw/zinc/16/12/83/194161283.db2.gz GNWIGQNBLCWGST-DLBZAZTESA-N -1 0 466.284 3.176 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2OC)cc1 ZINC000003087905 194224619 /nfs/dbraw/zinc/22/46/19/194224619.db2.gz WJRSVCLVBUQFEG-UHFFFAOYSA-N -1 0 478.548 3.314 50 0 JGAARM CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1O ZINC000003240975 194248287 /nfs/dbraw/zinc/24/82/87/194248287.db2.gz VWSKPCSBTMNNOX-UHFFFAOYSA-N -1 0 498.557 3.407 50 0 JGAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)s1)N1CCCCC1 ZINC000003240996 194248490 /nfs/dbraw/zinc/24/84/90/194248490.db2.gz FUAPZNHPSGABMW-UHFFFAOYSA-N -1 0 487.397 3.481 50 0 JGAARM CC(C)(C)c1ccc(C(=O)NC(=S)N[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000003261915 194255474 /nfs/dbraw/zinc/25/54/74/194255474.db2.gz OPFVRCYDQKMOBM-UHFFFAOYSA-N -1 0 470.414 3.244 50 0 JGAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 ZINC000003291077 194267152 /nfs/dbraw/zinc/26/71/52/194267152.db2.gz FXJQYMWTWNHYOT-QFIPXVFZSA-N -1 0 473.554 3.349 50 0 JGAARM O=C([O-])C1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)CC1 ZINC000003320278 194280706 /nfs/dbraw/zinc/28/07/06/194280706.db2.gz PAKHSFPFFHMWGO-UHFFFAOYSA-N -1 0 469.588 3.351 50 0 JGAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1F ZINC000003410940 194315628 /nfs/dbraw/zinc/31/56/28/194315628.db2.gz ZMXXKJKQMWQQBM-UHFFFAOYSA-N -1 0 486.477 3.193 50 0 JGAARM [O-]c1c(I)cc(I)cc1I ZINC000003861066 194364943 /nfs/dbraw/zinc/36/49/43/194364943.db2.gz VAPDZNUFNKUROY-UHFFFAOYSA-N -1 0 471.801 3.206 50 0 JGAARM CC(=O)Nc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000003961473 194367707 /nfs/dbraw/zinc/36/77/07/194367707.db2.gz UDBDQWFXTYJABA-FGZHOGPDSA-N -1 0 490.468 3.119 50 0 JGAARM CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)[O-])c2)cc1 ZINC000006073840 194411268 /nfs/dbraw/zinc/41/12/68/194411268.db2.gz PYMZOAOHTWUEMK-UHFFFAOYSA-N -1 0 453.476 3.396 50 0 JGAARM CCCCn1c(CSc2ncccc2C(=O)[O-])nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009126668 194552377 /nfs/dbraw/zinc/55/23/77/194552377.db2.gz RLBNVSUHKVSPOZ-UHFFFAOYSA-N -1 0 490.607 3.243 50 0 JGAARM CS(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(I)cc2)c1 ZINC000009637996 194841267 /nfs/dbraw/zinc/84/12/67/194841267.db2.gz ZZMLVPFDVZUQHQ-UHFFFAOYSA-N -1 0 486.740 3.117 50 0 JGAARM COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc([O-])cc(=O)n1-c1ccccc1)CC2 ZINC000012661501 195081051 /nfs/dbraw/zinc/08/10/51/195081051.db2.gz HQVCZOAITORHHG-HNNXBMFYSA-N -1 0 467.547 3.193 50 0 biogenic JGAARM COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1 ZINC000012661702 195081376 /nfs/dbraw/zinc/08/13/76/195081376.db2.gz LJYTZYVQAJIIFV-OAQYLSRUSA-N -1 0 465.506 3.335 50 0 biogenic JGAARM COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc(C(=O)[O-])cc2)cc1 ZINC000012734029 195099675 /nfs/dbraw/zinc/09/96/75/195099675.db2.gz FPRXXSDNIQIKMW-UHFFFAOYSA-N -1 0 454.504 3.149 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012882350 195169241 /nfs/dbraw/zinc/16/92/41/195169241.db2.gz MLZGWLQDDLMNDO-NSHGMRRFSA-N -1 0 489.613 3.076 50 0 biogenic JGAARM O=C([O-])[C@@H](c1c[nH]c2cc(Br)ccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000020731641 195210587 /nfs/dbraw/zinc/21/05/87/195210587.db2.gz MCLZHVWOJDKSRJ-LJQANCHMSA-N -1 0 478.368 3.063 50 0 JGAARM CCCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000021713233 195320416 /nfs/dbraw/zinc/32/04/16/195320416.db2.gz RMAGSXNWVMPHFO-HXUWFJFHSA-N -1 0 489.594 3.026 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1 ZINC000064565331 195440967 /nfs/dbraw/zinc/44/09/67/195440967.db2.gz VKQYYJIFGKGQCB-IAGOWNOFSA-N -1 0 467.283 3.301 50 0 JGAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)NC(C)C ZINC000095841255 129923437 /nfs/dbraw/zinc/92/34/37/129923437.db2.gz BFLZIYYLWRCVIC-UHFFFAOYSA-N -1 0 478.552 3.220 50 0 JGAARM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(Cl)cn3)ccc21)N1CCCCC1 ZINC000095857709 129925873 /nfs/dbraw/zinc/92/58/73/129925873.db2.gz OBNGLXKUBHEQBG-UHFFFAOYSA-N -1 0 480.999 3.315 50 0 JGAARM C[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4Cl)ccc3n2)CC1 ZINC000096493313 130106780 /nfs/dbraw/zinc/10/67/80/130106780.db2.gz BLVZGMOIXJJERJ-UHFFFAOYSA-N -1 0 460.943 3.139 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccccc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000103151622 130608210 /nfs/dbraw/zinc/60/82/10/130608210.db2.gz WBYMPYPEFQRFAO-ICDZXHCJSA-N -1 0 478.512 3.358 50 0 JGAARM CC(C)(C)c1ccc2c(c1)N(CC(=O)Nc1ccc3nc([N-]S(C)(=O)=O)sc3c1)C(=O)CO2 ZINC000021883084 519052424 /nfs/dbraw/zinc/05/24/24/519052424.db2.gz PONLKEFMLYYGKT-UHFFFAOYSA-N -1 0 488.591 3.329 50 0 JGAARM CC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)[n-]c1=O ZINC000045900315 519750176 /nfs/dbraw/zinc/75/01/76/519750176.db2.gz PDVQSWROMYSCOY-CYBMUJFWSA-N -1 0 451.508 3.112 50 0 JGAARM CCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc(OC)cc3)C(=O)CCC(=O)[O-])C2=O)cc1 ZINC000020149880 520385766 /nfs/dbraw/zinc/38/57/66/520385766.db2.gz OVEMNWCQVKVEKJ-NRFANRHFSA-N -1 0 468.506 3.010 50 0 JGAARM CCOC(=O)C1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000033253935 520585686 /nfs/dbraw/zinc/58/56/86/520585686.db2.gz BJZSBZQLBCBGQH-UHFFFAOYSA-N -1 0 450.488 3.104 50 0 JGAARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1C(=O)O[C@@H]1CCOC1=O ZINC000006270660 520865664 /nfs/dbraw/zinc/86/56/64/520865664.db2.gz QWKNMTHSONBRGC-MRXNPFEDSA-N -1 0 484.324 3.121 50 0 JGAARM CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000035397910 521208403 /nfs/dbraw/zinc/20/84/03/521208403.db2.gz NTJUDDUYQVROEY-UHFFFAOYSA-N -1 0 488.610 3.434 50 0 JGAARM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CCC2)n1 ZINC000064946967 521553276 /nfs/dbraw/zinc/55/32/76/521553276.db2.gz SRTOTAKVZZSUOS-UHFFFAOYSA-N -1 0 470.507 3.493 50 0 JGAARM COc1cc(NC(=O)c2c(C)[nH]nc2S(=O)(=O)[N-]c2ccc(C)cc2)cc(OC)c1OC ZINC000072329900 522717547 /nfs/dbraw/zinc/71/75/47/522717547.db2.gz SDTGACLBOJWHSP-UHFFFAOYSA-N -1 0 460.512 3.105 50 0 JGAARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1cccc(C)c1 ZINC000033123243 523075628 /nfs/dbraw/zinc/07/56/28/523075628.db2.gz LXLPOJAVHOUCMT-UHFFFAOYSA-N -1 0 454.508 3.349 50 0 JGAARM CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191473 523170950 /nfs/dbraw/zinc/17/09/50/523170950.db2.gz LEGUYLCGVVDWMK-UHFFFAOYSA-N -1 0 457.487 3.047 50 0 JGAARM CN1C(=O)c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000002267414 523735206 /nfs/dbraw/zinc/73/52/06/523735206.db2.gz ZVSXYEGKRORXGW-UHFFFAOYSA-N -1 0 459.487 3.400 50 0 JGAARM COc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)C=CC(=O)[O-])c3)C2=O)cc1Cl ZINC000013576382 524392208 /nfs/dbraw/zinc/39/22/08/524392208.db2.gz BCUJVVMNXFEBSQ-OZSKJFCKSA-N -1 0 460.895 3.352 50 0 JGAARM Cc1ccc(CN2C(=O)/C(=C3/SC(=S)N(CCS(=O)(=O)[O-])C3=O)c3ccccc32)cc1 ZINC000002303372 524427438 /nfs/dbraw/zinc/42/74/38/524427438.db2.gz OAVYFGRRJDNNBG-ISLYRVAYSA-N -1 0 474.585 3.001 50 0 JGAARM COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000013579043 524500593 /nfs/dbraw/zinc/50/05/93/524500593.db2.gz YGMZQVQXOPCHTC-PMACEKPBSA-N -1 0 452.463 3.096 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C ZINC000033123155 524642463 /nfs/dbraw/zinc/64/24/63/524642463.db2.gz NAGUIDWRTNZPPM-UHFFFAOYSA-N -1 0 454.508 3.349 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCC2)c1 ZINC000033307600 524642744 /nfs/dbraw/zinc/64/27/44/524642744.db2.gz NRDQUHNKRBDFNB-UHFFFAOYSA-N -1 0 460.581 3.352 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1 ZINC000012508021 524645425 /nfs/dbraw/zinc/64/54/25/524645425.db2.gz BFGOSSNHLZDLKY-QGZVFWFLSA-N -1 0 454.504 3.066 50 0 JGAARM C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3C(F)(F)F)cc2)C1=O ZINC000011904176 524749333 /nfs/dbraw/zinc/74/93/33/524749333.db2.gz WGAOQUJNXCDWKM-JTQLQIEISA-N -1 0 482.889 3.472 50 0 JGAARM Cc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)N3CCCCCC3)CC2)cc1C(=O)[O-] ZINC000045967668 525063931 /nfs/dbraw/zinc/06/39/31/525063931.db2.gz WAKDDDYLIQERFP-UHFFFAOYSA-N -1 0 478.593 3.470 50 0 JGAARM Cc1cc(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)cc(=O)oc2c1 ZINC000002130337 525382693 /nfs/dbraw/zinc/38/26/93/525382693.db2.gz RECFGSCXLBEPBT-AUUYWEPGSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM CSCC[C@H](NC(=O)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(C)C)C(=O)[O-] ZINC000008772036 525588740 /nfs/dbraw/zinc/58/87/40/525588740.db2.gz JZRPXJIQVCQIPT-JQHSSLGASA-N -1 0 464.588 3.176 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2Oc2ccccc2)n(C)c(=O)c(=O)n3C)cc1 ZINC000033274104 525595588 /nfs/dbraw/zinc/59/55/88/525595588.db2.gz PMUZPJLVTRFGAI-UHFFFAOYSA-N -1 0 451.504 3.139 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000016310616 525615322 /nfs/dbraw/zinc/61/53/22/525615322.db2.gz APFCWGQFRJGSTB-UHFFFAOYSA-N -1 0 493.585 3.483 50 0 JGAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCCc3ccccc3)[n-]c2=O)cc1Cl ZINC000012415086 525631780 /nfs/dbraw/zinc/63/17/80/525631780.db2.gz JVDLJYQJHQLTPB-UHFFFAOYSA-N -1 0 477.995 3.016 50 0 JGAARM Cc1ccc(-c2noc(-c3ccccc3S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)n2)cc1 ZINC000033307057 525871010 /nfs/dbraw/zinc/87/10/10/525871010.db2.gz GPTBRHVEGVQJRV-UHFFFAOYSA-N -1 0 470.532 3.160 50 0 JGAARM CSc1cccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)sc2C)c1 ZINC000065097728 526138960 /nfs/dbraw/zinc/13/89/60/526138960.db2.gz IHDVNWDUUIZRFN-UHFFFAOYSA-N -1 0 480.593 3.102 50 0 JGAARM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cccc(F)c3C)cn2CC(=O)N2CCOCC2)n1 ZINC000033307930 526300698 /nfs/dbraw/zinc/30/06/98/526300698.db2.gz LTIMCJULSAYCMP-UHFFFAOYSA-N -1 0 478.571 3.027 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCCC3)CC2)ccc1NC(=O)c1ccccc1 ZINC000045967780 526348741 /nfs/dbraw/zinc/34/87/41/526348741.db2.gz YMHRQLLJGHBAHY-UHFFFAOYSA-N -1 0 464.566 3.162 50 0 JGAARM O=C(c1cc(Br)c([O-])c(Br)c1)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000095483512 526599573 /nfs/dbraw/zinc/59/95/73/526599573.db2.gz UVQVNIUXTRFGNT-LBPRGKRZSA-N -1 0 464.007 3.338 50 0 JGAARM O=C(N[C@H]1CCCc2ccccc21)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000022618386 527041248 /nfs/dbraw/zinc/04/12/48/527041248.db2.gz PRAVOMGAEJCAJD-IBGZPJMESA-N -1 0 462.531 3.464 50 0 JGAARM O=C1[N-]C(=O)[C@]2(Cc3ccccc3N3CCSC[C@H]32)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000036056351 527055198 /nfs/dbraw/zinc/05/51/98/527055198.db2.gz PJHMEWJFFJBAJX-LAUBAEHRSA-N -1 0 461.465 3.453 50 0 JGAARM O=C1[N-]C(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@@H]32)C(=O)N1c1ccccc1 ZINC000036056359 527056418 /nfs/dbraw/zinc/05/64/18/527056418.db2.gz DICLEWSFPBYTGF-DYESRHJHSA-N -1 0 461.465 3.453 50 0 JGAARM NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2OC(F)(F)[C@@H](F)C(F)(F)F)cc1 ZINC000048331847 527319849 /nfs/dbraw/zinc/31/98/49/527319849.db2.gz VOQCJKUSVDONMF-ZDUSSCGKSA-N -1 0 478.392 3.007 50 0 JGAARM O=C([O-])CNC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccco2)cc1 ZINC000016319806 527612877 /nfs/dbraw/zinc/61/28/77/527612877.db2.gz GEYSXSPAMBBUIT-LDADJPATSA-N -1 0 467.865 3.157 50 0 JGAARM COc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)cc(OC)c1OC ZINC000000636871 553721308 /nfs/dbraw/zinc/72/13/08/553721308.db2.gz WLIZTJCHGLGJGF-UHFFFAOYSA-N -1 0 461.496 3.370 50 0 JGAARM CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000000956508 553884309 /nfs/dbraw/zinc/88/43/09/553884309.db2.gz VTHGYVJTVHUYGH-UHFFFAOYSA-N -1 0 456.524 3.310 50 0 JGAARM CCOC(=O)[C@@]([N-]c1nnc(SCC)s1)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000002050073 554010112 /nfs/dbraw/zinc/01/01/12/554010112.db2.gz MZBNZUFJOYRKCZ-HNNXBMFYSA-N -1 0 452.455 3.453 50 0 JGAARM COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(I)c1OCC(=O)[O-] ZINC000002086235 554032070 /nfs/dbraw/zinc/03/20/70/554032070.db2.gz STLIHCSWUZWWBI-ZSOIEALJSA-N -1 0 479.226 3.108 50 0 JGAARM Cc1cc(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000002131178 554060241 /nfs/dbraw/zinc/06/02/41/554060241.db2.gz IFCUSJKPOJOJFZ-LHSJRXKWSA-N -1 0 490.512 3.356 50 0 biogenic JGAARM CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c12 ZINC000002133040 554060905 /nfs/dbraw/zinc/06/09/05/554060905.db2.gz PXNSDLLOUZIXME-VLIAUNLRSA-N -1 0 478.501 3.430 50 0 biogenic JGAARM C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002133098 554060937 /nfs/dbraw/zinc/06/09/37/554060937.db2.gz YSCZAEFCEHFIGZ-DMZKTXOQSA-N -1 0 476.485 3.048 50 0 biogenic JGAARM Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])cc2oc1=O ZINC000002133051 554060951 /nfs/dbraw/zinc/06/09/51/554060951.db2.gz QUHKWINMBGJWEO-QKKBWIMNSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)CCc3ccccc3)cc2)n1 ZINC000002135674 554061686 /nfs/dbraw/zinc/06/16/86/554061686.db2.gz ZCTKAZFIXCKQEW-UHFFFAOYSA-N -1 0 469.592 3.340 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4OC)CC3)cc21 ZINC000002297326 554138149 /nfs/dbraw/zinc/13/81/49/554138149.db2.gz NSTCJCAVNMQPHS-UHFFFAOYSA-N -1 0 484.553 3.386 50 0 JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4cccc(OC)c4oc3=O)cc2)s1 ZINC000002299571 554138909 /nfs/dbraw/zinc/13/89/09/554138909.db2.gz CKBHLHSYJHYAGI-UHFFFAOYSA-N -1 0 486.531 3.269 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4)CC3)cc21 ZINC000002352687 554162399 /nfs/dbraw/zinc/16/23/99/554162399.db2.gz KPOSUSCFOQNLEN-UHFFFAOYSA-N -1 0 454.527 3.378 50 0 JGAARM NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002651190 554267200 /nfs/dbraw/zinc/26/72/00/554267200.db2.gz DCHWGJIDLFYGKA-UHFFFAOYSA-N -1 0 487.921 3.035 50 0 JGAARM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1c(Br)c(C(F)(F)F)nn1C)CCC3 ZINC000002776785 554340137 /nfs/dbraw/zinc/34/01/37/554340137.db2.gz CLNAXFLZGHUVDT-UHFFFAOYSA-N -1 0 476.278 3.154 50 0 JGAARM COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000002815990 554362930 /nfs/dbraw/zinc/36/29/30/554362930.db2.gz MCRNZTGLAKMHFM-VCHYOVAHSA-N -1 0 457.460 3.182 50 0 JGAARM O=C(CCCn1c(=S)[n-]c2cc3c(cc2c1=O)OCO3)NCCc1c[nH]c2ccccc12 ZINC000002975242 554414851 /nfs/dbraw/zinc/41/48/51/554414851.db2.gz DSRAITHESDWDIA-UHFFFAOYSA-N -1 0 450.520 3.408 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000002990963 554420411 /nfs/dbraw/zinc/42/04/11/554420411.db2.gz KOKYCQPEDYKHNQ-GSFLASDGSA-N -1 0 497.507 3.480 50 0 JGAARM COc1ccc(CNC(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)cc1 ZINC000003051965 554424805 /nfs/dbraw/zinc/42/48/05/554424805.db2.gz PPRYRVLXCIZPOH-UHFFFAOYSA-N -1 0 475.526 3.401 50 0 JGAARM COc1cc([C@@H]2NC(=O)N(C)[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc(OC)c1OC ZINC000003202051 554430761 /nfs/dbraw/zinc/43/07/61/554430761.db2.gz HOYVBGVMYNTZLL-ZRGWGRIASA-N -1 0 474.457 3.220 50 0 JGAARM CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)SC(=Cc4ccc(F)cc4)C3=O)=C2[O-])cc1 ZINC000008741962 554644538 /nfs/dbraw/zinc/64/45/38/554644538.db2.gz VILRXZTVTAUANH-AUUUKSDWSA-N -1 0 468.462 3.371 50 0 JGAARM COc1ccc2[nH]c(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)nc2c1 ZINC000008759303 554661183 /nfs/dbraw/zinc/66/11/83/554661183.db2.gz XZBHDQDPPUYLNX-CYBMUJFWSA-N -1 0 484.563 3.282 50 0 JGAARM COc1ccc([C@H](CC(=O)[O-])NC(=O)CCc2c(C)c3ccc(O)cc3oc2=O)cc1OC ZINC000008878117 554773768 /nfs/dbraw/zinc/77/37/68/554773768.db2.gz LPYYAQGNKZMYPI-SFHVURJKSA-N -1 0 455.463 3.089 50 0 biogenic JGAARM COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(Cl)cc1C(=O)[O-] ZINC000008965788 554840951 /nfs/dbraw/zinc/84/09/51/554840951.db2.gz TYDMGTSTMFATOI-UHFFFAOYSA-N -1 0 458.945 3.148 50 0 JGAARM Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cc(Br)c([O-])c(Br)c1O ZINC000008984262 554848160 /nfs/dbraw/zinc/84/81/60/554848160.db2.gz KWCMMVKMRHYKBG-UHFFFAOYSA-N -1 0 474.109 3.277 50 0 JGAARM COc1ccccc1-n1[n-]c(C(=O)Nc2ccccc2)c2c(=O)n(-c3ccccc3OC)c(O)c1-2 ZINC000009075638 554886624 /nfs/dbraw/zinc/88/66/24/554886624.db2.gz MMGRKZZHYXNAEZ-GGAORHGYSA-N -1 0 470.485 3.077 50 0 JGAARM CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009095830 554893947 /nfs/dbraw/zinc/89/39/47/554893947.db2.gz RVROHGQACWXBMJ-UHFFFAOYSA-N -1 0 453.524 3.217 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C1CCN(C(=O)c2ccco2)CC1 ZINC000009157182 554946737 /nfs/dbraw/zinc/94/67/37/554946737.db2.gz HVYMXUDNHUVUSM-UHFFFAOYSA-N -1 0 460.537 3.028 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)nc(C)n1 ZINC000009157147 554946777 /nfs/dbraw/zinc/94/67/77/554946777.db2.gz HGFJYYHTCQYIAO-UHFFFAOYSA-N -1 0 479.562 3.202 50 0 JGAARM Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)oc2c1 ZINC000009184854 554956981 /nfs/dbraw/zinc/95/69/81/554956981.db2.gz UFAJOBIVGWIRGX-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000009226084 554998833 /nfs/dbraw/zinc/99/88/33/554998833.db2.gz QZVWOSBWJJVCHB-UHFFFAOYSA-N -1 0 457.895 3.341 50 0 JGAARM CCc1ccccc1[N-]S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC ZINC000009226127 554998838 /nfs/dbraw/zinc/99/88/38/554998838.db2.gz QDVBRZMMICQIBJ-UHFFFAOYSA-N -1 0 451.504 3.250 50 0 JGAARM CCc1cccc([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)c1 ZINC000009226281 554999087 /nfs/dbraw/zinc/99/90/87/554999087.db2.gz RUMJQEFVRBXVEY-UHFFFAOYSA-N -1 0 451.504 3.250 50 0 JGAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1 ZINC000009244888 555020226 /nfs/dbraw/zinc/02/02/26/555020226.db2.gz HVTHNNRURVVJEO-UHFFFAOYSA-N -1 0 493.335 3.316 50 0 JGAARM O=C(NCc1ccc2c(c1)OCO2)c1c(=O)[nH]c2c(Br)cc(Br)cc2c1[O-] ZINC000009316585 555091721 /nfs/dbraw/zinc/09/17/21/555091721.db2.gz AZYJCQUTJIVTGE-UHFFFAOYSA-N -1 0 496.111 3.417 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)nc(OC)n1 ZINC000009354506 555118315 /nfs/dbraw/zinc/11/83/15/555118315.db2.gz BUBVWTHWRQJNLI-UHFFFAOYSA-N -1 0 472.567 3.450 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1Br ZINC000009356422 555121329 /nfs/dbraw/zinc/12/13/29/555121329.db2.gz KYMSMIMVXVNGGF-ZDUSSCGKSA-N -1 0 469.357 3.167 50 0 JGAARM C[C@@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)C(=O)[O-] ZINC000009462656 555231666 /nfs/dbraw/zinc/23/16/66/555231666.db2.gz INMLAUIQRIDQTN-LLVKDONJSA-N -1 0 460.581 3.493 50 0 JGAARM Cc1c(C(=O)[O-])sc2ncnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c12 ZINC000009509826 555298342 /nfs/dbraw/zinc/29/83/42/555298342.db2.gz SOLOIBWQUPDRPG-UHFFFAOYSA-N -1 0 492.604 3.213 50 0 JGAARM CCCC[C@H](Sc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)s1)C(=O)[O-] ZINC000009517931 555311332 /nfs/dbraw/zinc/31/13/32/555311332.db2.gz DMXMBNKKXYPHBS-DOMZBBRYSA-N -1 0 464.569 3.274 50 0 JGAARM Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)[n-]c2=O)cc1 ZINC000009518121 555312173 /nfs/dbraw/zinc/31/21/73/555312173.db2.gz ZCHVSWFSEFHQIC-UHFFFAOYSA-N -1 0 491.617 3.486 50 0 JGAARM COCCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1C(=O)[O-])sc1c2CCCC1 ZINC000013145893 555343655 /nfs/dbraw/zinc/34/36/55/555343655.db2.gz CIWBBAKVCAUQEQ-UHFFFAOYSA-N -1 0 473.576 3.412 50 0 JGAARM CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncccc1C(=O)[O-] ZINC000009636285 555343825 /nfs/dbraw/zinc/34/38/25/555343825.db2.gz RFQYSGPPNAPNBA-UHFFFAOYSA-N -1 0 461.540 3.145 50 0 JGAARM Cc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000009550260 555348673 /nfs/dbraw/zinc/34/86/73/555348673.db2.gz ZJJVXIWZHCJIQT-SFHVURJKSA-N -1 0 450.944 3.379 50 0 JGAARM Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)cc(=O)oc2c1 ZINC000009565573 555364807 /nfs/dbraw/zinc/36/48/07/555364807.db2.gz GKVNAMQVCRTEFS-UHFFFAOYSA-N -1 0 478.530 3.490 50 0 JGAARM CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009582989 555390224 /nfs/dbraw/zinc/39/02/24/555390224.db2.gz GPJZQSWHILOSRX-UHFFFAOYSA-N -1 0 453.524 3.217 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc2sc3ccccc3n12 ZINC000013416490 555397172 /nfs/dbraw/zinc/39/71/72/555397172.db2.gz CCIAXYCURICBJQ-HNNXBMFYSA-N -1 0 451.533 3.330 50 0 JGAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc2sc3ccccc3n12 ZINC000013416488 555397242 /nfs/dbraw/zinc/39/72/42/555397242.db2.gz CCIAXYCURICBJQ-OAHLLOKOSA-N -1 0 451.533 3.330 50 0 JGAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1Cl ZINC000009674767 555399835 /nfs/dbraw/zinc/39/98/35/555399835.db2.gz MXDNMLYEINSIHV-SJORKVTESA-N -1 0 492.717 3.043 50 0 JGAARM CC(=O)c1ccc(N2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4c(C)noc4C)cc3)CC2)cc1 ZINC000009680220 555407881 /nfs/dbraw/zinc/40/78/81/555407881.db2.gz KRGBCKYMTPFGDH-UHFFFAOYSA-N -1 0 482.562 3.257 50 0 JGAARM O=C(c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1)N1CCN(C[C@H]2CCCO2)CC1 ZINC000009715635 555447966 /nfs/dbraw/zinc/44/79/66/555447966.db2.gz QKJRKZWUQJHDSG-QGZVFWFLSA-N -1 0 470.016 3.139 50 0 JGAARM CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000009614922 555451788 /nfs/dbraw/zinc/45/17/88/555451788.db2.gz ORVDXVAKZHFCBG-UHFFFAOYSA-N -1 0 453.524 3.217 50 0 JGAARM C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000009751395 555482964 /nfs/dbraw/zinc/48/29/64/555482964.db2.gz YIHGNEDPPYXPIP-OAHLLOKOSA-N -1 0 497.498 3.429 50 0 JGAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000013524275 555486689 /nfs/dbraw/zinc/48/66/89/555486689.db2.gz KOKYCQPEDYKHNQ-HIFDDZRDSA-N -1 0 497.507 3.480 50 0 biogenic JGAARM CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)CC2=O)cc1 ZINC000013568101 555506208 /nfs/dbraw/zinc/50/62/08/555506208.db2.gz QCATWCPSWRXCRA-MRXNPFEDSA-N -1 0 470.576 3.498 50 0 JGAARM O=C(CSc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cc1)NCc1ccc2c(c1)OCO2 ZINC000013578761 555517220 /nfs/dbraw/zinc/51/72/20/555517220.db2.gz CTVDYTONDIHRAF-RBUKOAKNSA-N -1 0 468.531 3.429 50 0 JGAARM COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2)cc1OC ZINC000013579053 555517960 /nfs/dbraw/zinc/51/79/60/555517960.db2.gz CLHANJRCNXPYIR-RBUKOAKNSA-N -1 0 482.489 3.105 50 0 JGAARM CCOC(=O)N1CCN(C(=O)CCCCn2c(=O)c3[nH]c4ccc(OC)cc4c3[n-]c2=S)CC1 ZINC000009969218 555565968 /nfs/dbraw/zinc/56/59/68/555565968.db2.gz AECJWPBDVCAANY-UHFFFAOYSA-N -1 0 487.582 3.020 50 0 JGAARM CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccccc3C(F)(F)F)cc2)C1=O ZINC000013722487 555597735 /nfs/dbraw/zinc/59/77/35/555597735.db2.gz FEMZXNGUVQNQAG-UHFFFAOYSA-N -1 0 462.471 3.209 50 0 JGAARM C[C@](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)(C(=O)[O-])c1ccccc1 ZINC000010023300 555598672 /nfs/dbraw/zinc/59/86/72/555598672.db2.gz LTDMSPRDDPXYFJ-OAQYLSRUSA-N -1 0 450.944 3.496 50 0 JGAARM Cc1ccc(S(=O)(=O)N(CC(=O)[O-])C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000010386501 555704632 /nfs/dbraw/zinc/70/46/32/555704632.db2.gz SJFIOXWJBXWRPF-GOSISDBHSA-N -1 0 452.532 3.239 50 0 JGAARM O=C(CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[n-]1)Nc1ccccc1C(F)(F)F ZINC000010433693 555708085 /nfs/dbraw/zinc/70/80/85/555708085.db2.gz NNKATLWXBREEBI-UHFFFAOYSA-N -1 0 469.466 3.352 50 0 JGAARM CC1=C(C(=O)N2CCOCC2)[C@H](c2c(F)cccc2F)NC(=O)N1c1cccc(C(=O)[O-])c1 ZINC000014247091 555750663 /nfs/dbraw/zinc/75/06/63/555750663.db2.gz UBBMOWQLMBCPIF-HXUWFJFHSA-N -1 0 457.433 3.067 50 0 JGAARM CCC(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020323949 555772056 /nfs/dbraw/zinc/77/20/56/555772056.db2.gz QZMHMSKPIPSFSY-QOJBNDRUSA-N -1 0 494.935 3.442 50 0 JGAARM CCC(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000020324190 555772235 /nfs/dbraw/zinc/77/22/35/555772235.db2.gz OWPSISXDDVBHFX-OBVHCKHUSA-N -1 0 474.517 3.097 50 0 JGAARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)NC(=O)NCc2ccccc2)c1 ZINC000011332411 555773525 /nfs/dbraw/zinc/77/35/25/555773525.db2.gz YULQSWGOPYBKFJ-UHFFFAOYSA-N -1 0 495.557 3.287 50 0 JGAARM COc1ccc(NC(=O)CCn2c3ccccc3n(C)c2=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000014367853 555800362 /nfs/dbraw/zinc/80/03/62/555800362.db2.gz KOBKBDXMUPJFSA-UHFFFAOYSA-N -1 0 498.536 3.317 50 0 JGAARM CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000014372432 555800626 /nfs/dbraw/zinc/80/06/26/555800626.db2.gz VMWNWFZBDXMWIJ-UHFFFAOYSA-N -1 0 460.562 3.119 50 0 JGAARM O=C(CSc1nc(-c2ccccc2)[n-]c1S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 ZINC000011695880 555802576 /nfs/dbraw/zinc/80/25/76/555802576.db2.gz WNKCYHVPTQZDJH-QGZVFWFLSA-N -1 0 457.577 3.297 50 0 JGAARM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccno3)cc2)s1 ZINC000020560510 555811310 /nfs/dbraw/zinc/81/13/10/555811310.db2.gz BHAXWVWULSVXFM-UHFFFAOYSA-N -1 0 466.500 3.395 50 0 JGAARM CC[C@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)[O-] ZINC000011865447 555839889 /nfs/dbraw/zinc/83/98/89/555839889.db2.gz INACHMLUBCPPPR-LAJNKCICSA-N -1 0 470.522 3.129 50 0 JGAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(C(=O)C(C)C)CC2 ZINC000014998527 555842914 /nfs/dbraw/zinc/84/29/14/555842914.db2.gz LMIMUSFXIOOGRB-UHFFFAOYSA-N -1 0 450.582 3.493 50 0 JGAARM 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CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)[O-])CC1 ZINC000032961626 556578384 /nfs/dbraw/zinc/57/83/84/556578384.db2.gz NDZXYBSIWIBWNT-UHFFFAOYSA-N -1 0 475.567 3.389 50 0 JGAARM CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000032961842 556579137 /nfs/dbraw/zinc/57/91/37/556579137.db2.gz DYPCBINQHJJITK-UHFFFAOYSA-N -1 0 461.540 3.081 50 0 JGAARM O=C([O-])c1ccc(N2CCN(c3ccccn3)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1 ZINC000032961890 556579726 /nfs/dbraw/zinc/57/97/26/556579726.db2.gz ZFCLUIXJRCPLRL-UHFFFAOYSA-N -1 0 456.499 3.046 50 0 JGAARM Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)oc2c1C ZINC000008606757 562946933 /nfs/dbraw/zinc/94/69/33/562946933.db2.gz NZUJFIZADPMCMU-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM O=C1NCCC[C@H]2c3c(cc(Br)c([O-])c3Br)O[C@@]12N1CCCCC1 ZINC000057063901 563206502 /nfs/dbraw/zinc/20/65/02/563206502.db2.gz NITFWLKPVKKRHZ-DYZYQPBXSA-N -1 0 460.166 3.485 50 0 JGAARM CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)CCC(=O)[O-])C2=O)cc1 ZINC000006500740 569589094 /nfs/dbraw/zinc/58/90/94/569589094.db2.gz HEJZYARFBOMUPS-JOCHJYFZSA-N -1 0 482.533 3.052 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000008551812 569591826 /nfs/dbraw/zinc/59/18/26/569591826.db2.gz AWDRATDZQPNJFN-BVFAMFCMSA-N -1 0 499.714 3.397 50 0 JGAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)[O-])CC1 ZINC000032962019 569602657 /nfs/dbraw/zinc/60/26/57/569602657.db2.gz UFVNOBJFCPLNOK-UHFFFAOYSA-N -1 0 475.567 3.285 50 0 JGAARM COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1cccc(C(C)=O)c1 ZINC000032975751 569606313 /nfs/dbraw/zinc/60/63/13/569606313.db2.gz GDSUFTNWQWIALJ-WOJBJXKFSA-N -1 0 470.547 3.374 50 0 JGAARM O=C1CN(c2ccc([N-]S(=O)(=O)c3csc(-c4ccc(F)cc4)n3)cc2Cl)CCN1 ZINC000062592031 569612590 /nfs/dbraw/zinc/61/25/90/569612590.db2.gz BYEYJFWAXCDWRL-UHFFFAOYSA-N -1 0 466.947 3.340 50 0 JGAARM CC(C)CNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589424 569620908 /nfs/dbraw/zinc/62/09/08/569620908.db2.gz GNVABMLNSFCWDV-UHFFFAOYSA-N -1 0 472.973 3.185 50 0 JGAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)[O-])c2)CC1 ZINC000064590290 569621274 /nfs/dbraw/zinc/62/12/74/569621274.db2.gz AIAULWDZYVBPET-UHFFFAOYSA-N -1 0 472.973 3.329 50 0 JGAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2cc(OC)ccc2OC)n(C)c(=O)n3C)cc1 ZINC000064591909 569622062 /nfs/dbraw/zinc/62/20/62/569622062.db2.gz XRUHIKSAZWYMBY-UHFFFAOYSA-N -1 0 499.545 3.496 50 0 JGAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2c(C)noc2C)n(C)c(=O)n3C)cc1 ZINC000064591920 569622078 /nfs/dbraw/zinc/62/20/78/569622078.db2.gz IDHAIWUXVAPHIA-UHFFFAOYSA-N -1 0 458.496 3.084 50 0 JGAARM COc1ccc(-c2c3c(sc2C(=O)[O-])[C@H](c2ccc(OCC(N)=O)c(OC)c2)CC(=O)N3)cc1 ZINC000064796935 569630285 /nfs/dbraw/zinc/63/02/85/569630285.db2.gz VQAJQHWOAVOXQY-HNNXBMFYSA-N -1 0 482.514 3.469 50 0 JGAARM COc1ccc(-c2c3c(sc2C(=O)[O-])[C@H](c2ccc(OC)c(OCC(N)=O)c2)CC(=O)N3)cc1 ZINC000064797209 569630358 /nfs/dbraw/zinc/63/03/58/569630358.db2.gz KESYNFKBHJFVNM-HNNXBMFYSA-N -1 0 482.514 3.469 50 0 JGAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCOCC4)n3)cc2)c1 ZINC000064802169 569631932 /nfs/dbraw/zinc/63/19/32/569631932.db2.gz PJKGDAVICSNKRM-UHFFFAOYSA-N -1 0 485.566 3.183 50 0 JGAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])CC1 ZINC000064843314 569638006 /nfs/dbraw/zinc/63/80/06/569638006.db2.gz WRYWINVFMXQMDU-UHFFFAOYSA-N -1 0 487.578 3.239 50 0 JGAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(F)c(F)c3)c(C)n2C)sc1C(=O)N1CCOCC1 ZINC000065036126 569653020 /nfs/dbraw/zinc/65/30/20/569653020.db2.gz MDCLKRBKFKTCMS-UHFFFAOYSA-N -1 0 496.561 3.317 50 0 JGAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccn3)c(C)n2C)sc1C(=O)N1CCCCCC1 ZINC000065036348 569653403 /nfs/dbraw/zinc/65/34/03/569653403.db2.gz UZQUMEKKTSOHHW-UHFFFAOYSA-N -1 0 473.624 3.977 50 0 JGAARM CCN(CC)C(=O)c1sc(-c2cc(S(=O)(=O)[N-]c3cc(C)on3)c(C)n2C)nc1C ZINC000065036568 569653628 /nfs/dbraw/zinc/65/36/28/569653628.db2.gz VWDBTFOEIWCBRD-UHFFFAOYSA-N -1 0 451.574 3.345 50 0 JGAARM COc1ccc(CCNC(=O)CCc2nnc(-c3cccc(OC(C)C)c3)[n-]c2=O)cc1OC ZINC000034764328 569658229 /nfs/dbraw/zinc/65/82/29/569658229.db2.gz XRQXVHLBHSRRDE-UHFFFAOYSA-N -1 0 466.538 3.340 50 0 JGAARM COCCCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(F)c3)c(OC)c2)[n-]c1=O ZINC000034766646 569658648 /nfs/dbraw/zinc/65/86/48/569658648.db2.gz ZLIRAMRZFZTTTI-UHFFFAOYSA-N -1 0 470.501 3.056 50 0 JGAARM Cc1sc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1C ZINC000065097699 569661537 /nfs/dbraw/zinc/66/15/37/569661537.db2.gz IKWNXPVBXAZGJT-UHFFFAOYSA-N -1 0 482.971 3.342 50 0 JGAARM O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccccc1OC(F)F)NC(=O)N[C@H]2c1ccccc1OC(F)F ZINC000034858483 569667622 /nfs/dbraw/zinc/66/76/22/569667622.db2.gz IMYDVEJDTUXJIH-OKILXGFUSA-N -1 0 496.373 3.177 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCCC4)n3)ccc2C)c(OC)c1 ZINC000065318902 569673317 /nfs/dbraw/zinc/67/33/17/569673317.db2.gz YAVYBWSTEUWGKQ-UHFFFAOYSA-N -1 0 486.550 3.489 50 0 JGAARM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000035352483 569681801 /nfs/dbraw/zinc/68/18/01/569681801.db2.gz FNNZNPUFAGYJID-HIPMGEKLSA-N -1 0 474.466 3.361 50 0 JGAARM CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(=O)OC)cc2)[n-]c1=O ZINC000035378030 569685724 /nfs/dbraw/zinc/68/57/24/569685724.db2.gz RWDYYHOPPDRWOZ-UHFFFAOYSA-N -1 0 467.507 3.110 50 0 JGAARM O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)ccc2F)cnc1N1CCC([NH+]2CCCCC2)CC1 ZINC000035397562 569688246 /nfs/dbraw/zinc/68/82/46/569688246.db2.gz IXFPZAUDUSINFC-UHFFFAOYSA-N -1 0 480.537 3.314 50 0 JGAARM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NS(=O)(=O)c2ccc(C)cc2)cc1C(=O)[O-] ZINC000035397764 569688261 /nfs/dbraw/zinc/68/82/61/569688261.db2.gz DHBFYBPRKJLFFC-UHFFFAOYSA-N -1 0 471.583 3.308 50 0 JGAARM CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])c1C ZINC000035397862 569688581 /nfs/dbraw/zinc/68/85/81/569688581.db2.gz BSONDBUKOHIJPI-UHFFFAOYSA-N -1 0 471.583 3.401 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000035397897 569688677 /nfs/dbraw/zinc/68/86/77/569688677.db2.gz RPERLSGJFCMMSU-UHFFFAOYSA-N -1 0 474.583 3.044 50 0 JGAARM COCCCn1c(=O)c2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2[n-]c1=S ZINC000070040622 569695273 /nfs/dbraw/zinc/69/52/73/569695273.db2.gz KNRFKROETATSKU-UHFFFAOYSA-N -1 0 466.563 3.210 50 0 JGAARM CCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000035829435 569712847 /nfs/dbraw/zinc/71/28/47/569712847.db2.gz QIPZWHJAXWHIRU-ODLFYWEKSA-N -1 0 451.414 3.281 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(-c2ccc(=O)n(-c3c(C)noc3C)n2)ccc1OC ZINC000085653436 569714161 /nfs/dbraw/zinc/71/41/61/569714161.db2.gz IVHAKRXGNRSLLW-UHFFFAOYSA-N -1 0 482.518 3.322 50 0 JGAARM NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1 ZINC000096114474 569733441 /nfs/dbraw/zinc/73/34/41/569733441.db2.gz YQPQVQPASJCUSK-KRWDZBQOSA-N -1 0 457.438 3.471 50 0 biogenic JGAARM CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)N[C@H]3CC[C@@H](C)CC3)cc2)C1=O ZINC000100070954 569752403 /nfs/dbraw/zinc/75/24/03/569752403.db2.gz WIGIZIANZCJQQY-RUCARUNLSA-N -1 0 490.626 3.074 50 0 fda JGAARM CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccc(Cl)cc3)c(O)c12 ZINC000100078479 569752524 /nfs/dbraw/zinc/75/25/24/569752524.db2.gz GPRZUDZLBAQJKJ-NVXWUHKLSA-N -1 0 476.714 3.400 50 0 JGAARM CCn1c2ccccc2c([O-])c(C(=O)Nn2c(Cc3ccccc3)nc3ccccc3c2=O)c1=O ZINC000100551416 569764334 /nfs/dbraw/zinc/76/43/34/569764334.db2.gz UCHDCFJXORFIJC-UHFFFAOYSA-N -1 0 466.497 3.412 50 0 JGAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(Cc3cccc(Cl)c3)CC1)cn2CC(=O)[O-] ZINC000036356962 569771770 /nfs/dbraw/zinc/77/17/70/569771770.db2.gz MYCPDDPHYABTNH-HSZRJFAPSA-N -1 0 471.941 3.331 50 0 JGAARM Cn1c2ccccc2c([C@H](C(=O)[O-])[NH+]2CCN(CCOc3ccc(Cl)cc3)CC2)c1C(=O)[O-] ZINC000036354837 569771817 /nfs/dbraw/zinc/77/18/17/569771817.db2.gz ZBUWWGCJJMZIGZ-JOCHJYFZSA-N -1 0 471.941 3.352 50 0 JGAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21 ZINC000036359230 569772393 /nfs/dbraw/zinc/77/23/93/569772393.db2.gz MTZBDOIZZAXXBG-PTGVWUEVSA-N -1 0 451.498 3.322 50 0 JGAARM CC(C)(C)OC(=O)N1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036360486 569772591 /nfs/dbraw/zinc/77/25/91/569772591.db2.gz UPPCWXWUARSORH-SFHVURJKSA-N -1 0 451.907 3.058 50 0 JGAARM Cc1cc(C)cc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4F)c=3c2=O)c1 ZINC000101083549 569781930 /nfs/dbraw/zinc/78/19/30/569781930.db2.gz LHVSDVCSZNSHSR-ZWKOTPCHSA-N -1 0 474.290 3.137 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Br)cc5)no4)c=3c2=O)cc1F ZINC000101086221 569782002 /nfs/dbraw/zinc/78/20/02/569782002.db2.gz ZIFOZVIANOGBCY-SJORKVTESA-N -1 0 485.273 3.440 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000101086236 569782027 /nfs/dbraw/zinc/78/20/27/569782027.db2.gz ILQAEHWRLRLTEX-RTBURBONSA-N -1 0 493.321 3.481 50 0 JGAARM CC[C@]1(C)Cc2ccccc2-c2nc3[n-]nc(SCC(=O)Nc4nccs4)n3c(=O)c21 ZINC000101152912 569784688 /nfs/dbraw/zinc/78/46/88/569784688.db2.gz ZGVJTCPBZUBBPY-OAQYLSRUSA-N -1 0 452.565 3.496 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc(Cl)cc1 ZINC000101165644 569785540 /nfs/dbraw/zinc/78/55/40/569785540.db2.gz FFBOPQAHSBOHAJ-HZPDHXFCSA-N -1 0 462.691 3.034 50 0 JGAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C(C)C)cc4)c(=O)c2=3)cc1Cl ZINC000101168523 569785660 /nfs/dbraw/zinc/78/56/60/569785660.db2.gz ZEHUSZRVNVBJSK-PMACEKPBSA-N -1 0 455.902 3.404 50 0 JGAARM CCc1cccc(C)c1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(Cl)c3)c(=O)c1=2 ZINC000101169230 569785780 /nfs/dbraw/zinc/78/57/80/569785780.db2.gz HMPPVNWBTLSFMB-VQTJNVASSA-N -1 0 455.902 3.151 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C(C)C)cc5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262682 569788479 /nfs/dbraw/zinc/78/84/79/569788479.db2.gz JMOCOVPCOCZJCJ-SFTDATJTSA-N -1 0 476.493 3.371 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Cl)no4)c=3c2=O)cc1 ZINC000101272414 569788769 /nfs/dbraw/zinc/78/87/69/569788769.db2.gz MCNSYBLACVORJG-ROUUACIJSA-N -1 0 452.858 3.282 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(F)cc3)c(=O)c1=2)Nc1cc(C(F)(F)F)ccc1Cl ZINC000101388166 569795743 /nfs/dbraw/zinc/79/57/43/569795743.db2.gz IDCSWVOQDAOJGU-CVEARBPZSA-N -1 0 469.782 3.430 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000038486479 569801438 /nfs/dbraw/zinc/80/14/38/569801438.db2.gz OEKJAXFIDGCFOS-CVEARBPZSA-N -1 0 471.246 3.132 50 0 JGAARM COc1cccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)c1 ZINC000101629213 569802201 /nfs/dbraw/zinc/80/22/01/569802201.db2.gz NEUFZHAHNYASSL-OALUTQOASA-N -1 0 458.536 3.180 50 0 JGAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@@H]1c1ccc(Br)cc1 ZINC000101765178 569804163 /nfs/dbraw/zinc/80/41/63/569804163.db2.gz KSSOCIHWDPEBHX-GOSISDBHSA-N -1 0 497.349 3.141 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)Nc1ccc(Cl)cc1 ZINC000102001755 569808783 /nfs/dbraw/zinc/80/87/83/569808783.db2.gz FTNVGMBCGGIQIS-HOTGVXAUSA-N -1 0 462.691 3.034 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 ZINC000102002081 569808806 /nfs/dbraw/zinc/80/88/06/569808806.db2.gz QTRKMMZTWXYTMG-OALUTQOASA-N -1 0 497.573 3.084 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)c1 ZINC000102290004 569811958 /nfs/dbraw/zinc/81/19/58/569811958.db2.gz MDVHPIPTHAGUNR-HDICACEKSA-N -1 0 488.562 3.188 50 0 JGAARM CCOc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2cccc(F)c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102513084 569813785 /nfs/dbraw/zinc/81/37/85/569813785.db2.gz KFVJLIQOQPVIKO-UHFFFAOYSA-N -1 0 499.520 3.368 50 0 JGAARM COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1ccccc1-c1n[nH]c(C)n1 ZINC000040115206 569816281 /nfs/dbraw/zinc/81/62/81/569816281.db2.gz FGJRKRLDTNUQRX-UHFFFAOYSA-N -1 0 451.302 3.130 50 0 JGAARM COc1cc(C(=O)Nc2nnc([N-]S(=O)(=O)c3ccccc3)s2)cc(OC)c1Br ZINC000040139410 569817800 /nfs/dbraw/zinc/81/78/00/569817800.db2.gz KLOKBZIZEDRMOQ-UHFFFAOYSA-N -1 0 499.368 3.371 50 0 JGAARM O=C([O-])c1cc(I)c(Br)c(I)c1 ZINC000040434525 569827976 /nfs/dbraw/zinc/82/79/76/569827976.db2.gz GYACLFCYRGVTOB-UHFFFAOYSA-N -1 0 452.811 3.357 50 0 JGAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc3c(cc2Br)C[C@@H](C)N3C(C)=O)cc1 ZINC000040450705 569828904 /nfs/dbraw/zinc/82/89/04/569828904.db2.gz WGTYKHACLCCMTR-LLVKDONJSA-N -1 0 467.341 3.334 50 0 JGAARM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O ZINC000137384951 569864916 /nfs/dbraw/zinc/86/49/16/569864916.db2.gz RMGGVRKIYNZARK-BHDDXSALSA-N -1 0 460.442 3.150 50 0 JGAARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@H](C)C(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000229386972 570040468 /nfs/dbraw/zinc/04/04/68/570040468.db2.gz KCJUFIUJXOOSCA-GBESFXJTSA-N -1 0 474.579 3.285 50 0 JGAARM Cc1cc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)[O-])cc3)C2=O)no1 ZINC000245238874 570057601 /nfs/dbraw/zinc/05/76/01/570057601.db2.gz BWAFNWKPDFETKI-ZACQAIPSSA-N -1 0 455.492 3.013 50 0 JGAARM O=[N+]([O-])c1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(N3CCCC3)[nH]2)cc1 ZINC000252608629 570085754 /nfs/dbraw/zinc/08/57/54/570085754.db2.gz HLYCJAOHAALOGH-UHFFFAOYSA-N -1 0 465.430 3.183 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252695063 570095013 /nfs/dbraw/zinc/09/50/13/570095013.db2.gz UJDWMJUPHRWHSD-QQXKLLMISA-N -1 0 469.623 3.074 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)CC1)C(=O)[O-] ZINC000252695134 570095049 /nfs/dbraw/zinc/09/50/49/570095049.db2.gz VMYAOGINVNZJQD-RABCQHRBSA-N -1 0 483.650 3.464 50 0 JGAARM COc1ccc(CCNC(=O)C[C@H](c2ccc3c(c2)OCO3)c2c([O-])cc(C)oc2=O)cc1 ZINC000253470766 570099015 /nfs/dbraw/zinc/09/90/15/570099015.db2.gz CUWXETUGHKMXLB-LJQANCHMSA-N -1 0 451.475 3.272 50 0 JGAARM COc1ccc(CCNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c([O-])cc(C)oc2=O)cc1 ZINC000253470765 570099020 /nfs/dbraw/zinc/09/90/20/570099020.db2.gz CUWXETUGHKMXLB-IBGZPJMESA-N -1 0 451.475 3.272 50 0 JGAARM COc1ccc(CCNC(=O)C[C@H](c2cc3c(c(OC)c2)OCO3)c2c([O-])cc(C)oc2=O)cc1 ZINC000253470804 570099161 /nfs/dbraw/zinc/09/91/61/570099161.db2.gz FMNHAOMOAPZCHL-LJQANCHMSA-N -1 0 481.501 3.281 50 0 JGAARM COc1ccc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263584923 570170843 /nfs/dbraw/zinc/17/08/43/570170843.db2.gz CDXANPUBEJDYSN-LJQANCHMSA-N -1 0 483.517 3.266 50 0 JGAARM COc1ccc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263584922 570170855 /nfs/dbraw/zinc/17/08/55/570170855.db2.gz CDXANPUBEJDYSN-IBGZPJMESA-N -1 0 483.517 3.266 50 0 JGAARM COc1ccc([C@@H](CC(=O)NCCc2ccco2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586372 570171695 /nfs/dbraw/zinc/17/16/95/570171695.db2.gz TUAWMXRWGSPRPD-QGZVFWFLSA-N -1 0 457.479 3.154 50 0 JGAARM CCOc1nc(NC(=O)[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)nc(-c2ccccc2)n1 ZINC000001075695 194017902 /nfs/dbraw/zinc/01/79/02/194017902.db2.gz VDQUVLZAVQUPBU-UHFFFAOYSA-N -1 0 467.429 3.467 50 0 JGAARM CCN1C(=O)c2cccc3c2c1ccc3S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001052742 194010744 /nfs/dbraw/zinc/01/07/44/194010744.db2.gz FIRPJTOEHORZIO-LJQANCHMSA-N -1 0 463.515 3.275 50 0 JGAARM COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCc1ccc(C)cc1 ZINC000001150457 194050515 /nfs/dbraw/zinc/05/05/15/194050515.db2.gz HAGOQGRPNKEDGR-OVCLIPMQSA-N -1 0 464.259 3.368 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)nc(OC)n1 ZINC000001153865 194051985 /nfs/dbraw/zinc/05/19/85/194051985.db2.gz QQTALSSMPURHOV-UHFFFAOYSA-N -1 0 478.914 3.209 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)nc(OC)n1 ZINC000001747083 194133529 /nfs/dbraw/zinc/13/35/29/194133529.db2.gz DMMGRHSOOFABLO-UHFFFAOYSA-N -1 0 499.368 3.371 50 0 JGAARM Cc1ccc(N2C(=O)N[C@@](NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1C ZINC000002422270 194160832 /nfs/dbraw/zinc/16/08/32/194160832.db2.gz JFGBXXSUVGIRIN-KRWDZBQOSA-N -1 0 461.849 3.455 50 0 JGAARM COc1cc([C@@H]2[C@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc(Br)c1O ZINC000002455968 194161248 /nfs/dbraw/zinc/16/12/48/194161248.db2.gz GNWIGQNBLCWGST-IAGOWNOFSA-N -1 0 466.284 3.176 50 0 JGAARM Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc(=O)c2c1 ZINC000002352138 194160106 /nfs/dbraw/zinc/16/01/06/194160106.db2.gz XHNHKYYTAHVIPG-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)s1 ZINC000002370298 194160113 /nfs/dbraw/zinc/16/01/13/194160113.db2.gz LLCKPVXOQWWUCF-UHFFFAOYSA-N -1 0 453.596 3.090 50 0 JGAARM O=C([O-])CCNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1 ZINC000003188052 194236362 /nfs/dbraw/zinc/23/63/62/194236362.db2.gz ZEYQMCAWSGGRFS-XQNSMLJCSA-N -1 0 481.512 3.296 50 0 JGAARM O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Br)ccc1Br ZINC000003316125 194278891 /nfs/dbraw/zinc/27/88/91/194278891.db2.gz AIFHWZRDUTXXBE-CYBMUJFWSA-N -1 0 463.147 3.186 50 0 JGAARM Cc1cccc(-n2c(=O)c3ccccc3nc2SCC(=O)N2CCC(C(=O)[O-])CC2)c1C ZINC000003320282 194280631 /nfs/dbraw/zinc/28/06/31/194280631.db2.gz HGMTYGZTYWGABU-UHFFFAOYSA-N -1 0 451.548 3.418 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2)n1 ZINC000003315599 194278485 /nfs/dbraw/zinc/27/84/85/194278485.db2.gz GKGRADICQAGTLZ-AOMKIAJQSA-N -1 0 492.623 3.031 50 0 JGAARM COCCNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Br)ccc2Br)cc1 ZINC000003410408 194315316 /nfs/dbraw/zinc/31/53/16/194315316.db2.gz SMLOMBDCRNZXOP-UHFFFAOYSA-N -1 0 492.189 3.389 50 0 JGAARM CCOC(=O)c1sc([N-][C@](NC(=O)c2ccc(F)cc2)(C(=O)OC)C(F)(F)F)nc1C ZINC000003629127 194343523 /nfs/dbraw/zinc/34/35/23/194343523.db2.gz CCMJFDJFKUNXCX-QGZVFWFLSA-N -1 0 463.409 3.041 50 0 JGAARM CC(=O)Nc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000003961475 194367785 /nfs/dbraw/zinc/36/77/85/194367785.db2.gz UDBDQWFXTYJABA-FCHUYYIVSA-N -1 0 490.468 3.119 50 0 JGAARM O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O ZINC000004179405 194383291 /nfs/dbraw/zinc/38/32/91/194383291.db2.gz SCVSXKMOKLNYDQ-UHFFFAOYSA-N -1 0 489.827 3.098 50 0 JGAARM Cc1c2oc3c(c2cc2c(C)c(CC(=O)N[C@@H](C)C(=O)NCCCC(=O)[O-])c(=O)oc12)CCCC3 ZINC000009129041 194557964 /nfs/dbraw/zinc/55/79/64/194557964.db2.gz MECTWQRXIMHTFI-HNNXBMFYSA-N -1 0 482.533 3.063 50 0 JGAARM CCOc1ccc(OCC)c([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c1 ZINC000009153197 194570628 /nfs/dbraw/zinc/57/06/28/194570628.db2.gz YFAJTMPSKBUHRH-UHFFFAOYSA-N -1 0 481.530 3.476 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)NC[C@H]3CCCO3)nc2c1 ZINC000009872212 195006813 /nfs/dbraw/zinc/00/68/13/195006813.db2.gz PJYDLPMPFRFYHI-CQSZACIVSA-N -1 0 477.564 3.025 50 0 JGAARM COC(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)cc1 ZINC000009956010 195036498 /nfs/dbraw/zinc/03/64/98/195036498.db2.gz ICWPRXMQBTVPNA-UHFFFAOYSA-N -1 0 454.504 3.213 50 0 JGAARM COc1cc(Br)c(S(=O)(=O)[N-]c2cccc(-c3nnc4n3CCC4)c2)cc1OC ZINC000012605036 195050234 /nfs/dbraw/zinc/05/02/34/195050234.db2.gz RGXQBZKDUYYLOO-UHFFFAOYSA-N -1 0 479.356 3.472 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000012891217 195172999 /nfs/dbraw/zinc/17/29/99/195172999.db2.gz LQSGRURSAZWYKP-BHVFFLMSSA-N -1 0 494.592 3.406 50 0 biogenic JGAARM COc1ccc([C@H](CC(=O)[O-])NC(=O)Cc2c(C)c3c(O)cc(C)cc3oc2=O)cc1OC ZINC000012891203 195173076 /nfs/dbraw/zinc/17/30/76/195173076.db2.gz NAGFCXNSVNTQHY-INIZCTEOSA-N -1 0 455.463 3.007 50 0 biogenic JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)NC(C)(C)C)c1 ZINC000012898510 195176306 /nfs/dbraw/zinc/17/63/06/195176306.db2.gz ZSWXBDXPIBMVJL-UHFFFAOYSA-N -1 0 467.975 3.136 50 0 JGAARM CC(=O)N1c2ccc(S(=O)(=O)N[C@H](CC(=O)[O-])c3ccc(OC(C)C)cc3)cc2C[C@@H]1C ZINC000020936198 195252841 /nfs/dbraw/zinc/25/28/41/195252841.db2.gz TTYKQZKUVRLTOG-YCRPNKLZSA-N -1 0 460.552 3.266 50 0 JGAARM CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000021713230 195320390 /nfs/dbraw/zinc/32/03/90/195320390.db2.gz RMAGSXNWVMPHFO-FQEVSTJZSA-N -1 0 489.594 3.026 50 0 JGAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CC1 ZINC000095545885 129907402 /nfs/dbraw/zinc/90/74/02/129907402.db2.gz UISPJXOSWIGLSF-UHFFFAOYSA-N -1 0 488.497 3.051 50 0 JGAARM CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008790158 519244391 /nfs/dbraw/zinc/24/43/91/519244391.db2.gz GASZDIULMREVBT-AZUAARDMSA-N -1 0 489.613 3.076 50 0 biogenic JGAARM CC(C)Oc1ccc(/C=C(/NC(=O)c2ccc(Br)o2)C(=O)NCCC(=O)[O-])cc1 ZINC000012382744 519778211 /nfs/dbraw/zinc/77/82/11/519778211.db2.gz UDZGJONNNGQTQZ-RVDMUPIBSA-N -1 0 465.300 3.191 50 0 JGAARM CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Br)c2)C1=O ZINC000006491889 520773607 /nfs/dbraw/zinc/77/36/07/520773607.db2.gz WDLIWYXDEMXHLY-VZUCSPMQSA-N -1 0 478.704 3.165 50 0 JGAARM CC1=C(C(=O)N2CCOCC2)[C@@H](c2c(F)cccc2F)NC(=O)N1c1cccc(C(=O)[O-])c1 ZINC000014247090 520794310 /nfs/dbraw/zinc/79/43/10/520794310.db2.gz UBBMOWQLMBCPIF-FQEVSTJZSA-N -1 0 457.433 3.067 50 0 JGAARM CCOc1ccccc1[N-]S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC ZINC000033123227 521554226 /nfs/dbraw/zinc/55/42/26/521554226.db2.gz ZYFTUWUCZNVASI-UHFFFAOYSA-N -1 0 484.534 3.439 50 0 JGAARM CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1 ZINC000008606745 521787448 /nfs/dbraw/zinc/78/74/48/521787448.db2.gz IWNJOTAJMYNDJI-UHFFFAOYSA-N -1 0 450.933 3.085 50 0 JGAARM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2cccc(-c3nnc4n3CCCCC4)c2)c1 ZINC000016098595 521982582 /nfs/dbraw/zinc/98/25/82/521982582.db2.gz WZYIJFOJWVLEOE-UHFFFAOYSA-N -1 0 484.534 3.046 50 0 JGAARM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2-n2cccn2)c1 ZINC000014870952 521983475 /nfs/dbraw/zinc/98/34/75/521983475.db2.gz KBIBQUDLGIBDCS-UHFFFAOYSA-N -1 0 483.424 3.265 50 0 JGAARM COC(=O)c1cccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCC3)c2)c1 ZINC000033307588 522242678 /nfs/dbraw/zinc/24/26/78/522242678.db2.gz HJANINJBYIFGTQ-UHFFFAOYSA-N -1 0 488.591 3.130 50 0 JGAARM CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(Br)cc2Cl)ccc1C ZINC000012525839 522273396 /nfs/dbraw/zinc/27/33/96/522273396.db2.gz RPTUVIZQEZCZED-UHFFFAOYSA-N -1 0 453.767 3.120 50 0 JGAARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3ccc(F)cc3)c1)NC(=O)CCC2=O ZINC000033276723 522707184 /nfs/dbraw/zinc/70/71/84/522707184.db2.gz BDNLYCNLKCEJIR-UHFFFAOYSA-N -1 0 472.498 3.434 50 0 JGAARM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000072191520 523227477 /nfs/dbraw/zinc/22/74/77/523227477.db2.gz UDWXJZHLNOIRLJ-OAHLLOKOSA-N -1 0 497.577 3.156 50 0 JGAARM COCCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2)CCC1 ZINC000033277520 523314673 /nfs/dbraw/zinc/31/46/73/523314673.db2.gz GNOAENLFDVGGJZ-UHFFFAOYSA-N -1 0 462.568 3.079 50 0 JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCC3)o2)cs1 ZINC000065098851 524246529 /nfs/dbraw/zinc/24/65/29/524246529.db2.gz GGUXTYDWNNZZMJ-UHFFFAOYSA-N -1 0 468.944 3.497 50 0 JGAARM Cc1cc(C)cc(S(=O)(=O)[N-]c2cc3c(cc2Oc2ccccc2)n(C)c(=O)c(=O)n3C)c1 ZINC000033265752 524457489 /nfs/dbraw/zinc/45/74/89/524457489.db2.gz UROAOGYVKVLDFP-UHFFFAOYSA-N -1 0 465.531 3.447 50 0 JGAARM Cc1cccc(CSc2nnc([N-]C(=O)c3nc(S(C)(=O)=O)ncc3Cl)s2)c1 ZINC000016751851 524464215 /nfs/dbraw/zinc/46/42/15/524464215.db2.gz RYNFJRZEXJNYGP-UHFFFAOYSA-N -1 0 455.974 3.238 50 0 JGAARM COc1ccccc1N1CCN2c3ccccc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@@H]2C1 ZINC000036056362 524565080 /nfs/dbraw/zinc/56/50/80/524565080.db2.gz YMTIQFMEWFUSFL-RBJSKKJNSA-N -1 0 482.540 3.216 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1 ZINC000012508022 524646421 /nfs/dbraw/zinc/64/64/21/524646421.db2.gz BFGOSSNHLZDLKY-KRWDZBQOSA-N -1 0 454.504 3.066 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCC2)cc1I ZINC000016424927 525090104 /nfs/dbraw/zinc/09/01/04/525090104.db2.gz DNBZQSBBBMYRIY-UHFFFAOYSA-N -1 0 486.331 3.337 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)c2)no1 ZINC000020024856 525290515 /nfs/dbraw/zinc/29/05/15/525290515.db2.gz FKRVUBZULWHGBC-MRXNPFEDSA-N -1 0 469.519 3.309 50 0 JGAARM Cc1cc(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)cc(=O)oc2c1 ZINC000002130334 525378648 /nfs/dbraw/zinc/37/86/48/525378648.db2.gz RECFGSCXLBEPBT-LIRRHRJNSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)ccc1Br ZINC000014870503 525424126 /nfs/dbraw/zinc/42/41/26/525424126.db2.gz ZNPBUNDDZAELIN-AWEZNQCLSA-N -1 0 453.358 3.467 50 0 JGAARM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)ccc1Br ZINC000014870505 525424539 /nfs/dbraw/zinc/42/45/39/525424539.db2.gz ZNPBUNDDZAELIN-CQSZACIVSA-N -1 0 453.358 3.467 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCC[C@@H]2C)c(C)c1NS(C)(=O)=O ZINC000012447433 525614921 /nfs/dbraw/zinc/61/49/21/525614921.db2.gz ZWZCEEPIIWBSSS-INIZCTEOSA-N -1 0 479.624 3.490 50 0 JGAARM Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002091508 525880900 /nfs/dbraw/zinc/88/09/00/525880900.db2.gz MYRTWMRQFUVQHY-NRFANRHFSA-N -1 0 460.486 3.262 50 0 biogenic JGAARM Cc1c(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002116884 525880988 /nfs/dbraw/zinc/88/09/88/525880988.db2.gz RVIRQPJKWQYQAZ-IBGZPJMESA-N -1 0 455.894 3.434 50 0 biogenic JGAARM C[C@H](Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002129308 525939971 /nfs/dbraw/zinc/93/99/71/525939971.db2.gz KNPWQDOOEQHNJO-PSLXWICFSA-N -1 0 490.512 3.438 50 0 biogenic JGAARM C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002133096 525940808 /nfs/dbraw/zinc/94/08/08/525940808.db2.gz YSCZAEFCEHFIGZ-XMHCIUCPSA-N -1 0 476.485 3.048 50 0 biogenic JGAARM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)cn2CC(=O)N2CCOCC2)n1 ZINC000033307883 526301276 /nfs/dbraw/zinc/30/12/76/526301276.db2.gz XLGPBBWOYPUYRJ-UHFFFAOYSA-N -1 0 480.999 3.233 50 0 JGAARM O=C([O-])c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2)c1 ZINC000072191504 526390910 /nfs/dbraw/zinc/39/09/10/526390910.db2.gz DGBOXOSTTAGEFR-UHFFFAOYSA-N -1 0 477.502 3.219 50 0 JGAARM O=C(NCCc1c[nH]cn1)c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000012323743 526453139 /nfs/dbraw/zinc/45/31/39/526453139.db2.gz IFSYHYNPKHZCTM-UHFFFAOYSA-N -1 0 461.956 3.446 50 0 JGAARM O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000016830286 526858320 /nfs/dbraw/zinc/85/83/20/526858320.db2.gz UBRATGABLIAXPH-NRFANRHFSA-N -1 0 471.604 3.352 50 0 JGAARM Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000022627390 527206252 /nfs/dbraw/zinc/20/62/52/527206252.db2.gz XSRXOGBCLDADMQ-KRWDZBQOSA-N -1 0 459.478 3.223 50 0 JGAARM O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000016447888 527409166 /nfs/dbraw/zinc/40/91/66/527409166.db2.gz ZYQREBWMQATEIR-UHFFFAOYSA-N -1 0 465.531 3.212 50 0 JGAARM O=C(Nc1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2ccccc2C(F)(F)F)s1 ZINC000064991757 527422957 /nfs/dbraw/zinc/42/29/57/527422957.db2.gz BHHUDFBNUWVPKT-UHFFFAOYSA-N -1 0 460.434 3.427 50 0 JGAARM O=C([O-])CCn1cc([C@@H](C(=O)[O-])[NH+]2CCN(c3ccccn3)CC2)c2ccc(Br)cc21 ZINC000036358942 527603674 /nfs/dbraw/zinc/60/36/74/527603674.db2.gz PZSFEIYOIKIJFR-NRFANRHFSA-N -1 0 487.354 3.221 50 0 JGAARM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)[O-])C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000096113661 536888315 /nfs/dbraw/zinc/88/83/15/536888315.db2.gz JZDLAUSYEAFGDD-MBSDFSHPSA-N -1 0 484.549 3.384 50 0 biogenic JGAARM O=C([O-])c1sc(Br)c(I)c1I ZINC000008431180 554584102 /nfs/dbraw/zinc/58/41/02/554584102.db2.gz GMTPVZPIKMYHFG-UHFFFAOYSA-N -1 0 458.840 3.418 50 0 JGAARM COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(I)c1OCC(=O)[O-] ZINC000000671304 553745291 /nfs/dbraw/zinc/74/52/91/553745291.db2.gz STLIHCSWUZWWBI-RIYZIHGNSA-N -1 0 479.226 3.108 50 0 JGAARM CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C(=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000000849904 553798034 /nfs/dbraw/zinc/79/80/34/553798034.db2.gz QHGPNFAAHQSQPI-FPAXGFGJSA-N -1 0 453.450 3.247 50 0 JGAARM CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])ccc1Br ZINC000000859479 553801606 /nfs/dbraw/zinc/80/16/06/553801606.db2.gz VNOMZKMKBNFCMC-UHFFFAOYSA-N -1 0 455.330 3.430 50 0 in-vivo JGAARM Cc1cccc(NC(=O)COc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(O)cc4)C3=O)cc2)c1 ZINC000001098739 553906959 /nfs/dbraw/zinc/90/69/59/553906959.db2.gz JTTIPOFHGZQJSI-HMAPJEAMSA-N -1 0 471.469 3.385 50 0 JGAARM CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(Cl)cc12 ZINC000002128675 554059271 /nfs/dbraw/zinc/05/92/71/554059271.db2.gz MDDVQSBMYABQHX-IBGZPJMESA-N -1 0 484.892 3.387 50 0 biogenic JGAARM C[C@@H](Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002129312 554059586 /nfs/dbraw/zinc/05/95/86/554059586.db2.gz KNPWQDOOEQHNJO-QKFKETGDSA-N -1 0 490.512 3.438 50 0 biogenic JGAARM Cc1c(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002131248 554060219 /nfs/dbraw/zinc/06/02/19/554060219.db2.gz QDRDQVQELXPBPP-PEBXRYMYSA-N -1 0 490.512 3.356 50 0 biogenic JGAARM Cc1cc(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)c(C)c(=O)oc2c1 ZINC000002131650 554060566 /nfs/dbraw/zinc/06/05/66/554060566.db2.gz MMKYMEZOBIWZRU-YWZLYKJASA-N -1 0 478.501 3.485 50 0 biogenic JGAARM Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])cc2oc1=O ZINC000002133055 554060947 /nfs/dbraw/zinc/06/09/47/554060947.db2.gz QUHKWINMBGJWEO-LHSJRXKWSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1C ZINC000002146170 554066387 /nfs/dbraw/zinc/06/63/87/554066387.db2.gz CKBKCLOQUVEIAS-LBPRGKRZSA-N -1 0 473.942 3.389 50 0 JGAARM CN1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000002407300 554189437 /nfs/dbraw/zinc/18/94/37/554189437.db2.gz DDCMALYZBBSRMI-UHFFFAOYSA-N -1 0 452.367 3.489 50 0 JGAARM COc1cc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc(OC)c1OC ZINC000002853952 554381758 /nfs/dbraw/zinc/38/17/58/554381758.db2.gz HDEIMOOPBMIRRG-UHFFFAOYSA-N -1 0 475.552 3.112 50 0 JGAARM COC(=O)c1ccccc1NC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000002858245 554384645 /nfs/dbraw/zinc/38/46/45/554384645.db2.gz VOPWETFEVRLUBC-UHFFFAOYSA-N -1 0 453.476 3.236 50 0 JGAARM O=C(CCCCCn1c(=S)[n-]c2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2 ZINC000002974400 554414960 /nfs/dbraw/zinc/41/49/60/554414960.db2.gz KQZADEHRMCFWEV-UHFFFAOYSA-N -1 0 469.519 3.393 50 0 JGAARM COc1ccc(C(N)=O)cc1NC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccccc1)c2=O ZINC000003631063 554467606 /nfs/dbraw/zinc/46/76/06/554467606.db2.gz PROHFSHEINELAF-UHFFFAOYSA-N -1 0 460.515 3.467 50 0 JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccs3)cc2)s1 ZINC000006088684 554503427 /nfs/dbraw/zinc/50/34/27/554503427.db2.gz WTPRTNHBCHQUHY-JXMROGBWSA-N -1 0 479.634 3.489 50 0 JGAARM CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2C)cc1 ZINC000006599815 554554831 /nfs/dbraw/zinc/55/48/31/554554831.db2.gz JWWJAMUOUDGKDR-KRWDZBQOSA-N -1 0 455.492 3.152 50 0 JGAARM COC(=O)CCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000008385001 554568047 /nfs/dbraw/zinc/56/80/47/554568047.db2.gz AWYZXAOYXJECII-SFHVURJKSA-N -1 0 469.519 3.298 50 0 JGAARM Cc1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CO3)c1 ZINC000008783513 554680284 /nfs/dbraw/zinc/68/02/84/554680284.db2.gz JSSVELGWNBLWQC-UHFFFAOYSA-N -1 0 451.504 3.403 50 0 JGAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@@H](C(=O)NCCCC(=O)[O-])C(C)C)oc1c3CCCC1 ZINC000008791806 554685183 /nfs/dbraw/zinc/68/51/83/554685183.db2.gz SDBAOWNEXKENLL-RUZDIDTESA-N -1 0 496.560 3.391 50 0 biogenic JGAARM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000008815765 554697403 /nfs/dbraw/zinc/69/74/03/554697403.db2.gz FNNZNPUFAGYJID-SGEFVQMOSA-N -1 0 474.466 3.361 50 0 JGAARM Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)n[nH]2)c1 ZINC000008845553 554743109 /nfs/dbraw/zinc/74/31/09/554743109.db2.gz MJDBSOZMRHAQFK-UHFFFAOYSA-N -1 0 464.507 3.242 50 0 JGAARM Cc1c(CCC(=O)[O-])n2ccccc2c1C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000008850706 554747941 /nfs/dbraw/zinc/74/79/41/554747941.db2.gz UFMQIRPRTSEEIJ-IAGOWNOFSA-N -1 0 484.574 3.294 50 0 JGAARM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2nnc(SCc3ccccc3F)s2)n1 ZINC000008868080 554761710 /nfs/dbraw/zinc/76/17/10/554761710.db2.gz QCOQUVNRCGXDNT-UHFFFAOYSA-N -1 0 473.964 3.459 50 0 JGAARM CC1(C)CCc2c(cc(OCC(=O)N3CCC[C@H]3C(=O)[O-])c3c4c(c(=O)oc23)CCCC4)O1 ZINC000008878189 554773841 /nfs/dbraw/zinc/77/38/41/554773841.db2.gz LOANKDLVQKMYIN-KRWDZBQOSA-N -1 0 455.507 3.230 50 0 biogenic JGAARM CCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009045403 554870068 /nfs/dbraw/zinc/87/00/68/554870068.db2.gz FTVJLXVQWDQOOG-NHCUHLMSSA-N -1 0 462.506 3.127 50 0 JGAARM O=C1C[C@@H](Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C(=O)N1c1cccc(Cl)c1 ZINC000009056194 554874317 /nfs/dbraw/zinc/87/43/17/554874317.db2.gz PNFNQBIMRLNTGN-MRXNPFEDSA-N -1 0 462.940 3.341 50 0 JGAARM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O ZINC000009075850 554886931 /nfs/dbraw/zinc/88/69/31/554886931.db2.gz RMGGVRKIYNZARK-BDTNDASRSA-N -1 0 460.442 3.150 50 0 JGAARM COc1ccc(CCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000009128231 554924820 /nfs/dbraw/zinc/92/48/20/554924820.db2.gz FNIRCDUUEXZJQQ-UHFFFAOYSA-N -1 0 467.547 3.427 50 0 JGAARM CC(=O)N1N/C(=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)C[C@@H]1c1ccc(Cl)cc1 ZINC000009129469 554927759 /nfs/dbraw/zinc/92/77/59/554927759.db2.gz DUHNPYHHEIKGNA-FXBHHXAOSA-N -1 0 459.289 3.328 50 0 JGAARM COc1cc([C@@H]2CC(=C3C(=O)[N-]C(=O)N(C)C3=O)Nc3ccccc3S2)cc(OC)c1OC ZINC000009129985 554928785 /nfs/dbraw/zinc/92/87/85/554928785.db2.gz FXLPANUXDWPYHL-OWBBTNHHSA-N -1 0 469.519 3.324 50 0 JGAARM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000009138251 554933354 /nfs/dbraw/zinc/93/33/54/554933354.db2.gz XYLFYXQAWOLEKJ-SIBVEZHUSA-N -1 0 471.517 3.418 50 0 JGAARM CSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1 ZINC000009206971 554976114 /nfs/dbraw/zinc/97/61/14/554976114.db2.gz GQYIJZCGECWDBK-UHFFFAOYSA-N -1 0 455.974 3.238 50 0 JGAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1cccs1 ZINC000009218393 554987440 /nfs/dbraw/zinc/98/74/40/554987440.db2.gz FCLPZDRIPPAMST-UHFFFAOYSA-N -1 0 480.589 3.362 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1cc(C)cc(C)c1 ZINC000009226257 554999093 /nfs/dbraw/zinc/99/90/93/554999093.db2.gz NEWICNNCTVFETP-UHFFFAOYSA-N -1 0 451.504 3.304 50 0 JGAARM CCOC(=O)c1cc([N-]S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc(C(=O)OCC)c1 ZINC000009282877 555053050 /nfs/dbraw/zinc/05/30/50/555053050.db2.gz WLGKBUMQGKFQLR-AOMKIAJQSA-N -1 0 451.541 3.177 50 0 JGAARM COc1ccc(NS(=O)(=O)c2cccc(C(=O)n3cc(C(=O)c4ccccc4[O-])cn3)c2)cc1 ZINC000009283198 555053813 /nfs/dbraw/zinc/05/38/13/555053813.db2.gz BJASAHXITUZRBA-UHFFFAOYSA-N -1 0 477.498 3.318 50 0 JGAARM CC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)NCCC(=O)[O-] ZINC000009476612 555257619 /nfs/dbraw/zinc/25/76/19/555257619.db2.gz RNASMXCXPMFLQV-HXUWFJFHSA-N -1 0 498.576 3.158 50 0 JGAARM CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC000009507005 555290630 /nfs/dbraw/zinc/29/06/30/555290630.db2.gz LZSMNCBBZKXYEI-UHFFFAOYSA-N -1 0 499.570 3.470 50 0 JGAARM CCCC[C@H](Sc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)s1)C(=O)[O-] ZINC000009517933 555311318 /nfs/dbraw/zinc/31/13/18/555311318.db2.gz DMXMBNKKXYPHBS-WFASDCNBSA-N -1 0 464.569 3.274 50 0 JGAARM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000009526097 555319900 /nfs/dbraw/zinc/31/99/00/555319900.db2.gz BSMVPKRXWVUYPN-UHFFFAOYSA-N -1 0 457.346 3.025 50 0 JGAARM C[C@@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)CC1=Nc2ccccc2S(=O)(=O)[N-]1 ZINC000009529603 555323849 /nfs/dbraw/zinc/32/38/49/555323849.db2.gz UIDBYBVBKCZRSC-MRXNPFEDSA-N -1 0 460.987 3.427 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000009550279 555348834 /nfs/dbraw/zinc/34/88/34/555348834.db2.gz ITUIYVBKWQHUON-NRFANRHFSA-N -1 0 489.981 3.422 50 0 JGAARM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc(-c2ccc(S(C)(=O)=O)nn2)c1 ZINC000009572688 555369735 /nfs/dbraw/zinc/36/97/35/555369735.db2.gz VAAHNXJCJSAAQF-UHFFFAOYSA-N -1 0 453.929 3.010 50 0 JGAARM COc1cc2c(cc1OC)[C@H](CC(=O)[O-])N(S(=O)(=O)c1ccc(Br)cc1)CC2 ZINC000013360670 555386340 /nfs/dbraw/zinc/38/63/40/555386340.db2.gz IYFKTFGSFNLQAY-INIZCTEOSA-N -1 0 470.341 3.229 50 0 JGAARM O=C(NCc1cccnc1)c1c(=O)[nH]c2c(Br)cc(Br)cc2c1[O-] ZINC000009580715 555386520 /nfs/dbraw/zinc/38/65/20/555386520.db2.gz ACHBEKURQAOTIX-UHFFFAOYSA-N -1 0 453.090 3.496 50 0 JGAARM COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)N3CCO[C@H](C)C3)ccc2C)cc1Cl ZINC000009584158 555392803 /nfs/dbraw/zinc/39/28/03/555392803.db2.gz QVKNHAYMUFOHOM-CQSZACIVSA-N -1 0 468.959 3.327 50 0 JGAARM CC(C)c1nnc(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])n1Cc1ccco1 ZINC000013408089 555396904 /nfs/dbraw/zinc/39/69/04/555396904.db2.gz VXJFAUZIHIVCFK-IBGZPJMESA-N -1 0 467.551 3.428 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc(Cl)cc1 ZINC000009674670 555399889 /nfs/dbraw/zinc/39/98/89/555399889.db2.gz FFBOPQAHSBOHAJ-CVEARBPZSA-N -1 0 462.691 3.034 50 0 JGAARM CCc1cccc(C)c1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(Cl)c3)c(=O)c1=2 ZINC000009675075 555400160 /nfs/dbraw/zinc/40/01/60/555400160.db2.gz HMPPVNWBTLSFMB-WOJBJXKFSA-N -1 0 455.902 3.151 50 0 JGAARM 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O=C([O-])/C=C\C(=O)N1CCN(c2nc3ccc(Br)cc3c(-c3ccccc3)n2)CC1 ZINC000013596917 555529394 /nfs/dbraw/zinc/52/93/94/555529394.db2.gz NIMDZQMFRBMHIH-HJWRWDBZSA-N -1 0 467.323 3.349 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3s2)cc1 ZINC000013687580 555580894 /nfs/dbraw/zinc/58/08/94/555580894.db2.gz BWEZQHQZZPVHAQ-UHFFFAOYSA-N -1 0 489.575 3.085 50 0 JGAARM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)ccc1OCC(=O)[O-] ZINC000010059756 555610534 /nfs/dbraw/zinc/61/05/34/555610534.db2.gz WYLGXOHIDMWHIT-RQZCQDPDSA-N -1 0 476.894 3.487 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000020275065 555749611 /nfs/dbraw/zinc/74/96/11/555749611.db2.gz NZKGZKJAIHYNKY-UHFFFAOYSA-N -1 0 478.548 3.314 50 0 JGAARM CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(F)cc2F)NC(=O)N1c1cccc(C(=O)[O-])c1 ZINC000014247172 555750830 /nfs/dbraw/zinc/75/08/30/555750830.db2.gz MZUZIEMVPNWLDB-HXUWFJFHSA-N -1 0 457.433 3.067 50 0 JGAARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1 ZINC000011332345 555773176 /nfs/dbraw/zinc/77/31/76/555773176.db2.gz YAWNNKFUHSIWLZ-UHFFFAOYSA-N -1 0 493.541 3.246 50 0 JGAARM CCC(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000020332402 555777236 /nfs/dbraw/zinc/77/72/36/555777236.db2.gz KEUWLXKNMUESDL-WDWWVRLLSA-N -1 0 474.517 3.097 50 0 JGAARM O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)Nc1ccccc1 ZINC000020355887 555784969 /nfs/dbraw/zinc/78/49/69/555784969.db2.gz HQYHBNJJZRZUKY-UHFFFAOYSA-N -1 0 480.365 3.096 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21 ZINC000020550035 555806983 /nfs/dbraw/zinc/80/69/83/555806983.db2.gz BHOPTXQDKWCXCT-FJXSJIKYSA-N -1 0 454.320 3.494 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1ccc(F)cc1C ZINC000020574795 555829522 /nfs/dbraw/zinc/82/95/22/555829522.db2.gz QWFFNGUFYLQTAX-UHFFFAOYSA-N -1 0 455.467 3.135 50 0 JGAARM 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COc1ccc(CC2C(=O)N=C(SCC(=O)Nc3nc4ccccc4s3)N=C2[O-])cc1 ZINC000015723223 555958082 /nfs/dbraw/zinc/95/80/82/555958082.db2.gz AUQQHYUMJFTWJI-UHFFFAOYSA-N -1 0 454.533 3.415 50 0 JGAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCC(=O)N1CCN(c3ccccc3F)CC1)c2=O ZINC000012415907 555977352 /nfs/dbraw/zinc/97/73/52/555977352.db2.gz FFIOTSHXXIPCCD-UHFFFAOYSA-N -1 0 484.553 3.114 50 0 JGAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)N1CCN(c3cc(C)ccc3C)CC1)c2=O ZINC000012415884 555977370 /nfs/dbraw/zinc/97/73/70/555977370.db2.gz BJGMCFDJUTUCSX-UHFFFAOYSA-N -1 0 480.590 3.201 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000023126619 556015763 /nfs/dbraw/zinc/01/57/63/556015763.db2.gz ILQAEHWRLRLTEX-MOPGFXCFSA-N -1 0 493.321 3.481 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2OCC(F)(F)F)cc1 ZINC000012541950 556016747 /nfs/dbraw/zinc/01/67/47/556016747.db2.gz WIFXHDXCNYOJII-UHFFFAOYSA-N -1 0 466.503 3.459 50 0 JGAARM 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ZINC000012561105 556053796 /nfs/dbraw/zinc/05/37/96/556053796.db2.gz KMVDXZDIGUPDLG-UHFFFAOYSA-N -1 0 453.314 3.385 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(N[C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)cc2)no1 ZINC000012583247 556080896 /nfs/dbraw/zinc/08/08/96/556080896.db2.gz RHXZMALEDHDORF-KRWDZBQOSA-N -1 0 460.899 3.181 50 0 JGAARM CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000015959606 556091826 /nfs/dbraw/zinc/09/18/26/556091826.db2.gz GASZDIULMREVBT-UYAOXDASSA-N -1 0 489.613 3.076 50 0 JGAARM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)[O-])c2ccccc2)CC1 ZINC000015969378 556095327 /nfs/dbraw/zinc/09/53/27/556095327.db2.gz CSEIMFYFORZMLJ-BOWFFMLLSA-N -1 0 489.613 3.400 50 0 JGAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)[O-])C(C)C)CC1 ZINC000012888147 556124581 /nfs/dbraw/zinc/12/45/81/556124581.db2.gz HVAOJBHJPLHDQB-GMNCBBECSA-N -1 0 469.623 3.074 50 0 JGAARM COc1cc(C(=O)[O-])c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(OC)c1OC 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COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4c(C)cc(C)cc4C)c=3c2=O)cc1Cl ZINC000101388731 569795828 /nfs/dbraw/zinc/79/58/28/569795828.db2.gz AHAJEFFIYAKPCJ-WOJBJXKFSA-N -1 0 455.902 3.206 50 0 JGAARM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@@H]1c1ccc(Cl)cc1 ZINC000101456073 569798227 /nfs/dbraw/zinc/79/82/27/569798227.db2.gz IDUGQVCUFIJJAN-LJQANCHMSA-N -1 0 452.898 3.199 50 0 JGAARM CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3[O-])=NN2C(=O)CC)cc1 ZINC000101764953 569803785 /nfs/dbraw/zinc/80/37/85/569803785.db2.gz SNDFYYQZHAUUHH-LJQANCHMSA-N -1 0 454.527 3.234 50 0 JGAARM COc1ccc(OC)c([C@H]2CC(c3c([O-])n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)c1 ZINC000101766310 569804801 /nfs/dbraw/zinc/80/48/01/569804801.db2.gz LRGLYBUBIWQEBY-LJQANCHMSA-N -1 0 453.520 3.165 50 0 JGAARM COc1ccc(NC(=O)c2cnn3c2N=C(C(=O)[O-])C[C@H]3c2ccc(F)cc2F)cc1OC ZINC000101835652 569805800 /nfs/dbraw/zinc/80/58/00/569805800.db2.gz AKEPXTCXWOGSIZ-KRWDZBQOSA-N -1 0 456.405 3.414 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4Br)no3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000101892999 569807445 /nfs/dbraw/zinc/80/74/45/569807445.db2.gz GRLQZFMPLMLICI-RTBURBONSA-N -1 0 493.321 3.481 50 0 JGAARM CC(C)Oc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1 ZINC000101892895 569807465 /nfs/dbraw/zinc/80/74/65/569807465.db2.gz NETKDBKXGQSCFZ-OALUTQOASA-N -1 0 468.420 3.295 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000101893485 569807593 /nfs/dbraw/zinc/80/75/93/569807593.db2.gz ACHHKCFVEHVWBT-CVEARBPZSA-N -1 0 460.347 3.388 50 0 JGAARM Cc1cc(N2C[C@@H](C(=O)Nc3cccc(Cn4[n-]c(=O)ccc4=O)c3)CC2=O)ccc1Br ZINC000040152456 569820137 /nfs/dbraw/zinc/82/01/37/569820137.db2.gz KBGCBVBOAHJVMF-INIZCTEOSA-N -1 0 497.349 3.060 50 0 JGAARM COc1ccc([C@@H]2CC(C(=O)[O-])=Nc3c(C(=O)Nc4ccc(OC)c(OC)c4)cnn32)cc1 ZINC000102810679 569824061 /nfs/dbraw/zinc/82/40/61/569824061.db2.gz KIVOSLIZZIPUPI-SFHVURJKSA-N -1 0 450.451 3.145 50 0 JGAARM CCOC(=O)c1cccc([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)c1 ZINC000040450196 569828121 /nfs/dbraw/zinc/82/81/21/569828121.db2.gz WEWYOCSYWAKGGA-UHFFFAOYSA-N -1 0 467.341 3.336 50 0 JGAARM O=C(CSc1ncc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[n-]1)NCc1cccs1 ZINC000046016316 569842208 /nfs/dbraw/zinc/84/22/08/569842208.db2.gz IIQIGTUDPOMWFH-UHFFFAOYSA-N -1 0 489.522 3.092 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(SC)c5)c(=O)c3=4)n2)cc1OC ZINC000049002776 569846870 /nfs/dbraw/zinc/84/68/70/569846870.db2.gz LNWKSTQBJOVJHF-WOJBJXKFSA-N -1 0 494.533 3.359 50 0 JGAARM CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)[C@@H](C)CC)ccc1Oc1c(C)c(C(=O)[O-])nn1C ZINC000106887945 569855859 /nfs/dbraw/zinc/85/58/59/569855859.db2.gz JFURUEZMQLTHBC-STQMWFEESA-N -1 0 466.560 3.280 50 0 JGAARM O=C([O-])C=CC(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000112297964 569861284 /nfs/dbraw/zinc/86/12/84/569861284.db2.gz ACZBQSINCNYLMH-ZNFPLGDCSA-N -1 0 475.320 3.453 50 0 JGAARM COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000230007207 570043450 /nfs/dbraw/zinc/04/34/50/570043450.db2.gz WASNZCDMELQKKI-YTFSRNRJSA-N -1 0 474.469 3.239 50 0 JGAARM COc1cc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)cc(Br)c1OCC(=O)[O-] ZINC000252666554 570091004 /nfs/dbraw/zinc/09/10/04/570091004.db2.gz BWKAGGOSQNNJRO-UHFFFAOYSA-N -1 0 489.347 3.308 50 0 JGAARM CCOc1cc(C=c2sc3nc4c(cccc4C)n3c2=O)cc(Br)c1OCC(=O)[O-] ZINC000252672541 570092904 /nfs/dbraw/zinc/09/29/04/570092904.db2.gz QEXXFWNUCWJQKH-UHFFFAOYSA-N -1 0 489.347 3.390 50 0 JGAARM CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252693133 570094406 /nfs/dbraw/zinc/09/44/06/570094406.db2.gz AWHFYSBANOKGMC-VJANTYMQSA-N -1 0 469.623 3.074 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1 ZINC000252693355 570094583 /nfs/dbraw/zinc/09/45/83/570094583.db2.gz CVOFDPZGYMOTGP-NNIGNNQHSA-N -1 0 469.623 3.074 50 0 JGAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)CC1 ZINC000252694067 570094698 /nfs/dbraw/zinc/09/46/98/570094698.db2.gz HVAOJBHJPLHDQB-VJANTYMQSA-N -1 0 469.623 3.074 50 0 JGAARM CC(=O)c1c([O-])c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1cc2cccc3c2n(c1=O)CC3 ZINC000253398804 570096234 /nfs/dbraw/zinc/09/62/34/570096234.db2.gz CHVMUBOQGZQHIO-HNNXBMFYSA-N -1 0 457.438 3.322 50 0 JGAARM COc1cc(NC(=O)COc2ccc(I)cc2)c(C(=O)[O-])cc1OC ZINC000001074635 194017685 /nfs/dbraw/zinc/01/76/85/194017685.db2.gz FATJGSQDSMNGRL-UHFFFAOYSA-N -1 0 457.220 3.024 50 0 JGAARM CCOc1nc(NC(=O)[N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)nc(-c2ccccc2)n1 ZINC000001075214 194017885 /nfs/dbraw/zinc/01/78/85/194017885.db2.gz SKBAMYLEOORQQT-UHFFFAOYSA-N -1 0 483.428 3.346 50 0 JGAARM CCOC(=O)c1ccc(NC(=O)[C@@H](C)SC2=NC(=O)C(Cc3ccccc3)C([O-])=N2)cc1 ZINC000001122645 194034599 /nfs/dbraw/zinc/03/45/99/194034599.db2.gz WUTSYXUSWFUBDN-CQSZACIVSA-N -1 0 453.520 3.362 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccc(I)c1 ZINC000001147231 194048705 /nfs/dbraw/zinc/04/87/05/194048705.db2.gz NEIWEGXJSBVKBS-UHFFFAOYSA-N -1 0 480.287 3.134 50 0 JGAARM COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCc1ccccc1 ZINC000001190789 194065961 /nfs/dbraw/zinc/06/59/61/194065961.db2.gz AOMXPQZVESMNPM-RIYZIHGNSA-N -1 0 450.232 3.059 50 0 JGAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 ZINC000001792720 194141330 /nfs/dbraw/zinc/14/13/30/194141330.db2.gz ZLYBHBDCZSXJIR-UHFFFAOYSA-N -1 0 454.346 3.489 50 0 JGAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000001795200 194141554 /nfs/dbraw/zinc/14/15/54/194141554.db2.gz JSVHWXVUMIPLGM-UHFFFAOYSA-N -1 0 454.346 3.489 50 0 JGAARM Cc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002134672 194157350 /nfs/dbraw/zinc/15/73/50/194157350.db2.gz XSOZSNCTPXARBQ-XOBRGWDASA-N -1 0 464.474 3.176 50 0 biogenic JGAARM CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1 ZINC000002891150 194167663 /nfs/dbraw/zinc/16/76/63/194167663.db2.gz RUWWXQSQOVMHTO-UHFFFAOYSA-N -1 0 464.960 3.475 50 0 JGAARM O=C([O-])CCCn1c(=O)c2sccc2nc1SCc1cc(=O)n2cc(Cl)ccc2n1 ZINC000002925407 194171447 /nfs/dbraw/zinc/17/14/47/194171447.db2.gz BKSQIBAEBMNMDO-UHFFFAOYSA-N -1 0 462.940 3.276 50 0 JGAARM O=C([O-])c1ccc(Cn2c(=O)c3sccc3nc2SCC(=O)Nc2nccs2)cc1 ZINC000002932485 194173732 /nfs/dbraw/zinc/17/37/32/194173732.db2.gz GGWSWUGHISJDON-UHFFFAOYSA-N -1 0 458.546 3.392 50 0 JGAARM CCOc1cc2[n-]c(=S)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2cc1OCC ZINC000003010323 194203844 /nfs/dbraw/zinc/20/38/44/194203844.db2.gz HTJQALIICCAGGM-UHFFFAOYSA-N -1 0 471.535 3.292 50 0 JGAARM CC(C)[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21 ZINC000004176486 194382978 /nfs/dbraw/zinc/38/29/78/194382978.db2.gz BHOPTXQDKWCXCT-VJSAIMCRSA-N -1 0 454.320 3.494 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000005822376 194407625 /nfs/dbraw/zinc/40/76/25/194407625.db2.gz BHTRKEVKTKCXOH-BJLOMENOSA-N -1 0 499.714 3.397 50 0 endogenous,in-man JGAARM COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSC1=NC(=O)C(Cc3ccccc3)C([O-])=N1)CC2 ZINC000009033524 194507548 /nfs/dbraw/zinc/50/75/48/194507548.db2.gz RBJUUDFZNRIDMB-HNNXBMFYSA-N -1 0 481.574 3.322 50 0 biogenic JGAARM COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc([O-])cc(=O)n1-c1ccc(F)cc1)CC2 ZINC000009033905 194507819 /nfs/dbraw/zinc/50/78/19/194507819.db2.gz RIVJLKPTTGLRGR-AWEZNQCLSA-N -1 0 485.537 3.332 50 0 biogenic JGAARM O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(-c2ccno2)cc1 ZINC000009153277 194570955 /nfs/dbraw/zinc/57/09/55/194570955.db2.gz KMERAIXQYQVGJJ-UHFFFAOYSA-N -1 0 478.461 3.473 50 0 JGAARM O=C([O-])c1ccc(NC(=O)CSc2nnc(CN3CCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009222681 194607888 /nfs/dbraw/zinc/60/78/88/194607888.db2.gz DPKGUMKTFMIEMT-UHFFFAOYSA-N -1 0 455.515 3.431 50 0 JGAARM CCc1cc2c(cc1OCC(=O)N[C@@H](C(=O)[O-])C(C)C)occ(-c1nncn1-c1ccccc1)c2=O ZINC000009616281 194823904 /nfs/dbraw/zinc/82/39/04/194823904.db2.gz SFDIGSAMMHXHMD-HSZRJFAPSA-N -1 0 490.516 3.207 50 0 JGAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C(C)C)cc4)c(=O)c2=3)cc1Cl ZINC000009837333 194987793 /nfs/dbraw/zinc/98/77/93/194987793.db2.gz ZEHUSZRVNVBJSK-VQTJNVASSA-N -1 0 455.902 3.404 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012883118 195169539 /nfs/dbraw/zinc/16/95/39/195169539.db2.gz MLZGWLQDDLMNDO-HBFSDRIKSA-N -1 0 489.613 3.076 50 0 biogenic JGAARM CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)[O-] ZINC000012889557 195172207 /nfs/dbraw/zinc/17/22/07/195172207.db2.gz JPWNMAPTZSNOOF-HGTXRNARSA-N -1 0 489.638 3.181 50 0 biogenic JGAARM CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)[O-] ZINC000012890239 195172497 /nfs/dbraw/zinc/17/24/97/195172497.db2.gz LSCLRBHBXHQEAW-NNWRFLSQSA-N -1 0 480.565 3.016 50 0 biogenic JGAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC2(C(=O)[O-])CCCCC2)CC1 ZINC000012865305 195161168 /nfs/dbraw/zinc/16/11/68/195161168.db2.gz DDWBODOJXTXVPY-WMZOPIPTSA-N -1 0 467.607 3.068 50 0 biogenic JGAARM Cc1cccc(N2CCN(C(=O)CC[C@@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)C[C@@H]2C)c1 ZINC000020642629 195193849 /nfs/dbraw/zinc/19/38/49/195193849.db2.gz FTMPTGJZCNRJMY-UWJYYQICSA-N -1 0 461.591 3.180 50 0 JGAARM O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000020737410 195213634 /nfs/dbraw/zinc/21/36/34/195213634.db2.gz SKVILEPKTYOTCY-LJQANCHMSA-N -1 0 478.368 3.063 50 0 JGAARM COc1cc2c(cc1OC)[C@H](CC(=O)[O-])N(CC(=O)Nc1ccc(Br)cc1)CC2 ZINC000021046001 195271538 /nfs/dbraw/zinc/27/15/38/195271538.db2.gz OYCFXEAEKUJPGM-KRWDZBQOSA-N -1 0 463.328 3.479 50 0 JGAARM CCCS(=O)(=O)N1CCc2ccc(NC(=O)C[C@@H](CC(=O)[O-])c3cccs3)cc2C1 ZINC000096024602 129954067 /nfs/dbraw/zinc/95/40/67/129954067.db2.gz GFEKJYCGUDIWIX-INIZCTEOSA-N -1 0 450.582 3.433 50 0 JGAARM CCC(CC)C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2C)c(S(=O)(=O)NC2CC2)c1 ZINC000096317897 130062670 /nfs/dbraw/zinc/06/26/70/130062670.db2.gz SPKKFMIOCIPYFV-UHFFFAOYSA-N -1 0 464.544 3.034 50 0 JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)NC[C@H](C(C)C)N2CCOCC2)c1 ZINC000025327436 518154754 /nfs/dbraw/zinc/15/47/54/518154754.db2.gz SDPWRJMGHZFSQG-OAQYLSRUSA-N -1 0 496.029 3.236 50 0 JGAARM CC(=O)N1c2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)c(Br)cc2C[C@@H]1C ZINC000040450688 519639005 /nfs/dbraw/zinc/63/90/05/519639005.db2.gz SNOGPFOYQPQAIC-NSHDSACASA-N -1 0 467.341 3.319 50 0 JGAARM CCCCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2o1 ZINC000016715748 520638802 /nfs/dbraw/zinc/63/88/02/520638802.db2.gz VAUKZIGVXJLYEO-UHFFFAOYSA-N -1 0 492.579 3.355 50 0 JGAARM CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])C1 ZINC000033253416 521120910 /nfs/dbraw/zinc/12/09/10/521120910.db2.gz XMFMIYVSKUWWDQ-CYBMUJFWSA-N -1 0 468.478 3.243 50 0 JGAARM CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)s1 ZINC000033306520 521195341 /nfs/dbraw/zinc/19/53/41/521195341.db2.gz ZOHIELLKPALXHN-UXBLZVDNSA-N -1 0 496.592 3.012 50 0 JGAARM CCOC(=O)c1c2c(sc1[N-]S(=O)(=O)c1c(C)cc(-n3cnnn3)cc1C)CCCC2 ZINC000014944470 521419314 /nfs/dbraw/zinc/41/93/14/521419314.db2.gz UUEJJHBIGKBMGI-UHFFFAOYSA-N -1 0 461.569 3.197 50 0 JGAARM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2nnc(SCc3ccccc3)s2)n1 ZINC000016752990 521694799 /nfs/dbraw/zinc/69/47/99/521694799.db2.gz GUYYGFBATUFWFV-UHFFFAOYSA-N -1 0 455.974 3.320 50 0 JGAARM COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1cccc(Cn2cccn2)c1 ZINC000048353767 521800182 /nfs/dbraw/zinc/80/01/82/521800182.db2.gz XRZCGWSDQRCPOF-UHFFFAOYSA-N -1 0 450.314 3.281 50 0 JGAARM COC(=O)c1cc(CNC(=O)c2ccccn2)cc([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000012278425 521853668 /nfs/dbraw/zinc/85/36/68/521853668.db2.gz IECOTTYWFUICSJ-UHFFFAOYSA-N -1 0 459.911 3.252 50 0 JGAARM COc1c2c(cc3c1[C@H](c1c([O-])n(-c4ccccc4)c(=O)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000020410597 521890500 /nfs/dbraw/zinc/89/05/00/521890500.db2.gz LIZWWWBYVKLUOY-HSZRJFAPSA-N -1 0 499.523 3.009 50 0 biogenic JGAARM COC(=O)c1cc(OC)c(OC)cc1NC(=O)C[C@@H](CC(=O)[O-])c1cc(OC)c(OC)c(OC)c1 ZINC000008618169 521900392 /nfs/dbraw/zinc/90/03/92/521900392.db2.gz JWRJNICDJSCKRS-AWEZNQCLSA-N -1 0 491.493 3.103 50 0 JGAARM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000013881467 521955679 /nfs/dbraw/zinc/95/56/79/521955679.db2.gz OEIQUAYMBXIWDD-VCHYOVAHSA-N -1 0 456.476 3.142 50 0 JGAARM COc1cc2c(cc1OC)CN(C(=O)OC(C)(C)C)[C@@H](C(=O)NCC1CCC(C(=O)[O-])CC1)C2 ZINC000013548649 523030430 /nfs/dbraw/zinc/03/04/30/523030430.db2.gz XBROEIKBUIJUKW-LADRWXRNSA-N -1 0 476.570 3.373 50 0 JGAARM Cc1cccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCCCCC4)CC3)cc2C(=O)[O-])c1 ZINC000045967678 524218449 /nfs/dbraw/zinc/21/84/49/524218449.db2.gz QNNVAFCAAGMTQW-UHFFFAOYSA-N -1 0 478.593 3.470 50 0 JGAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1C(F)(F)F ZINC000011904201 524385273 /nfs/dbraw/zinc/38/52/73/524385273.db2.gz RBXROTOHYNUHID-UHFFFAOYSA-N -1 0 498.888 3.235 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)n1 ZINC000006088838 524590576 /nfs/dbraw/zinc/59/05/76/524590576.db2.gz NUILRGLEXZWQTO-JXMROGBWSA-N -1 0 457.537 3.014 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1C ZINC000016638649 524641435 /nfs/dbraw/zinc/64/14/35/524641435.db2.gz QMIHOHOZFLCWPK-UHFFFAOYSA-N -1 0 466.563 3.162 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](CC(=O)N1CCCC1)CS2 ZINC000033290403 524645523 /nfs/dbraw/zinc/64/55/23/524645523.db2.gz NHAWWVLEMRZEBD-OAHLLOKOSA-N -1 0 475.592 3.169 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2OC)cc1 ZINC000033276580 524686215 /nfs/dbraw/zinc/68/62/15/524686215.db2.gz BATWYSACTBZROF-UHFFFAOYSA-N -1 0 470.507 3.049 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)c1 ZINC000033255776 524870268 /nfs/dbraw/zinc/87/02/68/524870268.db2.gz MDVHPIPTHAGUNR-ROUUACIJSA-N -1 0 488.562 3.188 50 0 JGAARM Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(c3ccccn3)CC2)c(C(=O)[O-])c1 ZINC000033253034 525332833 /nfs/dbraw/zinc/33/28/33/525332833.db2.gz DPGNUAVKQHBRNF-UHFFFAOYSA-N -1 0 452.536 3.216 50 0 JGAARM COc1ccc2c(C)c(CCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1C ZINC000002131780 525496673 /nfs/dbraw/zinc/49/66/73/525496673.db2.gz SLHBVRVJPSYLRR-OAQYLSRUSA-N -1 0 478.501 3.350 50 0 biogenic JGAARM CSC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)[O-] ZINC000002125991 525700786 /nfs/dbraw/zinc/70/07/86/525700786.db2.gz GVWQODXQDPMMQQ-IBGZPJMESA-N -1 0 455.532 3.312 50 0 biogenic JGAARM Cc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002134678 526146223 /nfs/dbraw/zinc/14/62/23/526146223.db2.gz XSOZSNCTPXARBQ-JLTOFOAXSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM Cc1ccc(C(=O)N[C@H](c2nnc(-c3cc(=O)c4cc(C)ccc4o3)o2)[P@@](=O)([O-])O)cc1 ZINC000041154288 526211711 /nfs/dbraw/zinc/21/17/11/526211711.db2.gz LKTBGKFOKKYZSH-NRFANRHFSA-N -1 0 455.363 3.066 50 0 JGAARM Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)NCc4cccs4)CC3)cc2C(=O)[O-])cc1 ZINC000045967619 526221972 /nfs/dbraw/zinc/22/19/72/526221972.db2.gz BSEJRDPBLSDBIP-UHFFFAOYSA-N -1 0 492.601 3.445 50 0 JGAARM O=C([O-])c1cnc(N2CCC[C@H](C[NH+]3CCCC3)C2)c([N-]S(=O)(=O)c2cc(F)ccc2F)c1 ZINC000035479730 526403637 /nfs/dbraw/zinc/40/36/37/526403637.db2.gz CWVWYXKWSVHXRO-OAHLLOKOSA-N -1 0 480.537 3.171 50 0 JGAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CCn3c4ccccc4oc3=O)cc2)c1C ZINC000006142838 526640477 /nfs/dbraw/zinc/64/04/77/526640477.db2.gz WPGZDSCTXAANOE-UHFFFAOYSA-N -1 0 456.480 3.029 50 0 JGAARM Cc1oc(-c2ccccc2[N-]S(=O)(=O)c2cccc(F)c2)nc1CNC(=O)[C@H](C)n1cncn1 ZINC000012246704 526742402 /nfs/dbraw/zinc/74/24/02/526742402.db2.gz PEJDMDGCYFDBCD-AWEZNQCLSA-N -1 0 484.513 3.059 50 0 JGAARM Cc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000022627393 527205304 /nfs/dbraw/zinc/20/53/04/527205304.db2.gz XSRXOGBCLDADMQ-QGZVFWFLSA-N -1 0 459.478 3.223 50 0 JGAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc21 ZINC000036353068 527641256 /nfs/dbraw/zinc/64/12/56/527641256.db2.gz UITTUAZUTDFTKE-HSZRJFAPSA-N -1 0 485.924 3.052 50 0 JGAARM CCOc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1 ZINC000000957106 553884479 /nfs/dbraw/zinc/88/44/79/553884479.db2.gz SUHZOFJVMAKYHO-UHFFFAOYSA-N -1 0 456.524 3.310 50 0 JGAARM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000000981356 553891348 /nfs/dbraw/zinc/89/13/48/553891348.db2.gz FNNZNPUFAGYJID-NNLQFVHNSA-N -1 0 474.466 3.361 50 0 JGAARM CCCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002129957 554059950 /nfs/dbraw/zinc/05/99/50/554059950.db2.gz PWBZCTGYCLDTGD-OAQYLSRUSA-N -1 0 464.474 3.123 50 0 biogenic JGAARM CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002131965 554060443 /nfs/dbraw/zinc/06/04/43/554060443.db2.gz AKGUUTOJDVYTKL-FQEVSTJZSA-N -1 0 464.474 3.042 50 0 biogenic JGAARM CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002131967 554060627 /nfs/dbraw/zinc/06/06/27/554060627.db2.gz AKGUUTOJDVYTKL-HXUWFJFHSA-N -1 0 464.474 3.042 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(cc2oc1=O)oc1c3CCCC1)C(=O)[O-] ZINC000002135883 554062037 /nfs/dbraw/zinc/06/20/37/554062037.db2.gz LJJNMCZVQRQBTJ-PWECECGKSA-N -1 0 496.560 3.391 50 0 biogenic JGAARM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccc(Br)c1 ZINC000002180694 554079454 /nfs/dbraw/zinc/07/94/54/554079454.db2.gz BLDTYZZFONIEGV-UHFFFAOYSA-N -1 0 492.380 3.167 50 0 JGAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)OCC(Br)(Br)Br ZINC000002193117 554088312 /nfs/dbraw/zinc/08/83/12/554088312.db2.gz IWMFXKMJHINILH-SECBINFHSA-N -1 0 473.943 3.247 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc(-c2cc(Cl)ccc2O)[nH]n1 ZINC000002338288 554155262 /nfs/dbraw/zinc/15/52/62/554155262.db2.gz OYRDZMKPAPEUBB-UHFFFAOYSA-N -1 0 470.898 3.279 50 0 JGAARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000002641526 554260644 /nfs/dbraw/zinc/26/06/44/554260644.db2.gz NGDQDIWPHSFMNZ-UHFFFAOYSA-N -1 0 489.413 3.433 50 0 JGAARM CS(=O)(=O)N1CCC(c2nnc([N-]c3ccn(Cc4ccccc4Cl)n3)s2)CC1 ZINC000002731146 554315536 /nfs/dbraw/zinc/31/55/36/554315536.db2.gz FPKNALHGAQDBMU-UHFFFAOYSA-N -1 0 452.993 3.319 50 0 JGAARM Cc1nnc(SCC(=O)Nc2cc(NC(=O)CSc3nnc(C)s3)cc(C(=O)[O-])c2)s1 ZINC000002746817 554324649 /nfs/dbraw/zinc/32/46/49/554324649.db2.gz UTPVTOWIQJXVIO-UHFFFAOYSA-N -1 0 496.621 3.166 50 0 JGAARM COC(=O)c1c2c(sc1N1C(=O)C[C@H](Sc3ncccc3C(=O)[O-])C1=O)C[C@@H](C)CC2 ZINC000002889907 554408464 /nfs/dbraw/zinc/40/84/64/554408464.db2.gz UDMTYELSPXZWIB-HZMBPMFUSA-N -1 0 460.533 3.177 50 0 JGAARM O=C(CCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(c2cccc(Cl)c2)CC1 ZINC000002975381 554415280 /nfs/dbraw/zinc/41/52/80/554415280.db2.gz ZFWPBGRRDCTNIY-UHFFFAOYSA-N -1 0 472.954 3.180 50 0 JGAARM COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCC(=O)[O-] ZINC000002983367 554418706 /nfs/dbraw/zinc/41/87/06/554418706.db2.gz STBPESOCFQHBOF-WSVATBPTSA-N -1 0 489.347 3.308 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)n1 ZINC000006028529 554500640 /nfs/dbraw/zinc/50/06/40/554500640.db2.gz IQUTVDMNQKMKKO-ONNFQVAWSA-N -1 0 452.492 3.275 50 0 JGAARM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000006144270 554510144 /nfs/dbraw/zinc/51/01/44/554510144.db2.gz MVIGXSTZAJKXQE-ZDUSSCGKSA-N -1 0 474.516 3.462 50 0 JGAARM COc1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000006260133 554523197 /nfs/dbraw/zinc/52/31/97/554523197.db2.gz OBVGMDVGIQMXRH-KRWDZBQOSA-N -1 0 489.381 3.434 50 0 JGAARM CCOC(=O)C1CCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(OCC)cc2)CC1 ZINC000006267807 554523711 /nfs/dbraw/zinc/52/37/11/554523711.db2.gz CTELCKUMDTWVRO-UHFFFAOYSA-N -1 0 460.552 3.301 50 0 JGAARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1 ZINC000006549448 554550458 /nfs/dbraw/zinc/55/04/58/554550458.db2.gz ZIJVKERUOINFMS-UHFFFAOYSA-N -1 0 474.517 3.329 50 0 JGAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3cc4c(cc3nc2N2CCCCC2)OCCO4)cc1 ZINC000008746705 554649806 /nfs/dbraw/zinc/64/98/06/554649806.db2.gz WVWREAKLJGTOAJ-UHFFFAOYSA-N -1 0 483.550 3.151 50 0 JGAARM Cc1ccc(NC(NCCCn2ccnc2)=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc1 ZINC000008775461 554673810 /nfs/dbraw/zinc/67/38/10/554673810.db2.gz HCAMQFQRBVDNPH-FCQUAONHSA-N -1 0 472.549 3.395 50 0 JGAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1 ZINC000008791635 554684922 /nfs/dbraw/zinc/68/49/22/554684922.db2.gz HVAOJBHJPLHDQB-CSODTCANSA-N -1 0 469.623 3.074 50 0 JGAARM Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)n[nH]2)cc1C ZINC000008845277 554742100 /nfs/dbraw/zinc/74/21/00/554742100.db2.gz FVBFCVCHPOCBDS-UHFFFAOYSA-N -1 0 464.507 3.242 50 0 JGAARM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)[O-] ZINC000008876500 554771672 /nfs/dbraw/zinc/77/16/72/554771672.db2.gz WAZDAINOTKGQRW-PABYOWBDSA-N -1 0 489.638 3.181 50 0 biogenic JGAARM CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000008877287 554772546 /nfs/dbraw/zinc/77/25/46/554772546.db2.gz OQXWBQJXLRLGSS-ACRUOGEOSA-N -1 0 466.538 3.146 50 0 biogenic JGAARM CC(C)C[C@H](NC(=O)C1CCC(CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000009128926 554926354 /nfs/dbraw/zinc/92/63/54/554926354.db2.gz AWHFYSBANOKGMC-WZOJCFFYSA-N -1 0 469.623 3.074 50 0 JGAARM Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)n2)c1 ZINC000009129856 554928582 /nfs/dbraw/zinc/92/85/82/554928582.db2.gz QAXVOJMHGGDAEL-UHFFFAOYSA-N -1 0 490.545 3.001 50 0 JGAARM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000009183520 554955846 /nfs/dbraw/zinc/95/58/46/554955846.db2.gz NNCOIYSGERDKGH-UHFFFAOYSA-N -1 0 471.608 3.307 50 0 JGAARM C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)CC1=O ZINC000009223994 554995110 /nfs/dbraw/zinc/99/51/10/554995110.db2.gz AKGQQPYWTWVTLC-DOTOQJQBSA-N -1 0 470.576 3.492 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1ccc(C)c(C)c1 ZINC000009226223 554998843 /nfs/dbraw/zinc/99/88/43/554998843.db2.gz IMRMJIKPDACJCK-UHFFFAOYSA-N -1 0 451.504 3.304 50 0 JGAARM CCOc1ccccc1[N-]S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC ZINC000009228194 555001887 /nfs/dbraw/zinc/00/18/87/555001887.db2.gz JSYTYYFOOXDCNN-UHFFFAOYSA-N -1 0 467.503 3.086 50 0 JGAARM CCOc1ccc([C@@H]2C/C(=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)cc1 ZINC000009253679 555029112 /nfs/dbraw/zinc/02/91/12/555029112.db2.gz YTVCFXVVNUGBBN-HQMFNGAOSA-N -1 0 468.897 3.074 50 0 JGAARM COc1ccc2[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccn4)cc3)nc2c1 ZINC000009281382 555050840 /nfs/dbraw/zinc/05/08/40/555050840.db2.gz SNZYZYHQAXUDFF-UHFFFAOYSA-N -1 0 469.548 3.498 50 0 JGAARM COc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000009283059 555053629 /nfs/dbraw/zinc/05/36/29/555053629.db2.gz COHSZHPVHLMOPQ-QFIPXVFZSA-N -1 0 489.553 3.299 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCCC1 ZINC000009356461 555121690 /nfs/dbraw/zinc/12/16/90/555121690.db2.gz JVRCPJYKCMMYTJ-UHFFFAOYSA-N -1 0 459.568 3.260 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cccc(CN2CCCC2=O)c1 ZINC000009367419 555129391 /nfs/dbraw/zinc/12/93/91/555129391.db2.gz FEIHFLVVLASALC-UHFFFAOYSA-N -1 0 456.549 3.319 50 0 JGAARM O=S(=O)([N-]c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(F)c(F)c1F ZINC000009492210 555271704 /nfs/dbraw/zinc/27/17/04/555271704.db2.gz AKPLSJBLWXWBLG-UHFFFAOYSA-N -1 0 454.879 3.343 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCCCC1 ZINC000009511955 555301395 /nfs/dbraw/zinc/30/13/95/555301395.db2.gz 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O=c1c2[n-][nH]n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000101893468 569807540 /nfs/dbraw/zinc/80/75/40/569807540.db2.gz ACHHKCFVEHVWBT-JKSUJKDBSA-N -1 0 460.347 3.388 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)c(Cl)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101893430 569807575 /nfs/dbraw/zinc/80/75/75/569807575.db2.gz PCWQQNLIDBRFLY-MOPGFXCFSA-N -1 0 482.884 3.209 50 0 JGAARM CC(C)Oc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1 ZINC000101893508 569807595 /nfs/dbraw/zinc/80/75/95/569807595.db2.gz UROFMWLZYDADOX-RTBURBONSA-N -1 0 450.430 3.156 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)c(Cl)c5)c(=O)c3=4)n2)cc1OC ZINC000101893456 569807600 /nfs/dbraw/zinc/80/76/00/569807600.db2.gz WLMGHENAXIUZBN-RBUKOAKNSA-N -1 0 482.884 3.209 50 0 JGAARM COc1cccc(-c2nc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)c(C)o2)c1OC ZINC000102479168 569813480 /nfs/dbraw/zinc/81/34/80/569813480.db2.gz VZVIFBOACIHLOY-MOPGFXCFSA-N -1 0 465.441 3.300 50 0 JGAARM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O ZINC000102707978 569816776 /nfs/dbraw/zinc/81/67/76/569816776.db2.gz RMGGVRKIYNZARK-YPAWHYETSA-N -1 0 460.442 3.150 50 0 JGAARM COCCOC(=O)C1=C(C)N(c2ccc(CC(=O)[O-])cc2)C(=O)N[C@@H]1c1ccc(F)cc1F ZINC000040152336 569820185 /nfs/dbraw/zinc/82/01/85/569820185.db2.gz WAAJBPRRXGMSHE-OAQYLSRUSA-N -1 0 460.433 3.326 50 0 JGAARM COc1ccc(OC)c([C@@H]2CC(C(=O)[O-])=Nc3c(C(=O)Nc4ccccc4OC)cnn32)c1 ZINC000102820761 569824132 /nfs/dbraw/zinc/82/41/32/569824132.db2.gz BOTRSGUMCGQQQL-SFHVURJKSA-N -1 0 450.451 3.145 50 0 JGAARM COc1cccc(NC(=O)c2cnn3c2N=C(C(=O)[O-])C[C@@H]3c2cc(OC)ccc2OC)c1 ZINC000102820732 569824158 /nfs/dbraw/zinc/82/41/58/569824158.db2.gz DOCOILQAHQITAB-LJQANCHMSA-N -1 0 450.451 3.145 50 0 JGAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)cc1 ZINC000040450494 569828556 /nfs/dbraw/zinc/82/85/56/569828556.db2.gz YYFFHPYPOJEOGL-UHFFFAOYSA-N -1 0 479.352 3.336 50 0 JGAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc3c(cc2Br)C[C@H](C)N3C(C)=O)cc1 ZINC000040450706 569828921 /nfs/dbraw/zinc/82/89/21/569828921.db2.gz WGTYKHACLCCMTR-NSHDSACASA-N -1 0 467.341 3.334 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)cc(OC)c1 ZINC000040454594 569829429 /nfs/dbraw/zinc/82/94/29/569829429.db2.gz XRSIAQOEBXDHHU-UHFFFAOYSA-N -1 0 455.330 3.176 50 0 JGAARM COc1ccc(N2C(=O)C[C@@H](Nc3cccc(S(=O)(=O)[N-]c4ccccc4OC)c3)C2=O)cc1 ZINC000103081219 569832591 /nfs/dbraw/zinc/83/25/91/569832591.db2.gz SVCIWCWLKKKTAW-OAQYLSRUSA-N -1 0 481.530 3.249 50 0 JGAARM O=C1C[C@H](Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C(=O)N1c1cccc(Cl)c1 ZINC000103271887 569834137 /nfs/dbraw/zinc/83/41/37/569834137.db2.gz PNFNQBIMRLNTGN-INIZCTEOSA-N -1 0 462.940 3.341 50 0 JGAARM COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[n-]2)cc1 ZINC000046016318 569842313 /nfs/dbraw/zinc/84/23/13/569842313.db2.gz AGNBHPIJKATQEK-UHFFFAOYSA-N -1 0 479.967 3.304 50 0 JGAARM COC(=O)c1ccc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cc(OC)ccc4OC)c32)cc1 ZINC000049543280 569848488 /nfs/dbraw/zinc/84/84/88/569848488.db2.gz GKVBENWYUOHBLQ-MRXNPFEDSA-N -1 0 450.447 3.453 50 0 biogenic JGAARM COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)C=CC(=O)[O-])cc3)C2=O)cc1Cl ZINC000113480951 569861845 /nfs/dbraw/zinc/86/18/45/569861845.db2.gz GKIKILABIISJAO-IJDCCNJMSA-N -1 0 460.895 3.352 50 0 JGAARM O=C([O-])C=CC(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000113560211 569861906 /nfs/dbraw/zinc/86/19/06/569861906.db2.gz UUSZVRRYTIUTOI-ROJDOSBLSA-N -1 0 475.320 3.453 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccs3)[C@@H]2C1=O ZINC000245236923 570057052 /nfs/dbraw/zinc/05/70/52/570057052.db2.gz WTGFPVYQFNVVAD-ZNCBMOQYSA-N -1 0 490.628 3.080 50 0 JGAARM O=[N+]([O-])c1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(N3CCCC3)[nH]2)cc1 ZINC000252622364 570087544 /nfs/dbraw/zinc/08/75/44/570087544.db2.gz NTUUXHSNDKNABT-UHFFFAOYSA-N -1 0 465.430 3.183 50 0 JGAARM CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252693130 570094515 /nfs/dbraw/zinc/09/45/15/570094515.db2.gz AWHFYSBANOKGMC-MKXGPGLRSA-N -1 0 469.623 3.074 50 0 JGAARM CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])c2ccccc2)CC1 ZINC000252693343 570094594 /nfs/dbraw/zinc/09/45/94/570094594.db2.gz CSEIMFYFORZMLJ-CWJKEVGVSA-N -1 0 489.613 3.400 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1 ZINC000252693354 570094608 /nfs/dbraw/zinc/09/46/08/570094608.db2.gz CVOFDPZGYMOTGP-FKSLSLAPSA-N -1 0 469.623 3.074 50 0 JGAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1 ZINC000252694066 570094668 /nfs/dbraw/zinc/09/46/68/570094668.db2.gz HVAOJBHJPLHDQB-NCXUSEDFSA-N -1 0 469.623 3.074 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)CC1)C(=O)[O-] ZINC000252695136 570095060 /nfs/dbraw/zinc/09/50/60/570095060.db2.gz VMYAOGINVNZJQD-YRYYUTHUSA-N -1 0 483.650 3.464 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)nc(C)n1 ZINC000000656335 193880524 /nfs/dbraw/zinc/88/05/24/193880524.db2.gz MTYBUNBUQAHLPY-ONNFQVAWSA-N -1 0 452.492 3.275 50 0 JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(I)c3)cc2)n1 ZINC000000898297 193955244 /nfs/dbraw/zinc/95/52/44/193955244.db2.gz MLWWZBHGYPQIPT-UHFFFAOYSA-N -1 0 494.314 3.443 50 0 JGAARM Cn1cnc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2N2CCC(C(=O)[O-])CC2)c1 ZINC000001034774 194006840 /nfs/dbraw/zinc/00/68/40/194006840.db2.gz AHKQLDXBCMYSNT-UHFFFAOYSA-N -1 0 468.579 3.112 50 0 JGAARM CCOc1ccccc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc2C1=O ZINC000001010641 194002969 /nfs/dbraw/zinc/00/29/69/194002969.db2.gz NQUXAHYSQYFITN-UHFFFAOYSA-N -1 0 451.456 3.417 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1 ZINC000001071474 194016230 /nfs/dbraw/zinc/01/62/30/194016230.db2.gz ZYSYQCXIEBEDFD-UHFFFAOYSA-N -1 0 488.476 3.432 50 0 JGAARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1 ZINC000001125813 194035946 /nfs/dbraw/zinc/03/59/46/194035946.db2.gz QALIHEAITYRYDK-QGOAFFKASA-N -1 0 476.441 3.146 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)nc(OC)n1 ZINC000001510715 194126736 /nfs/dbraw/zinc/12/67/36/194126736.db2.gz LXNQWPTZLNZNOH-UHFFFAOYSA-N -1 0 493.339 3.309 50 0 JGAARM O=C(CC[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000002966794 194184371 /nfs/dbraw/zinc/18/43/71/194184371.db2.gz NHFZJBKCRYIAKH-IBGZPJMESA-N -1 0 467.982 3.137 50 0 JGAARM O=C(CCCCCn1c(=O)c2cc(Br)ccc2[n-]c1=S)NC[C@@H]1CCCO1 ZINC000002973908 194190201 /nfs/dbraw/zinc/19/02/01/194190201.db2.gz KQACLSCLTCVQGA-AWEZNQCLSA-N -1 0 454.390 3.303 50 0 JGAARM CCOc1cc2[n-]c(=S)n(CCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2cc1OCC ZINC000003010280 194203985 /nfs/dbraw/zinc/20/39/85/194203985.db2.gz LHOXOGTWVAVRGV-UHFFFAOYSA-N -1 0 477.583 3.002 50 0 JGAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 ZINC000003240628 194248352 /nfs/dbraw/zinc/24/83/52/194248352.db2.gz HUFYZZNXSRANNN-UHFFFAOYSA-N -1 0 453.472 3.298 50 0 JGAARM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccc(-c3nnc4n3CCCCC4)cc2)c1 ZINC000003395439 194311923 /nfs/dbraw/zinc/31/19/23/194311923.db2.gz KHJSAFYHAPYCKX-UHFFFAOYSA-N -1 0 484.534 3.046 50 0 JGAARM COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000003433572 194323137 /nfs/dbraw/zinc/32/31/37/194323137.db2.gz KKVDMHAVUXWKFL-UHFFFAOYSA-N -1 0 488.493 3.439 50 0 JGAARM CC(=O)Nc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000003961470 194367779 /nfs/dbraw/zinc/36/77/79/194367779.db2.gz UDBDQWFXTYJABA-VXKWHMMOSA-N -1 0 490.468 3.119 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21 ZINC000004176493 194382963 /nfs/dbraw/zinc/38/29/63/194382963.db2.gz BHOPTXQDKWCXCT-UBUCZLFOSA-N -1 0 454.320 3.494 50 0 JGAARM CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C(C)C ZINC000004522124 194391483 /nfs/dbraw/zinc/39/14/83/194391483.db2.gz SDWZPOSAKWLGAT-NRFANRHFSA-N -1 0 497.577 3.069 50 0 JGAARM C[C@@H](NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2c(c1)OCO2 ZINC000004647269 194393167 /nfs/dbraw/zinc/39/31/67/194393167.db2.gz HHJZRSNUMOMDJY-CYBMUJFWSA-N -1 0 457.537 3.054 50 0 JGAARM COc1cc([C@@H](CC(=O)c2cccs2)SC[C@@H](NC(C)=O)C(=O)[O-])cc(OC)c1OC ZINC000009595334 194794215 /nfs/dbraw/zinc/79/42/15/194794215.db2.gz RYISNKIURXQYKX-AUUYWEPGSA-N -1 0 467.565 3.411 50 0 JGAARM COc1cc([C@H](CC(=O)c2cccs2)SC[C@H](NC(C)=O)C(=O)[O-])cc(OC)c1OC ZINC000009595328 194794359 /nfs/dbraw/zinc/79/43/59/194794359.db2.gz RYISNKIURXQYKX-LIRRHRJNSA-N -1 0 467.565 3.411 50 0 JGAARM CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)c2)on1 ZINC000009637800 194840913 /nfs/dbraw/zinc/84/09/13/194840913.db2.gz LGTLPGVBBACESR-UHFFFAOYSA-N -1 0 460.464 3.099 50 0 JGAARM CCN(CC)S(=O)(=O)c1cccc(-c2nnc3n2N=C(c2ccc(C)cc2)[C@H](CC(=O)[O-])S3)c1 ZINC000009644677 194850440 /nfs/dbraw/zinc/85/04/40/194850440.db2.gz FRQQOHIUAHORNX-IBGZPJMESA-N -1 0 499.618 3.485 50 0 JGAARM Cc1c(Cl)cccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000009674772 194881437 /nfs/dbraw/zinc/88/14/37/194881437.db2.gz IWLMVNOILIGVLE-IAGOWNOFSA-N -1 0 476.718 3.343 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(N[C@@H]3CC(=O)N(c4ccccc4F)C3=O)ccc2OC)cc1 ZINC000012605081 195050249 /nfs/dbraw/zinc/05/02/49/195050249.db2.gz WDDWUKUSXMRISD-LJQANCHMSA-N -1 0 499.520 3.388 50 0 JGAARM Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(C)c1 ZINC000012605820 195051326 /nfs/dbraw/zinc/05/13/26/195051326.db2.gz LAEKAWLZGVXPEI-INIZCTEOSA-N -1 0 454.508 3.078 50 0 JGAARM CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O ZINC000012687531 195086661 /nfs/dbraw/zinc/08/66/61/195086661.db2.gz SAGQIGGANKIGEZ-AREMUKBSSA-N -1 0 466.501 3.436 50 0 JGAARM COc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c(OC)c1 ZINC000012771916 195118157 /nfs/dbraw/zinc/11/81/57/195118157.db2.gz YWZOKJZDGOFDJI-UHFFFAOYSA-N -1 0 498.561 3.321 50 0 JGAARM COc1ccc2c(C)c(CCC(=O)N[C@H](CC(=O)[O-])c3ccc(OC)c(OC)c3)c(=O)oc2c1 ZINC000012900983 195177368 /nfs/dbraw/zinc/17/73/68/195177368.db2.gz MRFHIQNICIVLSL-LJQANCHMSA-N -1 0 469.490 3.392 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000012880304 195167978 /nfs/dbraw/zinc/16/79/78/195167978.db2.gz LWGYAZPEGOXNGS-QCMODXHYSA-N -1 0 482.581 3.234 50 0 biogenic JGAARM CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)[O-] ZINC000012889563 195172232 /nfs/dbraw/zinc/17/22/32/195172232.db2.gz JPWNMAPTZSNOOF-KZOWKGRMSA-N -1 0 489.638 3.181 50 0 biogenic JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)c1 ZINC000020893845 195238712 /nfs/dbraw/zinc/23/87/12/195238712.db2.gz WJDCAUQQSQCSKY-UHFFFAOYSA-N -1 0 455.536 3.442 50 0 JGAARM O=C(NCCCN1CCCC1=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000020956658 195257095 /nfs/dbraw/zinc/25/70/95/195257095.db2.gz BNGMIKOWNRSSTP-UHFFFAOYSA-N -1 0 486.413 3.054 50 0 JGAARM COC(=O)c1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)[n-]c2ccc(C)cc2c1=O ZINC000020981954 195259090 /nfs/dbraw/zinc/25/90/90/195259090.db2.gz PLKOYFBISMCQSK-UHFFFAOYSA-N -1 0 472.519 3.380 50 0 JGAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1 ZINC000021399628 195300958 /nfs/dbraw/zinc/30/09/58/195300958.db2.gz PXVDVXJFQUJXJO-UHFFFAOYSA-N -1 0 478.523 3.378 50 0 JGAARM NC(=O)c1ccc([N-]S(=O)(=O)c2c(Br)cc(F)cc2Br)cc1 ZINC000058141801 195366702 /nfs/dbraw/zinc/36/67/02/195366702.db2.gz TVYYLWKOOZOINP-UHFFFAOYSA-N -1 0 452.099 3.250 50 0 JGAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)NC(C)(C)C ZINC000095841239 129923394 /nfs/dbraw/zinc/92/33/94/129923394.db2.gz XLSSAJZHWYKXRX-UHFFFAOYSA-N -1 0 478.571 3.425 50 0 JGAARM CCOC(=O)C1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(F)c2)CC1 ZINC000033253942 520585456 /nfs/dbraw/zinc/58/54/56/520585456.db2.gz KQFYIWZBXOKCLN-UHFFFAOYSA-N -1 0 450.488 3.104 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5OCC)no4)c=3c2=O)cc1 ZINC000038652552 521038033 /nfs/dbraw/zinc/03/80/33/521038033.db2.gz PNXYIHQFCABLLL-VQTJNVASSA-N -1 0 462.466 3.027 50 0 JGAARM CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]c3ccccc3C(=O)OC)cc21 ZINC000044139535 521154752 /nfs/dbraw/zinc/15/47/52/521154752.db2.gz REWFXWLQLHHTBZ-UHFFFAOYSA-N -1 0 467.341 3.336 50 0 JGAARM CCOc1ccccc1[N-]S(=O)(=O)c1cc2c(cc1C)N(Cc1noc(C3CC3)n1)C(=O)CO2 ZINC000065022830 521554523 /nfs/dbraw/zinc/55/45/23/521554523.db2.gz ZBCDMBJYFQGEPP-UHFFFAOYSA-N -1 0 484.534 3.381 50 0 JGAARM COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1ccccc1C(=O)N1CCCC1 ZINC000016121230 521800644 /nfs/dbraw/zinc/80/06/44/521800644.db2.gz LPCNRNKFVKIOST-UHFFFAOYSA-N -1 0 467.341 3.273 50 0 JGAARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3ccc(C(C)=O)cc3)c1)NC(=O)CCC2=O ZINC000033276706 522707411 /nfs/dbraw/zinc/70/74/11/522707411.db2.gz NPMYDKOXEAUBPP-UHFFFAOYSA-N -1 0 496.545 3.497 50 0 JGAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)[O-])c(=O)oc2c1 ZINC000002123822 522837265 /nfs/dbraw/zinc/83/72/65/522837265.db2.gz GLTDDSMDJVRJQK-SFHVURJKSA-N -1 0 471.531 3.164 50 0 biogenic JGAARM COc1cc(OC)c2c(C)c(CC(=O)N3CCC(C(=O)[O-])(c4ccccc4)CC3)c(=O)oc2c1 ZINC000002120228 522837334 /nfs/dbraw/zinc/83/73/34/522837334.db2.gz KVDNAMYZPVDNQO-UHFFFAOYSA-N -1 0 465.502 3.306 50 0 biogenic JGAARM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000072191489 523230380 /nfs/dbraw/zinc/23/03/80/523230380.db2.gz JYOFAWVBTZHZOO-AWEZNQCLSA-N -1 0 453.524 3.218 50 0 JGAARM COc1ccc(-c2nnc(SCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])o2)cc1 ZINC000013254297 523259271 /nfs/dbraw/zinc/25/92/71/523259271.db2.gz RURDYGCOBMUFES-SFHVURJKSA-N -1 0 452.492 3.131 50 0 JGAARM COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)NCCCC(=O)[O-])cc1 ZINC000016115579 523380167 /nfs/dbraw/zinc/38/01/67/523380167.db2.gz RLYZRVBJFAJZSU-QGOAFFKASA-N -1 0 461.312 3.210 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC ZINC000033123236 523844646 /nfs/dbraw/zinc/84/46/46/523844646.db2.gz FGHXXOSFZWHVLW-UHFFFAOYSA-N -1 0 484.534 3.357 50 0 JGAARM CN(C)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1 ZINC000033260866 523987582 /nfs/dbraw/zinc/98/75/82/523987582.db2.gz LWRYQPVJNKIFLM-UHFFFAOYSA-N -1 0 495.967 3.049 50 0 JGAARM CCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253032 524017067 /nfs/dbraw/zinc/01/70/67/524017067.db2.gz BNDPSSBTNCYXQQ-UHFFFAOYSA-N -1 0 466.563 3.470 50 0 JGAARM Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2)c1 ZINC000020357165 524126206 /nfs/dbraw/zinc/12/62/06/524126206.db2.gz IJLRUNOVMPYHMI-UHFFFAOYSA-N -1 0 482.635 3.413 50 0 JGAARM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(-c2ccc(N3CCOCC3)nn2)cc1 ZINC000021757278 524251238 /nfs/dbraw/zinc/25/12/38/524251238.db2.gz VKOWWVOQNBXOCZ-UHFFFAOYSA-N -1 0 460.943 3.443 50 0 JGAARM COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2)cc1 ZINC000013579045 524499938 /nfs/dbraw/zinc/49/99/38/524499938.db2.gz YGMZQVQXOPCHTC-VQTJNVASSA-N -1 0 452.463 3.096 50 0 JGAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc3ncn(Cc4ccccc4)c(=O)c3c2)c1 ZINC000012420071 524882289 /nfs/dbraw/zinc/88/22/89/524882289.db2.gz XMYOFVCPGIUOFL-UHFFFAOYSA-N -1 0 451.504 3.263 50 0 JGAARM C[C@@H](NC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1ccc2ccccc2c1 ZINC000013235258 525111409 /nfs/dbraw/zinc/11/14/09/525111409.db2.gz WQIFXZGVQHGDPP-MWTRTKDXSA-N -1 0 458.518 3.493 50 0 JGAARM Cc1ccccc1CSc1nnc([N-]C(=O)c2nc(S(C)(=O)=O)ncc2Cl)s1 ZINC000016751841 525187632 /nfs/dbraw/zinc/18/76/32/525187632.db2.gz PSBHIKGJXBBBPB-UHFFFAOYSA-N -1 0 455.974 3.238 50 0 JGAARM C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002133100 525939764 /nfs/dbraw/zinc/93/97/64/525939764.db2.gz YSCZAEFCEHFIGZ-WHEQGISXSA-N -1 0 476.485 3.048 50 0 biogenic JGAARM Cc1c2cc(C)c(C)c(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)c2oc1C(=O)N1CCOCC1 ZINC000065010839 525943195 /nfs/dbraw/zinc/94/31/95/525943195.db2.gz HZGJWXMGKHREFR-UHFFFAOYSA-N -1 0 486.546 3.402 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCCC3)CC2)ccc1NC(=O)c1ccc(F)cc1 ZINC000045967648 526349211 /nfs/dbraw/zinc/34/92/11/526349211.db2.gz YIHGFYYKTFQXIK-UHFFFAOYSA-N -1 0 482.556 3.301 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)NCc3cccs3)CC2)ccc1NC(=O)c1ccc(F)cc1 ZINC000045967646 526349321 /nfs/dbraw/zinc/34/93/21/526349321.db2.gz FPPJTHOONPKKDS-UHFFFAOYSA-N -1 0 496.564 3.276 50 0 JGAARM O=C(CCn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000006142839 526670398 /nfs/dbraw/zinc/67/03/98/526670398.db2.gz CEFJCIMDJXIUQW-UHFFFAOYSA-N -1 0 460.562 3.349 50 0 JGAARM O=S(=O)([N-]c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)c1ccc2c(c1)OCCO2 ZINC000016130972 527253055 /nfs/dbraw/zinc/25/30/55/527253055.db2.gz BBSYGEFWWPVSII-UHFFFAOYSA-N -1 0 496.950 3.418 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C1=C(c2ccccc2)SCCO1 ZINC000012324150 527257034 /nfs/dbraw/zinc/25/70/34/527257034.db2.gz KEMDZYGPKRYTSG-UHFFFAOYSA-N -1 0 454.533 3.348 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1OC[C@@H]1CCCO1 ZINC000021843390 527257379 /nfs/dbraw/zinc/25/73/79/527257379.db2.gz RKCUGEIGCLDPKM-KRWDZBQOSA-N -1 0 454.508 3.088 50 0 JGAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc21 ZINC000036353066 527641245 /nfs/dbraw/zinc/64/12/45/527641245.db2.gz UITTUAZUTDFTKE-QHCPKHFHSA-N -1 0 485.924 3.052 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)ncn1 ZINC000000944844 553879047 /nfs/dbraw/zinc/87/90/47/553879047.db2.gz FNEBSWYETRYXJD-UHFFFAOYSA-N -1 0 469.342 3.362 50 0 JGAARM C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002096252 554040606 /nfs/dbraw/zinc/04/06/06/554040606.db2.gz HLTYOSXGJALPLI-FPTDNZKUSA-N -1 0 460.486 3.342 50 0 biogenic JGAARM Cc1cc(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000002131176 554060337 /nfs/dbraw/zinc/06/03/37/554060337.db2.gz IFCUSJKPOJOJFZ-QKKBWIMNSA-N -1 0 490.512 3.356 50 0 biogenic JGAARM C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002133102 554060886 /nfs/dbraw/zinc/06/08/86/554060886.db2.gz YSCZAEFCEHFIGZ-MCMMXHMISA-N -1 0 476.485 3.048 50 0 biogenic JGAARM CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002133512 554061225 /nfs/dbraw/zinc/06/12/25/554061225.db2.gz SSTKTMCDROXOIL-SPLOXXLWSA-N -1 0 478.501 3.430 50 0 biogenic JGAARM Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(c1)oc(=O)c1c2CCCC1 ZINC000002136499 554062115 /nfs/dbraw/zinc/06/21/15/554062115.db2.gz LFNUYLOZKUHFIC-NRFANRHFSA-N -1 0 490.512 3.358 50 0 biogenic JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3C)cc2)nc(C)n1 ZINC000002352070 554161876 /nfs/dbraw/zinc/16/18/76/554161876.db2.gz WZTSOVMLFGZGPI-UHFFFAOYSA-N -1 0 499.578 3.014 50 0 JGAARM COc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(CNC(C)=O)cc2)c(OC)c1 ZINC000002640284 554259723 /nfs/dbraw/zinc/25/97/23/554259723.db2.gz VTCCKAOMOXYNGJ-UHFFFAOYSA-N -1 0 483.546 3.393 50 0 JGAARM CCOC(=O)COc1c(I)cc(Br)cc1/C=C/C(=O)[O-] ZINC000002767495 554334494 /nfs/dbraw/zinc/33/44/94/554334494.db2.gz XUOJHBZWUUBADW-ONEGZZNKSA-N -1 0 455.042 3.093 50 0 JGAARM CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000005706788 554492871 /nfs/dbraw/zinc/49/28/71/554492871.db2.gz BCOUNJSTYHPOIM-NHCUHLMSSA-N -1 0 469.563 3.328 50 0 JGAARM CCN(CC)C(=O)c1sc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c(C(=O)OC)c1C ZINC000006469974 554543199 /nfs/dbraw/zinc/54/31/99/554543199.db2.gz OLXAJNOAIPYLNR-UHFFFAOYSA-N -1 0 467.569 3.084 50 0 JGAARM O=C(Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2F)cc1)Nc1ccc(-n2cnnn2)cc1 ZINC000008746733 554649845 /nfs/dbraw/zinc/64/98/45/554649845.db2.gz UUPRTNNNIAYCNN-UHFFFAOYSA-N -1 0 486.916 3.437 50 0 JGAARM COc1ccc(OCC(=O)Nc2cc(NC(=O)COc3ccc(OC)cc3)cc(C(=O)[O-])c2)cc1 ZINC000008763192 554663051 /nfs/dbraw/zinc/66/30/51/554663051.db2.gz YGTOBGZAMBBVIE-UHFFFAOYSA-N -1 0 480.473 3.437 50 0 biogenic JGAARM C[C@@H](Sc1nc2ccccc2n1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000008808003 554687516 /nfs/dbraw/zinc/68/75/16/554687516.db2.gz LESOTLJKTQWJCI-CQSZACIVSA-N -1 0 468.564 3.283 50 0 JGAARM Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)n2)c1 ZINC000008845872 554743952 /nfs/dbraw/zinc/74/39/52/554743952.db2.gz MWXXTOGIAOAOQE-UHFFFAOYSA-N -1 0 490.545 3.001 50 0 JGAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)[O-] ZINC000008876841 554772082 /nfs/dbraw/zinc/77/20/82/554772082.db2.gz LSCLRBHBXHQEAW-BVSLBCMMSA-N -1 0 480.565 3.016 50 0 biogenic JGAARM CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](CSC)C(=O)[O-])c12)OC(C)(C)CC3 ZINC000008877370 554772716 /nfs/dbraw/zinc/77/27/16/554772716.db2.gz DBRQRYIPQWOCIF-HNNXBMFYSA-N -1 0 463.552 3.160 50 0 biogenic JGAARM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(S(N)(=O)=O)c2)cc1 ZINC000008934383 554828839 /nfs/dbraw/zinc/82/88/39/554828839.db2.gz VCTZLTPHOLABIJ-UHFFFAOYSA-N -1 0 469.548 3.130 50 0 JGAARM Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)n2)c1 ZINC000008973616 554844981 /nfs/dbraw/zinc/84/49/81/554844981.db2.gz CNYKJXGSODVKNX-UHFFFAOYSA-N -1 0 467.532 3.051 50 0 JGAARM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=S)Nc4cccnc4)CC3)c(F)cc2c1=O ZINC000008993513 554853699 /nfs/dbraw/zinc/85/36/99/554853699.db2.gz SAWZGTYSYOILGR-UHFFFAOYSA-N -1 0 467.526 3.088 50 0 JGAARM CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000008995629 554856348 /nfs/dbraw/zinc/85/63/48/554856348.db2.gz VTHSSPXBDLVFRZ-KNQAVFIVSA-N -1 0 477.521 3.122 50 0 biogenic JGAARM C[C@@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009023026 554867204 /nfs/dbraw/zinc/86/72/04/554867204.db2.gz UZCRMGKGKGZKJW-CYBMUJFWSA-N -1 0 492.460 3.063 50 0 JGAARM CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000009096830 554895385 /nfs/dbraw/zinc/89/53/85/554895385.db2.gz BUKSWJKFAGHSGZ-UHFFFAOYSA-N -1 0 477.539 3.129 50 0 JGAARM O=C(NCc1ccc2c(c1)OCO2)c1ccccc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000009203481 554973781 /nfs/dbraw/zinc/97/37/81/554973781.db2.gz YIXVFABIFUKPSG-UHFFFAOYSA-N -1 0 493.541 3.273 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000009226080 554998810 /nfs/dbraw/zinc/99/88/10/554998810.db2.gz WTUXRCPBSNCCOQ-UHFFFAOYSA-N -1 0 457.895 3.341 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc2c1 ZINC000009335257 555102939 /nfs/dbraw/zinc/10/29/39/555102939.db2.gz DSZWWYQDCUCBMR-GJZGRUSLSA-N -1 0 491.591 3.365 50 0 JGAARM O=C([O-])CC1(CNC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CCCCC1 ZINC000009341817 555109392 /nfs/dbraw/zinc/10/93/92/555109392.db2.gz YBFSEPZRENBGGT-UHFFFAOYSA-N -1 0 455.555 3.038 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)cc1Br ZINC000009356423 555121347 /nfs/dbraw/zinc/12/13/47/555121347.db2.gz KYMSMIMVXVNGGF-CYBMUJFWSA-N -1 0 469.357 3.167 50 0 JGAARM CCOc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 ZINC000009373623 555135320 /nfs/dbraw/zinc/13/53/20/555135320.db2.gz KIRZJAPDTUAGAZ-UHFFFAOYSA-N -1 0 454.570 3.069 50 0 JGAARM CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)n2)cc1 ZINC000009410184 555176196 /nfs/dbraw/zinc/17/61/96/555176196.db2.gz ZTJRGTUVJNIGIL-UHFFFAOYSA-N -1 0 497.558 3.141 50 0 JGAARM Cc1c(NC(=O)c2cccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009495539 555280257 /nfs/dbraw/zinc/28/02/57/555280257.db2.gz JRAUFQWKSNQRGY-NHCUHLMSSA-N -1 0 474.517 3.342 50 0 JGAARM CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(Br)cc(Br)c1[O-] ZINC000009635134 555341584 /nfs/dbraw/zinc/34/15/84/555341584.db2.gz YNNTXSSKDRIHJW-UHFFFAOYSA-N -1 0 467.117 3.426 50 0 JGAARM C[C@H](NC(=O)CNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1ccc2ccccc2c1 ZINC000013235264 555370359 /nfs/dbraw/zinc/37/03/59/555370359.db2.gz WQIFXZGVQHGDPP-QMHKHESXSA-N -1 0 458.518 3.493 50 0 JGAARM C[C@H](NC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1ccc2ccccc2c1 ZINC000013235260 555370373 /nfs/dbraw/zinc/37/03/73/555370373.db2.gz WQIFXZGVQHGDPP-HJPURHCSSA-N -1 0 458.518 3.493 50 0 JGAARM CN(C)S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2Cl)c1 ZINC000009664560 555373947 /nfs/dbraw/zinc/37/39/47/555373947.db2.gz MJRYFKRQEJHNIS-UHFFFAOYSA-N -1 0 453.767 3.154 50 0 JGAARM CCOC(=O)[C@@H](C)NC(=O)Nc1ccc2nc([N-]S(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000013349130 555378841 /nfs/dbraw/zinc/37/88/41/555378841.db2.gz MDCOTHXWKMEKRO-CYBMUJFWSA-N -1 0 462.553 3.479 50 0 JGAARM Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)CC1=O ZINC000009668812 555382458 /nfs/dbraw/zinc/38/24/58/555382458.db2.gz GKQWNZBGSMEMQF-HNNXBMFYSA-N -1 0 456.549 3.244 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nncn1-c1cccc(Cl)c1 ZINC000013398125 555395220 /nfs/dbraw/zinc/39/52/20/555395220.db2.gz UYNJSDLHISBTRA-SFHVURJKSA-N -1 0 455.927 3.306 50 0 JGAARM Cn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1-c1ccccc1F ZINC000013417828 555397451 /nfs/dbraw/zinc/39/74/51/555397451.db2.gz AGHZGJYSZFAQIM-SFHVURJKSA-N -1 0 453.499 3.007 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccco2)N(C)C)ccc1C ZINC000009587029 555398419 /nfs/dbraw/zinc/39/84/19/555398419.db2.gz CPUNQHLOSCAZEG-IBGZPJMESA-N -1 0 457.552 3.430 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(SC)c4)c=3c2=O)cc1Cl ZINC000009674967 555400218 /nfs/dbraw/zinc/40/02/18/555400218.db2.gz XZYRGENANYOOMO-QZTJIDSGSA-N -1 0 459.915 3.002 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCCCC2)cc(OC)c1OC ZINC000009685330 555414253 /nfs/dbraw/zinc/41/42/53/555414253.db2.gz LBKKMNJVHHTDFH-UHFFFAOYSA-N -1 0 479.599 3.485 50 0 JGAARM Cc1ccc(C(=O)[O-])cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000009692370 555419359 /nfs/dbraw/zinc/41/93/59/555419359.db2.gz RRNBIVRGUGYYFI-IBGZPJMESA-N -1 0 496.570 3.226 50 0 JGAARM CN(C)S(=O)(=O)c1cc([N-]S(=O)(=O)c2c(F)cc(F)cc2Br)ccc1Cl ZINC000009612841 555446824 /nfs/dbraw/zinc/44/68/24/555446824.db2.gz PEASKOUXNWAWKJ-UHFFFAOYSA-N -1 0 489.747 3.432 50 0 JGAARM CCc1cc2c(cc1OCC(=O)N[C@H](C(=O)[O-])C(C)C)occ(-c1nncn1-c1ccccc1)c2=O ZINC000009616280 555453618 /nfs/dbraw/zinc/45/36/18/555453618.db2.gz SFDIGSAMMHXHMD-QHCPKHFHSA-N -1 0 490.516 3.207 50 0 JGAARM O=C(NCc1n[n-]c(=S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000013544014 555489428 /nfs/dbraw/zinc/48/94/28/555489428.db2.gz JXLHMHJMFDGGPQ-UHFFFAOYSA-N -1 0 457.581 3.034 50 0 JGAARM C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O ZINC000009764925 555490438 /nfs/dbraw/zinc/49/04/38/555490438.db2.gz DFQAWQUGESDOHZ-VWLOTQADSA-N -1 0 452.474 3.046 50 0 JGAARM COc1ccc([C@@H]2[C@@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc1Br ZINC000009776717 555495096 /nfs/dbraw/zinc/49/50/96/555495096.db2.gz LVQTXYMZLXRMEK-ZWKOTPCHSA-N -1 0 450.285 3.470 50 0 JGAARM COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2)cc1OC ZINC000013579051 555517637 /nfs/dbraw/zinc/51/76/37/555517637.db2.gz CLHANJRCNXPYIR-OALUTQOASA-N -1 0 482.489 3.105 50 0 JGAARM CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000013590385 555524775 /nfs/dbraw/zinc/52/47/75/555524775.db2.gz SGXQSPRABOPXPZ-WQRHYEAKSA-N -1 0 450.882 3.308 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)NCc3ccc(Cl)cc3)cs2)cc1 ZINC000009828635 555526436 /nfs/dbraw/zinc/52/64/36/555526436.db2.gz WQPBEHPSBDADQK-UHFFFAOYSA-N -1 0 451.957 3.465 50 0 JGAARM CC(=O)c1ccc(N2CCN(C(=O)Cc3csc([N-]S(=O)(=O)c4ccc(C)cc4)n3)CC2)cc1 ZINC000009828611 555526479 /nfs/dbraw/zinc/52/64/79/555526479.db2.gz DZLFCXYVBMRGCK-UHFFFAOYSA-N -1 0 498.630 3.346 50 0 JGAARM Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)sc21 ZINC000013644617 555549857 /nfs/dbraw/zinc/54/98/57/555549857.db2.gz IKPWYVNWWWBLGE-UHFFFAOYSA-N -1 0 482.469 3.497 50 0 JGAARM O=C(CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2F)cc1)N1CCCCCC1 ZINC000009971047 555568574 /nfs/dbraw/zinc/56/85/74/555568574.db2.gz HIJRLFTVEDEVPA-UHFFFAOYSA-N -1 0 467.950 3.412 50 0 JGAARM COC(=O)C1CCN(C(=O)c2ccc3nc([N-]S(=O)(=O)c4ccccc4)sc3c2)CC1 ZINC000013689785 555583484 /nfs/dbraw/zinc/58/34/84/555583484.db2.gz UFPTXTYFIDSCGK-UHFFFAOYSA-N -1 0 459.549 3.122 50 0 JGAARM CCOC(=O)N1CCN(C(=O)c2ccc3nc([N-]S(=O)(=O)c4ccc(F)cc4)sc3c2)CC1 ZINC000013690874 555585201 /nfs/dbraw/zinc/58/52/01/555585201.db2.gz SCJTYUQKNSVRHL-UHFFFAOYSA-N -1 0 492.554 3.151 50 0 JGAARM CN1CCN(C(=O)c2ccc3nc([N-]S(=O)(=O)c4ccc(Cl)cc4)sc3c2)CC1 ZINC000013727290 555601215 /nfs/dbraw/zinc/60/12/15/555601215.db2.gz HWWBZLFCJVHTAB-UHFFFAOYSA-N -1 0 450.973 3.138 50 0 JGAARM CCc1c([O-])nc(SCC(=O)Nc2ccc(Br)cn2)n(-c2ccccc2)c1=O ZINC000010034997 555602289 /nfs/dbraw/zinc/60/22/89/555602289.db2.gz BTCTZLQDBCDAOS-UHFFFAOYSA-N -1 0 461.341 3.389 50 0 JGAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c1 ZINC000013949564 555659020 /nfs/dbraw/zinc/65/90/20/555659020.db2.gz UJQZSVBNAYTMJS-OAHLLOKOSA-N -1 0 454.570 3.068 50 0 JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1 ZINC000010342332 555693798 /nfs/dbraw/zinc/69/37/98/555693798.db2.gz JWBHSYRYZCOWTL-UHFFFAOYSA-N -1 0 488.469 3.285 50 0 JGAARM CCC(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000020324184 555772215 /nfs/dbraw/zinc/77/22/15/555772215.db2.gz OWPSISXDDVBHFX-PGVNHDJNSA-N -1 0 474.517 3.097 50 0 JGAARM Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[n-]2)cc1 ZINC000020355890 555784709 /nfs/dbraw/zinc/78/47/09/555784709.db2.gz OAYHYLBTWGOASC-UHFFFAOYSA-N -1 0 494.392 3.404 50 0 JGAARM Cc1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1N1CCN(C(=O)N2CCCCC2)CC1 ZINC000014333274 555795122 /nfs/dbraw/zinc/79/51/22/555795122.db2.gz ATEQGVPROZGPPW-UHFFFAOYSA-N -1 0 494.621 3.467 50 0 JGAARM COc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(C)c3)c(=O)[n-]2)cc1 ZINC000011695395 555802207 /nfs/dbraw/zinc/80/22/07/555802207.db2.gz PUTLEYYIVAODHY-UHFFFAOYSA-N -1 0 485.504 3.350 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 ZINC000020550033 555806994 /nfs/dbraw/zinc/80/69/94/555806994.db2.gz BHOPTXQDKWCXCT-NTJSKJDOSA-N -1 0 454.320 3.494 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1ccc(C)c(N(C)C)c1 ZINC000020574798 555829578 /nfs/dbraw/zinc/82/95/78/555829578.db2.gz ROVWXKYYISVUAJ-UHFFFAOYSA-N -1 0 480.546 3.062 50 0 JGAARM Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](C(=O)NCC(=O)[O-])c4ccccc4)c(C)c3cc2c1C ZINC000011865598 555840450 /nfs/dbraw/zinc/84/04/50/555840450.db2.gz YRCQQJWAVBBIPY-DEOSSOPVSA-N -1 0 476.485 3.065 50 0 JGAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)occ3-c1ccccc1 ZINC000011865596 555840489 /nfs/dbraw/zinc/84/04/89/555840489.db2.gz HWYJSLWGTJWCQX-RUZDIDTESA-N -1 0 490.512 3.399 50 0 JGAARM Cc1oc2cc(OCC(=O)NCC(=O)[O-])ccc2c(=O)c1Oc1ccccc1Br ZINC000011866047 555841128 /nfs/dbraw/zinc/84/11/28/555841128.db2.gz BVTUPDUJOHBYOM-UHFFFAOYSA-N -1 0 462.252 3.236 50 0 JGAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(C(=O)CSC)CC2 ZINC000015000656 555845458 /nfs/dbraw/zinc/84/54/58/555845458.db2.gz VTEJHFBTJFQYCW-UHFFFAOYSA-N -1 0 468.622 3.200 50 0 JGAARM O=C(CSc1nc2c(-c3ccc(F)cc3)c[n-]n2c(=O)n1)NCCc1c[nH]c2ccccc12 ZINC000015107343 555877701 /nfs/dbraw/zinc/87/77/01/555877701.db2.gz RJQHBTSWJYITJK-UHFFFAOYSA-N -1 0 462.510 3.156 50 0 JGAARM CCn1nc(C)cc1C(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3ccccc3)c2C(=O)OC)C1 ZINC000012183832 555936083 /nfs/dbraw/zinc/93/60/83/555936083.db2.gz AYIXWANXYXWQKW-UHFFFAOYSA-N -1 0 488.591 3.059 50 0 JGAARM CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341902 555953827 /nfs/dbraw/zinc/95/38/27/555953827.db2.gz SHZZDTSNAUQEHJ-IBGZPJMESA-N -1 0 467.551 3.208 50 0 JGAARM CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341887 555953972 /nfs/dbraw/zinc/95/39/72/555953972.db2.gz ZIVGOWKIJWRRPF-GOSISDBHSA-N -1 0 455.515 3.338 50 0 JGAARM C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)[O-])[C@@H](C)OC1(C)C ZINC000015722360 555957190 /nfs/dbraw/zinc/95/71/90/555957190.db2.gz GBTYMCWKCJUKDT-ZSDSOXJFSA-N -1 0 452.507 3.350 50 0 JGAARM CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853730 555960611 /nfs/dbraw/zinc/96/06/11/555960611.db2.gz GWZSFAUQRMJBDA-HNNXBMFYSA-N -1 0 464.389 3.108 50 0 JGAARM Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)OCCn2nc3ccccn3c2=O)c(C)c1 ZINC000012521061 555991845 /nfs/dbraw/zinc/99/18/45/555991845.db2.gz XFLOMKVVXSKPBN-UHFFFAOYSA-N -1 0 480.546 3.079 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Br)cc5)no4)c=3c2=O)cc1F ZINC000023125903 556014311 /nfs/dbraw/zinc/01/43/11/556014311.db2.gz ZIFOZVIANOGBCY-IAGOWNOFSA-N -1 0 485.273 3.440 50 0 JGAARM CCNc1ccc(C(=O)OCC)cc1[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000023144578 556022981 /nfs/dbraw/zinc/02/29/81/556022981.db2.gz XWGDFOHJKUAOHL-UHFFFAOYSA-N -1 0 460.961 3.153 50 0 JGAARM COc1ccccc1NC(=O)c1ccc2c(c1)[nH]c(=O)c(S(=O)(=O)c1ccccc1)c2[O-] ZINC000015934813 556072527 /nfs/dbraw/zinc/07/25/27/556072527.db2.gz HGCZPNMPPXQUIP-UHFFFAOYSA-N -1 0 450.472 3.327 50 0 JGAARM Cc1ccc(-n2c(SCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])nnc2N2CCCC2)cc1 ZINC000012593688 556088863 /nfs/dbraw/zinc/08/88/63/556088863.db2.gz AXRDHJYVXIFXTR-FQEVSTJZSA-N -1 0 465.579 3.080 50 0 JGAARM 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CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101261185 569788263 /nfs/dbraw/zinc/78/82/63/569788263.db2.gz VUUJNOSMWGMYLH-PMACEKPBSA-N -1 0 480.456 3.085 50 0 JGAARM CC(C)c1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1 ZINC000101262490 569788330 /nfs/dbraw/zinc/78/83/30/569788330.db2.gz LXCOFKSZAUTVQD-PMACEKPBSA-N -1 0 460.450 3.082 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C(C)C)cc5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262686 569788391 /nfs/dbraw/zinc/78/83/91/569788391.db2.gz JMOCOVPCOCZJCJ-NHCUHLMSSA-N -1 0 476.493 3.371 50 0 JGAARM CC(C)Oc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)n2)cc1 ZINC000101271010 569788649 /nfs/dbraw/zinc/78/86/49/569788649.db2.gz AOILCJPTXDJCMR-OALUTQOASA-N -1 0 450.430 3.156 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000101270681 569788659 /nfs/dbraw/zinc/78/86/59/569788659.db2.gz OEKJAXFIDGCFOS-HOTGVXAUSA-N -1 0 471.246 3.132 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)Nc1ccc(Br)cc1 ZINC000101387169 569795631 /nfs/dbraw/zinc/79/56/31/569795631.db2.gz RHORIRFNDYPCRX-HZPDHXFCSA-N -1 0 462.691 3.034 50 0 JGAARM CSc1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c1 ZINC000101387863 569795722 /nfs/dbraw/zinc/79/57/22/569795722.db2.gz OZMICUXHWQEQNY-IRXDYDNUSA-N -1 0 474.340 3.103 50 0 JGAARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@H]1c1ccc(Br)cc1 ZINC000101495003 569799986 /nfs/dbraw/zinc/79/99/86/569799986.db2.gz PSBAKCBJJZAPOR-ZDUSSCGKSA-N -1 0 451.346 3.009 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)c=3c2=O)cc1OC ZINC000101893146 569807453 /nfs/dbraw/zinc/80/74/53/569807453.db2.gz NCYGJBKTCHXCML-SFTDATJTSA-N -1 0 492.492 3.034 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)c=3c2=O)cc1F ZINC000101893341 569807587 /nfs/dbraw/zinc/80/75/87/569807587.db2.gz LFJMTVZPOFADGN-PMACEKPBSA-N -1 0 464.457 3.465 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)c=3c2=O)cc1F ZINC000101893347 569807602 /nfs/dbraw/zinc/80/76/02/569807602.db2.gz LFJMTVZPOFADGN-VQTJNVASSA-N -1 0 464.457 3.465 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1 ZINC000101893804 569807680 /nfs/dbraw/zinc/80/76/80/569807680.db2.gz VKQYYJIFGKGQCB-SJORKVTESA-N -1 0 467.283 3.301 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1cccc(F)c1 ZINC000101893633 569807712 /nfs/dbraw/zinc/80/77/12/569807712.db2.gz QKVAVFFALAZNHO-HOTGVXAUSA-N -1 0 471.246 3.132 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)cc(OC)c1 ZINC000102289767 569812011 /nfs/dbraw/zinc/81/20/11/569812011.db2.gz NCMLPUPPTHHGCB-WOJBJXKFSA-N -1 0 488.562 3.188 50 0 JGAARM COc1cccc(-c2nc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)c(C)o2)c1OC ZINC000102479158 569813509 /nfs/dbraw/zinc/81/35/09/569813509.db2.gz VZVIFBOACIHLOY-RBUKOAKNSA-N -1 0 465.441 3.300 50 0 JGAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2ccc(F)c(C)c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102512971 569813696 /nfs/dbraw/zinc/81/36/96/569813696.db2.gz ASDXCUCHQSOSCI-UHFFFAOYSA-N -1 0 499.520 3.286 50 0 JGAARM COc1ccc(NC(=O)c2ccc(=O)n(C)c2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000040118655 569816408 /nfs/dbraw/zinc/81/64/08/569816408.db2.gz ZHYFBRMAXFOYEZ-UHFFFAOYSA-N -1 0 492.351 3.210 50 0 JGAARM O=C(Nc1nnc([N-]S(=O)(=O)c2ccccc2)s1)c1cccc(I)c1 ZINC000040139409 569817705 /nfs/dbraw/zinc/81/77/05/569817705.db2.gz LAKWTLCLDFTEAO-UHFFFAOYSA-N -1 0 486.316 3.196 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cc(C)cc(Br)c2[O-])cc1 ZINC000040151803 569820035 /nfs/dbraw/zinc/82/00/35/569820035.db2.gz UJTPANYPTBHUBN-UHFFFAOYSA-N -1 0 455.374 3.424 50 0 JGAARM NC(=O)c1c(SCC(=O)NCc2ccc(Cl)c(Cl)c2)sc2c1[nH]c(=O)cc2[O-] ZINC000040285891 569823561 /nfs/dbraw/zinc/82/35/61/569823561.db2.gz ZSWYXAAIEPRRIU-UHFFFAOYSA-N -1 0 458.348 3.109 50 0 JGAARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)cc1 ZINC000040450192 569828221 /nfs/dbraw/zinc/82/82/21/569828221.db2.gz YKKYWAUANXBFGB-UHFFFAOYSA-N -1 0 452.330 3.117 50 0 JGAARM CCCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[n-]2)cc1OC ZINC000040426162 569827932 /nfs/dbraw/zinc/82/79/32/569827932.db2.gz FLPGBYHCBNHDRJ-UHFFFAOYSA-N -1 0 452.511 3.169 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)c1 ZINC000040450155 569828153 /nfs/dbraw/zinc/82/81/53/569828153.db2.gz JRFNTZVHDMYJPT-UHFFFAOYSA-N -1 0 455.330 3.176 50 0 JGAARM COc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000103047879 569832196 /nfs/dbraw/zinc/83/21/96/569832196.db2.gz BFXNHDJHKIBJJS-UHFFFAOYSA-N -1 0 482.493 3.053 50 0 JGAARM C[C@@H]1C[C@@H](C)CN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc32)C1 ZINC000103232094 569833964 /nfs/dbraw/zinc/83/39/64/569833964.db2.gz YDASVKPMJXOUAV-MDZRGWNJSA-N -1 0 458.609 3.085 50 0 JGAARM COc1cc(CCNC(C)=O)c([N-]S(=O)(=O)c2cc(Cl)c(C)cc2OC)cc1OC ZINC000041107864 569837711 /nfs/dbraw/zinc/83/77/11/569837711.db2.gz SQMGLHPZPWYIAB-UHFFFAOYSA-N -1 0 456.948 3.154 50 0 JGAARM CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])n(C)c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000104169747 569842330 /nfs/dbraw/zinc/84/23/30/569842330.db2.gz GZNDKIVNEHDQGZ-NRFANRHFSA-N -1 0 450.926 3.344 50 0 JGAARM COC(=O)[C@@]([N-]S(=O)(=O)c1ccc(NC(C)=O)cc1)(c1c[nH]c2ccccc21)C(F)(F)F ZINC000049548460 569848670 /nfs/dbraw/zinc/84/86/70/569848670.db2.gz VQWBZQFXYAZXPC-IBGZPJMESA-N -1 0 469.441 3.035 50 0 JGAARM O=C([O-])[C@@H]1[C@H]2C[C@@H]3[C@H]4[C@H]2Sc2[nH]c(=O)sc2[C@H]4c2cc(Br)ccc2OC(=O)[C@@H]31 ZINC000238950787 570048351 /nfs/dbraw/zinc/04/83/51/570048351.db2.gz ZMJMJBZJCZCMAU-STDCODIRSA-N -1 0 480.361 3.307 50 0 JGAARM COc1cc(OC)c([C@@H]2NC(=O)N(C)[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000245245250 570058943 /nfs/dbraw/zinc/05/89/43/570058943.db2.gz CPXMZWXXWGJXLS-JTDSTZFVSA-N -1 0 474.457 3.220 50 0 JGAARM O=C([O-])CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccco3)[C@@H]2C1=O ZINC000247637775 570068625 /nfs/dbraw/zinc/06/86/25/570068625.db2.gz FLCCNUYNBCEBCN-NUNYAUJKSA-N -1 0 488.587 3.148 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccccc3)[C@@H]2C1=O ZINC000248242081 570076602 /nfs/dbraw/zinc/07/66/02/570076602.db2.gz OVPDZABTUZMGJQ-IRLPNBRMSA-N -1 0 484.599 3.019 50 0 JGAARM CC[C@H](C)[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252539175 570083255 /nfs/dbraw/zinc/08/32/55/570083255.db2.gz NVNOPLSRTSMGCB-AABGDIPYSA-N -1 0 483.650 3.464 50 0 JGAARM O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1 ZINC000252602999 570085245 /nfs/dbraw/zinc/08/52/45/570085245.db2.gz FNUYSIKPHLGRIT-UHFFFAOYSA-N -1 0 454.878 3.459 50 0 JGAARM COc1cc([C@@H](CC(=O)NCCc2c[nH]cn2)c2c([O-])c3ccccc3oc2=O)cc(OC)c1OC ZINC000253470524 570099028 /nfs/dbraw/zinc/09/90/28/570099028.db2.gz BFVWMXQTCNXXRO-GOSISDBHSA-N -1 0 493.516 3.128 50 0 JGAARM COc1ccc(CCNC(=O)C[C@@H](c2cc3c(c(OC)c2)OCO3)c2c([O-])cc(C)oc2=O)cc1 ZINC000253470803 570099125 /nfs/dbraw/zinc/09/91/25/570099125.db2.gz FMNHAOMOAPZCHL-IBGZPJMESA-N -1 0 481.501 3.281 50 0 JGAARM CCOc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000022627368 126344957 /nfs/dbraw/zinc/34/49/57/126344957.db2.gz BMOJBCZBSPINEQ-LJQANCHMSA-N -1 0 467.551 3.344 50 0 JGAARM CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)cc2)c1C ZINC000001046660 194008758 /nfs/dbraw/zinc/00/87/58/194008758.db2.gz ROXQFHUNXBVZRT-UHFFFAOYSA-N -1 0 456.524 3.485 50 0 JGAARM CCN1C(=O)c2cccc3c2c1ccc3S(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001052741 194010692 /nfs/dbraw/zinc/01/06/92/194010692.db2.gz FIRPJTOEHORZIO-IBGZPJMESA-N -1 0 463.515 3.275 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)NCc4ccccc4)CC3)cc21 ZINC000001440908 194121106 /nfs/dbraw/zinc/12/11/06/194121106.db2.gz XZQHBEZEPSSSLH-UHFFFAOYSA-N -1 0 468.554 3.055 50 0 JGAARM CCCCOc1ccccc1C1(C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])CCCC1 ZINC000001805487 194143552 /nfs/dbraw/zinc/14/35/52/194143552.db2.gz CFWDJJGYLRUXCE-CMKODMSKSA-N -1 0 460.596 3.309 50 0 biogenic JGAARM CCCCOc1ccccc1C1(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)[O-])CCCC1 ZINC000001805489 194143671 /nfs/dbraw/zinc/14/36/71/194143671.db2.gz CFWDJJGYLRUXCE-BJLQDIEVSA-N -1 0 460.596 3.309 50 0 biogenic JGAARM Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-])c(C)c3cc2c1C ZINC000002111215 194156952 /nfs/dbraw/zinc/15/69/52/194156952.db2.gz CGJKRMGTEDSMLD-IBGZPJMESA-N -1 0 470.522 3.129 50 0 biogenic JGAARM Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)[O-])c4ccccc4)c(C)c3cc2c1C ZINC000002138386 194157468 /nfs/dbraw/zinc/15/74/68/194157468.db2.gz MSXOSDJERSCOQW-XMMPIXPASA-N -1 0 476.485 3.065 50 0 biogenic JGAARM CCN(CCCNC(=O)CC[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)c1cccc(C)c1 ZINC000002965558 194184212 /nfs/dbraw/zinc/18/42/12/194184212.db2.gz FBSLHEWSZSUXFW-OAQYLSRUSA-N -1 0 463.607 3.476 50 0 JGAARM CCN(CCCNC(=O)CC[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)c1cccc(C)c1 ZINC000002965555 194184238 /nfs/dbraw/zinc/18/42/38/194184238.db2.gz FBSLHEWSZSUXFW-NRFANRHFSA-N -1 0 463.607 3.476 50 0 JGAARM O=C(C[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000002966986 194184758 /nfs/dbraw/zinc/18/47/58/194184758.db2.gz SRULJOPHMNLTJG-GOSISDBHSA-N -1 0 487.507 3.112 50 0 JGAARM O=C([O-])CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1-c1ccc(F)cc1 ZINC000003052161 194219576 /nfs/dbraw/zinc/21/95/76/194219576.db2.gz FCJOHJGFMPQGEV-UHFFFAOYSA-N -1 0 453.451 3.225 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1 ZINC000003239986 194248116 /nfs/dbraw/zinc/24/81/16/194248116.db2.gz ZZPYFODCQIIELK-UHFFFAOYSA-N -1 0 480.542 3.238 50 0 JGAARM COc1ccc(NC(=O)CNC(=O)c2ccc(C)s2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003324688 194282335 /nfs/dbraw/zinc/28/23/35/194282335.db2.gz KARNHDQUMRGOSD-UHFFFAOYSA-N -1 0 477.539 3.374 50 0 JGAARM O=C([O-])C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)CC1 ZINC000003330926 194285673 /nfs/dbraw/zinc/28/56/73/194285673.db2.gz HHRFLHIXEVSTDC-UHFFFAOYSA-N -1 0 457.939 3.454 50 0 JGAARM O=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Br)ccc1Br ZINC000003316123 194278844 /nfs/dbraw/zinc/27/88/44/194278844.db2.gz AIFHWZRDUTXXBE-ZDUSSCGKSA-N -1 0 463.147 3.186 50 0 JGAARM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)[O-] ZINC000003830692 194362155 /nfs/dbraw/zinc/36/21/55/194362155.db2.gz YFAGHNZHGGCZAX-CPUCHLNUSA-N -1 0 470.334 3.202 50 0 JGAARM O=C([O-])c1cc(I)cc(I)c1I ZINC000003860959 194364992 /nfs/dbraw/zinc/36/49/92/194364992.db2.gz ZMZGFLUUZLELNE-UHFFFAOYSA-N -1 0 499.811 3.199 50 0 in-vitro JGAARM O=C([O-])c1sccc1S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000004481056 194390859 /nfs/dbraw/zinc/39/08/59/194390859.db2.gz KLEYHCJUNMGZKE-UHFFFAOYSA-N -1 0 455.867 3.024 50 0 JGAARM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCC(=O)NCc2ccco2)c1C ZINC000009222902 194608611 /nfs/dbraw/zinc/60/86/11/194608611.db2.gz ZQUBWFZRCAYUHZ-UHFFFAOYSA-N -1 0 469.563 3.360 50 0 JGAARM COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=O)c(S(=O)(=O)c2ccc(OC)cc2)c3[O-])cc1 ZINC000009429636 194773007 /nfs/dbraw/zinc/77/30/07/194773007.db2.gz ZFKXDUJBFGRYEV-UHFFFAOYSA-N -1 0 494.525 3.014 50 0 JGAARM COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1 ZINC000009886195 195014818 /nfs/dbraw/zinc/01/48/18/195014818.db2.gz FSQMTMGFPLOKQV-KPKJPENVSA-N -1 0 472.548 3.319 50 0 JGAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000012631065 195063280 /nfs/dbraw/zinc/06/32/80/195063280.db2.gz SLHOCDVAMMIDHJ-CYBMUJFWSA-N -1 0 474.516 3.462 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCNC(=O)c3ccco3)ccc2Cl)cc1 ZINC000012631187 195063392 /nfs/dbraw/zinc/06/33/92/195063392.db2.gz WNGMKHUZVCMRCN-UHFFFAOYSA-N -1 0 491.953 3.292 50 0 JGAARM CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000012631476 195063827 /nfs/dbraw/zinc/06/38/27/195063827.db2.gz UIYIEZIONKMMCF-OEXZBZRSSA-N -1 0 496.545 3.260 50 0 JGAARM COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H](CCSC)C(=O)[O-])c(C)c13)CCC(C)(C)O2 ZINC000012901702 195177832 /nfs/dbraw/zinc/17/78/32/195177832.db2.gz BFJHTIRIBVUVCT-HNNXBMFYSA-N -1 0 463.552 3.079 50 0 biogenic JGAARM O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000020737406 195213623 /nfs/dbraw/zinc/21/36/23/195213623.db2.gz SKVILEPKTYOTCY-IBGZPJMESA-N -1 0 478.368 3.063 50 0 JGAARM COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(=O)[n-]2)c1 ZINC000020860974 195233211 /nfs/dbraw/zinc/23/32/11/195233211.db2.gz USYYICOKOOSUSX-UHFFFAOYSA-N -1 0 495.966 3.004 50 0 JGAARM COC(=O)c1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)[n-]c2ccccc2c1=O ZINC000020981923 195259023 /nfs/dbraw/zinc/25/90/23/195259023.db2.gz HCKHTTAPTNTCEL-UHFFFAOYSA-N -1 0 458.492 3.071 50 0 JGAARM CCOC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]c3cc(OC)c(OC)c(OC)c3)s2)on1 ZINC000020994814 195263355 /nfs/dbraw/zinc/26/33/55/195263355.db2.gz FIDJDVCRXAVIHD-UHFFFAOYSA-N -1 0 468.509 3.406 50 0 JGAARM COc1ccc(C(=O)NC[C@@H](c2ccco2)N(C)C)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000021903117 195329011 /nfs/dbraw/zinc/32/90/11/195329011.db2.gz NXFLUNYEOMEWCV-IBGZPJMESA-N -1 0 457.552 3.430 50 0 JGAARM Cc1c(C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000059250625 195396420 /nfs/dbraw/zinc/39/64/20/195396420.db2.gz WIMMATBQIKHKDX-UHFFFAOYSA-N -1 0 450.851 3.428 50 0 JGAARM CCC(CC)C(=O)Nc1ccc(Oc2cc(C(=O)[O-])nn2C)c(S(=O)(=O)N[C@@H](C)CC)c1 ZINC000096317638 130061627 /nfs/dbraw/zinc/06/16/27/130061627.db2.gz ZWAOJYAIWHERME-ZDUSSCGKSA-N -1 0 466.560 3.362 50 0 JGAARM CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008790826 519388286 /nfs/dbraw/zinc/38/82/86/519388286.db2.gz GASZDIULMREVBT-QUCCMNQESA-N -1 0 489.613 3.076 50 0 biogenic JGAARM CC(=O)Nc1ccc(C)cc1S(=O)(=O)[N-]c1ccc(C2(C(=O)NC[C@H]3CCCO3)CC2)cc1 ZINC000033115316 519714428 /nfs/dbraw/zinc/71/44/28/519714428.db2.gz FIDHYRSPMMHIAY-HXUWFJFHSA-N -1 0 471.579 3.081 50 0 JGAARM CC(=O)Nc1ccc(C)cc1S(=O)(=O)[N-]c1ccc(C2(C(=O)NC[C@@H]3CCCO3)CC2)cc1 ZINC000033115315 519714536 /nfs/dbraw/zinc/71/45/36/519714536.db2.gz FIDHYRSPMMHIAY-FQEVSTJZSA-N -1 0 471.579 3.081 50 0 JGAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4C)ccc3n2)CC1 ZINC000033260655 519877106 /nfs/dbraw/zinc/87/71/06/519877106.db2.gz NGHFFVPBGVIOFV-UHFFFAOYSA-N -1 0 489.576 3.142 50 0 JGAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000016682346 520489025 /nfs/dbraw/zinc/48/90/25/520489025.db2.gz CWDTVUUBRSOUGO-JKALPCAWSA-N -1 0 482.945 3.150 50 0 JGAARM CCOC(=O)C[C@H](NC(=O)Nc1ccc2nc([N-]S(C)(=O)=O)sc2c1)c1ccccc1 ZINC000013348770 520887139 /nfs/dbraw/zinc/88/71/39/520887139.db2.gz GRFVIFOWZUQFLZ-INIZCTEOSA-N -1 0 462.553 3.484 50 0 JGAARM CCOc1ccc(CNC(=O)Cn2c([O-])nc3c(-c4ccc(F)cc4)c[nH]c3c2=O)cc1OCC ZINC000033038057 520987227 /nfs/dbraw/zinc/98/72/27/520987227.db2.gz ANUUUHNLAQSXNQ-UHFFFAOYSA-N -1 0 480.496 3.350 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Br)cc5)no4)c=3c2=O)cc1 ZINC000038652516 521039143 /nfs/dbraw/zinc/03/91/43/521039143.db2.gz LIBGFZILODBWJA-QZTJIDSGSA-N -1 0 497.309 3.391 50 0 JGAARM CCN(CC[NH+](C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000033253985 521041848 /nfs/dbraw/zinc/04/18/48/521041848.db2.gz FHQCBIGODPIMTP-UHFFFAOYSA-N -1 0 455.964 3.236 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)[nH]n2)cc1 ZINC000032985011 521131144 /nfs/dbraw/zinc/13/11/44/521131144.db2.gz IVZGBDOTAGMPAA-GOSISDBHSA-N -1 0 483.594 3.269 50 0 JGAARM CCOc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000022627371 521231248 /nfs/dbraw/zinc/23/12/48/521231248.db2.gz BMOJBCZBSPINEQ-IBGZPJMESA-N -1 0 467.551 3.344 50 0 JGAARM CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(F)c2)C1 ZINC000033253875 521303550 /nfs/dbraw/zinc/30/35/50/521303550.db2.gz YNLIVNXTGNUITD-HNNXBMFYSA-N -1 0 450.488 3.104 50 0 JGAARM CCS(=O)(=O)Nc1ccc2nc(N3CCN(c4ccccc4F)CC3)cc(C(=O)[O-])c2c1 ZINC000032985171 521685659 /nfs/dbraw/zinc/68/56/59/521685659.db2.gz OGQQLLBFVQRDEP-UHFFFAOYSA-N -1 0 458.515 3.160 50 0 JGAARM CCCN1C(=O)c2c(C(=O)[N-]c3c(F)c(F)cc(F)c3F)ncn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000035427656 521702120 /nfs/dbraw/zinc/70/21/20/521702120.db2.gz KJYFVWIOZMOOOL-HSZRJFAPSA-N -1 0 495.477 3.375 50 0 JGAARM CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)n1 ZINC000008606746 521787905 /nfs/dbraw/zinc/78/79/05/521787905.db2.gz SVJQLHRSFPPSCF-UHFFFAOYSA-N -1 0 464.960 3.394 50 0 JGAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCC3)c2)cc1 ZINC000033307598 522133742 /nfs/dbraw/zinc/13/37/42/522133742.db2.gz LVZRDKDIGQJBSV-UHFFFAOYSA-N -1 0 488.591 3.130 50 0 JGAARM COc1cc(C)c(C)cc1S(=O)(=O)[N-]c1cccc(-c2ccc(N3CCOCC3)nn2)c1 ZINC000008609787 522189260 /nfs/dbraw/zinc/18/92/60/522189260.db2.gz HMQGOWAKJXHLIE-UHFFFAOYSA-N -1 0 454.552 3.406 50 0 JGAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc2c(cc1Br)C[C@H](C)N2C(C)=O ZINC000044139559 522283872 /nfs/dbraw/zinc/28/38/72/522283872.db2.gz QRVFHYPOOLUHLW-NSHDSACASA-N -1 0 467.341 3.334 50 0 JGAARM CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853736 522536933 /nfs/dbraw/zinc/53/69/33/522536933.db2.gz LPBUZYZPHJQHBL-HNNXBMFYSA-N -1 0 464.389 3.108 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)cc(OC)c1 ZINC000033255764 522754098 /nfs/dbraw/zinc/75/40/98/522754098.db2.gz NCMLPUPPTHHGCB-PMACEKPBSA-N -1 0 488.562 3.188 50 0 JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)s1 ZINC000004184961 522778666 /nfs/dbraw/zinc/77/86/66/522778666.db2.gz NJLQFKDKZABVBD-JXMROGBWSA-N -1 0 463.566 3.021 50 0 JGAARM CCn1cc(Br)c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)n1 ZINC000002778892 523310180 /nfs/dbraw/zinc/31/01/80/523310180.db2.gz PUJWTWGTHKMVBI-VIFPVBQESA-N -1 0 450.362 3.254 50 0 JGAARM CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c12 ZINC000002133042 523742047 /nfs/dbraw/zinc/74/20/47/523742047.db2.gz PXNSDLLOUZIXME-VBKZILBWSA-N -1 0 478.501 3.430 50 0 biogenic JGAARM CCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c12 ZINC000002131318 523742455 /nfs/dbraw/zinc/74/24/55/523742455.db2.gz XAMMZKWYUMKNPJ-LJQANCHMSA-N -1 0 464.474 3.042 50 0 biogenic JGAARM CN(C(=O)COC(=O)c1ccccc1[N-]S(C)(=O)=O)[C@@]1(c2ccccc2Cl)CCCCC1=O ZINC000021736425 523830159 /nfs/dbraw/zinc/83/01/59/523830159.db2.gz YIAKWPPHEWNWHL-HSZRJFAPSA-N -1 0 492.981 3.365 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](CC(=O)N1CCCC1)CS2 ZINC000033290395 523844470 /nfs/dbraw/zinc/84/44/70/523844470.db2.gz CHGHFQIYZJMPFS-MRXNPFEDSA-N -1 0 489.619 3.477 50 0 JGAARM CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC[C@H](C[NH+]3CCCC3)C2)cc1 ZINC000021883453 524016334 /nfs/dbraw/zinc/01/63/34/524016334.db2.gz BUJMMYJWBZZGIB-LJQANCHMSA-N -1 0 472.611 3.455 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000004282168 524117963 /nfs/dbraw/zinc/11/79/63/524117963.db2.gz AWDRATDZQPNJFN-VAYUFCLWSA-N -1 0 499.714 3.397 50 0 endogenous,in-man JGAARM Cc1ccc(C)c(N2CCN(C(=O)Cn3c([O-])nc4c(-c5ccccc5F)c[nH]c4c3=O)CC2)c1 ZINC000033038101 524123770 /nfs/dbraw/zinc/12/37/70/524123770.db2.gz XQYMFUWNDFZUFS-UHFFFAOYSA-N -1 0 475.524 3.202 50 0 JGAARM Cc1cccc(C(=O)Nc2ccc(N3CCN(CC(=O)NCc4cccs4)CC3)cc2C(=O)[O-])c1 ZINC000045967676 524218529 /nfs/dbraw/zinc/21/85/29/524218529.db2.gz WOOBDGLZNCAQNV-UHFFFAOYSA-N -1 0 492.601 3.445 50 0 JGAARM Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)sc2n1 ZINC000006238723 524342173 /nfs/dbraw/zinc/34/21/73/524342173.db2.gz ANHRKVVELHTJKX-UHFFFAOYSA-N -1 0 454.537 3.338 50 0 JGAARM COc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)N3CCCCCC3)CC2)cc1C(=O)[O-] ZINC000045967798 524357255 /nfs/dbraw/zinc/35/72/55/524357255.db2.gz BNFJQFUIHWTAFF-UHFFFAOYSA-N -1 0 494.592 3.170 50 0 JGAARM COc1ccc(NC(=O)CNC(=O)/C=C/c2ccccc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000033028748 524496655 /nfs/dbraw/zinc/49/66/55/524496655.db2.gz UWJDGOVPQIUNMY-VGOFMYFVSA-N -1 0 483.521 3.403 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC ZINC000033123245 524642785 /nfs/dbraw/zinc/64/27/85/524642785.db2.gz UCRWRGUVEHDCPG-UHFFFAOYSA-N -1 0 470.507 3.049 50 0 JGAARM Cc1ccc(CSc2nnc([N-]C(=O)c3nc(S(C)(=O)=O)ncc3Cl)s2)cc1 ZINC000016751799 524650719 /nfs/dbraw/zinc/65/07/19/524650719.db2.gz AGHSVSJIYQILAO-UHFFFAOYSA-N -1 0 455.974 3.238 50 0 JGAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc3nnc(-c4cccc(Br)c4)n3n2)c1 ZINC000033277246 524882041 /nfs/dbraw/zinc/88/20/41/524882041.db2.gz AWVWRHMFRVMDGU-UHFFFAOYSA-N -1 0 490.339 3.372 50 0 JGAARM Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)CC2=O)cc1 ZINC000006229227 524980357 /nfs/dbraw/zinc/98/03/57/524980357.db2.gz AEXMXKXAOIRHKH-HNNXBMFYSA-N -1 0 456.549 3.244 50 0 JGAARM CS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2nnc(SCc3ccc(F)cc3)s2)n1 ZINC000016751837 525284783 /nfs/dbraw/zinc/28/47/83/525284783.db2.gz LSHWTKCVEIITHC-UHFFFAOYSA-N -1 0 459.937 3.069 50 0 JGAARM COc1ccc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccc(F)cc4)c32)cc1OCC(N)=O ZINC000040283781 525405154 /nfs/dbraw/zinc/40/51/54/525405154.db2.gz LZUYLHNSIJKGNZ-OAHLLOKOSA-N -1 0 453.426 3.311 50 0 JGAARM COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc4nc([N-]S(C)(=O)=O)sc4c3)n[nH]c1-2 ZINC000021883090 525535697 /nfs/dbraw/zinc/53/56/97/525535697.db2.gz MXJKKRYQHNWPOA-UHFFFAOYSA-N -1 0 469.548 3.417 50 0 JGAARM CSCC[C@@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000016183214 525548935 /nfs/dbraw/zinc/54/89/35/525548935.db2.gz HYVGYNVPDADYCV-MBFWDRTGSA-N -1 0 467.341 3.136 50 0 JGAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)NC3CCCCC3)[n-]c2=O)cc1Cl ZINC000012414592 525632011 /nfs/dbraw/zinc/63/20/11/525632011.db2.gz XRVCNWDVVOCRJY-UHFFFAOYSA-N -1 0 455.989 3.106 50 0 JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)cc2)n1 ZINC000011916049 525699621 /nfs/dbraw/zinc/69/96/21/525699621.db2.gz SSLDGBRKYGDIMG-UHFFFAOYSA-N -1 0 493.501 3.264 50 0 JGAARM Cc1ccc(C(=O)N[C@@H](c2nnc(-c3cc(=O)c4cc(C)ccc4o3)o2)[P@@](=O)([O-])O)cc1 ZINC000041154285 526199586 /nfs/dbraw/zinc/19/95/86/526199586.db2.gz LKTBGKFOKKYZSH-OAQYLSRUSA-N -1 0 455.363 3.066 50 0 JGAARM Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)c(C)c3)cn2CC(=O)N2CCOCC2)n1 ZINC000033307928 526301030 /nfs/dbraw/zinc/30/10/30/526301030.db2.gz ZLYXWWFQDDVVNL-UHFFFAOYSA-N -1 0 478.571 3.027 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)ccc1NC(=O)C1CCC1 ZINC000035482720 526348406 /nfs/dbraw/zinc/34/84/06/526348406.db2.gz UFULUTQMMPGPNL-UHFFFAOYSA-N -1 0 454.502 3.023 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCCC3)CC2)nc2ccc(NC(=O)C3CCC3)cc21 ZINC000033260889 526349188 /nfs/dbraw/zinc/34/91/88/526349188.db2.gz LCWXGYKTDGLTQV-UHFFFAOYSA-N -1 0 493.608 3.196 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000012507901 527257964 /nfs/dbraw/zinc/25/79/64/527257964.db2.gz UXJWUFFDZVDWQV-QGZVFWFLSA-N -1 0 480.550 3.160 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 ZINC000009190945 527258256 /nfs/dbraw/zinc/25/82/56/527258256.db2.gz HZIICSJSIITYSV-INIZCTEOSA-N -1 0 488.566 3.113 50 0 JGAARM Nc1c2cc3c(nc2sc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)CCC3 ZINC000006238722 527437653 /nfs/dbraw/zinc/43/76/53/527437653.db2.gz FMJAPWABPXBEEW-UHFFFAOYSA-N -1 0 466.548 3.210 50 0 JGAARM O=C([O-])CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br ZINC000002918251 527589550 /nfs/dbraw/zinc/58/95/50/527589550.db2.gz KXKYYFPEWPBLQH-LFIBNONCSA-N -1 0 451.704 3.464 50 0 JGAARM COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])CC1 ZINC000000627363 553715179 /nfs/dbraw/zinc/71/51/79/553715179.db2.gz GHNUGBRXHLTMCU-OALUTQOASA-N -1 0 465.550 3.487 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)nn1 ZINC000000644319 553725514 /nfs/dbraw/zinc/72/55/14/553725514.db2.gz REWWDXNOQSKTDQ-UHFFFAOYSA-N -1 0 463.313 3.301 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncn1 ZINC000000712196 553766967 /nfs/dbraw/zinc/76/69/67/553766967.db2.gz YFCOWPFIHZHYQV-UHFFFAOYSA-N -1 0 463.313 3.301 50 0 JGAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)cc1 ZINC000000712359 553767249 /nfs/dbraw/zinc/76/72/49/553767249.db2.gz BSVVBBLOMLSNDZ-UHFFFAOYSA-N -1 0 495.439 3.039 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000000916164 553846802 /nfs/dbraw/zinc/84/68/02/553846802.db2.gz LRUMGFCLOFSVCP-UHFFFAOYSA-N -1 0 490.559 3.376 50 0 JGAARM O=C(COc1ccccc1Br)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000000943121 553877868 /nfs/dbraw/zinc/87/78/68/553877868.db2.gz YURWMGAQESTKQW-UHFFFAOYSA-N -1 0 463.313 3.057 50 0 JGAARM Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)NCC(=O)[O-])c(C)c3cc2c1-c1ccccc1 ZINC000002112960 554051548 /nfs/dbraw/zinc/05/15/48/554051548.db2.gz VAKKFFVNVCSLAE-UHFFFAOYSA-N -1 0 476.485 3.073 50 0 biogenic JGAARM Cc1c2occ(C(C)(C)C)c2cc2c(C)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc12 ZINC000002113117 554051670 /nfs/dbraw/zinc/05/16/70/554051670.db2.gz JXHDLHVFDBZEDL-IBGZPJMESA-N -1 0 499.564 3.404 50 0 biogenic JGAARM COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)[O-])ccc32)cc1 ZINC000002122385 554056557 /nfs/dbraw/zinc/05/65/57/554056557.db2.gz NVMAUAQYBHFRIK-QHCPKHFHSA-N -1 0 489.480 3.365 50 0 biogenic JGAARM Cc1c(O)ccc2c(C)c(CCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc12 ZINC000002127972 554058837 /nfs/dbraw/zinc/05/88/37/554058837.db2.gz OKYKXBCOGZRQEQ-HXUWFJFHSA-N -1 0 464.474 3.047 50 0 biogenic JGAARM Cc1cc(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)cc(=O)oc2c1 ZINC000002130336 554059940 /nfs/dbraw/zinc/05/99/40/554059940.db2.gz RECFGSCXLBEPBT-IFXJQAMLSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002130347 554059941 /nfs/dbraw/zinc/05/99/41/554059941.db2.gz OTNUSLLCPRSWQE-ZSEKCTLFSA-N -1 0 464.474 3.122 50 0 biogenic JGAARM Cc1c(C)c2ccc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2oc1=O ZINC000002130339 554059952 /nfs/dbraw/zinc/05/99/52/554059952.db2.gz YJAXREVEYXNNRU-VFNWGFHPSA-N -1 0 478.501 3.485 50 0 biogenic JGAARM Cc1c(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002131250 554060247 /nfs/dbraw/zinc/06/02/47/554060247.db2.gz QDRDQVQELXPBPP-RCDICMHDSA-N -1 0 490.512 3.356 50 0 biogenic JGAARM Cc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(Cl)cc12 ZINC000002137671 554062682 /nfs/dbraw/zinc/06/26/82/554062682.db2.gz YQMNGSBOQZDYSX-GOSISDBHSA-N -1 0 470.865 3.133 50 0 biogenic JGAARM CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002160787 554074009 /nfs/dbraw/zinc/07/40/09/554074009.db2.gz VOKULIPOWQVFNM-OAQYLSRUSA-N -1 0 478.501 3.432 50 0 biogenic JGAARM O=C([O-])c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)cc1Cl ZINC000002169516 554076113 /nfs/dbraw/zinc/07/61/13/554076113.db2.gz HKPLSJLNRWKBNF-LICLKQGHSA-N -1 0 476.894 3.193 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=O)Nc4cccc5ccccc54)CC3)nc21 ZINC000002284245 554132385 /nfs/dbraw/zinc/13/23/85/554132385.db2.gz SNCBZXLZIAPUMY-UHFFFAOYSA-N -1 0 472.505 3.017 50 0 JGAARM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N[N-]S(=O)(=O)c1ccccc1 ZINC000002316694 554146075 /nfs/dbraw/zinc/14/60/75/554146075.db2.gz FAPMPIOTOAOJMB-UHFFFAOYSA-N -1 0 485.374 3.455 50 0 JGAARM Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)c1 ZINC000002653219 554269170 /nfs/dbraw/zinc/26/91/70/554269170.db2.gz ARNHYGFBAJQKHT-UHFFFAOYSA-N -1 0 475.567 3.194 50 0 JGAARM COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000002814609 554362243 /nfs/dbraw/zinc/36/22/43/554362243.db2.gz LJFYRLGCXBYNAN-VCHYOVAHSA-N -1 0 457.460 3.182 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)nc(OC)n1 ZINC000002848302 554377085 /nfs/dbraw/zinc/37/70/85/554377085.db2.gz SRCWZFCAHWLFBM-UHFFFAOYSA-N -1 0 486.550 3.436 50 0 JGAARM O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)s1 ZINC000002857659 554384298 /nfs/dbraw/zinc/38/42/98/554384298.db2.gz BHVAUUGJCCNAPK-UHFFFAOYSA-N -1 0 451.389 3.096 50 0 JGAARM CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)n1 ZINC000002884983 554405812 /nfs/dbraw/zinc/40/58/12/554405812.db2.gz WXUIXHNYPXDFLK-UHFFFAOYSA-N -1 0 450.933 3.003 50 0 JGAARM O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cn2c(=O)c3ccccc3[n-]c2=S)cc1 ZINC000002973376 554414489 /nfs/dbraw/zinc/41/44/89/554414489.db2.gz OBBSMHQAAPUVQR-GOSISDBHSA-N -1 0 459.527 3.303 50 0 JGAARM Cc1cccc(N2CCN(C(=O)CCn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)C[C@H]2C)c1 ZINC000002975377 554415283 /nfs/dbraw/zinc/41/52/83/554415283.db2.gz RTFHNTOMGOWHKP-MRXNPFEDSA-N -1 0 466.563 3.224 50 0 JGAARM NC(=O)C1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccc(Cl)cc2)c3=O)CC1 ZINC000003051863 554424422 /nfs/dbraw/zinc/42/44/22/554424422.db2.gz PTDZZZZROHDJSK-UHFFFAOYSA-N -1 0 456.955 3.098 50 0 JGAARM O=C(NCCCN1CCOCC1)c1ccc2c(c1)[n-]c(=S)n(CCC1=CCCCC1)c2=O ZINC000003051861 554424487 /nfs/dbraw/zinc/42/44/87/554424487.db2.gz DPHZARORBYRQHV-UHFFFAOYSA-N -1 0 456.612 3.402 50 0 JGAARM C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000006144271 554509880 /nfs/dbraw/zinc/50/98/80/554509880.db2.gz MVIGXSTZAJKXQE-CYBMUJFWSA-N -1 0 474.516 3.462 50 0 JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)n1 ZINC000006181581 554516005 /nfs/dbraw/zinc/51/60/05/554516005.db2.gz OMJPCNBVFMWWND-UHFFFAOYSA-N -1 0 454.537 3.193 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)cc3)cc2)nc(OC)n1 ZINC000006269658 554523667 /nfs/dbraw/zinc/52/36/67/554523667.db2.gz NCGCPOFVVLRYMP-HNNXBMFYSA-N -1 0 472.523 3.009 50 0 JGAARM O=C(NCc1n[n-]c(=S)n1-c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000006498288 554546746 /nfs/dbraw/zinc/54/67/46/554546746.db2.gz LFJSASJBSQWHJS-UHFFFAOYSA-N -1 0 477.999 3.298 50 0 JGAARM Cc1coc2cc3oc(=O)c(CCC(=O)N4CCC[C@H](C(=O)NCCCC(=O)[O-])C4)c(C)c3cc12 ZINC000008765443 554666069 /nfs/dbraw/zinc/66/60/69/554666069.db2.gz RYUTYCMQUHUTCU-KRWDZBQOSA-N -1 0 482.533 3.308 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)C(=O)[O-] ZINC000008791593 554684722 /nfs/dbraw/zinc/68/47/22/554684722.db2.gz VBZDUIFFHHKTRY-GGPKGHCWSA-N -1 0 489.613 3.076 50 0 biogenic JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000008816210 554697839 /nfs/dbraw/zinc/69/78/39/554697839.db2.gz INBAQHNDAQZDBY-CYBMUJFWSA-N -1 0 460.512 3.075 50 0 JGAARM CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCCC4)CCC(C)(C)O2)C(=O)[O-] ZINC000008879140 554774746 /nfs/dbraw/zinc/77/47/46/554774746.db2.gz DRWHGXUZXAEXRG-INIZCTEOSA-N -1 0 475.563 3.087 50 0 biogenic JGAARM COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)[O-])C(C)C)cc1OC ZINC000008879725 554775155 /nfs/dbraw/zinc/77/51/55/554775155.db2.gz LAAZYIQRYNGKLC-GOTSBHOMSA-N -1 0 472.538 3.487 50 0 biogenic JGAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O ZINC000008972013 554844343 /nfs/dbraw/zinc/84/43/43/554844343.db2.gz ZNYXIMRLWFSRJG-BJKOFHAPSA-N -1 0 496.523 3.179 50 0 biogenic JGAARM COc1cc2c(cc1OC)CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCC1CCC(C(=O)[O-])CC1)C2 ZINC000008991778 554852869 /nfs/dbraw/zinc/85/28/69/554852869.db2.gz XBROEIKBUIJUKW-RJYAGPCLSA-N -1 0 476.570 3.373 50 0 JGAARM COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1sccc1C(=O)[O-] ZINC000009048723 554871204 /nfs/dbraw/zinc/87/12/04/554871204.db2.gz QOJWMTQADNRNEU-UHFFFAOYSA-N -1 0 458.517 3.459 50 0 JGAARM CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)nc([O-])n(-c2cc(OC)ccc2OC)c1=O ZINC000009058791 554877676 /nfs/dbraw/zinc/87/76/76/554877676.db2.gz CGVHUDHOFJWBOS-JOCHJYFZSA-N -1 0 462.506 3.110 50 0 biogenic JGAARM Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009097227 554896112 /nfs/dbraw/zinc/89/61/12/554896112.db2.gz HKFQUHHWYCHCEQ-UHFFFAOYSA-N -1 0 491.566 3.438 50 0 JGAARM COc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009116181 554903475 /nfs/dbraw/zinc/90/34/75/554903475.db2.gz HHYZXQKNVSHSJK-UHFFFAOYSA-N -1 0 498.540 3.261 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2)cc1NC(C)=O ZINC000009126169 554919586 /nfs/dbraw/zinc/91/95/86/554919586.db2.gz FMIGLOUBGZKFMD-UHFFFAOYSA-N -1 0 453.520 3.384 50 0 JGAARM COc1cccc([C@@]2(C)NC(=O)N([N-]C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)C2=O)c1 ZINC000009171468 554953627 /nfs/dbraw/zinc/95/36/27/554953627.db2.gz GSWJYRDMHNVEAZ-AREMUKBSSA-N -1 0 482.500 3.055 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1c(C)cccc1C ZINC000009226115 554998802 /nfs/dbraw/zinc/99/88/02/554998802.db2.gz HICDOQSESCODJM-UHFFFAOYSA-N -1 0 451.504 3.304 50 0 JGAARM COc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000009283060 555053626 /nfs/dbraw/zinc/05/36/26/555053626.db2.gz COHSZHPVHLMOPQ-JOCHJYFZSA-N -1 0 489.553 3.299 50 0 JGAARM CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)CC2=O)cc1 ZINC000009288738 555062709 /nfs/dbraw/zinc/06/27/09/555062709.db2.gz WLGFQRQGIMHRTC-HNNXBMFYSA-N -1 0 486.575 3.334 50 0 JGAARM CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)CC2=O)cc1 ZINC000009288737 555062738 /nfs/dbraw/zinc/06/27/38/555062738.db2.gz WLGFQRQGIMHRTC-OAHLLOKOSA-N -1 0 486.575 3.334 50 0 JGAARM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000009323858 555097068 /nfs/dbraw/zinc/09/70/68/555097068.db2.gz ILZVUSACGGIHKH-RQZCQDPDSA-N -1 0 487.896 3.042 50 0 JGAARM CC(=O)[N-]S(=O)(=O)c1ccc(CNC(=O)Cc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc1 ZINC000009340671 555108686 /nfs/dbraw/zinc/10/86/86/555108686.db2.gz OXYCXKVGUGKCMW-UHFFFAOYSA-N -1 0 496.541 3.148 50 0 JGAARM Cc1cc2nc(C)c(CCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)c(C)n2n1 ZINC000009367411 555129498 /nfs/dbraw/zinc/12/94/98/555129498.db2.gz ZOZNALFSAGJDRQ-UHFFFAOYSA-N -1 0 470.580 3.483 50 0 JGAARM COc1ccc(NC(=O)CNC(=O)c2cccs2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009442233 555214109 /nfs/dbraw/zinc/21/41/09/555214109.db2.gz UWJZGGBZCZRWQC-UHFFFAOYSA-N -1 0 463.512 3.065 50 0 JGAARM O=C(c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1)N1CCN(C(=O)C2CC2)CC1 ZINC000009467629 555245289 /nfs/dbraw/zinc/24/52/89/555245289.db2.gz WQJWIZQPFVDMKO-UHFFFAOYSA-N -1 0 498.424 3.006 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2sc3c(c2C(=O)NC(N)=O)CCC3)cc1 ZINC000009489597 555264572 /nfs/dbraw/zinc/26/45/72/555264572.db2.gz NEPMVFDRTGLJQW-UHFFFAOYSA-N -1 0 498.586 3.407 50 0 JGAARM COCCOc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1cc(NC(C)=O)ccc1OC ZINC000009491649 555269580 /nfs/dbraw/zinc/26/95/80/555269580.db2.gz IOAXVGSZTGQWBO-UHFFFAOYSA-N -1 0 462.446 3.498 50 0 JGAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)c1ccccc1 ZINC000009492622 555272820 /nfs/dbraw/zinc/27/28/20/555272820.db2.gz GUKRNPBKULSDDR-UHFFFAOYSA-N -1 0 492.550 3.440 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000009495762 555280552 /nfs/dbraw/zinc/28/05/52/555280552.db2.gz UWOFJHDFDOYKPG-NRFANRHFSA-N -1 0 489.981 3.034 50 0 JGAARM Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[n-]c(=O)c1NC(=O)c1ccc(F)cc1 ZINC000009518059 555311973 /nfs/dbraw/zinc/31/19/73/555311973.db2.gz GHYUEJUXZCCEBD-UHFFFAOYSA-N -1 0 481.431 3.493 50 0 JGAARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000009539687 555331426 /nfs/dbraw/zinc/33/14/26/555331426.db2.gz KCJUFIUJXOOSCA-CEXWTWQISA-N -1 0 474.579 3.285 50 0 JGAARM COc1ccccc1CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000009550330 555348659 /nfs/dbraw/zinc/34/86/59/555348659.db2.gz FKZUNGYBMLAXLY-UHFFFAOYSA-N -1 0 479.508 3.074 50 0 JGAARM CS(=O)(=O)c1ccc(-c2cccc([N-]S(=O)(=O)c3ccccc3C(F)(F)F)c2)nn1 ZINC000009572684 555369651 /nfs/dbraw/zinc/36/96/51/555369651.db2.gz GJSZYRARKZBILU-UHFFFAOYSA-N -1 0 457.455 3.367 50 0 JGAARM CCOc1ccc(OCC)c(S(=O)(=O)[N-]c2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)c1 ZINC000009572702 555369823 /nfs/dbraw/zinc/36/98/23/555369823.db2.gz CUZPQMXLAXVDLZ-UHFFFAOYSA-N -1 0 477.564 3.145 50 0 JGAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1cc2c(cc1Br)OCO2 ZINC000013236244 555370387 /nfs/dbraw/zinc/37/03/87/555370387.db2.gz KCMIEWDPTJLIAS-MRXNPFEDSA-N -1 0 460.284 3.154 50 0 JGAARM CCOC(=O)CNC(=O)Nc1cc2sc([N-]S(=O)(=O)c3ccc(C)cc3)nc2c(C)c1 ZINC000013349210 555379243 /nfs/dbraw/zinc/37/92/43/555379243.db2.gz ITPRWKVXEZAQHJ-UHFFFAOYSA-N -1 0 462.553 3.399 50 0 JGAARM CCCc1nn2c([n-]1)nc(C)c(NS(=O)(=O)c1ccc3oc(C(=O)OCC)c(C)c3c1)c2=O ZINC000013364236 555388241 /nfs/dbraw/zinc/38/82/41/555388241.db2.gz PQHXCEXUEMOTLH-UHFFFAOYSA-N -1 0 473.511 3.123 50 0 JGAARM CCn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1-c1ccoc1C ZINC000013392687 555394807 /nfs/dbraw/zinc/39/48/07/555394807.db2.gz XMIWOONXHJYXKE-GOSISDBHSA-N -1 0 453.524 3.252 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C(C)C)cc4)c=3c2=O)cc1Cl ZINC000009675025 555400142 /nfs/dbraw/zinc/40/01/42/555400142.db2.gz XVWXDFBLYIEEMR-UXHICEINSA-N -1 0 455.902 3.404 50 0 JGAARM COc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1Cl ZINC000009604746 555431500 /nfs/dbraw/zinc/43/15/00/555431500.db2.gz QEDBASVVJHEOSB-MRXNPFEDSA-N -1 0 492.966 3.350 50 0 JGAARM CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)ccc1C ZINC000009715123 555446481 /nfs/dbraw/zinc/44/64/81/555446481.db2.gz SUIXDBKGRRFAAA-UHFFFAOYSA-N -1 0 460.961 3.178 50 0 JGAARM CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000009715723 555448403 /nfs/dbraw/zinc/44/84/03/555448403.db2.gz MLPKILBTCBGVCU-UHFFFAOYSA-N -1 0 454.570 3.069 50 0 JGAARM Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2C)c(C)c1 ZINC000009614921 555451773 /nfs/dbraw/zinc/45/17/73/555451773.db2.gz JMXNLCDCOXNMEN-UHFFFAOYSA-N -1 0 453.524 3.042 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000013524279 555486715 /nfs/dbraw/zinc/48/67/15/555486715.db2.gz KOKYCQPEDYKHNQ-TYBHGIAWSA-N -1 0 497.507 3.480 50 0 biogenic JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4cc(OC)ccc4oc3=O)cc2)s1 ZINC000013570587 555508834 /nfs/dbraw/zinc/50/88/34/555508834.db2.gz BUYJBZBDLPSWGN-UHFFFAOYSA-N -1 0 486.531 3.269 50 0 JGAARM CS(=O)(=O)[N-]c1nc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2s1 ZINC000013691622 555585878 /nfs/dbraw/zinc/58/58/78/555585878.db2.gz CNQHHZDDLJEZGS-UHFFFAOYSA-N -1 0 450.973 3.284 50 0 JGAARM C[C@@](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)(C(=O)[O-])c1ccccc1 ZINC000010023312 555598687 /nfs/dbraw/zinc/59/86/87/555598687.db2.gz LTDMSPRDDPXYFJ-NRFANRHFSA-N -1 0 450.944 3.496 50 0 JGAARM O=S(=O)([N-]c1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1)c1cccc(Cl)c1 ZINC000013724432 555599597 /nfs/dbraw/zinc/59/95/97/555599597.db2.gz RFLMCWSRTFTDLU-MRXNPFEDSA-N -1 0 451.957 3.364 50 0 JGAARM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000013749279 555608062 /nfs/dbraw/zinc/60/80/62/555608062.db2.gz JUMCWXATNOIGLB-XJUOHMSHSA-N -1 0 474.469 3.453 50 0 JGAARM COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1OC ZINC000013891493 555640832 /nfs/dbraw/zinc/64/08/32/555640832.db2.gz JTMJQFWKVZSJDG-UHFFFAOYSA-N -1 0 456.524 3.093 50 0 JGAARM O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccc(OC(F)F)cc1)NC(=O)N[C@@H]2c1ccc(OC(F)F)cc1 ZINC000020133143 555657554 /nfs/dbraw/zinc/65/75/54/555657554.db2.gz DRKZDYYBLGCJIR-ZIAGYGMSSA-N -1 0 496.373 3.177 50 0 JGAARM O=C1[N-]C(=O)C2(C(=O)N1)[C@H](c1ccc(OC(F)F)cc1)NC(=O)N[C@H]2c1ccc(OC(F)F)cc1 ZINC000020133132 555657616 /nfs/dbraw/zinc/65/76/16/555657616.db2.gz DRKZDYYBLGCJIR-KBPBESRZSA-N -1 0 496.373 3.177 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1 ZINC000010272408 555665898 /nfs/dbraw/zinc/66/58/98/555665898.db2.gz KEWVOKLWERUXPV-QZTJIDSGSA-N -1 0 461.400 3.036 50 0 JGAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[n-]c2=O)cc1 ZINC000010433697 555708081 /nfs/dbraw/zinc/70/80/81/555708081.db2.gz IOFOTSPIRWVJRF-UHFFFAOYSA-N -1 0 494.392 3.404 50 0 JGAARM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020265742 555747984 /nfs/dbraw/zinc/74/79/84/555747984.db2.gz SGMTZLABSCQXLH-PQDCBLBRSA-N -1 0 480.908 3.052 50 0 JGAARM CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)[n-]2)cc1 ZINC000020355878 555784893 /nfs/dbraw/zinc/78/48/93/555784893.db2.gz QZXVJYYYCAAAAY-UHFFFAOYSA-N -1 0 473.576 3.349 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1Cl ZINC000020574793 555829549 /nfs/dbraw/zinc/82/95/49/555829549.db2.gz FWWJLTNFVYFXNY-UHFFFAOYSA-N -1 0 487.921 3.349 50 0 JGAARM Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)[O-])c4ccccc4)c(C)c3cc2c1C ZINC000011865564 555840342 /nfs/dbraw/zinc/84/03/42/555840342.db2.gz MSXOSDJERSCOQW-DEOSSOPVSA-N -1 0 476.485 3.065 50 0 JGAARM COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(N2CCCCC2)cc1 ZINC000011906668 555854435 /nfs/dbraw/zinc/85/44/35/555854435.db2.gz XUXIPGAHASJQAW-UHFFFAOYSA-N -1 0 479.624 3.416 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3C(=O)c2cccnc2)c(OC)c1 ZINC000011906478 555854441 /nfs/dbraw/zinc/85/44/41/555854441.db2.gz AKDQGEFMUQLFEI-UHFFFAOYSA-N -1 0 453.520 3.493 50 0 JGAARM COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(N2CCCC2)cc1 ZINC000011906667 555854447 /nfs/dbraw/zinc/85/44/47/555854447.db2.gz HTWLXCQWVMCEBU-UHFFFAOYSA-N -1 0 465.597 3.026 50 0 JGAARM COc1cc(/C=C2\NC(=O)[N-]C2=O)cc(I)c1OCc1ccccc1 ZINC000015012803 555854830 /nfs/dbraw/zinc/85/48/30/555854830.db2.gz AOMXPQZVESMNPM-ZSOIEALJSA-N -1 0 450.232 3.059 50 0 JGAARM COc1ccc([C@@H](c2sc3ncnn3c2[O-])N2CCN(Cc3ccccc3)CC2)cc1OC ZINC000022031202 555864589 /nfs/dbraw/zinc/86/45/89/555864589.db2.gz ZXFMSCJFLIDBMD-NRFANRHFSA-N -1 0 465.579 3.421 50 0 JGAARM CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCN(C(C)=O)CC3)c([O-])n2n1 ZINC000012341938 555954360 /nfs/dbraw/zinc/95/43/60/555954360.db2.gz DFLIGFJZCHNFDX-MRXNPFEDSA-N -1 0 464.389 3.075 50 0 JGAARM COc1cccc([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCC(C(N)=O)CC2)c1 ZINC000022852440 555959661 /nfs/dbraw/zinc/95/96/61/555959661.db2.gz OPYFYPNITISUJN-QGZVFWFLSA-N -1 0 453.524 3.052 50 0 JGAARM CCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCN(CCO)CC3)c([O-])n2n1 ZINC000022854622 555961202 /nfs/dbraw/zinc/96/12/02/555961202.db2.gz FPCDPPMIFMJIID-INIZCTEOSA-N -1 0 456.399 3.065 50 0 JGAARM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=S)n2-c1ccccc1F)c1ccccc1F ZINC000012375345 555962220 /nfs/dbraw/zinc/96/22/20/555962220.db2.gz ABZVTXODHXNLNZ-LJQANCHMSA-N -1 0 482.390 3.313 50 0 JGAARM C[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1)C(=O)[O-] ZINC000012381004 555969411 /nfs/dbraw/zinc/96/94/11/555969411.db2.gz ZZHYVTWRTBZRQS-YAFRSCOQSA-N -1 0 451.704 3.463 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)C3CCN(c4cnccn4)CC3)ccc2OC)cc1 ZINC000012526403 555995065 /nfs/dbraw/zinc/99/50/65/555995065.db2.gz VCHRHFVYCKHOEC-UHFFFAOYSA-N -1 0 497.577 3.150 50 0 JGAARM CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(CC)cc3)c(=O)[n-]2)cc1 ZINC000023118976 556012570 /nfs/dbraw/zinc/01/25/70/556012570.db2.gz YFXFECRZYZVOQH-UHFFFAOYSA-N -1 0 473.576 3.295 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1 ZINC000012544883 556021140 /nfs/dbraw/zinc/02/11/40/556021140.db2.gz GQYOOBWEKCAFLL-UHFFFAOYSA-N -1 0 467.547 3.164 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(S[C@@H](C)C(=O)NC[C@H]3CCCO3)nc2c1 ZINC000012548593 556027313 /nfs/dbraw/zinc/02/73/13/556027313.db2.gz HDCKJIHVEOWBLL-LSDHHAIUSA-N -1 0 491.591 3.413 50 0 JGAARM O=C(NC[C@@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1c(F)cc(F)cc1Br ZINC000012552173 556034937 /nfs/dbraw/zinc/03/49/37/556034937.db2.gz GFSRFNCEWMSLDW-LBPRGKRZSA-N -1 0 475.311 3.437 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2c(C)nc3sc4cc(C)ccc4n3c2=O)cc(OC)c1OC ZINC000015869015 556048053 /nfs/dbraw/zinc/04/80/53/556048053.db2.gz 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O=C([O-])C=CC(=O)N(Cc1ccccc1O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 ZINC000050686639 569850493 /nfs/dbraw/zinc/85/04/93/569850493.db2.gz KKRGKFYVWCVIDE-YPKPFQOOSA-N -1 0 456.458 3.117 50 0 JGAARM CC[C@@H](C)NS(=O)(=O)c1cc(NC(=O)C2CCC2)ccc1Oc1c(C)c(C(=O)[O-])nn1C ZINC000106888907 569855898 /nfs/dbraw/zinc/85/58/98/569855898.db2.gz JGHAZHXLXYXIBG-GFCCVEGCSA-N -1 0 464.544 3.034 50 0 JGAARM O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)N(Cc1ccco1)C(=O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-] ZINC000137027117 569864872 /nfs/dbraw/zinc/86/48/72/569864872.db2.gz NTAZFWYLGKLJDO-UHFFFAOYSA-N -1 0 484.333 3.185 50 0 JGAARM COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000218004467 569882396 /nfs/dbraw/zinc/88/23/96/569882396.db2.gz PMZKCNHVEUOUTF-FQEVSTJZSA-N -1 0 451.475 3.204 50 0 JGAARM CCOc1cc(C(=O)[O-])cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000220973065 569883664 /nfs/dbraw/zinc/88/36/64/569883664.db2.gz ZNQCKDGZFZPTOR-UHFFFAOYSA-N -1 0 462.261 3.464 50 0 JGAARM 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/nfs/dbraw/zinc/09/49/50/570094950.db2.gz NVNOPLSRTSMGCB-WAPOTWQKSA-N -1 0 483.650 3.464 50 0 JGAARM COc1cc([C@H](CC(=O)NCCc2c[nH]cn2)c2c([O-])c3ccccc3oc2=O)cc(OC)c1OC ZINC000253470525 570099054 /nfs/dbraw/zinc/09/90/54/570099054.db2.gz BFVWMXQTCNXXRO-SFHVURJKSA-N -1 0 493.516 3.128 50 0 JGAARM COc1ccc([C@H](CC(=O)NCCc2ccco2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586371 570171741 /nfs/dbraw/zinc/17/17/41/570171741.db2.gz TUAWMXRWGSPRPD-KRWDZBQOSA-N -1 0 457.479 3.154 50 0 JGAARM O=C([O-])CC[C@]12CCC(=O)N1c1cc(F)c(F)cc1-c1nc(=O)c(-c3ccc(F)cc3)nn12 ZINC000408525755 570185845 /nfs/dbraw/zinc/18/58/45/570185845.db2.gz BCYBIVLITKMMSE-JOCHJYFZSA-N -1 0 456.380 3.048 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)c1 ZINC000001139545 194043857 /nfs/dbraw/zinc/04/38/57/194043857.db2.gz SFORXSDIMMLQPP-QFIPXVFZSA-N -1 0 470.503 3.283 50 0 aggregator JGAARM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=S)n(-c4ccccc4Cl)c1=O)N(C)CC3)OCO2 ZINC000001320976 194084796 /nfs/dbraw/zinc/08/47/96/194084796.db2.gz AMTIHLRXBJFTRO-QGZVFWFLSA-N -1 0 473.938 3.195 50 0 biogenic JGAARM O=C([O-])c1[nH]c2c(c1CCN1C(=O)c3ccccc3C1=O)c1c(cc2Br)OCCO1 ZINC000001504853 194126004 /nfs/dbraw/zinc/12/60/04/194126004.db2.gz NEOBFROCRBQVAV-UHFFFAOYSA-N -1 0 471.263 3.239 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3)cc2)nc(OC)n1 ZINC000001770508 194136508 /nfs/dbraw/zinc/13/65/08/194136508.db2.gz JTMXKANPYIHRQI-UHFFFAOYSA-N -1 0 474.564 3.416 50 0 JGAARM CSCC[C@H](NC(=O)COc1cc(C)c2c(c1)occ(-c1nc(C)cs1)c2=O)C(=O)[O-] ZINC000001891751 194152899 /nfs/dbraw/zinc/15/28/99/194152899.db2.gz IUPWAAFMAQYKEW-HNNXBMFYSA-N -1 0 462.549 3.235 50 0 JGAARM Cc1cc(OCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000002121205 194157261 /nfs/dbraw/zinc/15/72/61/194157261.db2.gz UUBNGEFLZPEMIV-GOSISDBHSA-N -1 0 455.894 3.434 50 0 biogenic JGAARM CC(C)N(C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C ZINC000003420766 194318694 /nfs/dbraw/zinc/31/86/94/194318694.db2.gz BXQLBYVLJPUXTH-UHFFFAOYSA-N -1 0 476.551 3.061 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4c(=O)o3)cc2)nc(C)n1 ZINC000003634309 194345157 /nfs/dbraw/zinc/34/51/57/194345157.db2.gz KDKZOOPRILOBBK-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000003914813 194366769 /nfs/dbraw/zinc/36/67/69/194366769.db2.gz BHTRKEVKTKCXOH-LBSADWJPSA-N -1 0 499.714 3.397 50 0 endogenous,world JGAARM Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)CC2=O)cc1 ZINC000004001752 194368332 /nfs/dbraw/zinc/36/83/32/194368332.db2.gz RHPTXYQLSDCNMH-FQEVSTJZSA-N -1 0 493.589 3.190 50 0 JGAARM CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)CC1 ZINC000004001761 194368445 /nfs/dbraw/zinc/36/84/45/194368445.db2.gz UWLBKIZDIQWQNF-UHFFFAOYSA-N -1 0 451.932 3.055 50 0 JGAARM O=C([N-]n1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O)c1cnccn1 ZINC000004757280 194394747 /nfs/dbraw/zinc/39/47/47/194394747.db2.gz UOBMFIIDVSHFAV-UHFFFAOYSA-N -1 0 453.380 3.447 50 0 JGAARM Cc1ccc(-c2csc3ncn(CC(=O)[N-]S(=O)(=O)c4ccc(C)cc4)c(=O)c23)cc1 ZINC000009043364 194509247 /nfs/dbraw/zinc/50/92/47/194509247.db2.gz CSKHYQSGBWAFGE-UHFFFAOYSA-N -1 0 453.545 3.247 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCCCC1 ZINC000009094999 194526327 /nfs/dbraw/zinc/52/63/27/194526327.db2.gz HQOIOFNVONZOCC-UHFFFAOYSA-N -1 0 471.579 3.358 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)nc(OC)n1 ZINC000009635857 194839230 /nfs/dbraw/zinc/83/92/30/194839230.db2.gz TYOJGONQMILWQM-UHFFFAOYSA-N -1 0 463.516 3.243 50 0 JGAARM O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000020736570 195213319 /nfs/dbraw/zinc/21/33/19/195213319.db2.gz FPMACIYSAJTYRW-NRFANRHFSA-N -1 0 489.345 3.452 50 0 JGAARM CC(=O)N1c2ccc(S(=O)(=O)N[C@H](CC(=O)[O-])c3ccc(OC(C)C)cc3)cc2C[C@H]1C ZINC000020936210 195252773 /nfs/dbraw/zinc/25/27/73/195252773.db2.gz TTYKQZKUVRLTOG-QVKFZJNVSA-N -1 0 460.552 3.266 50 0 JGAARM COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])N(CC(=O)Nc1ccc(Br)cc1)CC2 ZINC000021046006 195271649 /nfs/dbraw/zinc/27/16/49/195271649.db2.gz OYCFXEAEKUJPGM-QGZVFWFLSA-N -1 0 463.328 3.479 50 0 JGAARM NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)c1 ZINC000062640169 195429472 /nfs/dbraw/zinc/42/94/72/195429472.db2.gz RYPATVYCYRRECA-UHFFFAOYSA-N -1 0 474.383 3.021 50 0 JGAARM CC(C)(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1 ZINC000033260819 518730401 /nfs/dbraw/zinc/73/04/01/518730401.db2.gz QXFJVMKOAQDLLP-UHFFFAOYSA-N -1 0 489.576 3.222 50 0 JGAARM CC(C)c1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1 ZINC000023126616 519836755 /nfs/dbraw/zinc/83/67/55/519836755.db2.gz LXCOFKSZAUTVQD-VQTJNVASSA-N -1 0 460.450 3.082 50 0 JGAARM CCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000002310136 520326915 /nfs/dbraw/zinc/32/69/15/520326915.db2.gz RRWRZDFYHAASTP-UHFFFAOYSA-N -1 0 458.518 3.480 50 0 JGAARM CCN(CC)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1 ZINC000033260818 520483015 /nfs/dbraw/zinc/48/30/15/520483015.db2.gz IWVKUSRPDNQQKP-UHFFFAOYSA-N -1 0 489.576 3.176 50 0 JGAARM CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)[O-] ZINC000002124039 520624118 /nfs/dbraw/zinc/62/41/18/520624118.db2.gz RXANMXYRSCBLPG-CIAFOILYSA-N -1 0 496.541 3.170 50 0 JGAARM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)[O-] ZINC000033287021 520632859 /nfs/dbraw/zinc/63/28/59/520632859.db2.gz RXANMXYRSCBLPG-MTJSOVHGSA-N -1 0 496.541 3.170 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)[nH]n2)cc1 ZINC000032985006 521131058 /nfs/dbraw/zinc/13/10/58/521131058.db2.gz TZOVJWXQYRSTCA-UHFFFAOYSA-N -1 0 483.594 3.188 50 0 JGAARM CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253036 521211709 /nfs/dbraw/zinc/21/17/09/521211709.db2.gz VXKMZEOQHDNVGL-UHFFFAOYSA-N -1 0 482.562 3.306 50 0 JGAARM CCOC(=O)c1c([N-]S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3)sc2c1CCCC2 ZINC000012413897 521413735 /nfs/dbraw/zinc/41/37/35/521413735.db2.gz FRDLZBSOBASVHA-UHFFFAOYSA-N -1 0 450.538 3.244 50 0 JGAARM CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)[N-]c3ccc(OC)cc3OC)c2)on1 ZINC000008602221 521425643 /nfs/dbraw/zinc/42/56/43/521425643.db2.gz DHNBOYUUCAGQED-UHFFFAOYSA-N -1 0 462.480 3.345 50 0 JGAARM CCc1ccccc1[N-]S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCOCC2)c1 ZINC000033307890 521911317 /nfs/dbraw/zinc/91/13/17/521911317.db2.gz LXOQBCJTUAMUCK-UHFFFAOYSA-N -1 0 474.608 3.142 50 0 JGAARM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000002898857 521970893 /nfs/dbraw/zinc/97/08/93/521970893.db2.gz OEIQUAYMBXIWDD-ZDLGFXPLSA-N -1 0 456.476 3.142 50 0 JGAARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3cccc(C(C)=O)c3)c1)NC(=O)CCC2=O ZINC000033276744 522706800 /nfs/dbraw/zinc/70/68/00/522706800.db2.gz CBJVDTBDYUUHMD-UHFFFAOYSA-N -1 0 496.545 3.497 50 0 JGAARM COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)N4CCC(C(=O)[O-])CC4)c3)o2)cc1OC ZINC000064988065 523250493 /nfs/dbraw/zinc/25/04/93/523250493.db2.gz QQHHQQIJNTXKOM-UHFFFAOYSA-N -1 0 487.534 3.215 50 0 JGAARM CCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002130349 523745349 /nfs/dbraw/zinc/74/53/49/523745349.db2.gz OTNUSLLCPRSWQE-ASSNKEHSSA-N -1 0 464.474 3.122 50 0 biogenic JGAARM COc1ccc(CCN2C(=O)CC[C@H](C(=O)[O-])[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000012339647 523945442 /nfs/dbraw/zinc/94/54/42/523945442.db2.gz FNSZNRJQXVTBTA-SBUREZEXSA-N -1 0 473.522 3.337 50 0 JGAARM CN(C)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2)CC1 ZINC000033260630 523987536 /nfs/dbraw/zinc/98/75/36/523987536.db2.gz SPYGLEZYDODVJX-UHFFFAOYSA-N -1 0 495.967 3.049 50 0 JGAARM Cc1ccc(C)c(N2CCN(C(=O)Cn3c([O-])nc4c(-c5ccccc5)c[nH]c4c3=O)CC2)c1 ZINC000033038000 524123305 /nfs/dbraw/zinc/12/33/05/524123305.db2.gz APDDTHKJGFPQKH-UHFFFAOYSA-N -1 0 457.534 3.063 50 0 JGAARM COc1ccccc1CNC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000008826172 524465774 /nfs/dbraw/zinc/46/57/74/524465774.db2.gz NXBLAVYEWJJYOL-UHFFFAOYSA-N -1 0 472.494 3.108 50 0 JGAARM Cc1cccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)[C@@H](C)C2)c1 ZINC000020408181 524551652 /nfs/dbraw/zinc/55/16/52/524551652.db2.gz UAAHSLSMXCMFSO-SFHVURJKSA-N -1 0 482.635 3.493 50 0 JGAARM Cc1cccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)[C@H](C)C2)c1 ZINC000005941961 524551829 /nfs/dbraw/zinc/55/18/29/524551829.db2.gz UAAHSLSMXCMFSO-GOSISDBHSA-N -1 0 482.635 3.493 50 0 JGAARM COc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])ccc2N2CCOCC2)cc1 ZINC000016426141 524626859 /nfs/dbraw/zinc/62/68/59/524626859.db2.gz YABHCZIOYZEIKI-SFTDATJTSA-N -1 0 479.533 3.390 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2nc(CCC(=O)Nc3ccc4c(c3)OCO4)cs2)cc1 ZINC000016848541 525088584 /nfs/dbraw/zinc/08/85/84/525088584.db2.gz HIEKQDAPPILEKL-UHFFFAOYSA-N -1 0 461.521 3.253 50 0 JGAARM C[C@@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccc(OCC(=O)[O-])c(Cl)c1Cl ZINC000006013487 525326304 /nfs/dbraw/zinc/32/63/04/525326304.db2.gz PVHQAAKMWHUWRE-MRVPVSSYSA-N -1 0 481.741 3.249 50 0 JGAARM COc1ccc2c(C)c(CC(=O)N[C@@H](CC(=O)[O-])c3ccc(OC)c(OC)c3)c(=O)oc2c1 ZINC000008879880 525496064 /nfs/dbraw/zinc/49/60/64/525496064.db2.gz PQVKRQWJEPDQRW-SFHVURJKSA-N -1 0 455.463 3.002 50 0 biogenic JGAARM Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253023 525606226 /nfs/dbraw/zinc/60/62/26/525606226.db2.gz QZFHTSRZTIICIH-UHFFFAOYSA-N -1 0 452.536 3.216 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1 ZINC000016400910 525616078 /nfs/dbraw/zinc/61/60/78/525616078.db2.gz AOWFCTCLUYKDPZ-UHFFFAOYSA-N -1 0 473.576 3.444 50 0 JGAARM Cc1c(C)c2cc(Cl)c(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])cc2oc1=O ZINC000002129027 525676606 /nfs/dbraw/zinc/67/66/06/525676606.db2.gz XTFDXQZQBCXPPP-LJQANCHMSA-N -1 0 484.892 3.441 50 0 biogenic JGAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)OC1(CCCCC1)CC3 ZINC000008765445 525961269 /nfs/dbraw/zinc/96/12/69/525961269.db2.gz SLEDEQWFYFIXRH-DEOSSOPVSA-N -1 0 498.576 3.013 50 0 biogenic JGAARM CSc1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCOCC3)c2)cc1 ZINC000033307936 526043365 /nfs/dbraw/zinc/04/33/65/526043365.db2.gz JPBSIEIXSYDMOM-UHFFFAOYSA-N -1 0 492.648 3.302 50 0 JGAARM Cc1ccc2c(c1)N(CCCC(=O)Nc1ccc3nc([N-]S(C)(=O)=O)sc3c1)C(=O)CO2 ZINC000021883097 526168720 /nfs/dbraw/zinc/16/87/20/526168720.db2.gz JWKFXPXNNQCDRO-UHFFFAOYSA-N -1 0 474.564 3.121 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12 ZINC000013417222 526304860 /nfs/dbraw/zinc/30/48/60/526304860.db2.gz BPLKUGPVOBICJJ-HNNXBMFYSA-N -1 0 464.334 3.422 50 0 JGAARM O=C([O-])c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCN(CC(=O)N2CCCC2)CC1 ZINC000033078766 526351715 /nfs/dbraw/zinc/35/17/15/526351715.db2.gz IEMSAUKLRZAKTE-UHFFFAOYSA-N -1 0 470.957 3.035 50 0 JGAARM O=C(Nc1ccc2c(c1)OCO2)c1nnc(C[N-]S(=O)(=O)c2ccccc2C(F)(F)F)s1 ZINC000064991725 527291876 /nfs/dbraw/zinc/29/18/76/527291876.db2.gz IBOICGGHXKEGGL-UHFFFAOYSA-N -1 0 486.453 3.016 50 0 JGAARM CCCNS(=O)(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Oc1c(C)c(C(=O)[O-])nn1C ZINC000096292647 535179585 /nfs/dbraw/zinc/17/95/85/535179585.db2.gz PLABNDXPZZGXBD-UHFFFAOYSA-N -1 0 466.560 3.282 50 0 JGAARM O=S(=O)([N-]c1ccccn1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000000855877 553800260 /nfs/dbraw/zinc/80/02/60/553800260.db2.gz RYVXDXZWIKVHEK-UHFFFAOYSA-N -1 0 453.339 3.478 50 0 JGAARM Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc12 ZINC000000935676 553873252 /nfs/dbraw/zinc/87/32/52/553873252.db2.gz FUGOVEHJISQMOF-HNNXBMFYSA-N -1 0 480.502 3.098 50 0 JGAARM CN(C)S(=O)(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(Br)cc3)sc2c1 ZINC000000950364 553881021 /nfs/dbraw/zinc/88/10/21/553881021.db2.gz KOWMSNUDKKRXFY-UHFFFAOYSA-N -1 0 476.399 3.110 50 0 JGAARM O=C([O-])c1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000000990737 553895182 /nfs/dbraw/zinc/89/51/82/553895182.db2.gz ASRCTCMQXOEYGG-MXXWWZHRSA-N -1 0 452.466 3.216 50 0 JGAARM COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2cc1Cl ZINC000002128831 554059263 /nfs/dbraw/zinc/05/92/63/554059263.db2.gz SESXRBGAGSCTCI-LJQANCHMSA-N -1 0 484.892 3.305 50 0 biogenic JGAARM Cc1c(C)c2cc(Cl)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])cc2oc1=O ZINC000002129026 554059280 /nfs/dbraw/zinc/05/92/80/554059280.db2.gz XTFDXQZQBCXPPP-IBGZPJMESA-N -1 0 484.892 3.441 50 0 biogenic JGAARM CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002130350 554059868 /nfs/dbraw/zinc/05/98/68/554059868.db2.gz OTNUSLLCPRSWQE-YEJXKQKISA-N -1 0 464.474 3.122 50 0 biogenic JGAARM Cc1cc(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(c1)oc(=O)c1c2CCCC1 ZINC000002136503 554062041 /nfs/dbraw/zinc/06/20/41/554062041.db2.gz LFNUYLOZKUHFIC-OAQYLSRUSA-N -1 0 490.512 3.358 50 0 biogenic JGAARM O=C([O-])[C@@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1 ZINC000002137701 554062679 /nfs/dbraw/zinc/06/26/79/554062679.db2.gz RXEFVDDEICTLKV-JOCHJYFZSA-N -1 0 476.485 3.050 50 0 biogenic JGAARM CCCCOc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)[O-])CCCC1 ZINC000002146593 554066715 /nfs/dbraw/zinc/06/67/15/554066715.db2.gz CFWDJJGYLRUXCE-HBFSDRIKSA-N -1 0 460.596 3.309 50 0 biogenic JGAARM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002178462 554078605 /nfs/dbraw/zinc/07/86/05/554078605.db2.gz SOBQDWLROZXWSA-XACIZNRCSA-N -1 0 474.466 3.361 50 0 JGAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1 ZINC000002206606 554093174 /nfs/dbraw/zinc/09/31/74/554093174.db2.gz WIIJKRNWNCXGHN-KPKJPENVSA-N -1 0 483.575 3.121 50 0 JGAARM CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c2ccccc2c1=O ZINC000002625593 554249342 /nfs/dbraw/zinc/24/93/42/554249342.db2.gz NBGUJEFHZWGUGJ-UHFFFAOYSA-N -1 0 478.534 3.040 50 0 JGAARM Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000002626737 554250174 /nfs/dbraw/zinc/25/01/74/554250174.db2.gz DSMOKPMQJPDMRC-UHFFFAOYSA-N -1 0 462.535 3.391 50 0 JGAARM Cc1cccc(N2CCN(C(=O)CCn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)CC2)c1C ZINC000002975375 554415292 /nfs/dbraw/zinc/41/52/92/554415292.db2.gz BBZHVXZLLZLCIY-UHFFFAOYSA-N -1 0 466.563 3.144 50 0 JGAARM O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003052004 554424824 /nfs/dbraw/zinc/42/48/24/554424824.db2.gz FKEPBIONXZBABP-UHFFFAOYSA-N -1 0 489.509 3.495 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccs3)cc2)n1 ZINC000006060038 554500994 /nfs/dbraw/zinc/50/09/94/554500994.db2.gz WHINDUDWYYJNQR-JXMROGBWSA-N -1 0 473.605 3.482 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)c1 ZINC000006259853 554523182 /nfs/dbraw/zinc/52/31/82/554523182.db2.gz CKNHEHGGFFJNQZ-INIZCTEOSA-N -1 0 496.541 3.336 50 0 JGAARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1C(=O)O[C@H]1CCOC1=O ZINC000006270663 554523925 /nfs/dbraw/zinc/52/39/25/554523925.db2.gz QWKNMTHSONBRGC-INIZCTEOSA-N -1 0 484.324 3.121 50 0 JGAARM O=C([O-])c1c2cc(S(=O)(=O)N3CCC(C(=O)N4CCCCC4)CC3)ccc2nc2c1CCCC2 ZINC000006577705 554553401 /nfs/dbraw/zinc/55/34/01/554553401.db2.gz MTYBWQHLBBYQTO-UHFFFAOYSA-N -1 0 485.606 3.225 50 0 JGAARM C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1C ZINC000008400819 554576493 /nfs/dbraw/zinc/57/64/93/554576493.db2.gz HWOKLDYOPUEZLM-GFCCVEGCSA-N -1 0 473.942 3.389 50 0 JGAARM COc1ccc([C@H](CC(=O)[O-])NC(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)cc1OC ZINC000008765201 554665822 /nfs/dbraw/zinc/66/58/22/554665822.db2.gz VDQHEOMZGCDBSR-SFHVURJKSA-N -1 0 469.490 3.397 50 0 biogenic JGAARM O=C([O-])c1cnc(SCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)n1-c1ccc(F)cc1 ZINC000008826061 554715197 /nfs/dbraw/zinc/71/51/97/554715197.db2.gz XFSCOXHDMBGDES-SFHVURJKSA-N -1 0 495.598 3.150 50 0 JGAARM COc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000008862396 554760433 /nfs/dbraw/zinc/76/04/33/554760433.db2.gz YQVHXEARLADIKO-UHFFFAOYSA-N -1 0 496.520 3.443 50 0 JGAARM CSCC[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)[O-] ZINC000008877569 554772965 /nfs/dbraw/zinc/77/29/65/554772965.db2.gz WEKPMLRJWBJDGQ-INIZCTEOSA-N -1 0 475.563 3.087 50 0 biogenic JGAARM CCCc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1 ZINC000008917474 554812525 /nfs/dbraw/zinc/81/25/25/554812525.db2.gz KTHRYUDJDPXKKD-UHFFFAOYSA-N -1 0 451.961 3.469 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC2(C(=O)[O-])CCCCC2)CC1 ZINC000008918313 554814613 /nfs/dbraw/zinc/81/46/13/554814613.db2.gz DDWBODOJXTXVPY-AEFFLSMTSA-N -1 0 467.607 3.068 50 0 biogenic JGAARM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000009138249 554933349 /nfs/dbraw/zinc/93/33/49/554933349.db2.gz XYLFYXQAWOLEKJ-BCHFMIIMSA-N -1 0 471.517 3.418 50 0 JGAARM COc1ccc(CCNC(=O)c2cncc([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1OC ZINC000009151997 554939546 /nfs/dbraw/zinc/93/95/46/554939546.db2.gz GEJGPQBUOSDMQV-UHFFFAOYSA-N -1 0 455.536 3.181 50 0 JGAARM Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)oc2c1 ZINC000009184859 554957065 /nfs/dbraw/zinc/95/70/65/554957065.db2.gz MROXJKBDZIDWEF-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM COc1cc(OC)c([C@@H]2CC(c3c([O-])cc(C)oc3=O)=Nc3nc(SC)nn32)cc1OC ZINC000009186416 554958916 /nfs/dbraw/zinc/95/89/16/554958916.db2.gz DZSVNRCYGIWUFN-ZDUSSCGKSA-N -1 0 458.496 3.107 50 0 JGAARM CCOC(=O)c1ccc(NC(=O)Cc2c(C(=O)[O-])nnn2-c2cccc(C(F)(F)F)c2)cc1 ZINC000009222795 554992388 /nfs/dbraw/zinc/99/23/88/554992388.db2.gz XEAYWZGBLHJEQP-UHFFFAOYSA-N -1 0 462.384 3.342 50 0 JGAARM COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000009289166 555063295 /nfs/dbraw/zinc/06/32/95/555063295.db2.gz PYPRDCSZFWTKDV-MDWZMJQESA-N -1 0 497.602 3.429 50 0 JGAARM CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])[nH]c(=O)n(-c2ccc(Br)cc2)c1=O ZINC000009331739 555101392 /nfs/dbraw/zinc/10/13/92/555101392.db2.gz WYHLFLGEKBLBRL-IBGZPJMESA-N -1 0 467.323 3.053 50 0 biogenic JGAARM COc1ccc(S(=O)(=O)c2c([O-])c3ccc(C(=O)NCc4ccc(C)cc4)cc3[nH]c2=O)cc1 ZINC000009429639 555196816 /nfs/dbraw/zinc/19/68/16/555196816.db2.gz SLEWQBAQXPLUBU-UHFFFAOYSA-N -1 0 478.526 3.314 50 0 JGAARM COc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009441939 555213119 /nfs/dbraw/zinc/21/31/19/555213119.db2.gz BNYPWPLUVPABHV-UHFFFAOYSA-N -1 0 497.504 3.260 50 0 JGAARM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1ccccc1C(=O)NCCc1ccccc1 ZINC000009493704 555276361 /nfs/dbraw/zinc/27/63/61/555276361.db2.gz VWZOHHNNNBPFNK-UHFFFAOYSA-N -1 0 467.547 3.427 50 0 JGAARM O=C(c1ccccc1)N1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000009509117 555296256 /nfs/dbraw/zinc/29/62/56/555296256.db2.gz NHQUKDHNYJJICC-UHFFFAOYSA-N -1 0 473.558 3.393 50 0 JGAARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009509951 555298581 /nfs/dbraw/zinc/29/85/81/555298581.db2.gz LUQMLAIKDDBNQH-UHFFFAOYSA-N -1 0 489.413 3.433 50 0 JGAARM CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)[N-]c3ccc(C(=O)OC)cc3)c2)on1 ZINC000009637928 555345904 /nfs/dbraw/zinc/34/59/04/555345904.db2.gz BMSVTRTUXHFJSO-UHFFFAOYSA-N -1 0 460.464 3.114 50 0 JGAARM CCn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1-c1cccs1 ZINC000013254483 555370266 /nfs/dbraw/zinc/37/02/66/555370266.db2.gz KZCHZYXEDFOYIO-INIZCTEOSA-N -1 0 455.565 3.412 50 0 JGAARM Cc1c([N-]S(=O)(=O)c2c(F)cc(F)cc2Br)c(=O)n(-c2ccccc2)n1C ZINC000009665556 555376464 /nfs/dbraw/zinc/37/64/64/555376464.db2.gz XJYCLIBSACWXIB-UHFFFAOYSA-N -1 0 458.284 3.326 50 0 JGAARM COc1cc(NC(=O)Nc2ccc3nc([N-]S(C)(=O)=O)sc3c2)cc(OC)c1OC ZINC000013348744 555378571 /nfs/dbraw/zinc/37/85/71/555378571.db2.gz MNHRUVAFYAFQLR-UHFFFAOYSA-N -1 0 452.514 3.338 50 0 JGAARM CCn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1-c1ccoc1C ZINC000013392686 555394729 /nfs/dbraw/zinc/39/47/29/555394729.db2.gz XMIWOONXHJYXKE-SFHVURJKSA-N -1 0 453.524 3.252 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc(F)c(Cl)c1 ZINC000009674701 555399883 /nfs/dbraw/zinc/39/98/83/555399883.db2.gz IJVBJITYFUUQGU-HZPDHXFCSA-N -1 0 480.681 3.174 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C(C)C)cc4)c=3c2=O)cc1Cl ZINC000009675023 555400108 /nfs/dbraw/zinc/40/01/08/555400108.db2.gz XVWXDFBLYIEEMR-WOJBJXKFSA-N -1 0 455.902 3.404 50 0 JGAARM Cc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c(Cl)c1 ZINC000009674823 555400180 /nfs/dbraw/zinc/40/01/80/555400180.db2.gz SJLMYTSULCVSJZ-IRXDYDNUSA-N -1 0 476.718 3.343 50 0 JGAARM COc1ccc(NC(=O)CCn2ncc(=O)c3ccccc32)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009604404 555431169 /nfs/dbraw/zinc/43/11/69/555431169.db2.gz GCWZNCQLMGYQLV-UHFFFAOYSA-N -1 0 496.520 3.374 50 0 JGAARM CCc1cccc(-n2c(SCc3nc(=O)c4sccc4[n-]3)nnc2N2CCOCC2)c1 ZINC000009730920 555467014 /nfs/dbraw/zinc/46/70/14/555467014.db2.gz DWOKONQLZVQQJR-UHFFFAOYSA-N -1 0 454.581 3.257 50 0 JGAARM C[C@H]1CN(C(C)(C)CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)C[C@H](C)O1 ZINC000009760925 555485183 /nfs/dbraw/zinc/48/51/83/555485183.db2.gz HRIXCWNGKREIEN-HOTGVXAUSA-N -1 0 451.614 3.167 50 0 JGAARM CCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)[N-]2)cc1 ZINC000009762010 555487022 /nfs/dbraw/zinc/48/70/22/555487022.db2.gz MZAYCUVNJYSOFB-UHFFFAOYSA-N -1 0 453.929 3.359 50 0 JGAARM COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)cc1OC ZINC000013579050 555517673 /nfs/dbraw/zinc/51/76/73/555517673.db2.gz CLHANJRCNXPYIR-MOPGFXCFSA-N -1 0 482.489 3.105 50 0 JGAARM COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2)cc1 ZINC000013579044 555517701 /nfs/dbraw/zinc/51/77/01/555517701.db2.gz YGMZQVQXOPCHTC-WOJBJXKFSA-N -1 0 452.463 3.096 50 0 JGAARM COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2)cc1OC ZINC000013579052 555517941 /nfs/dbraw/zinc/51/79/41/555517941.db2.gz CLHANJRCNXPYIR-RTBURBONSA-N -1 0 482.489 3.105 50 0 JGAARM O=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O ZINC000019878858 555524554 /nfs/dbraw/zinc/52/45/54/555524554.db2.gz AXCSSGFAMMVEMR-CQSZACIVSA-N -1 0 453.257 3.414 50 0 JGAARM CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)SC(=Cc4ccc(F)cc4)C3=O)=C2[O-])cc1 ZINC000019879566 555525230 /nfs/dbraw/zinc/52/52/30/555525230.db2.gz VILRXZTVTAUANH-SZLZGVTBSA-N -1 0 468.462 3.371 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)NCc3c(F)cccc3F)cs2)cc1 ZINC000009828670 555526797 /nfs/dbraw/zinc/52/67/97/555526797.db2.gz ZSLDJQCYWGYJHH-UHFFFAOYSA-N -1 0 453.492 3.090 50 0 JGAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1c(C)cc(C)cc1C ZINC000013735737 555605827 /nfs/dbraw/zinc/60/58/27/555605827.db2.gz SIZRMLWKYIYXTB-UHFFFAOYSA-N -1 0 466.581 3.124 50 0 JGAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1 ZINC000010220422 555653608 /nfs/dbraw/zinc/65/36/08/555653608.db2.gz LERFHFDQLGEMFA-UHFFFAOYSA-N -1 0 483.937 3.459 50 0 JGAARM COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccco2)c3=O)CC1 ZINC000014049725 555674794 /nfs/dbraw/zinc/67/47/94/555674794.db2.gz XPLWVAUSIBMBIB-UHFFFAOYSA-N -1 0 476.558 3.298 50 0 JGAARM COc1cccc([C@]2(C)NC(=O)N([N-]C(=O)c3cc4c(C)nn(CC(C)C)c4s3)C2=O)c1 ZINC000014067900 555676882 /nfs/dbraw/zinc/67/68/82/555676882.db2.gz IQEWWBVKUIXJOB-QFIPXVFZSA-N -1 0 455.540 3.183 50 0 JGAARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(-c2ccc(=O)n(C)n2)c1 ZINC000010324825 555683698 /nfs/dbraw/zinc/68/36/98/555683698.db2.gz LTLIVBMTIJDGMK-UHFFFAOYSA-N -1 0 450.314 3.019 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(F)cc3)c(=O)c1=2)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020182753 555689875 /nfs/dbraw/zinc/68/98/75/555689875.db2.gz IDCSWVOQDAOJGU-JKSUJKDBSA-N -1 0 469.782 3.430 50 0 JGAARM COc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(C)c3)c(=O)[n-]2)c1 ZINC000011695394 555802154 /nfs/dbraw/zinc/80/21/54/555802154.db2.gz ZCOKPJKRRPTDFG-UHFFFAOYSA-N -1 0 485.504 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CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3cccc(Cl)c3C)cc2C(=O)[O-])C1 ZINC000035397320 569688135 /nfs/dbraw/zinc/68/81/35/569688135.db2.gz AWGUUSDKQKBCOY-AWEZNQCLSA-N -1 0 481.958 3.322 50 0 JGAARM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-] ZINC000035397782 569688250 /nfs/dbraw/zinc/68/82/50/569688250.db2.gz NVNPJDUVODHUPH-UHFFFAOYSA-N -1 0 493.536 3.278 50 0 JGAARM CCc1nc(C(=O)[N-]S(=O)(=O)N2CCc3ccccc3C2)nn1-c1c(Cl)cccc1Cl ZINC000069350790 569692748 /nfs/dbraw/zinc/69/27/48/569692748.db2.gz MCLOGCPCBSMXGD-UHFFFAOYSA-N -1 0 480.377 3.169 50 0 JGAARM COc1cc(NC(=O)c2c(C)[nH]nc2S(=O)(=O)[N-]c2ccc(Cl)cc2)cc(OC)c1 ZINC000035526600 569698857 /nfs/dbraw/zinc/69/88/57/569698857.db2.gz KEODWUQRWKDZMD-UHFFFAOYSA-N -1 0 450.904 3.442 50 0 JGAARM COC(=O)N1CCc2ccccc2[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC000077200000 569705091 /nfs/dbraw/zinc/70/50/91/569705091.db2.gz MCASRJCYULUNMJ-JOCHJYFZSA-N -1 0 495.561 3.199 50 0 JGAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)CC(C)C)cc1S(=O)(=O)NC(C)(C)C ZINC000095841226 569728841 /nfs/dbraw/zinc/72/88/41/569728841.db2.gz FVXSXYCRAKVMAA-UHFFFAOYSA-N -1 0 466.560 3.280 50 0 JGAARM COc1cc([C@H](c2sc3ncnn3c2[O-])N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC ZINC000096817172 569743184 /nfs/dbraw/zinc/74/31/84/569743184.db2.gz VAQNFPUTWLXLNV-OAQYLSRUSA-N -1 0 495.605 3.429 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Br)cc5)no4)c=3c2=O)cc1 ZINC000097931218 569746006 /nfs/dbraw/zinc/74/60/06/569746006.db2.gz LIBGFZILODBWJA-MSOLQXFVSA-N -1 0 497.309 3.391 50 0 JGAARM CCN(C(=O)CCC(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[n-]n3c(=O)c2C1)c1ccccc1 ZINC000097942133 569746103 /nfs/dbraw/zinc/74/61/03/569746103.db2.gz JQYKQOGOKMNDMN-UHFFFAOYSA-N -1 0 499.571 3.416 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(F)cc3F)c(=O)c1=2)Nc1ccc(Cl)cc1Cl ZINC000100032976 569751649 /nfs/dbraw/zinc/75/16/49/569751649.db2.gz VMSKQADEBYZSIS-HZPDHXFCSA-N -1 0 454.220 3.204 50 0 JGAARM O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000100613844 569765549 /nfs/dbraw/zinc/76/55/49/569765549.db2.gz TXIVFPUFTJQESD-UHFFFAOYSA-N -1 0 478.508 3.338 50 0 JGAARM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(Cc3cccc(Cl)c3)CC1)cn2CC(=O)[O-] ZINC000036356961 569771787 /nfs/dbraw/zinc/77/17/87/569771787.db2.gz MYCPDDPHYABTNH-QHCPKHFHSA-N -1 0 471.941 3.331 50 0 JGAARM Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)C(C)C)cc32)CC1 ZINC000036364806 569772693 /nfs/dbraw/zinc/77/26/93/569772693.db2.gz XTHNEOVDAYHKSE-QFIPXVFZSA-N -1 0 453.543 3.311 50 0 JGAARM Cc1cccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(Br)cc5)c(=O)c3=4)n2)c1 ZINC000101076291 569781721 /nfs/dbraw/zinc/78/17/21/569781721.db2.gz KVKYIIYLEWBZHM-IAGOWNOFSA-N -1 0 467.283 3.301 50 0 JGAARM Cc1cc(C)cc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4F)c=3c2=O)c1 ZINC000101083546 569781892 /nfs/dbraw/zinc/78/18/92/569781892.db2.gz LHVSDVCSZNSHSR-ROUUACIJSA-N -1 0 474.290 3.137 50 0 JGAARM 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COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Br)cc5)no4)c=3c2=O)cc1 ZINC000101275131 569788903 /nfs/dbraw/zinc/78/89/03/569788903.db2.gz HOVJRDYMVQNULC-DLBZAZTESA-N -1 0 483.282 3.001 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1 ZINC000101311517 569791707 /nfs/dbraw/zinc/79/17/07/569791707.db2.gz JQKRKNLNRIVFHV-SJORKVTESA-N -1 0 483.282 3.001 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccccc1Cl ZINC000101387531 569795650 /nfs/dbraw/zinc/79/56/50/569795650.db2.gz ANASJFSJIITXGT-HZPDHXFCSA-N -1 0 462.691 3.034 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)Nc1ccc(Br)cc1 ZINC000101387153 569795651 /nfs/dbraw/zinc/79/56/51/569795651.db2.gz RHORIRFNDYPCRX-JKSUJKDBSA-N -1 0 462.691 3.034 50 0 JGAARM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@@H]1c1ccc(Br)cc1 ZINC000101455988 569798119 /nfs/dbraw/zinc/79/81/19/569798119.db2.gz JCIIDPMWONEPFD-QGZVFWFLSA-N -1 0 475.343 3.208 50 0 JGAARM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@H]1c1ccc(Br)cc1 ZINC000101455983 569798158 /nfs/dbraw/zinc/79/81/58/569798158.db2.gz JCIIDPMWONEPFD-KRWDZBQOSA-N -1 0 475.343 3.208 50 0 JGAARM CCOc1ccccc1[C@H]1CC(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)=NN1C(=O)CC ZINC000101765504 569804572 /nfs/dbraw/zinc/80/45/72/569804572.db2.gz RNLAUAVZHNHSQQ-HXUWFJFHSA-N -1 0 476.533 3.335 50 0 JGAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@@H]1c1sccc1C ZINC000101765526 569804589 /nfs/dbraw/zinc/80/45/89/569804589.db2.gz LNPMIBGGHNUKJN-QGZVFWFLSA-N -1 0 452.536 3.306 50 0 JGAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@H]1c1sccc1C ZINC000101765679 569804758 /nfs/dbraw/zinc/80/47/58/569804758.db2.gz OBSWBWWXHDIITM-HNNXBMFYSA-N -1 0 458.927 3.342 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1 ZINC000038652486 569805756 /nfs/dbraw/zinc/80/57/56/569805756.db2.gz LRHUBFXOCDROQT-ZWKOTPCHSA-N -1 0 497.309 3.391 50 0 JGAARM 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O=C(Cn1c2ccccc2nc1C(F)(F)F)Nc1nnc([N-]S(=O)(=O)c2ccccc2)s1 ZINC000040139411 569817746 /nfs/dbraw/zinc/81/77/46/569817746.db2.gz YTBFVRJNUXDPJC-UHFFFAOYSA-N -1 0 482.469 3.346 50 0 JGAARM COC(=O)c1cccc(S(=O)(=O)[N-]c2cc(C(=O)Nc3nc(C)cs3)ccc2OC)c1 ZINC000040150873 569819814 /nfs/dbraw/zinc/81/98/14/569819814.db2.gz MUTFWGWDBGBPCQ-UHFFFAOYSA-N -1 0 461.521 3.300 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1 ZINC000049422349 569847850 /nfs/dbraw/zinc/84/78/50/569847850.db2.gz JQKRKNLNRIVFHV-DLBZAZTESA-N -1 0 483.282 3.001 50 0 JGAARM COC(=O)C[C@H](c1c(=O)nc2ccc(Br)cn2c1[O-])C1=Cc2ccccc2OC1 ZINC000205961282 569874564 /nfs/dbraw/zinc/87/45/64/569874564.db2.gz XHJFZNAHVYMVLF-HNNXBMFYSA-N -1 0 457.280 3.285 50 0 JGAARM COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000218004377 569882385 /nfs/dbraw/zinc/88/23/85/569882385.db2.gz PMZKCNHVEUOUTF-HXUWFJFHSA-N -1 0 451.475 3.204 50 0 JGAARM O=C([O-])[C@@H]1[C@H]2C[C@@H]3[C@H]4[C@@H]2Sc2[nH]c(=O)sc2[C@H]4c2cc(Br)ccc2OC(=O)[C@@H]31 ZINC000238950788 570048368 /nfs/dbraw/zinc/04/83/68/570048368.db2.gz ZMJMJBZJCZCMAU-VABQOHJCSA-N -1 0 480.361 3.307 50 0 JGAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000247394482 570068004 /nfs/dbraw/zinc/06/80/04/570068004.db2.gz MATJXMNZTLPUPO-QJXFVLBISA-N -1 0 490.990 3.038 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C ZINC000252441016 570080501 /nfs/dbraw/zinc/08/05/01/570080501.db2.gz AWDRATDZQPNJFN-GZIOFZNKSA-N -1 0 499.714 3.397 50 0 JGAARM Cc1ccc(C)c(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(N3CCOCC3)[nH]2)c1 ZINC000252588585 570083806 /nfs/dbraw/zinc/08/38/06/570083806.db2.gz ACTRJBPJEHIUCP-UHFFFAOYSA-N -1 0 464.486 3.128 50 0 JGAARM Cc1ccc(CN(CC(=O)NN=Cc2ccccc2C(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000252606852 570085580 /nfs/dbraw/zinc/08/55/80/570085580.db2.gz GWKVPLHTSYNTOA-UHFFFAOYSA-N -1 0 479.558 3.343 50 0 JGAARM CC(=O)c1c([O-])c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1cc2cccc3c2n(c1=O)CC3 ZINC000253398806 570096290 /nfs/dbraw/zinc/09/62/90/570096290.db2.gz CHVMUBOQGZQHIO-OAHLLOKOSA-N -1 0 457.438 3.322 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000253528209 570102778 /nfs/dbraw/zinc/10/27/78/570102778.db2.gz AWDRATDZQPNJFN-IDKFIGPBSA-N -1 0 499.714 3.397 50 0 JGAARM Cc1c(C)[n+]([O-])c([C@H](c2ccc(F)c(Cl)c2)c2c([O-])n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263587812 570172277 /nfs/dbraw/zinc/17/22/77/570172277.db2.gz LNXGDQYSHGAXKV-HXUWFJFHSA-N -1 0 498.942 3.378 50 0 JGAARM CCN(CC)C(=O)CSc1nc([O-])c(Cc2ccccc2)c(=O)n1-c1ccc(OC)cc1 ZINC000000969447 193993845 /nfs/dbraw/zinc/99/38/45/193993845.db2.gz YSDNBZIUVUEMGO-UHFFFAOYSA-N -1 0 453.564 3.498 50 0 JGAARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1 ZINC000001076227 194018312 /nfs/dbraw/zinc/01/83/12/194018312.db2.gz FIMAAXNXXKJLMV-UHFFFAOYSA-N -1 0 480.424 3.459 50 0 JGAARM O=C([O-])c1[nH]c2ccc(I)cc2c1CCN1C(=O)c2ccccc2C1=O ZINC000001508327 194126482 /nfs/dbraw/zinc/12/64/82/194126482.db2.gz RHHFBEVIASYMKB-UHFFFAOYSA-N -1 0 460.227 3.309 50 0 JGAARM O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl ZINC000001540187 194127485 /nfs/dbraw/zinc/12/74/85/194127485.db2.gz FKJMFCOMZYPWCO-HNNXBMFYSA-N -1 0 454.262 3.489 50 0 in-vitro JGAARM CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1 ZINC000001779631 194138721 /nfs/dbraw/zinc/13/87/21/194138721.db2.gz GNDNFQHNIMMADH-UHFFFAOYSA-N -1 0 492.579 3.067 50 0 JGAARM COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCCCC(=O)[O-] ZINC000002925501 194171408 /nfs/dbraw/zinc/17/14/08/194171408.db2.gz ACQAIYNCHIYAEA-UHFFFAOYSA-N -1 0 475.548 3.230 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]n2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1 ZINC000002974058 194189998 /nfs/dbraw/zinc/18/99/98/194189998.db2.gz OHXHGJYBCSCZCI-UHFFFAOYSA-N -1 0 494.598 3.046 50 0 JGAARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1O)Nc1ccc(F)cc1 ZINC000003220263 194241997 /nfs/dbraw/zinc/24/19/97/194241997.db2.gz LKAZIIRDLXEZSV-UHFFFAOYSA-N -1 0 450.469 3.189 50 0 JGAARM Cc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1 ZINC000003222226 194242929 /nfs/dbraw/zinc/24/29/29/194242929.db2.gz GCENKEVVFJWUJE-UHFFFAOYSA-N -1 0 458.507 3.458 50 0 JGAARM CCc1ccc(-n2c(SCC(=O)N3CCC(C(=O)[O-])CC3)nnc2-c2ccncc2)cc1 ZINC000003320286 194280699 /nfs/dbraw/zinc/28/06/99/194280699.db2.gz QXNMZSZZHFASDJ-UHFFFAOYSA-N -1 0 451.552 3.307 50 0 JGAARM CCOc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)N2CCC(C(=O)[O-])CC2)cc1 ZINC000003320292 194280734 /nfs/dbraw/zinc/28/07/34/194280734.db2.gz VDJGUCVDMRQADR-UHFFFAOYSA-N -1 0 467.547 3.200 50 0 JGAARM COc1ccc(CCNC(=O)c2ccc([N-]S(=O)(=O)c3c(C)noc3C)cc2)cc1OC ZINC000003958790 194367403 /nfs/dbraw/zinc/36/74/03/194367403.db2.gz PMBHJKXKXBAVIP-UHFFFAOYSA-N -1 0 459.524 3.082 50 0 JGAARM CCCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)[O-] ZINC000004100928 194377643 /nfs/dbraw/zinc/37/76/43/194377643.db2.gz JWJHASGBDDCIPN-UHFFFAOYSA-N -1 0 460.552 3.445 50 0 JGAARM COc1ccccc1-n1c(=O)cc([O-])nc1SCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C ZINC000009033921 194507957 /nfs/dbraw/zinc/50/79/57/194507957.db2.gz XMNAEFYCUXQAQH-HNNXBMFYSA-N -1 0 497.573 3.202 50 0 biogenic JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccccc1Cl ZINC000009674657 194881300 /nfs/dbraw/zinc/88/13/00/194881300.db2.gz ANASJFSJIITXGT-HOTGVXAUSA-N -1 0 462.691 3.034 50 0 JGAARM CCc1cccc(C)c1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(Cl)c3)c(=O)c1=2 ZINC000009675077 194881465 /nfs/dbraw/zinc/88/14/65/194881465.db2.gz HMPPVNWBTLSFMB-UXHICEINSA-N -1 0 455.902 3.151 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)nc(C)n1 ZINC000009715451 194913172 /nfs/dbraw/zinc/91/31/72/194913172.db2.gz JVBSZZGQHDVHRG-SFHVURJKSA-N -1 0 485.591 3.199 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)[O-] ZINC000009877475 195008984 /nfs/dbraw/zinc/00/89/84/195008984.db2.gz KRVUVOFGEPSAMN-ZBEGNZNMSA-N -1 0 484.924 3.375 50 0 JGAARM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000012605667 195051193 /nfs/dbraw/zinc/05/11/93/195051193.db2.gz CQCSUYFHWABRTC-UHFFFAOYSA-N -1 0 460.524 3.339 50 0 JGAARM COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000012746490 195102818 /nfs/dbraw/zinc/10/28/18/195102818.db2.gz JRBONAQJOIQZOC-UHFFFAOYSA-N -1 0 479.001 3.164 50 0 JGAARM CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000012877753 195167075 /nfs/dbraw/zinc/16/70/75/195167075.db2.gz ICUZXKFJBKMEIZ-GOHWNWGWSA-N -1 0 482.581 3.234 50 0 biogenic JGAARM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012883437 195169772 /nfs/dbraw/zinc/16/97/72/195169772.db2.gz GASZDIULMREVBT-ICSRJNTNSA-N -1 0 489.613 3.076 50 0 biogenic JGAARM COc1cc2c(c3oc(=O)c(CCC(=O)N4CCC[C@@H](C(=O)[O-])C4)c(C)c13)CCC(C)(C)O2 ZINC000012893596 195174179 /nfs/dbraw/zinc/17/41/79/195174179.db2.gz LGMJHIIQTGTXJE-OAHLLOKOSA-N -1 0 457.523 3.469 50 0 biogenic JGAARM O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[n-]1)Nc1ccc(F)c(F)c1 ZINC000020860969 195233328 /nfs/dbraw/zinc/23/33/28/195233328.db2.gz FOOXVTORPLIGKJ-UHFFFAOYSA-N -1 0 471.894 3.265 50 0 JGAARM CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])c3ccc(OC(C)C)cc3)cc2C[C@H]1C ZINC000020936215 195252874 /nfs/dbraw/zinc/25/28/74/195252874.db2.gz TTYKQZKUVRLTOG-VFNWGFHPSA-N -1 0 460.552 3.266 50 0 JGAARM Cc1cc2nc(COC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(C)cc3)cc(=O)n2o1 ZINC000021016983 195266870 /nfs/dbraw/zinc/26/68/70/195266870.db2.gz OQRDXOMUXLJBET-UHFFFAOYSA-N -1 0 453.476 3.062 50 0 JGAARM CSc1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c1 ZINC000021367318 195300140 /nfs/dbraw/zinc/30/01/40/195300140.db2.gz OZMICUXHWQEQNY-IAGOWNOFSA-N -1 0 474.340 3.103 50 0 JGAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)CC(C)C)cc1S(=O)(=O)NCC(C)C ZINC000096279135 130022511 /nfs/dbraw/zinc/02/25/11/130022511.db2.gz VHTBAAXUNZMEDE-UHFFFAOYSA-N -1 0 466.560 3.138 50 0 JGAARM CC[C@@H](C)NS(=O)(=O)c1cc(NC(=O)C(C)C)ccc1Oc1c(C)c(C(=O)[O-])nn1CC ZINC000096317798 130062352 /nfs/dbraw/zinc/06/23/52/130062352.db2.gz GIWNWZBYYAJPGR-CYBMUJFWSA-N -1 0 466.560 3.373 50 0 JGAARM CC(=O)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000035397914 518408928 /nfs/dbraw/zinc/40/89/28/518408928.db2.gz SWBDOWUNJNQPQR-UHFFFAOYSA-N -1 0 486.594 3.238 50 0 JGAARM CC(C)[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCCC4)CCC(C)(C)O2)C(=O)[O-] ZINC000012895664 519818595 /nfs/dbraw/zinc/81/85/95/519818595.db2.gz XLGDGDGULHCWCI-NRFANRHFSA-N -1 0 457.523 3.380 50 0 biogenic JGAARM CCCS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2s1 ZINC000033299038 520544886 /nfs/dbraw/zinc/54/48/86/520544886.db2.gz GRIJHSRDOCJCSQ-UHFFFAOYSA-N -1 0 456.567 3.298 50 0 JGAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000033078706 520617222 /nfs/dbraw/zinc/61/72/22/520617222.db2.gz TZFUMLFNXYPTJG-UHFFFAOYSA-N -1 0 472.973 3.329 50 0 JGAARM CCOc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000022621189 521119661 /nfs/dbraw/zinc/11/96/61/521119661.db2.gz XYDZTIUYUVMQSH-UHFFFAOYSA-N -1 0 452.492 3.308 50 0 JGAARM CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])C1 ZINC000033253404 521121331 /nfs/dbraw/zinc/12/13/31/521121331.db2.gz HDYPWJVCHCLCCO-CQSZACIVSA-N -1 0 450.488 3.104 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2c(F)cc(F)cc2Br)cc1S(=O)(=O)N(C)C ZINC000014868025 521127719 /nfs/dbraw/zinc/12/77/19/521127719.db2.gz XVVQNKWXTIJASD-UHFFFAOYSA-N -1 0 499.355 3.177 50 0 JGAARM CCOc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCN(C(=O)c3ccco3)CC2)cc1OC ZINC000022627401 521230701 /nfs/dbraw/zinc/23/07/01/521230701.db2.gz HYVGIZFDLBBBLQ-FQEVSTJZSA-N -1 0 497.577 3.353 50 0 JGAARM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1 ZINC000033253377 521304078 /nfs/dbraw/zinc/30/40/78/521304078.db2.gz RCGFMSVYIKRDEY-AWEZNQCLSA-N -1 0 450.488 3.104 50 0 JGAARM CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000008626493 521445390 /nfs/dbraw/zinc/44/53/90/521445390.db2.gz XPNGZVDFSVDEOX-UHFFFAOYSA-N -1 0 467.540 3.023 50 0 JGAARM CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000039146041 522288995 /nfs/dbraw/zinc/28/89/95/522288995.db2.gz WBXVVSQZXDFRRT-SFHVURJKSA-N -1 0 479.599 3.332 50 0 JGAARM CCc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4cc(Cl)ccc4OC)cc3oc2=O)no1 ZINC000064946898 522376934 /nfs/dbraw/zinc/37/69/34/522376934.db2.gz SIBFZKLYZGMYAP-UHFFFAOYSA-N -1 0 464.887 3.051 50 0 JGAARM COc1cc([C@@H](c2sc3ncnn3c2[O-])N2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000022609990 522914521 /nfs/dbraw/zinc/91/45/21/522914521.db2.gz REVCFCPATDGFSH-FQEVSTJZSA-N -1 0 481.578 3.434 50 0 JGAARM COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)[O-])c(C)c2cc1OC ZINC000002122969 523073328 /nfs/dbraw/zinc/07/33/28/523073328.db2.gz XGYDZBSEYGQZPQ-KRWDZBQOSA-N -1 0 459.882 3.127 50 0 biogenic JGAARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1ccc(F)c(F)c1 ZINC000033123230 523076484 /nfs/dbraw/zinc/07/64/84/523076484.db2.gz LDHYNEZZLUFRRR-UHFFFAOYSA-N -1 0 476.461 3.319 50 0 JGAARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000033123184 523077015 /nfs/dbraw/zinc/07/70/15/523077015.db2.gz AFNSVLYTLXKZOU-UHFFFAOYSA-N -1 0 458.471 3.180 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C(C)C)cc5)c(=O)c3=4)n2)c(OC)c1 ZINC000023126681 523289715 /nfs/dbraw/zinc/28/97/15/523289715.db2.gz JMOCOVPCOCZJCJ-LEWJYISDSA-N -1 0 476.493 3.371 50 0 JGAARM COc1ccc(-n2c3nnc(SCC(=O)[O-])n3c3sc4c(c3c2=O)CC[C@H](C)C4)cc1 ZINC000002298596 523324596 /nfs/dbraw/zinc/32/45/96/523324596.db2.gz XWEJXVCILCUKQV-NSHDSACASA-N -1 0 456.549 3.405 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4cccc5ccccc54)CC3)nc21 ZINC000001143187 523350078 /nfs/dbraw/zinc/35/00/78/523350078.db2.gz WDTLHAROMWRSEL-UHFFFAOYSA-N -1 0 488.573 3.182 50 0 JGAARM CC[C@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2ccc3nc([N-]S(C)(=O)=O)sc3c2)C1=O ZINC000021883083 523419487 /nfs/dbraw/zinc/41/94/87/523419487.db2.gz BUFVNUXFXQECFU-OAHLLOKOSA-N -1 0 494.982 3.464 50 0 JGAARM COc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCCCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000045967806 523751314 /nfs/dbraw/zinc/75/13/14/523751314.db2.gz XVHWNLXXVRNENL-UHFFFAOYSA-N -1 0 494.592 3.170 50 0 JGAARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000006146691 524193933 /nfs/dbraw/zinc/19/39/33/524193933.db2.gz ZGOCYCCXNXWCKZ-UHFFFAOYSA-N -1 0 459.549 3.004 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000016128999 524644649 /nfs/dbraw/zinc/64/46/49/524644649.db2.gz OCWPAZHKUGXFAM-UHFFFAOYSA-N -1 0 490.559 3.376 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)cc1 ZINC000009254459 524646776 /nfs/dbraw/zinc/64/67/76/524646776.db2.gz ZSFZKHCIUUPIFO-UHFFFAOYSA-N -1 0 467.547 3.481 50 0 JGAARM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3ccccc3C(F)(F)F)s2)cc1 ZINC000064991623 524658358 /nfs/dbraw/zinc/65/83/58/524658358.db2.gz MVFYKAISUKLUNK-UHFFFAOYSA-N -1 0 472.470 3.296 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc4c(c3)OCO4)cc2)nc(C)n1 ZINC000033332731 525288738 /nfs/dbraw/zinc/28/87/38/525288738.db2.gz MTYBUNBUQAHLPY-WMZJFQQLSA-N -1 0 452.492 3.275 50 0 JGAARM COc1ccc2c(C)c(CC(=O)N3CCC(C(=O)[O-])(c4ccccc4)CC3)c(=O)oc2c1OC ZINC000002115402 525496688 /nfs/dbraw/zinc/49/66/88/525496688.db2.gz ZQGBGYYITPJBQF-UHFFFAOYSA-N -1 0 465.502 3.306 50 0 biogenic JGAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(c3ccc(F)cc3)CC1)cn2CCC(=O)[O-] ZINC000036352822 525604831 /nfs/dbraw/zinc/60/48/31/525604831.db2.gz QQIYZDRGUFTMPO-HSZRJFAPSA-N -1 0 455.486 3.212 50 0 JGAARM Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2oc1=O ZINC000002131286 525676472 /nfs/dbraw/zinc/67/64/72/525676472.db2.gz MHVGZGYYFNJIHZ-FQEVSTJZSA-N -1 0 464.474 3.096 50 0 biogenic JGAARM Cc1c(C)c2ccc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2oc1=O ZINC000002131287 525676701 /nfs/dbraw/zinc/67/67/01/525676701.db2.gz MHVGZGYYFNJIHZ-HXUWFJFHSA-N -1 0 464.474 3.096 50 0 biogenic JGAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC(=O)NCC(=O)[O-])occ3-c1ccc(Cl)cc1 ZINC000002120135 525961777 /nfs/dbraw/zinc/96/17/77/525961777.db2.gz AESFNISGUWDONN-UHFFFAOYSA-N -1 0 482.876 3.028 50 0 biogenic JGAARM C[C@H](Sc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000022820578 525988820 /nfs/dbraw/zinc/98/88/20/525988820.db2.gz HHEOQRCLKDODIK-AWEZNQCLSA-N -1 0 499.570 3.404 50 0 JGAARM O=C([O-])[C@H](CN1C(=O)c2ccccc2C1=O)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002586064 526302406 /nfs/dbraw/zinc/30/24/06/526302406.db2.gz JCUPNDIMSQGEKU-QFIPXVFZSA-N -1 0 456.454 3.275 50 0 JGAARM Cc1nn2c(c1-c1ccc(C)c(S(=O)(=O)[N-]c3ccc(Cl)cn3)c1)NC(=O)CCC2=O ZINC000033122986 526309917 /nfs/dbraw/zinc/30/99/17/526309917.db2.gz FHAFYNXVAVWPPA-UHFFFAOYSA-N -1 0 459.915 3.389 50 0 JGAARM O=C([O-])c1ccccc1S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O ZINC000008437076 526397464 /nfs/dbraw/zinc/39/74/64/526397464.db2.gz AXCSSGFAMMVEMR-AWEZNQCLSA-N -1 0 453.257 3.414 50 0 JGAARM O=C(N[C@@H]1CCCc2ccccc21)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000022618384 526915882 /nfs/dbraw/zinc/91/58/82/526915882.db2.gz PRAVOMGAEJCAJD-LJQANCHMSA-N -1 0 462.531 3.464 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000038486719 527110888 /nfs/dbraw/zinc/11/08/88/527110888.db2.gz GGPQCHVNGRHCAI-CVEARBPZSA-N -1 0 471.246 3.132 50 0 JGAARM O=S(=O)([N-]c1ccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)cc1)c1cccs1 ZINC000021702587 527246189 /nfs/dbraw/zinc/24/61/89/527246189.db2.gz XEFYNHVXUYEMRH-UHFFFAOYSA-N -1 0 476.561 3.077 50 0 JGAARM O=C([O-])/C=C/C(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccccc1 ZINC000013576927 527543963 /nfs/dbraw/zinc/54/39/63/527543963.db2.gz WVGCSRNGZQGWRF-WGPCLECKSA-N -1 0 487.487 3.492 50 0 JGAARM CC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-] ZINC000096113673 535809846 /nfs/dbraw/zinc/80/98/46/535809846.db2.gz ITCQHRIEONFPRW-MSOLQXFVSA-N -1 0 470.522 3.138 50 0 biogenic JGAARM O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)s1 ZINC000000665670 553741989 /nfs/dbraw/zinc/74/19/89/553741989.db2.gz OOHYIWJFBFVLNR-UHFFFAOYSA-N -1 0 465.416 3.486 50 0 JGAARM CCNS(=O)(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(Br)cc3)sc2c1 ZINC000001917484 554004510 /nfs/dbraw/zinc/00/45/10/554004510.db2.gz BFYJFRIKOCJJFD-UHFFFAOYSA-N -1 0 476.399 3.158 50 0 JGAARM COc1ccc([C@@H](CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[N-]C(=O)C(F)(F)F)cc1 ZINC000002088493 554033499 /nfs/dbraw/zinc/03/34/99/554033499.db2.gz MUARERDHVRGEPX-GOSISDBHSA-N -1 0 476.455 3.241 50 0 JGAARM COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@@H](C(=O)[O-])c2ccccc2)cc(OC)c1OC ZINC000002109325 554049018 /nfs/dbraw/zinc/04/90/18/554049018.db2.gz ZXZPFGGUUZDXND-QFXXMJIKSA-N -1 0 490.512 3.425 50 0 biogenic JGAARM Cc1oc2c(cc3c(C)c(CCC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc3c2C)c1-c1ccccc1 ZINC000002114097 554052553 /nfs/dbraw/zinc/05/25/53/554052553.db2.gz GUFAWFXLUCKIKE-UHFFFAOYSA-N -1 0 490.512 3.381 50 0 biogenic JGAARM Cc1c2occ(-c3ccc(Cl)cc3)c2cc2c(C)c(CC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc12 ZINC000002115887 554053331 /nfs/dbraw/zinc/05/33/31/554053331.db2.gz RSDGODDXMFYGRS-UHFFFAOYSA-N -1 0 496.903 3.336 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)[O-] ZINC000002116700 554053711 /nfs/dbraw/zinc/05/37/11/554053711.db2.gz OXRNGPRPIZQGBF-IPQOISQHSA-N -1 0 484.549 3.437 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)occ3C(C)(C)C)C(=O)[O-] ZINC000002122700 554056886 /nfs/dbraw/zinc/05/68/86/554056886.db2.gz SNZQFYCYSSWEAT-ZLOXQWCVSA-N -1 0 484.549 3.419 50 0 biogenic JGAARM COc1cc2oc(=O)c(CC(=O)N3CCC(C(=O)[O-])(c4ccccc4)CC3)c(C)c2cc1OC ZINC000002125848 554058234 /nfs/dbraw/zinc/05/82/34/554058234.db2.gz TUVWRKXFJOGJNN-UHFFFAOYSA-N -1 0 465.502 3.306 50 0 biogenic JGAARM C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1C ZINC000002146172 554066288 /nfs/dbraw/zinc/06/62/88/554066288.db2.gz CKBKCLOQUVEIAS-GFCCVEGCSA-N -1 0 473.942 3.389 50 0 JGAARM COc1cc2oc(=O)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)[O-])c(C)c2cc1OC ZINC000002160577 554074100 /nfs/dbraw/zinc/07/41/00/554074100.db2.gz ZCEIFXHLZNBBOE-SFHVURJKSA-N -1 0 471.531 3.164 50 0 biogenic JGAARM CCOC(=O)[C@](O)(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1)C(F)(F)F ZINC000002260771 554121838 /nfs/dbraw/zinc/12/18/38/554121838.db2.gz DNWJTMKOXPGBEV-LJQANCHMSA-N -1 0 474.457 3.127 50 0 JGAARM NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002350378 554161023 /nfs/dbraw/zinc/16/10/23/554161023.db2.gz MLJIRLRVKIXZGD-UHFFFAOYSA-N -1 0 489.966 3.475 50 0 JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3)cc2)s1 ZINC000002359502 554165152 /nfs/dbraw/zinc/16/51/52/554165152.db2.gz GDKIKTIMMCUZCQ-UHFFFAOYSA-N -1 0 477.593 3.037 50 0 JGAARM CS(=O)(=O)N1CCC[C@@H](c2nnc([N-]c3ccn(Cc4ccccc4Cl)n3)s2)C1 ZINC000002730847 554314936 /nfs/dbraw/zinc/31/49/36/554314936.db2.gz LZXOWAFBKZVSGQ-CQSZACIVSA-N -1 0 452.993 3.319 50 0 JGAARM CCOCCCn1c(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2[n-]c1=S ZINC000002972151 554414082 /nfs/dbraw/zinc/41/40/82/554414082.db2.gz KEYMYDOCLWBASP-UHFFFAOYSA-N -1 0 452.580 3.074 50 0 JGAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(C(=O)NCc3ccccc3OC)cc1)c2=O ZINC000002973516 554414515 /nfs/dbraw/zinc/41/45/15/554414515.db2.gz LJVWIFWOXKPYRG-UHFFFAOYSA-N -1 0 489.553 3.459 50 0 JGAARM Cc1cccc(N2CCN(C(=O)CCn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)C[C@@H]2C)c1 ZINC000002975378 554415296 /nfs/dbraw/zinc/41/52/96/554415296.db2.gz RTFHNTOMGOWHKP-INIZCTEOSA-N -1 0 466.563 3.224 50 0 JGAARM COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCC(OC)(OC)CC3)cc2[n-]c1=S ZINC000003051951 554424837 /nfs/dbraw/zinc/42/48/37/554424837.db2.gz NYFAEVHAJOIVMK-UHFFFAOYSA-N -1 0 469.563 3.341 50 0 JGAARM CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000005706785 554492859 /nfs/dbraw/zinc/49/28/59/554492859.db2.gz BCOUNJSTYHPOIM-SFTDATJTSA-N -1 0 469.563 3.328 50 0 JGAARM NS(=O)(=O)c1ccc([O-])c(N2C(=O)c3cccc4c(C(=O)c5ccccc5)ccc(c43)C2=O)c1 ZINC000006142499 554508814 /nfs/dbraw/zinc/50/88/14/554508814.db2.gz GONHXPRLKWXPQZ-UHFFFAOYSA-N -1 0 472.478 3.224 50 0 JGAARM CSCC[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCCC4)CCC(C)(C)O2)C(=O)[O-] ZINC000008764558 554665126 /nfs/dbraw/zinc/66/51/26/554665126.db2.gz HEJBMCAIRBCXHU-KRWDZBQOSA-N -1 0 489.590 3.477 50 0 biogenic JGAARM Cc1c(C)c2ccc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])cc2oc1=O ZINC000008789243 554681638 /nfs/dbraw/zinc/68/16/38/554681638.db2.gz QUHKWINMBGJWEO-SZNDQCEHSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)[O-])(c2ccccc2)CC1 ZINC000008790078 554683069 /nfs/dbraw/zinc/68/30/69/554683069.db2.gz SCBPAOSXGHUPNU-SFTDATJTSA-N -1 0 499.608 3.022 50 0 biogenic JGAARM CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O ZINC000008790102 554683105 /nfs/dbraw/zinc/68/31/05/554683105.db2.gz SFNHXPDYDKJQJD-IBGZPJMESA-N -1 0 456.424 3.309 50 0 biogenic JGAARM CN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O ZINC000008790103 554683118 /nfs/dbraw/zinc/68/31/18/554683118.db2.gz SFNHXPDYDKJQJD-LJQANCHMSA-N -1 0 456.424 3.309 50 0 biogenic JGAARM CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc(=O)c2c1 ZINC000008845877 554743909 /nfs/dbraw/zinc/74/39/09/554743909.db2.gz SHVIQBQELDQIRC-UHFFFAOYSA-N -1 0 450.476 3.199 50 0 JGAARM CCC[C@@H](NC(=O)COc1cc2occ(-c3nncn3-c3ccccc3)c(=O)c2cc1CC)C(=O)[O-] ZINC000008861632 554758950 /nfs/dbraw/zinc/75/89/50/554758950.db2.gz SHKARAXTDGRFDR-HXUWFJFHSA-N -1 0 490.516 3.351 50 0 JGAARM CCOC(=O)[C@](NC(=O)c1cccc(F)c1)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F ZINC000008872996 554770025 /nfs/dbraw/zinc/77/00/25/554770025.db2.gz JRGLSQSBYZGBOU-LAUBAEHRSA-N -1 0 465.403 3.459 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)[O-] ZINC000008876527 554771632 /nfs/dbraw/zinc/77/16/32/554771632.db2.gz JPWNMAPTZSNOOF-OZHDRKLKSA-N -1 0 489.638 3.181 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)[O-] ZINC000008876528 554771714 /nfs/dbraw/zinc/77/17/14/554771714.db2.gz JPWNMAPTZSNOOF-GSVKQLFOSA-N -1 0 489.638 3.181 50 0 biogenic JGAARM CSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1 ZINC000008916822 554811366 /nfs/dbraw/zinc/81/13/66/554811366.db2.gz SPGSGJRWIYOHPP-UHFFFAOYSA-N -1 0 459.937 3.069 50 0 JGAARM CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])nc([O-])n(CCc2ccc(OC)c(OC)c2)c1=O ZINC000008971399 554844022 /nfs/dbraw/zinc/84/40/22/554844022.db2.gz XPKTVUCYAJWAFX-DEOSSOPVSA-N -1 0 490.560 3.363 50 0 biogenic JGAARM O=S(=O)([N-]c1nc2ccccc2nc1N1CCN(c2ccc(O)cc2)CC1)c1ccccc1 ZINC000009126916 554921484 /nfs/dbraw/zinc/92/14/84/554921484.db2.gz ACLGVAOTPPLHCL-UHFFFAOYSA-N -1 0 461.547 3.463 50 0 JGAARM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(N4CCOCC4)c(Cl)c3)c(Cl)cc21 ZINC000009129047 554926646 /nfs/dbraw/zinc/92/66/46/554926646.db2.gz PWALIPRAWONLSA-UHFFFAOYSA-N -1 0 458.323 3.076 50 0 JGAARM CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])[nH]c(=O)n(-c2ccc(Br)cc2)c1=O ZINC000009129126 554926824 /nfs/dbraw/zinc/92/68/24/554926824.db2.gz RSPDCSBPLQHZEN-HXUWFJFHSA-N -1 0 481.350 3.443 50 0 JGAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1ccccc1F ZINC000009218396 554987411 /nfs/dbraw/zinc/98/74/11/554987411.db2.gz CLULILNOEBUOBV-UHFFFAOYSA-N -1 0 492.550 3.440 50 0 JGAARM COc1cc(Cl)c([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c(OC)c1 ZINC000009274249 555046609 /nfs/dbraw/zinc/04/66/09/555046609.db2.gz RIFXKXOKJVOKPN-UHFFFAOYSA-N -1 0 493.950 3.411 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc(C)nn2-c2ccc(C)cc2)cc1 ZINC000009285167 555058983 /nfs/dbraw/zinc/05/89/83/555058983.db2.gz CMGUHPUPXAKLGE-UHFFFAOYSA-N -1 0 462.597 3.320 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccco2)ccc1N1CCCC1 ZINC000009378541 555139944 /nfs/dbraw/zinc/13/99/44/555139944.db2.gz FLJAJMGAGLOPSN-UHFFFAOYSA-N -1 0 498.561 3.058 50 0 JGAARM CS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(Br)ccc2Br)cc1 ZINC000009442624 555215013 /nfs/dbraw/zinc/21/50/13/555215013.db2.gz OSZITBIVVDSNKW-UHFFFAOYSA-N -1 0 469.176 3.416 50 0 JGAARM COc1ccc(C(=O)N2CCO[C@H](C)C2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000009468145 555247015 /nfs/dbraw/zinc/24/70/15/555247015.db2.gz ZMUOLYKTDIAGFP-CYBMUJFWSA-N -1 0 469.357 3.119 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCCC1 ZINC000009468842 555249706 /nfs/dbraw/zinc/24/97/06/555249706.db2.gz LWJDZCGBDSAHKH-UHFFFAOYSA-N -1 0 462.952 3.463 50 0 JGAARM Cc1cccc2nc(CSc3nc4n[nH]cc4c(=O)n3-c3ccccc3Cl)cc(=O)n12 ZINC000009490626 555266334 /nfs/dbraw/zinc/26/63/34/555266334.db2.gz IDZSBWBNJJKNPG-UHFFFAOYSA-N -1 0 450.911 3.371 50 0 JGAARM Nc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518021 555311796 /nfs/dbraw/zinc/31/17/96/555311796.db2.gz BSRQMZGJZOTPJP-UHFFFAOYSA-N -1 0 477.590 3.178 50 0 JGAARM O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009643380 555356243 /nfs/dbraw/zinc/35/62/43/555356243.db2.gz USMVFJMCSNVEDA-UHFFFAOYSA-N -1 0 459.480 3.053 50 0 JGAARM CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1 ZINC000009668837 555382675 /nfs/dbraw/zinc/38/26/75/555382675.db2.gz HBMNEDNUMFDZNK-UHFFFAOYSA-N -1 0 494.620 3.129 50 0 JGAARM CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009582985 555390180 /nfs/dbraw/zinc/39/01/80/555390180.db2.gz KYFDWPYTPWGIBO-UHFFFAOYSA-N -1 0 457.487 3.047 50 0 JGAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nncn1-c1cccc(Cl)c1 ZINC000013398122 555395156 /nfs/dbraw/zinc/39/51/56/555395156.db2.gz UYNJSDLHISBTRA-GOSISDBHSA-N -1 0 455.927 3.306 50 0 JGAARM CCn1c(Cc2ccccc2)nnc1SCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013407518 555396547 /nfs/dbraw/zinc/39/65/47/555396547.db2.gz SOMMBGDARBYMEV-HXUWFJFHSA-N -1 0 463.563 3.274 50 0 JGAARM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000009680223 555407866 /nfs/dbraw/zinc/40/78/66/555407866.db2.gz UNTLEUWQZSTWAM-UHFFFAOYSA-N -1 0 458.515 3.194 50 0 JGAARM CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCn1[n-]c(=O)ccc1=O ZINC000009595171 555411582 /nfs/dbraw/zinc/41/15/82/555411582.db2.gz KZQMFEGVAMREPY-UHFFFAOYSA-N -1 0 463.925 3.091 50 0 JGAARM C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)C[C@@H](C)O1 ZINC000009760926 555485237 /nfs/dbraw/zinc/48/52/37/555485237.db2.gz HRIXCWNGKREIEN-HZPDHXFCSA-N -1 0 451.614 3.167 50 0 JGAARM O=C([O-])C=CC(=O)Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000013576338 555515304 /nfs/dbraw/zinc/51/53/04/555515304.db2.gz UUSZVRRYTIUTOI-FDMDGMSGSA-N -1 0 475.320 3.453 50 0 JGAARM CCOC(=O)c1ccc(NC(=O)[C@H](C)SC2=NC(=O)C(Cc3ccccc3)C([O-])=N2)cc1 ZINC000010059006 555608692 /nfs/dbraw/zinc/60/86/92/555608692.db2.gz WUTSYXUSWFUBDN-AWEZNQCLSA-N -1 0 453.520 3.362 50 0 JGAARM C[C@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)C(=O)[O-] ZINC000013751021 555609487 /nfs/dbraw/zinc/60/94/87/555609487.db2.gz INMLAUIQRIDQTN-NSHDSACASA-N -1 0 460.581 3.493 50 0 JGAARM CCc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3Cl)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000020082830 555630951 /nfs/dbraw/zinc/63/09/51/555630951.db2.gz OWROPXFIWOUTTL-YVNCXZRQSA-N -1 0 454.910 3.246 50 0 JGAARM COc1cccc(CNC(=O)c2nc(=O)c3c(COCc4ccc(C(=O)[O-])cc4)csc3[nH]2)c1 ZINC000013985427 555666905 /nfs/dbraw/zinc/66/69/05/555666905.db2.gz CDQRIIUMNLMHRH-UHFFFAOYSA-N -1 0 479.514 3.338 50 0 JGAARM CCOC(=O)Cc1csc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)n1 ZINC000010323108 555683150 /nfs/dbraw/zinc/68/31/50/555683150.db2.gz UFMWORZHMZMBMM-UHFFFAOYSA-N -1 0 451.551 3.363 50 0 JGAARM COc1ccc2[nH]c3c([n-]c(=S)n(CCC(=O)N4CCN(c5ccccc5F)CC4)c3=O)c2c1 ZINC000020330408 555775565 /nfs/dbraw/zinc/77/55/65/555775565.db2.gz CLQUMTOERIFOMY-UHFFFAOYSA-N -1 0 481.553 3.427 50 0 JGAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1Oc1ccccc1 ZINC000011858369 555838282 /nfs/dbraw/zinc/83/82/82/555838282.db2.gz UNVOFLYWZBYCQP-UHFFFAOYSA-N -1 0 488.543 3.355 50 0 JGAARM CC[C@@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)[O-] ZINC000011865456 555839935 /nfs/dbraw/zinc/83/99/35/555839935.db2.gz MLXKVTZAZDKCPN-SFDCACGMSA-N -1 0 470.522 3.129 50 0 JGAARM CCCc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1 ZINC000011913891 555863609 /nfs/dbraw/zinc/86/36/09/555863609.db2.gz NVYBCMHTCAMRPP-UHFFFAOYSA-N -1 0 455.924 3.299 50 0 JGAARM O=C([O-])[C@@H]1Sc2[nH]c(=O)sc2[C@@H]2c3cc(Br)cc(Br)c3OC(=O)[C@H]12 ZINC000011990720 555877864 /nfs/dbraw/zinc/87/78/64/555877864.db2.gz ZLCHJXJCPAEMJD-MATHAZKKSA-N -1 0 493.154 3.187 50 0 JGAARM CCc1nc2sc([C@H](c3cccc(OC)c3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341900 555953977 /nfs/dbraw/zinc/95/39/77/555953977.db2.gz BNSKMLUGUHNMRP-IBGZPJMESA-N -1 0 467.551 3.208 50 0 JGAARM CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341906 555954317 /nfs/dbraw/zinc/95/43/17/555954317.db2.gz XKQCDSAGOHKOIZ-SFHVURJKSA-N -1 0 473.505 3.477 50 0 JGAARM CSc1nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccccn2)n1 ZINC000012368131 555960392 /nfs/dbraw/zinc/96/03/92/555960392.db2.gz BNHJBFDNSALELT-UHFFFAOYSA-N -1 0 470.458 3.185 50 0 JGAARM O=C(Nc1ccc(F)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc([C@H]2CNC(=O)C2)cc1 ZINC000012375376 555962448 /nfs/dbraw/zinc/96/24/48/555962448.db2.gz SNLUJZNQVVRRTI-MRXNPFEDSA-N -1 0 453.495 3.482 50 0 JGAARM O=C(Nc1ccc(F)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1 ZINC000012375377 555962549 /nfs/dbraw/zinc/96/25/49/555962549.db2.gz SNLUJZNQVVRRTI-INIZCTEOSA-N -1 0 453.495 3.482 50 0 JGAARM COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000012381990 555970455 /nfs/dbraw/zinc/97/04/55/555970455.db2.gz UVCTVMHGDHMEAC-TVNWYLLRSA-N -1 0 475.339 3.454 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)NC[C@H](c2ccco2)N(C)C)c1 ZINC000012521020 555991851 /nfs/dbraw/zinc/99/18/51/555991851.db2.gz SVXBZXQLSIXCKC-HXUWFJFHSA-N -1 0 457.552 3.430 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cnc4cc(C)nn4c3C)ccc2OC)cc1 ZINC000012526402 555994998 /nfs/dbraw/zinc/99/49/98/555994998.db2.gz HQTNIYANKQTOQE-UHFFFAOYSA-N -1 0 481.534 3.416 50 0 JGAARM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C)c3[O-])=Nc3ccccc3S2)c(OC)c1OC ZINC000015834945 556020303 /nfs/dbraw/zinc/02/03/03/556020303.db2.gz AOGWLIJVICBKRP-QGZVFWFLSA-N -1 0 469.519 3.163 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)ccc1F ZINC000012544831 556021102 /nfs/dbraw/zinc/02/11/02/556021102.db2.gz SVFLNDPAVSBBLI-UHFFFAOYSA-N -1 0 472.494 3.336 50 0 JGAARM O=C(NCc1ccc2c(c1)OCO2)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000012561197 556054024 /nfs/dbraw/zinc/05/40/24/556054024.db2.gz OVGAKUXCVWPSGA-UHFFFAOYSA-N -1 0 479.514 3.031 50 0 JGAARM O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000012584650 556082274 /nfs/dbraw/zinc/08/22/74/556082274.db2.gz MNKKKSKTFMKKFA-UHFFFAOYSA-N -1 0 456.549 3.252 50 0 JGAARM COc1ccc(NC(=O)c2ccccc2S(C)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000023687027 556083303 /nfs/dbraw/zinc/08/33/03/556083303.db2.gz PPNCLTJKIBQYEK-UHFFFAOYSA-N -1 0 478.523 3.291 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)occ3C(C)(C)C)C(=O)[O-] ZINC000015956261 556088368 /nfs/dbraw/zinc/08/83/68/556088368.db2.gz SNZQFYCYSSWEAT-NPMABZOXSA-N -1 0 484.549 3.419 50 0 JGAARM CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)[O-])c2ccccc2)CC1 ZINC000015969376 556095257 /nfs/dbraw/zinc/09/52/57/556095257.db2.gz CSEIMFYFORZMLJ-HXJFWZBSSA-N -1 0 489.613 3.400 50 0 JGAARM COc1cc(CNC(C)=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OC ZINC000025179015 556202720 /nfs/dbraw/zinc/20/27/20/556202720.db2.gz TWMPZQQGOGOHTR-LDADJPATSA-N -1 0 459.886 3.012 50 0 JGAARM COc1cc([C@@H]2NC(=O)N(C)[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc(OC)c1OC ZINC000025329143 556209075 /nfs/dbraw/zinc/20/90/75/556209075.db2.gz HOYVBGVMYNTZLL-YZVOILCLSA-N -1 0 474.457 3.220 50 0 JGAARM CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F ZINC000027530867 556291004 /nfs/dbraw/zinc/29/10/04/556291004.db2.gz JKXUMWXWURWTLQ-LAUBAEHRSA-N -1 0 465.403 3.459 50 0 JGAARM CSCC[C@@H](NC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)[O-] ZINC000013120187 556332472 /nfs/dbraw/zinc/33/24/72/556332472.db2.gz PUDRBIVFCGHTPD-GOSISDBHSA-N -1 0 453.520 3.247 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000029552512 556353452 /nfs/dbraw/zinc/35/34/52/556353452.db2.gz BHTRKEVKTKCXOH-HGOJZQILSA-N -1 0 499.714 3.397 50 0 JGAARM CCOc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)[O-])c3c(C)[nH]c4ccccc43)CC2)cc1 ZINC000032096363 556415614 /nfs/dbraw/zinc/41/56/14/556415614.db2.gz IBDJSUMBGNTHQU-QFIPXVFZSA-N -1 0 457.552 3.007 50 0 JGAARM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000032117139 556425473 /nfs/dbraw/zinc/42/54/73/556425473.db2.gz SOBQDWLROZXWSA-SGEFVQMOSA-N -1 0 474.466 3.361 50 0 JGAARM Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000032845976 556509707 /nfs/dbraw/zinc/50/97/07/556509707.db2.gz BEEBCCQKUQTGQT-UHFFFAOYSA-N -1 0 451.512 3.164 50 0 JGAARM CCc1c(C(N)=O)cnn1-c1ccc([N-]S(=O)(=O)c2cc(Br)ccc2OC)cc1 ZINC000032915870 556539657 /nfs/dbraw/zinc/53/96/57/556539657.db2.gz GNSVGBXXKXTPLF-UHFFFAOYSA-N -1 0 479.356 3.106 50 0 JGAARM CCc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1 ZINC000032961889 556579662 /nfs/dbraw/zinc/57/96/62/556579662.db2.gz AMUSFNIRWTZBEP-UHFFFAOYSA-N -1 0 466.563 3.470 50 0 JGAARM 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CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)s1 ZINC000001738626 194132774 /nfs/dbraw/zinc/13/27/74/194132774.db2.gz MRBKHLAXNCUIST-UHFFFAOYSA-N -1 0 478.552 3.179 50 0 JGAARM CSCC[C@H](NC(=O)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1)C(=O)[O-] ZINC000002953070 194178439 /nfs/dbraw/zinc/17/84/39/194178439.db2.gz JZODMCRADMBCOS-XFNCEPBJSA-N -1 0 467.341 3.136 50 0 JGAARM Cc1ccc(-n2c(SCC(=O)N3CCC(C(=O)[O-])CC3)nnc2-c2cccnc2)c(C)c1 ZINC000003320279 194280692 /nfs/dbraw/zinc/28/06/92/194280692.db2.gz RJWMVUSGXCENKI-UHFFFAOYSA-N -1 0 451.552 3.361 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2ccccc2F)c1 ZINC000003339694 194289656 /nfs/dbraw/zinc/28/96/56/194289656.db2.gz NGAABZQETTVWEQ-UHFFFAOYSA-N -1 0 474.466 3.136 50 0 JGAARM CCc1c(C)sc2nc3c(C(=O)N4CCOCC4)cc(C(=O)c4ccccc4[O-])cn3c(=O)c12 ZINC000003418684 194318020 /nfs/dbraw/zinc/31/80/20/194318020.db2.gz YQXJKSVWWKFVFQ-UHFFFAOYSA-N -1 0 477.542 3.189 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1 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/nfs/dbraw/zinc/01/32/51/195013251.db2.gz HZXRJYHRRYYRIL-UHFFFAOYSA-N -1 0 464.518 3.278 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2cc(C)sc2C)c1 ZINC000012605365 195050444 /nfs/dbraw/zinc/05/04/44/195050444.db2.gz FOCUITPMZBIAFD-UHFFFAOYSA-N -1 0 487.669 3.033 50 0 JGAARM CN(C)c1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000012605586 195050958 /nfs/dbraw/zinc/05/09/58/195050958.db2.gz BRAONFPZTXGMKJ-UHFFFAOYSA-N -1 0 452.385 3.111 50 0 JGAARM C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012630473 195062651 /nfs/dbraw/zinc/06/26/51/195062651.db2.gz RLQXKSPLYFUYJW-CYBMUJFWSA-N -1 0 485.595 3.201 50 0 JGAARM CCOc1ccc(-c2nnc(SCc3cccc(S(=O)(=O)N(C)C)c3)n2CCC(=O)[O-])cc1 ZINC000012743456 195101643 /nfs/dbraw/zinc/10/16/43/195101643.db2.gz OKGZTTLLWIFPNP-UHFFFAOYSA-N -1 0 490.607 3.361 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])c2ccccc2)CC1 ZINC000012867195 195161853 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IPMRVSUGEMGPAG-UHFFFAOYSA-N -1 0 482.381 3.072 50 0 JGAARM CC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)[n-]c1=O ZINC000045900312 519750144 /nfs/dbraw/zinc/75/01/44/519750144.db2.gz PDVQSWROMYSCOY-ZDUSSCGKSA-N -1 0 451.508 3.112 50 0 JGAARM CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)CCC(=O)[O-])C2=O)cc1 ZINC000013615940 520383049 /nfs/dbraw/zinc/38/30/49/520383049.db2.gz ALGXGXOVEJQJAM-OAQYLSRUSA-N -1 0 452.507 3.043 50 0 JGAARM CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCCC4)ccc3n2)CC1 ZINC000033260901 520617677 /nfs/dbraw/zinc/61/76/77/520617677.db2.gz WIQGIZNNPZEHDD-UHFFFAOYSA-N -1 0 481.597 3.100 50 0 JGAARM CCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000033078705 520618003 /nfs/dbraw/zinc/61/80/03/520618003.db2.gz BSVHKWIHYJWZMU-UHFFFAOYSA-N -1 0 472.973 3.329 50 0 JGAARM CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(F)c(C)c3)c(=O)[n-]2)cc1 ZINC000008604698 521066550 /nfs/dbraw/zinc/06/65/50/521066550.db2.gz MHODRDPQTNXXDH-UHFFFAOYSA-N -1 0 477.539 3.180 50 0 JGAARM CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1 ZINC000033253376 521120109 /nfs/dbraw/zinc/12/01/09/521120109.db2.gz RCGFMSVYIKRDEY-CQSZACIVSA-N -1 0 450.488 3.104 50 0 JGAARM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])C1 ZINC000033253417 521302765 /nfs/dbraw/zinc/30/27/65/521302765.db2.gz XMFMIYVSKUWWDQ-ZDUSSCGKSA-N -1 0 468.478 3.243 50 0 JGAARM CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)CCC(=O)[O-])cc3)C2=O)cc1 ZINC000022706421 521481974 /nfs/dbraw/zinc/48/19/74/521481974.db2.gz VQLMVLSBBYPGBC-GOSISDBHSA-N -1 0 470.503 3.091 50 0 JGAARM COC(=O)c1c2c(sc1N1C(=O)C[C@@H](Sc3ncccc3C(=O)[O-])C1=O)C[C@H](C)CC2 ZINC000019880961 521784957 /nfs/dbraw/zinc/78/49/57/521784957.db2.gz UDMTYELSPXZWIB-QMTHXVAHSA-N -1 0 460.533 3.177 50 0 JGAARM COC(=O)c1sc(S(=O)(=O)[N-]c2cccc(OC(F)(F)F)c2)c(C(=O)OC)c1C ZINC000012525869 522430074 /nfs/dbraw/zinc/43/00/74/522430074.db2.gz VCJMKVAUGBCGKB-UHFFFAOYSA-N -1 0 453.416 3.329 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCCC2)cc(OC)c1OC ZINC000008604941 522753070 /nfs/dbraw/zinc/75/30/70/522753070.db2.gz NOYKNDACJKUVFW-UHFFFAOYSA-N -1 0 465.572 3.095 50 0 JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)s1 ZINC000033387713 522778045 /nfs/dbraw/zinc/77/80/45/522778045.db2.gz MSKVYWUEYDHWBP-JYRVWZFOSA-N -1 0 473.605 3.428 50 0 JGAARM COCC(=O)Nc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260717 522788570 /nfs/dbraw/zinc/78/85/70/522788570.db2.gz KDUJBFXQHHGDQO-UHFFFAOYSA-N -1 0 454.914 3.498 50 0 JGAARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000033123238 523077297 /nfs/dbraw/zinc/07/72/97/523077297.db2.gz IUNBMVLZPAERIW-UHFFFAOYSA-N -1 0 454.508 3.349 50 0 JGAARM CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000014932545 523563200 /nfs/dbraw/zinc/56/32/00/523563200.db2.gz GRBRNPAMQBMGSG-UHFFFAOYSA-N -1 0 454.533 3.058 50 0 JGAARM COc1ccc(CCN2C(=O)CC[C@@H](C(=O)[O-])[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000008626901 523944601 /nfs/dbraw/zinc/94/46/01/523944601.db2.gz FNSZNRJQXVTBTA-UZUQRXQVSA-N -1 0 473.522 3.337 50 0 JGAARM COc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])NC2=S)cc1 ZINC000008399634 524383561 /nfs/dbraw/zinc/38/35/61/524383561.db2.gz ZWQLXTZDNXGYAC-DHDCSXOGSA-N -1 0 463.309 3.183 50 0 JGAARM COc1ccc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000022627211 524640202 /nfs/dbraw/zinc/64/02/02/524640202.db2.gz JRSODBRNZRNQBL-UHFFFAOYSA-N -1 0 471.466 3.218 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2C)c(OC)c1 ZINC000033122981 524684248 /nfs/dbraw/zinc/68/42/48/524684248.db2.gz JKVPZIHYESWRMP-UHFFFAOYSA-N -1 0 484.534 3.357 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCC3)c2)cc1OC ZINC000033307512 524687450 /nfs/dbraw/zinc/68/74/50/524687450.db2.gz MMMGHRLTEBTBAU-UHFFFAOYSA-N -1 0 490.607 3.360 50 0 JGAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 ZINC000016097935 524878163 /nfs/dbraw/zinc/87/81/63/524878163.db2.gz RGGNQQYPACZYHZ-UHFFFAOYSA-N -1 0 454.570 3.069 50 0 JGAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 ZINC000016150555 524882414 /nfs/dbraw/zinc/88/24/14/524882414.db2.gz UAVJMFHIBZPTOM-UHFFFAOYSA-N -1 0 462.549 3.330 50 0 JGAARM Cc1ccccc1C(=O)Nc1ccc2nc(N3CCN(CC(=O)NC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260654 525064146 /nfs/dbraw/zinc/06/41/46/525064146.db2.gz NUJPXRXPEQQXMI-UHFFFAOYSA-N -1 0 489.576 3.140 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2SC(C)C)n(C)c(=O)n3C)cc1OC ZINC000045941037 525081610 /nfs/dbraw/zinc/08/16/10/525081610.db2.gz WUGMZAMYHXMADV-UHFFFAOYSA-N -1 0 451.570 3.196 50 0 JGAARM CS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2nnc(SCc3ccccc3F)s2)n1 ZINC000016751859 525284529 /nfs/dbraw/zinc/28/45/29/525284529.db2.gz BRWNBMOVQFQMFC-UHFFFAOYSA-N -1 0 459.937 3.069 50 0 JGAARM Cc1cc(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)cc(=O)oc2c1 ZINC000002130335 525382072 /nfs/dbraw/zinc/38/20/72/525382072.db2.gz RECFGSCXLBEPBT-KUHUBIRLSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM COc1ccc2c(C)c(CCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1C ZINC000002131779 525496341 /nfs/dbraw/zinc/49/63/41/525496341.db2.gz SLHBVRVJPSYLRR-NRFANRHFSA-N -1 0 478.501 3.350 50 0 biogenic JGAARM CSCC[C@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000016183217 525587640 /nfs/dbraw/zinc/58/76/40/525587640.db2.gz HYVGYNVPDADYCV-UQRISPGASA-N -1 0 467.341 3.136 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000035397899 525595053 /nfs/dbraw/zinc/59/50/53/525595053.db2.gz HVICLSKSGHKROQ-UHFFFAOYSA-N -1 0 458.584 3.344 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000008648379 525621364 /nfs/dbraw/zinc/62/13/64/525621364.db2.gz OXCQWZKAURRYEJ-UHFFFAOYSA-N -1 0 464.550 3.107 50 0 JGAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3cccs3)[n-]c2=O)cc1Cl ZINC000012414590 525631108 /nfs/dbraw/zinc/63/11/08/525631108.db2.gz KIBJWHMHSJQSID-UHFFFAOYSA-N -1 0 469.997 3.035 50 0 JGAARM Cc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@H]1CCCO1 ZINC000012521254 525989806 /nfs/dbraw/zinc/98/98/06/525989806.db2.gz JLTUHEKCPJSLPI-OAHLLOKOSA-N -1 0 453.358 3.467 50 0 JGAARM O=C([O-])[C@@H]1Sc2[nH]c(=O)sc2[C@@H]2c3cc(Br)cc(Br)c3OC(=O)[C@@H]12 ZINC000008763278 526294320 /nfs/dbraw/zinc/29/43/20/526294320.db2.gz ZLCHJXJCPAEMJD-BRDIYROLSA-N -1 0 493.154 3.187 50 0 JGAARM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cc(C)ccc3C)cn2CC(=O)N2CCOCC2)n1 ZINC000033307903 526300612 /nfs/dbraw/zinc/30/06/12/526300612.db2.gz ABCZKUANWWAMFM-UHFFFAOYSA-N -1 0 474.608 3.196 50 0 JGAARM O=C([O-])c1cc(NS(=O)(=O)c2ccc(F)c(F)c2)ccc1N1CCN(c2ccccn2)CC1 ZINC000033253039 526352511 /nfs/dbraw/zinc/35/25/11/526352511.db2.gz PPMIZNXAIDVSSG-UHFFFAOYSA-N -1 0 474.489 3.185 50 0 JGAARM O=C([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OS(=O)(=O)c1cccc(Cl)c1Cl ZINC000008883987 526355351 /nfs/dbraw/zinc/35/53/51/526355351.db2.gz ZBDOPKHUAIHTJR-UHFFFAOYSA-N -1 0 480.347 3.244 50 0 JGAARM O=C([O-])c1cnc(SCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)n1-c1ccc(F)cc1 ZINC000008826060 526403705 /nfs/dbraw/zinc/40/37/05/526403705.db2.gz XFSCOXHDMBGDES-GOSISDBHSA-N -1 0 495.598 3.150 50 0 JGAARM O=C(CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2F)cc1)Nc1ccccc1O ZINC000012507986 526857544 /nfs/dbraw/zinc/85/75/44/526857544.db2.gz FQWOBDYPJBSNGE-UHFFFAOYSA-N -1 0 477.901 3.354 50 0 JGAARM CC[C@@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2C)c(S(=O)(=O)NCc2ccco2)c1 ZINC000096317898 535465019 /nfs/dbraw/zinc/46/50/19/535465019.db2.gz JVVZFFXKBTWZOO-CYBMUJFWSA-N -1 0 490.538 3.275 50 0 JGAARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ncc(Br)cc3Br)C2=O)c1 ZINC000000805208 553784549 /nfs/dbraw/zinc/78/45/49/553784549.db2.gz KZCSDHMLRKEZPY-WQLSENKSSA-N -1 0 480.116 3.494 50 0 JGAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)[O-])c(=O)oc2c1 ZINC000002122056 554056328 /nfs/dbraw/zinc/05/63/28/554056328.db2.gz CRKWSFPJWAMIHR-QGZVFWFLSA-N -1 0 459.882 3.127 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)[O-] ZINC000002122552 554056794 /nfs/dbraw/zinc/05/67/94/554056794.db2.gz YAZPBEBSTNSXGF-ZLOXQWCVSA-N -1 0 496.560 3.309 50 0 biogenic JGAARM Cc1cc(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)c(C)c(=O)oc2c1 ZINC000002131651 554060621 /nfs/dbraw/zinc/06/06/21/554060621.db2.gz MMKYMEZOBIWZRU-QRWLVFNGSA-N -1 0 478.501 3.485 50 0 biogenic JGAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])occ3-c1ccccc1 ZINC000002152717 554070732 /nfs/dbraw/zinc/07/07/32/554070732.db2.gz FRLQLRNWIHJBNN-FQEVSTJZSA-N -1 0 491.500 3.075 50 0 biogenic JGAARM CCc1c(C)c2ccc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2oc1=O ZINC000002160799 554074019 /nfs/dbraw/zinc/07/40/19/554074019.db2.gz UMWPWFHKTYSDDP-OAQYLSRUSA-N -1 0 478.501 3.350 50 0 biogenic JGAARM CCc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2oc1=O ZINC000002160798 554074024 /nfs/dbraw/zinc/07/40/24/554074024.db2.gz UMWPWFHKTYSDDP-NRFANRHFSA-N -1 0 478.501 3.350 50 0 biogenic JGAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)occ3-c1ccccc1 ZINC000002160346 554074044 /nfs/dbraw/zinc/07/40/44/554074044.db2.gz HWYJSLWGTJWCQX-VWLOTQADSA-N -1 0 490.512 3.399 50 0 biogenic JGAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)OCC(Br)(Br)Br ZINC000002193116 554088323 /nfs/dbraw/zinc/08/83/23/554088323.db2.gz IWMFXKMJHINILH-VIFPVBQESA-N -1 0 473.943 3.247 50 0 JGAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 ZINC000002363660 554166806 /nfs/dbraw/zinc/16/68/06/554166806.db2.gz IJUNIGCVDMSPFE-UHFFFAOYSA-N -1 0 477.955 3.066 50 0 JGAARM COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002373794 554172159 /nfs/dbraw/zinc/17/21/59/554172159.db2.gz SNGXPDGAYOIBKI-UHFFFAOYSA-N -1 0 478.577 3.088 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000002468760 554224642 /nfs/dbraw/zinc/22/46/42/554224642.db2.gz ZMYQUJUKXFGZNY-UHFFFAOYSA-N -1 0 469.548 3.130 50 0 JGAARM CS(=O)(=O)N1CCC[C@H](c2nnc([N-]c3ccn(Cc4ccccc4Cl)n3)s2)C1 ZINC000002730848 554314985 /nfs/dbraw/zinc/31/49/85/554314985.db2.gz LZXOWAFBKZVSGQ-AWEZNQCLSA-N -1 0 452.993 3.319 50 0 JGAARM Cc1c(Br)c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)nn1C ZINC000002777539 554340396 /nfs/dbraw/zinc/34/03/96/554340396.db2.gz VMWQZDOZGQDEOG-QMMMGPOBSA-N -1 0 450.362 3.080 50 0 JGAARM O=C(CCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000002975383 554415259 /nfs/dbraw/zinc/41/52/59/554415259.db2.gz KCIXYBDBEIBRFD-UHFFFAOYSA-N -1 0 472.954 3.180 50 0 JGAARM COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000002996817 554421858 /nfs/dbraw/zinc/42/18/58/554421858.db2.gz RGIQKTPUUJZIHJ-ZBDCHNAPSA-N -1 0 474.513 3.287 50 0 biogenic JGAARM CCOC(=O)C1C(c2ccccc2)=NC(=S)N[C@@H]1c1ccc(OCC(=O)[O-])c(OCC)c1 ZINC000008452682 554598369 /nfs/dbraw/zinc/59/83/69/554598369.db2.gz ASTZKRUORDQYTF-OAQYLSRUSA-N -1 0 456.520 3.042 50 0 JGAARM CSc1nsc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)nn3)cc2)n1 ZINC000008814331 554696684 /nfs/dbraw/zinc/69/66/84/554696684.db2.gz QEQFUFTUQJIDIN-UHFFFAOYSA-N -1 0 489.029 3.235 50 0 JGAARM Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1 ZINC000008815738 554697171 /nfs/dbraw/zinc/69/71/71/554697171.db2.gz LUDWXANBOHKRIP-LZYBPNLTSA-N -1 0 478.288 3.297 50 0 JGAARM CC(C)c1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1 ZINC000008916818 554811397 /nfs/dbraw/zinc/81/13/97/554811397.db2.gz RTGUMSVPNPAQGK-UHFFFAOYSA-N -1 0 455.924 3.470 50 0 JGAARM CCOC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccc(F)cc4)c[n-]n3c(=O)n2)cc1 ZINC000009106665 554897201 /nfs/dbraw/zinc/89/72/01/554897201.db2.gz KYQQUIVMQHROKY-UHFFFAOYSA-N -1 0 467.482 3.131 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CNC(=O)Cc2ccccc2)ccc1Cl ZINC000009120101 554912552 /nfs/dbraw/zinc/91/25/52/554912552.db2.gz JQUYKWPULZAWNB-UHFFFAOYSA-N -1 0 487.965 3.447 50 0 JGAARM CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000009129253 554927156 /nfs/dbraw/zinc/92/71/56/554927156.db2.gz KEQLWLZWXJSHBK-ICSRJNTNSA-N -1 0 489.613 3.076 50 0 JGAARM COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC(=O)[O-] ZINC000009189708 554961779 /nfs/dbraw/zinc/96/17/79/554961779.db2.gz LSMKNZAXMCDAJA-VCHYOVAHSA-N -1 0 456.476 3.142 50 0 JGAARM COC(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)cc(C(=O)OC)c1 ZINC000009223651 554993975 /nfs/dbraw/zinc/99/39/75/554993975.db2.gz YNXBSAYBPCYAHZ-UHFFFAOYSA-N -1 0 498.513 3.322 50 0 JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1 ZINC000009274235 555046581 /nfs/dbraw/zinc/04/65/81/555046581.db2.gz QVFOVUYZFLHTNR-UHFFFAOYSA-N -1 0 463.924 3.402 50 0 JGAARM CC(C)COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000009334475 555101977 /nfs/dbraw/zinc/10/19/77/555101977.db2.gz VSIYZTLLLWFDEA-KRWDZBQOSA-N -1 0 498.561 3.496 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(CN2CCCC2=O)cc1 ZINC000009367465 555129638 /nfs/dbraw/zinc/12/96/38/555129638.db2.gz QIXCWBIQJGOXLZ-UHFFFAOYSA-N -1 0 456.549 3.319 50 0 JGAARM O=C(Nc1ccc2c(c1)OCO2)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009468774 555249421 /nfs/dbraw/zinc/24/94/21/555249421.db2.gz BRFMMNABFIHLMJ-UHFFFAOYSA-N -1 0 454.460 3.240 50 0 JGAARM CC[C@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)NCCC(=O)[O-] ZINC000009476611 555257639 /nfs/dbraw/zinc/25/76/39/555257639.db2.gz RNASMXCXPMFLQV-FQEVSTJZSA-N -1 0 498.576 3.158 50 0 JGAARM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000009492620 555272834 /nfs/dbraw/zinc/27/28/34/555272834.db2.gz WZPNMWOCJGVXML-UHFFFAOYSA-N -1 0 466.581 3.263 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cnccn3)ccc2OC)cc1Br ZINC000009493897 555277070 /nfs/dbraw/zinc/27/70/70/555277070.db2.gz 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[O-]c1c([C@H](c2ccccc2Cl)N2CCN(CCO)CC2)sc2nc(-c3ccco3)nn12 ZINC000090485772 569720952 /nfs/dbraw/zinc/72/09/52/569720952.db2.gz GEBNFFYPHZXCLB-KRWDZBQOSA-N -1 0 459.959 3.109 50 0 JGAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)c2ccccc2C)cc1S(=O)(=O)NC(C)C ZINC000095841253 569728856 /nfs/dbraw/zinc/72/88/56/569728856.db2.gz NIHOSSVCPFKCCO-UHFFFAOYSA-N -1 0 486.550 3.466 50 0 JGAARM COC(=O)C[C@H](c1ccc(OCC(N)=O)cc1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114680 569733550 /nfs/dbraw/zinc/73/35/50/569733550.db2.gz KTXNDQRACUIFMR-GOSISDBHSA-N -1 0 489.480 3.430 50 0 biogenic JGAARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(N)=O ZINC000096115566 569734422 /nfs/dbraw/zinc/73/44/22/569734422.db2.gz KZVJDQSDEKWRHT-MRXNPFEDSA-N -1 0 487.464 3.479 50 0 biogenic JGAARM O=C([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000096683483 569742883 /nfs/dbraw/zinc/74/28/83/569742883.db2.gz RULQETMDOAYGAR-UHFFFAOYSA-N -1 0 495.557 3.237 50 0 JGAARM 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Cn1ncc2c1nc(C1CC1)cc2C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1 ZINC000036614707 569778357 /nfs/dbraw/zinc/77/83/57/569778357.db2.gz PRGNTOUPNGSKMT-UHFFFAOYSA-N -1 0 483.941 3.342 50 0 JGAARM Cc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)n1 ZINC000101076304 569781643 /nfs/dbraw/zinc/78/16/43/569781643.db2.gz QQBZWKAONZDKHS-IAGOWNOFSA-N -1 0 467.283 3.301 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1 ZINC000101166259 569785532 /nfs/dbraw/zinc/78/55/32/569785532.db2.gz KEWVOKLWERUXPV-ROUUACIJSA-N -1 0 461.400 3.036 50 0 JGAARM Cc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c(Cl)c1 ZINC000101165763 569785542 /nfs/dbraw/zinc/78/55/42/569785542.db2.gz SJLMYTSULCVSJZ-DLBZAZTESA-N -1 0 476.718 3.343 50 0 JGAARM COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101172434 569785997 /nfs/dbraw/zinc/78/59/97/569785997.db2.gz RSRKZWWSCVEPRW-DOTOQJQBSA-N -1 0 476.714 3.318 50 0 JGAARM Cc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(Br)cc5)c(=O)c3=4)n2)cc1 ZINC000101272646 569788779 /nfs/dbraw/zinc/78/87/79/569788779.db2.gz XNNGHSYPGYGTBB-SJORKVTESA-N -1 0 467.283 3.301 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(F)cc3)c(=O)c1=2)Nc1cc(C(F)(F)F)ccc1Cl ZINC000101388173 569795780 /nfs/dbraw/zinc/79/57/80/569795780.db2.gz IDCSWVOQDAOJGU-HZPDHXFCSA-N -1 0 469.782 3.430 50 0 JGAARM COc1ccc([C@H]2CC(c3c([O-])n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1OC ZINC000101495713 569800594 /nfs/dbraw/zinc/80/05/94/569800594.db2.gz KIGGJYSMIIMRGC-LJQANCHMSA-N -1 0 453.520 3.165 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4Br)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000038486720 569801574 /nfs/dbraw/zinc/80/15/74/569801574.db2.gz TWVUHXSUIPSQPF-CVEARBPZSA-N -1 0 471.246 3.132 50 0 JGAARM CCOc1ccc(N(Cc2nn3c([n-]2)nc(C)cc3=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000101581742 569801625 /nfs/dbraw/zinc/80/16/25/569801625.db2.gz TTWTZNHBQNACRV-UHFFFAOYSA-N -1 0 473.942 3.174 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)cc1OC ZINC000101629151 569802003 /nfs/dbraw/zinc/80/20/03/569802003.db2.gz MEQKPWZMLKNBJS-QZTJIDSGSA-N -1 0 488.562 3.188 50 0 JGAARM CCOc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccccc4C)c3=O)=NN2C(=O)CC)cc1 ZINC000101765405 569804510 /nfs/dbraw/zinc/80/45/10/569804510.db2.gz FIPOYWFYJCVUMO-HXUWFJFHSA-N -1 0 462.506 3.026 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(N[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)cc2)no1 ZINC000101829174 569805575 /nfs/dbraw/zinc/80/55/75/569805575.db2.gz RHXZMALEDHDORF-QGZVFWFLSA-N -1 0 460.899 3.181 50 0 JGAARM CC(C)Oc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1 ZINC000101893502 569807590 /nfs/dbraw/zinc/80/75/90/569807590.db2.gz UROFMWLZYDADOX-OALUTQOASA-N -1 0 450.430 3.156 50 0 JGAARM CCOc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)n1 ZINC000101893172 569807594 /nfs/dbraw/zinc/80/75/94/569807594.db2.gz ZOMAIVOEPIATKJ-ZWKOTPCHSA-N -1 0 470.848 3.421 50 0 JGAARM Cc1ccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)c(C)c1 ZINC000102254682 569811410 /nfs/dbraw/zinc/81/14/10/569811410.db2.gz GYLLYXGZSVCOLG-KRWDZBQOSA-N -1 0 456.549 3.305 50 0 JGAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2ccccc2C)n(C)c(=O)c(=O)n3C)cc1 ZINC000102513027 569813754 /nfs/dbraw/zinc/81/37/54/569813754.db2.gz JNUVDJCXXPODQV-UHFFFAOYSA-N -1 0 481.530 3.147 50 0 JGAARM COc1cc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccc(F)cc4)c32)ccc1OCC(N)=O ZINC000040267794 569823354 /nfs/dbraw/zinc/82/33/54/569823354.db2.gz ZPOMFFXPNWOUDC-OAHLLOKOSA-N -1 0 453.426 3.311 50 0 JGAARM O=C(CSc1ncc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[n-]1)Nc1ccccc1 ZINC000046016265 569842236 /nfs/dbraw/zinc/84/22/36/569842236.db2.gz ZJEUXCYLEMNZMK-UHFFFAOYSA-N -1 0 469.466 3.352 50 0 JGAARM Cc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[n-]2)cc1 ZINC000046016309 569842325 /nfs/dbraw/zinc/84/23/25/569842325.db2.gz CFFLVZFELXBULB-UHFFFAOYSA-N -1 0 497.520 3.338 50 0 JGAARM Cc1ccc(N2CCCS2(=O)=O)cc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000049504096 569848133 /nfs/dbraw/zinc/84/81/33/569848133.db2.gz PMRDKPFRBQPSPD-UHFFFAOYSA-N -1 0 451.389 3.160 50 0 JGAARM COC(=O)c1ccc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cc(OC)ccc4OC)c32)cc1 ZINC000049543278 569848420 /nfs/dbraw/zinc/84/84/20/569848420.db2.gz GKVBENWYUOHBLQ-INIZCTEOSA-N -1 0 450.447 3.453 50 0 biogenic JGAARM COc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)C=CC(=O)[O-])c3)C2=O)cc1Cl ZINC000113561501 569861884 /nfs/dbraw/zinc/86/18/84/569861884.db2.gz BCUJVVMNXFEBSQ-IWAYRVGRSA-N -1 0 460.895 3.352 50 0 JGAARM CSCC[C@@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCCC4)CCC(C)(C)O2)C(=O)[O-] ZINC000208202391 569874963 /nfs/dbraw/zinc/87/49/63/569874963.db2.gz HEJBMCAIRBCXHU-QGZVFWFLSA-N -1 0 489.590 3.477 50 0 JGAARM CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccccc3)[C@@H]2C1=O ZINC000238900488 570047450 /nfs/dbraw/zinc/04/74/50/570047450.db2.gz IVPGAULDPUIBKM-AQCKIFKESA-N -1 0 498.626 3.409 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(F)c3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000245226467 570055062 /nfs/dbraw/zinc/05/50/62/570055062.db2.gz YUWZFCHSBDVHMO-ICDZXHCJSA-N -1 0 496.502 3.497 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccs3)[C@@H]2C1=O ZINC000245236921 570057050 /nfs/dbraw/zinc/05/70/50/570057050.db2.gz WTGFPVYQFNVVAD-IJRGOULGSA-N -1 0 490.628 3.080 50 0 JGAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4/C=C/c3ccccc3)[C@@H]2C1=O ZINC000245238550 570057489 /nfs/dbraw/zinc/05/74/89/570057489.db2.gz UAJPZFQBOLUYDE-RXGFGHKBSA-N -1 0 496.610 3.440 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000245327277 570065078 /nfs/dbraw/zinc/06/50/78/570065078.db2.gz NVNOPLSRTSMGCB-UEDWAMCQSA-N -1 0 483.650 3.464 50 0 JGAARM COc1ccccc1N1CCN2c3ccccc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@H]2C1 ZINC000248154887 570075609 /nfs/dbraw/zinc/07/56/09/570075609.db2.gz YMTIQFMEWFUSFL-YWEHKCAJSA-N -1 0 482.540 3.216 50 0 JGAARM O=C([O-])C[C@@H]1SC(=NN=Cc2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)NC1=O ZINC000252477488 570081602 /nfs/dbraw/zinc/08/16/02/570081602.db2.gz OXHAYXGMEREAEC-INIZCTEOSA-N -1 0 462.871 3.223 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252695061 570095026 /nfs/dbraw/zinc/09/50/26/570095026.db2.gz UJDWMJUPHRWHSD-FKSLSLAPSA-N -1 0 469.623 3.074 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(C)C)C(=O)[O-])CC1 ZINC000252695244 570095029 /nfs/dbraw/zinc/09/50/29/570095029.db2.gz WXIMULDBFITBTF-WAPOTWQKSA-N -1 0 483.650 3.464 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)CC1)C(=O)[O-] ZINC000252695135 570095065 /nfs/dbraw/zinc/09/50/65/570095065.db2.gz VMYAOGINVNZJQD-XSEPRYCASA-N -1 0 483.650 3.464 50 0 JGAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 ZINC000252695349 570095093 /nfs/dbraw/zinc/09/50/93/570095093.db2.gz YROHGOFLPLIONP-WTGUMLROSA-N -1 0 483.650 3.464 50 0 JGAARM COc1cc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c([O-])cc(C)oc2=O)cc2c1OCO2 ZINC000253471695 570099422 /nfs/dbraw/zinc/09/94/22/570099422.db2.gz XPUIIQMBBYSGNF-GOSISDBHSA-N -1 0 469.465 3.411 50 0 JGAARM O=C([O-])c1cccc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000000990734 193998480 /nfs/dbraw/zinc/99/84/80/193998480.db2.gz ASRCTCMQXOEYGG-SNDHGLFQSA-N -1 0 452.466 3.216 50 0 JGAARM Cn1nccc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000001027575 194005134 /nfs/dbraw/zinc/00/51/34/194005134.db2.gz ZTMHLTOGLOEGAU-UHFFFAOYSA-N -1 0 460.459 3.041 50 0 JGAARM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(I)c1 ZINC000001075505 194018041 /nfs/dbraw/zinc/01/80/41/194018041.db2.gz FRICMROQZGUVRQ-UHFFFAOYSA-N -1 0 461.277 3.277 50 0 JGAARM COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc4ccccc4n3)cc2)n1 ZINC000001206899 194070384 /nfs/dbraw/zinc/07/03/84/194070384.db2.gz BOJQSAXQOLJXEF-UHFFFAOYSA-N -1 0 465.491 3.095 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]C(=O)c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)cc1 ZINC000001397080 194114704 /nfs/dbraw/zinc/11/47/04/194114704.db2.gz HRFMEHJXPSRWCE-UHFFFAOYSA-N -1 0 467.330 3.331 50 0 JGAARM Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)[O-])c(C)c3cc2c1C ZINC000002111216 194157020 /nfs/dbraw/zinc/15/70/20/194157020.db2.gz CGJKRMGTEDSMLD-LJQANCHMSA-N -1 0 470.522 3.129 50 0 biogenic JGAARM COc1cc([C@H]2[C@@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc(Br)c1O ZINC000002455963 194161267 /nfs/dbraw/zinc/16/12/67/194161267.db2.gz GNWIGQNBLCWGST-IRXDYDNUSA-N -1 0 466.284 3.176 50 0 JGAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1 ZINC000002308871 194159494 /nfs/dbraw/zinc/15/94/94/194159494.db2.gz ROYMRAVJTHZLMO-SQWSFHKJSA-N -1 0 499.386 3.266 50 0 JGAARM O=C(CC[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000002966803 194184537 /nfs/dbraw/zinc/18/45/37/194184537.db2.gz OIQUWYVOYCPIJQ-IBGZPJMESA-N -1 0 467.982 3.137 50 0 JGAARM Cc1ccc(Cl)cc1N1CCN(C(=O)C[C@@H]2N=C3c4ccccc4[N-]C(=S)N3C2=O)CC1 ZINC000002966981 194184772 /nfs/dbraw/zinc/18/47/72/194184772.db2.gz DKTJSCVNDFDBOJ-SFHVURJKSA-N -1 0 467.982 3.055 50 0 JGAARM CSCC[C@@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000002994586 194197716 /nfs/dbraw/zinc/19/77/16/194197716.db2.gz HYVGYNVPDADYCV-KECPUOCWSA-N -1 0 467.341 3.136 50 0 JGAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-n2cnc3ccccc32)cc1 ZINC000003216808 194241023 /nfs/dbraw/zinc/24/10/23/194241023.db2.gz DVAUMEFPLQNIPF-UHFFFAOYSA-O -1 0 459.511 3.147 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1 ZINC000003261306 194255314 /nfs/dbraw/zinc/25/53/14/194255314.db2.gz BBTXTMBASGEDEC-UHFFFAOYSA-N -1 0 480.542 3.238 50 0 JGAARM Cc1c(NS(=O)(=O)c2cc(C(=O)[O-])cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C ZINC000003268480 194257485 /nfs/dbraw/zinc/25/74/85/194257485.db2.gz UCUCZUYKLXAAAR-UHFFFAOYSA-N -1 0 456.307 3.290 50 0 JGAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000003299637 194271966 /nfs/dbraw/zinc/27/19/66/194271966.db2.gz NJAMOJOHUJHTJN-UHFFFAOYSA-N -1 0 486.999 3.266 50 0 JGAARM O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000003373441 194306806 /nfs/dbraw/zinc/30/68/06/194306806.db2.gz LBOPMMRFSYOLJQ-UHFFFAOYSA-N -1 0 487.541 3.313 50 0 JGAARM O=C([O-])[C@@H]1Sc2[nH]c(=O)sc2[C@H]2c3cc(Br)cc(Br)c3OC(=O)[C@@H]12 ZINC000003637796 194346242 /nfs/dbraw/zinc/34/62/42/194346242.db2.gz ZLCHJXJCPAEMJD-NYNCVSEMSA-N -1 0 493.154 3.187 50 0 JGAARM COc1ccc([C@@H]2Nc3ccccc3C(=O)N2[N-]S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000003641475 194347181 /nfs/dbraw/zinc/34/71/81/194347181.db2.gz DANQDRYQMZONPJ-JOCHJYFZSA-N -1 0 453.520 3.472 50 0 JGAARM COc1ccc([C@@H]2Nc3ccccc3C(=O)N2[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000003641490 194347291 /nfs/dbraw/zinc/34/72/91/194347291.db2.gz XGAQSBRBVADVIL-JOCHJYFZSA-N -1 0 453.520 3.472 50 0 JGAARM O=C([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1 ZINC000003770989 194361215 /nfs/dbraw/zinc/36/12/15/194361215.db2.gz UGJBAOFPTSOORI-UHFFFAOYSA-N -1 0 487.262 3.165 50 0 JGAARM COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H]([N-]C(=O)C(F)(F)F)CC2 ZINC000004583473 194392539 /nfs/dbraw/zinc/39/25/39/194392539.db2.gz MMPDMRMUKXXBSV-AWEZNQCLSA-N -1 0 453.413 3.414 50 0 in-vitro JGAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21 ZINC000009044758 194509568 /nfs/dbraw/zinc/50/95/68/194509568.db2.gz MFFGCTAVWWFSEP-FCHUYYIVSA-N -1 0 486.528 3.228 50 0 biogenic JGAARM O=C([O-])CN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O ZINC000009264932 194646976 /nfs/dbraw/zinc/64/69/76/194646976.db2.gz GYVREQKVHFHJER-MDWZMJQESA-N -1 0 454.245 3.203 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1cccc(Cl)c1 ZINC000009674664 194881297 /nfs/dbraw/zinc/88/12/97/194881297.db2.gz AFVZHROLHVIVNJ-CVEARBPZSA-N -1 0 462.691 3.034 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4c(C)cc(C)cc4C)c=3c2=O)cc1Cl ZINC000009675123 194881523 /nfs/dbraw/zinc/88/15/23/194881523.db2.gz AHAJEFFIYAKPCJ-UXHICEINSA-N -1 0 455.902 3.206 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)N3CCN(c4ccccc4)CC3)cs2)cc1 ZINC000009828555 194977179 /nfs/dbraw/zinc/97/71/79/194977179.db2.gz AEJYXEGATCPQGZ-UHFFFAOYSA-N -1 0 456.593 3.144 50 0 JGAARM C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012630475 195062490 /nfs/dbraw/zinc/06/24/90/195062490.db2.gz RLQXKSPLYFUYJW-ZDUSSCGKSA-N -1 0 485.595 3.201 50 0 JGAARM COc1ccc(NC(=O)CN2c3ccccc3OCCC2=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000012630628 195062512 /nfs/dbraw/zinc/06/25/12/195062512.db2.gz AHJUDTYQJFJJSZ-UHFFFAOYSA-N -1 0 499.520 3.389 50 0 JGAARM O=C(Nc1ccn(-c2ccccc2)n1)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000012631146 195063433 /nfs/dbraw/zinc/06/34/33/195063433.db2.gz IMJFOXBNIWKQTR-UHFFFAOYSA-N -1 0 474.502 3.095 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000012891226 195172986 /nfs/dbraw/zinc/17/29/86/195172986.db2.gz LQSGRURSAZWYKP-NWZJSZKRSA-N -1 0 494.592 3.406 50 0 biogenic JGAARM O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000020736574 195213364 /nfs/dbraw/zinc/21/33/64/195213364.db2.gz FPMACIYSAJTYRW-OAQYLSRUSA-N -1 0 489.345 3.452 50 0 JGAARM CN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1 ZINC000058332070 195377965 /nfs/dbraw/zinc/37/79/65/195377965.db2.gz JKDZZWHYGNRTNA-UHFFFAOYSA-N -1 0 450.474 3.038 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000102819942 130316006 /nfs/dbraw/zinc/31/60/06/130316006.db2.gz GGPQCHVNGRHCAI-HOTGVXAUSA-N -1 0 471.246 3.132 50 0 JGAARM CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)[n-]c1=O ZINC000046078363 519702004 /nfs/dbraw/zinc/70/20/04/519702004.db2.gz JAWVOOANAPKXIW-UHFFFAOYSA-N -1 0 451.508 3.032 50 0 JGAARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCC3)c2)cc1 ZINC000033307576 519727119 /nfs/dbraw/zinc/72/71/19/519727119.db2.gz PJBFXVNPHJLJTN-UHFFFAOYSA-N -1 0 487.607 3.302 50 0 JGAARM CC(C)[C@H](CO)NC(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000036576319 519816577 /nfs/dbraw/zinc/81/65/77/519816577.db2.gz AWONJNFMDKILMD-INIZCTEOSA-N -1 0 453.973 3.497 50 0 JGAARM CCOCCOc1ccc(-c2nnc(CCC(=O)N(C)Cc3ccccc3)c(=O)[n-]2)cc1OC ZINC000034766965 520038813 /nfs/dbraw/zinc/03/88/13/520038813.db2.gz ZZJYSCMQRFDXQX-UHFFFAOYSA-N -1 0 466.538 3.259 50 0 JGAARM CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OCC(=O)[O-] ZINC000027531946 520649307 /nfs/dbraw/zinc/64/93/07/520649307.db2.gz TXSFAPHKQWPAFN-IUXPMGMMSA-N -1 0 475.320 3.082 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012311277 520796052 /nfs/dbraw/zinc/79/60/52/520796052.db2.gz WDQORJWTZRYPKB-UHFFFAOYSA-N -1 0 459.977 3.189 50 0 JGAARM CCOC(=O)N1CCN([C@H](c2sc3nc(C)nn3c2[O-])c2ccc(OCC)c(OC)c2)CC1 ZINC000022627017 520960198 /nfs/dbraw/zinc/96/01/98/520960198.db2.gz PRVDOOAYNWOXHW-SFHVURJKSA-N -1 0 475.571 3.076 50 0 JGAARM CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000033253878 521120811 /nfs/dbraw/zinc/12/08/11/521120811.db2.gz IJSZQXOANQRMFQ-CQSZACIVSA-N -1 0 468.478 3.243 50 0 JGAARM CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])C1 ZINC000033253410 521121314 /nfs/dbraw/zinc/12/13/14/521121314.db2.gz CBQJBZILFKYQIU-MRXNPFEDSA-N -1 0 476.551 3.364 50 0 JGAARM CCOC(=O)c1c([N-]S(=O)(=O)c2cc3c(cc2C)n(C)c(=O)n3C)sc2c1CCCC2 ZINC000012413899 521413045 /nfs/dbraw/zinc/41/30/45/521413045.db2.gz UXURPKPEIGDOBL-UHFFFAOYSA-N -1 0 463.581 3.103 50 0 JGAARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3cccc(OC)c3)c1)NC(=O)CCC2=O ZINC000033276707 522706647 /nfs/dbraw/zinc/70/66/47/522706647.db2.gz IJBUDHXFAOSTPB-UHFFFAOYSA-N -1 0 484.534 3.303 50 0 JGAARM COc1cc([C@H](c2sc3ncnn3c2[O-])N2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000022609986 522952599 /nfs/dbraw/zinc/95/25/99/522952599.db2.gz REVCFCPATDGFSH-HXUWFJFHSA-N -1 0 481.578 3.434 50 0 JGAARM CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2ccc3nc([N-]S(C)(=O)=O)sc3c2)C1=O ZINC000021883082 523604500 /nfs/dbraw/zinc/60/45/00/523604500.db2.gz BUFVNUXFXQECFU-HNNXBMFYSA-N -1 0 494.982 3.464 50 0 JGAARM CN(c1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O ZINC000016426525 523646568 /nfs/dbraw/zinc/64/65/68/523646568.db2.gz UDGNHBROPBDRBF-UHFFFAOYSA-N -1 0 459.549 3.136 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](CC(=O)N1CCCC1)CS2 ZINC000033290396 523843303 /nfs/dbraw/zinc/84/33/03/523843303.db2.gz CHGHFQIYZJMPFS-INIZCTEOSA-N -1 0 489.619 3.477 50 0 JGAARM CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC[C@@H](C[NH+]3CCCC3)C2)cc1 ZINC000021883452 524016319 /nfs/dbraw/zinc/01/63/19/524016319.db2.gz BUJMMYJWBZZGIB-IBGZPJMESA-N -1 0 472.611 3.455 50 0 JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CC2)n1 ZINC000064946929 524245912 /nfs/dbraw/zinc/24/59/12/524245912.db2.gz LHCFNUHRMPINLU-UHFFFAOYSA-N -1 0 476.898 3.366 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000014932660 524644827 /nfs/dbraw/zinc/64/48/27/524644827.db2.gz CKNBUAYICPMYNV-UHFFFAOYSA-N -1 0 478.530 3.005 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000008720273 524648185 /nfs/dbraw/zinc/64/81/85/524648185.db2.gz WPMPXBZQAMMAFI-OAHLLOKOSA-N -1 0 498.513 3.409 50 0 JGAARM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1cccc(-c2nnc3n2CCCCC3)c1 ZINC000012781267 524675833 /nfs/dbraw/zinc/67/58/33/524675833.db2.gz SYYUNXXFFUWZBW-UHFFFAOYSA-N -1 0 455.540 3.439 50 0 JGAARM Cc1cc(I)ccc1N1C(=O)C[C@H](Sc2ncccc2C(=O)[O-])C1=O ZINC000019792093 525010650 /nfs/dbraw/zinc/01/06/50/525010650.db2.gz GGOVAEHKPDHPJL-ZDUSSCGKSA-N -1 0 468.272 3.117 50 0 JGAARM C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccc(OCC(=O)[O-])c(Cl)c1Cl ZINC000006013486 525210318 /nfs/dbraw/zinc/21/03/18/525210318.db2.gz PVHQAAKMWHUWRE-QMMMGPOBSA-N -1 0 481.741 3.249 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2cccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)c2)no1 ZINC000029870186 525290664 /nfs/dbraw/zinc/29/06/64/525290664.db2.gz HORVYZLTJSMBEZ-UHFFFAOYSA-N -1 0 451.508 3.242 50 0 JGAARM Cc1c(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002159411 525880403 /nfs/dbraw/zinc/88/04/03/525880403.db2.gz RRJVISVLULBUJE-FQEVSTJZSA-N -1 0 467.543 3.472 50 0 biogenic JGAARM Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2C)cc1 ZINC000002837948 526197782 /nfs/dbraw/zinc/19/77/82/526197782.db2.gz WNYIXTDTSOWYME-AWEZNQCLSA-N -1 0 453.524 3.044 50 0 JGAARM COc1cccc([N-]S(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2OC)c1 ZINC000033123160 526210462 /nfs/dbraw/zinc/21/04/62/526210462.db2.gz ZPAXOQVFSYIZDW-UHFFFAOYSA-N -1 0 470.507 3.049 50 0 JGAARM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cc(F)ccc3C)cn2CC(=O)N2CCOCC2)n1 ZINC000033307934 526300864 /nfs/dbraw/zinc/30/08/64/526300864.db2.gz UYLOPEWRIHGQKP-UHFFFAOYSA-N -1 0 478.571 3.027 50 0 JGAARM O=C([O-])c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCN(c2ccccn2)CC1 ZINC000033253018 526352426 /nfs/dbraw/zinc/35/24/26/526352426.db2.gz HWZGCEJDEBIESU-UHFFFAOYSA-N -1 0 456.499 3.046 50 0 JGAARM O=C([O-])c1cnc(N2CCC[C@@H](C[NH+]3CCCC3)C2)c([N-]S(=O)(=O)c2cc(F)ccc2F)c1 ZINC000035479732 526403553 /nfs/dbraw/zinc/40/35/53/526403553.db2.gz CWVWYXKWSVHXRO-HNNXBMFYSA-N -1 0 480.537 3.171 50 0 JGAARM O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000006142835 527145571 /nfs/dbraw/zinc/14/55/71/527145571.db2.gz PEZOUPIZCDTQTC-SFHVURJKSA-N -1 0 454.533 3.324 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1OC[C@H]1CCCO1 ZINC000021843393 527257756 /nfs/dbraw/zinc/25/77/56/527257756.db2.gz RKCUGEIGCLDPKM-QGZVFWFLSA-N -1 0 454.508 3.088 50 0 JGAARM Cn1cnc(S(=O)(=O)[N-]c2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000008622561 527488230 /nfs/dbraw/zinc/48/82/30/527488230.db2.gz SMRBHKBLTVJVQT-UHFFFAOYSA-N -1 0 472.013 3.440 50 0 JGAARM O=C([O-])C=CC(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000022711233 527544217 /nfs/dbraw/zinc/54/42/17/527544217.db2.gz ACZBQSINCNYLMH-SCOAYWHSSA-N -1 0 475.320 3.453 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)n1 ZINC000000670861 553745101 /nfs/dbraw/zinc/74/51/01/553745101.db2.gz AGWRFZVKTYCMDR-UHFFFAOYSA-N -1 0 452.945 3.348 50 0 JGAARM CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C(=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000000849901 553798041 /nfs/dbraw/zinc/79/80/41/553798041.db2.gz QHGPNFAAHQSQPI-XDJZYPBNSA-N -1 0 453.450 3.247 50 0 JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)n1 ZINC000000898268 553833123 /nfs/dbraw/zinc/83/31/23/553833123.db2.gz MKGOJCMUMRYEMI-UHFFFAOYSA-N -1 0 494.314 3.443 50 0 JGAARM O=C([O-])c1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000000990735 553895165 /nfs/dbraw/zinc/89/51/65/553895165.db2.gz ASRCTCMQXOEYGG-ULBZPVTCSA-N -1 0 452.466 3.216 50 0 JGAARM COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)[O-])c2ccccc2)cc(OC)c1OC ZINC000002109321 554049027 /nfs/dbraw/zinc/04/90/27/554049027.db2.gz ZXZPFGGUUZDXND-CBIIRDDDSA-N -1 0 490.512 3.425 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)[O-] ZINC000002120011 554055086 /nfs/dbraw/zinc/05/50/86/554055086.db2.gz INACHMLUBCPPPR-GTJPDFRWSA-N -1 0 470.522 3.129 50 0 biogenic JGAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)[O-])c(=O)oc2c1 ZINC000002122054 554056342 /nfs/dbraw/zinc/05/63/42/554056342.db2.gz CRKWSFPJWAMIHR-KRWDZBQOSA-N -1 0 459.882 3.127 50 0 biogenic JGAARM Cc1cc(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)c(C)c(=O)oc2c1 ZINC000002126941 554058590 /nfs/dbraw/zinc/05/85/90/554058590.db2.gz UKCPAGVGBCCKEI-LJQANCHMSA-N -1 0 464.474 3.096 50 0 biogenic JGAARM CCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002130351 554059907 /nfs/dbraw/zinc/05/99/07/554059907.db2.gz OTNUSLLCPRSWQE-LRTDBIEQSA-N -1 0 464.474 3.122 50 0 biogenic JGAARM O=C([O-])[C@@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3 ZINC000002138704 554063228 /nfs/dbraw/zinc/06/32/28/554063228.db2.gz JVOGWCJAKHSWQI-HXUWFJFHSA-N -1 0 496.903 3.313 50 0 biogenic JGAARM COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000002186799 554083489 /nfs/dbraw/zinc/08/34/89/554083489.db2.gz INRYBFWJIZNVMJ-NYYWCZLTSA-N -1 0 474.589 3.479 50 0 JGAARM COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1OC ZINC000002316549 554146140 /nfs/dbraw/zinc/14/61/40/554146140.db2.gz SDXKZVFXDUBORU-UHFFFAOYSA-N -1 0 478.577 3.088 50 0 JGAARM O=C([O-])CC12C[C@H]3C[C@@H](C1)CC(n1ncc(N4CCC5(CC4)OCCO5)c(Cl)c1=O)(C3)C2 ZINC000002330645 554151116 /nfs/dbraw/zinc/15/11/16/554151116.db2.gz MYDQNQVGQTWGNX-MBWAJUJLSA-N -1 0 463.962 3.010 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)n1 ZINC000002342344 554156613 /nfs/dbraw/zinc/15/66/13/554156613.db2.gz FDAZXXNCXCVFSO-UHFFFAOYSA-N -1 0 459.528 3.160 50 0 JGAARM COc1cc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc(OC)c1OC ZINC000002621359 554246134 /nfs/dbraw/zinc/24/61/34/554246134.db2.gz NIMDPWPHIORPPF-UHFFFAOYSA-N -1 0 463.537 3.151 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)cc2)n1 ZINC000002621811 554246338 /nfs/dbraw/zinc/24/63/38/554246338.db2.gz JYGCUUJZLVGQET-UHFFFAOYSA-N -1 0 494.529 3.327 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2)nn1 ZINC000002685646 554282695 /nfs/dbraw/zinc/28/26/95/554282695.db2.gz RKCZJUPBZFCCID-UHFFFAOYSA-N -1 0 450.476 3.397 50 0 JGAARM Cc1cccc(CC(=O)[N-]S(=O)(=O)c2ccc(CNC(=O)Cc3cccc(C)c3)cc2)c1 ZINC000002729376 554314069 /nfs/dbraw/zinc/31/40/69/554314069.db2.gz LIVXERFRYSQPJR-UHFFFAOYSA-N -1 0 450.560 3.210 50 0 JGAARM Cc1nn(C(F)F)c(C)c1S(=O)(=O)[N-]c1cnn(Cc2c(F)cc(F)c(F)c2F)c1 ZINC000002803930 554354889 /nfs/dbraw/zinc/35/48/89/554354889.db2.gz XNGKBRJXVUWMDO-UHFFFAOYSA-N -1 0 453.368 3.497 50 0 JGAARM CC(C)OCCCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000002973593 554414447 /nfs/dbraw/zinc/41/44/47/554414447.db2.gz ZVUUDGOUIQJCGY-UHFFFAOYSA-N -1 0 455.536 3.007 50 0 JGAARM CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccc(Cl)cc2)c3=O)CC1 ZINC000004003712 554472208 /nfs/dbraw/zinc/47/22/08/554472208.db2.gz OSEVWEQSLUJARQ-UHFFFAOYSA-N -1 0 486.981 3.301 50 0 JGAARM CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000005706787 554492838 /nfs/dbraw/zinc/49/28/38/554492838.db2.gz BCOUNJSTYHPOIM-LEWJYISDSA-N -1 0 469.563 3.328 50 0 JGAARM O=C([O-])CN1C(=O)/C(=C\c2ccc(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)SC1=S ZINC000008434827 554586918 /nfs/dbraw/zinc/58/69/18/554586918.db2.gz GNSSDMCLJRVSCI-PJQLUOCWSA-N -1 0 473.444 3.020 50 0 JGAARM COCc1cc(C)nc(N=NCc2cc(OC)c(OCC(=O)[O-])cc2Br)c1C#N ZINC000008451331 554597448 /nfs/dbraw/zinc/59/74/48/554597448.db2.gz USMLEDHVLSVXQX-UHFFFAOYSA-N -1 0 463.288 3.089 50 0 JGAARM COc1ccc2[nH]c(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)nc2c1 ZINC000008759300 554661136 /nfs/dbraw/zinc/66/11/36/554661136.db2.gz XZBHDQDPPUYLNX-ZDUSSCGKSA-N -1 0 484.563 3.282 50 0 JGAARM O=C([O-])CCN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1 ZINC000008760507 554661461 /nfs/dbraw/zinc/66/14/61/554661461.db2.gz HDCAUNNRGSACOI-SFHVURJKSA-N -1 0 452.532 3.321 50 0 JGAARM Cc1coc2cc3oc(=O)c(CCC(=O)N4CCC[C@@H](C(=O)NCCCC(=O)[O-])C4)c(C)c3cc12 ZINC000008765444 554666080 /nfs/dbraw/zinc/66/60/80/554666080.db2.gz RYUTYCMQUHUTCU-QGZVFWFLSA-N -1 0 482.533 3.308 50 0 biogenic JGAARM COc1cc([C@H](CC(=O)c2cccs2)SC[C@@H](NC(C)=O)C(=O)[O-])cc(OC)c1OC ZINC000008815584 554697019 /nfs/dbraw/zinc/69/70/19/554697019.db2.gz RYISNKIURXQYKX-KUHUBIRLSA-N -1 0 467.565 3.411 50 0 JGAARM COc1ccc([C@@H](CC(=O)[O-])NC(=O)CCc2c(C)c3ccc(O)cc3oc2=O)cc1OC ZINC000008878121 554773836 /nfs/dbraw/zinc/77/38/36/554773836.db2.gz LPYYAQGNKZMYPI-GOSISDBHSA-N -1 0 455.463 3.089 50 0 biogenic JGAARM CC1(C)Cc2cccc(OCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c2O1 ZINC000008899885 554791101 /nfs/dbraw/zinc/79/11/01/554791101.db2.gz DRHKNVAANIIBFE-UHFFFAOYSA-N -1 0 454.508 3.008 50 0 JGAARM NC(=O)C1CCN(C(=O)c2ccc3nc([N-]S(=O)(=O)c4ccc(Cl)cc4)sc3c2)CC1 ZINC000008992975 554853545 /nfs/dbraw/zinc/85/35/45/554853545.db2.gz RJYUHYLGWGUMKQ-UHFFFAOYSA-N -1 0 478.983 3.088 50 0 JGAARM Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)n2)cc1 ZINC000008995367 554856033 /nfs/dbraw/zinc/85/60/33/554856033.db2.gz QGQKOLRAOMBTIJ-UHFFFAOYSA-N -1 0 467.532 3.051 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C(C)C)cc2)nc(C)n1 ZINC000009125159 554917137 /nfs/dbraw/zinc/91/71/37/554917137.db2.gz QREHACWYTSOFIT-DEOSSOPVSA-N -1 0 495.605 3.216 50 0 JGAARM CN(C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 ZINC000009128033 554924033 /nfs/dbraw/zinc/92/40/33/554924033.db2.gz GSSVCSRUQNMOHJ-UHFFFAOYSA-N -1 0 482.514 3.078 50 0 JGAARM CCOc1ccc([C@@H]2C/C(=C3\C(=O)[N-]C(=O)N(CCC4=CCCCC4)C3=O)NN2C(C)=O)cc1 ZINC000009129428 554927544 /nfs/dbraw/zinc/92/75/44/554927544.db2.gz RKEVMSMBJNDLQD-AGGMBTAESA-N -1 0 466.538 3.106 50 0 JGAARM Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c(C)c1 ZINC000009130222 554929297 /nfs/dbraw/zinc/92/92/97/554929297.db2.gz JXYBLNJSHSHFCI-UHFFFAOYSA-N -1 0 495.557 3.307 50 0 JGAARM CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000009170178 554953412 /nfs/dbraw/zinc/95/34/12/554953412.db2.gz AKNIFCHLBIULSW-CVAIRZPRSA-N -1 0 452.511 3.029 50 0 JGAARM NC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)sc3Cl)cc2)C1 ZINC000009203565 554974068 /nfs/dbraw/zinc/97/40/68/554974068.db2.gz KRTNQPIDLNUQLU-NSHDSACASA-N -1 0 462.380 3.193 50 0 JGAARM NC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)sc3Cl)cc2)C1 ZINC000009203571 554974119 /nfs/dbraw/zinc/97/41/19/554974119.db2.gz KRTNQPIDLNUQLU-LLVKDONJSA-N -1 0 462.380 3.193 50 0 JGAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1ccc(F)cc1 ZINC000009218395 554987397 /nfs/dbraw/zinc/98/73/97/554987397.db2.gz FIOZADJISBMHCX-UHFFFAOYSA-N -1 0 492.550 3.440 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1ccc(C)cc1C ZINC000009226217 554998793 /nfs/dbraw/zinc/99/87/93/554998793.db2.gz QJIWWKTWLRWIFQ-UHFFFAOYSA-N -1 0 451.504 3.304 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC ZINC000009228195 555001863 /nfs/dbraw/zinc/00/18/63/555001863.db2.gz MGSMWIULEVDRQK-UHFFFAOYSA-N -1 0 467.503 3.004 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2nn(C)c(=O)c3ccccc32)ccc1C ZINC000009245270 555021159 /nfs/dbraw/zinc/02/11/59/555021159.db2.gz FGVZALGSSCXMAV-UHFFFAOYSA-N -1 0 478.530 3.304 50 0 JGAARM O=C(Cn1[n-]c(=O)ccc1=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000009253502 555028917 /nfs/dbraw/zinc/02/89/17/555028917.db2.gz SCDMXLIJBCPEJY-CYBMUJFWSA-N -1 0 481.361 3.179 50 0 JGAARM O=C(CNC(=O)c1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009367435 555129434 /nfs/dbraw/zinc/12/94/34/555129434.db2.gz LYDJMAMHBPLWLG-UHFFFAOYSA-N -1 0 466.544 3.466 50 0 JGAARM Cc1nn(C)c(C)c1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 ZINC000009367487 555129720 /nfs/dbraw/zinc/12/97/20/555129720.db2.gz VXJMTEKCIGZDIP-UHFFFAOYSA-N -1 0 456.524 3.251 50 0 JGAARM Cc1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000009440795 555211453 /nfs/dbraw/zinc/21/14/53/555211453.db2.gz VEXSDOYGXIELKM-UHFFFAOYSA-N -1 0 469.548 3.130 50 0 JGAARM O=C(NCc1ccncc1)c1c(=O)[nH]c2c(Br)cc(Br)cc2c1[O-] ZINC000009446633 555219929 /nfs/dbraw/zinc/21/99/29/555219929.db2.gz DTWUFCRNLPHEDC-UHFFFAOYSA-N -1 0 453.090 3.496 50 0 JGAARM O=C(NCc1ccccn1)c1c(=O)[nH]c2c(Br)cc(Br)cc2c1[O-] ZINC000009450880 555223457 /nfs/dbraw/zinc/22/34/57/555223457.db2.gz XINBQHORMZOVPQ-UHFFFAOYSA-N -1 0 453.090 3.496 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1 ZINC000009493921 555277125 /nfs/dbraw/zinc/27/71/25/555277125.db2.gz NCGWWCRWSAGNAU-IBGZPJMESA-N -1 0 479.558 3.483 50 0 JGAARM O=C([O-])c1cc2ccccc2cc1OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009634859 555340698 /nfs/dbraw/zinc/34/06/98/555340698.db2.gz SNYMLHROZGBQBU-HXUWFJFHSA-N -1 0 453.516 3.133 50 0 JGAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1Cl ZINC000009674766 555399811 /nfs/dbraw/zinc/39/98/11/555399811.db2.gz MXDNMLYEINSIHV-IRXDYDNUSA-N -1 0 492.717 3.043 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccccc1Cl ZINC000009674659 555399816 /nfs/dbraw/zinc/39/98/16/555399816.db2.gz ANASJFSJIITXGT-CVEARBPZSA-N -1 0 462.691 3.034 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc(OC)c1OC ZINC000009684467 555413265 /nfs/dbraw/zinc/41/32/65/555413265.db2.gz MJHKFOLPVSCBDP-UHFFFAOYSA-N -1 0 451.545 3.084 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4F)c=3c2=O)cc1Cl ZINC000009748633 555480297 /nfs/dbraw/zinc/48/02/97/555480297.db2.gz WEKSTXHKDAKTAB-IAGOWNOFSA-N -1 0 494.708 3.482 50 0 JGAARM C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000009751390 555482998 /nfs/dbraw/zinc/48/29/98/555482998.db2.gz YIHGNEDPPYXPIP-HNNXBMFYSA-N -1 0 497.498 3.429 50 0 JGAARM C[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000013512169 555483782 /nfs/dbraw/zinc/48/37/82/555483782.db2.gz LMCQTXGETVCEFF-KWINOFQJSA-N -1 0 486.116 3.165 50 0 JGAARM CCCCOc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])CCCC1 ZINC000013548045 555490289 /nfs/dbraw/zinc/49/02/89/555490289.db2.gz CFWDJJGYLRUXCE-GGPKGHCWSA-N -1 0 460.596 3.309 50 0 JGAARM COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000013579042 555517677 /nfs/dbraw/zinc/51/76/77/555517677.db2.gz YGMZQVQXOPCHTC-UXHICEINSA-N -1 0 452.463 3.096 50 0 JGAARM CCCC[C@@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)NCC(=O)[O-] ZINC000013591504 555525783 /nfs/dbraw/zinc/52/57/83/555525783.db2.gz QJYDZNJWTSKDRL-HXUWFJFHSA-N -1 0 496.560 3.453 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Cl)c3)c(=O)c1=2)Nc1ccc(Br)cc1 ZINC000009835795 555541091 /nfs/dbraw/zinc/54/10/91/555541091.db2.gz BANGOKDXARERGX-JKSUJKDBSA-N -1 0 462.691 3.034 50 0 JGAARM COc1ccc(-n2c(=O)cc([O-])nc2SCC(=O)Nc2ccc(Br)cc2)cc1 ZINC000013635532 555544956 /nfs/dbraw/zinc/54/49/56/555544956.db2.gz FZHLDFJQEGQLIM-UHFFFAOYSA-N -1 0 462.325 3.440 50 0 JGAARM O=C(c1ccc2nc([N-]S(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCC2(CC1)OCCO2 ZINC000013689698 555583207 /nfs/dbraw/zinc/58/32/07/555583207.db2.gz GZHWQFMIWZEDMO-UHFFFAOYSA-N -1 0 477.539 3.215 50 0 JGAARM O=C(Cc1csc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc(CCO)cc1 ZINC000013718421 555594819 /nfs/dbraw/zinc/59/48/19/555594819.db2.gz LUMYUEYRKGTEMX-UHFFFAOYSA-N -1 0 451.957 3.313 50 0 JGAARM COc1ccccc1-n1c(=O)cc([O-])nc1SCC(=O)Nc1ccc(Br)cc1 ZINC000013774318 555615488 /nfs/dbraw/zinc/61/54/88/555615488.db2.gz FWMIKYQWMQVILH-UHFFFAOYSA-N -1 0 462.325 3.440 50 0 JGAARM COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=S)n2-c1cccc(C)c1 ZINC000020070491 555627240 /nfs/dbraw/zinc/62/72/40/555627240.db2.gz VNMVWIQJLSNVQK-OAQYLSRUSA-N -1 0 490.463 3.352 50 0 JGAARM O=C(CCCCCn1c(=O)c2cc(Br)ccc2[n-]c1=S)NCCCN1CCOCC1 ZINC000010274472 555670109 /nfs/dbraw/zinc/67/01/09/555670109.db2.gz WZLWEYOVUZVDGD-UHFFFAOYSA-N -1 0 497.459 3.220 50 0 JGAARM CCC(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020323944 555772069 /nfs/dbraw/zinc/77/20/69/555772069.db2.gz QZMHMSKPIPSFSY-ASBZNUFUSA-N -1 0 494.935 3.442 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1ccc(F)c(Cl)c1 ZINC000020574792 555829466 /nfs/dbraw/zinc/82/94/66/555829466.db2.gz KYTHQVLEMHJNFH-UHFFFAOYSA-N -1 0 475.885 3.480 50 0 JGAARM CC[C@@H](NC(=O)CCCCCNC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)[O-] ZINC000011867278 555843950 /nfs/dbraw/zinc/84/39/50/555843950.db2.gz QWZQJSCUAJPMLL-HXUWFJFHSA-N -1 0 486.565 3.015 50 0 JGAARM O=C(NCCc1ccccc1)c1ccc2c(c1)[n-]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000020643631 555845684 /nfs/dbraw/zinc/84/56/84/555845684.db2.gz YTFOUUFJGYUIBX-UHFFFAOYSA-N -1 0 450.564 3.044 50 0 JGAARM Cc1cccc(N2CCN(C(=O)CC[C@@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)C[C@H]2C)c1 ZINC000020642627 555845742 /nfs/dbraw/zinc/84/57/42/555845742.db2.gz FTMPTGJZCNRJMY-UTKZUKDTSA-N -1 0 461.591 3.180 50 0 JGAARM C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(=O)NC(=O)Nc1ccccc1 ZINC000022195658 555883746 /nfs/dbraw/zinc/88/37/46/555883746.db2.gz XYQPRPGUKJTQKM-CQSZACIVSA-N -1 0 473.532 3.443 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)cc1Cl ZINC000012016160 555884625 /nfs/dbraw/zinc/88/46/25/555884625.db2.gz SCSIERNGVOLUJL-UHFFFAOYSA-N -1 0 460.961 3.088 50 0 JGAARM COC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)cc1 ZINC000015248601 555890660 /nfs/dbraw/zinc/89/06/60/555890660.db2.gz ZWBNQRPKHKATAK-UHFFFAOYSA-N -1 0 494.522 3.223 50 0 JGAARM CCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1 ZINC000012137666 555915309 /nfs/dbraw/zinc/91/53/09/555915309.db2.gz ROEQYENUMIWWDH-UHFFFAOYSA-N -1 0 462.578 3.469 50 0 JGAARM Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc([O-])c(Cl)cc34)CC2)cc1C ZINC000015624021 555920421 /nfs/dbraw/zinc/92/04/21/555920421.db2.gz OHRZLAKSNYIUJC-UHFFFAOYSA-N -1 0 462.955 3.275 50 0 JGAARM CC[C@@H](C)C(=O)C(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2C(=O)OC)C1 ZINC000012151602 555924519 /nfs/dbraw/zinc/92/45/19/555924519.db2.gz UWJBJOHGPSQSHI-OAHLLOKOSA-N -1 0 492.619 3.452 50 0 JGAARM CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCN(C(C)=O)CC3)c([O-])n2n1 ZINC000012341933 555954353 /nfs/dbraw/zinc/95/43/53/555954353.db2.gz TWNRAMALLYCRDD-INIZCTEOSA-N -1 0 464.389 3.075 50 0 JGAARM CCc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCN(CCO)CC3)c([O-])n2n1 ZINC000022854627 555961195 /nfs/dbraw/zinc/96/11/95/555961195.db2.gz BCSOBWIISRETOI-MRXNPFEDSA-N -1 0 456.399 3.065 50 0 JGAARM O=C([N-]C(=O)c1ccccc1)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012375902 555963063 /nfs/dbraw/zinc/96/30/63/555963063.db2.gz IKXSSVWVIAWART-UHFFFAOYSA-N -1 0 456.852 3.442 50 0 JGAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)N1CCN(c3cc(Cl)ccc3C)CC1)c2=O ZINC000012415798 555977154 /nfs/dbraw/zinc/97/71/54/555977154.db2.gz HTWXZLGOEPSIKP-UHFFFAOYSA-N -1 0 486.981 3.156 50 0 JGAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCC(=O)N1CCN(c3ccc(F)cc3)CC1)c2=O ZINC000012415901 555977459 /nfs/dbraw/zinc/97/74/59/555977459.db2.gz AGUVKPNYXYMNCR-UHFFFAOYSA-N -1 0 484.553 3.114 50 0 JGAARM CSCC[C@H](NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1)C(=O)[O-] ZINC000015746683 555984954 /nfs/dbraw/zinc/98/49/54/555984954.db2.gz JZODMCRADMBCOS-AYYGCFCKSA-N -1 0 467.341 3.136 50 0 JGAARM 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Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)CC(C)(C)C)cc1S(=O)(=O)NC(C)C ZINC000095841249 569728903 /nfs/dbraw/zinc/72/89/03/569728903.db2.gz CKOYAMRJSMFNKO-UHFFFAOYSA-N -1 0 466.560 3.280 50 0 JGAARM CC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-] ZINC000096113672 569732879 /nfs/dbraw/zinc/73/28/79/569732879.db2.gz ITCQHRIEONFPRW-ROUUACIJSA-N -1 0 470.522 3.138 50 0 biogenic JGAARM CCCc1[n-]n(-c2ccccc2)c(=O)c1C1=C(N2CCOCC2)C(=O)N(Cc2ccccc2)C1=O ZINC000035960767 569736642 /nfs/dbraw/zinc/73/66/42/569736642.db2.gz BQNFWXVUNJDDFY-UHFFFAOYSA-N -1 0 472.545 3.143 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)cc1 ZINC000097931221 569745953 /nfs/dbraw/zinc/74/59/53/569745953.db2.gz WPFIVLIHBDMGGO-MSOLQXFVSA-N -1 0 452.858 3.282 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Br)no4)c=3c2=O)cc1 ZINC000097931225 569745971 /nfs/dbraw/zinc/74/59/71/569745971.db2.gz SAQQJLWZBXWJDV-ZWKOTPCHSA-N -1 0 497.309 3.391 50 0 JGAARM 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COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1Cl ZINC000101169233 569785782 /nfs/dbraw/zinc/78/57/82/569785782.db2.gz XDYAUXLPUVBBPG-IRXDYDNUSA-N -1 0 481.818 3.299 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(CC)cc5)c(=O)c3=4)n2)cc1OC ZINC000101261173 569788246 /nfs/dbraw/zinc/78/82/46/569788246.db2.gz UYFGJGYCRJJIFQ-NHCUHLMSSA-N -1 0 476.493 3.200 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(CC)cc5)c(=O)c3=4)n2)cc1OC ZINC000101261167 569788259 /nfs/dbraw/zinc/78/82/59/569788259.db2.gz UYFGJGYCRJJIFQ-SFTDATJTSA-N -1 0 476.493 3.200 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(Cl)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262504 569788277 /nfs/dbraw/zinc/78/82/77/569788277.db2.gz DYXNZCPLRKOEIZ-QZTJIDSGSA-N -1 0 486.847 3.040 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(Cl)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262497 569788312 /nfs/dbraw/zinc/78/83/12/569788312.db2.gz DYXNZCPLRKOEIZ-ZWKOTPCHSA-N -1 0 486.847 3.040 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Br)cc5)no4)c=3c2=O)cc1 ZINC000101272259 569788771 /nfs/dbraw/zinc/78/87/71/569788771.db2.gz NXFMECPYELSGKT-IRXDYDNUSA-N -1 0 467.283 3.301 50 0 JGAARM CC(=O)OCCc1c(C)nc2c(S(=O)(=O)c3ccc(C)cc3)c(Nc3ccccc3)[n-]n2c1=O ZINC000101280043 569788928 /nfs/dbraw/zinc/78/89/28/569788928.db2.gz INHGBSLZDMMJEP-UHFFFAOYSA-N -1 0 480.546 3.321 50 0 JGAARM Cc1ccc(NC(NCCc2c[nH]cn2)=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101378220 569795195 /nfs/dbraw/zinc/79/51/95/569795195.db2.gz CUSRDSMBIQPYRK-VXPUYCOJSA-N -1 0 464.913 3.110 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4c(C)cc(C)cc4C)c=3c2=O)cc1Cl ZINC000101388724 569795704 /nfs/dbraw/zinc/79/57/04/569795704.db2.gz AHAJEFFIYAKPCJ-VQTJNVASSA-N -1 0 455.902 3.206 50 0 JGAARM CSc1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c1 ZINC000101387871 569795769 /nfs/dbraw/zinc/79/57/69/569795769.db2.gz OZMICUXHWQEQNY-SJORKVTESA-N -1 0 474.340 3.103 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Cl)c3)c(=O)c1=2)Nc1ccc(Br)cc1 ZINC000101416140 569797393 /nfs/dbraw/zinc/79/73/93/569797393.db2.gz BANGOKDXARERGX-HOTGVXAUSA-N -1 0 462.691 3.034 50 0 JGAARM CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])=NN1C(=O)CC ZINC000101765036 569803833 /nfs/dbraw/zinc/80/38/33/569803833.db2.gz FINTVMBWTKFVGN-SFHVURJKSA-N -1 0 454.527 3.234 50 0 JGAARM CCOc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3[O-])=NN2C(=O)CC)cc1 ZINC000101764950 569803954 /nfs/dbraw/zinc/80/39/54/569803954.db2.gz SNDFYYQZHAUUHH-IBGZPJMESA-N -1 0 454.527 3.234 50 0 JGAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@@H]1c1ccc(C)s1 ZINC000101765516 569804534 /nfs/dbraw/zinc/80/45/34/569804534.db2.gz OYBGPBRPHFMIFZ-QGZVFWFLSA-N -1 0 452.536 3.306 50 0 JGAARM COc1cc([C@@H]2CC(c3c([O-])n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000101766315 569804694 /nfs/dbraw/zinc/80/46/94/569804694.db2.gz WNDJFARCDJGTAK-IBGZPJMESA-N -1 0 483.546 3.173 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)c1 ZINC000102290009 569812000 /nfs/dbraw/zinc/81/20/00/569812000.db2.gz MDVHPIPTHAGUNR-QZTJIDSGSA-N -1 0 488.562 3.188 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1 ZINC000102289658 569812080 /nfs/dbraw/zinc/81/20/80/569812080.db2.gz LRDMAPLTMKJPCC-KDURUIRLSA-N -1 0 458.536 3.180 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OC ZINC000102290448 569812214 /nfs/dbraw/zinc/81/22/14/569812214.db2.gz IZYQUSSQEQCYDL-IRXDYDNUSA-N -1 0 458.536 3.180 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(C)cc5)oc4C)c=3c2=O)cc1OC ZINC000102479001 569813478 /nfs/dbraw/zinc/81/34/78/569813478.db2.gz XGMSSLQRXCXFBZ-RTWAWAEBSA-N -1 0 461.478 3.469 50 0 JGAARM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102733834 569818499 /nfs/dbraw/zinc/81/84/99/569818499.db2.gz JUMCWXATNOIGLB-MQSCRBSSSA-N -1 0 474.469 3.453 50 0 JGAARM COc1cccc(NC(=O)c2cnn3c2N=C(C(=O)[O-])C[C@H]3c2cc(OC)ccc2OC)c1 ZINC000102820735 569824164 /nfs/dbraw/zinc/82/41/64/569824164.db2.gz DOCOILQAHQITAB-IBGZPJMESA-N -1 0 450.451 3.145 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)cc1OC ZINC000040454600 569829398 /nfs/dbraw/zinc/82/93/98/569829398.db2.gz DZEBQNGGXZUDSX-UHFFFAOYSA-N -1 0 455.330 3.176 50 0 JGAARM C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)[O-] ZINC000044127104 569838664 /nfs/dbraw/zinc/83/86/64/569838664.db2.gz ZYUINWWRQPITJF-AZUAARDMSA-N -1 0 457.907 3.047 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@@H]1CCCN(c2cc(C3CC3)ncn2)C1 ZINC000206655431 569874717 /nfs/dbraw/zinc/87/47/17/569874717.db2.gz NKEGOFHZXQUUSP-MRXNPFEDSA-N -1 0 484.607 3.466 50 0 JGAARM CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccccc3)[C@@H]2C1=O ZINC000238900489 570047388 /nfs/dbraw/zinc/04/73/88/570047388.db2.gz IVPGAULDPUIBKM-CJYUMRHGSA-N -1 0 498.626 3.409 50 0 JGAARM O=C([O-])COc1ccccc1[C@@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1ccccc1 ZINC000245240100 570058017 /nfs/dbraw/zinc/05/80/17/570058017.db2.gz LJPHILJUFXPTNI-ZLNRFVROSA-N -1 0 462.433 3.340 50 0 JGAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000247394467 570067954 /nfs/dbraw/zinc/06/79/54/570067954.db2.gz MATJXMNZTLPUPO-KIZYKOKZSA-N -1 0 490.990 3.038 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccccc3)[C@@H]2C1=O ZINC000248242080 570076579 /nfs/dbraw/zinc/07/65/79/570076579.db2.gz OVPDZABTUZMGJQ-HWWNOSSNSA-N -1 0 484.599 3.019 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000252441017 570080494 /nfs/dbraw/zinc/08/04/94/570080494.db2.gz AWDRATDZQPNJFN-JQHMKMOCSA-N -1 0 499.714 3.397 50 0 JGAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)CC1 ZINC000252694374 570094718 /nfs/dbraw/zinc/09/47/18/570094718.db2.gz JVIPHQOMYSTEIN-IHPCNDPISA-N -1 0 481.634 3.172 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252695062 570095059 /nfs/dbraw/zinc/09/50/59/570095059.db2.gz UJDWMJUPHRWHSD-NNIGNNQHSA-N -1 0 469.623 3.074 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)CC1 ZINC000252695133 570095068 /nfs/dbraw/zinc/09/50/68/570095068.db2.gz VMYAOGINVNZJQD-FZWBFHRNSA-N -1 0 483.650 3.464 50 0 JGAARM COc1cc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c([O-])cc(C)oc2=O)cc(OC)c1OC ZINC000253471328 570099257 /nfs/dbraw/zinc/09/92/57/570099257.db2.gz PPBXSJWXJKOPFL-IBGZPJMESA-N -1 0 483.517 3.266 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)nn1 ZINC000001111902 194028124 /nfs/dbraw/zinc/02/81/24/194028124.db2.gz XXNFLOQHOIORIO-UHFFFAOYSA-N -1 0 463.313 3.301 50 0 JGAARM CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)NCc4ccc(C(=O)[O-])cc4)cc3C2=O)c1 ZINC000001436943 194120220 /nfs/dbraw/zinc/12/02/20/194120220.db2.gz JVQSVFDGPJSDMU-UHFFFAOYSA-N -1 0 458.426 3.041 50 0 JGAARM O=C(CSC(=S)N1CCOCC1)c1cc(Br)cc(Br)c1[O-] ZINC000001445339 194122560 /nfs/dbraw/zinc/12/25/60/194122560.db2.gz JVFWXNWQJFZJRD-UHFFFAOYSA-N -1 0 455.193 3.450 50 0 JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)s1 ZINC000002332286 194159989 /nfs/dbraw/zinc/15/99/89/194159989.db2.gz UAGCIHQTIFQPPO-UHFFFAOYSA-N -1 0 465.557 3.167 50 0 JGAARM O=C(CC[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000002966805 194184481 /nfs/dbraw/zinc/18/44/81/194184481.db2.gz OIQUWYVOYCPIJQ-LJQANCHMSA-N -1 0 467.982 3.137 50 0 JGAARM CCOc1cc2[n-]c(=S)n(Cc3ccc(C(=O)NCCCOC)cc3)c(=O)c2cc1OCC ZINC000003010312 194203914 /nfs/dbraw/zinc/20/39/14/194203914.db2.gz AASNYBYSRBZNRF-UHFFFAOYSA-N -1 0 471.579 3.297 50 0 JGAARM COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1OC ZINC000003393253 194311634 /nfs/dbraw/zinc/31/16/34/194311634.db2.gz XYUMRTQEFMQVFD-UHFFFAOYSA-N -1 0 456.524 3.093 50 0 JGAARM Cc1cc(C(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1C ZINC000003408290 194314637 /nfs/dbraw/zinc/31/46/37/194314637.db2.gz ZIVLHFHFBXCZRZ-UHFFFAOYSA-N -1 0 484.530 3.254 50 0 JGAARM CCc1c(C)sc2nc3c(C(=O)N4CCOCC4)cc(C(=O)c4cc(F)ccc4[O-])cn3c(=O)c12 ZINC000003418880 194318040 /nfs/dbraw/zinc/31/80/40/194318040.db2.gz ALMPWUCGHISOOW-UHFFFAOYSA-N -1 0 495.532 3.328 50 0 JGAARM COc1ccc([C@H]2Nc3ccccc3C(=O)N2[N-]S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000003641473 194347272 /nfs/dbraw/zinc/34/72/72/194347272.db2.gz DANQDRYQMZONPJ-QFIPXVFZSA-N -1 0 453.520 3.472 50 0 JGAARM O=C([N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1 ZINC000003770992 194361259 /nfs/dbraw/zinc/36/12/59/194361259.db2.gz DEBOYRADBGSNRF-UHFFFAOYSA-N -1 0 487.262 3.165 50 0 JGAARM CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)nnc1-c1ccncc1 ZINC000004001811 194368722 /nfs/dbraw/zinc/36/87/22/194368722.db2.gz AMODJUWFRHCNKJ-UHFFFAOYSA-N -1 0 495.590 3.287 50 0 JGAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)c1C ZINC000009409545 194754153 /nfs/dbraw/zinc/75/41/53/194754153.db2.gz PKHCRWKJURZRQK-UHFFFAOYSA-N -1 0 483.481 3.030 50 0 JGAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000009439017 194784472 /nfs/dbraw/zinc/78/44/72/194784472.db2.gz CPYHXIQSCGDWLZ-UHFFFAOYSA-N -1 0 467.503 3.469 50 0 JGAARM Cn1nnnc1Sc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000009747568 194941056 /nfs/dbraw/zinc/94/10/56/194941056.db2.gz XPIFRDWITLGGAL-UHFFFAOYSA-N -1 0 467.458 3.124 50 0 JGAARM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]S(=O)(=O)c1ccc(F)c(F)c1F ZINC000012604597 195049497 /nfs/dbraw/zinc/04/94/97/195049497.db2.gz KNLMDDWTZDUJQP-UHFFFAOYSA-N -1 0 478.514 3.478 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(N[C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)ccc2OC)cc1 ZINC000012604736 195049738 /nfs/dbraw/zinc/04/97/38/195049738.db2.gz SZWDPIOPXPOEEK-HXUWFJFHSA-N -1 0 499.520 3.388 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1C ZINC000012649115 195075268 /nfs/dbraw/zinc/07/52/68/195075268.db2.gz XHVLNNJKPZNCMF-RTBURBONSA-N -1 0 497.573 3.084 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)[O-] ZINC000012890226 195172305 /nfs/dbraw/zinc/17/23/05/195172305.db2.gz KHJQVEMLSSPMAM-NWZJSZKRSA-N -1 0 494.592 3.406 50 0 biogenic JGAARM O=S(=O)([N-]c1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(Cl)sc1Cl ZINC000020627533 195191155 /nfs/dbraw/zinc/19/11/55/195191155.db2.gz WFJADOOAFNSCFT-UHFFFAOYSA-N -1 0 454.382 3.326 50 0 JGAARM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1 ZINC000021066296 195273415 /nfs/dbraw/zinc/27/34/15/195273415.db2.gz XPQOFNUBLISHSF-UHFFFAOYSA-N -1 0 470.526 3.419 50 0 JGAARM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC(=O)[O-] ZINC000021345378 195295797 /nfs/dbraw/zinc/29/57/97/195295797.db2.gz QTIFWXUSCQXUPZ-IDUWFGFVSA-N -1 0 478.429 3.112 50 0 JGAARM Cc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)NCc3cccs3)CC2)cc1C(=O)[O-] ZINC000021534943 195310875 /nfs/dbraw/zinc/31/08/75/195310875.db2.gz ONHVPMZEWJDVPO-UHFFFAOYSA-N -1 0 492.601 3.445 50 0 JGAARM COc1ccc(C)cc1NC(=O)c1cncc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000021931857 195335176 /nfs/dbraw/zinc/33/51/76/195335176.db2.gz ZZDWPMQCLYEFIA-UHFFFAOYSA-N -1 0 457.508 3.469 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000064565377 195440912 /nfs/dbraw/zinc/44/09/12/195440912.db2.gz QSIRPVNSISURIT-CVEARBPZSA-N -1 0 489.236 3.271 50 0 JGAARM CCn1nc(C(=O)[O-])c(C)c1Oc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)NC(C)(C)C ZINC000095841234 129923428 /nfs/dbraw/zinc/92/34/28/129923428.db2.gz HOFALCSEHVPURL-UHFFFAOYSA-N -1 0 464.544 3.127 50 0 JGAARM CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1Oc1cc(C(=O)[O-])nn1C ZINC000096317634 130061606 /nfs/dbraw/zinc/06/16/06/130061606.db2.gz XRAKUVUWADZTFX-LBPRGKRZSA-N -1 0 478.552 3.301 50 0 JGAARM CCC(CC)C(=O)Nc1ccc(Oc2cc(C(=O)[O-])nn2C)c(S(=O)(=O)NCC(C)C)c1 ZINC000096317734 130062018 /nfs/dbraw/zinc/06/20/18/130062018.db2.gz SAPJIZRCEOJNCM-UHFFFAOYSA-N -1 0 466.560 3.220 50 0 JGAARM CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)C(C)C)ccc1Oc1c(C)c(C(=O)[O-])nn1CC ZINC000096317799 130062377 /nfs/dbraw/zinc/06/23/77/130062377.db2.gz GIWNWZBYYAJPGR-ZDUSSCGKSA-N -1 0 466.560 3.373 50 0 JGAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000033078805 518729196 /nfs/dbraw/zinc/72/91/96/518729196.db2.gz FGBUQEWKTNJZQY-UHFFFAOYSA-N -1 0 472.973 3.327 50 0 JGAARM CC(C)(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCCC4)ccc3n2)CC1 ZINC000033260906 518730224 /nfs/dbraw/zinc/73/02/24/518730224.db2.gz XYHSMLPLRQJBSM-UHFFFAOYSA-N -1 0 481.597 3.098 50 0 JGAARM CC(C)[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1C(=O)c2ccccc2C1=O ZINC000006038850 519789728 /nfs/dbraw/zinc/78/97/28/519789728.db2.gz OIOQMXMACQCFLE-SFHVURJKSA-N -1 0 484.559 3.203 50 0 JGAARM CCOC(=O)N1CCN([C@@H](c2sc3nc(C)nn3c2[O-])c2ccc(OCC)c(OC)c2)CC1 ZINC000022627020 520958415 /nfs/dbraw/zinc/95/84/15/520958415.db2.gz PRVDOOAYNWOXHW-GOSISDBHSA-N -1 0 475.571 3.076 50 0 JGAARM CCOc1ccc(CNC(=O)Cn2c([O-])nc3c(-c4ccccc4)c[nH]c3c2=O)cc1OCC ZINC000033038018 520987211 /nfs/dbraw/zinc/98/72/11/520987211.db2.gz RYAUHKZRAXXKJF-UHFFFAOYSA-N -1 0 462.506 3.211 50 0 JGAARM CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])C1 ZINC000033253412 521120560 /nfs/dbraw/zinc/12/05/60/521120560.db2.gz ZTDKDUVIZOMQAY-OAHLLOKOSA-N -1 0 464.515 3.413 50 0 JGAARM CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)[n-]c1=O ZINC000045900360 521227952 /nfs/dbraw/zinc/22/79/52/521227952.db2.gz IOHQSZQVFKISLL-UHFFFAOYSA-N -1 0 451.508 3.114 50 0 JGAARM CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000033253879 521302616 /nfs/dbraw/zinc/30/26/16/521302616.db2.gz IJSZQXOANQRMFQ-AWEZNQCLSA-N -1 0 468.478 3.243 50 0 JGAARM CCN1C(=O)N/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000033334292 521526789 /nfs/dbraw/zinc/52/67/89/521526789.db2.gz KQGWVYRXAQEKEX-YBEGLDIGSA-N -1 0 492.269 3.481 50 0 JGAARM CCCc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1 ZINC000008613828 521566233 /nfs/dbraw/zinc/56/62/33/521566233.db2.gz GGNWMCKZFWBJHZ-UHFFFAOYSA-N -1 0 451.961 3.469 50 0 JGAARM COC(=O)c1cc(CNC(=O)Cn2nc(C)cc2C)cc([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000012246697 521848487 /nfs/dbraw/zinc/84/84/87/521848487.db2.gz CIGDDBNAYRSCMK-UHFFFAOYSA-N -1 0 490.969 3.057 50 0 JGAARM COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000006146366 521983009 /nfs/dbraw/zinc/98/30/09/521983009.db2.gz DSPPAPYJGWNUCL-UHFFFAOYSA-N -1 0 486.477 3.452 50 0 JGAARM COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2 ZINC000049030419 522451513 /nfs/dbraw/zinc/45/15/13/522451513.db2.gz GREFYTWTMWNEJX-CQSZACIVSA-N -1 0 450.538 3.113 50 0 JGAARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3ccccc3)c1)NC(=O)CCC2=O ZINC000033276768 522706585 /nfs/dbraw/zinc/70/65/85/522706585.db2.gz IURCTWXTXHWREW-UHFFFAOYSA-N -1 0 454.508 3.294 50 0 JGAARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1ccc(C)c(F)c1 ZINC000033123225 523075749 /nfs/dbraw/zinc/07/57/49/523075749.db2.gz SJIAJTWSZFGUNN-UHFFFAOYSA-N -1 0 472.498 3.488 50 0 JGAARM CC[C@@H](Sc1nc2ccccc2c(=O)n1[N-]C(=O)c1cccs1)C(=O)NCc1cccnc1 ZINC000008662232 523085326 /nfs/dbraw/zinc/08/53/26/523085326.db2.gz KAQYMOUPEKRUKE-GOSISDBHSA-N -1 0 479.587 3.424 50 0 JGAARM CCn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1-c1cccs1 ZINC000013254486 523223076 /nfs/dbraw/zinc/22/30/76/523223076.db2.gz KZCHZYXEDFOYIO-MRXNPFEDSA-N -1 0 455.565 3.412 50 0 JGAARM CCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(Cl)cc12 ZINC000002128678 523744930 /nfs/dbraw/zinc/74/49/30/523744930.db2.gz MDDVQSBMYABQHX-LJQANCHMSA-N -1 0 484.892 3.387 50 0 biogenic JGAARM CCc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3Cl)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000002266065 523962997 /nfs/dbraw/zinc/96/29/97/523962997.db2.gz OWROPXFIWOUTTL-SGWGQVFISA-N -1 0 454.910 3.246 50 0 JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 ZINC000016650575 524245233 /nfs/dbraw/zinc/24/52/33/524245233.db2.gz WZJNAJSXQPYNIS-UHFFFAOYSA-N -1 0 456.973 3.344 50 0 JGAARM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCCCN2CCOCC2)c1C ZINC000025330421 524253844 /nfs/dbraw/zinc/25/38/44/524253844.db2.gz IRIKGZKNZSOKDY-UHFFFAOYSA-N -1 0 459.612 3.173 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CCC2)n1 ZINC000064946975 524645856 /nfs/dbraw/zinc/64/58/56/524645856.db2.gz ZCBCWSZIZLUMRP-UHFFFAOYSA-N -1 0 456.480 3.103 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1F ZINC000023125902 524927135 /nfs/dbraw/zinc/92/71/35/524927135.db2.gz FEDABNVMZWDCIY-IAGOWNOFSA-N -1 0 485.273 3.440 50 0 JGAARM Cc1cc(I)ccc1N1C(=O)C[C@@H](Sc2ncccc2C(=O)[O-])C1=O ZINC000006162645 525011606 /nfs/dbraw/zinc/01/16/06/525011606.db2.gz GGOVAEHKPDHPJL-CYBMUJFWSA-N -1 0 468.272 3.117 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)C)cc1I ZINC000012382624 525090253 /nfs/dbraw/zinc/09/02/53/525090253.db2.gz MXUVIJSUUKWAKU-UHFFFAOYSA-N -1 0 474.320 3.239 50 0 JGAARM Cc1cc(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000002131177 525382639 /nfs/dbraw/zinc/38/26/39/525382639.db2.gz IFCUSJKPOJOJFZ-SZNDQCEHSA-N -1 0 490.512 3.356 50 0 biogenic JGAARM Cc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(Br)cc5)c(=O)c3=4)n2)cc1 ZINC000038652473 525880247 /nfs/dbraw/zinc/88/02/47/525880247.db2.gz XNNGHSYPGYGTBB-IAGOWNOFSA-N -1 0 467.283 3.301 50 0 JGAARM Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4nc(CC(=O)[O-])cs4)c12)OC(C)(C)CC3 ZINC000008765454 526146593 /nfs/dbraw/zinc/14/65/93/526146593.db2.gz LMCSJADYSXITRZ-UHFFFAOYSA-N -1 0 458.492 3.306 50 0 biogenic JGAARM COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[n-]2)c1 ZINC000012414583 526179247 /nfs/dbraw/zinc/17/92/47/526179247.db2.gz ICUBFWUZZGQRMK-UHFFFAOYSA-N -1 0 479.967 3.304 50 0 JGAARM O=C([O-])c1ccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000019852418 526359998 /nfs/dbraw/zinc/35/99/98/526359998.db2.gz JBFXDMMQGFSUBA-UHFFFAOYSA-N -1 0 456.484 3.354 50 0 JGAARM O=C(CSc1ncc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[n-]1)Nc1ccc(F)cc1 ZINC000012415082 527068271 /nfs/dbraw/zinc/06/82/71/527068271.db2.gz ONAQZXZUXFBIIS-UHFFFAOYSA-N -1 0 487.456 3.491 50 0 JGAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(F)cc21 ZINC000036359599 527641383 /nfs/dbraw/zinc/64/13/83/527641383.db2.gz AHPCSMQHMHMIQD-QHCPKHFHSA-N -1 0 489.931 3.341 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)cc2)no1 ZINC000000958620 553885115 /nfs/dbraw/zinc/88/51/15/553885115.db2.gz KTGGYIVOXSYSKV-UHFFFAOYSA-N -1 0 469.475 3.216 50 0 JGAARM O=C([O-])c1ccccc1NC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000000990739 553895160 /nfs/dbraw/zinc/89/51/60/553895160.db2.gz QTIXFMZQTHHLFK-ULBZPVTCSA-N -1 0 452.466 3.216 50 0 JGAARM CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(OCC(=O)[O-])cc4)cc3C2=O)c1 ZINC000001175456 553926061 /nfs/dbraw/zinc/92/60/61/553926061.db2.gz XAGWKYMDLXTDFE-UHFFFAOYSA-N -1 0 474.425 3.128 50 0 JGAARM Cc1oc2c(cc3c(C)c(CCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc3c2C)c1C ZINC000002107548 554047237 /nfs/dbraw/zinc/04/72/37/554047237.db2.gz NVWSIJWIACYFQG-NRFANRHFSA-N -1 0 470.522 3.047 50 0 biogenic JGAARM COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)[O-])c(=O)oc2c1OC ZINC000002114409 554052628 /nfs/dbraw/zinc/05/26/28/554052628.db2.gz BZEYYSIVKQTBRA-KRWDZBQOSA-N -1 0 459.882 3.127 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)oc1c3CCCC1)C(=O)[O-] ZINC000002126006 554058288 /nfs/dbraw/zinc/05/82/88/554058288.db2.gz DZNOQVMSUSLQIS-OZAJXLCCSA-N -1 0 482.533 3.001 50 0 biogenic JGAARM C[C@@H](Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002129309 554059695 /nfs/dbraw/zinc/05/96/95/554059695.db2.gz KNPWQDOOEQHNJO-FATZIPQQSA-N -1 0 490.512 3.438 50 0 biogenic JGAARM Cc1c(C)c2ccc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2oc1=O ZINC000002130342 554059933 /nfs/dbraw/zinc/05/99/33/554059933.db2.gz YJAXREVEYXNNRU-QVKFZJNVSA-N -1 0 478.501 3.485 50 0 biogenic JGAARM CCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c12 ZINC000002131317 554060457 /nfs/dbraw/zinc/06/04/57/554060457.db2.gz XAMMZKWYUMKNPJ-IBGZPJMESA-N -1 0 464.474 3.042 50 0 biogenic JGAARM CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c12 ZINC000002133043 554060930 /nfs/dbraw/zinc/06/09/30/554060930.db2.gz PXNSDLLOUZIXME-JLTOFOAXSA-N -1 0 478.501 3.430 50 0 biogenic JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4C)CC3)cc21 ZINC000002297250 554138125 /nfs/dbraw/zinc/13/81/25/554138125.db2.gz BKPQPETVXVHRTI-UHFFFAOYSA-N -1 0 496.564 3.004 50 0 JGAARM COc1ccc(-n2c3nnc(SCC(=O)[O-])n3c3sc4c(c3c2=O)CC[C@@H](C)C4)cc1 ZINC000002298597 554138420 /nfs/dbraw/zinc/13/84/20/554138420.db2.gz XWEJXVCILCUKQV-LLVKDONJSA-N -1 0 456.549 3.405 50 0 JGAARM CCOC(=O)c1ccc([N-][C@@](NS(=O)(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1 ZINC000002314747 554145060 /nfs/dbraw/zinc/14/50/60/554145060.db2.gz YFPFVJYTBYSCSY-LJQANCHMSA-N -1 0 474.457 3.075 50 0 JGAARM CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c([O-])c2cccc3c2n(c1=O)CC3 ZINC000002320026 554147019 /nfs/dbraw/zinc/14/70/19/554147019.db2.gz KFRAFVAQPJQBHY-UHFFFAOYSA-N -1 0 458.518 3.480 50 0 JGAARM COC(=O)[C@H](Cc1ccccc1)n1c(C)cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000002638223 554258507 /nfs/dbraw/zinc/25/85/07/554258507.db2.gz PQIUUZHSTCQGGK-QFIPXVFZSA-N -1 0 454.548 3.489 50 0 JGAARM CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c2ccccc2c1=O ZINC000002644494 554262437 /nfs/dbraw/zinc/26/24/37/554262437.db2.gz VOURIXCEYUWBIY-UHFFFAOYSA-N -1 0 469.548 3.316 50 0 JGAARM O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002654503 554270392 /nfs/dbraw/zinc/27/03/92/554270392.db2.gz DAUBHBRMPLAGGM-UHFFFAOYSA-N -1 0 464.956 3.356 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cc2c(nc3ccccn3c2=O)s1 ZINC000002722867 554308794 /nfs/dbraw/zinc/30/87/94/554308794.db2.gz KLHBDAOZUGYZCX-UHFFFAOYSA-N -1 0 483.556 3.419 50 0 JGAARM CS(=O)(=O)N1CCC[C@@H](c2nnc([N-]c3ccn(Cc4c(F)cccc4Cl)n3)s2)C1 ZINC000002730683 554314614 /nfs/dbraw/zinc/31/46/14/554314614.db2.gz NERWDGALGWRNBQ-GFCCVEGCSA-N -1 0 470.983 3.458 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)Nc1ccc(Cl)cc1 ZINC000002787279 554345204 /nfs/dbraw/zinc/34/52/04/554345204.db2.gz FTNVGMBCGGIQIS-CVEARBPZSA-N -1 0 462.691 3.034 50 0 JGAARM CN(C)S(=O)(=O)c1cc(C(=O)Nc2ncn(Cc3cccc(F)c3)n2)c(Cl)cc1Cl ZINC000002793419 554348920 /nfs/dbraw/zinc/34/89/20/554348920.db2.gz HBUGPVDGNQLUFH-UHFFFAOYSA-N -1 0 472.329 3.275 50 0 JGAARM Cc1nn(C)cc1S(=O)(=O)[N-]c1nn(Cc2c(F)cccc2Cl)cc1Br ZINC000002804856 554355534 /nfs/dbraw/zinc/35/55/34/554355534.db2.gz QFNLYYVXNNIFMP-UHFFFAOYSA-N -1 0 462.732 3.329 50 0 JGAARM COc1ccc(Cl)cc1NC(=S)N[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000002858747 554385399 /nfs/dbraw/zinc/38/53/99/554385399.db2.gz GNJPWBQPFPHWOD-UHFFFAOYSA-N -1 0 450.767 3.291 50 0 JGAARM COc1ccc(CCn2c(=O)c3ccc(C(=O)NCc4ccco4)cc3[n-]c2=S)cc1OC ZINC000002971427 554414038 /nfs/dbraw/zinc/41/40/38/554414038.db2.gz ZFFMKYAYCWUYMT-UHFFFAOYSA-N -1 0 465.531 3.468 50 0 JGAARM O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cn2c(=O)c3ccccc3[n-]c2=S)cc1 ZINC000002973374 554414561 /nfs/dbraw/zinc/41/45/61/554414561.db2.gz OBBSMHQAAPUVQR-SFHVURJKSA-N -1 0 459.527 3.303 50 0 JGAARM O=C(CCCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(c2ccccc2F)CC1 ZINC000002975267 554415007 /nfs/dbraw/zinc/41/50/07/554415007.db2.gz NNKLCXSVJNSYGL-UHFFFAOYSA-N -1 0 470.526 3.056 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1 ZINC000006259850 554523213 /nfs/dbraw/zinc/52/32/13/554523213.db2.gz CKNHEHGGFFJNQZ-MRXNPFEDSA-N -1 0 496.541 3.336 50 0 JGAARM CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)[O-])c3c2)CCCCC4)CC1 ZINC000006577633 554553144 /nfs/dbraw/zinc/55/31/44/554553144.db2.gz LLIAKBLSCPOXML-UHFFFAOYSA-N -1 0 473.595 3.129 50 0 JGAARM CCOC(=O)C1C(c2ccccc2)=NC(=S)N[C@H]1c1ccc(OCC(=O)[O-])c(OCC)c1 ZINC000008452684 554598397 /nfs/dbraw/zinc/59/83/97/554598397.db2.gz ASTZKRUORDQYTF-NRFANRHFSA-N -1 0 456.520 3.042 50 0 JGAARM CSCC[C@H](NC(=O)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@H]1C(C)C)C(C)C)C(=O)[O-] ZINC000008772030 554671780 /nfs/dbraw/zinc/67/17/80/554671780.db2.gz JZRPXJIQVCQIPT-RYQLBKOJSA-N -1 0 464.588 3.176 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000008816211 554698136 /nfs/dbraw/zinc/69/81/36/554698136.db2.gz INBAQHNDAQZDBY-ZDUSSCGKSA-N -1 0 460.512 3.075 50 0 JGAARM CC1(C)CCc2c(cc(OCC(=O)N3CCC(C(=O)[O-])CC3)c3c4c(c(=O)oc23)CCCC4)O1 ZINC000008878911 554774503 /nfs/dbraw/zinc/77/45/03/554774503.db2.gz JGHXGXOTMPFPHO-UHFFFAOYSA-N -1 0 469.534 3.477 50 0 biogenic JGAARM CC(C)c1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1 ZINC000008916955 554811674 /nfs/dbraw/zinc/81/16/74/554811674.db2.gz LFJWSGCNKPRHNB-UHFFFAOYSA-N -1 0 455.924 3.470 50 0 JGAARM COc1ccccc1OCC(=O)Nc1cc(NC(=O)COc2ccccc2OC)cc(C(=O)[O-])c1 ZINC000008993700 554853923 /nfs/dbraw/zinc/85/39/23/554853923.db2.gz GWUYWIWESSLYOC-UHFFFAOYSA-N -1 0 480.473 3.437 50 0 JGAARM O=S(=O)([N-]c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009127519 554922587 /nfs/dbraw/zinc/92/25/87/554922587.db2.gz YKRSVJMEHVIBMD-UHFFFAOYSA-N -1 0 484.905 3.181 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1C ZINC000009127515 554922628 /nfs/dbraw/zinc/92/26/28/554922628.db2.gz TWSHAZCHQLSJDF-UHFFFAOYSA-N -1 0 490.559 3.376 50 0 JGAARM COc1cc([C@H]2CC(=C3C(=O)[N-]C(=O)N(C)C3=O)Nc3ccccc3S2)cc(OC)c1OC ZINC000009129984 554928797 /nfs/dbraw/zinc/92/87/97/554928797.db2.gz FXLPANUXDWPYHL-GXYBQNOFSA-N -1 0 469.519 3.324 50 0 JGAARM Cc1ccc([N-]S(=O)(=O)c2c(F)cc(F)cc2Br)cc1S(=O)(=O)N(C)C ZINC000009130158 554929300 /nfs/dbraw/zinc/92/93/00/554929300.db2.gz JSVAWYGYNGSPGG-UHFFFAOYSA-N -1 0 469.329 3.087 50 0 JGAARM COc1cccc([C@]2(C)NC(=O)N([N-]C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)C2=O)c1 ZINC000009171464 554953614 /nfs/dbraw/zinc/95/36/14/554953614.db2.gz GSWJYRDMHNVEAZ-SANMLTNESA-N -1 0 482.500 3.055 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)cc1C(=O)N1CCCC1 ZINC000009191849 554964259 /nfs/dbraw/zinc/96/42/59/554964259.db2.gz SLJCJLHNFDACBA-UHFFFAOYSA-N -1 0 494.573 3.057 50 0 JGAARM C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)CC1=O ZINC000009223997 554995078 /nfs/dbraw/zinc/99/50/78/554995078.db2.gz AKGQQPYWTWVTLC-WBVHZDCISA-N -1 0 470.576 3.492 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1 ZINC000009226167 554998724 /nfs/dbraw/zinc/99/87/24/554998724.db2.gz HGDHLBXKNZEDSC-UHFFFAOYSA-N -1 0 467.503 3.086 50 0 JGAARM CCc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1 ZINC000009226132 554998828 /nfs/dbraw/zinc/99/88/28/554998828.db2.gz DMYHZIXGFWNFJG-UHFFFAOYSA-N -1 0 451.504 3.250 50 0 JGAARM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O ZINC000009235292 555009160 /nfs/dbraw/zinc/00/91/60/555009160.db2.gz FFPQMPOEXRMAQC-VGOFMYFVSA-N -1 0 466.393 3.242 50 0 JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O ZINC000009274305 555046621 /nfs/dbraw/zinc/04/66/21/555046621.db2.gz DSEQAWKRDACVBP-UHFFFAOYSA-N -1 0 475.885 3.480 50 0 JGAARM CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009328543 555099129 /nfs/dbraw/zinc/09/91/29/555099129.db2.gz PYUZGOCGXHOQGG-UHFFFAOYSA-N -1 0 457.487 3.047 50 0 JGAARM CCc1ccccc1-n1c(SCc2nc(=O)c3sccc3[n-]2)nnc1N1CCOCC1 ZINC000009339155 555107685 /nfs/dbraw/zinc/10/76/85/555107685.db2.gz RPPCRVHEUZYPBM-UHFFFAOYSA-N -1 0 454.581 3.257 50 0 JGAARM CNC(=O)c1ccc(Nc2nc3cc4c(cc3nc2[N-]S(=O)(=O)c2ccccc2)OCCO4)cc1 ZINC000009377333 555138976 /nfs/dbraw/zinc/13/89/76/555138976.db2.gz MLHSLKLZGIVSEL-UHFFFAOYSA-N -1 0 491.529 3.305 50 0 JGAARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 ZINC000009403092 555161261 /nfs/dbraw/zinc/16/12/61/555161261.db2.gz WRDROFWJFRLKHE-UHFFFAOYSA-N -1 0 466.581 3.229 50 0 JGAARM COc1ccc(S(=O)(=O)c2c([O-])c3ccc(C(=O)Nc4ccccc4OC)cc3[nH]c2=O)cc1 ZINC000009429644 555196856 /nfs/dbraw/zinc/19/68/56/555196856.db2.gz RRWISGCEGAUWAW-UHFFFAOYSA-N -1 0 480.498 3.336 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccccc3F)ccc2OC)cc1 ZINC000009444353 555217327 /nfs/dbraw/zinc/21/73/27/555217327.db2.gz CLWUSVBEWUKZCS-UHFFFAOYSA-N -1 0 487.509 3.012 50 0 JGAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(-c3csc(N4CCOCC4)n3)cc2)c1 ZINC000009468086 555247029 /nfs/dbraw/zinc/24/70/29/555247029.db2.gz LSNLAQPXPQOWRY-UHFFFAOYSA-N -1 0 461.565 3.465 50 0 JGAARM COc1ccc(OC)c(NC(=O)CSc2nc3n[nH]cc3c(=O)n2-c2cccc(C)c2)c1 ZINC000009490649 555266321 /nfs/dbraw/zinc/26/63/21/555266321.db2.gz AYHVJADFUKGIAC-UHFFFAOYSA-N -1 0 451.508 3.165 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCOCC1 ZINC000009493121 555274334 /nfs/dbraw/zinc/27/43/34/555274334.db2.gz NSRHZCUWKYWQJY-UHFFFAOYSA-N -1 0 457.508 3.178 50 0 JGAARM COc1ccc(NS(=O)(=O)c2ccc(O)c([N-]S(=O)(=O)c3cccc(F)c3)c2)cc1 ZINC000009493791 555276689 /nfs/dbraw/zinc/27/66/89/555276689.db2.gz JSQFZFJMHMHFIL-UHFFFAOYSA-N -1 0 452.485 3.142 50 0 JGAARM COc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009509381 555296985 /nfs/dbraw/zinc/29/69/85/555296985.db2.gz CRMBTDCQTYLMHY-UHFFFAOYSA-N -1 0 457.483 3.004 50 0 JGAARM CCCC[C@@H](Sc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)s1)C(=O)[O-] ZINC000009517934 555311428 /nfs/dbraw/zinc/31/14/28/555311428.db2.gz DMXMBNKKXYPHBS-SWLSCSKDSA-N -1 0 464.569 3.274 50 0 JGAARM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000009540603 555333691 /nfs/dbraw/zinc/33/36/91/555333691.db2.gz ZOIAXDKMGQFMMI-AWEZNQCLSA-N -1 0 488.543 3.139 50 0 JGAARM Cc1noc(C)c1S(=O)(=O)[N-]c1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 ZINC000013150483 555355726 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COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2)cc1 ZINC000011858367 555838267 /nfs/dbraw/zinc/83/82/67/555838267.db2.gz DMWWENXGNYHYTI-UHFFFAOYSA-N -1 0 488.543 3.355 50 0 JGAARM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(=O)NC(=O)Nc1ccccc1 ZINC000022195661 555883738 /nfs/dbraw/zinc/88/37/38/555883738.db2.gz XYQPRPGUKJTQKM-AWEZNQCLSA-N -1 0 473.532 3.443 50 0 JGAARM CC[C@H](C)C(=O)C(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2C(=O)OC)C1 ZINC000012151603 555924481 /nfs/dbraw/zinc/92/44/81/555924481.db2.gz UWJBJOHGPSQSHI-HNNXBMFYSA-N -1 0 492.619 3.452 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)nc(OC)n1 ZINC000012284791 555949038 /nfs/dbraw/zinc/94/90/38/555949038.db2.gz NTTYZXXYBUCVEC-LFYBBSHMSA-N -1 0 458.471 3.086 50 0 JGAARM CCc1nc2sc([C@@H](c3ccc(OC)cc3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341903 555953948 /nfs/dbraw/zinc/95/39/48/555953948.db2.gz SHZZDTSNAUQEHJ-LJQANCHMSA-N -1 0 467.551 3.208 50 0 JGAARM CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341901 555953961 /nfs/dbraw/zinc/95/39/61/555953961.db2.gz BNSKMLUGUHNMRP-LJQANCHMSA-N -1 0 467.551 3.208 50 0 JGAARM CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCN(C(C)=O)CC3)c([O-])n2n1 ZINC000012341947 555954292 /nfs/dbraw/zinc/95/42/92/555954292.db2.gz WATKQZPUUJHLIN-MRXNPFEDSA-N -1 0 453.490 3.331 50 0 JGAARM COc1cccc([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(C(C)=O)CC2)c1 ZINC000022852498 555959803 /nfs/dbraw/zinc/95/98/03/555959803.db2.gz NKPMJWKMIVBDQC-GOSISDBHSA-N -1 0 453.524 3.019 50 0 JGAARM CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853798 555960626 /nfs/dbraw/zinc/96/06/26/555960626.db2.gz ZDNISYKHGIZUHV-OAHLLOKOSA-N -1 0 453.490 3.364 50 0 JGAARM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=S)n2-c1ccccc1F)c1ccccc1F ZINC000012375346 555962124 /nfs/dbraw/zinc/96/21/24/555962124.db2.gz ABZVTXODHXNLNZ-IBGZPJMESA-N -1 0 482.390 3.313 50 0 JGAARM COC(=O)c1sccc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000012541851 556016785 /nfs/dbraw/zinc/01/67/85/556016785.db2.gz JOAUGTHINRFBRY-UHFFFAOYSA-N -1 0 466.562 3.161 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2nc3ccccc3n2C)cc1 ZINC000012548057 556025311 /nfs/dbraw/zinc/02/53/11/556025311.db2.gz HZRHPTCWSQQOMK-UHFFFAOYSA-N -1 0 450.520 3.313 50 0 JGAARM Cc1cccc2c(=O)n(CC(=O)Nc3ccccc3[N-]S(=O)(=O)c3cccs3)cnc12 ZINC000023172673 556026418 /nfs/dbraw/zinc/02/64/18/556026418.db2.gz MLJOUPNBKKIDTH-UHFFFAOYSA-N -1 0 454.533 3.206 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(S[C@@H](C)C(=O)NC[C@@H]3CCCO3)nc2c1 ZINC000012548591 556027279 /nfs/dbraw/zinc/02/72/79/556027279.db2.gz HDCKJIHVEOWBLL-GJZGRUSLSA-N -1 0 491.591 3.413 50 0 JGAARM CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2[N-]S(=O)(=O)c2cccs2)cc1 ZINC000023194694 556030613 /nfs/dbraw/zinc/03/06/13/556030613.db2.gz BYDHNPYTRQOCKJ-UHFFFAOYSA-N -1 0 479.605 3.488 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 ZINC000012552288 556034915 /nfs/dbraw/zinc/03/49/15/556034915.db2.gz QTRKMMZTWXYTMG-KDURUIRLSA-N -1 0 497.573 3.084 50 0 JGAARM Cc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000012560611 556052580 /nfs/dbraw/zinc/05/25/80/556052580.db2.gz ZEWHMNWSEGNXBA-UHFFFAOYSA-N -1 0 473.576 3.298 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2C(=O)NCc2ccccc2)c(OC)c1 ZINC000023444884 556062042 /nfs/dbraw/zinc/06/20/42/556062042.db2.gz PEISFCRGEUFLCF-UHFFFAOYSA-N -1 0 456.520 3.443 50 0 JGAARM CC(=O)N1c2ccc(S(=O)(=O)N[C@H](CC(=O)[O-])c3ccc(Br)cc3)cc2C[C@@H]1C ZINC000015936719 556074606 /nfs/dbraw/zinc/07/46/06/556074606.db2.gz WKTSFORUTDSIGR-KPZWWZAWSA-N -1 0 481.368 3.241 50 0 JGAARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(-c2nnnn2C2CC2)c1 ZINC000012585460 556082964 /nfs/dbraw/zinc/08/29/64/556082964.db2.gz BBKAXPXZRWAXJN-UHFFFAOYSA-N -1 0 450.318 3.247 50 0 JGAARM O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000023680327 556083020 /nfs/dbraw/zinc/08/30/20/556083020.db2.gz SRBOQUQVDCKMFD-UHFFFAOYSA-N -1 0 452.414 3.314 50 0 JGAARM CC[C@@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)occ3C(C)(C)C)C(=O)[O-] ZINC000015956259 556088428 /nfs/dbraw/zinc/08/84/28/556088428.db2.gz SNZQFYCYSSWEAT-JCQPUDPBSA-N -1 0 484.549 3.419 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000012881609 556123684 /nfs/dbraw/zinc/12/36/84/556123684.db2.gz UJDWMJUPHRWHSD-HJTRDACESA-N -1 0 469.623 3.074 50 0 JGAARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1S(=O)(=O)N1CCCC1 ZINC000024747737 556148330 /nfs/dbraw/zinc/14/83/30/556148330.db2.gz RMRZJYHHLRGGGR-UHFFFAOYSA-N -1 0 475.386 3.043 50 0 JGAARM CCOC(=O)N1CCN([C@@H](c2sc3nc(CC)nn3c2[O-])c2ccc(OCC)cc2)CC1 ZINC000016690243 556153045 /nfs/dbraw/zinc/15/30/45/556153045.db2.gz QQVVZUGTQYQCHS-GOSISDBHSA-N -1 0 459.572 3.321 50 0 JGAARM Cc1ccc(S(=O)(=O)c2[n-]c(-c3ccccc3)nc2SCC(=O)N2CCOCC2)cc1 ZINC000016847773 556169705 /nfs/dbraw/zinc/16/97/05/556169705.db2.gz FTXBRKRDHXZNRC-UHFFFAOYSA-N -1 0 457.577 3.169 50 0 JGAARM COc1cc(OC)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)N(C)Cc3cnn(C)c3)c2)cc1Cl ZINC000025047925 556173820 /nfs/dbraw/zinc/17/38/20/556173820.db2.gz MTESLOGCUHTLPG-UHFFFAOYSA-N -1 0 492.985 3.472 50 0 JGAARM CSCC[C@H](NC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br)C(=O)[O-] ZINC000027551402 556296547 /nfs/dbraw/zinc/29/65/47/556296547.db2.gz MSOCWTTZQCIBFV-KFXIKWRMSA-N -1 0 467.341 3.136 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cccc(OCC(N)=O)c3)ccc2OC)cc1 ZINC000028403056 556332645 /nfs/dbraw/zinc/33/26/45/556332645.db2.gz AZNGZLQWXGLXDF-UHFFFAOYSA-N -1 0 499.545 3.011 50 0 JGAARM COc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2)ccc1NC(C)=O ZINC000013121312 556336908 /nfs/dbraw/zinc/33/69/08/556336908.db2.gz JBNWVZGXIXXGFZ-UHFFFAOYSA-N -1 0 453.520 3.384 50 0 JGAARM CC(=O)N1c2ccc(S(=O)(=O)[N-]c3cc(C(F)(F)F)ccc3-n3cncn3)cc2C[C@@H]1C ZINC000028688770 556339980 /nfs/dbraw/zinc/33/99/80/556339980.db2.gz MXDQYMYOLSOVPP-LBPRGKRZSA-N -1 0 465.457 3.384 50 0 JGAARM Cc1noc2nc(-c3ccco3)cc(C(=O)[N-]N3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)c12 ZINC000028805055 556341605 /nfs/dbraw/zinc/34/16/05/556341605.db2.gz MABUSHXNJJIYDL-DEOSSOPVSA-N -1 0 459.462 3.379 50 0 JGAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)Cc2cc(OC)c(OC)cc2Br)c1 ZINC000028813562 556342129 /nfs/dbraw/zinc/34/21/29/556342129.db2.gz CVJHNPCAZWIVIU-UHFFFAOYSA-N -1 0 458.330 3.147 50 0 JGAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)c1 ZINC000030515945 556366208 /nfs/dbraw/zinc/36/62/08/556366208.db2.gz DNFBYRBJWHUTEE-UHFFFAOYSA-N -1 0 454.430 3.346 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(C(=O)c2cccnc2)CCC3)c(OC)c1 ZINC000019819217 556387681 /nfs/dbraw/zinc/38/76/81/556387681.db2.gz FZSUFILGAKAODI-UHFFFAOYSA-N -1 0 453.520 3.493 50 0 JGAARM CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)[O-])c3c(C)[nH]c4ccccc43)CC2)cc1 ZINC000032096361 556415624 /nfs/dbraw/zinc/41/56/24/556415624.db2.gz IBDJSUMBGNTHQU-JOCHJYFZSA-N -1 0 457.552 3.007 50 0 JGAARM COc1ccc(-c2c3c(sc2C(=O)[O-])[C@]2(CC(=O)N3)c3ccccc3N(CC(N)=O)C2=O)cc1 ZINC000032100892 556416469 /nfs/dbraw/zinc/41/64/69/556416469.db2.gz UEVOTWREGDCTNE-DEOSSOPVSA-N -1 0 477.498 3.232 50 0 JGAARM CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)c1sc(-c2ccc(F)cc2)nc1C)C(=O)[O-] ZINC000032124452 556427248 /nfs/dbraw/zinc/42/72/48/556427248.db2.gz RKUDWZCHHOQWLV-HOTGVXAUSA-N -1 0 499.655 3.432 50 0 biogenic JGAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(-n4cccn4)nc3)ccc2OC)cc1 ZINC000032906328 556531158 /nfs/dbraw/zinc/53/11/58/556531158.db2.gz WLWXJZHUVKYMGY-UHFFFAOYSA-N -1 0 479.518 3.338 50 0 JGAARM CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])CC1 ZINC000032961605 556578117 /nfs/dbraw/zinc/57/81/17/556578117.db2.gz LPHFKTXCVJYGIO-UHFFFAOYSA-N -1 0 461.540 3.081 50 0 JGAARM O=C([O-])c1ccc(N2CCN(c3ccccn3)CC2)c(NS(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000032961894 556579776 /nfs/dbraw/zinc/57/97/76/556579776.db2.gz GIHXFAAQRLWEKY-UHFFFAOYSA-N -1 0 474.489 3.185 50 0 JGAARM COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])N(C(=O)Nc1cc(OC)c(OC)c(OC)c1)CC2 ZINC000008609260 562947304 /nfs/dbraw/zinc/94/73/04/562947304.db2.gz BCWQOAQQYMDGJF-MRXNPFEDSA-N -1 0 460.483 3.336 50 0 JGAARM O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2 ZINC000008672226 569592846 /nfs/dbraw/zinc/59/28/46/569592846.db2.gz JBMXIJXYMUGMLN-UHFFFAOYSA-N -1 0 455.318 3.113 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)C2=NN(C)C(=O)CC2)ccc1N1CCCCC1 ZINC000008706636 569594557 /nfs/dbraw/zinc/59/45/57/569594557.db2.gz QCWIWKGWQXLBJB-UHFFFAOYSA-N -1 0 499.593 3.033 50 0 JGAARM COC(=O)c1cc(OC)ccc1[N-]S(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000062564191 569611020 /nfs/dbraw/zinc/61/10/20/569611020.db2.gz NXCADNNUPWHIBV-UHFFFAOYSA-N -1 0 491.543 3.359 50 0 JGAARM CCc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)[O-])cc1 ZINC000033007348 569615433 /nfs/dbraw/zinc/61/54/33/569615433.db2.gz XEKCSSQOIGIBEC-UHFFFAOYSA-N -1 0 481.578 3.255 50 0 JGAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589419 569620960 /nfs/dbraw/zinc/62/09/60/569620960.db2.gz SUZBVOZOCFXSMN-UHFFFAOYSA-N -1 0 472.973 3.281 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCC3)CC2)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000064589410 569620970 /nfs/dbraw/zinc/62/09/70/569620970.db2.gz NGMMDNAWVFEDBB-UHFFFAOYSA-N -1 0 484.984 3.425 50 0 JGAARM CCCCC(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1C(=O)[O-] ZINC000064589769 569621212 /nfs/dbraw/zinc/62/12/12/569621212.db2.gz NOCZCNXGUNVALA-UHFFFAOYSA-N -1 0 456.518 3.413 50 0 JGAARM CC(C)CC(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1C(=O)[O-] ZINC000064589825 569621226 /nfs/dbraw/zinc/62/12/26/569621226.db2.gz QPQMWDASRJEDML-UHFFFAOYSA-N -1 0 456.518 3.269 50 0 JGAARM COc1ccc(-c2c3c(sc2C(=O)[O-])[C@@H](c2ccc(OCC(N)=O)cc2)CC(=O)N3)cc1 ZINC000064796962 569630275 /nfs/dbraw/zinc/63/02/75/569630275.db2.gz QZCJVRNKFKNWQG-MRXNPFEDSA-N -1 0 452.488 3.460 50 0 JGAARM CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])c1C ZINC000064843549 569638180 /nfs/dbraw/zinc/63/81/80/569638180.db2.gz FUTHSWBURYZMOV-UHFFFAOYSA-N -1 0 471.583 3.401 50 0 JGAARM O=C([O-])c1cnc(N2CCC[C@@H](C[NH+]3CCCC3)C2)c([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000064844207 569638261 /nfs/dbraw/zinc/63/82/61/569638261.db2.gz ZQJGZUZHHLVVTH-HNNXBMFYSA-N -1 0 480.537 3.171 50 0 JGAARM CC(=O)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC[C@H](C[NH+]3CCCC3)C2)cc1 ZINC000064844218 569638363 /nfs/dbraw/zinc/63/83/63/569638363.db2.gz QNGGEMAAEBEDTR-GOSISDBHSA-N -1 0 486.594 3.095 50 0 JGAARM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cccc(C)c4C)c(Cl)cc32)no1 ZINC000065022385 569649006 /nfs/dbraw/zinc/64/90/06/569649006.db2.gz JLJSJRJNNSVEBG-UHFFFAOYSA-N -1 0 462.915 3.375 50 0 JGAARM CCOc1ccccc1[N-]S(=O)(=O)c1cc2c(cc1Cl)N(Cc1noc(C)n1)C(=O)CO2 ZINC000065022443 569649117 /nfs/dbraw/zinc/64/91/17/569649117.db2.gz BCWWUDABOKNISL-UHFFFAOYSA-N -1 0 478.914 3.157 50 0 JGAARM COCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2)nc1 ZINC000065063450 569656566 /nfs/dbraw/zinc/65/65/66/569656566.db2.gz MYDJRWQHLVUCBX-UHFFFAOYSA-N -1 0 487.534 3.068 50 0 JGAARM COc1cccc(COc2ccc(-c3nnc(CCC(=O)NC[C@@H]4CCCO4)c(=O)[n-]3)cc2)c1 ZINC000034763221 569658134 /nfs/dbraw/zinc/65/81/34/569658134.db2.gz XDSSJHQENPOMOW-NRFANRHFSA-N -1 0 464.522 3.060 50 0 JGAARM CCCOc1cccc(-c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[n-]2)c1 ZINC000034765262 569658206 /nfs/dbraw/zinc/65/82/06/569658206.db2.gz MOADMKCIQUKJIE-UHFFFAOYSA-N -1 0 461.566 3.310 50 0 JGAARM CCOC(=O)[C@H]1CCCN(C(=O)CCc2nnc(-c3cccc(OCC4CCC4)c3)[n-]c2=O)C1 ZINC000034765729 569658363 /nfs/dbraw/zinc/65/83/63/569658363.db2.gz JEXQKVWCEOXRFB-IBGZPJMESA-N -1 0 468.554 3.157 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)sc2C)c1 ZINC000065097637 569661350 /nfs/dbraw/zinc/66/13/50/569661350.db2.gz BRTHPRWVJMSGEQ-UHFFFAOYSA-N -1 0 478.552 3.161 50 0 JGAARM O=C(c1nc(-c2csc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)c2)no1)N1CCOCC1 ZINC000065097570 569661380 /nfs/dbraw/zinc/66/13/80/569661380.db2.gz OBRNPHFMNWEOCW-UHFFFAOYSA-N -1 0 488.469 3.090 50 0 JGAARM CCOc1ccc2nc([N-]S(=O)(=O)c3ccc4onc(C(=O)N5CCOCC5)c4c3)sc2c1 ZINC000065115384 569665620 /nfs/dbraw/zinc/66/56/20/569665620.db2.gz ZODLDCNLEOYHHP-UHFFFAOYSA-N -1 0 488.547 3.109 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2cc(-c3c(C)noc3NC(C)=O)ccc2OC)cc(OC)c1 ZINC000065115941 569666168 /nfs/dbraw/zinc/66/61/68/569666168.db2.gz NSSQJHVEZYWOEP-UHFFFAOYSA-N -1 0 461.496 3.435 50 0 JGAARM O=C([O-])c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000035200286 569678098 /nfs/dbraw/zinc/67/80/98/569678098.db2.gz AANTZDBUEREVMC-UHFFFAOYSA-N -1 0 450.469 3.126 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)cc1OC ZINC000035527912 569699546 /nfs/dbraw/zinc/69/95/46/569699546.db2.gz RCAXDGTYKOPNIG-UHFFFAOYSA-N -1 0 478.552 3.161 50 0 JGAARM Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191552 569700033 /nfs/dbraw/zinc/70/00/33/569700033.db2.gz UUAACHIWZYVTCL-MDZDMXLPSA-N -1 0 485.953 3.227 50 0 JGAARM CCCNS(=O)(=O)c1cc(NC(=O)c2ccccc2C)ccc1Oc1c(C)c(C(=O)[O-])nn1C ZINC000095841724 569728877 /nfs/dbraw/zinc/72/88/77/569728877.db2.gz FLRZGGIEHGAUDK-UHFFFAOYSA-N -1 0 486.550 3.468 50 0 JGAARM CCOC(=O)COc1cc(S(=O)(=O)[N-]c2sc3c(c2C(=O)OCC)CCC3)ccc1OC ZINC000096191699 569737152 /nfs/dbraw/zinc/73/71/52/569737152.db2.gz IFUILSAJVSZJFK-UHFFFAOYSA-N -1 0 483.564 3.165 50 0 JGAARM O=C([N-]C(=O)C(F)(F)F)C1=C(N2CCOCC2)/C(=C/c2ccc(Br)cc2)CC1 ZINC000096580115 569741685 /nfs/dbraw/zinc/74/16/85/569741685.db2.gz GRHOZBJFPUAPAT-ACCUITESSA-N -1 0 459.262 3.418 50 0 JGAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)c=3c2=O)c1 ZINC000097931214 569745967 /nfs/dbraw/zinc/74/59/67/569745967.db2.gz PQSKPXSHRWDPBN-NHCUHLMSSA-N -1 0 492.492 3.034 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Br)cc5)no4)c=3c2=O)cc1 ZINC000097931219 569745986 /nfs/dbraw/zinc/74/59/86/569745986.db2.gz LIBGFZILODBWJA-ZWKOTPCHSA-N -1 0 497.309 3.391 50 0 JGAARM COc1ccc2[nH]c3c([n-]c(=S)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c3=O)c2c1 ZINC000100305309 569757157 /nfs/dbraw/zinc/75/71/57/569757157.db2.gz WFKPGUADUCNDTA-UHFFFAOYSA-N -1 0 467.526 3.037 50 0 JGAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21 ZINC000036359229 569772470 /nfs/dbraw/zinc/77/24/70/569772470.db2.gz MTZBDOIZZAXXBG-BSBODGDASA-N -1 0 451.498 3.322 50 0 JGAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CC[NH+](Cc3ccccc3)CC2)c2cc(Br)ccc21 ZINC000036365891 569772922 /nfs/dbraw/zinc/77/29/22/569772922.db2.gz HCBQWPVGLMPYRD-QFIPXVFZSA-N -1 0 486.366 3.432 50 0 JGAARM CCOC(=O)c1[n-]n(C(=O)Nc2ccccc2)c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100914086 569775501 /nfs/dbraw/zinc/77/55/01/569775501.db2.gz YPCUATVOJGYEHQ-NVXWUHKLSA-N -1 0 474.395 3.030 50 0 JGAARM CC[C@H](C)[C@H](CO)NC(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000036584809 569776947 /nfs/dbraw/zinc/77/69/47/569776947.db2.gz XFOSPLNUXDMUSD-SJCJKPOMSA-N -1 0 451.545 3.373 50 0 JGAARM Cc1cccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(Br)cc5)c(=O)c3=4)n2)c1 ZINC000101076286 569781743 /nfs/dbraw/zinc/78/17/43/569781743.db2.gz KVKYIIYLEWBZHM-DLBZAZTESA-N -1 0 467.283 3.301 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000101086233 569782072 /nfs/dbraw/zinc/78/20/72/569782072.db2.gz ILQAEHWRLRLTEX-RBUKOAKNSA-N -1 0 493.321 3.481 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000101109387 569783160 /nfs/dbraw/zinc/78/31/60/569783160.db2.gz QSIRPVNSISURIT-HOTGVXAUSA-N -1 0 489.236 3.271 50 0 JGAARM CCc1cccc(C)c1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(Cl)c3)c(=O)c1=2 ZINC000101169232 569785796 /nfs/dbraw/zinc/78/57/96/569785796.db2.gz HMPPVNWBTLSFMB-PMACEKPBSA-N -1 0 455.902 3.151 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(Cl)c5)c(=O)c3=4)n2)cc1OC ZINC000101261205 569788261 /nfs/dbraw/zinc/78/82/61/569788261.db2.gz BYZZEYIZPGGQMZ-OALUTQOASA-N -1 0 482.884 3.291 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Br)no4)c=3c2=O)cc1F ZINC000101262365 569788341 /nfs/dbraw/zinc/78/83/41/569788341.db2.gz XVKJFYWDKXYJEL-DLBZAZTESA-N -1 0 485.273 3.440 50 0 JGAARM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1c[nH]c2ccccc21 ZINC000101455637 569797977 /nfs/dbraw/zinc/79/79/77/569797977.db2.gz QMSWERUXLSNUNQ-LJQANCHMSA-N -1 0 463.881 3.064 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)c(OC)c1 ZINC000101628744 569802018 /nfs/dbraw/zinc/80/20/18/569802018.db2.gz VWDNUCARKDYLLP-OALUTQOASA-N -1 0 472.563 3.488 50 0 JGAARM CCOc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)=NN1C(=O)CC ZINC000101765354 569804197 /nfs/dbraw/zinc/80/41/97/569804197.db2.gz LWRSXIYFZLDBKA-SFHVURJKSA-N -1 0 482.924 3.371 50 0 JGAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1ccc(Br)cc1 ZINC000101765175 569804247 /nfs/dbraw/zinc/80/42/47/569804247.db2.gz KSSOCIHWDPEBHX-SFHVURJKSA-N -1 0 497.349 3.141 50 0 JGAARM CCOc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccccc4C)c3=O)=NN2C(=O)CC)cc1 ZINC000101765402 569804459 /nfs/dbraw/zinc/80/44/59/569804459.db2.gz FIPOYWFYJCVUMO-FQEVSTJZSA-N -1 0 462.506 3.026 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000101893482 569807562 /nfs/dbraw/zinc/80/75/62/569807562.db2.gz ACHHKCFVEHVWBT-HZPDHXFCSA-N -1 0 460.347 3.388 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)c(Cl)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101893425 569807580 /nfs/dbraw/zinc/80/75/80/569807580.db2.gz PCWQQNLIDBRFLY-OALUTQOASA-N -1 0 482.884 3.209 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)c(Cl)c5)c(=O)c3=4)n2)cc1OC ZINC000101893446 569807588 /nfs/dbraw/zinc/80/75/88/569807588.db2.gz WLMGHENAXIUZBN-OALUTQOASA-N -1 0 482.884 3.209 50 0 JGAARM CCOc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2ccccc2F)n(C)c(=O)c(=O)n3C)cc1 ZINC000102513059 569813732 /nfs/dbraw/zinc/81/37/32/569813732.db2.gz LVMSWYNBWVAINT-UHFFFAOYSA-N -1 0 499.520 3.368 50 0 JGAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)[n-]c2=O)cc1Cl ZINC000046016326 569842243 /nfs/dbraw/zinc/84/22/43/569842243.db2.gz PDJGJRZXMNDJOP-UHFFFAOYSA-N -1 0 481.958 3.112 50 0 JGAARM COC(=O)c1ccc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccc(OC)cc4OC)c32)cc1 ZINC000049543216 569848361 /nfs/dbraw/zinc/84/83/61/569848361.db2.gz NYVPAQWAZXGZPQ-MRXNPFEDSA-N -1 0 450.447 3.453 50 0 biogenic JGAARM O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000051353976 569851982 /nfs/dbraw/zinc/85/19/82/569851982.db2.gz FHHUGTNRHVWNIH-UHFFFAOYSA-N -1 0 474.549 3.120 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccccc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000137913075 569865438 /nfs/dbraw/zinc/86/54/38/569865438.db2.gz WBYMPYPEFQRFAO-GPXOXTDOSA-N -1 0 478.512 3.358 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@H]1CCCN(c2cc(C3CC3)ncn2)C1 ZINC000206655470 569874708 /nfs/dbraw/zinc/87/47/08/569874708.db2.gz NKEGOFHZXQUUSP-INIZCTEOSA-N -1 0 484.607 3.466 50 0 JGAARM COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000217783354 569881517 /nfs/dbraw/zinc/88/15/17/569881517.db2.gz SDOCXSQWOSYIAQ-JOCHJYFZSA-N -1 0 495.528 3.272 50 0 JGAARM CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccccc3)[C@@H]2C1=O ZINC000238900490 570047461 /nfs/dbraw/zinc/04/74/61/570047461.db2.gz IVPGAULDPUIBKM-FJOUVMPTSA-N -1 0 498.626 3.409 50 0 JGAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000239287362 570050147 /nfs/dbraw/zinc/05/01/47/570050147.db2.gz CQWNJRDHSMFJFZ-HFYRTTNJSA-N -1 0 490.990 3.036 50 0 JGAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4/C=C/c3ccccc3)[C@@H]2C1=O ZINC000245238551 570057472 /nfs/dbraw/zinc/05/74/72/570057472.db2.gz UAJPZFQBOLUYDE-ZJFLCPLUSA-N -1 0 496.610 3.440 50 0 JGAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000247394458 570067948 /nfs/dbraw/zinc/06/79/48/570067948.db2.gz MATJXMNZTLPUPO-JHIOTIPFSA-N -1 0 490.990 3.038 50 0 JGAARM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)cc1 ZINC000248140721 570075352 /nfs/dbraw/zinc/07/53/52/570075352.db2.gz PVNMVFRRIYFKFD-CUBQBAPOSA-N -1 0 482.540 3.216 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccccc3)[C@@H]2C1=O ZINC000248242082 570076603 /nfs/dbraw/zinc/07/66/03/570076603.db2.gz OVPDZABTUZMGJQ-UISAILPVSA-N -1 0 484.599 3.019 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]12C ZINC000252441018 570080520 /nfs/dbraw/zinc/08/05/20/570080520.db2.gz AWDRATDZQPNJFN-KFMIVXRASA-N -1 0 499.714 3.397 50 0 JGAARM O=C([O-])C[C@H]1SC(=NN=Cc2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)NC1=O ZINC000252477489 570081590 /nfs/dbraw/zinc/08/15/90/570081590.db2.gz OXHAYXGMEREAEC-MRXNPFEDSA-N -1 0 462.871 3.223 50 0 JGAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1 ZINC000252694064 570094700 /nfs/dbraw/zinc/09/47/00/570094700.db2.gz HVAOJBHJPLHDQB-CADBVGFASA-N -1 0 469.623 3.074 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 ZINC000252695243 570095019 /nfs/dbraw/zinc/09/50/19/570095019.db2.gz WXIMULDBFITBTF-UEDWAMCQSA-N -1 0 483.650 3.464 50 0 JGAARM C[C@@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C ZINC000253609702 570104601 /nfs/dbraw/zinc/10/46/01/570104601.db2.gz AWDRATDZQPNJFN-GDDQZMCISA-N -1 0 499.714 3.397 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 ZINC000001166501 194057929 /nfs/dbraw/zinc/05/79/29/194057929.db2.gz UXGCCELBZYYEMN-UHFFFAOYSA-N -1 0 466.512 3.445 50 0 JGAARM COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1cccc(I)c1 ZINC000001159774 194054319 /nfs/dbraw/zinc/05/43/19/194054319.db2.gz UKZZOLHWQHVLKF-UHFFFAOYSA-N -1 0 456.261 3.125 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2)nc(OC)n1 ZINC000001771863 194137014 /nfs/dbraw/zinc/13/70/14/194137014.db2.gz AAERXUPRSNECJK-UHFFFAOYSA-N -1 0 471.520 3.157 50 0 JGAARM CSCC[C@@H](NC(=O)COc1cc(C)c2c(c1)occ(-c1nc(C)cs1)c2=O)C(=O)[O-] ZINC000001891752 194152840 /nfs/dbraw/zinc/15/28/40/194152840.db2.gz IUPWAAFMAQYKEW-OAHLLOKOSA-N -1 0 462.549 3.235 50 0 JGAARM Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000002121203 194157257 /nfs/dbraw/zinc/15/72/57/194157257.db2.gz UUBNGEFLZPEMIV-SFHVURJKSA-N -1 0 455.894 3.434 50 0 biogenic JGAARM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(Br)o1 ZINC000002135746 194157386 /nfs/dbraw/zinc/15/73/86/194157386.db2.gz UQZJJKNCAYMPCG-UHFFFAOYSA-N -1 0 487.382 3.426 50 0 JGAARM Cc1oc2cc(OCC(=O)NCCCC(=O)[O-])ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000002138963 194157451 /nfs/dbraw/zinc/15/74/51/194157451.db2.gz JVBYXBAFBADJRO-UHFFFAOYSA-N -1 0 467.474 3.290 50 0 biogenic JGAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccccc1 ZINC000002308873 194159527 /nfs/dbraw/zinc/15/95/27/194159527.db2.gz ROYMRAVJTHZLMO-JKALPCAWSA-N -1 0 499.386 3.266 50 0 JGAARM Cc1cccc(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)c1C ZINC000002966791 194184377 /nfs/dbraw/zinc/18/43/77/194184377.db2.gz ITTCTMSUZLGKJA-HXUWFJFHSA-N -1 0 461.591 3.100 50 0 JGAARM O=C(CSc1nc2ccccc2c(=O)n1[N-]C(=O)c1cccs1)NCc1ccccc1 ZINC000002974033 194190021 /nfs/dbraw/zinc/19/00/21/194190021.db2.gz NDBQMCBNWAXCSO-UHFFFAOYSA-N -1 0 450.545 3.250 50 0 JGAARM O=C([O-])c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000003201535 194238380 /nfs/dbraw/zinc/23/83/80/194238380.db2.gz KMYDBOQXPHSEFB-UHFFFAOYSA-N -1 0 468.459 3.265 50 0 JGAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1F ZINC000003336575 194288261 /nfs/dbraw/zinc/28/82/61/194288261.db2.gz DPFFCXAEPWXEFH-UHFFFAOYSA-N -1 0 471.462 3.437 50 0 JGAARM COC(=O)c1cc(OC)c(OC)c(OC)c1[N-]S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000003368321 194304215 /nfs/dbraw/zinc/30/42/15/194304215.db2.gz MEYSDOBPNIZMLP-UHFFFAOYSA-N -1 0 490.328 3.071 50 0 JGAARM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)NCc2cccs2)cc1 ZINC000003431196 194322187 /nfs/dbraw/zinc/32/21/87/194322187.db2.gz WLNRVDSMPCCPOE-UHFFFAOYSA-N -1 0 474.560 3.421 50 0 JGAARM Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)CC2=O)cc1 ZINC000004001751 194368282 /nfs/dbraw/zinc/36/82/82/194368282.db2.gz RHPTXYQLSDCNMH-HXUWFJFHSA-N -1 0 493.589 3.190 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21 ZINC000004176478 194383013 /nfs/dbraw/zinc/38/30/13/194383013.db2.gz BHOPTXQDKWCXCT-GEAYVMQXSA-N -1 0 454.320 3.494 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000009187820 194584196 /nfs/dbraw/zinc/58/41/96/194584196.db2.gz ZURXICUXADZMEF-UHFFFAOYSA-N -1 0 456.867 3.290 50 0 JGAARM CCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(OC)cc3)C(=O)CCC(=O)[O-])C2=O)cc1 ZINC000009411302 194758053 /nfs/dbraw/zinc/75/80/53/194758053.db2.gz OVEMNWCQVKVEKJ-OAQYLSRUSA-N -1 0 468.506 3.010 50 0 JGAARM CCN(CC)S(=O)(=O)c1cccc(-c2nnc3n2N=C(c2ccc(C)cc2)[C@@H](CC(=O)[O-])S3)c1 ZINC000009644680 194850377 /nfs/dbraw/zinc/85/03/77/194850377.db2.gz FRQQOHIUAHORNX-LJQANCHMSA-N -1 0 499.618 3.485 50 0 JGAARM O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009915528 195022870 /nfs/dbraw/zinc/02/28/70/195022870.db2.gz MRANNKZYWXLWAB-UHFFFAOYSA-N -1 0 458.521 3.271 50 0 JGAARM O=C([O-])/C(=C\c1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000012792074 195132963 /nfs/dbraw/zinc/13/29/63/195132963.db2.gz PYFRPWWQBRMQTL-KAMYIIQDSA-N -1 0 458.355 3.157 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC2CCC(C(=O)[O-])CC2)CC1 ZINC000012864302 195160837 /nfs/dbraw/zinc/16/08/37/195160837.db2.gz RYILBHSUHOGUJC-KTLDDFEXSA-N -1 0 481.634 3.172 50 0 biogenic JGAARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCC(C)CC2)cc1 ZINC000021030345 195269626 /nfs/dbraw/zinc/26/96/26/195269626.db2.gz XAYDBGOOPKRFLG-UHFFFAOYSA-N -1 0 461.584 3.492 50 0 JGAARM COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])N(CC(=O)Nc1c(F)c(F)cc(F)c1F)CC2 ZINC000021045935 195271536 /nfs/dbraw/zinc/27/15/36/195271536.db2.gz SEQLINBZBYOZQX-CQSZACIVSA-N -1 0 456.392 3.273 50 0 JGAARM COc1ccc(C(=O)NC[C@H](c2ccco2)N(C)C)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000021903114 195328991 /nfs/dbraw/zinc/32/89/91/195328991.db2.gz NXFLUNYEOMEWCV-LJQANCHMSA-N -1 0 457.552 3.430 50 0 JGAARM CCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(Cl)ccc2OC)CC1 ZINC000058009315 195362084 /nfs/dbraw/zinc/36/20/84/195362084.db2.gz WTHAVCWDFGCKBR-UHFFFAOYSA-N -1 0 467.975 3.380 50 0 JGAARM O=C([O-])C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1 ZINC000062637596 195428789 /nfs/dbraw/zinc/42/87/89/195428789.db2.gz WWAVYPQMIBHHCM-LJQANCHMSA-N -1 0 486.999 3.009 50 0 JGAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)c2cccc(F)c2)cc1S(=O)(=O)NC1CC1 ZINC000095545176 129907085 /nfs/dbraw/zinc/90/70/85/129907085.db2.gz QTIJRKPGAKSNFJ-UHFFFAOYSA-N -1 0 488.497 3.051 50 0 JGAARM CC(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260678 519525696 /nfs/dbraw/zinc/52/56/96/519525696.db2.gz KYDWHADJIIKKQB-UHFFFAOYSA-N -1 0 481.597 3.052 50 0 JGAARM CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)CC1 ZINC000003209726 519580572 /nfs/dbraw/zinc/58/05/72/519580572.db2.gz MATNZMVERJRARW-UHFFFAOYSA-N -1 0 456.351 3.099 50 0 JGAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000033078796 520484877 /nfs/dbraw/zinc/48/48/77/520484877.db2.gz FJDJETRPMPZKAG-UHFFFAOYSA-N -1 0 472.973 3.281 50 0 JGAARM CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000033253523 520584467 /nfs/dbraw/zinc/58/44/67/520584467.db2.gz GWLFPHBKAMZRME-UHFFFAOYSA-N -1 0 468.478 3.243 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000016147410 520800961 /nfs/dbraw/zinc/80/09/61/520800961.db2.gz WHVGMLVDPXARNL-UHFFFAOYSA-N -1 0 488.031 3.008 50 0 JGAARM CCOC(=O)N1CCN([C@@H](c2sc3nc(C)nn3c2[O-])c2cccc(Br)c2)CC1 ZINC000022626957 520957199 /nfs/dbraw/zinc/95/71/99/520957199.db2.gz MTFOGDUCGKPCMJ-OAHLLOKOSA-N -1 0 480.388 3.431 50 0 JGAARM CCOC(=O)N1CCN([C@H](c2sc3nc(C)nn3c2[O-])c2cccc(Br)c2)CC1 ZINC000022626953 520959063 /nfs/dbraw/zinc/95/90/63/520959063.db2.gz MTFOGDUCGKPCMJ-HNNXBMFYSA-N -1 0 480.388 3.431 50 0 JGAARM CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000008626492 521446236 /nfs/dbraw/zinc/44/62/36/521446236.db2.gz XAZYGPCGZHVTHK-UHFFFAOYSA-N -1 0 487.958 3.368 50 0 JGAARM CCC(CC)C(=O)NCc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(C(=O)OC)c1 ZINC000012332039 521495239 /nfs/dbraw/zinc/49/52/39/521495239.db2.gz NLVORRZULZWHDX-UHFFFAOYSA-N -1 0 476.551 3.098 50 0 JGAARM CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000005940467 521519811 /nfs/dbraw/zinc/51/98/11/521519811.db2.gz UBECSOOPKQSWMO-UHFFFAOYSA-N -1 0 457.537 3.263 50 0 JGAARM COc1c2c(cc3c1[C@@H](c1c([O-])n(-c4ccccc4)c(=O)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000020410600 521890649 /nfs/dbraw/zinc/89/06/49/521890649.db2.gz LIZWWWBYVKLUOY-QHCPKHFHSA-N -1 0 499.523 3.009 50 0 biogenic JGAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc2c(cc1Br)C[C@@H](C)N2C(C)=O ZINC000044139557 522285424 /nfs/dbraw/zinc/28/54/24/522285424.db2.gz QRVFHYPOOLUHLW-LLVKDONJSA-N -1 0 467.341 3.334 50 0 JGAARM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000072191521 523229218 /nfs/dbraw/zinc/22/92/18/523229218.db2.gz UDWXJZHLNOIRLJ-HNNXBMFYSA-N -1 0 497.577 3.156 50 0 JGAARM CCn1cc(Br)c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)n1 ZINC000002778893 523309738 /nfs/dbraw/zinc/30/97/38/523309738.db2.gz PUJWTWGTHKMVBI-SECBINFHSA-N -1 0 450.362 3.254 50 0 JGAARM COCCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000033115484 523313738 /nfs/dbraw/zinc/31/37/38/523313738.db2.gz RBJBNSDKUOOPQJ-UHFFFAOYSA-N -1 0 473.414 3.496 50 0 JGAARM CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c12 ZINC000002133038 523743261 /nfs/dbraw/zinc/74/32/61/523743261.db2.gz PXNSDLLOUZIXME-XOBRGWDASA-N -1 0 478.501 3.430 50 0 biogenic JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000016426587 523843682 /nfs/dbraw/zinc/84/36/82/523843682.db2.gz IOJCWGLTPPZJDI-UHFFFAOYSA-N -1 0 489.575 3.428 50 0 JGAARM COc1ccc(CCN2C(=O)CC[C@H](C(=O)[O-])[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000008626903 523944375 /nfs/dbraw/zinc/94/43/75/523944375.db2.gz FNSZNRJQXVTBTA-GAJHUEQPSA-N -1 0 473.522 3.337 50 0 JGAARM COc1ccc(Cl)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(C)c(Cl)c3)c(=O)c1=2 ZINC000022771615 524224519 /nfs/dbraw/zinc/22/45/19/524224519.db2.gz MPLMNLRFZMYJRB-ZWKOTPCHSA-N -1 0 462.293 3.242 50 0 JGAARM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc(-c2ccc(N3CCOCC3)nn2)c1 ZINC000008609785 524252325 /nfs/dbraw/zinc/25/23/25/524252325.db2.gz MFNPCMBHUZKILS-UHFFFAOYSA-N -1 0 460.943 3.443 50 0 JGAARM COc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])NC2=S)cc1 ZINC000033334361 524383739 /nfs/dbraw/zinc/38/37/39/524383739.db2.gz ZWQLXTZDNXGYAC-OQLLNIDSSA-N -1 0 463.309 3.183 50 0 JGAARM Cc1cc(C)cc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4F)c=3c2=O)c1 ZINC000009748219 524411313 /nfs/dbraw/zinc/41/13/13/524411313.db2.gz LHVSDVCSZNSHSR-QZTJIDSGSA-N -1 0 474.290 3.137 50 0 JGAARM Cc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[n-]2)cc1 ZINC000008609598 524509119 /nfs/dbraw/zinc/50/91/19/524509119.db2.gz MJKGMXSZRBWYML-UHFFFAOYSA-N -1 0 477.995 3.281 50 0 JGAARM COc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])ccc2N2CCOCC2)cc1 ZINC000016426145 524627979 /nfs/dbraw/zinc/62/79/79/524627979.db2.gz YABHCZIOYZEIKI-NHCUHLMSSA-N -1 0 479.533 3.390 50 0 JGAARM COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccc(F)cc4)c32)cc1OCC(N)=O ZINC000040283779 525239228 /nfs/dbraw/zinc/23/92/28/525239228.db2.gz LZUYLHNSIJKGNZ-HNNXBMFYSA-N -1 0 453.426 3.311 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCC[C@H]2C)c(C)c1NS(C)(=O)=O ZINC000012447435 525615803 /nfs/dbraw/zinc/61/58/03/525615803.db2.gz ZWZCEEPIIWBSSS-MRXNPFEDSA-N -1 0 479.624 3.490 50 0 JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)n3nc(-c4ccccc4)ccc3=O)cc2)n1 ZINC000044395628 525697104 /nfs/dbraw/zinc/69/71/04/525697104.db2.gz UXZCWXMYUNOPDY-QGZVFWFLSA-N -1 0 490.545 3.009 50 0 JGAARM COc1cccc(COc2ccc(-c3nnc(CCC(=O)NCc4ccccn4)c(=O)[n-]3)cc2)c1 ZINC000034763216 526060827 /nfs/dbraw/zinc/06/08/27/526060827.db2.gz GPHACHUAYAHHMN-UHFFFAOYSA-N -1 0 471.517 3.476 50 0 JGAARM Cc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000016248099 526079651 /nfs/dbraw/zinc/07/96/51/526079651.db2.gz AMLNRKNOLQANQJ-BHJKQYKASA-N -1 0 472.497 3.307 50 0 JGAARM CSc1ccccc1[N-]S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCOCC2)c1 ZINC000033307942 526179957 /nfs/dbraw/zinc/17/99/57/526179957.db2.gz XAKZAUUCOBPMIM-UHFFFAOYSA-N -1 0 492.648 3.302 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1cc2c(cc1Br)OCO2 ZINC000013236247 526304875 /nfs/dbraw/zinc/30/48/75/526304875.db2.gz KCMIEWDPTJLIAS-INIZCTEOSA-N -1 0 460.284 3.154 50 0 JGAARM O=C([O-])c1ccc2c([C@H](C(=O)[O-])[NH+]3CCN(c4ncccn4)CC3)cn(Cc3ccccc3)c2c1 ZINC000036356845 526384619 /nfs/dbraw/zinc/38/46/19/526384619.db2.gz CMWJTVOMSMLFNE-HSZRJFAPSA-N -1 0 471.517 3.126 50 0 JGAARM O=C(c1ccc(Cn2c(=O)c3ccccc3[n-]c2=S)cc1)N1CCN(c2ccccn2)CC1 ZINC000036186912 526685156 /nfs/dbraw/zinc/68/51/56/526685156.db2.gz KCUQSBMAQCOPAA-UHFFFAOYSA-N -1 0 457.559 3.091 50 0 JGAARM O=C(Nc1ccc(F)cc1)c1nnc(C[N-]S(=O)(=O)c2ccccc2C(F)(F)F)s1 ZINC000064991543 527204995 /nfs/dbraw/zinc/20/49/95/527204995.db2.gz YDLGZDJPFUYENB-UHFFFAOYSA-N -1 0 460.434 3.427 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 ZINC000009190943 527257982 /nfs/dbraw/zinc/25/79/82/527257982.db2.gz HZIICSJSIITYSV-MRXNPFEDSA-N -1 0 488.566 3.113 50 0 JGAARM CC[C@@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2C)c(S(=O)(=O)NC(C)(C)C)c1 ZINC000096317905 535464862 /nfs/dbraw/zinc/46/48/62/535464862.db2.gz ISGFXSJJEBJONT-GFCCVEGCSA-N -1 0 466.560 3.280 50 0 JGAARM CC[C@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2C)c(S(=O)(=O)NC(C)(C)C)c1 ZINC000096317906 536112743 /nfs/dbraw/zinc/11/27/43/536112743.db2.gz ISGFXSJJEBJONT-LBPRGKRZSA-N -1 0 466.560 3.280 50 0 JGAARM CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C(=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000000849903 553798051 /nfs/dbraw/zinc/79/80/51/553798051.db2.gz QHGPNFAAHQSQPI-KWMZMRFFSA-N -1 0 453.450 3.247 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)ncn1 ZINC000000945108 553878970 /nfs/dbraw/zinc/87/89/70/553878970.db2.gz SBBZVRUNSMZDTB-UHFFFAOYSA-N -1 0 463.313 3.301 50 0 JGAARM O=C([O-])c1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000000990741 553895155 /nfs/dbraw/zinc/89/51/55/553895155.db2.gz QTIXFMZQTHHLFK-MXXWWZHRSA-N -1 0 452.466 3.216 50 0 JGAARM CCOC(=O)[C@]([N-]c1nnc(SCC)s1)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000002050074 554010134 /nfs/dbraw/zinc/01/01/34/554010134.db2.gz MZBNZUFJOYRKCZ-OAHLLOKOSA-N -1 0 452.455 3.453 50 0 JGAARM COc1cc(/C=C2\NC(=O)[N-]C2=O)cc(I)c1OCc1ccc(F)cc1 ZINC000002084980 554030709 /nfs/dbraw/zinc/03/07/09/554030709.db2.gz NLBSYLXVESLTMS-AUWJEWJLSA-N -1 0 468.222 3.198 50 0 JGAARM COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)[O-])c(C)c12 ZINC000002118939 554054729 /nfs/dbraw/zinc/05/47/29/554054729.db2.gz PMYJPJSUEYMLBY-SFHVURJKSA-N -1 0 455.532 3.464 50 0 biogenic JGAARM CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002133510 554061210 /nfs/dbraw/zinc/06/12/10/554061210.db2.gz SSTKTMCDROXOIL-LHSJRXKWSA-N -1 0 478.501 3.430 50 0 biogenic JGAARM CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002133508 554061213 /nfs/dbraw/zinc/06/12/13/554061213.db2.gz SSTKTMCDROXOIL-SZNDQCEHSA-N -1 0 478.501 3.430 50 0 biogenic JGAARM O=C([O-])CCC(=O)N(CCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000002189060 554084643 /nfs/dbraw/zinc/08/46/43/554084643.db2.gz BISNQUINALZFRG-GOSISDBHSA-N -1 0 473.323 3.017 50 0 JGAARM Cc1c(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCCC4)c(F)c32)c(=O)n(-c2ccccc2)n1C ZINC000002286798 554133441 /nfs/dbraw/zinc/13/34/41/554133441.db2.gz GAZZUUNPZBSNRV-UHFFFAOYSA-N -1 0 480.471 3.365 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc21 ZINC000002319825 554146952 /nfs/dbraw/zinc/14/69/52/554146952.db2.gz LLGYTLXTKQDECH-UHFFFAOYSA-N -1 0 493.944 3.023 50 0 JGAARM O=C([O-])CCCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 ZINC000002344754 554158095 /nfs/dbraw/zinc/15/80/95/554158095.db2.gz CQZOLSNRNSGRIR-UVTDQMKNSA-N -1 0 493.310 3.303 50 0 JGAARM COc1nsnc1[N-]S(=O)(=O)c1ccc(N2C(=S)N=NC2c2ccc3ccccc3n2)cc1 ZINC000002345155 554158357 /nfs/dbraw/zinc/15/83/57/554158357.db2.gz YBGLXLNKZWIXLA-UHFFFAOYSA-N -1 0 497.587 3.432 50 0 JGAARM COc1ccc2[nH]c3c([n-]c(=S)n(CCCCC(=O)N4CCN(c5ccccn5)CC4)c3=O)c2c1 ZINC000002690226 554285771 /nfs/dbraw/zinc/28/57/71/554285771.db2.gz FSCAFNWEQNCYNM-UHFFFAOYSA-N -1 0 492.605 3.463 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)nc(C)n1 ZINC000002767672 554334460 /nfs/dbraw/zinc/33/44/60/554334460.db2.gz LVBDAZSHBCLTSG-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM CN(C)S(=O)(=O)c1cc(C(=O)Nc2ncn(Cc3ccccc3F)n2)c(Cl)cc1Cl ZINC000002793380 554348904 /nfs/dbraw/zinc/34/89/04/554348904.db2.gz XLLKVTCNPCUQOH-UHFFFAOYSA-N -1 0 472.329 3.275 50 0 JGAARM CS(=O)(=O)N1CCC(c2nnc([N-]c3ccn(Cc4c(F)cccc4Cl)n3)s2)CC1 ZINC000002809400 554359377 /nfs/dbraw/zinc/35/93/77/554359377.db2.gz ARJHELZAGABIHB-UHFFFAOYSA-N -1 0 470.983 3.458 50 0 JGAARM COC(=O)c1c2c(sc1N1C(=O)C[C@H](Sc3ncccc3C(=O)[O-])C1=O)C[C@H](C)CC2 ZINC000002889908 554408467 /nfs/dbraw/zinc/40/84/67/554408467.db2.gz UDMTYELSPXZWIB-YGRLFVJLSA-N -1 0 460.533 3.177 50 0 JGAARM COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000002996819 554421923 /nfs/dbraw/zinc/42/19/23/554421923.db2.gz RGIQKTPUUJZIHJ-HDMRQQGGSA-N -1 0 474.513 3.287 50 0 biogenic JGAARM O=C(NCCCN1CCOCC1)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000003051960 554424744 /nfs/dbraw/zinc/42/47/44/554424744.db2.gz LSVWZLGUMMSISX-UHFFFAOYSA-N -1 0 472.998 3.213 50 0 JGAARM CCOC(=O)N1CCN(C(=O)C2CCC(Cn3c(=O)c4ccccc4[n-]c3=S)CC2)CC1 ZINC000004014284 554472284 /nfs/dbraw/zinc/47/22/84/554472284.db2.gz NGQCWZMNIAGKSH-UHFFFAOYSA-N -1 0 458.584 3.166 50 0 JGAARM CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OCC(=O)[O-] ZINC000004083108 554472568 /nfs/dbraw/zinc/47/25/68/554472568.db2.gz NTOARWSMUYYLBT-UHFFFAOYSA-N -1 0 477.315 3.479 50 0 JGAARM CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2C)cc1 ZINC000006599806 554554807 /nfs/dbraw/zinc/55/48/07/554554807.db2.gz JWWJAMUOUDGKDR-QGZVFWFLSA-N -1 0 455.492 3.152 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(-n3cnnn3)cc2)ccc1C ZINC000008826142 554715377 /nfs/dbraw/zinc/71/53/77/554715377.db2.gz BAWJDMZHBRRJMO-UHFFFAOYSA-N -1 0 464.507 3.032 50 0 JGAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)c1 ZINC000008840248 554740017 /nfs/dbraw/zinc/74/00/17/554740017.db2.gz IISPXIDGUKGJTD-UHFFFAOYSA-N -1 0 488.587 3.252 50 0 JGAARM O=C(Nc1ccc2c(c1)OCO2)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000008861449 554758455 /nfs/dbraw/zinc/75/84/55/554758455.db2.gz BKXIWKHAKQVIJE-UHFFFAOYSA-N -1 0 465.487 3.353 50 0 JGAARM CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000008877615 554772934 /nfs/dbraw/zinc/77/29/34/554772934.db2.gz OQXWBQJXLRLGSS-HBMCJLEFSA-N -1 0 466.538 3.146 50 0 biogenic JGAARM CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])nc([O-])n(CCc2ccc(OC)c(OC)c2)c1=O ZINC000008971403 554843962 /nfs/dbraw/zinc/84/39/62/554843962.db2.gz XPKTVUCYAJWAFX-XMMPIXPASA-N -1 0 490.560 3.363 50 0 biogenic JGAARM COc1cc([C@@H](CC(=O)c2cccs2)SC[C@H](NC(C)=O)C(=O)[O-])cc(OC)c1OC ZINC000008989746 554851346 /nfs/dbraw/zinc/85/13/46/554851346.db2.gz RYISNKIURXQYKX-IFXJQAMLSA-N -1 0 467.565 3.411 50 0 JGAARM CC(=O)[C@@H](NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1c(C)cc(C)cc1C)C(C)C ZINC000009116146 554903418 /nfs/dbraw/zinc/90/34/18/554903418.db2.gz OZPYORDLKMGSHW-QFIPXVFZSA-N -1 0 474.579 3.299 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccc(Cl)s2)c1 ZINC000009119536 554910672 /nfs/dbraw/zinc/91/06/72/554910672.db2.gz OQZJWZSJTKVKRF-UHFFFAOYSA-N -1 0 494.060 3.069 50 0 JGAARM COC(=O)C1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000009126624 554920831 /nfs/dbraw/zinc/92/08/31/554920831.db2.gz LHIWPIZUTSPYIZ-UHFFFAOYSA-N -1 0 462.478 3.098 50 0 JGAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccc2c(c1)CCCC2 ZINC000009126877 554921287 /nfs/dbraw/zinc/92/12/87/554921287.db2.gz NWFNQIOHLJHDAU-UHFFFAOYSA-N -1 0 450.582 3.246 50 0 JGAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F ZINC000009129102 554926846 /nfs/dbraw/zinc/92/68/46/554926846.db2.gz ZWNFTIBFECTHFF-FQEVSTJZSA-N -1 0 477.517 3.429 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCn3c4ccccc4sc3=O)cc2)n1 ZINC000009130767 554930910 /nfs/dbraw/zinc/93/09/10/554930910.db2.gz DVBRUPHQUUQRLH-UHFFFAOYSA-N -1 0 483.575 3.299 50 0 JGAARM CSCC[C@@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)[O-] ZINC000009165792 554951001 /nfs/dbraw/zinc/95/10/01/554951001.db2.gz NNHPAXDGGSLXOK-HXUWFJFHSA-N -1 0 455.532 3.394 50 0 JGAARM C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O ZINC000009167196 554951612 /nfs/dbraw/zinc/95/16/12/554951612.db2.gz HYPKUIZPAUKUBT-RUZDIDTESA-N -1 0 452.474 3.046 50 0 JGAARM CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000009170159 554953400 /nfs/dbraw/zinc/95/34/00/554953400.db2.gz AKNIFCHLBIULSW-ZAAXVRCTSA-N -1 0 452.511 3.029 50 0 JGAARM Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)n2)cc1 ZINC000009184868 554957032 /nfs/dbraw/zinc/95/70/32/554957032.db2.gz PNCZJBVXHAUOGU-UHFFFAOYSA-N -1 0 490.545 3.001 50 0 JGAARM O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2-n2cncn2)cc1 ZINC000009203543 554974161 /nfs/dbraw/zinc/97/41/61/554974161.db2.gz SPRWMFAIRYZHNX-UHFFFAOYSA-N -1 0 451.430 3.214 50 0 JGAARM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000009258966 555034236 /nfs/dbraw/zinc/03/42/36/555034236.db2.gz XNXWPZIPKVRDMP-OQLLNIDSSA-N -1 0 460.284 3.046 50 0 JGAARM Cc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1C ZINC000009283957 555056260 /nfs/dbraw/zinc/05/62/60/555056260.db2.gz KAYBWUGLRLNBCC-MRXNPFEDSA-N -1 0 454.508 3.078 50 0 JGAARM NC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(Cl)cc1 ZINC000009349179 555115749 /nfs/dbraw/zinc/11/57/49/555115749.db2.gz OKVAZGWHSPSKBY-INIZCTEOSA-N -1 0 479.971 3.336 50 0 JGAARM O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009378657 555140247 /nfs/dbraw/zinc/14/02/47/555140247.db2.gz IUHDYPKVCWMCOE-UHFFFAOYSA-N -1 0 474.589 3.411 50 0 JGAARM COc1ccc(NC(=O)CSc2nc3n[nH]cc3c(=O)n2-c2ccc(C)cc2)c(OC)c1 ZINC000009490632 555266216 /nfs/dbraw/zinc/26/62/16/555266216.db2.gz QSDMWKPOEIPKIA-UHFFFAOYSA-N -1 0 451.508 3.165 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cccc(-n4cnnn4)c3)ccc2OC)cc1 ZINC000009492197 555271485 /nfs/dbraw/zinc/27/14/85/555271485.db2.gz IYLXRPOJIDMCMG-UHFFFAOYSA-N -1 0 494.533 3.123 50 0 JGAARM CCn1nc(C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)c2ccccc2c1=O ZINC000009493531 555275626 /nfs/dbraw/zinc/27/56/26/555275626.db2.gz VYUGXKIJZDDLJX-UHFFFAOYSA-N -1 0 478.530 3.478 50 0 JGAARM Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009495536 555280256 /nfs/dbraw/zinc/28/02/56/555280256.db2.gz JRAUFQWKSNQRGY-SFTDATJTSA-N -1 0 474.517 3.342 50 0 JGAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)s1)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000009507848 555292900 /nfs/dbraw/zinc/29/29/00/555292900.db2.gz PABRLYJQSJODIA-MGPQQGTHSA-N -1 0 486.999 3.383 50 0 JGAARM CC(=O)c1cc2c(cc1[N-]S(=O)(=O)c1ccc(-n3c(=O)c(C(C)C)c(C)n3C)cc1)OCO2 ZINC000009526088 555319951 /nfs/dbraw/zinc/31/99/51/555319951.db2.gz LVXXETJANGLLFZ-UHFFFAOYSA-N -1 0 471.535 3.340 50 0 JGAARM Cc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000009539468 555330864 /nfs/dbraw/zinc/33/08/64/555330864.db2.gz VDGQOHQUXUGKNV-UHFFFAOYSA-N -1 0 465.380 3.124 50 0 JGAARM CS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3ccccc3C(F)(F)F)cc2)nn1 ZINC000009650578 555361932 /nfs/dbraw/zinc/36/19/32/555361932.db2.gz KBHMPERHLFGKJU-UHFFFAOYSA-N -1 0 457.455 3.367 50 0 JGAARM CCS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3OC)cc2)nn1 ZINC000009650647 555362285 /nfs/dbraw/zinc/36/22/85/555362285.db2.gz SRBARCSZABZFLY-UHFFFAOYSA-N -1 0 461.565 3.363 50 0 JGAARM COc1cc(NC(=O)NC[C@H]2CCCO2)cc2sc([N-]S(=O)(=O)c3ccccc3)nc21 ZINC000013349603 555379986 /nfs/dbraw/zinc/37/99/86/555379986.db2.gz ORYSWXZLSIANET-CQSZACIVSA-N -1 0 462.553 3.406 50 0 JGAARM Cc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c(Cl)c1 ZINC000009674825 555400150 /nfs/dbraw/zinc/40/01/50/555400150.db2.gz SJLMYTSULCVSJZ-SJORKVTESA-N -1 0 476.718 3.343 50 0 JGAARM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000009680226 555407908 /nfs/dbraw/zinc/40/79/08/555407908.db2.gz IGJVLAHQEFMTSZ-UHFFFAOYSA-N -1 0 458.515 3.194 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)cc21 ZINC000009601944 555427419 /nfs/dbraw/zinc/42/74/19/555427419.db2.gz JAIFEKAMRIKNJH-UHFFFAOYSA-N -1 0 457.889 3.475 50 0 JGAARM O=C(NCc1ccccc1Cl)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000009609796 555438709 /nfs/dbraw/zinc/43/87/09/555438709.db2.gz IXLIUQRTVUYCCV-UHFFFAOYSA-N -1 0 456.911 3.240 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000009716602 555450029 /nfs/dbraw/zinc/45/00/29/555450029.db2.gz DZXXSSRBANRLBS-IBGZPJMESA-N -1 0 454.508 3.088 50 0 JGAARM COc1ccc(CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)cc1 ZINC000009789398 555508424 /nfs/dbraw/zinc/50/84/24/555508424.db2.gz QXURNZVHPZIMEY-UHFFFAOYSA-N -1 0 479.508 3.074 50 0 JGAARM CC(=O)NC1C(=O)N=C(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C1[O-] ZINC000009805361 555517311 /nfs/dbraw/zinc/51/73/11/555517311.db2.gz KFBMTTXXXMTDGW-UHFFFAOYSA-N -1 0 470.351 3.202 50 0 JGAARM O=C([O-])c1ccccc1C(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000013579035 555517669 /nfs/dbraw/zinc/51/76/69/555517669.db2.gz AGDMRAXIRDIBST-UHFFFAOYSA-N -1 0 476.441 3.204 50 0 JGAARM COc1ccc2c(C)c(CC(=O)/N=c3\[n-]nc(-c4ccc(Cl)cc4)[nH]3)c(=O)oc2c1OC ZINC000013609138 555532602 /nfs/dbraw/zinc/53/26/02/555532602.db2.gz VHAPQVHJBOZFQS-UHFFFAOYSA-N -1 0 454.870 3.160 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)NCc4cccnc4)cc3s2)cc1 ZINC000013688803 555582170 /nfs/dbraw/zinc/58/21/70/555582170.db2.gz ATZOUIIEJBSGKW-UHFFFAOYSA-N -1 0 454.533 3.431 50 0 JGAARM CC(C)[C@@H](CO)NC(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013731590 555603797 /nfs/dbraw/zinc/60/37/97/555603797.db2.gz AWONJNFMDKILMD-MRXNPFEDSA-N -1 0 453.973 3.497 50 0 JGAARM COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c(OC)c1OC ZINC000020109058 555644631 /nfs/dbraw/zinc/64/46/31/555644631.db2.gz BJQZSXJZCDCNKS-WUXMJOGZSA-N -1 0 484.534 3.264 50 0 JGAARM COc1cccc(N2C(=O)c3ccc(C(=O)Nc4cc(OC)c(OC)cc4C(=O)[O-])cc3C2=O)c1 ZINC000013957541 555661430 /nfs/dbraw/zinc/66/14/30/555661430.db2.gz PMXUXLWTMHNYOB-UHFFFAOYSA-N -1 0 476.441 3.464 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1Cl ZINC000010272524 555666448 /nfs/dbraw/zinc/66/64/48/555666448.db2.gz XDYAUXLPUVBBPG-DLBZAZTESA-N -1 0 481.818 3.299 50 0 JGAARM CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[n-]2)cc1 ZINC000010272746 555666994 /nfs/dbraw/zinc/66/69/94/555666994.db2.gz FLBSEWWYEQDPET-UHFFFAOYSA-N -1 0 479.967 3.386 50 0 JGAARM O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[n-]1)Nc1ccc(F)cc1F ZINC000010272761 555667084 /nfs/dbraw/zinc/66/70/84/555667084.db2.gz SCNHHXVMKSXNMI-UHFFFAOYSA-N -1 0 471.894 3.265 50 0 JGAARM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020265745 555747977 /nfs/dbraw/zinc/74/79/77/555747977.db2.gz SGMTZLABSCQXLH-KYYPIKSYSA-N -1 0 480.908 3.052 50 0 JGAARM COc1ccc2[nH]c3c([n-]c(=S)n(CCC(=O)NCCc4ccc(OC)c(OC)c4)c3=O)c2c1 ZINC000020330325 555775463 /nfs/dbraw/zinc/77/54/63/555775463.db2.gz CSNPQLUDPVTIJU-UHFFFAOYSA-N -1 0 482.562 3.315 50 0 JGAARM Cc1ccc(-c2nc(SCC(=O)N3CCOCC3)c(S(=O)(=O)c3ccccc3)[n-]2)cc1 ZINC000011695916 555802939 /nfs/dbraw/zinc/80/29/39/555802939.db2.gz MVXVTROJZFDPNO-UHFFFAOYSA-N -1 0 457.577 3.169 50 0 JGAARM O=C(c1cncc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000020532755 555803485 /nfs/dbraw/zinc/80/34/85/555803485.db2.gz RZRYXFCWWIMOPR-UHFFFAOYSA-N -1 0 470.982 3.494 50 0 JGAARM C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=O)CSCC(=O)[O-])cc1 ZINC000020572246 555823604 /nfs/dbraw/zinc/82/36/04/555823604.db2.gz QSTUMFNQDWRLQS-CYBMUJFWSA-N -1 0 452.529 3.112 50 0 JGAARM C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=O)CSCC(=O)[O-])cc1 ZINC000020572247 555823676 /nfs/dbraw/zinc/82/36/76/555823676.db2.gz QSTUMFNQDWRLQS-ZDUSSCGKSA-N -1 0 452.529 3.112 50 0 JGAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(C(=O)[C@@H]1CCCO1)CC2 ZINC000011790106 555825631 /nfs/dbraw/zinc/82/56/31/555825631.db2.gz PNDLETAMMKVHEM-KRWDZBQOSA-N -1 0 478.592 3.016 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1cccc(-c2ccno2)c1 ZINC000020574800 555829531 /nfs/dbraw/zinc/82/95/31/555829531.db2.gz DAJXOYHXQUNTBW-UHFFFAOYSA-N -1 0 490.497 3.342 50 0 JGAARM CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(OC)cc3)sc2c1 ZINC000011865907 555841118 /nfs/dbraw/zinc/84/11/18/555841118.db2.gz CJASWCAIWMGGKP-FZKQIMNGSA-N -1 0 463.581 3.243 50 0 JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)cc2)n1 ZINC000012063476 555900989 /nfs/dbraw/zinc/90/09/89/555900989.db2.gz MMDANWIIFHADHF-UHFFFAOYSA-N -1 0 496.936 3.037 50 0 JGAARM COc1cc(/C=c2/sc3nc4c(cc(C)c(C)c4Br)n3c2=O)ccc1OCC(=O)[O-] ZINC000015723259 555958424 /nfs/dbraw/zinc/95/84/24/555958424.db2.gz KJHBBQOZTBNHNA-LZYBPNLTSA-N -1 0 489.347 3.308 50 0 JGAARM CSc1nc(NC(=O)[N-]S(=O)(=O)Oc2ccc(Cl)cc2Cl)nc(-c2cccnc2)n1 ZINC000012368133 555960406 /nfs/dbraw/zinc/96/04/06/555960406.db2.gz WQHQVRWJCFNBME-UHFFFAOYSA-N -1 0 487.350 3.408 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(C)cc5)oc4C)c=3c2=O)cc1OC ZINC000015733675 555979052 /nfs/dbraw/zinc/97/90/52/555979052.db2.gz XGMSSLQRXCXFBZ-NHCUHLMSSA-N -1 0 461.478 3.469 50 0 JGAARM COc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000012532485 556002869 /nfs/dbraw/zinc/00/28/69/556002869.db2.gz MKXUCEYRFUMXBU-OAQYLSRUSA-N -1 0 458.467 3.414 50 0 JGAARM CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(C)=O)c3)[n-]c2=O)cc1 ZINC000023119057 556012868 /nfs/dbraw/zinc/01/28/68/556012868.db2.gz KKXGTUCFRNYWBM-UHFFFAOYSA-N -1 0 471.560 3.099 50 0 JGAARM COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N-]S(=O)(=O)c1sc(=O)[nH]c1C ZINC000012541567 556015603 /nfs/dbraw/zinc/01/56/03/556015603.db2.gz YNWKPGVDBYHKHD-UHFFFAOYSA-N -1 0 489.984 3.008 50 0 JGAARM 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COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000085653438 569714175 /nfs/dbraw/zinc/71/41/75/569714175.db2.gz LFJAJIYAGZXJGF-UHFFFAOYSA-N -1 0 452.492 3.314 50 0 JGAARM O=C(c1cc(Br)c([O-])c(Br)c1)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000095483511 569725174 /nfs/dbraw/zinc/72/51/74/569725174.db2.gz UVQVNIUXTRFGNT-GFCCVEGCSA-N -1 0 464.007 3.338 50 0 JGAARM CC(C)CNS(=O)(=O)c1cc(NC(=O)c2ccccc2F)ccc1Oc1cc(C(=O)[O-])nn1C ZINC000095544402 569726815 /nfs/dbraw/zinc/72/68/15/569726815.db2.gz JFGTWURPBAKZQC-UHFFFAOYSA-N -1 0 490.513 3.236 50 0 JGAARM CCCS(=O)(=O)N1CCc2ccc(NC(=O)C[C@H](CC(=O)[O-])c3cccs3)cc2C1 ZINC000096024604 569731992 /nfs/dbraw/zinc/73/19/92/569731992.db2.gz GFEKJYCGUDIWIX-MRXNPFEDSA-N -1 0 450.582 3.433 50 0 JGAARM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C1=C(N2CCN(C)CC2)C(=O)N(c2ccccc2F)C1=O ZINC000035960881 569736624 /nfs/dbraw/zinc/73/66/24/569736624.db2.gz MGDDHPWJKSPHDE-UHFFFAOYSA-N -1 0 495.942 3.211 50 0 JGAARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C1=C(N2CCOCC2)C(=O)N(c2ccc(C)cc2)C1=O ZINC000035960752 569736659 /nfs/dbraw/zinc/73/66/59/569736659.db2.gz DTKLKUMRIAEMQD-UHFFFAOYSA-N -1 0 478.936 3.465 50 0 JGAARM CCn1nc(C)c(-c2cc(C(=O)N3CCc4nc5cc(-c6ccccc6)[n-]n5c(=O)c4C3)no2)c1C ZINC000097124144 569744247 /nfs/dbraw/zinc/74/42/47/569744247.db2.gz CRNBYLVTAAGHCD-UHFFFAOYSA-N -1 0 483.532 3.376 50 0 JGAARM COc1ccccc1-c1noc(CCC(=O)N2CCc3c(nc4cc(-c5ccccc5)[n-]n4c3=O)C2)n1 ZINC000097942027 569746070 /nfs/dbraw/zinc/74/60/70/569746070.db2.gz UJSRAWCLHADOTG-UHFFFAOYSA-N -1 0 496.527 3.266 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(F)cc3F)c(=O)c1=2)Nc1ccc(Cl)cc1Cl ZINC000100032973 569751657 /nfs/dbraw/zinc/75/16/57/569751657.db2.gz VMSKQADEBYZSIS-CVEARBPZSA-N -1 0 454.220 3.204 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4F)c=3c2=O)cc1Cl ZINC000100036774 569751742 /nfs/dbraw/zinc/75/17/42/569751742.db2.gz WEKSTXHKDAKTAB-SJORKVTESA-N -1 0 494.708 3.482 50 0 JGAARM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(CCOc3ccc(Cl)cc3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036352664 569771346 /nfs/dbraw/zinc/77/13/46/569771346.db2.gz LWAMFDCCIPTHBK-JOCHJYFZSA-N -1 0 471.941 3.352 50 0 JGAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(F)cc21 ZINC000036359600 569772415 /nfs/dbraw/zinc/77/24/15/569772415.db2.gz AHPCSMQHMHMIQD-HSZRJFAPSA-N -1 0 489.931 3.341 50 0 JGAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3ccccc3)CC2)c2ccc(Br)cc21 ZINC000036365945 569772942 /nfs/dbraw/zinc/77/29/42/569772942.db2.gz BFBDROAAEFURFN-JOCHJYFZSA-N -1 0 486.366 3.432 50 0 JGAARM CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)[O-] ZINC000036368084 569773129 /nfs/dbraw/zinc/77/31/29/569773129.db2.gz ZNZHLTOTLDWWGW-LGFOXYBMSA-N -1 0 490.641 3.271 50 0 biogenic JGAARM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(C/C=C/c3ccccc3)CC1)cn2CC(=O)[O-] ZINC000036370043 569773367 /nfs/dbraw/zinc/77/33/67/569773367.db2.gz IUQKGSUMZZAQBW-AAHGLTIQSA-N -1 0 463.534 3.191 50 0 biogenic JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)NC2=NC(=O)c3ccccc32)c1 ZINC000036396018 569774973 /nfs/dbraw/zinc/77/49/73/569774973.db2.gz JNDVBEBJSZLLFW-UHFFFAOYSA-N -1 0 469.906 3.480 50 0 JGAARM Cc1ccc(Cl)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000101166545 569785676 /nfs/dbraw/zinc/78/56/76/569785676.db2.gz WYYXNWXNHNQWST-IRXDYDNUSA-N -1 0 476.718 3.343 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(Cl)c5)c(=O)c3=4)n2)cc1OC ZINC000101261209 569788226 /nfs/dbraw/zinc/78/82/26/569788226.db2.gz BYZZEYIZPGGQMZ-MOPGFXCFSA-N -1 0 482.884 3.291 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101261191 569788257 /nfs/dbraw/zinc/78/82/57/569788257.db2.gz VUUJNOSMWGMYLH-UXHICEINSA-N -1 0 480.456 3.085 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(Cl)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262505 569788308 /nfs/dbraw/zinc/78/83/08/569788308.db2.gz DYXNZCPLRKOEIZ-MSOLQXFVSA-N -1 0 486.847 3.040 50 0 JGAARM CC(C)Oc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)n2)cc1 ZINC000101271008 569788630 /nfs/dbraw/zinc/78/86/30/569788630.db2.gz AOILCJPTXDJCMR-RBUKOAKNSA-N -1 0 450.430 3.156 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccccc1Cl ZINC000101387522 569795630 /nfs/dbraw/zinc/79/56/30/569795630.db2.gz ANASJFSJIITXGT-JKSUJKDBSA-N -1 0 462.691 3.034 50 0 JGAARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@@H]1c1ccc(Br)cc1 ZINC000101495005 569800074 /nfs/dbraw/zinc/80/00/74/569800074.db2.gz PSBAKCBJJZAPOR-CYBMUJFWSA-N -1 0 451.346 3.009 50 0 JGAARM COc1ccc(NC(=O)c2cnn3c2N=C(C(=O)[O-])C[C@@H]3c2ccc(F)cc2F)cc1OC ZINC000101835648 569805785 /nfs/dbraw/zinc/80/57/85/569805785.db2.gz AKEPXTCXWOGSIZ-QGZVFWFLSA-N -1 0 456.405 3.414 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(SC)c5)c(=O)c3=4)n2)cc1OC ZINC000101892793 569807450 /nfs/dbraw/zinc/80/74/50/569807450.db2.gz LNWKSTQBJOVJHF-UXHICEINSA-N -1 0 494.533 3.359 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(SC)c5)c(=O)c3=4)n2)cc1OC ZINC000101892784 569807452 /nfs/dbraw/zinc/80/74/52/569807452.db2.gz LNWKSTQBJOVJHF-VQTJNVASSA-N -1 0 494.533 3.359 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)c=3c2=O)cc1OC ZINC000101893151 569807461 /nfs/dbraw/zinc/80/74/61/569807461.db2.gz NCYGJBKTCHXCML-NHCUHLMSSA-N -1 0 492.492 3.034 50 0 JGAARM CC(C)Oc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1 ZINC000101893515 569807684 /nfs/dbraw/zinc/80/76/84/569807684.db2.gz UROFMWLZYDADOX-MOPGFXCFSA-N -1 0 450.430 3.156 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1 ZINC000102289664 569812060 /nfs/dbraw/zinc/81/20/60/569812060.db2.gz LRDMAPLTMKJPCC-OALUTQOASA-N -1 0 458.536 3.180 50 0 JGAARM O=S(=O)([N-]c1nc2ccccc2nc1NCc1ccc(N2CCOCC2)nc1)c1ccccc1 ZINC000039936085 569812378 /nfs/dbraw/zinc/81/23/78/569812378.db2.gz DSIQGCGTTCTULE-UHFFFAOYSA-N -1 0 476.562 3.274 50 0 JGAARM Cn1c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(Oc3ccccc3)cc2n(C)c(=O)c1=O ZINC000102512922 569813725 /nfs/dbraw/zinc/81/37/25/569813725.db2.gz QDTZCYJYURGYTP-UHFFFAOYSA-N -1 0 471.922 3.484 50 0 JGAARM Cc1cc(N2C[C@H](C(=O)Nc3cccc(Cn4[n-]c(=O)ccc4=O)c3)CC2=O)ccc1Br ZINC000040152455 569820210 /nfs/dbraw/zinc/82/02/10/569820210.db2.gz KBGCBVBOAHJVMF-MRXNPFEDSA-N -1 0 497.349 3.060 50 0 JGAARM COC(=O)c1ccc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccc(OC)cc4OC)c32)cc1 ZINC000049543215 569848474 /nfs/dbraw/zinc/84/84/74/569848474.db2.gz NYVPAQWAZXGZPQ-INIZCTEOSA-N -1 0 450.447 3.453 50 0 biogenic JGAARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 ZINC000105959034 569853567 /nfs/dbraw/zinc/85/35/67/569853567.db2.gz PFRCNSAZEWWNRL-XDHOZWIPSA-N -1 0 451.460 3.098 50 0 JGAARM CC(C)(C)OC(=O)N=C(N)N(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])C(=O)OC(C)(C)C ZINC000113889811 569862246 /nfs/dbraw/zinc/86/22/46/569862246.db2.gz DJIMINUZVZUBRO-ZDUSSCGKSA-N -1 0 474.555 3.441 50 0 JGAARM O=C([O-])CC1(CNC(=O)[C@H]2CC[C@H](Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CCCCC1 ZINC000238950453 570048238 /nfs/dbraw/zinc/04/82/38/570048238.db2.gz YBFSEPZRENBGGT-IYARVYRRSA-N -1 0 455.555 3.450 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)CC1 ZINC000252693356 570094560 /nfs/dbraw/zinc/09/45/60/570094560.db2.gz CVOFDPZGYMOTGP-QQXKLLMISA-N -1 0 469.623 3.074 50 0 JGAARM COC(=O)C[C@H](c1cccnc1)c1c([O-])c([C@H]2OCc3cnc(C)c(O)c32)cc(C(C)=O)c1O ZINC000253413146 570098108 /nfs/dbraw/zinc/09/81/08/570098108.db2.gz TXYDSBFNGBTSSP-CRICUBBOSA-N -1 0 464.474 3.419 50 0 JGAARM COc1cc([C@H](CC(=O)NCCc2ccc(F)cc2)c2c([O-])cc(C)oc2=O)cc2c1OCO2 ZINC000253471696 570099449 /nfs/dbraw/zinc/09/94/49/570099449.db2.gz XPUIIQMBBYSGNF-SFHVURJKSA-N -1 0 469.465 3.411 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000253609704 570104603 /nfs/dbraw/zinc/10/46/03/570104603.db2.gz AWDRATDZQPNJFN-SXJLXDQZSA-N -1 0 499.714 3.397 50 0 JGAARM COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])CC1 ZINC000000627365 193860956 /nfs/dbraw/zinc/86/09/56/193860956.db2.gz GHNUGBRXHLTMCU-MOPGFXCFSA-N -1 0 465.550 3.487 50 0 JGAARM COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1 ZINC000000627359 193860996 /nfs/dbraw/zinc/86/09/96/193860996.db2.gz GHNUGBRXHLTMCU-RBUKOAKNSA-N -1 0 465.550 3.487 50 0 JGAARM Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc12 ZINC000001737629 194132815 /nfs/dbraw/zinc/13/28/15/194132815.db2.gz SBXLECZGZDQSCI-UHFFFAOYSA-N -1 0 471.516 3.376 50 0 JGAARM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(F)c(F)c1 ZINC000002376978 194160418 /nfs/dbraw/zinc/16/04/18/194160418.db2.gz JJZIRCNCBBTCIO-UHFFFAOYSA-N -1 0 454.505 3.349 50 0 JGAARM COc1cc([C@H]2[C@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc(Br)c1O ZINC000002455965 194161287 /nfs/dbraw/zinc/16/12/87/194161287.db2.gz GNWIGQNBLCWGST-SJORKVTESA-N -1 0 466.284 3.176 50 0 JGAARM Cc1ccc(C)c(N2CCN(C(=O)CC[C@@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)c1 ZINC000002966785 194184429 /nfs/dbraw/zinc/18/44/29/194184429.db2.gz BSDYWNORRVVMCE-FQEVSTJZSA-N -1 0 461.591 3.100 50 0 JGAARM Cc1cccc(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)C[C@@H]2C)c1 ZINC000002966793 194184463 /nfs/dbraw/zinc/18/44/63/194184463.db2.gz FTMPTGJZCNRJMY-LAUBAEHRSA-N -1 0 461.591 3.180 50 0 JGAARM O=C(C[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000002966985 194184829 /nfs/dbraw/zinc/18/48/29/194184829.db2.gz SRULJOPHMNLTJG-SFHVURJKSA-N -1 0 487.507 3.112 50 0 JGAARM O=C(CCCCCn1c(=O)c2cc(Br)ccc2[n-]c1=S)NC[C@H]1CCCO1 ZINC000002973907 194190072 /nfs/dbraw/zinc/19/00/72/194190072.db2.gz KQACLSCLTCVQGA-CQSZACIVSA-N -1 0 454.390 3.303 50 0 JGAARM Cc1c(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000003260426 194254797 /nfs/dbraw/zinc/25/47/97/194254797.db2.gz YRDMIAZUKWPKIR-UHFFFAOYSA-N -1 0 456.307 3.290 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)cc2)nc(C)n1 ZINC000003328060 194284103 /nfs/dbraw/zinc/28/41/03/194284103.db2.gz VBWVBFGSFLPQAL-QFIPXVFZSA-N -1 0 481.578 3.287 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 ZINC000003374896 194307175 /nfs/dbraw/zinc/30/71/75/194307175.db2.gz MMBNNMRKTZXNNE-UHFFFAOYSA-N -1 0 479.514 3.121 50 0 JGAARM C[C@H](OC(=O)c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)c(Cl)cc1Cl)C(N)=O ZINC000003363891 194302051 /nfs/dbraw/zinc/30/20/51/194302051.db2.gz QVZDIUPDFXVCOJ-QMMMGPOBSA-N -1 0 451.715 3.478 50 0 JGAARM O=C([O-])c1cc(I)c(I)cc1I ZINC000004086461 194376272 /nfs/dbraw/zinc/37/62/72/194376272.db2.gz OKIYNVQMLZHZJQ-UHFFFAOYSA-N -1 0 499.811 3.199 50 0 JGAARM C[C@H](NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2c(c1)OCO2 ZINC000004647267 194393254 /nfs/dbraw/zinc/39/32/54/194393254.db2.gz HHJZRSNUMOMDJY-ZDUSSCGKSA-N -1 0 457.537 3.054 50 0 JGAARM Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)cc(=O)c2c1 ZINC000008606755 194469329 /nfs/dbraw/zinc/46/93/29/194469329.db2.gz IMBGSMJWWZMPJW-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM CCCCOc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])CCCC1 ZINC000009041703 194508752 /nfs/dbraw/zinc/50/87/52/194508752.db2.gz CFWDJJGYLRUXCE-QWFCFKBJSA-N -1 0 460.596 3.309 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1nn(-c2cccc(Cl)c2)ccc1=O ZINC000009130377 194560647 /nfs/dbraw/zinc/56/06/47/194560647.db2.gz MVKKJGILNNJBQD-UHFFFAOYSA-N -1 0 487.950 3.396 50 0 JGAARM Cc1ccc(Cl)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000009674790 194881489 /nfs/dbraw/zinc/88/14/89/194881489.db2.gz WYYXNWXNHNQWST-SJORKVTESA-N -1 0 476.718 3.343 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)NC[C@@H]3CCCO3)nc2c1 ZINC000009915514 195022856 /nfs/dbraw/zinc/02/28/56/195022856.db2.gz PJYDLPMPFRFYHI-AWEZNQCLSA-N -1 0 477.564 3.025 50 0 JGAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000012631068 195063126 /nfs/dbraw/zinc/06/31/26/195063126.db2.gz SLHOCDVAMMIDHJ-ZDUSSCGKSA-N -1 0 474.516 3.462 50 0 JGAARM O=C([O-])C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1 ZINC000062637598 195428967 /nfs/dbraw/zinc/42/89/67/195428967.db2.gz WWAVYPQMIBHHCM-IBGZPJMESA-N -1 0 486.999 3.009 50 0 JGAARM COc1cc(-c2nc(=O)c(CCC(=O)NCc3ccncc3)n[n-]2)ccc1OCc1cccc(F)c1 ZINC000096281924 130029315 /nfs/dbraw/zinc/02/93/15/130029315.db2.gz MVBQOJLLAYGJJF-UHFFFAOYSA-N -1 0 489.507 3.203 50 0 JGAARM CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)CC1 ZINC000012381257 518560725 /nfs/dbraw/zinc/56/07/25/518560725.db2.gz LWMFZLWAXWEFJI-UHFFFAOYSA-N -1 0 450.586 3.167 50 0 JGAARM CC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260764 518590250 /nfs/dbraw/zinc/59/02/50/518590250.db2.gz LRWMHFIXKLBEHY-UHFFFAOYSA-N -1 0 481.597 3.052 50 0 JGAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3nnc(-c4cccc(Br)c4)n3n2)cc1 ZINC000033277248 519731932 /nfs/dbraw/zinc/73/19/32/519731932.db2.gz XXSGGWVOMDXOMV-UHFFFAOYSA-N -1 0 487.339 3.313 50 0 JGAARM CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])CC1 ZINC000033253522 520585231 /nfs/dbraw/zinc/58/52/31/520585231.db2.gz QISQJOLFGBJZLM-UHFFFAOYSA-N -1 0 464.515 3.413 50 0 JGAARM CCOc1cc(/C=c2\sc3nc4c(cccc4C)n3c2=O)c(Br)cc1OCC(=O)[O-] ZINC000016193471 520648851 /nfs/dbraw/zinc/64/88/51/520648851.db2.gz QNOQFAJMPSSQIO-IUXPMGMMSA-N -1 0 489.347 3.390 50 0 JGAARM CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)CC1 ZINC000016448526 520948732 /nfs/dbraw/zinc/94/87/32/520948732.db2.gz RLXBNPDEMHMBIE-UHFFFAOYSA-N -1 0 465.959 3.364 50 0 JGAARM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])C1 ZINC000033253413 521302710 /nfs/dbraw/zinc/30/27/10/521302710.db2.gz ZTDKDUVIZOMQAY-HNNXBMFYSA-N -1 0 464.515 3.413 50 0 JGAARM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])C1 ZINC000033253405 521303244 /nfs/dbraw/zinc/30/32/44/521303244.db2.gz HDYPWJVCHCLCCO-AWEZNQCLSA-N -1 0 450.488 3.104 50 0 JGAARM CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c12 ZINC000002137970 521347681 /nfs/dbraw/zinc/34/76/81/521347681.db2.gz SVQMTLWGUWEXGN-HXUWFJFHSA-N -1 0 478.501 3.432 50 0 biogenic JGAARM CCCCn1nc(C(=O)Nc2ccc(OC)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)ccc1=O ZINC000023158020 521394983 /nfs/dbraw/zinc/39/49/83/521394983.db2.gz CNDSOJZCYWUTCZ-UHFFFAOYSA-N -1 0 474.514 3.244 50 0 JGAARM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CC2)n1 ZINC000064946932 521553145 /nfs/dbraw/zinc/55/31/45/521553145.db2.gz APDARPWBEYELAU-UHFFFAOYSA-N -1 0 456.480 3.103 50 0 JGAARM CNC(=O)c1ccc(-c2nc3cc([N-]S(=O)(=O)c4cc(OC)ccc4OC)ccc3n2C)cc1 ZINC000033276992 521796725 /nfs/dbraw/zinc/79/67/25/521796725.db2.gz BRLNYTKNQKIESU-UHFFFAOYSA-N -1 0 480.546 3.418 50 0 JGAARM COC(=O)c1cc(OC)c(OC)cc1NC(=O)C[C@H](CC(=O)[O-])c1cc(OC)c(OC)c(OC)c1 ZINC000008618170 521898373 /nfs/dbraw/zinc/89/83/73/521898373.db2.gz JWRJNICDJSCKRS-CQSZACIVSA-N -1 0 491.493 3.103 50 0 JGAARM COc1cc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[n-]2)ccc1OCc1ccccc1 ZINC000034766038 521908512 /nfs/dbraw/zinc/90/85/12/521908512.db2.gz KUOIVXMJAYSDSJ-UHFFFAOYSA-N -1 0 471.517 3.476 50 0 JGAARM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cc(C)ccc4OC)c(Cl)cc32)no1 ZINC000065022520 522295494 /nfs/dbraw/zinc/29/54/94/522295494.db2.gz MWBAZDDYPMPXDQ-UHFFFAOYSA-N -1 0 492.941 3.329 50 0 JGAARM COc1cc(NC(=O)c2ccccc2)c(OC)cc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000012508136 522757553 /nfs/dbraw/zinc/75/75/53/522757553.db2.gz ZBHZKXSSMBYFSK-UHFFFAOYSA-N -1 0 469.475 3.191 50 0 JGAARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1ccc(F)cc1C ZINC000033123232 523076901 /nfs/dbraw/zinc/07/69/01/523076901.db2.gz BPKIUNXSJZTPMQ-UHFFFAOYSA-N -1 0 472.498 3.488 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CCC2)n1 ZINC000064946972 523843450 /nfs/dbraw/zinc/84/34/50/523843450.db2.gz BBXSVTPDHGGJRS-UHFFFAOYSA-N -1 0 470.507 3.411 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CC2)n1 ZINC000064946937 523844772 /nfs/dbraw/zinc/84/47/72/523844772.db2.gz DJQQTWJIEBOGJK-UHFFFAOYSA-N -1 0 456.480 3.021 50 0 JGAARM COCCOC(=O)C1=C(C)N(c2ccc(CC(=O)[O-])cc2)C(=O)N[C@H]1c1ccc(F)cc1F ZINC000040152335 523967838 /nfs/dbraw/zinc/96/78/38/523967838.db2.gz WAAJBPRRXGMSHE-NRFANRHFSA-N -1 0 460.433 3.326 50 0 JGAARM Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc(NS(C)(=O)=O)ccc4n3)CC2)c1 ZINC000032985193 524128330 /nfs/dbraw/zinc/12/83/30/524128330.db2.gz BKDCCTQTSNLJIJ-UHFFFAOYSA-N -1 0 454.552 3.248 50 0 JGAARM Cc1cc(C)cc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4F)c=3c2=O)c1 ZINC000009748217 524411742 /nfs/dbraw/zinc/41/17/42/524411742.db2.gz LHVSDVCSZNSHSR-MSOLQXFVSA-N -1 0 474.290 3.137 50 0 JGAARM Cc1cc(C)cc(Nc2nc(-c3c(N)n(Cc4ccccc4)c(=O)n(CC(=O)[O-])c3=O)cs2)c1 ZINC000008721035 524438719 /nfs/dbraw/zinc/43/87/19/524438719.db2.gz PGESSKOIEMDPHI-UHFFFAOYSA-N -1 0 477.546 3.209 50 0 JGAARM Cc1cccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2)c1C ZINC000005941973 524551453 /nfs/dbraw/zinc/55/14/53/524551453.db2.gz MVLKKQYYFPMKGX-UHFFFAOYSA-N -1 0 482.635 3.413 50 0 JGAARM COc1ccc(NC(=O)[C@@H](C)NC(=O)C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000022530010 524583258 /nfs/dbraw/zinc/58/32/58/524583258.db2.gz IKSIFEOIXLSUSH-CYBMUJFWSA-N -1 0 451.520 3.124 50 0 JGAARM COc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[n-]1 ZINC000012415081 524600494 /nfs/dbraw/zinc/60/04/94/524600494.db2.gz RQCSUZJCJTXUJT-UHFFFAOYSA-N -1 0 499.492 3.361 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]C(=O)C2=C(O)N(c3nc4ccccc4s3)N[C@H]2C(F)(F)F)cc1 ZINC000002298805 525560832 /nfs/dbraw/zinc/56/08/32/525560832.db2.gz WUWJLBCTTHGHGP-OAHLLOKOSA-N -1 0 484.481 3.135 50 0 JGAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCO4)[n-]c2=O)cc1Cl ZINC000012414586 525632325 /nfs/dbraw/zinc/63/23/25/525632325.db2.gz DKFLETZMVVFBEE-UHFFFAOYSA-N -1 0 493.950 3.024 50 0 JGAARM C[C@@H](Sc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000022820569 525988399 /nfs/dbraw/zinc/98/83/99/525988399.db2.gz HHEOQRCLKDODIK-CQSZACIVSA-N -1 0 499.570 3.404 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCCC3)CC2)ccc1NC(=O)c1ccccc1F ZINC000045967658 526349229 /nfs/dbraw/zinc/34/92/29/526349229.db2.gz VKNCMKOMMXFYEX-UHFFFAOYSA-N -1 0 482.556 3.301 50 0 JGAARM O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000016830287 526993092 /nfs/dbraw/zinc/99/30/92/526993092.db2.gz UBRATGABLIAXPH-OAQYLSRUSA-N -1 0 471.604 3.352 50 0 JGAARM O=C1[N-]C(=O)[C@@]2(Cc3ccccc3N3CCSC[C@H]32)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000036056352 527053237 /nfs/dbraw/zinc/05/32/37/527053237.db2.gz PJHMEWJFFJBAJX-UWJYYQICSA-N -1 0 461.465 3.453 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(I)cc1 ZINC000020488168 527257527 /nfs/dbraw/zinc/25/75/27/527257527.db2.gz GPLAHDJYQGVYLJ-UHFFFAOYSA-N -1 0 480.287 3.134 50 0 JGAARM O=C(Cc1csc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1)NCCc1ccc(O)cc1 ZINC000012324116 527337955 /nfs/dbraw/zinc/33/79/55/527337955.db2.gz XRGJTIZNCFAAFW-UHFFFAOYSA-N -1 0 451.957 3.204 50 0 JGAARM O=C(Cn1c(=O)oc2ccc(Cl)cc21)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000008843672 527353533 /nfs/dbraw/zinc/35/35/33/527353533.db2.gz MIDJCILHVSNFLO-UHFFFAOYSA-N -1 0 464.912 3.144 50 0 JGAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1 ZINC000027533951 527648131 /nfs/dbraw/zinc/64/81/31/527648131.db2.gz PUXSNONJZRRJTR-RTYFKUQISA-N -1 0 473.279 3.218 50 0 JGAARM CC[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 ZINC000096493318 535742260 /nfs/dbraw/zinc/74/22/60/535742260.db2.gz QNLGVOLUCUCUEH-UHFFFAOYSA-N -1 0 476.505 3.154 50 0 JGAARM COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)[O-])c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000096113676 536888357 /nfs/dbraw/zinc/88/83/57/536888357.db2.gz UWYBANXPZJSFDR-SFHVURJKSA-N -1 0 470.522 3.140 50 0 biogenic JGAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 ZINC000000672640 553746246 /nfs/dbraw/zinc/74/62/46/553746246.db2.gz RMZPFFPYBLSEHM-UHFFFAOYSA-N -1 0 477.336 3.445 50 0 JGAARM Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc12 ZINC000000935677 553873156 /nfs/dbraw/zinc/87/31/56/553873156.db2.gz FUGOVEHJISQMOF-OAHLLOKOSA-N -1 0 480.502 3.098 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CC[C@H]3COc4ccccc4O3)cc2)n1 ZINC000001060916 553902750 /nfs/dbraw/zinc/90/27/50/553902750.db2.gz ILHSURHXJGDGFF-SFHVURJKSA-N -1 0 468.535 3.453 50 0 JGAARM COc1ccc2c(C)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)[O-])c(=O)oc2c1OC ZINC000002114410 554052517 /nfs/dbraw/zinc/05/25/17/554052517.db2.gz BZEYYSIVKQTBRA-QGZVFWFLSA-N -1 0 459.882 3.127 50 0 biogenic JGAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)occ3C(C)(C)C ZINC000002120266 554055363 /nfs/dbraw/zinc/05/53/63/554055363.db2.gz YWUUJTWQUKBWTL-QFIPXVFZSA-N -1 0 470.522 3.029 50 0 biogenic JGAARM Cc1cc(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000002123418 554057125 /nfs/dbraw/zinc/05/71/25/554057125.db2.gz QZAXRSTZJDCHEB-IBGZPJMESA-N -1 0 467.543 3.472 50 0 biogenic JGAARM Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)c(C)c(=O)oc2c1 ZINC000002126939 554058609 /nfs/dbraw/zinc/05/86/09/554058609.db2.gz UKCPAGVGBCCKEI-IBGZPJMESA-N -1 0 464.474 3.096 50 0 biogenic JGAARM C[C@H](Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002129311 554059602 /nfs/dbraw/zinc/05/96/02/554059602.db2.gz KNPWQDOOEQHNJO-LFVRLGFBSA-N -1 0 490.512 3.438 50 0 biogenic JGAARM Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2oc1=O ZINC000002130338 554059890 /nfs/dbraw/zinc/05/98/90/554059890.db2.gz YJAXREVEYXNNRU-BTYIYWSLSA-N -1 0 478.501 3.485 50 0 biogenic JGAARM Cc1c(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002131251 554060255 /nfs/dbraw/zinc/06/02/55/554060255.db2.gz QDRDQVQELXPBPP-JLCFBVMHSA-N -1 0 490.512 3.356 50 0 biogenic JGAARM Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(Cl)cc12 ZINC000002137669 554062572 /nfs/dbraw/zinc/06/25/72/554062572.db2.gz YQMNGSBOQZDYSX-SFHVURJKSA-N -1 0 470.865 3.133 50 0 biogenic JGAARM CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000002146187 554066681 /nfs/dbraw/zinc/06/66/81/554066681.db2.gz MWEXAVJQTUQDAF-UHFFFAOYSA-N -1 0 473.942 3.310 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1 ZINC000002146661 554066711 /nfs/dbraw/zinc/06/67/11/554066711.db2.gz LBMHQPSKMIUMEV-QFIPXVFZSA-N -1 0 460.486 3.344 50 0 biogenic JGAARM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000002178464 554078570 /nfs/dbraw/zinc/07/85/70/554078570.db2.gz SOBQDWLROZXWSA-HIPMGEKLSA-N -1 0 474.466 3.361 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(C)cc3)cc2)ncn1 ZINC000002196208 554089607 /nfs/dbraw/zinc/08/96/07/554089607.db2.gz PKTIZEOEIIBUBF-KPKJPENVSA-N -1 0 483.575 3.121 50 0 JGAARM CCOC(=O)[C@@](O)(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1)C(F)(F)F ZINC000002260770 554121879 /nfs/dbraw/zinc/12/18/79/554121879.db2.gz DNWJTMKOXPGBEV-IBGZPJMESA-N -1 0 474.457 3.127 50 0 JGAARM CCOC(=O)c1ccc([N-][C@](NS(=O)(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1 ZINC000002314748 554145045 /nfs/dbraw/zinc/14/50/45/554145045.db2.gz YFPFVJYTBYSCSY-IBGZPJMESA-N -1 0 474.457 3.075 50 0 JGAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 ZINC000002316292 554145642 /nfs/dbraw/zinc/14/56/42/554145642.db2.gz IIPNUFAFEWHVER-UHFFFAOYSA-N -1 0 477.955 3.066 50 0 JGAARM CN1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000002363040 554166505 /nfs/dbraw/zinc/16/65/05/554166505.db2.gz GWGZNNMPAIDZTQ-UHFFFAOYSA-N -1 0 468.402 3.006 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(C)cc3)cc2)nn1 ZINC000002394421 554181410 /nfs/dbraw/zinc/18/14/10/554181410.db2.gz NGBXGOIXRHQJAU-NTUHNPAUSA-N -1 0 483.575 3.121 50 0 aggregator JGAARM Cc1cc(S(=O)(=O)[N-]c2nc(CN3CCOCC3)nc3sc4c(c32)CCC4)ccc1F ZINC000002659768 554273782 /nfs/dbraw/zinc/27/37/82/554273782.db2.gz POPQZAZLTYINPS-UHFFFAOYSA-N -1 0 462.572 3.261 50 0 JGAARM O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1[N-]C(=O)c1ccccn1)Nc1ccc(Cl)cc1 ZINC000002727929 554313421 /nfs/dbraw/zinc/31/34/21/554313421.db2.gz BMKPOULKEYSXAR-LJQANCHMSA-N -1 0 479.949 3.411 50 0 JGAARM Cc1c(Br)c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)nn1C ZINC000002777540 554340424 /nfs/dbraw/zinc/34/04/24/554340424.db2.gz VMWQZDOZGQDEOG-MRVPVSSYSA-N -1 0 450.362 3.080 50 0 JGAARM COc1ccc(NC(=O)[C@H](NC(N)=O)C(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000006260135 554523235 /nfs/dbraw/zinc/52/32/35/554523235.db2.gz OBVGMDVGIQMXRH-QGZVFWFLSA-N -1 0 489.381 3.434 50 0 JGAARM O=C([O-])COc1ccccc1[C@@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1ccccc1 ZINC000006576825 554552089 /nfs/dbraw/zinc/55/20/89/554552089.db2.gz LJPHILJUFXPTNI-YTFSRNRJSA-N -1 0 462.433 3.340 50 0 JGAARM COc1ccc(N2C(=O)C(=Cc3cc(OC)c(OCC(=O)[O-])cc3Br)NC2=S)cc1 ZINC000008399613 554575009 /nfs/dbraw/zinc/57/50/09/554575009.db2.gz KRHZDYVISMAFSW-CHHVJCJISA-N -1 0 493.335 3.192 50 0 JGAARM COc1ccc([C@@H](CC(=O)[O-])NC(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)cc1OC ZINC000008765202 554665787 /nfs/dbraw/zinc/66/57/87/554665787.db2.gz VDQHEOMZGCDBSR-GOSISDBHSA-N -1 0 469.490 3.397 50 0 biogenic JGAARM CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)C(=O)[O-] ZINC000008791582 554684699 /nfs/dbraw/zinc/68/46/99/554684699.db2.gz KEQLWLZWXJSHBK-QUCCMNQESA-N -1 0 489.613 3.076 50 0 biogenic JGAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)cc1 ZINC000008826191 554715365 /nfs/dbraw/zinc/71/53/65/554715365.db2.gz IKKBWBILKCCFCH-UHFFFAOYSA-N -1 0 491.591 3.041 50 0 JGAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(-c4cccc(C)c4)ccc3=O)cc2)c1C ZINC000008845871 554743913 /nfs/dbraw/zinc/74/39/13/554743913.db2.gz ZQPLTXWHHZURFG-UHFFFAOYSA-N -1 0 479.518 3.199 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000008878334 554774007 /nfs/dbraw/zinc/77/40/07/554774007.db2.gz YDBSSKJJBVKTAB-UHMOLFJZSA-N -1 0 460.575 3.210 50 0 biogenic JGAARM COc1ccc([C@@H](CC(=O)[O-])NC(=O)Cc2c(C)c3c(O)cc(C)cc3oc2=O)cc1OC ZINC000008878777 554774337 /nfs/dbraw/zinc/77/43/37/554774337.db2.gz NAGFCXNSVNTQHY-MRXNPFEDSA-N -1 0 455.463 3.007 50 0 biogenic JGAARM CC1(C)CCc2c(cc(OCC(=O)N3CCC[C@@H](C(=O)[O-])C3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000008879802 554775413 /nfs/dbraw/zinc/77/54/13/554775413.db2.gz QPSPEZZJMQSOLU-CQSZACIVSA-N -1 0 455.507 3.087 50 0 biogenic JGAARM CCSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1 ZINC000008917353 554812396 /nfs/dbraw/zinc/81/23/96/554812396.db2.gz BVJXTFMKVNPXMZ-UHFFFAOYSA-N -1 0 473.964 3.459 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])c2ccccc2)CC1 ZINC000008918510 554815083 /nfs/dbraw/zinc/81/50/83/554815083.db2.gz PICJEQCTODDFRP-VDGAXYAQSA-N -1 0 475.586 3.107 50 0 biogenic JGAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(C)cc4)ccc3=O)cc2)c1C ZINC000008973629 554844967 /nfs/dbraw/zinc/84/49/67/554844967.db2.gz LCLWOHZYCUQZEC-UHFFFAOYSA-N -1 0 479.518 3.199 50 0 JGAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)Cc2csc(NC(=O)c3cccs3)n2)c1 ZINC000008982481 554847263 /nfs/dbraw/zinc/84/72/63/554847263.db2.gz ZYGXKSNMLMIKEK-UHFFFAOYSA-N -1 0 451.551 3.137 50 0 JGAARM COc1ccc(OCC(=O)Nc2ccc(C(=O)[O-])cc2NC(=O)COc2ccc(OC)cc2)cc1 ZINC000008983474 554847710 /nfs/dbraw/zinc/84/77/10/554847710.db2.gz JWHVEWKLQICGCY-UHFFFAOYSA-N -1 0 480.473 3.437 50 0 biogenic JGAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCc2ccccc21 ZINC000009127378 554922455 /nfs/dbraw/zinc/92/24/55/554922455.db2.gz ZEBMKEGUMUUEEP-UHFFFAOYSA-N -1 0 494.525 3.005 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)cc1C(=O)N1CCCC1 ZINC000009191843 554964223 /nfs/dbraw/zinc/96/42/23/554964223.db2.gz RGHYTUGVUMRHPE-UHFFFAOYSA-N -1 0 483.546 3.255 50 0 JGAARM Cc1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1ccc(Br)cc1Cl ZINC000009203188 554973504 /nfs/dbraw/zinc/97/35/04/554973504.db2.gz ASXMQINUFMHCKW-UHFFFAOYSA-N -1 0 467.794 3.462 50 0 JGAARM COc1ccc(CNC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1C(=O)[O-] ZINC000009223903 554994756 /nfs/dbraw/zinc/99/47/56/554994756.db2.gz QLNRJMFLZXRAPL-UHFFFAOYSA-N -1 0 452.536 3.319 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)n1 ZINC000009338363 555106680 /nfs/dbraw/zinc/10/66/80/555106680.db2.gz GOXMOMHWURZRDX-UHFFFAOYSA-N -1 0 479.562 3.202 50 0 JGAARM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1 ZINC000009349041 555115612 /nfs/dbraw/zinc/11/56/12/555115612.db2.gz PXLXBCVOORZFTQ-UHFFFAOYSA-N -1 0 473.507 3.361 50 0 JGAARM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 ZINC000009356457 555121657 /nfs/dbraw/zinc/12/16/57/555121657.db2.gz UDRSBOXRZHBMCL-UHFFFAOYSA-N -1 0 459.568 3.262 50 0 JGAARM COc1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009378652 555140351 /nfs/dbraw/zinc/14/03/51/555140351.db2.gz WSSZNGIPPJGAHP-UHFFFAOYSA-N -1 0 499.520 3.389 50 0 JGAARM O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009461342 555228809 /nfs/dbraw/zinc/22/88/09/555228809.db2.gz PTMCCWDTJHDGKZ-UHFFFAOYSA-N -1 0 468.462 3.080 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3nn(C)c(=O)c4ccccc43)ccc2OC)cc1 ZINC000009493405 555275225 /nfs/dbraw/zinc/27/52/25/555275225.db2.gz FPEXMHPZAYBKIO-UHFFFAOYSA-N -1 0 494.529 3.004 50 0 JGAARM Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009495542 555280251 /nfs/dbraw/zinc/28/02/51/555280251.db2.gz JRAUFQWKSNQRGY-LEWJYISDSA-N -1 0 474.517 3.342 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2nc3nc(C)cc(C)n3n2)ccc1C ZINC000009511952 555301335 /nfs/dbraw/zinc/30/13/35/555301335.db2.gz WIRVMYNOKCBBKX-UHFFFAOYSA-N -1 0 466.523 3.111 50 0 JGAARM CC(=O)Nc1nc(SCC(=O)N2CCCc3ccccc32)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518252 555312735 /nfs/dbraw/zinc/31/27/35/555312735.db2.gz WPZVFCMSAASSNM-UHFFFAOYSA-N -1 0 477.546 3.052 50 0 JGAARM COc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(OC)c3)cc(C(=O)[O-])c2)c1 ZINC000013153428 555359739 /nfs/dbraw/zinc/35/97/39/555359739.db2.gz KLKDUOLOYAFYMH-UHFFFAOYSA-N -1 0 480.473 3.437 50 0 JGAARM COc1ccc(-c2nnc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])o2)cc1 ZINC000013254299 555370239 /nfs/dbraw/zinc/37/02/39/555370239.db2.gz RURDYGCOBMUFES-GOSISDBHSA-N -1 0 452.492 3.131 50 0 JGAARM O=C([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1Cl ZINC000013349684 555379958 /nfs/dbraw/zinc/37/99/58/555379958.db2.gz XYNISNDWEIJCKM-UHFFFAOYSA-N -1 0 479.363 3.277 50 0 JGAARM Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)CC1=O ZINC000009668811 555382426 /nfs/dbraw/zinc/38/24/26/555382426.db2.gz GKQWNZBGSMEMQF-OAHLLOKOSA-N -1 0 456.549 3.244 50 0 JGAARM COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)N3CCO[C@@H](C)C3)ccc2C)cc1Cl ZINC000009584161 555392841 /nfs/dbraw/zinc/39/28/41/555392841.db2.gz QVKNHAYMUFOHOM-AWEZNQCLSA-N -1 0 468.959 3.327 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NC[C@H](c2ccco2)N(C)C)ccc1C ZINC000009587031 555398473 /nfs/dbraw/zinc/39/84/73/555398473.db2.gz CPUNQHLOSCAZEG-LJQANCHMSA-N -1 0 457.552 3.430 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C1=NN(c2ccccc2)C(=O)CC1 ZINC000009715454 555447477 /nfs/dbraw/zinc/44/74/77/555447477.db2.gz FKKWWTVAPKYUKB-UHFFFAOYSA-N -1 0 455.521 3.065 50 0 JGAARM O=C(/C=C/c1ccccc1)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1 ZINC000009715603 555447864 /nfs/dbraw/zinc/44/78/64/555447864.db2.gz REIYLWBDAMHKIA-KPKJPENVSA-N -1 0 491.573 3.168 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000009723082 555454742 /nfs/dbraw/zinc/45/47/42/555454742.db2.gz XHCQMJWLFLWEOH-FQEVSTJZSA-N -1 0 477.970 3.278 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(F)c(Cl)c4)c=3c2=O)cc1Cl ZINC000009748615 555480330 /nfs/dbraw/zinc/48/03/30/555480330.db2.gz TUJLLDRGCFLDSP-IAGOWNOFSA-N -1 0 450.257 3.373 50 0 JGAARM O=C(CSc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cc1)NCc1ccc2c(c1)OCO2 ZINC000013578764 555517168 /nfs/dbraw/zinc/51/71/68/555517168.db2.gz CTVDYTONDIHRAF-MOPGFXCFSA-N -1 0 468.531 3.429 50 0 JGAARM Cc1cc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)[O-])cc3)C2=O)no1 ZINC000013579024 555517651 /nfs/dbraw/zinc/51/76/51/555517651.db2.gz BWAFNWKPDFETKI-ULQDDVLXSA-N -1 0 455.492 3.013 50 0 JGAARM O=C(Cc1csc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1)N1CCN(c2ccccc2)CC1 ZINC000009828494 555526075 /nfs/dbraw/zinc/52/60/75/555526075.db2.gz XRCRPLWKNUXAOT-UHFFFAOYSA-N -1 0 477.011 3.489 50 0 JGAARM Cc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(-n3cnnn3)c2)cc1 ZINC000019925593 555540900 /nfs/dbraw/zinc/54/09/00/555540900.db2.gz MABLNIHKOSYDAX-UHFFFAOYSA-N -1 0 458.507 3.458 50 0 JGAARM COc1ccc(CCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 ZINC000009971079 555568660 /nfs/dbraw/zinc/56/86/60/555568660.db2.gz PIGRICKDIWPFLZ-UHFFFAOYSA-N -1 0 479.558 3.353 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)NCc4ccccn4)cc3s2)cc1 ZINC000013723236 555598762 /nfs/dbraw/zinc/59/87/62/555598762.db2.gz NNVXKXZHIZXJQX-UHFFFAOYSA-N -1 0 454.533 3.431 50 0 JGAARM C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1[N-]S(C)(=O)=O)c1ccccc1 ZINC000010265642 555664677 /nfs/dbraw/zinc/66/46/77/555664677.db2.gz XCVMLISBNJWZLZ-KRWDZBQOSA-N -1 0 495.557 3.345 50 0 JGAARM Cc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)c2ccccn2c1CCC(=O)[O-] ZINC000014066666 555675987 /nfs/dbraw/zinc/67/59/87/555675987.db2.gz UFMQIRPRTSEEIJ-CALCHBBNSA-N -1 0 484.574 3.294 50 0 JGAARM Cc1ccc(S(=O)(=O)N(CC(=O)[O-])C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000010386500 555704644 /nfs/dbraw/zinc/70/46/44/555704644.db2.gz SJFIOXWJBXWRPF-SFHVURJKSA-N -1 0 452.532 3.239 50 0 JGAARM COC(=O)[C@H](C)NC(=O)c1cc(S(=O)(=O)[N-]c2cc(Cl)c(OC)cc2OC)ccc1Cl ZINC000014228236 555735736 /nfs/dbraw/zinc/73/57/36/555735736.db2.gz HGNUAXIGNBDWPT-JTQLQIEISA-N -1 0 491.349 3.103 50 0 JGAARM CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(F)cc2F)NC(=O)N1c1cccc(C(=O)[O-])c1 ZINC000014247173 555750804 /nfs/dbraw/zinc/75/08/04/555750804.db2.gz MZUZIEMVPNWLDB-FQEVSTJZSA-N -1 0 457.433 3.067 50 0 JGAARM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccno3)c2)s1 ZINC000020560512 555811295 /nfs/dbraw/zinc/81/12/95/555811295.db2.gz NPNCDNNMJUSXCY-UHFFFAOYSA-N -1 0 466.500 3.395 50 0 JGAARM Cc1c2occ(C(C)(C)C)c2cc2c(C)c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc12 ZINC000011865610 555840512 /nfs/dbraw/zinc/84/05/12/555840512.db2.gz JXHDLHVFDBZEDL-LJQANCHMSA-N -1 0 499.564 3.404 50 0 JGAARM COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(OC(C)C)cc1 ZINC000011906649 555854461 /nfs/dbraw/zinc/85/44/61/555854461.db2.gz KFYPZTVWHWLECY-UHFFFAOYSA-N -1 0 454.570 3.213 50 0 JGAARM COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(Br)c1 ZINC000011906681 555854850 /nfs/dbraw/zinc/85/48/50/555854850.db2.gz ALPMRILXIQNNRP-UHFFFAOYSA-N -1 0 475.386 3.189 50 0 JGAARM O=S(=O)([N-]c1nc2ccccc2nc1N1CCN(c2nccs2)CC1)c1ccccc1 ZINC000022095149 555873500 /nfs/dbraw/zinc/87/35/00/555873500.db2.gz AFWNSJQSSDHYRM-UHFFFAOYSA-N -1 0 452.565 3.214 50 0 JGAARM COc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc(C(=O)[O-])cc3)n2)cc1 ZINC000015670264 555925639 /nfs/dbraw/zinc/92/56/39/555925639.db2.gz PBBWMVOVTDMATL-GOSISDBHSA-N -1 0 456.462 3.214 50 0 JGAARM COc1cccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc(C(=O)[O-])cc3)n2)c1 ZINC000015670555 555926882 /nfs/dbraw/zinc/92/68/82/555926882.db2.gz PBTSMNYRSOJWKR-SFHVURJKSA-N -1 0 456.462 3.214 50 0 JGAARM CCc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341888 555953901 /nfs/dbraw/zinc/95/39/01/555953901.db2.gz IONLWTKXCXISLD-SFHVURJKSA-N -1 0 455.515 3.338 50 0 JGAARM CCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341886 555953919 /nfs/dbraw/zinc/95/39/19/555953919.db2.gz ZIVGOWKIJWRRPF-SFHVURJKSA-N -1 0 455.515 3.338 50 0 JGAARM CCc1nc2sc([C@@H](c3ccccc3F)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341884 555953966 /nfs/dbraw/zinc/95/39/66/555953966.db2.gz DAMLNKWZBBFIDJ-GOSISDBHSA-N -1 0 455.515 3.338 50 0 JGAARM CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000012341907 555954345 /nfs/dbraw/zinc/95/43/45/555954345.db2.gz XKQCDSAGOHKOIZ-GOSISDBHSA-N -1 0 473.505 3.477 50 0 JGAARM CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)[n-]c1=O ZINC000015729184 555969650 /nfs/dbraw/zinc/96/96/50/555969650.db2.gz KRMWLPMFHPRHDM-UHFFFAOYSA-N -1 0 451.508 3.444 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CN2CCCC2=O)ccc1N1CCCCC1 ZINC000012532516 556002997 /nfs/dbraw/zinc/00/29/97/556002997.db2.gz GJNXCFPYOJFJDY-UHFFFAOYSA-N -1 0 486.594 3.047 50 0 JGAARM CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(F)c3)[n-]c2=O)cc1 ZINC000023119053 556012609 /nfs/dbraw/zinc/01/26/09/556012609.db2.gz QVWIJEAUYSPTCZ-UHFFFAOYSA-N -1 0 461.540 3.343 50 0 JGAARM CCOC(=O)N1CCN([C@H](c2sc3nc(C)nn3c2[O-])c2ccc(Br)cc2)CC1 ZINC000023157049 556025581 /nfs/dbraw/zinc/02/55/81/556025581.db2.gz DWWRGAZDGQDBJR-HNNXBMFYSA-N -1 0 480.388 3.431 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000012548581 556026938 /nfs/dbraw/zinc/02/69/38/556026938.db2.gz KIQFWSSLPJNQMQ-UHFFFAOYSA-N -1 0 480.550 3.160 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCc2nnc3ccccn32)ccc1Cl ZINC000012552027 556034267 /nfs/dbraw/zinc/03/42/67/556034267.db2.gz JHKVYRGLQFGMOF-UHFFFAOYSA-N -1 0 471.926 3.122 50 0 JGAARM COc1ccc(CN2CCN(c3ncnc4sc(C(=O)[O-])c(C)c43)CC2)c(OC)c1OC ZINC000015865698 556042166 /nfs/dbraw/zinc/04/21/66/556042166.db2.gz XDDPSKOOFZTWBX-UHFFFAOYSA-N -1 0 458.540 3.046 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1NC(C)=O ZINC000012560939 556053749 /nfs/dbraw/zinc/05/37/49/556053749.db2.gz BGELAFHUNDIEGT-UHFFFAOYSA-N -1 0 462.524 3.226 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1 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50 0 JGAARM O=C(c1ccc2c(c1)[n-]c(=S)n(C[C@@H]1CCCO1)c2=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000008661781 569592706 /nfs/dbraw/zinc/59/27/06/569592706.db2.gz WXJONMFFYDYMDV-IBGZPJMESA-N -1 0 468.554 3.340 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2C)c(OC)c1 ZINC000032975536 569606082 /nfs/dbraw/zinc/60/60/82/569606082.db2.gz VWDNUCARKDYLLP-RTBURBONSA-N -1 0 472.563 3.488 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1OC ZINC000032975690 569606291 /nfs/dbraw/zinc/60/62/91/569606291.db2.gz MEQKPWZMLKNBJS-ROUUACIJSA-N -1 0 488.562 3.188 50 0 JGAARM CCOC(=O)N1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4OC)ccc3n2)CC1 ZINC000033010409 569616751 /nfs/dbraw/zinc/61/67/51/569616751.db2.gz SXJQZCFCHMSGJN-UHFFFAOYSA-N -1 0 478.505 3.472 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000064565380 569618799 /nfs/dbraw/zinc/61/87/99/569618799.db2.gz CQDTVDYHNFAUCC-CVEARBPZSA-N -1 0 489.236 3.271 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1cccc(F)c1 ZINC000064565339 569618823 /nfs/dbraw/zinc/61/88/23/569618823.db2.gz QKVAVFFALAZNHO-HZPDHXFCSA-N -1 0 471.246 3.132 50 0 JGAARM Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)NCc4ccccc4)CC3)cc2C(=O)[O-])cc1 ZINC000064589327 569620873 /nfs/dbraw/zinc/62/08/73/569620873.db2.gz FJVGXKFQDIMVTN-UHFFFAOYSA-N -1 0 486.572 3.384 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCC3)CC2)ccc1NC(=O)c1cccc(Cl)c1 ZINC000064590294 569621376 /nfs/dbraw/zinc/62/13/76/569621376.db2.gz UIVISSGKUQGWCH-UHFFFAOYSA-N -1 0 484.984 3.425 50 0 JGAARM CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[n-]c1=O ZINC000064774467 569626391 /nfs/dbraw/zinc/62/63/91/569626391.db2.gz RYHBUWKWEPWQMT-UHFFFAOYSA-N -1 0 467.507 3.279 50 0 JGAARM COc1ccc(-c2c3c(sc2C(=O)[O-])[C@@H](c2ccc(OC)c(OCC(N)=O)c2)CC(=O)N3)cc1 ZINC000064797218 569630412 /nfs/dbraw/zinc/63/04/12/569630412.db2.gz KESYNFKBHJFVNM-OAHLLOKOSA-N -1 0 482.514 3.469 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)nc(C)n1 ZINC000033771403 569634198 /nfs/dbraw/zinc/63/41/98/569634198.db2.gz LLLQHXCFNUJSLS-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM CCCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3OC)ccc21 ZINC000064818891 569635351 /nfs/dbraw/zinc/63/53/51/569635351.db2.gz BYLYMIZYKAMOOU-UHFFFAOYSA-N -1 0 454.888 3.011 50 0 JGAARM CCCn1nc(C)cc1CN(C)c1ncc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1C(=O)[O-] ZINC000064843567 569638157 /nfs/dbraw/zinc/63/81/57/569638157.db2.gz QXZLNUFMZJNALF-UHFFFAOYSA-N -1 0 485.566 3.335 50 0 JGAARM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cc(C)ccc4C)c(Cl)cc32)no1 ZINC000065022407 569649004 /nfs/dbraw/zinc/64/90/04/569649004.db2.gz FKPBROLBKCGAOC-UHFFFAOYSA-N -1 0 462.915 3.375 50 0 JGAARM O=C(CCc1nnc(-c2ccc(OCC3CCC3)cc2)[n-]c1=O)NCc1ccc2c(c1)OCO2 ZINC000034764098 569658231 /nfs/dbraw/zinc/65/82/31/569658231.db2.gz AMGZJLHQVFOPEL-UHFFFAOYSA-N -1 0 462.506 3.401 50 0 JGAARM CC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[n-]2)c1 ZINC000034764386 569658252 /nfs/dbraw/zinc/65/82/52/569658252.db2.gz BJOYVTPDARMBIP-UHFFFAOYSA-N -1 0 461.566 3.308 50 0 JGAARM CCOC(=O)[C@H]1CCCN(C(=O)CCc2nnc(-c3cccc(OCC(C)C)c3)[n-]c2=O)C1 ZINC000034765576 569658407 /nfs/dbraw/zinc/65/84/07/569658407.db2.gz CBDJPNXITFGZNN-SFHVURJKSA-N -1 0 456.543 3.013 50 0 JGAARM COc1cccc(COc2ccc(-c3nnc(CCC(=O)NC(C)C)c(=O)[n-]3)cc2OC)c1 ZINC000034766717 569658584 /nfs/dbraw/zinc/65/85/84/569658584.db2.gz XMVXNAYGKBILLP-UHFFFAOYSA-N -1 0 452.511 3.298 50 0 JGAARM CCOCCOc1ccc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[n-]2)cc1OC ZINC000034766912 569658609 /nfs/dbraw/zinc/65/86/09/569658609.db2.gz NNJKKIZIZLBAFJ-QGZVFWFLSA-N -1 0 466.538 3.478 50 0 JGAARM O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[n-]c1=O)N1CCN(Cc2ccccc2)CC1 ZINC000034768443 569658930 /nfs/dbraw/zinc/65/89/30/569658930.db2.gz ZRXOOAZTQGRRLK-UHFFFAOYSA-N -1 0 485.510 3.464 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3c(C)noc3NC(C)=O)ccc2OC)c(OC)c1 ZINC000065115907 569666093 /nfs/dbraw/zinc/66/60/93/569666093.db2.gz FLHYULNVATVEEO-UHFFFAOYSA-N -1 0 461.496 3.435 50 0 JGAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)c(F)c3)cn2C)sc1C(=O)N1CCOCC1 ZINC000065137590 569668507 /nfs/dbraw/zinc/66/85/07/569668507.db2.gz DBCQZUYHQXJIRQ-UHFFFAOYSA-N -1 0 478.571 3.178 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCOCC3)s2)n(C)c1 ZINC000065137597 569668538 /nfs/dbraw/zinc/66/85/38/569668538.db2.gz RDJZFGCYVOPAOY-UHFFFAOYSA-N -1 0 490.607 3.047 50 0 JGAARM COc1cccc(-n2cc(C(=O)[O-])c3c2[C@H](c2cc4c(c(OC)c2OC)OCO4)CC(=O)N3)c1 ZINC000066087464 569676686 /nfs/dbraw/zinc/67/66/86/569676686.db2.gz YUDZTPBUHXBWEM-AWEZNQCLSA-N -1 0 466.446 3.404 50 0 JGAARM COc1cccc(-n2cc(C(=O)[O-])c3c2[C@@H](c2cc4c(c(OC)c2OC)OCO4)CC(=O)N3)c1 ZINC000066087468 569676740 /nfs/dbraw/zinc/67/67/40/569676740.db2.gz YUDZTPBUHXBWEM-CQSZACIVSA-N -1 0 466.446 3.404 50 0 JGAARM CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[n-]1)C(=O)Nc1ccc(C(=O)OC)cc1 ZINC000035377914 569685633 /nfs/dbraw/zinc/68/56/33/569685633.db2.gz SFZMIYMKYFTSEG-SFHVURJKSA-N -1 0 481.534 3.499 50 0 JGAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)[O-])CC1 ZINC000035397408 569688050 /nfs/dbraw/zinc/68/80/50/569688050.db2.gz CZOQGRQFQRBNQC-UHFFFAOYSA-N -1 0 497.957 3.022 50 0 JGAARM CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3ccccc3C)cc2C(=O)[O-])c1C ZINC000035397870 569688537 /nfs/dbraw/zinc/68/85/37/569688537.db2.gz WRYVONAPRFZDQE-UHFFFAOYSA-N -1 0 471.583 3.401 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)sc2C)cc1OC ZINC000035527561 569699311 /nfs/dbraw/zinc/69/93/11/569699311.db2.gz WRVOEVAGPQUFHP-UHFFFAOYSA-N -1 0 478.552 3.161 50 0 JGAARM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000072191536 569699951 /nfs/dbraw/zinc/69/99/51/569699951.db2.gz OQAPRGCWMKAWSB-CQSZACIVSA-N -1 0 483.550 3.227 50 0 JGAARM COC(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC000077199999 569705086 /nfs/dbraw/zinc/70/50/86/569705086.db2.gz MCASRJCYULUNMJ-QFIPXVFZSA-N -1 0 495.561 3.199 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3ccc(=O)n(-c4c(C)noc4C)n3)ccc2OC)cc1 ZINC000085652090 569714065 /nfs/dbraw/zinc/71/40/65/569714065.db2.gz MXGZVSOUGDMCFH-UHFFFAOYSA-N -1 0 482.518 3.322 50 0 JGAARM CC(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2-c2ccc(F)cc2)c(S(=O)(=O)NC(C)C)c1 ZINC000095546859 569727345 /nfs/dbraw/zinc/72/73/45/569727345.db2.gz RZHQYQHBLYMKCT-UHFFFAOYSA-N -1 0 490.513 3.455 50 0 JGAARM NC(=O)COc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1 ZINC000096114475 569733500 /nfs/dbraw/zinc/73/35/00/569733500.db2.gz YQPQVQPASJCUSK-QGZVFWFLSA-N -1 0 457.438 3.471 50 0 biogenic JGAARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(N)=O ZINC000096115565 569734536 /nfs/dbraw/zinc/73/45/36/569734536.db2.gz KZVJDQSDEKWRHT-INIZCTEOSA-N -1 0 487.464 3.479 50 0 biogenic JGAARM COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)N1CCc2nc3cc(-c4ccccc4)[n-]n3c(=O)c2C1 ZINC000097139187 569744569 /nfs/dbraw/zinc/74/45/69/569744569.db2.gz YATQPQJCLJHYRD-UHFFFAOYSA-N -1 0 492.539 3.385 50 0 JGAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)c=3c2=O)c1 ZINC000097931213 569745928 /nfs/dbraw/zinc/74/59/28/569745928.db2.gz PQSKPXSHRWDPBN-SFTDATJTSA-N -1 0 492.492 3.034 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Br)no4)c=3c2=O)cc1 ZINC000097931223 569745996 /nfs/dbraw/zinc/74/59/96/569745996.db2.gz SAQQJLWZBXWJDV-ROUUACIJSA-N -1 0 497.309 3.391 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4F)c=3c2=O)cc1Cl ZINC000100036772 569751743 /nfs/dbraw/zinc/75/17/43/569751743.db2.gz WEKSTXHKDAKTAB-IRXDYDNUSA-N -1 0 494.708 3.482 50 0 JGAARM CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F ZINC000100638658 569765949 /nfs/dbraw/zinc/76/59/49/569765949.db2.gz JKXUMWXWURWTLQ-DYESRHJHSA-N -1 0 465.403 3.459 50 0 JGAARM NC(=O)CN1c2ccccc2[C@@]2(CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2Cl)C1=O ZINC000036354883 569771844 /nfs/dbraw/zinc/77/18/44/569771844.db2.gz QPGKXIVZARCZNF-HSZRJFAPSA-N -1 0 481.917 3.227 50 0 JGAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21 ZINC000036359049 569772221 /nfs/dbraw/zinc/77/22/21/569772221.db2.gz NFCHQJTXJQVYBI-QFIPXVFZSA-N -1 0 459.905 3.462 50 0 JGAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(c3ccccc3OC)CC1)cn2CCC(=O)[O-] ZINC000036359703 569772454 /nfs/dbraw/zinc/77/24/54/569772454.db2.gz NUWFTMAZXQHGLY-XMMPIXPASA-N -1 0 467.522 3.081 50 0 JGAARM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21 ZINC000036366419 569772960 /nfs/dbraw/zinc/77/29/60/569772960.db2.gz UWPZMKLTDJYSKZ-NRFANRHFSA-N -1 0 476.455 3.478 50 0 JGAARM CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)[C@H](O)C(=O)[O-] ZINC000036368083 569773096 /nfs/dbraw/zinc/77/30/96/569773096.db2.gz ZNZHLTOTLDWWGW-YRAQBERKSA-N -1 0 490.641 3.271 50 0 biogenic JGAARM COc1ccccc1-n1[n-]c(C(=O)c2ccccc2)c2c(=O)n(-c3ccccc3OC)c(O)c1-2 ZINC000100945630 569777289 /nfs/dbraw/zinc/77/72/89/569777289.db2.gz ZUZQEZAJBSNUGJ-GGAORHGYSA-N -1 0 455.470 3.321 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(F)c(Cl)c4)c=3c2=O)cc1Cl ZINC000101083688 569781882 /nfs/dbraw/zinc/78/18/82/569781882.db2.gz TUJLLDRGCFLDSP-IRXDYDNUSA-N -1 0 450.257 3.373 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000101109384 569783127 /nfs/dbraw/zinc/78/31/27/569783127.db2.gz QSIRPVNSISURIT-JKSUJKDBSA-N -1 0 489.236 3.271 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Cl)cc4Cl)c=3c2=O)cc1 ZINC000101166245 569785552 /nfs/dbraw/zinc/78/55/52/569785552.db2.gz HZUZEYLUVMJUTD-QZTJIDSGSA-N -1 0 462.293 3.324 50 0 JGAARM Cc1c(Cl)cccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000101165538 569785557 /nfs/dbraw/zinc/78/55/57/569785557.db2.gz IWLMVNOILIGVLE-IRXDYDNUSA-N -1 0 476.718 3.343 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(SC)c4)c=3c2=O)cc1Cl ZINC000101168852 569785766 /nfs/dbraw/zinc/78/57/66/569785766.db2.gz XZYRGENANYOOMO-MSOLQXFVSA-N -1 0 459.915 3.002 50 0 JGAARM CC(C)Oc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)n2)cc1 ZINC000101271011 569788634 /nfs/dbraw/zinc/78/86/34/569788634.db2.gz AOILCJPTXDJCMR-RTBURBONSA-N -1 0 450.430 3.156 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccccc4Br)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000101270986 569788676 /nfs/dbraw/zinc/78/86/76/569788676.db2.gz TWVUHXSUIPSQPF-JKSUJKDBSA-N -1 0 471.246 3.132 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1 ZINC000101272658 569788813 /nfs/dbraw/zinc/78/88/13/569788813.db2.gz LRHUBFXOCDROQT-QZTJIDSGSA-N -1 0 497.309 3.391 50 0 JGAARM COc1ccc(Cl)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(C)c(Cl)c3)c(=O)c1=2 ZINC000101352862 569794095 /nfs/dbraw/zinc/79/40/95/569794095.db2.gz MPLMNLRFZMYJRB-MSOLQXFVSA-N -1 0 462.293 3.242 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1OC ZINC000101629147 569802073 /nfs/dbraw/zinc/80/20/73/569802073.db2.gz MEQKPWZMLKNBJS-HDICACEKSA-N -1 0 488.562 3.188 50 0 JGAARM CCOc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2C(=O)CC)cc1 ZINC000101765264 569804133 /nfs/dbraw/zinc/80/41/33/569804133.db2.gz VYZYGRSASDHPBL-IBGZPJMESA-N -1 0 482.924 3.371 50 0 JGAARM CCOc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)=NN1C(=O)CC ZINC000101765637 569804516 /nfs/dbraw/zinc/80/45/16/569804516.db2.gz GAGNUPRBMVBILT-SFHVURJKSA-N -1 0 482.924 3.371 50 0 JGAARM CCOc1ccccc1[C@H]1CC(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)=NN1C(=O)CC ZINC000101765641 569804583 /nfs/dbraw/zinc/80/45/83/569804583.db2.gz GAGNUPRBMVBILT-GOSISDBHSA-N -1 0 482.924 3.371 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000101893475 569807567 /nfs/dbraw/zinc/80/75/67/569807567.db2.gz ACHHKCFVEHVWBT-HOTGVXAUSA-N -1 0 460.347 3.388 50 0 JGAARM CCOc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2cccs2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102513048 569813705 /nfs/dbraw/zinc/81/37/05/569813705.db2.gz YIKCYRDLJDEWGL-UHFFFAOYSA-N -1 0 487.559 3.291 50 0 JGAARM CCc1ccc(S(=O)(=O)[N-]c2cc3c(cc2Oc2ccc(OC)cc2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102512997 569813792 /nfs/dbraw/zinc/81/37/92/569813792.db2.gz KIPJYXBOHBWPQE-UHFFFAOYSA-N -1 0 495.557 3.401 50 0 JGAARM COc1ccc([C@H]2CC(C(=O)[O-])=Nc3c(C(=O)Nc4ccc(OC)c(OC)c4)cnn32)cc1 ZINC000102810682 569824055 /nfs/dbraw/zinc/82/40/55/569824055.db2.gz KIVOSLIZZIPUPI-GOSISDBHSA-N -1 0 450.451 3.145 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccccc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000239235502 570049687 /nfs/dbraw/zinc/04/96/87/570049687.db2.gz WBYMPYPEFQRFAO-CAOCKLPOSA-N -1 0 478.512 3.358 50 0 JGAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000239287365 570050158 /nfs/dbraw/zinc/05/01/58/570050158.db2.gz CQWNJRDHSMFJFZ-OQONABCUSA-N -1 0 490.990 3.036 50 0 JGAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4/C=C/c3ccccc3)[C@@H]2C1=O ZINC000245238548 570057488 /nfs/dbraw/zinc/05/74/88/570057488.db2.gz UAJPZFQBOLUYDE-DCDRXNPSSA-N -1 0 496.610 3.440 50 0 JGAARM CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000245324861 570064015 /nfs/dbraw/zinc/06/40/15/570064015.db2.gz AWHFYSBANOKGMC-CADBVGFASA-N -1 0 469.623 3.074 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccccc3)[C@@H]2C1=O ZINC000248242079 570076595 /nfs/dbraw/zinc/07/65/95/570076595.db2.gz OVPDZABTUZMGJQ-FQXXIRCGSA-N -1 0 484.599 3.019 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000252695064 570095037 /nfs/dbraw/zinc/09/50/37/570095037.db2.gz UJDWMJUPHRWHSD-VMXHOPILSA-N -1 0 469.623 3.074 50 0 JGAARM COC(=O)C[C@H](c1cccnc1)c1c([O-])c([C@@H]2OCc3cnc(C)c(O)c32)cc(C(C)=O)c1O ZINC000253413148 570098100 /nfs/dbraw/zinc/09/81/00/570098100.db2.gz TXYDSBFNGBTSSP-NSYGIPOTSA-N -1 0 464.474 3.419 50 0 JGAARM COc1cc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471679 570099478 /nfs/dbraw/zinc/09/94/78/570099478.db2.gz XABSKXNRMKMQKL-QGZVFWFLSA-N -1 0 499.491 3.420 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000253528205 570102799 /nfs/dbraw/zinc/10/27/99/570102799.db2.gz AWDRATDZQPNJFN-BLIZOZELSA-N -1 0 499.714 3.397 50 0 JGAARM Cc1c(C)[n+]([O-])c([C@@H](c2ccc(F)c(Cl)c2)c2c([O-])n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263587811 570172273 /nfs/dbraw/zinc/17/22/73/570172273.db2.gz LNXGDQYSHGAXKV-FQEVSTJZSA-N -1 0 498.942 3.378 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3COc4ccccc4O3)cc2)c1 ZINC000001139542 194043928 /nfs/dbraw/zinc/04/39/28/194043928.db2.gz SFORXSDIMMLQPP-JOCHJYFZSA-N -1 0 470.503 3.283 50 0 aggregator JGAARM COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccccc1I ZINC000001159157 194054027 /nfs/dbraw/zinc/05/40/27/194054027.db2.gz HDLBINKRLGEZGG-UHFFFAOYSA-N -1 0 456.261 3.125 50 0 JGAARM O=C(CC[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000002966798 194184358 /nfs/dbraw/zinc/18/43/58/194184358.db2.gz NHFZJBKCRYIAKH-LJQANCHMSA-N -1 0 467.982 3.137 50 0 JGAARM Cc1cccc(N2CCN(C(=O)CC[C@@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)c1C ZINC000002966789 194184491 /nfs/dbraw/zinc/18/44/91/194184491.db2.gz ITTCTMSUZLGKJA-FQEVSTJZSA-N -1 0 461.591 3.100 50 0 JGAARM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)N1CCOCC1 ZINC000003314157 194277836 /nfs/dbraw/zinc/27/78/36/194277836.db2.gz ANUYMHLOZNDJRG-UHFFFAOYSA-N -1 0 474.579 3.109 50 0 JGAARM COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc32)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003378660 194308833 /nfs/dbraw/zinc/30/88/33/194308833.db2.gz JGGDEGCTALWKRC-UHFFFAOYSA-N -1 0 468.466 3.124 50 0 JGAARM COc1ccccc1NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003433644 194323328 /nfs/dbraw/zinc/32/33/28/194323328.db2.gz DLGOVFINLOQRSA-UHFFFAOYSA-N -1 0 458.467 3.431 50 0 JGAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)Nc1ccc2c(c1)OCCO2 ZINC000003503080 194333692 /nfs/dbraw/zinc/33/36/92/194333692.db2.gz VIWPJNGVJWSUCK-UHFFFAOYSA-N -1 0 474.516 3.116 50 0 JGAARM COc1ccc([C@H]2Nc3ccccc3C(=O)N2[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000003641488 194347331 /nfs/dbraw/zinc/34/73/31/194347331.db2.gz XGAQSBRBVADVIL-QFIPXVFZSA-N -1 0 453.520 3.472 50 0 JGAARM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)[O-] ZINC000003830690 194362361 /nfs/dbraw/zinc/36/23/61/194362361.db2.gz YFAGHNZHGGCZAX-CKEIUWERSA-N -1 0 470.334 3.202 50 0 JGAARM COC(=O)c1ccccc1S(=O)(=O)[N-]c1ccc(Oc2nc(OC)cc(OC)n2)cc1C ZINC000004106770 194378337 /nfs/dbraw/zinc/37/83/37/194378337.db2.gz DMFAYRFWLQECLW-UHFFFAOYSA-N -1 0 459.480 3.182 50 0 JGAARM O=C([O-])c1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000006191506 194419389 /nfs/dbraw/zinc/41/93/89/194419389.db2.gz MGFUPQZLTGVZQF-UHFFFAOYSA-N -1 0 453.314 3.184 50 0 JGAARM CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000009170168 194578987 /nfs/dbraw/zinc/57/89/87/194578987.db2.gz AKNIFCHLBIULSW-QKYXUNIQSA-N -1 0 452.511 3.029 50 0 JGAARM COc1ccc(C(=O)Nc2cccc(-c3nnnn3C)c2)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000009905066 195017354 /nfs/dbraw/zinc/01/73/54/195017354.db2.gz FBVXOGNBOGTXGL-UHFFFAOYSA-N -1 0 478.534 3.247 50 0 JGAARM O=C(NCc1ccc(CN2CCOCC2)cc1)c1nn(-c2ccccc2C(F)(F)F)cc1[O-] ZINC000009887262 195014865 /nfs/dbraw/zinc/01/48/65/195014865.db2.gz VUCUPVQJRLUNGY-UHFFFAOYSA-N -1 0 460.456 3.359 50 0 JGAARM Cc1c(C(=O)[O-])sc2[nH]c(CSc3nc(=O)c4c5c(sc4[nH]3)CCCC5)nc(=O)c12 ZINC000009955510 195036195 /nfs/dbraw/zinc/03/61/95/195036195.db2.gz DNUSJLVFSMCLPD-UHFFFAOYSA-N -1 0 460.562 3.460 50 0 JGAARM COc1ccc(N2C(=O)C[C@H](Nc3cccc(S(=O)(=O)[N-]c4ccccc4OC)c3)C2=O)cc1 ZINC000012605083 195050256 /nfs/dbraw/zinc/05/02/56/195050256.db2.gz SVCIWCWLKKKTAW-NRFANRHFSA-N -1 0 481.530 3.249 50 0 JGAARM CN1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)CC1 ZINC000012741201 195101038 /nfs/dbraw/zinc/10/10/38/195101038.db2.gz JPOWACGQINHXCT-UHFFFAOYSA-N -1 0 497.948 3.096 50 0 JGAARM CCOC(=O)N(C)C1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)CC1 ZINC000058344280 195378174 /nfs/dbraw/zinc/37/81/74/195378174.db2.gz HQLMHYKOTIPYFO-UHFFFAOYSA-N -1 0 475.567 3.189 50 0 JGAARM CCCc1nnc(NC(=O)CSc2nc(-c3cccc(Cl)c3)nc3cc(=O)[n-]n32)s1 ZINC000021911156 195329489 /nfs/dbraw/zinc/32/94/89/195329489.db2.gz UZOTZNXLWDZSRN-UHFFFAOYSA-N -1 0 461.960 3.273 50 0 JGAARM COc1cc(NC(=O)c2cncc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)c2)cc(OC)c1 ZINC000021931832 195335197 /nfs/dbraw/zinc/33/51/97/195335197.db2.gz QRKBNCUASWEBDC-UHFFFAOYSA-N -1 0 473.507 3.169 50 0 JGAARM Cc1c(C(=O)[O-])nn(C(C)C)c1Oc1ccc(NC(=O)C(C)C)cc1S(=O)(=O)NC1CC1 ZINC000095857733 129925842 /nfs/dbraw/zinc/92/58/42/129925842.db2.gz LZTGPGZLVMNABL-UHFFFAOYSA-N -1 0 464.544 3.298 50 0 JGAARM CCOc1ccc(/C=C\C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000096503642 130111510 /nfs/dbraw/zinc/11/15/10/130111510.db2.gz UIYIEZIONKMMCF-UBWHZCOUSA-N -1 0 496.545 3.260 50 0 JGAARM CC(C)[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1C(=O)c2ccccc2C1=O ZINC000006038851 519809963 /nfs/dbraw/zinc/80/99/63/519809963.db2.gz OIOQMXMACQCFLE-GOSISDBHSA-N -1 0 484.559 3.203 50 0 JGAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccc(C)cc4)ccc3n2)CC1 ZINC000033260600 519876799 /nfs/dbraw/zinc/87/67/99/519876799.db2.gz WHDQGIBYJOQOMZ-UHFFFAOYSA-N -1 0 489.576 3.142 50 0 JGAARM CCCCC(=O)Nc1ccc2nc(N3CCN(CC(=O)NC(C)(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260690 519914580 /nfs/dbraw/zinc/91/45/80/519914580.db2.gz SBBISNKPCXNVJC-UHFFFAOYSA-N -1 0 469.586 3.098 50 0 JGAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000016682347 520488144 /nfs/dbraw/zinc/48/81/44/520488144.db2.gz CWDTVUUBRSOUGO-SQWSFHKJSA-N -1 0 482.945 3.150 50 0 JGAARM CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1 ZINC000033260814 520617762 /nfs/dbraw/zinc/61/77/62/520617762.db2.gz CBHZTLQBITWVJP-UHFFFAOYSA-N -1 0 489.576 3.224 50 0 JGAARM CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000009259566 520625481 /nfs/dbraw/zinc/62/54/81/520625481.db2.gz UJAWZBKXBNUPGU-RQZCQDPDSA-N -1 0 488.880 3.082 50 0 JGAARM CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(F)c2)C1 ZINC000033253874 521120996 /nfs/dbraw/zinc/12/09/96/521120996.db2.gz YNLIVNXTGNUITD-OAHLLOKOSA-N -1 0 450.488 3.104 50 0 JGAARM CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C(=O)OC)cc2)[n-]c1=O ZINC000021882738 521202580 /nfs/dbraw/zinc/20/25/80/521202580.db2.gz FZROFMAXQIORFF-UHFFFAOYSA-N -1 0 481.534 3.419 50 0 JGAARM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])C1 ZINC000033253411 521303618 /nfs/dbraw/zinc/30/36/18/521303618.db2.gz CBQJBZILFKYQIU-INIZCTEOSA-N -1 0 476.551 3.364 50 0 JGAARM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1cc(Br)ccc1OC ZINC000016154489 521900169 /nfs/dbraw/zinc/90/01/69/521900169.db2.gz MZYOSUWJGIGKSB-UHFFFAOYSA-N -1 0 460.302 3.062 50 0 JGAARM COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(F)c(-c2nnc3n2CCCCC3)c1 ZINC000022759190 522453223 /nfs/dbraw/zinc/45/32/23/522453223.db2.gz OJVWFUGJXBBGST-UHFFFAOYSA-N -1 0 450.517 3.460 50 0 JGAARM CC[C@H](Sc1nc2ccccc2c(=O)n1[N-]C(=O)c1cccs1)C(=O)NCc1cccnc1 ZINC000008662231 522924671 /nfs/dbraw/zinc/92/46/71/522924671.db2.gz KAQYMOUPEKRUKE-SFHVURJKSA-N -1 0 479.587 3.424 50 0 JGAARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1cccc(C(C)=O)c1 ZINC000033123215 523076095 /nfs/dbraw/zinc/07/60/95/523076095.db2.gz ZGGQNPDCYIGEEM-UHFFFAOYSA-N -1 0 482.518 3.243 50 0 JGAARM COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000006088837 523390130 /nfs/dbraw/zinc/39/01/30/523390130.db2.gz ORBATJBRWIHPFL-AWNIVKPZSA-N -1 0 497.602 3.429 50 0 JGAARM CN(C)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4Cl)ccc3n2)CC1 ZINC000033260592 523987520 /nfs/dbraw/zinc/98/75/20/523987520.db2.gz VYCXEVURIAPHLR-UHFFFAOYSA-N -1 0 495.967 3.049 50 0 JGAARM COc1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000022530014 524604645 /nfs/dbraw/zinc/60/46/45/524604645.db2.gz IKSIFEOIXLSUSH-ZDUSSCGKSA-N -1 0 451.520 3.124 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2C)c1 ZINC000033123085 524871053 /nfs/dbraw/zinc/87/10/53/524871053.db2.gz UCESQAMAQYJOMI-UHFFFAOYSA-N -1 0 484.534 3.357 50 0 JGAARM COc1ccc2c(C)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)[O-])c(=O)oc2c1OC ZINC000002120122 525496289 /nfs/dbraw/zinc/49/62/89/525496289.db2.gz PBJOIAPCYFBCNK-SFHVURJKSA-N -1 0 471.531 3.164 50 0 biogenic JGAARM Cc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@@H]1CCCO1 ZINC000012521253 525990460 /nfs/dbraw/zinc/99/04/60/525990460.db2.gz JLTUHEKCPJSLPI-HNNXBMFYSA-N -1 0 453.358 3.467 50 0 JGAARM O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000014906509 526504630 /nfs/dbraw/zinc/50/46/30/526504630.db2.gz PBFNPPWLTDAZHB-UHFFFAOYSA-N -1 0 464.956 3.356 50 0 JGAARM Cc1oc(-c2ccccc2[N-]S(=O)(=O)c2cccc(F)c2)nc1CNC(=O)[C@@H](C)n1cncn1 ZINC000012246705 526742948 /nfs/dbraw/zinc/74/29/48/526742948.db2.gz PEJDMDGCYFDBCD-CQSZACIVSA-N -1 0 484.513 3.059 50 0 JGAARM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2O)CC1 ZINC000027770175 526807201 /nfs/dbraw/zinc/80/72/01/526807201.db2.gz TVPAYWIDLAONDM-UHFFFAOYSA-N -1 0 455.511 3.295 50 0 JGAARM O=S(=O)([N-]c1nc(CN2CCOCC2)nc2sc3c(c21)CCCC3)c1cc(F)ccc1F ZINC000002641761 527257251 /nfs/dbraw/zinc/25/72/51/527257251.db2.gz HDYBLZRIPDHFTL-UHFFFAOYSA-N -1 0 480.562 3.481 50 0 JGAARM NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2OC(F)(F)[C@H](F)C(F)(F)F)cc1 ZINC000048331846 527319433 /nfs/dbraw/zinc/31/94/33/527319433.db2.gz VOQCJKUSVDONMF-CYBMUJFWSA-N -1 0 478.392 3.007 50 0 JGAARM CC[C@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2C)c(S(=O)(=O)NCc2ccco2)c1 ZINC000096317899 536112990 /nfs/dbraw/zinc/11/29/90/536112990.db2.gz JVVZFFXKBTWZOO-ZDUSSCGKSA-N -1 0 490.538 3.275 50 0 JGAARM O=S(=O)([N-]c1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(F)cc1 ZINC000000646743 553727711 /nfs/dbraw/zinc/72/77/11/553727711.db2.gz RDJWZJWTJMBCOK-UHFFFAOYSA-N -1 0 455.558 3.411 50 0 JGAARM CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C(=O)[O-])c3ccccc32)cc1 ZINC000000849902 553797993 /nfs/dbraw/zinc/79/79/93/553797993.db2.gz QHGPNFAAHQSQPI-YKUCYRFJSA-N -1 0 453.450 3.247 50 0 JGAARM COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1ccc([O-])c(I)c1 ZINC000000861711 553802423 /nfs/dbraw/zinc/80/24/23/553802423.db2.gz JTTWMCLAAKCRAD-HNNXBMFYSA-N -1 0 454.216 3.499 50 0 JGAARM O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000000942836 553877888 /nfs/dbraw/zinc/87/78/88/553877888.db2.gz MDFFUZCCSAGRDO-UHFFFAOYSA-N -1 0 463.313 3.057 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CC[C@@H]3COc4ccccc4O3)cc2)n1 ZINC000001060920 553902726 /nfs/dbraw/zinc/90/27/26/553902726.db2.gz ILHSURHXJGDGFF-GOSISDBHSA-N -1 0 468.535 3.453 50 0 JGAARM O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@@H](CSCc1ccccc1)C(=O)[O-] ZINC000002120769 554055652 /nfs/dbraw/zinc/05/56/52/554055652.db2.gz MXFWCABIXMEJFQ-FQEVSTJZSA-N -1 0 453.516 3.163 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)[O-] ZINC000002123194 554057146 /nfs/dbraw/zinc/05/71/46/554057146.db2.gz WBBYDPLMLYELBP-FIKIJFGZSA-N -1 0 470.522 3.047 50 0 biogenic JGAARM COc1ccc2c(C)c(CCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1 ZINC000002128959 554059194 /nfs/dbraw/zinc/05/91/94/554059194.db2.gz VAKWXRBCJHZGNB-OAQYLSRUSA-N -1 0 464.474 3.042 50 0 biogenic JGAARM Cc1c(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])ccc2c3c(c(=O)oc12)CCCC3 ZINC000002130027 554059887 /nfs/dbraw/zinc/05/98/87/554059887.db2.gz MXGSVROLGUVQLK-JOCHJYFZSA-N -1 0 490.512 3.358 50 0 biogenic JGAARM CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002133506 554061066 /nfs/dbraw/zinc/06/10/66/554061066.db2.gz SSTKTMCDROXOIL-QKKBWIMNSA-N -1 0 478.501 3.430 50 0 biogenic JGAARM Cc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002134675 554061456 /nfs/dbraw/zinc/06/14/56/554061456.db2.gz XSOZSNCTPXARBQ-VLIAUNLRSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1 ZINC000002137699 554062602 /nfs/dbraw/zinc/06/26/02/554062602.db2.gz RXEFVDDEICTLKV-QFIPXVFZSA-N -1 0 476.485 3.050 50 0 biogenic JGAARM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Br)cc1 ZINC000002180695 554079461 /nfs/dbraw/zinc/07/94/61/554079461.db2.gz LITCPPCXQONGLJ-UHFFFAOYSA-N -1 0 492.380 3.167 50 0 JGAARM CC(C)(C)c1ccc(C(=O)NC(=S)Nc2c(C(N)=O)cnn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000002654037 554269674 /nfs/dbraw/zinc/26/96/74/554269674.db2.gz ZWUYOOBVBQGDQP-UHFFFAOYSA-N -1 0 465.535 3.094 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)c(F)c3)cc2)n1 ZINC000002921530 554410970 /nfs/dbraw/zinc/41/09/70/554410970.db2.gz RVQXMEOSRYEZQO-UHFFFAOYSA-N -1 0 477.518 3.299 50 0 JGAARM Cc1ccc(Cl)cc1N1CCN(C(=O)CCn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)CC1 ZINC000002975379 554415309 /nfs/dbraw/zinc/41/53/09/554415309.db2.gz UKYPZJXNBVYHSP-UHFFFAOYSA-N -1 0 486.981 3.489 50 0 JGAARM O=C(NC[C@H]1CCCO1)c1ccc2c(c1)[n-]c(=S)n(Cc1cccc(Br)c1)c2=O ZINC000003632163 554469011 /nfs/dbraw/zinc/46/90/11/554469011.db2.gz RXUXJWHMDLVEEM-MRXNPFEDSA-N -1 0 474.380 3.405 50 0 JGAARM O=C([O-])c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(I)cc2)C1=O ZINC000006160847 554513711 /nfs/dbraw/zinc/51/37/11/554513711.db2.gz FPSFIORKNZPMSW-UHFFFAOYSA-N -1 0 468.634 3.425 50 0 JGAARM Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)CC2=O)cc1 ZINC000006229226 554520346 /nfs/dbraw/zinc/52/03/46/554520346.db2.gz AEXMXKXAOIRHKH-OAHLLOKOSA-N -1 0 456.549 3.244 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)cc3)cc2)nc(OC)n1 ZINC000006269669 554523651 /nfs/dbraw/zinc/52/36/51/554523651.db2.gz NCGCPOFVVLRYMP-OAHLLOKOSA-N -1 0 472.523 3.009 50 0 JGAARM O=C([O-])c1cc(S(=O)(=O)N2CCOCC2)c(Sc2ccccn2)cc1Sc1ccccn1 ZINC000006328214 554531481 /nfs/dbraw/zinc/53/14/81/554531481.db2.gz WTDIPFKWHIHYTD-UHFFFAOYSA-N -1 0 489.600 3.498 50 0 JGAARM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2nnc(SCc3ccc(F)cc3)s2)n1 ZINC000008869055 554762875 /nfs/dbraw/zinc/76/28/75/554762875.db2.gz STMZDQVBLSURLA-UHFFFAOYSA-N -1 0 473.964 3.459 50 0 JGAARM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)[O-] ZINC000008876497 554771644 /nfs/dbraw/zinc/77/16/44/554771644.db2.gz WAZDAINOTKGQRW-XWQURZDVSA-N -1 0 489.638 3.181 50 0 biogenic JGAARM CSCC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)[O-] ZINC000008877416 554772710 /nfs/dbraw/zinc/77/27/10/554772710.db2.gz SVCWLYSJJHTXOF-HNNXBMFYSA-N -1 0 463.552 3.215 50 0 biogenic JGAARM CC(C)C[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)[O-] ZINC000008877560 554772886 /nfs/dbraw/zinc/77/28/86/554772886.db2.gz AHKXUIPLLFMHCE-KRWDZBQOSA-N -1 0 457.523 3.380 50 0 biogenic JGAARM CCSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1 ZINC000008917176 554812120 /nfs/dbraw/zinc/81/21/20/554812120.db2.gz OZKJLFFWJPBBLY-UHFFFAOYSA-N -1 0 455.974 3.320 50 0 JGAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])c2ccccc2)CC1 ZINC000008918449 554815087 /nfs/dbraw/zinc/81/50/87/554815087.db2.gz LSBCITXZJYLSEY-PMACEKPBSA-N -1 0 475.586 3.107 50 0 biogenic JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1CC(=O)N(c2cccc3ccccc32)C1 ZINC000008966101 554841907 /nfs/dbraw/zinc/84/19/07/554841907.db2.gz GQAXBVQOXPCSOQ-SFHVURJKSA-N -1 0 487.541 3.422 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc32)C1 ZINC000008966100 554841926 /nfs/dbraw/zinc/84/19/26/554841926.db2.gz GQAXBVQOXPCSOQ-GOSISDBHSA-N -1 0 487.541 3.422 50 0 JGAARM COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)c2c1 ZINC000009033911 554868093 /nfs/dbraw/zinc/86/80/93/554868093.db2.gz LJYTZYVQAJIIFV-NRFANRHFSA-N -1 0 465.506 3.335 50 0 biogenic JGAARM COc1ccccc1-n1[n-]c(C(=O)c2ccccc2)c2c(=O)n(-c3ccccc3OC)c(O)c1-2 ZINC000009075607 554886732 /nfs/dbraw/zinc/88/67/32/554886732.db2.gz ZUZQEZAJBSNUGJ-JTHBVZDNSA-N -1 0 455.470 3.321 50 0 JGAARM Cn1c(SCC(=O)Nc2ccccc2C(=O)[O-])nnc1-c1cc(Br)ccc1O ZINC000009096079 554894515 /nfs/dbraw/zinc/89/45/15/554894515.db2.gz IUFOAHUSTKWJFC-UHFFFAOYSA-N -1 0 463.313 3.379 50 0 JGAARM CCOC(=O)[C@H]1CCCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2C)C1 ZINC000009139197 554934075 /nfs/dbraw/zinc/93/40/75/554934075.db2.gz JVRRNMUXLGUBMY-KRWDZBQOSA-N -1 0 460.552 3.220 50 0 JGAARM C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O ZINC000009167189 554951558 /nfs/dbraw/zinc/95/15/58/554951558.db2.gz HYPKUIZPAUKUBT-VWLOTQADSA-N -1 0 452.474 3.046 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1cccc(C)c1C ZINC000009226112 554998765 /nfs/dbraw/zinc/99/87/65/554998765.db2.gz RFOKKDHXBZJGJT-UHFFFAOYSA-N -1 0 451.504 3.304 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1cccc(SC)c1 ZINC000009226259 554999150 /nfs/dbraw/zinc/99/91/50/554999150.db2.gz DVRYRNSKORCBAP-UHFFFAOYSA-N -1 0 469.544 3.409 50 0 JGAARM CCOc1ccc([C@H]2C/C(=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)cc1 ZINC000009253681 555029145 /nfs/dbraw/zinc/02/91/45/555029145.db2.gz YTVCFXVVNUGBBN-LAFOYAEKSA-N -1 0 468.897 3.074 50 0 JGAARM CN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])[nH]c(=O)n(-c2ccc(Br)cc2)c1=O ZINC000009331742 555101432 /nfs/dbraw/zinc/10/14/32/555101432.db2.gz WYHLFLGEKBLBRL-LJQANCHMSA-N -1 0 467.323 3.053 50 0 biogenic JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 ZINC000009338426 555106703 /nfs/dbraw/zinc/10/67/03/555106703.db2.gz IUHJNEUGTXBCQQ-UHFFFAOYSA-N -1 0 478.530 3.222 50 0 JGAARM CCn1c(CSc2nn(-c3ccccc3)c(=O)[n-]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000009363821 555124522 /nfs/dbraw/zinc/12/45/22/555124522.db2.gz HZKVVWSWMXOXHX-UHFFFAOYSA-N -1 0 498.634 3.397 50 0 JGAARM O=C([O-])C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 ZINC000009495185 555279753 /nfs/dbraw/zinc/27/97/53/555279753.db2.gz DIOLPIQAHCQKHX-UHFFFAOYSA-N -1 0 482.908 3.083 50 0 JGAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 ZINC000009507603 555292464 /nfs/dbraw/zinc/29/24/64/555292464.db2.gz HVAAQCNNTSDYJF-UHFFFAOYSA-N -1 0 466.581 3.003 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c1 ZINC000009509986 555298725 /nfs/dbraw/zinc/29/87/25/555298725.db2.gz KYYUMHGWNQCBEC-UHFFFAOYSA-N -1 0 490.541 3.353 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CN2CCSC2=O)ccc1N1CCCC1 ZINC000009514799 555305671 /nfs/dbraw/zinc/30/56/71/555305671.db2.gz KOAPNSGOQXUNGK-UHFFFAOYSA-N -1 0 490.607 3.204 50 0 JGAARM Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[n-]c(=O)c1NC(=O)c1ccccc1F ZINC000009518092 555311918 /nfs/dbraw/zinc/31/19/18/555311918.db2.gz SECZUIKMJJHIOG-UHFFFAOYSA-N -1 0 481.431 3.493 50 0 JGAARM CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)[N-]c3ccc(OC)c(OC)c3)c2)on1 ZINC000009637495 555345016 /nfs/dbraw/zinc/34/50/16/555345016.db2.gz QIGMTEAPNOFWDL-UHFFFAOYSA-N -1 0 462.480 3.345 50 0 JGAARM CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)[N-]c3cc(OC)ccc3OC)c2)on1 ZINC000009637677 555345574 /nfs/dbraw/zinc/34/55/74/555345574.db2.gz XDOIYYZSMOUSBD-UHFFFAOYSA-N -1 0 462.480 3.345 50 0 JGAARM COc1ccc(CCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)cc1 ZINC000009550329 555348718 /nfs/dbraw/zinc/34/87/18/555348718.db2.gz FOWFLZHBNMUFDL-UHFFFAOYSA-N -1 0 493.535 3.464 50 0 JGAARM CCOC(=O)C[C@@H](NC(=O)Nc1ccc2nc([N-]S(C)(=O)=O)sc2c1)c1ccccc1 ZINC000013348766 555378559 /nfs/dbraw/zinc/37/85/59/555378559.db2.gz GRFVIFOWZUQFLZ-MRXNPFEDSA-N -1 0 462.553 3.484 50 0 JGAARM CCOC(=O)c1[n-]n(C(=O)Nc2ccccc2)c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000013396676 555395162 /nfs/dbraw/zinc/39/51/62/555395162.db2.gz YPCUATVOJGYEHQ-RDJZCZTQSA-N -1 0 474.395 3.030 50 0 JGAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc(NCc2ccco2)s1 ZINC000013402856 555396057 /nfs/dbraw/zinc/39/60/57/555396057.db2.gz HRWWCIXSNQSYIA-MRXNPFEDSA-N -1 0 457.537 3.129 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)ncn1 ZINC000009600858 555424262 /nfs/dbraw/zinc/42/42/62/555424262.db2.gz VQUAHRNFHKEQSR-UHFFFAOYSA-N -1 0 481.303 3.440 50 0 JGAARM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NCc3ccco3)ccc21 ZINC000009781861 555502465 /nfs/dbraw/zinc/50/24/65/555502465.db2.gz NNCUUBKRAYSASL-UHFFFAOYSA-N -1 0 453.520 3.310 50 0 JGAARM Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)[N-]N3C(=O)NC4(CCCCC4)C3=O)cc12 ZINC000009795520 555513037 /nfs/dbraw/zinc/51/30/37/555513037.db2.gz HURGMEILGASWPM-UHFFFAOYSA-N -1 0 455.515 3.493 50 0 JGAARM O=C(CSc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1)NCc1ccc2c(c1)OCO2 ZINC000013578763 555517214 /nfs/dbraw/zinc/51/72/14/555517214.db2.gz CTVDYTONDIHRAF-RTBURBONSA-N -1 0 468.531 3.429 50 0 JGAARM CC(=O)N1N/C(=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)C[C@H]1c1ccc(Cl)cc1 ZINC000013591537 555526088 /nfs/dbraw/zinc/52/60/88/555526088.db2.gz DUHNPYHHEIKGNA-HMNTXPNISA-N -1 0 459.289 3.328 50 0 JGAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(C(C)C)cc4)c(=O)c2=3)cc1Cl ZINC000009837336 555542373 /nfs/dbraw/zinc/54/23/73/555542373.db2.gz ZEHUSZRVNVBJSK-WOJBJXKFSA-N -1 0 455.902 3.404 50 0 JGAARM COC(=O)c1sc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCC2)c(C(=O)OC)c1C ZINC000009971102 555568643 /nfs/dbraw/zinc/56/86/43/555568643.db2.gz SEOWJLJWTPJNCO-UHFFFAOYSA-N -1 0 480.564 3.103 50 0 JGAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(C(C)C)cc1 ZINC000013693322 555588299 /nfs/dbraw/zinc/58/82/99/555588299.db2.gz AYNRKRXPCQSQFD-UHFFFAOYSA-N -1 0 466.581 3.322 50 0 JGAARM O=c1c(C(c2ccccc2Cl)c2c(O)nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000013765441 555613154 /nfs/dbraw/zinc/61/31/54/555613154.db2.gz OABLRWNEVMLYFD-UHFFFAOYSA-N -1 0 490.994 3.036 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1Cl ZINC000010272525 555666519 /nfs/dbraw/zinc/66/65/19/555666519.db2.gz XDYAUXLPUVBBPG-IAGOWNOFSA-N -1 0 481.818 3.299 50 0 JGAARM COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[n-]2)cc1OC ZINC000010272748 555667052 /nfs/dbraw/zinc/66/70/52/555667052.db2.gz QOENRZVORHNTQV-UHFFFAOYSA-N -1 0 495.966 3.004 50 0 JGAARM COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(=O)[n-]2)cc1 ZINC000010272769 555667118 /nfs/dbraw/zinc/66/71/18/555667118.db2.gz OHKVXYJOOWROIU-UHFFFAOYSA-N -1 0 495.966 3.004 50 0 JGAARM COC(=O)[C@@H](C)NC(=O)c1cc(S(=O)(=O)[N-]c2cc(Cl)c(OC)cc2OC)ccc1Cl ZINC000014228233 555735658 /nfs/dbraw/zinc/73/56/58/555735658.db2.gz HGNUAXIGNBDWPT-SNVBAGLBSA-N -1 0 491.349 3.103 50 0 JGAARM 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CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)cc1 ZINC000065116629 569666574 /nfs/dbraw/zinc/66/65/74/569666574.db2.gz OGYWUSAYKIDFKA-UHFFFAOYSA-N -1 0 475.552 3.102 50 0 JGAARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)cc1 ZINC000065137446 569668189 /nfs/dbraw/zinc/66/81/89/569668189.db2.gz CRVFWVPFKVPLQF-UHFFFAOYSA-N -1 0 487.607 3.452 50 0 JGAARM O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)cnc1N1CCC([NH+]2CCCCC2)CC1 ZINC000035397542 569688117 /nfs/dbraw/zinc/68/81/17/569688117.db2.gz RKZBIZGCEAUTQU-UHFFFAOYSA-N -1 0 450.586 3.097 50 0 JGAARM O=C([O-])c1cnc(N2CCC([NH+]3CCCCC3)CC2)c([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000035397912 569688553 /nfs/dbraw/zinc/68/85/53/569688553.db2.gz NMMBPBOHSCQGRQ-UHFFFAOYSA-N -1 0 480.537 3.314 50 0 JGAARM CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])c1C ZINC000035397860 569688651 /nfs/dbraw/zinc/68/86/51/569688651.db2.gz ALVTURGBDSYFAM-UHFFFAOYSA-N -1 0 487.582 3.101 50 0 JGAARM CC(C)OCCC[N@H+](C)C1CCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000035397915 569688662 /nfs/dbraw/zinc/68/86/62/569688662.db2.gz LIIZXNAXHUWMLU-UHFFFAOYSA-N -1 0 490.626 3.296 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCC1 ZINC000035398963 569689277 /nfs/dbraw/zinc/68/92/77/569689277.db2.gz SCXPFHCVVCDCII-UHFFFAOYSA-N -1 0 485.606 3.486 50 0 JGAARM COc1ccccc1N(Cc1nn2c([n-]1)nc(C)cc2=O)C(=O)COc1ccc(Cl)cc1 ZINC000035476788 569697757 /nfs/dbraw/zinc/69/77/57/569697757.db2.gz IZNUIUBUAGEWRY-UHFFFAOYSA-N -1 0 453.886 3.000 50 0 JGAARM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000072191488 569699922 /nfs/dbraw/zinc/69/99/22/569699922.db2.gz JYOFAWVBTZHZOO-CQSZACIVSA-N -1 0 453.524 3.218 50 0 JGAARM CC(C)Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191503 569699923 /nfs/dbraw/zinc/69/99/23/569699923.db2.gz WWOMASUGENDBIT-UHFFFAOYSA-N -1 0 485.541 3.432 50 0 JGAARM 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CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)cc1 ZINC000097931220 569745931 /nfs/dbraw/zinc/74/59/31/569745931.db2.gz WPFIVLIHBDMGGO-ROUUACIJSA-N -1 0 452.858 3.282 50 0 JGAARM CCCc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O ZINC000100134630 569753551 /nfs/dbraw/zinc/75/35/51/569753551.db2.gz HTNYBWOOLHZZTE-QGZVFWFLSA-N -1 0 472.505 3.412 50 0 JGAARM Cn1c2ccccc2c([C@@H](C(=O)[O-])[NH+]2CCN(CCOc3ccc(Cl)cc3)CC2)c1C(=O)[O-] ZINC000036354836 569771828 /nfs/dbraw/zinc/77/18/28/569771828.db2.gz ZBUWWGCJJMZIGZ-QFIPXVFZSA-N -1 0 471.941 3.352 50 0 JGAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(c3ccc(C)cc3C)CC1)cn2CC(=O)[O-] ZINC000036358962 569772246 /nfs/dbraw/zinc/77/22/46/569772246.db2.gz GUOFIJMMHYXWRC-XMMPIXPASA-N -1 0 451.523 3.299 50 0 JGAARM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036360077 569772576 /nfs/dbraw/zinc/77/25/76/569772576.db2.gz CFCMTBPIHHXQLU-IBGZPJMESA-N -1 0 462.428 3.238 50 0 JGAARM 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COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2ccc(Sc3nncs3)cc2)c1 ZINC000040150864 569819766 /nfs/dbraw/zinc/81/97/66/569819766.db2.gz MYHYYSYMTOOANJ-UHFFFAOYSA-N -1 0 465.534 3.063 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(F)(F)F)c1 ZINC000040155176 569820661 /nfs/dbraw/zinc/82/06/61/569820661.db2.gz DXSIKUNIWVNTLR-UHFFFAOYSA-N -1 0 464.487 3.299 50 0 JGAARM O=C([O-])c1c([C@@H](C(=O)[O-])[NH+]2CCN(c3ncccn3)CC2)c2ccccc2n1Cc1ccccc1 ZINC000040284425 569823388 /nfs/dbraw/zinc/82/33/88/569823388.db2.gz CFTLRBUZNRVXNA-QFIPXVFZSA-N -1 0 471.517 3.126 50 0 JGAARM CCn1c(=O)oc2cc([N-]S(=O)(=O)c3cc4c(cc3Br)CCN4C(C)=O)ccc21 ZINC000040451167 569829273 /nfs/dbraw/zinc/82/92/73/569829273.db2.gz NIHCHXSOGQMYEZ-UHFFFAOYSA-N -1 0 480.340 3.087 50 0 JGAARM CC[C@@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2C)c(S(=O)(=O)N[C@@H](C)CC)c1 ZINC000106887941 569855858 /nfs/dbraw/zinc/85/58/58/569855858.db2.gz JFURUEZMQLTHBC-OLZOCXBDSA-N -1 0 466.560 3.280 50 0 JGAARM CC[C@@H](C)NS(=O)(=O)c1cc(NC(=O)[C@H](C)CC)ccc1Oc1c(C)c(C(=O)[O-])nn1C ZINC000106887948 569855874 /nfs/dbraw/zinc/85/58/74/569855874.db2.gz JFURUEZMQLTHBC-CHWSQXEVSA-N -1 0 466.560 3.280 50 0 JGAARM CCOc1ccc2nc(NC(=O)C([O-])=C(C(=O)OC)c3cnc4ccccc4n3)sc2c1 ZINC000198715007 569873898 /nfs/dbraw/zinc/87/38/98/569873898.db2.gz NXLAZEUJNQRWAV-SFHVURJKSA-N -1 0 450.476 3.103 50 0 JGAARM COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000217783446 569881544 /nfs/dbraw/zinc/88/15/44/569881544.db2.gz SDOCXSQWOSYIAQ-QFIPXVFZSA-N -1 0 495.528 3.272 50 0 JGAARM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccs3)[C@@H]2C1=O ZINC000245236926 570057045 /nfs/dbraw/zinc/05/70/45/570057045.db2.gz WTGFPVYQFNVVAD-ZUJXOXRCSA-N -1 0 490.628 3.080 50 0 JGAARM Cc1cc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)[O-])cc3)C2=O)no1 ZINC000245238873 570057602 /nfs/dbraw/zinc/05/76/02/570057602.db2.gz BWAFNWKPDFETKI-BBWFWOEESA-N -1 0 455.492 3.013 50 0 JGAARM O=C1[N-]C(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@H]32)C(=O)N1c1ccccc1 ZINC000247635448 570068678 /nfs/dbraw/zinc/06/86/78/570068678.db2.gz DICLEWSFPBYTGF-LAUBAEHRSA-N -1 0 461.465 3.453 50 0 JGAARM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)cc1 ZINC000248140726 570075329 /nfs/dbraw/zinc/07/53/29/570075329.db2.gz PVNMVFRRIYFKFD-RBJSKKJNSA-N -1 0 482.540 3.216 50 0 JGAARM O=C([O-])COc1ccccc1C=NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000252457419 570081043 /nfs/dbraw/zinc/08/10/43/570081043.db2.gz HMIAVVHDISYHOD-UHFFFAOYSA-N -1 0 487.921 3.368 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)CC1 ZINC000252693357 570094603 /nfs/dbraw/zinc/09/46/03/570094603.db2.gz CVOFDPZGYMOTGP-VMXHOPILSA-N -1 0 469.623 3.074 50 0 JGAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)CC1 ZINC000252694065 570094722 /nfs/dbraw/zinc/09/47/22/570094722.db2.gz HVAOJBHJPLHDQB-MKXGPGLRSA-N -1 0 469.623 3.074 50 0 JGAARM COC(=O)C[C@@H](c1cccnc1)c1c([O-])c([C@H]2OCc3cnc(C)c(O)c32)cc(C(C)=O)c1O ZINC000253413149 570098178 /nfs/dbraw/zinc/09/81/78/570098178.db2.gz TXYDSBFNGBTSSP-SSOJOUAXSA-N -1 0 464.474 3.419 50 0 JGAARM COc1cc([C@H](CC(=O)Nc2ccc3c(c2)OCO3)c2c([O-])cc(C)oc2=O)cc2c1OCO2 ZINC000253470712 570099067 /nfs/dbraw/zinc/09/90/67/570099067.db2.gz AMFVNSOVUCQTIG-HNNXBMFYSA-N -1 0 467.430 3.281 50 0 JGAARM COc1cc([C@H](CC(=O)Nc2ccc3c(c2)OCO3)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253470922 570099191 /nfs/dbraw/zinc/09/91/91/570099191.db2.gz IINFTXRPUJSMAH-AWEZNQCLSA-N -1 0 497.456 3.289 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C ZINC000253609703 570104590 /nfs/dbraw/zinc/10/45/90/570104590.db2.gz AWDRATDZQPNJFN-JJMBRDSGSA-N -1 0 499.714 3.397 50 0 JGAARM C[C@@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000253609701 570104641 /nfs/dbraw/zinc/10/46/41/570104641.db2.gz AWDRATDZQPNJFN-BWSDVHPOSA-N -1 0 499.714 3.397 50 0 JGAARM CCOC(=O)c1sc(N=Nc2c(O)c(C(=O)[O-])cc3ccccc32)c(C(=O)OCC)c1C ZINC000254903599 570106381 /nfs/dbraw/zinc/10/63/81/570106381.db2.gz JGKFMQUCDUIJQZ-UHFFFAOYSA-N -1 0 456.476 3.277 50 0 JGAARM COc1ccc([C@H](CC(=O)NCc2nc3ccccc3[nH]2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263587591 570172152 /nfs/dbraw/zinc/17/21/52/570172152.db2.gz IUIXIHCPGDDXPQ-INIZCTEOSA-N -1 0 493.516 3.394 50 0 JGAARM C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[n-]c(=S)n(CCCN2CCCC2=O)c3=O)[C@H]1C ZINC000334158843 570184402 /nfs/dbraw/zinc/18/44/02/570184402.db2.gz PKDZSDJUKZRTQJ-GJYPPUQNSA-N -1 0 456.612 3.252 50 0 JGAARM C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)[n-]c(=S)n(CCCN2CCCC2=O)c3=O)[C@H]1C ZINC000334158844 570184437 /nfs/dbraw/zinc/18/44/37/570184437.db2.gz PKDZSDJUKZRTQJ-JTDSTZFVSA-N -1 0 456.612 3.252 50 0 JGAARM CCOc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCN(C(=O)c3ccco3)CC2)cc1OC ZINC000022627397 126345198 /nfs/dbraw/zinc/34/51/98/126345198.db2.gz HYVGIZFDLBBBLQ-HXUWFJFHSA-N -1 0 497.577 3.353 50 0 JGAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000000678805 193893633 /nfs/dbraw/zinc/89/36/33/193893633.db2.gz VGDGARXGTZFVGB-UHFFFAOYSA-N -1 0 451.715 3.489 50 0 JGAARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000000682028 193894626 /nfs/dbraw/zinc/89/46/26/193894626.db2.gz IZLXWJMVJSWTPL-KGENOOAVSA-N -1 0 457.486 3.483 50 0 JGAARM O=C([O-])c1ccccc1NC(=O)CN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000000990738 193998517 /nfs/dbraw/zinc/99/85/17/193998517.db2.gz QTIXFMZQTHHLFK-SNDHGLFQSA-N -1 0 452.466 3.216 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)no1 ZINC000001114247 194029075 /nfs/dbraw/zinc/02/90/75/194029075.db2.gz MMYQVTSZIVFREF-UHFFFAOYSA-N -1 0 472.342 3.347 50 0 JGAARM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)cc1 ZINC000001165864 194057346 /nfs/dbraw/zinc/05/73/46/194057346.db2.gz NEPZPLQRELLIMO-UHFFFAOYSA-N -1 0 478.548 3.314 50 0 JGAARM O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000001248243 194079579 /nfs/dbraw/zinc/07/95/79/194079579.db2.gz OKRAWPQZQIKYFL-UHFFFAOYSA-N -1 0 478.508 3.338 50 0 JGAARM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=S)n(-c4ccccc4Cl)c1=O)N(C)CC3)OCO2 ZINC000001320974 194084848 /nfs/dbraw/zinc/08/48/48/194084848.db2.gz AMTIHLRXBJFTRO-KRWDZBQOSA-N -1 0 473.938 3.195 50 0 biogenic JGAARM COC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(C)cc(-n3nc4ccccc4n3)c2OC)cc1 ZINC000001428643 194119568 /nfs/dbraw/zinc/11/95/68/194119568.db2.gz BPVABKLNOPKCKS-UHFFFAOYSA-N -1 0 482.518 3.090 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(C)c4)CC3)cc21 ZINC000001440193 194120868 /nfs/dbraw/zinc/12/08/68/194120868.db2.gz PYRGAQAVLCGCTA-UHFFFAOYSA-N -1 0 496.564 3.004 50 0 JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)s1 ZINC000001770478 194136544 /nfs/dbraw/zinc/13/65/44/194136544.db2.gz HJAANFQIYFQLEF-UHFFFAOYSA-N -1 0 456.505 3.260 50 0 JGAARM Cc1ccc(N2C(=O)N[C@](NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1C ZINC000002422269 194160962 /nfs/dbraw/zinc/16/09/62/194160962.db2.gz JFGBXXSUVGIRIN-QGZVFWFLSA-N -1 0 461.849 3.455 50 0 JGAARM O=C([O-])c1ccc(Cn2c(=O)c3sccc3nc2SCC(=O)NCc2ccco2)cc1 ZINC000002932486 194173702 /nfs/dbraw/zinc/17/37/02/194173702.db2.gz IYUGEWHZVPJNER-UHFFFAOYSA-N -1 0 455.517 3.206 50 0 JGAARM CSCC[C@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000002994584 194197719 /nfs/dbraw/zinc/19/77/19/194197719.db2.gz HYVGYNVPDADYCV-UROBUVALSA-N -1 0 467.341 3.136 50 0 JGAARM O=C(OCc1ccccc1)c1cnc(=NNS(=O)(=O)c2ccc(F)cc2)[n-]c1C(F)(F)F ZINC000003149408 194232519 /nfs/dbraw/zinc/23/25/19/194232519.db2.gz VVZMXTQIJQGYLP-UHFFFAOYSA-N -1 0 470.404 3.297 50 0 JGAARM CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2O)cc1 ZINC000003220261 194241971 /nfs/dbraw/zinc/24/19/71/194241971.db2.gz SNBHDNRVDPWBPO-UHFFFAOYSA-N -1 0 489.531 3.008 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)N2CCc3ccccc32)cc1OC ZINC000003320402 194280895 /nfs/dbraw/zinc/28/08/95/194280895.db2.gz WZLCIVCOHBSEPK-UHFFFAOYSA-N -1 0 496.541 3.251 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2CCCC2)cc1 ZINC000003398404 194312207 /nfs/dbraw/zinc/31/22/07/194312207.db2.gz KIXTYJSTDYZYQP-UHFFFAOYSA-N -1 0 489.623 3.061 50 0 JGAARM CC(=O)Nc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000003961467 194367710 /nfs/dbraw/zinc/36/77/10/194367710.db2.gz UDBDQWFXTYJABA-YADHBBJMSA-N -1 0 490.468 3.119 50 0 JGAARM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-] ZINC000003978006 194368116 /nfs/dbraw/zinc/36/81/16/194368116.db2.gz YFAGHNZHGGCZAX-JKIFEVAISA-N -1 0 470.334 3.202 50 0 biogenic,fda JGAARM CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000009059119 194516872 /nfs/dbraw/zinc/51/68/72/194516872.db2.gz UNYXUWKZLGLQBX-RBUKOAKNSA-N -1 0 452.511 3.031 50 0 biogenic JGAARM Cc1c(Cl)cccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000009674774 194881467 /nfs/dbraw/zinc/88/14/67/194881467.db2.gz IWLMVNOILIGVLE-SJORKVTESA-N -1 0 476.718 3.343 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)nc(OC)n1 ZINC000009886163 195014887 /nfs/dbraw/zinc/01/48/87/195014887.db2.gz TYEBUFLUQCPBQS-UHFFFAOYSA-N -1 0 492.941 3.274 50 0 JGAARM Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(C)c1 ZINC000012605818 195051261 /nfs/dbraw/zinc/05/12/61/195051261.db2.gz LAEKAWLZGVXPEI-MRXNPFEDSA-N -1 0 454.508 3.078 50 0 JGAARM C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O ZINC000012686060 195086002 /nfs/dbraw/zinc/08/60/02/195086002.db2.gz DFQAWQUGESDOHZ-RUZDIDTESA-N -1 0 452.474 3.046 50 0 JGAARM CC(C)CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(=O)[O-])cs3)CC2)cc1 ZINC000012798069 195137504 /nfs/dbraw/zinc/13/75/04/195137504.db2.gz RMFKYWCEKWRAHB-UHFFFAOYSA-N -1 0 466.581 3.018 50 0 JGAARM Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](C(=O)NCC(=O)[O-])c4ccccc4)c(C)c3cc2c1C ZINC000012886563 195170719 /nfs/dbraw/zinc/17/07/19/195170719.db2.gz YRCQQJWAVBBIPY-XMMPIXPASA-N -1 0 476.485 3.065 50 0 biogenic JGAARM Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])c12)OC(C)(C)CC3 ZINC000012889257 195172056 /nfs/dbraw/zinc/17/20/56/195172056.db2.gz RNQGLADNZZASLE-SFHVURJKSA-N -1 0 465.502 3.396 50 0 biogenic JGAARM COc1cc2c(c3oc(=O)c(CCC(=O)N4CCC[C@H](C(=O)[O-])C4)c(C)c13)CCC(C)(C)O2 ZINC000012893600 195174207 /nfs/dbraw/zinc/17/42/07/195174207.db2.gz LGMJHIIQTGTXJE-HNNXBMFYSA-N -1 0 457.523 3.469 50 0 biogenic JGAARM Cc1cccc(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)C[C@H]2C)c1 ZINC000020642631 195193709 /nfs/dbraw/zinc/19/37/09/195193709.db2.gz FTMPTGJZCNRJMY-DYESRHJHSA-N -1 0 461.591 3.180 50 0 JGAARM O=C([O-])[C@H](c1c[nH]c2cc(Br)ccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000020731637 195210704 /nfs/dbraw/zinc/21/07/04/195210704.db2.gz MCLZHVWOJDKSRJ-IBGZPJMESA-N -1 0 478.368 3.063 50 0 JGAARM CCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(F)c(C)c3)c(=O)[n-]2)cc1 ZINC000020860914 195233224 /nfs/dbraw/zinc/23/32/24/195233224.db2.gz IWSARSLDXYBDSN-UHFFFAOYSA-N -1 0 461.540 3.343 50 0 JGAARM COc1ccc(OC)c(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[n-]2)c1 ZINC000020860955 195233297 /nfs/dbraw/zinc/23/32/97/195233297.db2.gz WLUHZKKRAIFIAN-UHFFFAOYSA-N -1 0 495.966 3.004 50 0 JGAARM CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])c3ccc(OC(C)C)cc3)cc2C[C@@H]1C ZINC000020936204 195252859 /nfs/dbraw/zinc/25/28/59/195252859.db2.gz TTYKQZKUVRLTOG-BTYIYWSLSA-N -1 0 460.552 3.266 50 0 JGAARM CCOC(=O)c1cccc([N-]S(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCC(C)CC2)c1 ZINC000021030238 195269706 /nfs/dbraw/zinc/26/97/06/195269706.db2.gz VKJKEBLQDXNWKP-UHFFFAOYSA-N -1 0 461.584 3.492 50 0 JGAARM CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3nccs3)[n-]c2=O)cc1 ZINC000021156374 195284933 /nfs/dbraw/zinc/28/49/33/195284933.db2.gz RRRYCVHCTZHCAR-UHFFFAOYSA-N -1 0 464.594 3.133 50 0 JGAARM COc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[n-]n32)cc1Cl ZINC000021911354 195329539 /nfs/dbraw/zinc/32/95/39/195329539.db2.gz XTJVPLGAVVBLDD-UHFFFAOYSA-N -1 0 485.909 3.206 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000058475681 195380064 /nfs/dbraw/zinc/38/00/64/195380064.db2.gz BHTRKEVKTKCXOH-QKWMLZQFSA-N -1 0 499.714 3.397 50 0 JGAARM Cc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)n1 ZINC000064565389 195441002 /nfs/dbraw/zinc/44/10/02/195441002.db2.gz QQBZWKAONZDKHS-SJORKVTESA-N -1 0 467.283 3.301 50 0 JGAARM O=c1c(C(c2ccc(Cl)cc2)c2c(O)nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000102799665 130308553 /nfs/dbraw/zinc/30/85/53/130308553.db2.gz UAYCSIBBMAZQQU-UHFFFAOYSA-N -1 0 490.994 3.036 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000102819945 130316019 /nfs/dbraw/zinc/31/60/19/130316019.db2.gz GGPQCHVNGRHCAI-HZPDHXFCSA-N -1 0 471.246 3.132 50 0 JGAARM C/C=C(\C)C(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3ccc(F)c(F)c3)c2C(=O)OC)C1 ZINC000014978971 518482413 /nfs/dbraw/zinc/48/24/13/518482413.db2.gz RGJNDEZJBJUFFL-NYYWCZLTSA-N -1 0 470.519 3.465 50 0 JGAARM CC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260773 518591323 /nfs/dbraw/zinc/59/13/23/518591323.db2.gz BIMWSQGEXOGLKF-UHFFFAOYSA-N -1 0 495.624 3.442 50 0 JGAARM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCCC2)ccc1OC ZINC000016650614 521747246 /nfs/dbraw/zinc/74/72/46/521747246.db2.gz SVOTXQFRCNIHEZ-UHFFFAOYSA-N -1 0 459.568 3.262 50 0 JGAARM CCc1cccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCOCC3)c2)c1 ZINC000033307907 521772871 /nfs/dbraw/zinc/77/28/71/521772871.db2.gz ALWPHMJVIAFDSQ-UHFFFAOYSA-N -1 0 474.608 3.142 50 0 JGAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cccc(F)c1)CN(C(=O)C1=CCCC1)CC2 ZINC000014953126 521792264 /nfs/dbraw/zinc/79/22/64/521792264.db2.gz NSOUZNRCBRMCSR-UHFFFAOYSA-N -1 0 464.540 3.470 50 0 JGAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(C(=O)C(=O)CC(C)C)CC2 ZINC000012328748 521792850 /nfs/dbraw/zinc/79/28/50/521792850.db2.gz DDDNFQGCVRNXQT-UHFFFAOYSA-N -1 0 492.619 3.452 50 0 JGAARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3cccc(F)c3)c1)NC(=O)CCC2=O ZINC000033276722 522706441 /nfs/dbraw/zinc/70/64/41/522706441.db2.gz VCWVMNJGLCIGRD-UHFFFAOYSA-N -1 0 472.498 3.434 50 0 JGAARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3ccccc3OC)c1)NC(=O)CCC2=O ZINC000033276767 522706608 /nfs/dbraw/zinc/70/66/08/522706608.db2.gz QKDZRXIATOHNIW-UHFFFAOYSA-N -1 0 484.534 3.303 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)nc(OC)n1 ZINC000016346958 522756710 /nfs/dbraw/zinc/75/67/10/522756710.db2.gz NNVIPOVZVBJYMX-UHFFFAOYSA-N -1 0 473.511 3.256 50 0 JGAARM COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1 ZINC000006088850 523390829 /nfs/dbraw/zinc/39/08/29/523390829.db2.gz JLXZRKZTIZHLLO-LFYBBSHMSA-N -1 0 472.548 3.319 50 0 JGAARM CN(C(=O)COC(=O)c1ccccc1[N-]S(C)(=O)=O)[C@]1(c2ccccc2Cl)CCCCC1=O ZINC000021736429 523830606 /nfs/dbraw/zinc/83/06/06/523830606.db2.gz YIAKWPPHEWNWHL-QHCPKHFHSA-N -1 0 492.981 3.365 50 0 JGAARM CCc1ccc(S(=O)(=O)[N-]c2cc3c(cc2Oc2ccccc2)n(C)c(=O)c(=O)n3C)cc1 ZINC000033265746 524017287 /nfs/dbraw/zinc/01/72/87/524017287.db2.gz GXWWTWZFHLBMRH-UHFFFAOYSA-N -1 0 465.531 3.393 50 0 JGAARM COc1ccc(CNC(=O)Cc2csc([N-]S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 ZINC000016953761 524054954 /nfs/dbraw/zinc/05/49/54/524054954.db2.gz PWIBDHHCBVWFHJ-UHFFFAOYSA-N -1 0 451.957 3.465 50 0 JGAARM COc1ccc(N2C(=O)C(=Cc3cc(OC)c(OCC(=O)[O-])cc3Br)NC2=S)cc1 ZINC000033334358 524383343 /nfs/dbraw/zinc/38/33/43/524383343.db2.gz KRHZDYVISMAFSW-VIZOYTHASA-N -1 0 493.335 3.192 50 0 JGAARM Cc1cccc(N2CCN(c3cc(C(=O)[O-])c4cc(NS(C)(=O)=O)ccc4n3)CC2)c1C ZINC000032985192 524560769 /nfs/dbraw/zinc/56/07/69/524560769.db2.gz KAHVBDISVNUDLP-UHFFFAOYSA-N -1 0 454.552 3.248 50 0 JGAARM COc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])ccc2N2CCOCC2)cc1 ZINC000016426138 524626973 /nfs/dbraw/zinc/62/69/73/524626973.db2.gz YABHCZIOYZEIKI-RTWAWAEBSA-N -1 0 479.533 3.390 50 0 JGAARM COc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])ccc2N2CCOCC2)cc1 ZINC000016426148 524627423 /nfs/dbraw/zinc/62/74/23/524627423.db2.gz YABHCZIOYZEIKI-LEWJYISDSA-N -1 0 479.533 3.390 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCCO3)c1 ZINC000012521362 524645775 /nfs/dbraw/zinc/64/57/75/524645775.db2.gz ZCXXXHGJGMEZBM-UHFFFAOYSA-N -1 0 454.504 3.197 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc3c(c2)C(C)(C)CN3CC(=O)N2CCCC2)c1 ZINC000033129752 524870514 /nfs/dbraw/zinc/87/05/14/524870514.db2.gz VTXSJSHKWKGBTJ-UHFFFAOYSA-N -1 0 473.595 3.225 50 0 JGAARM C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3C(F)(F)F)cc2)C1=O ZINC000011904174 525164507 /nfs/dbraw/zinc/16/45/07/525164507.db2.gz WGAOQUJNXCDWKM-SNVBAGLBSA-N -1 0 482.889 3.472 50 0 JGAARM Cc1cc(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)c(C)c(=O)oc2c1 ZINC000002131653 525378631 /nfs/dbraw/zinc/37/86/31/525378631.db2.gz MMKYMEZOBIWZRU-MGPUTAFESA-N -1 0 478.501 3.485 50 0 biogenic JGAARM Cc1cc(S(=O)(=O)[N-]c2cc3c(cc2Oc2ccccc2)n(C)c(=O)c(=O)n3C)ccc1F ZINC000033265737 525420662 /nfs/dbraw/zinc/42/06/62/525420662.db2.gz WISMBZHPIVWIOZ-UHFFFAOYSA-N -1 0 469.494 3.278 50 0 JGAARM CSCC[C@@H](NC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br)C(=O)[O-] ZINC000027551399 525547767 /nfs/dbraw/zinc/54/77/67/525547767.db2.gz MSOCWTTZQCIBFV-YLQKULKDSA-N -1 0 467.341 3.136 50 0 JGAARM Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3OCCO)cc2)cc1 ZINC000048310820 525626188 /nfs/dbraw/zinc/62/61/88/525626188.db2.gz RLIJCWBHDYPNCX-UHFFFAOYSA-N -1 0 481.523 3.074 50 0 JGAARM Cc1c(Cc2ccccc2)c(=O)oc2c3c(cc(OCC(=O)NCC(=O)[O-])c12)OC(C)(C)CC3 ZINC000008880073 525739866 /nfs/dbraw/zinc/73/98/66/525739866.db2.gz FWMDSJSONAATOA-UHFFFAOYSA-N -1 0 465.502 3.375 50 0 biogenic JGAARM Cc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002134676 526145960 /nfs/dbraw/zinc/14/59/60/526145960.db2.gz XSOZSNCTPXARBQ-VBKZILBWSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM O=C(CN1C(=O)COc2ccccc21)Nc1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1 ZINC000021883103 526709784 /nfs/dbraw/zinc/70/97/84/526709784.db2.gz AZPXJXAEJHJYTL-UHFFFAOYSA-N -1 0 494.554 3.461 50 0 JGAARM O=C(CSc1nnc2c3ccccc3[nH]c2n1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002995395 527088611 /nfs/dbraw/zinc/08/86/11/527088611.db2.gz FFITYZMMPUNGAM-UHFFFAOYSA-N -1 0 497.587 3.494 50 0 JGAARM O=C(Nc1ccc(F)cc1)c1nnc(C[N-]S(=O)(=O)c2ccc(Br)s2)s1 ZINC000064991555 527205352 /nfs/dbraw/zinc/20/53/52/527205352.db2.gz AOXYITIPIODSBG-UHFFFAOYSA-N -1 0 477.362 3.232 50 0 JGAARM O=C(Cc1ccc([N-]S(=O)(=O)c2ccccc2Br)cc1)NCC(F)(F)F ZINC000044038297 527237162 /nfs/dbraw/zinc/23/71/62/527237162.db2.gz OJFJJNHHGDDFMH-UHFFFAOYSA-N -1 0 451.264 3.471 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000012507902 527257557 /nfs/dbraw/zinc/25/75/57/527257557.db2.gz UXJWUFFDZVDWQV-KRWDZBQOSA-N -1 0 480.550 3.160 50 0 JGAARM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1 ZINC000016346206 527259213 /nfs/dbraw/zinc/25/92/13/527259213.db2.gz UKWKRZCGJFCYGL-XBXARRHUSA-N -1 0 494.646 3.305 50 0 JGAARM Cn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)ccc1=O ZINC000016045447 527548194 /nfs/dbraw/zinc/54/81/94/527548194.db2.gz WLGOUBSDVJPYLW-UHFFFAOYSA-N -1 0 453.307 3.140 50 0 JGAARM O=C([O-])CCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000014632675 527592451 /nfs/dbraw/zinc/59/24/51/527592451.db2.gz NUHRPLKTAAVHCZ-UHFFFAOYSA-N -1 0 487.549 3.066 50 0 JGAARM O=C([O-])CN1c2ccccc2OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O ZINC000033369294 527611473 /nfs/dbraw/zinc/61/14/73/527611473.db2.gz MGCGNHLLVHXTIS-NRFANRHFSA-N -1 0 458.470 3.404 50 0 JGAARM COc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc(OC)c1OC ZINC000000640802 553723748 /nfs/dbraw/zinc/72/37/48/553723748.db2.gz ZVWZQYXZSJKDGH-UHFFFAOYSA-N -1 0 472.523 3.172 50 0 JGAARM Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(Br)c1 ZINC000000942854 553877862 /nfs/dbraw/zinc/87/78/62/553877862.db2.gz PLWFLKTUOIOKQZ-UHFFFAOYSA-N -1 0 477.340 3.366 50 0 JGAARM Cc1c2occ(C(C)(C)C)c2cc2c(C)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc12 ZINC000002113951 554052260 /nfs/dbraw/zinc/05/22/60/554052260.db2.gz JMOWXWVVSVIBKV-SFHVURJKSA-N -1 0 485.537 3.014 50 0 biogenic JGAARM Cc1c(O)ccc2c(C)c(CCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc12 ZINC000002127971 554058791 /nfs/dbraw/zinc/05/87/91/554058791.db2.gz OKYKXBCOGZRQEQ-FQEVSTJZSA-N -1 0 464.474 3.047 50 0 biogenic JGAARM COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2cc1Cl ZINC000002128829 554059197 /nfs/dbraw/zinc/05/91/97/554059197.db2.gz SESXRBGAGSCTCI-IBGZPJMESA-N -1 0 484.892 3.305 50 0 biogenic JGAARM Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(C)c2oc1=O ZINC000002130341 554059931 /nfs/dbraw/zinc/05/99/31/554059931.db2.gz YJAXREVEYXNNRU-YCRPNKLZSA-N -1 0 478.501 3.485 50 0 biogenic JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)no1 ZINC000002135738 554061667 /nfs/dbraw/zinc/06/16/67/554061667.db2.gz DSIJIXGUVHQPBP-UHFFFAOYSA-N -1 0 485.341 3.266 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)n1 ZINC000002151771 554070221 /nfs/dbraw/zinc/07/02/21/554070221.db2.gz YGYVRPKVIZMLQF-UHFFFAOYSA-N -1 0 458.569 3.032 50 0 JGAARM CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002160785 554073984 /nfs/dbraw/zinc/07/39/84/554073984.db2.gz VOKULIPOWQVFNM-NRFANRHFSA-N -1 0 478.501 3.432 50 0 biogenic JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)s1 ZINC000002186572 554083286 /nfs/dbraw/zinc/08/32/86/554083286.db2.gz MSKVYWUEYDHWBP-MDWZMJQESA-N -1 0 473.605 3.428 50 0 aggregator JGAARM CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1 ZINC000002284389 554132349 /nfs/dbraw/zinc/13/23/49/554132349.db2.gz NSXFJCDSAKVHQG-UHFFFAOYSA-N -1 0 459.528 3.126 50 0 JGAARM CC(C)[C@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(SCC(=O)[O-])n23)CO1 ZINC000002313514 554144348 /nfs/dbraw/zinc/14/43/48/554144348.db2.gz BBECXIBQSZCZIS-OAHLLOKOSA-N -1 0 470.576 3.428 50 0 JGAARM O=C([O-])CCCCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 ZINC000002344757 554158100 /nfs/dbraw/zinc/15/81/00/554158100.db2.gz CQZOLSNRNSGRIR-GXDHUFHOSA-N -1 0 493.310 3.303 50 0 JGAARM COC(=O)[C@@H](Cc1ccccc1)n1c(C)cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000002638224 554258650 /nfs/dbraw/zinc/25/86/50/554258650.db2.gz PQIUUZHSTCQGGK-JOCHJYFZSA-N -1 0 454.548 3.489 50 0 JGAARM Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]c(=O)c1NC(=O)c1cccs1 ZINC000002712459 554297626 /nfs/dbraw/zinc/29/76/26/554297626.db2.gz YHVQJEHPAWMDGT-UHFFFAOYSA-N -1 0 485.469 3.295 50 0 JGAARM O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1[N-]C(=O)c1ccccn1)Nc1ccc(Cl)cc1 ZINC000002727930 554313526 /nfs/dbraw/zinc/31/35/26/554313526.db2.gz BMKPOULKEYSXAR-IBGZPJMESA-N -1 0 479.949 3.411 50 0 JGAARM CS(=O)(=O)N1CCC[C@H](c2nnc([N-]c3ccn(Cc4c(F)cccc4Cl)n3)s2)C1 ZINC000002730684 554314682 /nfs/dbraw/zinc/31/46/82/554314682.db2.gz NERWDGALGWRNBQ-LBPRGKRZSA-N -1 0 470.983 3.458 50 0 JGAARM Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2C)cc1 ZINC000002837949 554370927 /nfs/dbraw/zinc/37/09/27/554370927.db2.gz WNYIXTDTSOWYME-CQSZACIVSA-N -1 0 453.524 3.044 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000002852475 554380289 /nfs/dbraw/zinc/38/02/89/554380289.db2.gz MTBIPUBEWXYHFZ-UHFFFAOYSA-N -1 0 453.405 3.342 50 0 JGAARM NC(=O)C1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccccc2Cl)c3=O)CC1 ZINC000002969743 554413660 /nfs/dbraw/zinc/41/36/60/554413660.db2.gz JHMWQSVFEOFXPU-UHFFFAOYSA-N -1 0 456.955 3.098 50 0 JGAARM O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cn2c(=S)[n-]c3cc4c(cc3c2=O)OCO4)cc1 ZINC000002975424 554415813 /nfs/dbraw/zinc/41/58/13/554415813.db2.gz UBZJSNNEXHOOOC-UHFFFAOYSA-N -1 0 489.509 3.121 50 0 JGAARM O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[n-]c(=S)n(Cc1cccc(Br)c1)c2=O ZINC000003632165 554469031 /nfs/dbraw/zinc/46/90/31/554469031.db2.gz RXUXJWHMDLVEEM-INIZCTEOSA-N -1 0 474.380 3.405 50 0 JGAARM O=c1c2cc(N3CCOCC3)ccc2[n-]c(=S)n1CCCN1CCN(c2ccccc2F)CC1 ZINC000004004915 554472181 /nfs/dbraw/zinc/47/21/81/554472181.db2.gz KKXKUKPDPOSGEG-UHFFFAOYSA-N -1 0 483.613 3.247 50 0 JGAARM CS(=O)(=O)N1CCC(c2nc(=O)c3sc4nc(C(F)F)cc(C5CC5)c4c3[n-]2)CC1 ZINC000006150618 554512104 /nfs/dbraw/zinc/51/21/04/554512104.db2.gz IPVJHZJFNBPSLV-UHFFFAOYSA-N -1 0 454.524 3.487 50 0 JGAARM CSCC[C@H](NC(=O)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@H]1C(C)C)C(C)C)C(=O)[O-] ZINC000008772035 554671848 /nfs/dbraw/zinc/67/18/48/554671848.db2.gz JZRPXJIQVCQIPT-CGTJXYLNSA-N -1 0 464.588 3.176 50 0 JGAARM CC(C)[C@@H](C(=O)N[C@@H](C(=O)[O-])c1ccccc1)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000008789179 554681410 /nfs/dbraw/zinc/68/14/10/554681410.db2.gz AGEVFDPCVCSAAH-BUEREQSYSA-N -1 0 488.544 3.170 50 0 biogenic JGAARM CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000008789824 554682716 /nfs/dbraw/zinc/68/27/16/554682716.db2.gz LWGYAZPEGOXNGS-LHXIGDLBSA-N -1 0 482.581 3.234 50 0 biogenic JGAARM CC(C)C[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000008790314 554683621 /nfs/dbraw/zinc/68/36/21/554683621.db2.gz AWHFYSBANOKGMC-BTRQGYIVSA-N -1 0 469.623 3.074 50 0 JGAARM C[C@H](Sc1nc2ccccc2n1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000008808002 554687527 /nfs/dbraw/zinc/68/75/27/554687527.db2.gz LESOTLJKTQWJCI-AWEZNQCLSA-N -1 0 468.564 3.283 50 0 JGAARM Cc1c(CCC(=O)[O-])n2ccccc2c1C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000008850709 554747944 /nfs/dbraw/zinc/74/79/44/554747944.db2.gz UFMQIRPRTSEEIJ-IRXDYDNUSA-N -1 0 484.574 3.294 50 0 JGAARM CCOc1cc(/C=c2\sc3nc4c(cccc4C)n3c2=O)cc(Br)c1OCC(=O)[O-] ZINC000008854961 554750570 /nfs/dbraw/zinc/75/05/70/554750570.db2.gz QEXXFWNUCWJQKH-SXGWCWSVSA-N -1 0 489.347 3.390 50 0 JGAARM C[C@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009023025 554867164 /nfs/dbraw/zinc/86/71/64/554867164.db2.gz UZCRMGKGKGZKJW-ZDUSSCGKSA-N -1 0 492.460 3.063 50 0 JGAARM O=C([O-])[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)c1ccccc1 ZINC000009059116 554877656 /nfs/dbraw/zinc/87/76/56/554877656.db2.gz OXFHEUYCZURJDE-NZQKXSOJSA-N -1 0 472.501 3.358 50 0 JGAARM CCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)nc(OC)n2)cc1 ZINC000009096284 554894662 /nfs/dbraw/zinc/89/46/62/554894662.db2.gz CRLDEJKGRPGKIS-UHFFFAOYSA-N -1 0 472.523 3.336 50 0 JGAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F ZINC000009129104 554926779 /nfs/dbraw/zinc/92/67/79/554926779.db2.gz ZWNFTIBFECTHFF-HXUWFJFHSA-N -1 0 477.517 3.429 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 ZINC000009151961 554939267 /nfs/dbraw/zinc/93/92/67/554939267.db2.gz BERQTTFOWVAOPE-UHFFFAOYSA-N -1 0 454.527 3.292 50 0 JGAARM CC(=O)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)cc1 ZINC000009153265 554942700 /nfs/dbraw/zinc/94/27/00/554942700.db2.gz YCSLCCNNKQZKRU-UHFFFAOYSA-N -1 0 453.451 3.020 50 0 JGAARM Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009260582 555034962 /nfs/dbraw/zinc/03/49/62/555034962.db2.gz YBUOPPYXVOGZSI-UHFFFAOYSA-N -1 0 494.360 3.481 50 0 JGAARM COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000009260547 555035036 /nfs/dbraw/zinc/03/50/36/555035036.db2.gz PKCSZOCBBIAJHD-VIZOYTHASA-N -1 0 479.258 3.153 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc1Cl ZINC000009274237 555046589 /nfs/dbraw/zinc/04/65/89/555046589.db2.gz LJIDNRRNGBSHDJ-UHFFFAOYSA-N -1 0 463.924 3.402 50 0 JGAARM COc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)[N-]c1ccc(I)cc1 ZINC000009285226 555059351 /nfs/dbraw/zinc/05/93/51/555059351.db2.gz YVYCJHOQXVTJQR-UHFFFAOYSA-N -1 0 472.304 3.449 50 0 JGAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1cccc(F)c1 ZINC000009336531 555104222 /nfs/dbraw/zinc/10/42/22/555104222.db2.gz MFEBZFBUOZTBMC-UHFFFAOYSA-N -1 0 492.550 3.440 50 0 JGAARM Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)nn1-c1ccccc1F ZINC000009367421 555129455 /nfs/dbraw/zinc/12/94/55/555129455.db2.gz NVUROXGDENFKIY-UHFFFAOYSA-N -1 0 485.522 3.190 50 0 JGAARM COc1ccc(C(=O)N2CCO[C@@H](C)C2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000009468146 555246995 /nfs/dbraw/zinc/24/69/95/555246995.db2.gz ZMUOLYKTDIAGFP-ZDUSSCGKSA-N -1 0 469.357 3.119 50 0 JGAARM Cc1c(NC(=O)c2cccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009495533 555280206 /nfs/dbraw/zinc/28/02/06/555280206.db2.gz JRAUFQWKSNQRGY-RTWAWAEBSA-N -1 0 474.517 3.342 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C1CCN(C(=O)c2cccs2)CC1 ZINC000009516108 555307675 /nfs/dbraw/zinc/30/76/75/555307675.db2.gz VVXFATCRKCJZGC-UHFFFAOYSA-N -1 0 476.605 3.496 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)Cc4ccccc4Cl)CC3)cc21 ZINC000009550295 555348754 /nfs/dbraw/zinc/34/87/54/555348754.db2.gz BAVPBKWQDGBWES-UHFFFAOYSA-N -1 0 471.916 3.403 50 0 JGAARM Cc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000009550259 555348810 /nfs/dbraw/zinc/34/88/10/555348810.db2.gz ZJJVXIWZHCJIQT-GOSISDBHSA-N -1 0 450.944 3.379 50 0 JGAARM CCOC(=O)CCNC(=O)Nc1cc2sc([N-]S(=O)(=O)c3ccccc3)nc2c(OC)c1 ZINC000013349561 555379971 /nfs/dbraw/zinc/37/99/71/555379971.db2.gz UYJKDMGIDSVTPB-UHFFFAOYSA-N -1 0 478.552 3.180 50 0 JGAARM COc1cccc(N2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4c(C)noc4C)cc3)CC2)c1 ZINC000009680215 555407664 /nfs/dbraw/zinc/40/76/64/555407664.db2.gz MKBSPEVZNPBTSU-UHFFFAOYSA-N -1 0 470.551 3.063 50 0 JGAARM CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)[O-] ZINC000009610507 555441065 /nfs/dbraw/zinc/44/10/65/555441065.db2.gz RUZJWVXDUHDEDT-UHFFFAOYSA-N -1 0 467.341 3.028 50 0 JGAARM Cc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000009714973 555445705 /nfs/dbraw/zinc/44/57/05/555445705.db2.gz OCLCVXKCRYJOJM-UHFFFAOYSA-N -1 0 465.380 3.124 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCC(=O)N3CCCC3)ccc2Cl)cc1 ZINC000009715690 555448297 /nfs/dbraw/zinc/44/82/97/555448297.db2.gz NYWWQOJCPLGEJB-UHFFFAOYSA-N -1 0 479.986 3.282 50 0 JGAARM COC([O-])=NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 ZINC000009722604 555454124 /nfs/dbraw/zinc/45/41/24/555454124.db2.gz PPOMNWIYRPEYPQ-UHFFFAOYSA-N -1 0 479.580 3.450 50 0 JGAARM CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000009631568 555460677 /nfs/dbraw/zinc/46/06/77/555460677.db2.gz GAQBOKVBHIFTPC-UHFFFAOYSA-N -1 0 465.578 3.052 50 0 JGAARM O=C(c1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1)N1CCC2(CC1)OCCO2 ZINC000013570662 555509209 /nfs/dbraw/zinc/50/92/09/555509209.db2.gz AHPVLUNMBPLZAP-UHFFFAOYSA-N -1 0 459.549 3.076 50 0 JGAARM COc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)C=CC(=O)[O-])cc3)C2=O)cc1Cl ZINC000013571794 555510257 /nfs/dbraw/zinc/51/02/57/555510257.db2.gz GKIKILABIISJAO-KBOKABMXSA-N -1 0 460.895 3.352 50 0 JGAARM CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])n(C)c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000013576644 555515819 /nfs/dbraw/zinc/51/58/19/555515819.db2.gz GAYKQQXADJDTNK-NRFANRHFSA-N -1 0 450.926 3.344 50 0 JGAARM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000013591429 555525787 /nfs/dbraw/zinc/52/57/87/555525787.db2.gz XYLFYXQAWOLEKJ-NIYFSFCBSA-N -1 0 471.517 3.418 50 0 JGAARM COc1cc(OC)c2c(C)c(CC(=O)/N=c3\[n-]nc(-c4ccc(Cl)cc4)[nH]3)c(=O)oc2c1 ZINC000013628639 555540262 /nfs/dbraw/zinc/54/02/62/555540262.db2.gz HJCBWUIMAOLVOT-UHFFFAOYSA-N -1 0 454.870 3.160 50 0 JGAARM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O ZINC000013659875 555555912 /nfs/dbraw/zinc/55/59/12/555555912.db2.gz RMGGVRKIYNZARK-VSKRKVRLSA-N -1 0 460.442 3.150 50 0 JGAARM Cc1cc(N2CCN(C(=O)c3ccc4nc([N-]S(C)(=O)=O)sc4c3)CC2)nc2ccccc12 ZINC000013689509 555583157 /nfs/dbraw/zinc/58/31/57/555583157.db2.gz ISBXRNPDSVUHQK-UHFFFAOYSA-N -1 0 481.603 3.487 50 0 JGAARM CCOC(=O)N1CCN(C(=O)c2ccc3nc([N-]S(=O)(=O)c4ccccc4)sc3c2)CC1 ZINC000013728869 555602310 /nfs/dbraw/zinc/60/23/10/555602310.db2.gz WANIHIJUAHDWGR-UHFFFAOYSA-N -1 0 474.564 3.011 50 0 JGAARM O=C(c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1)N1CCC[C@H]1CO ZINC000013731113 555603513 /nfs/dbraw/zinc/60/35/13/555603513.db2.gz HOQHPBSYTVQTHD-AWEZNQCLSA-N -1 0 451.957 3.347 50 0 JGAARM O=S(=O)([N-]c1cc(-c2ccccc2)nn1[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1 ZINC000013731804 555604159 /nfs/dbraw/zinc/60/41/59/555604159.db2.gz UFNWFSPTHAXRSB-INIZCTEOSA-N -1 0 451.957 3.364 50 0 JGAARM COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=S)n2-c1cccc(C)c1 ZINC000020070494 555627146 /nfs/dbraw/zinc/62/71/46/555627146.db2.gz VNMVWIQJLSNVQK-NRFANRHFSA-N -1 0 490.463 3.352 50 0 JGAARM Cc1ccc(C2=NN(C(=O)COC(=O)c3ccccc3[N-]S(C)(=O)=O)[C@@H](c3ccco3)C2)cc1 ZINC000010265715 555664782 /nfs/dbraw/zinc/66/47/82/555664782.db2.gz CARCASJYRZIXQE-OAQYLSRUSA-N -1 0 481.530 3.494 50 0 JGAARM O=C([O-])c1ccc(COc2ccccc2/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 ZINC000014010232 555670066 /nfs/dbraw/zinc/67/00/66/555670066.db2.gz DVBBXICPGQDDHO-STZFKDTASA-N -1 0 471.469 3.495 50 0 JGAARM COc1cccc([C@@]2(C)NC(=O)N([N-]C(=O)c3cc4c(C)nn(CC(C)C)c4s3)C2=O)c1 ZINC000014067897 555676799 /nfs/dbraw/zinc/67/67/99/555676799.db2.gz IQEWWBVKUIXJOB-JOCHJYFZSA-N -1 0 455.540 3.183 50 0 JGAARM Cc1cc2oc(=O)cc(COC(=O)C[N-]S(=O)(=O)c3c(F)cccc3F)c2cc1Cl ZINC000010905062 555746397 /nfs/dbraw/zinc/74/63/97/555746397.db2.gz DVQSOMVDJQTAHK-UHFFFAOYSA-N -1 0 457.838 3.055 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000020310132 555767929 /nfs/dbraw/zinc/76/79/29/555767929.db2.gz 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496.560 3.309 50 0 JGAARM COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1OCC(N)=O ZINC000015107612 555877653 /nfs/dbraw/zinc/87/76/53/555877653.db2.gz JHFIHQLGIRMYMI-CQSZACIVSA-N -1 0 452.488 3.460 50 0 JGAARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc3c(c1)CCC3)CN(C(=O)CCSC)CC2 ZINC000012151627 555924448 /nfs/dbraw/zinc/92/44/48/555924448.db2.gz MLTVJHWMNQQQJS-UHFFFAOYSA-N -1 0 494.660 3.462 50 0 JGAARM COc1cccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc(C(=O)[O-])cc3)n2)c1 ZINC000015670554 555926869 /nfs/dbraw/zinc/92/68/69/555926869.db2.gz PBTSMNYRSOJWKR-GOSISDBHSA-N -1 0 456.462 3.214 50 0 JGAARM CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCN(C(C)=O)CC3)c([O-])n2n1 ZINC000012341937 555954337 /nfs/dbraw/zinc/95/43/37/555954337.db2.gz DFLIGFJZCHNFDX-INIZCTEOSA-N -1 0 464.389 3.075 50 0 JGAARM CCOc1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O ZINC000015720902 555954897 /nfs/dbraw/zinc/95/48/97/555954897.db2.gz PCOPKGAIUSZPPD-UHFFFAOYSA-N -1 0 455.467 3.216 50 0 JGAARM 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O=C([O-])c1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1Cl ZINC000012538114 556011428 /nfs/dbraw/zinc/01/14/28/556011428.db2.gz CXKYJTRYDZBIIO-UHFFFAOYSA-N -1 0 458.945 3.014 50 0 JGAARM O=C(CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1CCCC1 ZINC000012548696 556027609 /nfs/dbraw/zinc/02/76/09/556027609.db2.gz FHGRJFLQRFSZMR-UHFFFAOYSA-N -1 0 497.602 3.244 50 0 JGAARM Cn1c2ccccc2n(CCC(=O)Nc2ccccc2[N-]S(=O)(=O)c2cccs2)c1=O ZINC000023194851 556030581 /nfs/dbraw/zinc/03/05/81/556030581.db2.gz WPFNZCKLPJFKNS-UHFFFAOYSA-N -1 0 456.549 3.231 50 0 JGAARM CCOC(=O)CCC(=O)Nc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(OCC)cc2)c1 ZINC000012556922 556043820 /nfs/dbraw/zinc/04/38/20/556043820.db2.gz CRLNSWTZUBWUKU-UHFFFAOYSA-N -1 0 450.513 3.177 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2ccc(F)cc2F)cc1S(=O)(=O)N1CCCCC1 ZINC000012557106 556044178 /nfs/dbraw/zinc/04/41/78/556044178.db2.gz DDTIQZCHYFGDKK-UHFFFAOYSA-N -1 0 460.524 3.339 50 0 JGAARM CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012557141 556044651 /nfs/dbraw/zinc/04/46/51/556044651.db2.gz QFBYNOKEKSFXIH-OAQYLSRUSA-N -1 0 463.519 3.180 50 0 JGAARM COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1ccccc1N1CCCC1=O ZINC000012561143 556054068 /nfs/dbraw/zinc/05/40/68/556054068.db2.gz RMZHPYQYNBQGLT-UHFFFAOYSA-N -1 0 453.314 3.163 50 0 JGAARM CC(=O)N1c2ccc(S(=O)(=O)N[C@H](CC(=O)[O-])c3ccc(Br)cc3)cc2C[C@H]1C ZINC000015936718 556074477 /nfs/dbraw/zinc/07/44/77/556074477.db2.gz WKTSFORUTDSIGR-KZULUSFZSA-N -1 0 481.368 3.241 50 0 JGAARM Cc1oc2c(cc3c(C)c(CCC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)c(=O)oc3c2C)c1C ZINC000015953780 556087478 /nfs/dbraw/zinc/08/74/78/556087478.db2.gz NVWSIJWIACYFQG-OAQYLSRUSA-N -1 0 470.522 3.047 50 0 JGAARM Cc1ccc(-n2c(SCC(=O)N[C@H](Cc3ccccc3)C(=O)[O-])nnc2N2CCCC2)cc1 ZINC000012593695 556088954 /nfs/dbraw/zinc/08/89/54/556088954.db2.gz AXRDHJYVXIFXTR-HXUWFJFHSA-N -1 0 465.579 3.080 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012887526 556124659 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3.284 50 0 JGAARM CCOC(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000032093444 556415148 /nfs/dbraw/zinc/41/51/48/556415148.db2.gz FOFFMBGYMDOTNU-OAQYLSRUSA-N -1 0 450.495 3.320 50 0 JGAARM NC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2C(F)(F)F)C1 ZINC000032871814 556518506 /nfs/dbraw/zinc/51/85/06/556518506.db2.gz REUPTOKGVPYOIA-ZDUSSCGKSA-N -1 0 479.484 3.151 50 0 JGAARM C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccc(C(=O)[O-])cc2)c1 ZINC000008723748 569599285 /nfs/dbraw/zinc/59/92/85/569599285.db2.gz YPYXILUMQNBWHV-MRXNPFEDSA-N -1 0 450.516 3.455 50 0 JGAARM CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])CC1 ZINC000032962095 569602863 /nfs/dbraw/zinc/60/28/63/569602863.db2.gz YNXZDKLKDNXCKJ-UHFFFAOYSA-N -1 0 474.535 3.168 50 0 JGAARM CCN(CC[NH+](C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000032971184 569603712 /nfs/dbraw/zinc/60/37/12/569603712.db2.gz IJFSVQKYEGQBJK-UHFFFAOYSA-N -1 0 476.418 3.398 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)[nH]n2)cc1 ZINC000032985017 569608317 /nfs/dbraw/zinc/60/83/17/569608317.db2.gz XLXQQCWOTWFVEO-UHFFFAOYSA-N -1 0 489.985 3.225 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCCC3)CC2)ccc1NC(=O)c1ccccc1Cl ZINC000064589263 569620785 /nfs/dbraw/zinc/62/07/85/569620785.db2.gz HJKYXAHPSUNWKD-UHFFFAOYSA-N -1 0 484.984 3.425 50 0 JGAARM Cc1cccc(NC(=O)CN2CCN(c3ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c3)CC2)c1 ZINC000064589988 569621149 /nfs/dbraw/zinc/62/11/49/569621149.db2.gz GFJLJAKACBFRGU-UHFFFAOYSA-N -1 0 452.555 3.439 50 0 JGAARM CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)[n-]c1=O ZINC000064774615 569626899 /nfs/dbraw/zinc/62/68/99/569626899.db2.gz RBGZFHNLYDWXSK-ZDUSSCGKSA-N -1 0 480.550 3.057 50 0 JGAARM CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])c1C ZINC000064843546 569637960 /nfs/dbraw/zinc/63/79/60/569637960.db2.gz FPBOTKXUVTXMEK-UHFFFAOYSA-N -1 0 493.536 3.371 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(CC)n2)C(=O)CO3)cc1 ZINC000065022489 569649056 /nfs/dbraw/zinc/64/90/56/569649056.db2.gz AFDJBEOIXRQZAC-UHFFFAOYSA-N -1 0 492.941 3.411 50 0 JGAARM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cccc(F)c4)c(Cl)cc32)no1 ZINC000065022481 569649113 /nfs/dbraw/zinc/64/91/13/569649113.db2.gz ZUAJUKZSIKISDE-UHFFFAOYSA-N -1 0 466.878 3.151 50 0 JGAARM O=C1COc2cc(S(=O)(=O)[N-]c3ccccc3)c(Cl)cc2N1Cc1noc(C2CC2)n1 ZINC000065022559 569649250 /nfs/dbraw/zinc/64/92/50/569649250.db2.gz NDFJAPOMDBFXDE-UHFFFAOYSA-N -1 0 460.899 3.327 50 0 JGAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccn3)c(C)n2C)sc1C(=O)N1CCCCC1 ZINC000065036023 569652920 /nfs/dbraw/zinc/65/29/20/569652920.db2.gz GFLJICLXTSOIHZ-UHFFFAOYSA-N -1 0 459.597 3.587 50 0 JGAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)c(F)c3)c(C)n2C)sc1C(=O)N1CCOCC1 ZINC000065036124 569652995 /nfs/dbraw/zinc/65/29/95/569652995.db2.gz MCTKDKFVRAGKGE-UHFFFAOYSA-N -1 0 492.598 3.486 50 0 JGAARM CC[C@H](C)Oc1cccc(-c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[n-]2)c1 ZINC000034765069 569658226 /nfs/dbraw/zinc/65/82/26/569658226.db2.gz WICPXAKUKBWCDH-HNNXBMFYSA-N -1 0 450.495 3.399 50 0 JGAARM CCOC(=O)[C@H]1CCCN(C(=O)CCc2nnc(-c3ccc(OCC4CCC4)cc3)[n-]c2=O)C1 ZINC000034764058 569658268 /nfs/dbraw/zinc/65/82/68/569658268.db2.gz JPOOJPLLRLEFQV-IBGZPJMESA-N -1 0 468.554 3.157 50 0 JGAARM CCCCOc1cccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)OCC)C3)c(=O)[n-]2)c1 ZINC000034764868 569658290 /nfs/dbraw/zinc/65/82/90/569658290.db2.gz ROQCYCTUMJBXRA-SFHVURJKSA-N -1 0 456.543 3.157 50 0 JGAARM CC(C)COc1cccc(-c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[n-]2)c1 ZINC000034765605 569658393 /nfs/dbraw/zinc/65/83/93/569658393.db2.gz WXZOGHUKYBBTRU-UHFFFAOYSA-N -1 0 450.495 3.257 50 0 JGAARM CCOCCOc1ccc(-c2nnc(CCC(=O)N3CCc4ccccc4C3)c(=O)[n-]2)cc1OC ZINC000034766946 569658591 /nfs/dbraw/zinc/65/85/91/569658591.db2.gz IOPFTOLEQRNQCA-UHFFFAOYSA-N -1 0 478.549 3.186 50 0 JGAARM CC(=O)c1cccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)sc2C)c1 ZINC000065097653 569661308 /nfs/dbraw/zinc/66/13/08/569661308.db2.gz CEQJESGZTBTXIM-UHFFFAOYSA-N -1 0 460.537 3.346 50 0 JGAARM Cc1sc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)[N-]c1ccc(F)c(F)c1 ZINC000065097671 569661503 /nfs/dbraw/zinc/66/15/03/569661503.db2.gz ZLMHLIWEHGLOPK-UHFFFAOYSA-N -1 0 454.480 3.422 50 0 JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(-c2noc(C(=O)N3CCOCC3)n2)sc1C ZINC000065097741 569661642 /nfs/dbraw/zinc/66/16/42/569661642.db2.gz HAJLXRMLWZEFBM-UHFFFAOYSA-N -1 0 498.970 3.042 50 0 JGAARM CCOC(=O)c1cccc([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)c1 ZINC000065098771 569661852 /nfs/dbraw/zinc/66/18/52/569661852.db2.gz WHZQJUYESARNPT-UHFFFAOYSA-N -1 0 476.536 3.012 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(-c3c(C)noc3NC(C)=O)ccc2OC)c1 ZINC000065115991 569666225 /nfs/dbraw/zinc/66/62/25/569666225.db2.gz MJPQHHBZUUSMPJ-UHFFFAOYSA-N -1 0 461.496 3.435 50 0 JGAARM CC(=O)c1cccc([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)c1 ZINC000065116587 569666571 /nfs/dbraw/zinc/66/65/71/569666571.db2.gz XZTYIRSZYKSFGB-UHFFFAOYSA-N -1 0 460.537 3.346 50 0 JGAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)cc1 ZINC000065137454 569668251 /nfs/dbraw/zinc/66/82/51/569668251.db2.gz NKVMGFNETYAWDI-UHFFFAOYSA-N -1 0 488.591 3.280 50 0 JGAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3cc(C)ccc3C)cn2C)sc1C(=O)N1CCOCC1 ZINC000065137568 569668514 /nfs/dbraw/zinc/66/85/14/569668514.db2.gz OOKQDGOFWGJNQG-UHFFFAOYSA-N -1 0 474.608 3.347 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(-c2noc(C(=O)N3CCCC3)n2)ccc1C ZINC000065318879 569673304 /nfs/dbraw/zinc/67/33/04/569673304.db2.gz OJCRGYJGCVBWSV-UHFFFAOYSA-N -1 0 456.524 3.399 50 0 JGAARM Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[N-]c3ccn(Cc4cccnc4)n3)cc2)cc1 ZINC000065622276 569676470 /nfs/dbraw/zinc/67/64/70/569676470.db2.gz VEVYCDJPBPSJNR-UHFFFAOYSA-N -1 0 484.559 3.203 50 0 JGAARM COc1cccc(-n2cc(C(=O)[O-])c3c2[C@@H](c2cc(OC)c4c(c2OC)OCO4)CC(=O)N3)c1 ZINC000066087487 569676735 /nfs/dbraw/zinc/67/67/35/569676735.db2.gz LMLISZVAIGQGSP-CQSZACIVSA-N -1 0 466.446 3.404 50 0 JGAARM CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)[O-])C1 ZINC000035397296 569687870 /nfs/dbraw/zinc/68/78/70/569687870.db2.gz UGXKFBQPCUHLJC-KRWDZBQOSA-N -1 0 475.567 3.484 50 0 JGAARM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NS(=O)(=O)c2cc(F)ccc2C)cc1C(=O)[O-] ZINC000035397780 569688252 /nfs/dbraw/zinc/68/82/52/569688252.db2.gz BZZPQJXVTGDSMA-UHFFFAOYSA-N -1 0 489.573 3.447 50 0 JGAARM CCCN1C(=O)c2c(C(=O)[N-]c3c(F)c(F)cc(F)c3F)ncn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000035427654 569694384 /nfs/dbraw/zinc/69/43/84/569694384.db2.gz KJYFVWIOZMOOOL-QHCPKHFHSA-N -1 0 495.477 3.375 50 0 JGAARM O=C(CSc1nnc([N-]C(=O)c2cc(-c3ccco3)on2)s1)NCc1ccc2c(c1)OCO2 ZINC000070635133 569695362 /nfs/dbraw/zinc/69/53/62/569695362.db2.gz PEBYAKODTSYCSV-UHFFFAOYSA-N -1 0 485.503 3.176 50 0 JGAARM C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000071788181 569698336 /nfs/dbraw/zinc/69/83/36/569698336.db2.gz JNJCOUIAJPRCEQ-BTYIYWSLSA-N -1 0 498.532 3.435 50 0 JGAARM Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191478 569699819 /nfs/dbraw/zinc/69/98/19/569699819.db2.gz DYQHDQYABGJAGU-UHFFFAOYSA-N -1 0 493.467 3.444 50 0 JGAARM CCOC(=O)NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000079207207 569707280 /nfs/dbraw/zinc/70/72/80/569707280.db2.gz HCZYCJQBQANUAE-UHFFFAOYSA-N -1 0 475.306 3.224 50 0 JGAARM O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000084506033 569709242 /nfs/dbraw/zinc/70/92/42/569709242.db2.gz JPRLRJIQWFJIQD-ZJOUEHCJSA-N -1 0 492.598 3.291 50 0 JGAARM COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000085652108 569714080 /nfs/dbraw/zinc/71/40/80/569714080.db2.gz PBFXSBOZVMDBQR-UHFFFAOYSA-N -1 0 470.482 3.453 50 0 JGAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)NC(C)C ZINC000095544401 569726837 /nfs/dbraw/zinc/72/68/37/569726837.db2.gz WPRHLAOBXKCUSP-UHFFFAOYSA-N -1 0 490.513 3.297 50 0 JGAARM COC(=O)C[C@@H](c1ccc(OCC(N)=O)cc1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114679 569733683 /nfs/dbraw/zinc/73/36/83/569733683.db2.gz KTXNDQRACUIFMR-SFHVURJKSA-N -1 0 489.480 3.430 50 0 biogenic JGAARM COc1cc([C@@H](c2sc3ncnn3c2[O-])N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC ZINC000096817171 569743192 /nfs/dbraw/zinc/74/31/92/569743192.db2.gz VAQNFPUTWLXLNV-NRFANRHFSA-N -1 0 495.605 3.429 50 0 JGAARM COc1ccc(-c2cc3nc4c(c(=O)n3[n-]2)CN(C(=O)c2n[nH]c3c2CCCCCC3)CC4)cc1 ZINC000097137722 569744467 /nfs/dbraw/zinc/74/44/67/569744467.db2.gz YQZFBBNYKIWXKD-UHFFFAOYSA-N -1 0 472.549 3.279 50 0 JGAARM CC(=O)Nc1ccc(CC(=O)N2CCc3c(=O)n4[n-]c(-c5ccccc5Cl)cc4nc3C2)cc1 ZINC000097942022 569746095 /nfs/dbraw/zinc/74/60/95/569746095.db2.gz FILYOMXPJLYWLT-UHFFFAOYSA-N -1 0 475.936 3.429 50 0 JGAARM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)[O-])C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000098063915 569750050 /nfs/dbraw/zinc/75/00/50/569750050.db2.gz JZDLAUSYEAFGDD-JPYJTQIMSA-N -1 0 484.549 3.384 50 0 JGAARM CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O ZINC000100001976 569751125 /nfs/dbraw/zinc/75/11/25/569751125.db2.gz WIGIZIANZCJQQY-UWUNEBHHSA-N -1 0 490.626 3.074 50 0 in-man JGAARM CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)CCC(=O)[O-])C2=O)cc1 ZINC000100560692 569764594 /nfs/dbraw/zinc/76/45/94/569764594.db2.gz ALGXGXOVEJQJAM-NRFANRHFSA-N -1 0 452.507 3.043 50 0 JGAARM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(c3ccc(C)cc3C)CC1)cn2CC(=O)[O-] ZINC000036358961 569772229 /nfs/dbraw/zinc/77/22/29/569772229.db2.gz GUOFIJMMHYXWRC-DEOSSOPVSA-N -1 0 451.523 3.299 50 0 JGAARM Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)C(C)C)ccc32)CC1 ZINC000036360220 569772611 /nfs/dbraw/zinc/77/26/11/569772611.db2.gz UUVTXUPUADWDNT-JOCHJYFZSA-N -1 0 453.543 3.311 50 0 JGAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(C/C=C/c3ccccc3)CC1)cn2CC(=O)[O-] ZINC000036370044 569773339 /nfs/dbraw/zinc/77/33/39/569773339.db2.gz IUQKGSUMZZAQBW-JLEGMICCSA-N -1 0 463.534 3.191 50 0 biogenic JGAARM CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3[N-]S(=O)(=O)c3cccs3)ccc21 ZINC000036831599 569780876 /nfs/dbraw/zinc/78/08/76/569780876.db2.gz ROAYLCRICFENLJ-UHFFFAOYSA-N -1 0 477.589 3.123 50 0 JGAARM Cc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)n1 ZINC000101076302 569781706 /nfs/dbraw/zinc/78/17/06/569781706.db2.gz QQBZWKAONZDKHS-IRXDYDNUSA-N -1 0 467.283 3.301 50 0 JGAARM Cc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)n1 ZINC000101076299 569781738 /nfs/dbraw/zinc/78/17/38/569781738.db2.gz QQBZWKAONZDKHS-DLBZAZTESA-N -1 0 467.283 3.301 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Br)cc5)no4)c=3c2=O)cc1F ZINC000101086222 569782019 /nfs/dbraw/zinc/78/20/19/569782019.db2.gz ZIFOZVIANOGBCY-DLBZAZTESA-N -1 0 485.273 3.440 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000101086225 569782031 /nfs/dbraw/zinc/78/20/31/569782031.db2.gz CQDTVDYHNFAUCC-HOTGVXAUSA-N -1 0 489.236 3.271 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000101086223 569782064 /nfs/dbraw/zinc/78/20/64/569782064.db2.gz CQDTVDYHNFAUCC-JKSUJKDBSA-N -1 0 489.236 3.271 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1F ZINC000101109376 569783117 /nfs/dbraw/zinc/78/31/17/569783117.db2.gz FEDABNVMZWDCIY-IRXDYDNUSA-N -1 0 485.273 3.440 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000101109400 569783118 /nfs/dbraw/zinc/78/31/18/569783118.db2.gz UVXRJCQYYNJNSH-RBUKOAKNSA-N -1 0 493.321 3.481 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000101109389 569783142 /nfs/dbraw/zinc/78/31/42/569783142.db2.gz QSIRPVNSISURIT-HZPDHXFCSA-N -1 0 489.236 3.271 50 0 JGAARM Cc1c(Cl)cccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000101165536 569785437 /nfs/dbraw/zinc/78/54/37/569785437.db2.gz IWLMVNOILIGVLE-DLBZAZTESA-N -1 0 476.718 3.343 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(C(F)(F)F)c4)c=3c2=O)cc1 ZINC000101166267 569785518 /nfs/dbraw/zinc/78/55/18/569785518.db2.gz KEWVOKLWERUXPV-ZWKOTPCHSA-N -1 0 461.400 3.036 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Cl)cc4Cl)c=3c2=O)cc1 ZINC000101166239 569785545 /nfs/dbraw/zinc/78/55/45/569785545.db2.gz HZUZEYLUVMJUTD-MSOLQXFVSA-N -1 0 462.293 3.324 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc(Cl)cc1 ZINC000101165642 569785562 /nfs/dbraw/zinc/78/55/62/569785562.db2.gz FFBOPQAHSBOHAJ-HOTGVXAUSA-N -1 0 462.691 3.034 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(C(C)C)cc4)c=3c2=O)cc1Cl ZINC000101168897 569785764 /nfs/dbraw/zinc/78/57/64/569785764.db2.gz XVWXDFBLYIEEMR-VQTJNVASSA-N -1 0 455.902 3.404 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(Cl)c5)c(=O)c3=4)n2)cc1OC ZINC000101261203 569788268 /nfs/dbraw/zinc/78/82/68/569788268.db2.gz BYZZEYIZPGGQMZ-RBUKOAKNSA-N -1 0 482.884 3.291 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C)c(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101261189 569788269 /nfs/dbraw/zinc/78/82/69/569788269.db2.gz VUUJNOSMWGMYLH-WOJBJXKFSA-N -1 0 480.456 3.085 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000101270679 569788636 /nfs/dbraw/zinc/78/86/36/569788636.db2.gz OEKJAXFIDGCFOS-JKSUJKDBSA-N -1 0 471.246 3.132 50 0 JGAARM Cc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(Br)cc5)c(=O)c3=4)n2)cc1 ZINC000101272638 569788701 /nfs/dbraw/zinc/78/87/01/569788701.db2.gz XNNGHSYPGYGTBB-DLBZAZTESA-N -1 0 467.283 3.301 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OCC)c(OC)c5)no4)c=3c2=O)cc1 ZINC000101272719 569788804 /nfs/dbraw/zinc/78/88/04/569788804.db2.gz DFFJFHHPOOZROU-RTWAWAEBSA-N -1 0 492.492 3.036 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1 ZINC000101311521 569791640 /nfs/dbraw/zinc/79/16/40/569791640.db2.gz JQKRKNLNRIVFHV-IAGOWNOFSA-N -1 0 483.282 3.001 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Br)c5)no4)c=3c2=O)cc1 ZINC000101311516 569791674 /nfs/dbraw/zinc/79/16/74/569791674.db2.gz JQKRKNLNRIVFHV-IRXDYDNUSA-N -1 0 483.282 3.001 50 0 JGAARM COc1ccc(Cl)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(C)c(Cl)c3)c(=O)c1=2 ZINC000101352865 569794090 /nfs/dbraw/zinc/79/40/90/569794090.db2.gz MPLMNLRFZMYJRB-QZTJIDSGSA-N -1 0 462.293 3.242 50 0 JGAARM CCOc1ccc([C@@H]2C/C(=C3/C(=O)[N-]C(=O)N(CCC4=CCCCC4)C3=O)NN2C(C)=O)cc1 ZINC000101382020 569795370 /nfs/dbraw/zinc/79/53/70/569795370.db2.gz RKEVMSMBJNDLQD-MRJHHRETSA-N -1 0 466.538 3.106 50 0 JGAARM COc1ccc([C@@H]2CC(c3c([O-])n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1OC ZINC000101495711 569800765 /nfs/dbraw/zinc/80/07/65/569800765.db2.gz KIGGJYSMIIMRGC-IBGZPJMESA-N -1 0 453.520 3.165 50 0 JGAARM COc1ccccc1N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)[n-]c3n2)CC1 ZINC000101747345 569803650 /nfs/dbraw/zinc/80/36/50/569803650.db2.gz MROPPTNLSZVUFN-UHFFFAOYSA-N -1 0 450.930 3.069 50 0 JGAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@@H]1c1ccc(Cl)cc1 ZINC000101765170 569804139 /nfs/dbraw/zinc/80/41/39/569804139.db2.gz SNVZJGSSLSDTOC-GOSISDBHSA-N -1 0 452.898 3.032 50 0 JGAARM CCOc1ccccc1[C@H]1CC(c2c([O-])[nH]c(=O)n(-c3ccccc3C)c2=O)=NN1C(=O)CC ZINC000101765429 569804426 /nfs/dbraw/zinc/80/44/26/569804426.db2.gz MMMRBSQTNFALJF-LJQANCHMSA-N -1 0 462.506 3.026 50 0 JGAARM CCOc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(-c3ccccc3C)c2=O)=NN1C(=O)CC ZINC000101765423 569804578 /nfs/dbraw/zinc/80/45/78/569804578.db2.gz MMMRBSQTNFALJF-IBGZPJMESA-N -1 0 462.506 3.026 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OCC)c(OC)c5)no4)c=3c2=O)cc1 ZINC000038652582 569805708 /nfs/dbraw/zinc/80/57/08/569805708.db2.gz DFFJFHHPOOZROU-LEWJYISDSA-N -1 0 492.492 3.036 50 0 JGAARM O=c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2[n-]c(-c3cccs3)nn21 ZINC000101841924 569806231 /nfs/dbraw/zinc/80/62/31/569806231.db2.gz ZOQLQBZTORCYFB-UHFFFAOYSA-N -1 0 460.485 3.487 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5cccc(Cl)c5)no4)c=3c2=O)cc1 ZINC000101892654 569807456 /nfs/dbraw/zinc/80/74/56/569807456.db2.gz WPFIVLIHBDMGGO-ZWKOTPCHSA-N -1 0 452.858 3.282 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(SC)c5)c(=O)c3=4)n2)cc1OC ZINC000101892789 569807462 /nfs/dbraw/zinc/80/74/62/569807462.db2.gz LNWKSTQBJOVJHF-PMACEKPBSA-N -1 0 494.533 3.359 50 0 JGAARM CC(C)Oc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)c(F)c5)c(=O)c3=4)n2)cc1 ZINC000101892901 569807480 /nfs/dbraw/zinc/80/74/80/569807480.db2.gz NETKDBKXGQSCFZ-MOPGFXCFSA-N -1 0 468.420 3.295 50 0 JGAARM CCOc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)n1 ZINC000101893185 569807553 /nfs/dbraw/zinc/80/75/53/569807553.db2.gz ZOMAIVOEPIATKJ-MSOLQXFVSA-N -1 0 470.848 3.421 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1cccc(F)c1 ZINC000101893631 569807667 /nfs/dbraw/zinc/80/76/67/569807667.db2.gz QKVAVFFALAZNHO-JKSUJKDBSA-N -1 0 471.246 3.132 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2C)c1 ZINC000102288973 569811809 /nfs/dbraw/zinc/81/18/09/569811809.db2.gz IMUGGJOWHSOJRN-KDURUIRLSA-N -1 0 472.563 3.488 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(C)cc5)oc4C)c=3c2=O)cc1OC ZINC000102478994 569813529 /nfs/dbraw/zinc/81/35/29/569813529.db2.gz XGMSSLQRXCXFBZ-LEWJYISDSA-N -1 0 461.478 3.469 50 0 JGAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2ccc(C)cc2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102512977 569813728 /nfs/dbraw/zinc/81/37/28/569813728.db2.gz VUVFKUJTFNEMEU-UHFFFAOYSA-N -1 0 481.530 3.147 50 0 JGAARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2cc(C)cc(C)c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102513002 569813737 /nfs/dbraw/zinc/81/37/37/569813737.db2.gz MOPFDWUCTZLIFS-UHFFFAOYSA-N -1 0 495.557 3.456 50 0 JGAARM COc1ccc(NC(=O)CCc2c(C)nc(C)[nH]c2=O)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000040013490 569813967 /nfs/dbraw/zinc/81/39/67/569813967.db2.gz IXZBUPVZCQMXGN-UHFFFAOYSA-N -1 0 490.969 3.421 50 0 JGAARM COCCCn1c(=O)c2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2[n-]c1=S ZINC000040023449 569814043 /nfs/dbraw/zinc/81/40/43/569814043.db2.gz PUUUZAMWJQJVHY-UHFFFAOYSA-N -1 0 452.536 3.101 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(F)c3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000103085856 569832804 /nfs/dbraw/zinc/83/28/04/569832804.db2.gz YUWZFCHSBDVHMO-QLBJFCOMSA-N -1 0 496.502 3.497 50 0 JGAARM C[C@@H]1C[C@H](C)CN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc32)C1 ZINC000103232098 569834009 /nfs/dbraw/zinc/83/40/09/569834009.db2.gz YDASVKPMJXOUAV-FCEWJHQRSA-N -1 0 458.609 3.085 50 0 JGAARM CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)[O-])cc3)C2=O)cc1 ZINC000112298323 569861315 /nfs/dbraw/zinc/86/13/15/569861315.db2.gz VQLMVLSBBYPGBC-SFHVURJKSA-N -1 0 470.503 3.091 50 0 JGAARM COC(=O)C[C@@H](c1c(=O)nc2ccc(Br)cn2c1[O-])C1=Cc2ccccc2OC1 ZINC000205961266 569874551 /nfs/dbraw/zinc/87/45/51/569874551.db2.gz XHJFZNAHVYMVLF-OAHLLOKOSA-N -1 0 457.280 3.285 50 0 JGAARM O=C([O-])[C@@H]1[C@H]2C[C@H]3[C@@H]1C(=O)Oc1ccc(Br)cc1[C@@H]1c4sc(=O)[nH]c4S[C@@H]2[C@@H]31 ZINC000238950786 570048393 /nfs/dbraw/zinc/04/83/93/570048393.db2.gz ZMJMJBZJCZCMAU-JFGYVOOSSA-N -1 0 480.361 3.307 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000245327275 570065107 /nfs/dbraw/zinc/06/51/07/570065107.db2.gz NVNOPLSRTSMGCB-HVTWWXFQSA-N -1 0 483.650 3.464 50 0 JGAARM O=C([O-])CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccco3)[C@@H]2C1=O ZINC000247637770 570068624 /nfs/dbraw/zinc/06/86/24/570068624.db2.gz FLCCNUYNBCEBCN-GHQXJDJISA-N -1 0 488.587 3.148 50 0 JGAARM CC(C)C[C@@H](NC(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252695347 570095140 /nfs/dbraw/zinc/09/51/40/570095140.db2.gz YROHGOFLPLIONP-LWYYNNOASA-N -1 0 483.650 3.464 50 0 JGAARM COc1cc([C@H](CC(=O)NCCc2ccc(F)cc2)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471674 570099407 /nfs/dbraw/zinc/09/94/07/570099407.db2.gz XABSKXNRMKMQKL-KRWDZBQOSA-N -1 0 499.491 3.420 50 0 JGAARM COc1ccc2[nH]cc(CCn3c(C)c4c(cc3=O)[n-]n(-c3nc5ccccc5s3)c4=O)c2c1 ZINC000367906681 570185287 /nfs/dbraw/zinc/18/52/87/570185287.db2.gz PSZUHIFBXKXITO-UHFFFAOYSA-O -1 0 472.550 3.385 50 0 JGAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2)cc1 ZINC000000945092 193988787 /nfs/dbraw/zinc/98/87/87/193988787.db2.gz OUZIQDQETAMSAL-UHFFFAOYSA-N -1 0 464.503 3.457 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCCN(c3nc(-c4ccccc4)ns3)CC2)cc1 ZINC000001023473 194004703 /nfs/dbraw/zinc/00/47/03/194004703.db2.gz WLVKRULFWLTFNQ-UHFFFAOYSA-N -1 0 457.581 3.124 50 0 JGAARM CCOc1ccc(/C=C2\C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc1OC ZINC000001187916 194065235 /nfs/dbraw/zinc/06/52/35/194065235.db2.gz GCVKREBDCQVTBZ-XNTDXEJSSA-N -1 0 464.259 3.160 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc5ccccc5n4)CC3)cc21 ZINC000001252050 194080255 /nfs/dbraw/zinc/08/02/55/194080255.db2.gz UDEKGIXZTNPZRH-UHFFFAOYSA-N -1 0 474.492 3.369 50 0 JGAARM CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000001748704 194133684 /nfs/dbraw/zinc/13/36/84/194133684.db2.gz GEVCXOAUDIEMKE-UHFFFAOYSA-N -1 0 494.620 3.227 50 0 JGAARM Cc1c(OCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002116886 194157185 /nfs/dbraw/zinc/15/71/85/194157185.db2.gz RVIRQPJKWQYQAZ-LJQANCHMSA-N -1 0 455.894 3.434 50 0 biogenic JGAARM Cc1ccc(C)c(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)c1 ZINC000002966786 194184548 /nfs/dbraw/zinc/18/45/48/194184548.db2.gz BSDYWNORRVVMCE-HXUWFJFHSA-N -1 0 461.591 3.100 50 0 JGAARM O=C([O-])CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 ZINC000003067568 194223689 /nfs/dbraw/zinc/22/36/89/194223689.db2.gz AXOLEEPROWWRCJ-FMIVXFBMSA-N -1 0 486.116 3.166 50 0 JGAARM COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003323660 194281802 /nfs/dbraw/zinc/28/18/02/194281802.db2.gz NFVSBOBJPDADNB-UHFFFAOYSA-N -1 0 492.550 3.438 50 0 JGAARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1cc(OC)c(OC)cc1C(=O)OC ZINC000003358594 194299229 /nfs/dbraw/zinc/29/92/29/194299229.db2.gz RUNWRCTXJBNWDF-UHFFFAOYSA-N -1 0 474.329 3.452 50 0 JGAARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000003416838 194317322 /nfs/dbraw/zinc/31/73/22/194317322.db2.gz LRHUGZXDHLLENN-UHFFFAOYSA-N -1 0 496.541 3.306 50 0 JGAARM COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc32)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003432689 194322865 /nfs/dbraw/zinc/32/28/65/194322865.db2.gz VHLRAPNURYVVDA-UHFFFAOYSA-N -1 0 482.493 3.134 50 0 JGAARM CCOC(=O)c1sc([N-][C@@](NC(=O)c2ccc(F)cc2)(C(=O)OC)C(F)(F)F)nc1C ZINC000003629125 194343486 /nfs/dbraw/zinc/34/34/86/194343486.db2.gz CCMJFDJFKUNXCX-KRWDZBQOSA-N -1 0 463.409 3.041 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc21 ZINC000003586487 194339691 /nfs/dbraw/zinc/33/96/91/194339691.db2.gz RDKYAGMDYHNAPR-UHFFFAOYSA-N -1 0 457.889 3.475 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000003927571 194366899 /nfs/dbraw/zinc/36/68/99/194366899.db2.gz HMXPOCDLAFAFNT-BHYUGXBJSA-N -1 0 499.714 3.397 50 0 in-vitro JGAARM CC(C)[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21 ZINC000004176470 194382989 /nfs/dbraw/zinc/38/29/89/194382989.db2.gz BHOPTXQDKWCXCT-LZINUQHSSA-N -1 0 454.320 3.494 50 0 JGAARM O=C([O-])c1ccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000009048817 194510684 /nfs/dbraw/zinc/51/06/84/194510684.db2.gz QQUYEETXPYNUEH-UHFFFAOYSA-N -1 0 461.540 3.154 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1 ZINC000009153164 194570268 /nfs/dbraw/zinc/57/02/68/194570268.db2.gz GOVHIPCQEVFZTC-UHFFFAOYSA-N -1 0 451.504 3.038 50 0 JGAARM O=C1C[C@@H](Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C(=O)N1c1ccc(Cl)cc1 ZINC000012604732 195049937 /nfs/dbraw/zinc/04/99/37/195049937.db2.gz YEEOSOWYXDWGGC-MRXNPFEDSA-N -1 0 462.940 3.341 50 0 JGAARM CC[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O ZINC000012687525 195086606 /nfs/dbraw/zinc/08/66/06/195086606.db2.gz SAGQIGGANKIGEZ-SANMLTNESA-N -1 0 466.501 3.436 50 0 JGAARM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000012876260 195166394 /nfs/dbraw/zinc/16/63/94/195166394.db2.gz ICUZXKFJBKMEIZ-DYLHXGEVSA-N -1 0 482.581 3.234 50 0 biogenic JGAARM Cc1coc2c1cc1c(C)c(CC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)[O-])C(C)C)c(=O)oc1c2C ZINC000012888268 195171428 /nfs/dbraw/zinc/17/14/28/195171428.db2.gz MLDOZQOSYCNWLI-FPOVZHCZSA-N -1 0 482.533 3.223 50 0 biogenic JGAARM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1cnn2c1nc(C1CC1)cc2C(F)F)CCC3 ZINC000020617494 195189282 /nfs/dbraw/zinc/18/92/82/195189282.db2.gz BTZXNYZERXUUOI-UHFFFAOYSA-N -1 0 456.478 3.497 50 0 JGAARM COc1cc2c(cc1OC)[C@H](CC(=O)[O-])N(CC(=O)Nc1c(F)c(F)cc(F)c1F)CC2 ZINC000021045930 195271501 /nfs/dbraw/zinc/27/15/01/195271501.db2.gz SEQLINBZBYOZQX-AWEZNQCLSA-N -1 0 456.392 3.273 50 0 JGAARM COc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[n-]1 ZINC000021089233 195274199 /nfs/dbraw/zinc/27/41/99/195274199.db2.gz GPRPWGGJNMVIFW-UHFFFAOYSA-N -1 0 479.967 3.304 50 0 JGAARM CCC(CC)C(=O)Nc1ccc(Oc2cc(C(=O)[O-])nn2C)c(S(=O)(=O)N[C@H](C)CC)c1 ZINC000096317637 130061650 /nfs/dbraw/zinc/06/16/50/130061650.db2.gz ZWAOJYAIWHERME-CYBMUJFWSA-N -1 0 466.560 3.362 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc(Br)cc4)no3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000102819939 130316028 /nfs/dbraw/zinc/31/60/28/130316028.db2.gz GGPQCHVNGRHCAI-JKSUJKDBSA-N -1 0 471.246 3.132 50 0 JGAARM CC(C)CC(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260709 519607496 /nfs/dbraw/zinc/60/74/96/519607496.db2.gz GPAGGJWGYBEUGP-UHFFFAOYSA-N -1 0 481.597 3.052 50 0 JGAARM CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1 ZINC000008606765 519788637 /nfs/dbraw/zinc/78/86/37/519788637.db2.gz OSWREYHWFYGZHU-UHFFFAOYSA-N -1 0 464.960 3.474 50 0 JGAARM CCCC(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260626 519878692 /nfs/dbraw/zinc/87/86/92/519878692.db2.gz NFXVALVXJSBXIR-UHFFFAOYSA-N -1 0 481.597 3.196 50 0 JGAARM CC(C)c1nnc(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])n1Cc1ccco1 ZINC000013408093 519890752 /nfs/dbraw/zinc/89/07/52/519890752.db2.gz VXJFAUZIHIVCFK-LJQANCHMSA-N -1 0 467.551 3.428 50 0 JGAARM CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)cc3)C(=O)CCC(=O)[O-])C2=O)cc1 ZINC000018116174 520386494 /nfs/dbraw/zinc/38/64/94/520386494.db2.gz HEJZYARFBOMUPS-QFIPXVFZSA-N -1 0 482.533 3.052 50 0 JGAARM CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253520 520584692 /nfs/dbraw/zinc/58/46/92/520584692.db2.gz FGYBHCFULIMRTR-UHFFFAOYSA-N -1 0 450.488 3.104 50 0 JGAARM CCOc1ccc(NC(=O)C[C@@](C)(C(=O)[O-])c2ccccc2)cc1S(=O)(=O)N1CCCC1 ZINC000013249217 521072138 /nfs/dbraw/zinc/07/21/38/521072138.db2.gz YWJMCCRCESMBBQ-HSZRJFAPSA-N -1 0 460.552 3.241 50 0 JGAARM CCOc1ccc([N-]S(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2OC)cc1 ZINC000033123193 521129836 /nfs/dbraw/zinc/12/98/36/521129836.db2.gz KSQVIQVJFZDJTJ-UHFFFAOYSA-N -1 0 484.534 3.439 50 0 JGAARM CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])ccc12 ZINC000002129956 521348250 /nfs/dbraw/zinc/34/82/50/521348250.db2.gz PWBZCTGYCLDTGD-NRFANRHFSA-N -1 0 464.474 3.123 50 0 biogenic JGAARM COC(=O)c1c2c(sc1NC(=S)N[N-]S(=O)(=O)c1ccc(OC)c(OC)c1)CCCCC2 ZINC000020259219 521771200 /nfs/dbraw/zinc/77/12/00/521771200.db2.gz ZFEOANUSRGOLGA-UHFFFAOYSA-N -1 0 499.636 3.001 50 0 JGAARM COC(=O)c1ccc([N-]S(=O)(=O)c2c3oc(C(=O)N4CCOCC4)c(C)c3cc(C)c2C)cc1 ZINC000065010877 522130739 /nfs/dbraw/zinc/13/07/39/522130739.db2.gz OELKHMUOJSEPEF-UHFFFAOYSA-N -1 0 486.546 3.418 50 0 JGAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCCC4)o3)sc2C)cc1 ZINC000065116763 522132066 /nfs/dbraw/zinc/13/20/66/522132066.db2.gz ZMGWRTUIHKYIDS-UHFFFAOYSA-N -1 0 490.563 3.320 50 0 JGAARM COC(=O)c1ccccc1S(=O)(=O)[N-]c1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C ZINC000046009510 522290450 /nfs/dbraw/zinc/29/04/50/522290450.db2.gz JDCFAZJNROYMPH-UHFFFAOYSA-N -1 0 467.503 3.257 50 0 JGAARM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4C(F)(F)F)cc32)no1 ZINC000046145576 522294404 /nfs/dbraw/zinc/29/44/04/522294404.db2.gz RHPSULSTBPDODY-UHFFFAOYSA-N -1 0 482.440 3.377 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC2CCC(C(=O)[O-])CC2)CC1 ZINC000008918170 522377642 /nfs/dbraw/zinc/37/76/42/522377642.db2.gz RYILBHSUHOGUJC-OQUMVOOASA-N -1 0 481.634 3.172 50 0 biogenic JGAARM COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2 ZINC000049030422 522451800 /nfs/dbraw/zinc/45/18/00/522451800.db2.gz GREFYTWTMWNEJX-AWEZNQCLSA-N -1 0 450.538 3.113 50 0 JGAARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c1)NC(=O)CCC2=O ZINC000033276708 522706900 /nfs/dbraw/zinc/70/69/00/522706900.db2.gz RWWWCCRTONAERK-UHFFFAOYSA-N -1 0 484.534 3.303 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCC3)c2)cc(OC)c1 ZINC000033307530 522753237 /nfs/dbraw/zinc/75/32/37/522753237.db2.gz BYCWZJGIUHRQRT-UHFFFAOYSA-N -1 0 490.607 3.360 50 0 JGAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)s1 ZINC000033387724 522779351 /nfs/dbraw/zinc/77/93/51/522779351.db2.gz NJLQFKDKZABVBD-YFHOEESVSA-N -1 0 463.566 3.021 50 0 JGAARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1ccccc1C ZINC000033123198 523077203 /nfs/dbraw/zinc/07/72/03/523077203.db2.gz CJNWFTWFUBNWPU-UHFFFAOYSA-N -1 0 454.508 3.349 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3csc(C)n3)CC2)cc1 ZINC000022322664 524644858 /nfs/dbraw/zinc/64/48/58/524644858.db2.gz VQMPPLLPOZSWCM-UHFFFAOYSA-N -1 0 486.619 3.219 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCC3)c2)c(OC)c1 ZINC000033307513 524687214 /nfs/dbraw/zinc/68/72/14/524687214.db2.gz QEBLJXDKMZTBOR-UHFFFAOYSA-N -1 0 490.607 3.360 50 0 JGAARM Cc1cccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)c1 ZINC000033253041 524806757 /nfs/dbraw/zinc/80/67/57/524806757.db2.gz GJPCKGCREQFVHG-UHFFFAOYSA-N -1 0 452.536 3.216 50 0 JGAARM Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCN(c3ccccn3)CC2)c(C(=O)[O-])c1 ZINC000033253037 524875156 /nfs/dbraw/zinc/87/51/56/524875156.db2.gz GNTQZUWVTCWROA-UHFFFAOYSA-N -1 0 470.526 3.355 50 0 JGAARM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000002063357 524914496 /nfs/dbraw/zinc/91/44/96/524914496.db2.gz KWMHLXLINLFRFA-HYARGMPZSA-N -1 0 480.480 3.370 50 0 JGAARM Cc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)c(C)c1 ZINC000006141999 524922768 /nfs/dbraw/zinc/92/27/68/524922768.db2.gz GYLLYXGZSVCOLG-QGZVFWFLSA-N -1 0 456.549 3.305 50 0 JGAARM CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)[O-] ZINC000002146066 525587354 /nfs/dbraw/zinc/58/73/54/525587354.db2.gz NNHPAXDGGSLXOK-FQEVSTJZSA-N -1 0 455.532 3.394 50 0 biogenic JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)n3nc(-c4ccccc4)ccc3=O)cc2)n1 ZINC000044395630 525698356 /nfs/dbraw/zinc/69/83/56/525698356.db2.gz UXZCWXMYUNOPDY-KRWDZBQOSA-N -1 0 490.545 3.009 50 0 JGAARM COc1cccc([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCC3)c2)c1 ZINC000033307515 526210183 /nfs/dbraw/zinc/21/01/83/526210183.db2.gz VASIDMFDDBSQSP-UHFFFAOYSA-N -1 0 460.581 3.352 50 0 JGAARM Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)c(Cl)c3)cn2CC(=O)N2CCOCC2)n1 ZINC000033307911 526300903 /nfs/dbraw/zinc/30/09/03/526300903.db2.gz IJAKQKBTWXMQQD-UHFFFAOYSA-N -1 0 498.989 3.372 50 0 JGAARM O=C([O-])c1cc(N2CCN(c3ccccn3)CC2)ccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000033259860 526348673 /nfs/dbraw/zinc/34/86/73/526348673.db2.gz OXDXRRWSGJDILU-UHFFFAOYSA-N -1 0 456.499 3.046 50 0 JGAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(F)c(F)c3)cn2C)sc1C(=O)N1CCOCC1 ZINC000065137593 526562272 /nfs/dbraw/zinc/56/22/72/526562272.db2.gz HPKQTZQQPSXJBN-UHFFFAOYSA-N -1 0 482.534 3.008 50 0 JGAARM [O-]c1c([C@@H](c2ccccc2Cl)N2CCN(CCO)CC2)sc2nc(-c3ccco3)nn12 ZINC000090485773 527553526 /nfs/dbraw/zinc/55/35/26/527553526.db2.gz GEBNFFYPHZXCLB-QGZVFWFLSA-N -1 0 459.959 3.109 50 0 JGAARM O=C([O-])CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1 ZINC000016115642 527589702 /nfs/dbraw/zinc/58/97/02/527589702.db2.gz YIJKQGXZKOKONA-LFIBNONCSA-N -1 0 451.704 3.464 50 0 JGAARM O=C([O-])COc1ccccc1[C@@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1ccccc1 ZINC000020479452 527619949 /nfs/dbraw/zinc/61/99/49/527619949.db2.gz LJPHILJUFXPTNI-DNVJHFABSA-N -1 0 462.433 3.340 50 0 JGAARM COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])CC1 ZINC000000627361 553715196 /nfs/dbraw/zinc/71/51/96/553715196.db2.gz GHNUGBRXHLTMCU-RTBURBONSA-N -1 0 465.550 3.487 50 0 JGAARM COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1ccc([O-])c(I)c1 ZINC000000861712 553802468 /nfs/dbraw/zinc/80/24/68/553802468.db2.gz JTTWMCLAAKCRAD-OAHLLOKOSA-N -1 0 454.216 3.499 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)n1 ZINC000000943975 553878114 /nfs/dbraw/zinc/87/81/14/553878114.db2.gz GZVBXFZTIWCKDQ-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)nc(OC)n1 ZINC000000944840 553878886 /nfs/dbraw/zinc/87/88/86/553878886.db2.gz OXDLNBXYWHEBBL-UHFFFAOYSA-N -1 0 472.523 3.334 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)n1 ZINC000000945117 553878940 /nfs/dbraw/zinc/87/89/40/553878940.db2.gz KIDVZEVTHUNKAT-UHFFFAOYSA-N -1 0 450.476 3.253 50 0 JGAARM CCOc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000000957107 553884514 /nfs/dbraw/zinc/88/45/14/553884514.db2.gz WXGLMJHAYSEVFX-UHFFFAOYSA-N -1 0 456.524 3.310 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)[O-] ZINC000002109619 554049008 /nfs/dbraw/zinc/04/90/08/554049008.db2.gz MLXKVTZAZDKCPN-SPSFWMDKSA-N -1 0 470.522 3.129 50 0 biogenic JGAARM COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)[O-])c(C)c2cc1OC ZINC000002122971 554056860 /nfs/dbraw/zinc/05/68/60/554056860.db2.gz XGYDZBSEYGQZPQ-QGZVFWFLSA-N -1 0 459.882 3.127 50 0 biogenic JGAARM COc1ccc2c(C)c(CCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1 ZINC000002128958 554059320 /nfs/dbraw/zinc/05/93/20/554059320.db2.gz VAKWXRBCJHZGNB-NRFANRHFSA-N -1 0 464.474 3.042 50 0 biogenic JGAARM Cc1cc(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000002131179 554060293 /nfs/dbraw/zinc/06/02/93/554060293.db2.gz IFCUSJKPOJOJFZ-SPLOXXLWSA-N -1 0 490.512 3.356 50 0 biogenic JGAARM Cc1c(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000002131247 554060312 /nfs/dbraw/zinc/06/03/12/554060312.db2.gz QDRDQVQELXPBPP-FPTDNZKUSA-N -1 0 490.512 3.356 50 0 biogenic JGAARM Cc1cc(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])c2c(C)c(C)c(=O)oc2c1 ZINC000002131655 554060437 /nfs/dbraw/zinc/06/04/37/554060437.db2.gz MMKYMEZOBIWZRU-FOIQADDNSA-N -1 0 478.501 3.485 50 0 biogenic JGAARM Cc1c(C)c2ccc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])cc2oc1=O ZINC000002133053 554060936 /nfs/dbraw/zinc/06/09/36/554060936.db2.gz QUHKWINMBGJWEO-SPLOXXLWSA-N -1 0 464.474 3.176 50 0 biogenic JGAARM CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c12 ZINC000002137968 554063022 /nfs/dbraw/zinc/06/30/22/554063022.db2.gz SVQMTLWGUWEXGN-FQEVSTJZSA-N -1 0 478.501 3.432 50 0 biogenic JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3 ZINC000002138703 554063274 /nfs/dbraw/zinc/06/32/74/554063274.db2.gz JVOGWCJAKHSWQI-FQEVSTJZSA-N -1 0 496.903 3.313 50 0 biogenic JGAARM Cc1ccc(S(=O)(=O)[N-]C(=O)C2=C(O)N(c3nc4ccccc4s3)N[C@@H]2C(F)(F)F)cc1 ZINC000002298806 554138712 /nfs/dbraw/zinc/13/87/12/554138712.db2.gz WUWJLBCTTHGHGP-HNNXBMFYSA-N -1 0 484.481 3.135 50 0 JGAARM COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000002347839 554159961 /nfs/dbraw/zinc/15/99/61/554159961.db2.gz LWRBBMKGJVVERH-UHFFFAOYSA-N -1 0 471.564 3.030 50 0 JGAARM CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc2C1=O ZINC000002654987 554270803 /nfs/dbraw/zinc/27/08/03/554270803.db2.gz DIBZUPGUALTRGH-UHFFFAOYSA-N -1 0 493.545 3.172 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)nc(C)n1 ZINC000002771482 554336542 /nfs/dbraw/zinc/33/65/42/554336542.db2.gz NHVYUDSYLDQYAJ-UHFFFAOYSA-N -1 0 497.396 3.458 50 0 JGAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)Nc1ccc(Br)cc1 ZINC000002786929 554344895 /nfs/dbraw/zinc/34/48/95/554344895.db2.gz RHORIRFNDYPCRX-CVEARBPZSA-N -1 0 462.691 3.034 50 0 JGAARM Cc1ccc(C)c(N2CCN(C(=O)CCn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)CC2)c1 ZINC000002975373 554415253 /nfs/dbraw/zinc/41/52/53/554415253.db2.gz WYXMDEOTWGMZDP-UHFFFAOYSA-N -1 0 466.563 3.144 50 0 JGAARM O=C(CCCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(c2ccc(F)cc2)CC1 ZINC000002975279 554415312 /nfs/dbraw/zinc/41/53/12/554415312.db2.gz PXVUUZZYTMXMIE-UHFFFAOYSA-N -1 0 470.526 3.056 50 0 JGAARM CCN(CCCNC(=O)CCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)c1ccccc1 ZINC000002975309 554415362 /nfs/dbraw/zinc/41/53/62/554415362.db2.gz DDUPUJYUGGGCKA-UHFFFAOYSA-N -1 0 454.552 3.211 50 0 JGAARM O=C(NCCc1ccccc1)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003051893 554424544 /nfs/dbraw/zinc/42/45/44/554424544.db2.gz MHSBDYYEWVLEHL-UHFFFAOYSA-N -1 0 459.527 3.435 50 0 JGAARM CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)CC2)cc1 ZINC000004004768 554472211 /nfs/dbraw/zinc/47/22/11/554472211.db2.gz JXJIYFMOQOYRKM-UHFFFAOYSA-N -1 0 494.573 3.119 50 0 JGAARM COC(=O)CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000008385003 554568030 /nfs/dbraw/zinc/56/80/30/554568030.db2.gz AWYZXAOYXJECII-GOSISDBHSA-N -1 0 469.519 3.298 50 0 JGAARM C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1C ZINC000008400818 554576155 /nfs/dbraw/zinc/57/61/55/554576155.db2.gz HWOKLDYOPUEZLM-LBPRGKRZSA-N -1 0 473.942 3.389 50 0 JGAARM COc1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)cc(Br)c1OCC(=O)[O-] ZINC000008454195 554599581 /nfs/dbraw/zinc/59/95/81/554599581.db2.gz BWKAGGOSQNNJRO-CAOOACKPSA-N -1 0 489.347 3.308 50 0 JGAARM O=C(Cc1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1)N1CCN(C(=O)C2CC2)CC1 ZINC000008778915 554675685 /nfs/dbraw/zinc/67/56/85/554675685.db2.gz CNYXLGQTEOCWEX-UHFFFAOYSA-N -1 0 496.416 3.418 50 0 JGAARM CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)CC1 ZINC000008790392 554683575 /nfs/dbraw/zinc/68/35/75/554683575.db2.gz CSEIMFYFORZMLJ-CGNZLSCGSA-N -1 0 489.613 3.400 50 0 JGAARM CC[C@@H](C)[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)[O-] ZINC000008877218 554772452 /nfs/dbraw/zinc/77/24/52/554772452.db2.gz WWWHAORSCIZWGJ-ASSNKEHSSA-N -1 0 457.523 3.380 50 0 biogenic JGAARM CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000008877276 554772502 /nfs/dbraw/zinc/77/25/02/554772502.db2.gz GTBYYVAKXYVRHX-HJNYFJLDSA-N -1 0 480.565 3.016 50 0 biogenic JGAARM COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)[O-])C(C)C)cc1OC ZINC000008879728 554775164 /nfs/dbraw/zinc/77/51/64/554775164.db2.gz LAAZYIQRYNGKLC-XZOQPEGZSA-N -1 0 472.538 3.487 50 0 biogenic JGAARM CC1(C)CCc2c(cc(OCC(=O)N3CCC[C@H](C(=O)[O-])C3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000008879798 554775401 /nfs/dbraw/zinc/77/54/01/554775401.db2.gz QPSPEZZJMQSOLU-AWEZNQCLSA-N -1 0 455.507 3.087 50 0 biogenic JGAARM CSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1 ZINC000008917475 554812616 /nfs/dbraw/zinc/81/26/16/554812616.db2.gz GNYKFDWOQKNBQH-UHFFFAOYSA-N -1 0 455.974 3.238 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)ccc1NC(=O)c1ccco1 ZINC000008973607 554844482 /nfs/dbraw/zinc/84/44/82/554844482.db2.gz FUSZZWGICMIISY-UHFFFAOYSA-N -1 0 477.882 3.440 50 0 JGAARM CCCCOc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])CCCC1 ZINC000009033924 554868088 /nfs/dbraw/zinc/86/80/88/554868088.db2.gz CFWDJJGYLRUXCE-WSTZPKSXSA-N -1 0 460.596 3.309 50 0 biogenic JGAARM COc1ccccc1-n1[n-]c(C(=O)c2ccccc2)c2c(=O)n(-c3ccccc3OC)c(O)c1-2 ZINC000009046573 554870437 /nfs/dbraw/zinc/87/04/37/554870437.db2.gz ZUZQEZAJBSNUGJ-GMAHTHKFSA-N -1 0 455.470 3.321 50 0 JGAARM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000009057865 554876970 /nfs/dbraw/zinc/87/69/70/554876970.db2.gz CSFQKEXNVRJLHV-UHFFFAOYSA-N -1 0 496.607 3.222 50 0 JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](NC(=O)Cc3ccccc3)C(C)C)cc2)nc(C)n1 ZINC000009126853 554921300 /nfs/dbraw/zinc/92/13/00/554921300.db2.gz QREHACWYTSOFIT-XMMPIXPASA-N -1 0 495.605 3.216 50 0 JGAARM CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])[nH]c(=O)n(-c2ccc(Br)cc2)c1=O ZINC000009129123 554926851 /nfs/dbraw/zinc/92/68/51/554926851.db2.gz RSPDCSBPLQHZEN-FQEVSTJZSA-N -1 0 481.350 3.443 50 0 JGAARM O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(-c2ccno2)c1 ZINC000009153278 554942649 /nfs/dbraw/zinc/94/26/49/554942649.db2.gz HYUZOVRJULJMFE-UHFFFAOYSA-N -1 0 478.461 3.473 50 0 JGAARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1cc(C)ccc1C ZINC000009226205 554998784 /nfs/dbraw/zinc/99/87/84/554998784.db2.gz SXJZDBGUZLNIRY-UHFFFAOYSA-N -1 0 451.504 3.304 50 0 JGAARM Cc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1C ZINC000009283956 555056252 /nfs/dbraw/zinc/05/62/52/555056252.db2.gz KAYBWUGLRLNBCC-INIZCTEOSA-N -1 0 454.508 3.078 50 0 JGAARM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCCC3=CCCCC3)[n-]c2=O)cc1Cl ZINC000009319619 555094297 /nfs/dbraw/zinc/09/42/97/555094297.db2.gz VQJXQDKWRCGJDM-UHFFFAOYSA-N -1 0 498.026 3.364 50 0 JGAARM CC(C)COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000009334476 555101906 /nfs/dbraw/zinc/10/19/06/555101906.db2.gz VSIYZTLLLWFDEA-QGZVFWFLSA-N -1 0 498.561 3.496 50 0 JGAARM Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC000009352303 555117677 /nfs/dbraw/zinc/11/76/77/555117677.db2.gz XGWGDLKGXFVGSR-UHFFFAOYSA-N -1 0 463.523 3.036 50 0 JGAARM COc1ccc(CCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC ZINC000009356446 555121688 /nfs/dbraw/zinc/12/16/88/555121688.db2.gz FRSJMEQRPZPHFZ-UHFFFAOYSA-N -1 0 498.557 3.248 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCC2)cc1C(=O)N1CCCC1 ZINC000009356535 555121891 /nfs/dbraw/zinc/12/18/91/555121891.db2.gz SZJQMZYHNJDERU-UHFFFAOYSA-N -1 0 471.579 3.358 50 0 JGAARM O=C(COCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009367412 555129401 /nfs/dbraw/zinc/12/94/01/555129401.db2.gz NFVGYALUNGCQGF-UHFFFAOYSA-N -1 0 455.521 3.042 50 0 JGAARM COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n[n-]c1=S ZINC000009368575 555131627 /nfs/dbraw/zinc/13/16/27/555131627.db2.gz STFNQGBUJSYCLQ-UHFFFAOYSA-N -1 0 487.607 3.043 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2c(C)n[nH]c2C)c1 ZINC000009378634 555140241 /nfs/dbraw/zinc/14/02/41/555140241.db2.gz VZUXOFCPRRVFKX-UHFFFAOYSA-N -1 0 458.540 3.416 50 0 JGAARM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000009424685 555189332 /nfs/dbraw/zinc/18/93/32/555189332.db2.gz JUMCWXATNOIGLB-XPNTWCBSSA-N -1 0 474.469 3.453 50 0 JGAARM O=C(NCCOc1ccc(Cl)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000009468043 555246648 /nfs/dbraw/zinc/24/66/48/555246648.db2.gz PSWNKHKMUIYJQG-UHFFFAOYSA-N -1 0 486.937 3.119 50 0 JGAARM Cc1ccc2nc(NC(=O)CSc3nc(N)c(NC(=O)c4ccccc4)c(=O)[n-]3)sc2c1 ZINC000009518037 555311913 /nfs/dbraw/zinc/31/19/13/555311913.db2.gz RDZCHWJNFHWMFU-UHFFFAOYSA-N -1 0 466.548 3.253 50 0 JGAARM COc1ccc(C(=O)CSc2nc(NC(C)=O)c(NC(=O)c3cccs3)c(=O)[n-]2)cc1 ZINC000009518290 555312943 /nfs/dbraw/zinc/31/29/43/555312943.db2.gz PPACRIZMPRJNRJ-UHFFFAOYSA-N -1 0 458.521 3.026 50 0 JGAARM CCCCCN(C(=O)NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000009546602 555342301 /nfs/dbraw/zinc/34/23/01/555342301.db2.gz YTIPJELXIUDIHN-UHFFFAOYSA-N -1 0 481.596 3.292 50 0 JGAARM CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O ZINC000009646078 555359184 /nfs/dbraw/zinc/35/91/84/555359184.db2.gz ALIAZDZESUCLHW-AREMUKBSSA-N -1 0 466.501 3.436 50 0 JGAARM CCOc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)c(OCC)c1 ZINC000009572700 555369709 /nfs/dbraw/zinc/36/97/09/555369709.db2.gz MLPYDCVELJMDIB-UHFFFAOYSA-N -1 0 477.564 3.145 50 0 JGAARM CCOc1ccc(NC(=O)C[C@](C)(C(=O)[O-])c2ccccc2)cc1S(=O)(=O)N1CCCC1 ZINC000013249219 555370411 /nfs/dbraw/zinc/37/04/11/555370411.db2.gz YWJMCCRCESMBBQ-QHCPKHFHSA-N -1 0 460.552 3.241 50 0 JGAARM CCn1c(Cc2ccccc2)nnc1SCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013407514 555396683 /nfs/dbraw/zinc/39/66/83/555396683.db2.gz SOMMBGDARBYMEV-FQEVSTJZSA-N -1 0 463.563 3.274 50 0 JGAARM Cn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1-c1ccccc1F ZINC000013417830 555397554 /nfs/dbraw/zinc/39/75/54/555397554.db2.gz AGHZGJYSZFAQIM-GOSISDBHSA-N -1 0 453.499 3.007 50 0 JGAARM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCCC2)c1)c1c(F)cc(F)c(Cl)c1F ZINC000009613006 555447518 /nfs/dbraw/zinc/44/75/18/555447518.db2.gz NNNDDEOWVBHWAI-UHFFFAOYSA-N -1 0 454.879 3.343 50 0 JGAARM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)Cc4ccsc4)CC3)c(F)cc2c1=O ZINC000009723037 555454441 /nfs/dbraw/zinc/45/44/41/555454441.db2.gz GRENGSPOMOVTQV-UHFFFAOYSA-N -1 0 455.511 3.127 50 0 JGAARM COc1ccc([C@H]2[C@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc1Br ZINC000009776716 555495088 /nfs/dbraw/zinc/49/50/88/555495088.db2.gz LVQTXYMZLXRMEK-MSOLQXFVSA-N -1 0 450.285 3.470 50 0 JGAARM O=C(c1ccco1)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2)CC1 ZINC000009796981 555513892 /nfs/dbraw/zinc/51/38/92/555513892.db2.gz GHHQNDUPJDDPNJ-UHFFFAOYSA-N -1 0 479.967 3.394 50 0 JGAARM CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])n(C)c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000013576647 555515828 /nfs/dbraw/zinc/51/58/28/555515828.db2.gz GAYKQQXADJDTNK-OAQYLSRUSA-N -1 0 450.926 3.344 50 0 JGAARM C/C(=C/C(=O)Nc1ccc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C(=O)[O-] ZINC000013579240 555518332 /nfs/dbraw/zinc/51/83/32/555518332.db2.gz WBQJXAILVDTBCW-PEZBUJJGSA-N -1 0 457.527 3.236 50 0 JGAARM O=C(c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1)N1CCC(O)CC1 ZINC000013687788 555581061 /nfs/dbraw/zinc/58/10/61/555581061.db2.gz HWAJTWOYHKOFIU-UHFFFAOYSA-N -1 0 451.957 3.347 50 0 JGAARM COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)[N-]C(=O)c2ccccc2OC)cc1 ZINC000009983076 555582488 /nfs/dbraw/zinc/58/24/88/555582488.db2.gz GPIUYBGIDQGNKT-UHFFFAOYSA-N -1 0 490.512 3.389 50 0 JGAARM O=S(=O)([N-]c1cc(-c2ccccc2)nn1[C@H]1CCS(=O)(=O)C1)c1cccc(Cl)c1 ZINC000013724435 555599647 /nfs/dbraw/zinc/59/96/47/555599647.db2.gz RFLMCWSRTFTDLU-INIZCTEOSA-N -1 0 451.957 3.364 50 0 JGAARM CCOC(=O)c1sc(NC(=O)CSc2nc([O-])c(CC)c(=O)n2-c2ccccc2)nc1C ZINC000010034994 555602223 /nfs/dbraw/zinc/60/22/23/555602223.db2.gz DXGAHCCSQZNXAD-UHFFFAOYSA-N -1 0 474.564 3.173 50 0 JGAARM Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)c1 ZINC000010060238 555612360 /nfs/dbraw/zinc/61/23/60/555612360.db2.gz DUKVGBPJZPNYQL-UHFFFAOYSA-N -1 0 459.549 3.420 50 0 JGAARM COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CSc1nc([O-])cc(=O)n1-c1ccccc1)CC2 ZINC000013957290 555661476 /nfs/dbraw/zinc/66/14/76/555661476.db2.gz HQVCZOAITORHHG-OAHLLOKOSA-N -1 0 467.547 3.193 50 0 JGAARM COc1ccc(CCNC(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccco2)c3=O)cc1OC ZINC000014062582 555675376 /nfs/dbraw/zinc/67/53/76/555675376.db2.gz HQYPXASDZJUORO-UHFFFAOYSA-N -1 0 465.531 3.316 50 0 JGAARM O=C(CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[n-]1)Nc1ccc(Br)cc1 ZINC000010433691 555707967 /nfs/dbraw/zinc/70/79/67/555707967.db2.gz AHWVFBKPIWCRHJ-UHFFFAOYSA-N -1 0 480.365 3.096 50 0 JGAARM O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[n-]1)N1CCCc2ccccc21 ZINC000010433708 555707983 /nfs/dbraw/zinc/70/79/83/555707983.db2.gz VNAPVEJCGKFMBC-UHFFFAOYSA-N -1 0 475.979 3.328 50 0 JGAARM COCCCNC(=O)c1ccc(Cn2c(=O)c3[nH]c4ccc(OC)cc4c3[n-]c2=S)cc1 ZINC000020331228 555776257 /nfs/dbraw/zinc/77/62/57/555776257.db2.gz IIASDFYCMMKOMM-UHFFFAOYSA-N -1 0 452.536 3.364 50 0 JGAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)NCCc2nnc3ccccn32)c1 ZINC000011547055 555786765 /nfs/dbraw/zinc/78/67/65/555786765.db2.gz RAEATLPOWIGKIP-UHFFFAOYSA-N -1 0 485.953 3.165 50 0 JGAARM O=C(CSc1nc(-c2ccccc2)[n-]c1S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 ZINC000011695879 555802646 /nfs/dbraw/zinc/80/26/46/555802646.db2.gz WNKCYHVPTQZDJH-KRWDZBQOSA-N -1 0 457.577 3.297 50 0 JGAARM Cc1c2occ(C(C)(C)C)c2cc2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc12 ZINC000011865580 555840540 /nfs/dbraw/zinc/84/05/40/555840540.db2.gz JMOWXWVVSVIBKV-GOSISDBHSA-N -1 0 485.537 3.014 50 0 JGAARM Cc1nc(-c2coc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc3c2=O)cs1 ZINC000011865720 555840835 /nfs/dbraw/zinc/84/08/35/555840835.db2.gz GOWUQWOFFABPPT-LJQANCHMSA-N -1 0 464.499 3.416 50 0 JGAARM CCC[C@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)NCC(=O)[O-] ZINC000011867542 555844809 /nfs/dbraw/zinc/84/48/09/555844809.db2.gz WJTSOUYLZPBWJZ-FQEVSTJZSA-N -1 0 498.576 3.158 50 0 biogenic JGAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)c(F)c3)cc2)nc(C)n1 ZINC000022034459 555864860 /nfs/dbraw/zinc/86/48/60/555864860.db2.gz HBONNELDRDLDBU-UHFFFAOYSA-N -1 0 477.518 3.299 50 0 JGAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2OC)cc1 ZINC000011990938 555877819 /nfs/dbraw/zinc/87/78/19/555877819.db2.gz HACSLOUQAIZAEG-UHFFFAOYSA-N -1 0 463.556 3.281 50 0 JGAARM COc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000022131680 555880173 /nfs/dbraw/zinc/88/01/73/555880173.db2.gz SRZAEPQBJRLZQR-UHFFFAOYSA-N -1 0 475.473 3.143 50 0 JGAARM CCc1nc2sc([C@H](c3cccc(C(F)(F)F)c3)N3CCN(C(C)=O)CC3)c([O-])n2n1 ZINC000012341946 555954355 /nfs/dbraw/zinc/95/43/55/555954355.db2.gz WATKQZPUUJHLIN-INIZCTEOSA-N -1 0 453.490 3.331 50 0 JGAARM O=C(NCCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1 ZINC000012376313 555963859 /nfs/dbraw/zinc/96/38/59/555963859.db2.gz NFQPLZHSLQAOMB-FQEVSTJZSA-N -1 0 463.559 3.063 50 0 JGAARM CCOc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc6c(c5)CCC6)c(=O)c3=4)n2)cc1OC ZINC000023126621 556015766 /nfs/dbraw/zinc/01/57/66/556015766.db2.gz YQTWGCMFIGPEKT-FGZHOGPDSA-N -1 0 488.504 3.126 50 0 JGAARM CC(=O)NCc1ccc(C(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)s1 ZINC000023199384 556030882 /nfs/dbraw/zinc/03/08/82/556030882.db2.gz YFCBRZLKBJECKT-UHFFFAOYSA-N -1 0 478.573 3.286 50 0 JGAARM CCOc1c(Br)cc(F)cc1[N-]S(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC ZINC000023399092 556051784 /nfs/dbraw/zinc/05/17/84/556051784.db2.gz LWRDKMKIQIRRLA-UHFFFAOYSA-N -1 0 490.303 3.361 50 0 JGAARM O=S(=O)([N-]c1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc(Br)cc1Cl ZINC000012560811 556053333 /nfs/dbraw/zinc/05/33/33/556053333.db2.gz FGMSXIZRLWHKFJ-UHFFFAOYSA-N -1 0 465.778 3.344 50 0 JGAARM COc1cccc(NC(=O)c2ccc3c(c2)[nH]c(=O)c(S(=O)(=O)c2ccccc2)c3[O-])c1 ZINC000015934811 556072482 /nfs/dbraw/zinc/07/24/82/556072482.db2.gz QRLPKSHIIKUHDN-UHFFFAOYSA-N -1 0 450.472 3.327 50 0 JGAARM COc1ccc(S(=O)(=O)c2c([O-])c3ccc(C(=O)Nc4cccc(F)c4)cc3[nH]c2=O)cc1 ZINC000015935532 556073070 /nfs/dbraw/zinc/07/30/70/556073070.db2.gz SKTOASZASKVFOE-UHFFFAOYSA-N -1 0 468.462 3.467 50 0 JGAARM COc1cc(Br)c(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)c(OC)c2)cc1OC ZINC000012583481 556080846 /nfs/dbraw/zinc/08/08/46/556080846.db2.gz GRVDJYDJHQJRER-UHFFFAOYSA-N -1 0 485.356 3.403 50 0 JGAARM O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 ZINC000024361986 556129844 /nfs/dbraw/zinc/12/98/44/556129844.db2.gz PIXOTWWOEQJGIJ-UHFFFAOYSA-N -1 0 454.487 3.034 50 0 JGAARM CCOC(=O)c1cc2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2[nH]1 ZINC000024749950 556149088 /nfs/dbraw/zinc/14/90/88/556149088.db2.gz BOBPZCFWBHJPOB-UHFFFAOYSA-N -1 0 465.491 3.188 50 0 JGAARM COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1ccc(-c2nnnn2C2CC2)cc1 ZINC000024775712 556154898 /nfs/dbraw/zinc/15/48/98/556154898.db2.gz HCQJTLGNGQETHN-UHFFFAOYSA-N -1 0 478.328 3.025 50 0 JGAARM COc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(C)cc3)c(=O)[n-]2)cc1 ZINC000016847716 556169607 /nfs/dbraw/zinc/16/96/07/556169607.db2.gz FVWQBURPLMYRMA-UHFFFAOYSA-N -1 0 485.504 3.350 50 0 JGAARM COc1ccc(S(=O)(=O)[N-]c2nc(CCC(=O)NCCc3ccc(F)cc3)cs2)cc1 ZINC000016848554 556169905 /nfs/dbraw/zinc/16/99/05/556169905.db2.gz ZGQKZYGTJOMJQW-UHFFFAOYSA-N -1 0 463.556 3.383 50 0 JGAARM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1 ZINC000025066359 556178400 /nfs/dbraw/zinc/17/84/00/556178400.db2.gz SILRYWFMQCDDHA-UHFFFAOYSA-N -1 0 472.354 3.185 50 0 JGAARM COc1cc([C@@H]2NC(=O)N(C)[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc(OC)c1OC ZINC000025329139 556209121 /nfs/dbraw/zinc/20/91/21/556209121.db2.gz HOYVBGVMYNTZLL-DOXZYTNZSA-N -1 0 474.457 3.220 50 0 JGAARM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@]1(C3)C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000017044751 556210739 /nfs/dbraw/zinc/21/07/39/556210739.db2.gz XYLFYXQAWOLEKJ-AFMDSPMNSA-N -1 0 471.517 3.418 50 0 JGAARM O=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 ZINC000013078933 556278473 /nfs/dbraw/zinc/27/84/73/556278473.db2.gz SQYAEVLEBISDKL-UHFFFAOYSA-N -1 0 460.533 3.305 50 0 JGAARM CSCC[C@H](NC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)[O-] ZINC000013120190 556332428 /nfs/dbraw/zinc/33/24/28/556332428.db2.gz PUDRBIVFCGHTPD-SFHVURJKSA-N -1 0 453.520 3.247 50 0 JGAARM CC(C)c1csc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1 ZINC000028778358 556341176 /nfs/dbraw/zinc/34/11/76/556341176.db2.gz SOGUEBSAGNPUTC-UHFFFAOYSA-N -1 0 457.537 3.489 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cn3ccccc3=O)o2)c1 ZINC000029406041 556351497 /nfs/dbraw/zinc/35/14/97/556351497.db2.gz MWABQFYBQKVQFT-UHFFFAOYSA-N -1 0 495.513 3.257 50 0 JGAARM COCCn1c(=O)c2c(nc1SCC(=O)NCc1ccc(C(=O)[O-])cc1)sc1c2CCCC1 ZINC000013138004 556369378 /nfs/dbraw/zinc/36/93/78/556369378.db2.gz SDNXUPLWAOSHEN-UHFFFAOYSA-N -1 0 487.603 3.090 50 0 JGAARM Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000031666555 556401617 /nfs/dbraw/zinc/40/16/17/556401617.db2.gz DJKZKVGJJDVVRH-UHFFFAOYSA-N -1 0 484.486 3.223 50 0 JGAARM O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)N1CCN(c2ncc(Br)cn2)CC1 ZINC000032074261 556413569 /nfs/dbraw/zinc/41/35/69/556413569.db2.gz NENKVZBRGZFZBS-INIZCTEOSA-N -1 0 450.724 3.322 50 0 JGAARM CC[NH+]1CCN(c2ccccc2[N-]S(=O)(=O)c2cc(Br)cc(C(=O)[O-])c2F)CC1 ZINC000032815240 556502826 /nfs/dbraw/zinc/50/28/26/556502826.db2.gz ZUKJMRJGTWPJKI-UHFFFAOYSA-N -1 0 486.363 3.229 50 0 JGAARM COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1ccccc1Cn1cccn1 ZINC000032833775 556506892 /nfs/dbraw/zinc/50/68/92/556506892.db2.gz HHZXIDFGZYRSGG-UHFFFAOYSA-N -1 0 450.314 3.281 50 0 JGAARM COc1ccc(C(=O)N(C)Cc2nnc3n2CCCCC3)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000032865921 556516398 /nfs/dbraw/zinc/51/63/98/556516398.db2.gz BKSWWSJOUDOEMK-UHFFFAOYSA-N -1 0 483.594 3.395 50 0 JGAARM Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000032870601 556517808 /nfs/dbraw/zinc/51/78/08/556517808.db2.gz MGKUMXPPGHXRKM-UHFFFAOYSA-N -1 0 497.360 3.051 50 0 JGAARM CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 ZINC000032961845 556579286 /nfs/dbraw/zinc/57/92/86/556579286.db2.gz ZSEXSERTDOWLPS-UHFFFAOYSA-N -1 0 497.957 3.126 50 0 JGAARM O=C([O-])c1ccc(N2CCN(c3ccccn3)CC2)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000032961875 556579399 /nfs/dbraw/zinc/57/93/99/556579399.db2.gz UEBRPQPVRSBXGV-UHFFFAOYSA-N -1 0 456.499 3.046 50 0 JGAARM C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccc(C(=O)[O-])cc2)c1 ZINC000008723747 569599339 /nfs/dbraw/zinc/59/93/39/569599339.db2.gz YPYXILUMQNBWHV-INIZCTEOSA-N -1 0 450.516 3.455 50 0 JGAARM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])C1 ZINC000032962062 569602850 /nfs/dbraw/zinc/60/28/50/569602850.db2.gz BRGDIGNONAMYLG-KRWDZBQOSA-N -1 0 474.535 3.168 50 0 JGAARM COc1cccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)c1 ZINC000032975691 569606309 /nfs/dbraw/zinc/60/63/09/569606309.db2.gz NEUFZHAHNYASSL-RTBURBONSA-N -1 0 458.536 3.180 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1OC ZINC000032975785 569606432 /nfs/dbraw/zinc/60/64/32/569606432.db2.gz IZYQUSSQEQCYDL-IAGOWNOFSA-N -1 0 458.536 3.180 50 0 JGAARM CCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(c3ccccn3)CC2)cc1C(=O)[O-] ZINC000033007075 569615212 /nfs/dbraw/zinc/61/52/12/569615212.db2.gz FTEVDLQJYALWHE-UHFFFAOYSA-N -1 0 466.563 3.470 50 0 JGAARM CCOC(=O)N1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)COc4ccccc4)ccc3n2)CC1 ZINC000033010415 569616743 /nfs/dbraw/zinc/61/67/43/569616743.db2.gz YQXYRFCCOJCXFC-UHFFFAOYSA-N -1 0 478.505 3.229 50 0 JGAARM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)c(C(=O)[O-])c2)CC1 ZINC000064589274 569620841 /nfs/dbraw/zinc/62/08/41/569620841.db2.gz XTOICNBBWAWANL-UHFFFAOYSA-N -1 0 472.973 3.281 50 0 JGAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)[O-])c2)CC1 ZINC000064590306 569621471 /nfs/dbraw/zinc/62/14/71/569621471.db2.gz XPAYEFBWSAJVGP-UHFFFAOYSA-N -1 0 472.973 3.327 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC[C@@H](C[NH+]3CCCC3)C2)cc1 ZINC000064844142 569638348 /nfs/dbraw/zinc/63/83/48/569638348.db2.gz PGXGUHONRBUMEB-SFHVURJKSA-N -1 0 458.584 3.201 50 0 JGAARM CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC[C@@H](C[NH+]3CCCC3)C2)cc1 ZINC000064844190 569638384 /nfs/dbraw/zinc/63/83/84/569638384.db2.gz KYJZHWUYSFBKCS-SFHVURJKSA-N -1 0 488.610 3.292 50 0 JGAARM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4c(C)cccc4C)c(Cl)cc32)no1 ZINC000065022386 569648972 /nfs/dbraw/zinc/64/89/72/569648972.db2.gz FBVDNGSVAJJZPI-UHFFFAOYSA-N -1 0 462.915 3.375 50 0 JGAARM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c(Cl)cc32)no1 ZINC000065022416 569648987 /nfs/dbraw/zinc/64/89/87/569648987.db2.gz WVIIGDPXULJZEY-UHFFFAOYSA-N -1 0 462.915 3.375 50 0 JGAARM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(C)cc4C)c(Cl)cc32)no1 ZINC000065022410 569648994 /nfs/dbraw/zinc/64/89/94/569648994.db2.gz QWLSIMMKEBIMSN-UHFFFAOYSA-N -1 0 462.915 3.375 50 0 JGAARM CCCCOc1ccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)OCC)C3)c(=O)[n-]2)cc1 ZINC000034763285 569658093 /nfs/dbraw/zinc/65/80/93/569658093.db2.gz KMDYSOZHCQMVGS-SFHVURJKSA-N -1 0 456.543 3.157 50 0 JGAARM COc1cccc(COc2ccc(-c3nnc(CCC(=O)NC[C@H]4CCCO4)c(=O)[n-]3)cc2)c1 ZINC000034763227 569658106 /nfs/dbraw/zinc/65/81/06/569658106.db2.gz XDSSJHQENPOMOW-OAQYLSRUSA-N -1 0 464.522 3.060 50 0 JGAARM CCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)[n-]2)cc1 ZINC000034763769 569658120 /nfs/dbraw/zinc/65/81/20/569658120.db2.gz OQWZQCQDZIBOHI-UHFFFAOYSA-N -1 0 466.538 3.342 50 0 JGAARM CCOc1cccc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[n-]2)c1 ZINC000034764839 569658287 /nfs/dbraw/zinc/65/82/87/569658287.db2.gz RKTDDLUICKUZTA-UHFFFAOYSA-N -1 0 451.502 3.063 50 0 JGAARM COc1cc(-c2nnc(CCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)[n-]2)ccc1OC(C)C ZINC000034765930 569658360 /nfs/dbraw/zinc/65/83/60/569658360.db2.gz OWXJLWMDFGOVNX-UHFFFAOYSA-N -1 0 495.555 3.461 50 0 JGAARM COc1cc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[n-]2)ccc1OCc1ccc(F)cc1 ZINC000034766384 569658498 /nfs/dbraw/zinc/65/84/98/569658498.db2.gz GESBSLLGSHESNS-UHFFFAOYSA-N -1 0 484.553 3.479 50 0 JGAARM CCOC(=O)c1cccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)c1 ZINC000065097375 569661200 /nfs/dbraw/zinc/66/12/00/569661200.db2.gz AWUUONCDLYOWAT-UHFFFAOYSA-N -1 0 476.536 3.012 50 0 JGAARM Cc1sc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1ccc(C)c(Cl)c1 ZINC000065097718 569661462 /nfs/dbraw/zinc/66/14/62/569661462.db2.gz VDNUZIBZUWQKPA-UHFFFAOYSA-N -1 0 482.971 3.342 50 0 JGAARM Cc1sc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1cccc(Cl)c1C ZINC000065097717 569661553 /nfs/dbraw/zinc/66/15/53/569661553.db2.gz IDLGVZIQZQBRBN-UHFFFAOYSA-N -1 0 482.971 3.342 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCC3)o2)sc1C ZINC000065116626 569666546 /nfs/dbraw/zinc/66/65/46/569666546.db2.gz ZYOLPMCZQVSPDJ-UHFFFAOYSA-N -1 0 462.553 3.460 50 0 JGAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccc3C)cn2C)sc1C(=O)N1CCOCC1 ZINC000065137565 569668540 /nfs/dbraw/zinc/66/85/40/569668540.db2.gz OQOQSHWQCLTVPD-UHFFFAOYSA-N -1 0 460.581 3.039 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCCC4)n3)ccc2C)c1 ZINC000065318943 569673396 /nfs/dbraw/zinc/67/33/96/569673396.db2.gz CNPIFSILAWXAKM-UHFFFAOYSA-N -1 0 486.550 3.489 50 0 JGAARM COc1cc(OC)c([C@@H]2NC(=O)N(C)[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000067207050 569678199 /nfs/dbraw/zinc/67/81/99/569678199.db2.gz CPXMZWXXWGJXLS-BXWFABGCSA-N -1 0 474.457 3.220 50 0 JGAARM O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)ccc2F)cnc1N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000035397848 569688427 /nfs/dbraw/zinc/68/84/27/569688427.db2.gz IYGDJXWXQLGREH-OAHLLOKOSA-N -1 0 480.537 3.171 50 0 JGAARM CCCn1nc(C)cc1CN(C)c1ncc(NS(=O)(=O)c2ccc(OC)cc2)cc1C(=O)[O-] ZINC000035397877 569688625 /nfs/dbraw/zinc/68/86/25/569688625.db2.gz GUGMJEINSYDKSS-UHFFFAOYSA-N -1 0 473.555 3.141 50 0 JGAARM CC(C)Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191509 569699830 /nfs/dbraw/zinc/69/98/30/569699830.db2.gz INHMNZZAIIJYJM-UHFFFAOYSA-N -1 0 499.568 3.475 50 0 JGAARM O=C(c1nnc(-c2cc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)c[nH]2)o1)N1CCCC1 ZINC000085808890 569715512 /nfs/dbraw/zinc/71/55/12/569715512.db2.gz IEEVSKBSLRYXAF-UHFFFAOYSA-N -1 0 455.418 3.120 50 0 JGAARM COc1cccc(S(=O)(=O)[N-]C(=O)c2ccccc2OCc2cn3cc(C)ccc3n2)c1 ZINC000089668954 569719513 /nfs/dbraw/zinc/71/95/13/569719513.db2.gz PVYCPXDVACNVLU-UHFFFAOYSA-N -1 0 451.504 3.349 50 0 JGAARM COc1ccc(CCn2c(=O)c3ccc(C(=O)NCc4ccccn4)cc3[n-]c2=S)cc1OC ZINC000090430377 569720758 /nfs/dbraw/zinc/72/07/58/569720758.db2.gz FNDSNOOEPKGUEK-UHFFFAOYSA-N -1 0 476.558 3.270 50 0 JGAARM O=C(Nc1nc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)co1)c1ccsc1 ZINC000090582906 569720981 /nfs/dbraw/zinc/72/09/81/569720981.db2.gz BTSMIOOGDUAGFT-UHFFFAOYSA-N -1 0 475.533 3.498 50 0 JGAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000091297636 569721361 /nfs/dbraw/zinc/72/13/61/569721361.db2.gz BHTRKEVKTKCXOH-KZJZQOMPSA-N -1 0 499.714 3.397 50 0 JGAARM CCCNS(=O)(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1Oc1c(C)c(C(=O)[O-])nn1C ZINC000095545175 569726936 /nfs/dbraw/zinc/72/69/36/569726936.db2.gz GYGRYJSFVRLGAE-UHFFFAOYSA-N -1 0 490.513 3.299 50 0 JGAARM COC(=O)C[C@H](c1c([O-])nc2ccc(Br)cn2c1=O)C1=Cc2ccccc2OC1 ZINC000096113953 569733051 /nfs/dbraw/zinc/73/30/51/569733051.db2.gz WCGMNSLWCQVBNT-HNNXBMFYSA-N -1 0 457.280 3.285 50 0 biogenic JGAARM Cc1n[nH]c(C)c1Cc1ccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[n-]n4c3=O)C2)o1 ZINC000097112172 569744236 /nfs/dbraw/zinc/74/42/36/569744236.db2.gz SNCHYIVOHKZEQC-UHFFFAOYSA-N -1 0 468.517 3.412 50 0 JGAARM CCOC(=O)[C@](NC(=O)c1cccc(F)c1)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F ZINC000100095323 569752862 /nfs/dbraw/zinc/75/28/62/569752862.db2.gz JRGLSQSBYZGBOU-DYESRHJHSA-N -1 0 465.403 3.459 50 0 JGAARM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036358012 569772125 /nfs/dbraw/zinc/77/21/25/569772125.db2.gz FNTUDBCVHRXVNF-LJQANCHMSA-N -1 0 462.428 3.238 50 0 JGAARM Cn1c2ccccc2c([C@@H](C(=O)[O-])[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C(=O)[O-] ZINC000036358810 569772198 /nfs/dbraw/zinc/77/21/98/569772198.db2.gz XEDAFVWQZHBNJA-IBGZPJMESA-N -1 0 462.428 3.238 50 0 JGAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21 ZINC000036359050 569772262 /nfs/dbraw/zinc/77/22/62/569772262.db2.gz NFCHQJTXJQVYBI-JOCHJYFZSA-N -1 0 459.905 3.462 50 0 JGAARM Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)C(C)C)cc32)CC1 ZINC000036364808 569772675 /nfs/dbraw/zinc/77/26/75/569772675.db2.gz XTHNEOVDAYHKSE-JOCHJYFZSA-N -1 0 453.543 3.311 50 0 JGAARM CC(C)(C)OC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036360487 569772725 /nfs/dbraw/zinc/77/27/25/569772725.db2.gz UPPCWXWUARSORH-GOSISDBHSA-N -1 0 451.907 3.058 50 0 JGAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CC[NH+](Cc3ccccc3)CC2)c2cc(Br)ccc21 ZINC000036365892 569772869 /nfs/dbraw/zinc/77/28/69/569772869.db2.gz HCBQWPVGLMPYRD-JOCHJYFZSA-N -1 0 486.366 3.432 50 0 JGAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21 ZINC000036366421 569773032 /nfs/dbraw/zinc/77/30/32/569773032.db2.gz UWPZMKLTDJYSKZ-OAQYLSRUSA-N -1 0 476.455 3.478 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(SC)c4)c=3c2=O)cc1Cl ZINC000101168855 569785795 /nfs/dbraw/zinc/78/57/95/569785795.db2.gz XZYRGENANYOOMO-ZWKOTPCHSA-N -1 0 459.915 3.002 50 0 JGAARM CC(C)c1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1 ZINC000101262495 569788291 /nfs/dbraw/zinc/78/82/91/569788291.db2.gz LXCOFKSZAUTVQD-WOJBJXKFSA-N -1 0 460.450 3.082 50 0 JGAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(C(C)C)cc5)c(=O)c3=4)n2)c(OC)c1 ZINC000101262683 569788434 /nfs/dbraw/zinc/78/84/34/569788434.db2.gz JMOCOVPCOCZJCJ-RTWAWAEBSA-N -1 0 476.493 3.371 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5OCC)no4)c=3c2=O)cc1 ZINC000101272697 569788841 /nfs/dbraw/zinc/78/88/41/569788841.db2.gz PNXYIHQFCABLLL-WOJBJXKFSA-N -1 0 462.466 3.027 50 0 JGAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(Br)cc5)no4)c=3c2=O)cc1 ZINC000101275129 569788889 /nfs/dbraw/zinc/78/88/89/569788889.db2.gz HOVJRDYMVQNULC-SJORKVTESA-N -1 0 483.282 3.001 50 0 JGAARM COc1ccc(Cl)cc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(C)c(Cl)c3)c(=O)c1=2 ZINC000101352861 569794097 /nfs/dbraw/zinc/79/40/97/569794097.db2.gz MPLMNLRFZMYJRB-ROUUACIJSA-N -1 0 462.293 3.242 50 0 JGAARM COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C)c3[O-])=Nc3ccccc3S2)cc(OC)c1OC ZINC000101494960 569800152 /nfs/dbraw/zinc/80/01/52/569800152.db2.gz AQTDLOJLKOSVLD-SFHVURJKSA-N -1 0 469.519 3.163 50 0 JGAARM COc1cccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)c1 ZINC000101629209 569802160 /nfs/dbraw/zinc/80/21/60/569802160.db2.gz NEUFZHAHNYASSL-KDURUIRLSA-N -1 0 458.536 3.180 50 0 JGAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OC ZINC000101629224 569802172 /nfs/dbraw/zinc/80/21/72/569802172.db2.gz LGORKRSAZWTLJH-ROUUACIJSA-N -1 0 472.563 3.488 50 0 JGAARM CCOc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)=NN1C(=O)CC ZINC000101765499 569804556 /nfs/dbraw/zinc/80/45/56/569804556.db2.gz RNLAUAVZHNHSQQ-FQEVSTJZSA-N -1 0 476.533 3.335 50 0 JGAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1c[nH]c2ccccc21 ZINC000101765650 569804686 /nfs/dbraw/zinc/80/46/86/569804686.db2.gz QWRAXUHIJWAZSJ-LJQANCHMSA-N -1 0 477.908 3.454 50 0 JGAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccccc5Br)no4)c=3c2=O)cc1 ZINC000038652531 569805725 /nfs/dbraw/zinc/80/57/25/569805725.db2.gz SAQQJLWZBXWJDV-QZTJIDSGSA-N -1 0 497.309 3.391 50 0 JGAARM COc1ccc(NC(=O)c2cnn3c2N=C(C(=O)[O-])C[C@@H]3c2cc(OC)ccc2OC)cc1 ZINC000101836022 569805881 /nfs/dbraw/zinc/80/58/81/569805881.db2.gz OUYYRFWONRKCGN-LJQANCHMSA-N -1 0 450.451 3.145 50 0 JGAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)c=3c2=O)cc1F ZINC000101893344 569807597 /nfs/dbraw/zinc/80/75/97/569807597.db2.gz LFJMTVZPOFADGN-UXHICEINSA-N -1 0 464.457 3.465 50 0 JGAARM CCOc1ccccc1-c1noc(Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)n1 ZINC000101893180 569807599 /nfs/dbraw/zinc/80/75/99/569807599.db2.gz ZOMAIVOEPIATKJ-QZTJIDSGSA-N -1 0 470.848 3.421 50 0 JGAARM O=c1c2[n-][nH]n(Cc3nc(-c4cccc(Br)c4)no3)c=2c(=O)n1-c1cccc(F)c1 ZINC000101893643 569807719 /nfs/dbraw/zinc/80/77/19/569807719.db2.gz QKVAVFFALAZNHO-CVEARBPZSA-N -1 0 471.246 3.132 50 0 JGAARM COc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1cccc(C(C)=O)c1 ZINC000102290105 569811978 /nfs/dbraw/zinc/81/19/78/569811978.db2.gz GDSUFTNWQWIALJ-BGYRXZFFSA-N -1 0 470.547 3.374 50 0 JGAARM CCc1nn2c([n-]1)nc(CSc1ccccc1NC(=O)COc1ccccc1F)cc2=O ZINC000102621400 569814666 /nfs/dbraw/zinc/81/46/66/569814666.db2.gz SBPZZYTUSJQCKQ-UHFFFAOYSA-N -1 0 453.499 3.429 50 0 JGAARM COc1ccc(C(=O)Nc2ncc(C)s2)cc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000040105260 569816150 /nfs/dbraw/zinc/81/61/50/569816150.db2.gz WJYFOUWLGGTGOV-UHFFFAOYSA-N -1 0 460.493 3.360 50 0 JGAARM O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1 ZINC000040135000 569817099 /nfs/dbraw/zinc/81/70/99/569817099.db2.gz VNPOUJAYCZNFNP-UHFFFAOYSA-N -1 0 498.026 3.161 50 0 JGAARM COc1ccc(OC)c([C@@H]2CC(C(=O)[O-])=Nc3c(C(=O)Nc4ccc(OC)c(OC)c4)cnn32)c1 ZINC000102820777 569824152 /nfs/dbraw/zinc/82/41/52/569824152.db2.gz PXYRHSXYPURMKR-SFHVURJKSA-N -1 0 480.477 3.153 50 0 JGAARM COc1ccc([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)c(OC)c1 ZINC000040450133 569828119 /nfs/dbraw/zinc/82/81/19/569828119.db2.gz WZCVHIUKXOOOCN-UHFFFAOYSA-N -1 0 455.330 3.176 50 0 JGAARM O=C(CSc1ncc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[n-]1)Nc1ccccc1F ZINC000046016280 569842205 /nfs/dbraw/zinc/84/22/05/569842205.db2.gz PMLZUHBUQISAOW-UHFFFAOYSA-N -1 0 487.456 3.491 50 0 JGAARM CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)C2CCC2)ccc1Oc1c(C)c(C(=O)[O-])nn1C ZINC000106888911 569855900 /nfs/dbraw/zinc/85/59/00/569855900.db2.gz JGHAZHXLXYXIBG-LBPRGKRZSA-N -1 0 464.544 3.034 50 0 JGAARM CCOc1ccc2nc(NC(=O)C([O-])=C(C(=O)OC)c3cnc4ccccc4n3)sc2c1 ZINC000198714992 569873885 /nfs/dbraw/zinc/87/38/85/569873885.db2.gz NXLAZEUJNQRWAV-GOSISDBHSA-N -1 0 450.476 3.103 50 0 JGAARM O=C1NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1CCc1ccccc1 ZINC000230001644 570043345 /nfs/dbraw/zinc/04/33/45/570043345.db2.gz XFTBJBQROXESQF-SVEHJYQDSA-N -1 0 480.568 3.450 50 0 JGAARM COc1cc2c(cc1OC)CN(C(=O)OC(C)(C)C)[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1)C2 ZINC000245257213 570060579 /nfs/dbraw/zinc/06/05/79/570060579.db2.gz XBROEIKBUIJUKW-BXWFABGCSA-N -1 0 476.570 3.373 50 0 JGAARM CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000245329244 570066150 /nfs/dbraw/zinc/06/61/50/570066150.db2.gz YROHGOFLPLIONP-MUGJNUQGSA-N -1 0 483.650 3.464 50 0 JGAARM COc1ccccc1N1CCN2c3ccccc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@H]2C1 ZINC000248154884 570075563 /nfs/dbraw/zinc/07/55/63/570075563.db2.gz YMTIQFMEWFUSFL-UFHPHHKVSA-N -1 0 482.540 3.216 50 0 JGAARM CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])c2ccccc2)CC1 ZINC000252694313 570094674 /nfs/dbraw/zinc/09/46/74/570094674.db2.gz IPMNTSUIIMMKHF-ZIBCJSCZSA-N -1 0 487.597 3.251 50 0 JGAARM Cc1coc2cc3oc(=O)c(CC(=O)NCCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)c(C)c3cc12 ZINC000252694475 570094813 /nfs/dbraw/zinc/09/48/13/570094813.db2.gz LGPWEDBFIDYQAL-QAQDUYKDSA-N -1 0 482.533 3.212 50 0 JGAARM CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252695348 570095157 /nfs/dbraw/zinc/09/51/57/570095157.db2.gz YROHGOFLPLIONP-UAFMIMERSA-N -1 0 483.650 3.464 50 0 JGAARM COc1cc([C@@H](CC(=O)Nc2ccc3c(c2)OCO3)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253470923 570099144 /nfs/dbraw/zinc/09/91/44/570099144.db2.gz IINFTXRPUJSMAH-CQSZACIVSA-N -1 0 497.456 3.289 50 0 JGAARM COc1ccc([C@@H](CC(=O)NCc2nc3ccccc3[nH]2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263587592 570172165 /nfs/dbraw/zinc/17/21/65/570172165.db2.gz IUIXIHCPGDDXPQ-MRXNPFEDSA-N -1 0 493.516 3.394 50 0 JGAARM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Cc2cc3c(cc2C)OCO3)c1Cl ZINC000328577260 570178984 /nfs/dbraw/zinc/17/89/84/570178984.db2.gz RDEGIROIGSZXBA-UHFFFAOYSA-N -1 0 454.913 3.383 50 0 in-vitro JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc5c(c4)OCO5)CC3)cc21 ZINC000001279525 194081286 /nfs/dbraw/zinc/08/12/86/194081286.db2.gz CEHCYCHNPNBEBY-UHFFFAOYSA-N -1 0 498.536 3.106 50 0 JGAARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C(C)NCc2ccccc2Br)C1=O ZINC000001407398 194116132 /nfs/dbraw/zinc/11/61/32/194116132.db2.gz JKVXPZSFNVJPCU-QGOAFFKASA-N -1 0 458.312 3.494 50 0 JGAARM O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000001768727 194135576 /nfs/dbraw/zinc/13/55/76/194135576.db2.gz SWELKHNEFZUPQL-UHFFFAOYSA-N -1 0 493.545 3.073 50 0 JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)n1 ZINC000002378024 194160424 /nfs/dbraw/zinc/16/04/24/194160424.db2.gz KLXCJEILMRNZRE-UHFFFAOYSA-N -1 0 483.369 3.149 50 0 JGAARM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-] ZINC000002015281 194156308 /nfs/dbraw/zinc/15/63/08/194156308.db2.gz YFAGHNZHGGCZAX-KEYYUXOJSA-N -1 0 470.334 3.202 50 0 in-vitro JGAARM O=C([O-])CCCCCn1c(=O)c2sccc2nc1SCc1cc(=O)n2ccccc2n1 ZINC000002925618 194171391 /nfs/dbraw/zinc/17/13/91/194171391.db2.gz DKGBFEOLOMYBAT-UHFFFAOYSA-N -1 0 456.549 3.403 50 0 JGAARM CSCC[C@@H](NC(=O)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1)C(=O)[O-] ZINC000002953073 194178435 /nfs/dbraw/zinc/17/84/35/194178435.db2.gz JZODMCRADMBCOS-ADVGAGMGSA-N -1 0 467.341 3.136 50 0 JGAARM Cc1ccc(Cl)cc1N1CCN(C(=O)C[C@H]2N=C3c4ccccc4[N-]C(=S)N3C2=O)CC1 ZINC000002966983 194184749 /nfs/dbraw/zinc/18/47/49/194184749.db2.gz DKTJSCVNDFDBOJ-GOSISDBHSA-N -1 0 467.982 3.055 50 0 JGAARM COc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc(OC)c1OC ZINC000003135929 194230506 /nfs/dbraw/zinc/23/05/06/194230506.db2.gz QQCABAACVMMYHA-UHFFFAOYSA-N -1 0 472.523 3.172 50 0 JGAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 ZINC000003291079 194267257 /nfs/dbraw/zinc/26/72/57/194267257.db2.gz FXJQYMWTWNHYOT-JOCHJYFZSA-N -1 0 473.554 3.349 50 0 JGAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)N1CCc2ccccc2C1 ZINC000003340124 194289971 /nfs/dbraw/zinc/28/99/71/194289971.db2.gz JRWMQRUYUMSQHI-UHFFFAOYSA-N -1 0 456.545 3.291 50 0 JGAARM O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000003374828 194307300 /nfs/dbraw/zinc/30/73/00/194307300.db2.gz SIULDTMMHPRGDX-UHFFFAOYSA-N -1 0 473.942 3.080 50 0 JGAARM C[C@@H](OC(=O)c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)c(Cl)cc1Cl)C(N)=O ZINC000003363893 194302124 /nfs/dbraw/zinc/30/21/24/194302124.db2.gz QVZDIUPDFXVCOJ-MRVPVSSYSA-N -1 0 451.715 3.478 50 0 JGAARM O=C([O-])c1cc(I)c(I)c(I)c1 ZINC000003860801 194364867 /nfs/dbraw/zinc/36/48/67/194364867.db2.gz UCBKDZNMPMBJAB-UHFFFAOYSA-N -1 0 499.811 3.199 50 0 JGAARM CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2C)C1 ZINC000009139194 194564127 /nfs/dbraw/zinc/56/41/27/194564127.db2.gz JVRRNMUXLGUBMY-QGZVFWFLSA-N -1 0 460.552 3.220 50 0 JGAARM CC[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O ZINC000009646076 194852164 /nfs/dbraw/zinc/85/21/64/194852164.db2.gz ALIAZDZESUCLHW-SANMLTNESA-N -1 0 466.501 3.436 50 0 JGAARM COc1cc(-c2nnc(CSc3nc(=O)c4c(C)c(C(=O)[O-])sc4[nH]3)o2)cc(OC)c1OC ZINC000009882124 195010055 /nfs/dbraw/zinc/01/00/55/195010055.db2.gz DAYIYDZRMAQZGE-UHFFFAOYSA-N -1 0 490.519 3.359 50 0 JGAARM COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1OC ZINC000009886193 195014877 /nfs/dbraw/zinc/01/48/77/195014877.db2.gz ZMMHSGKYFKNEKZ-VZUCSPMQSA-N -1 0 454.508 3.255 50 0 JGAARM COc1ccc(CC(=O)Nc2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2O)c(OC)c1 ZINC000012630244 195062249 /nfs/dbraw/zinc/06/22/49/195062249.db2.gz UJHADVLOQYWWKS-UHFFFAOYSA-N -1 0 472.519 3.400 50 0 JGAARM CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000012631474 195063784 /nfs/dbraw/zinc/06/37/84/195063784.db2.gz UIYIEZIONKMMCF-VRXKTSEUSA-N -1 0 496.545 3.260 50 0 JGAARM CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012883123 195169402 /nfs/dbraw/zinc/16/94/02/195169402.db2.gz MLZGWLQDDLMNDO-BJLQDIEVSA-N -1 0 489.613 3.076 50 0 biogenic JGAARM CC[C@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)C(=O)[O-] ZINC000012887565 195171174 /nfs/dbraw/zinc/17/11/74/195171174.db2.gz VBZDUIFFHHKTRY-NSHGMRRFSA-N -1 0 489.613 3.076 50 0 biogenic JGAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)[O-] ZINC000012890221 195172270 /nfs/dbraw/zinc/17/22/70/195172270.db2.gz KHJQVEMLSSPMAM-BHVFFLMSSA-N -1 0 494.592 3.406 50 0 biogenic JGAARM COc1ccc2c(C)c(CCC(=O)N[C@@H](CC(=O)[O-])c3ccc(OC)c(OC)c3)c(=O)oc2c1 ZINC000012900977 195177399 /nfs/dbraw/zinc/17/73/99/195177399.db2.gz MRFHIQNICIVLSL-IBGZPJMESA-N -1 0 469.490 3.392 50 0 biogenic JGAARM CC(=O)c1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[n-]2)c1 ZINC000021089324 195274591 /nfs/dbraw/zinc/27/45/91/195274591.db2.gz RMFKLVAILTZPGU-UHFFFAOYSA-N -1 0 491.978 3.498 50 0 JGAARM CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2N(CC)C(C)=O)c(=O)[n-]1 ZINC000021157507 195285205 /nfs/dbraw/zinc/28/52/05/195285205.db2.gz SZIVYGXCQXPTJD-UHFFFAOYSA-N -1 0 451.552 3.498 50 0 JGAARM Cn1cnc(S(=O)(=O)[N-]c2cccc(C(=O)OC[C@H]3CCCN3C(=O)OC(C)(C)C)c2)c1Cl ZINC000062621120 195427599 /nfs/dbraw/zinc/42/75/99/195427599.db2.gz RFQZXHFGUQGJMK-MRXNPFEDSA-N -1 0 498.989 3.431 50 0 JGAARM O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1c([O-])c(Cl)cc(Cl)c1Cl ZINC000095949109 129947550 /nfs/dbraw/zinc/94/75/50/129947550.db2.gz JDPADZRSTXALQT-UHFFFAOYSA-N -1 0 479.769 3.303 50 0 JGAARM O=C(CN1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[n-]2)CC1)N1CCCC1 ZINC000096301135 130053894 /nfs/dbraw/zinc/05/38/94/130053894.db2.gz NLUXQTLWUWILBJ-UHFFFAOYSA-N -1 0 472.014 3.457 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCCCC1 ZINC000096324091 130068518 /nfs/dbraw/zinc/06/85/18/130068518.db2.gz AQKFTBSSGKFVKJ-UHFFFAOYSA-N -1 0 475.592 3.275 50 0 JGAARM C/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1)C(=O)[O-] ZINC000013579143 518429795 /nfs/dbraw/zinc/42/97/95/518429795.db2.gz CMTYIFQNVGUJPL-FYWRMAATSA-N -1 0 480.546 3.185 50 0 JGAARM CC(C)(C)NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000020467984 518769850 /nfs/dbraw/zinc/76/98/50/518769850.db2.gz NDVFJKLHOHSEMW-UHFFFAOYSA-N -1 0 453.405 3.388 50 0 JGAARM CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)[n-]c1=O ZINC000046078365 519702059 /nfs/dbraw/zinc/70/20/59/519702059.db2.gz JRKUUZVQOXORDJ-UHFFFAOYSA-N -1 0 451.508 3.032 50 0 JGAARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)sc2C)cc1 ZINC000065097675 519727136 /nfs/dbraw/zinc/72/71/36/519727136.db2.gz XCXCIKSPOFAZAX-UHFFFAOYSA-N -1 0 475.552 3.102 50 0 JGAARM CC(C)[C@@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(SCC(=O)[O-])n23)CO1 ZINC000002313515 519806351 /nfs/dbraw/zinc/80/63/51/519806351.db2.gz BBECXIBQSZCZIS-HNNXBMFYSA-N -1 0 470.576 3.428 50 0 JGAARM CCS(=O)(=O)Nc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)cc(C(=O)[O-])c2c1 ZINC000032985167 521686045 /nfs/dbraw/zinc/68/60/45/521686045.db2.gz CYHZPRYQOILTOZ-UHFFFAOYSA-N -1 0 458.515 3.160 50 0 JGAARM COc1cc(-c2nnc(CCC(=O)N3CCN(C)CC3)c(=O)[n-]2)ccc1OCc1ccccc1Cl ZINC000034766865 521909082 /nfs/dbraw/zinc/90/90/82/521909082.db2.gz CFRLMHYKQOIXDK-UHFFFAOYSA-N -1 0 497.983 3.192 50 0 JGAARM COc1cc(C(=O)Nc2ccc(I)c(C(=O)[O-])c2)cc(OC)c1OC ZINC000016425459 522155370 /nfs/dbraw/zinc/15/53/70/522155370.db2.gz ZGYVYMUZYPVPON-UHFFFAOYSA-N -1 0 457.220 3.268 50 0 JGAARM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cccc(OC)c4)c(Cl)cc32)no1 ZINC000065022466 522295099 /nfs/dbraw/zinc/29/50/99/522295099.db2.gz NVXRBOMWUSXWGS-UHFFFAOYSA-N -1 0 478.914 3.020 50 0 JGAARM COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])N(S(=O)(=O)c1ccc(Br)cc1)CC2 ZINC000013360672 523036004 /nfs/dbraw/zinc/03/60/04/523036004.db2.gz IYFKTFGSFNLQAY-MRXNPFEDSA-N -1 0 470.341 3.229 50 0 JGAARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1ccc(C(C)=O)cc1 ZINC000033276579 523076003 /nfs/dbraw/zinc/07/60/03/523076003.db2.gz OWAPMQPMFFCXMT-UHFFFAOYSA-N -1 0 482.518 3.243 50 0 JGAARM COc1ccc(-c2cc(C(F)F)[n-]c(=NNS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 ZINC000020058327 523107064 /nfs/dbraw/zinc/10/70/64/523107064.db2.gz NTZFROKKEAYOHW-UHFFFAOYSA-N -1 0 463.466 3.354 50 0 JGAARM COCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000033115457 523890014 /nfs/dbraw/zinc/89/00/14/523890014.db2.gz LEIVMIOPKUPWLN-UHFFFAOYSA-N -1 0 459.387 3.106 50 0 JGAARM COc1ccc(CCN2C(=O)CC[C@@H](C(=O)[O-])[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000008626902 523944469 /nfs/dbraw/zinc/94/44/69/523944469.db2.gz FNSZNRJQXVTBTA-HXOBKFHXSA-N -1 0 473.522 3.337 50 0 JGAARM COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=O)c(S(=O)(=O)c2ccccc2)c3[O-])cc1 ZINC000008589473 524067119 /nfs/dbraw/zinc/06/71/19/524067119.db2.gz FRGITDGRIPITPP-UHFFFAOYSA-N -1 0 464.499 3.005 50 0 JGAARM COc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(C(C)=O)CC2)c1 ZINC000022852500 524106205 /nfs/dbraw/zinc/10/62/05/524106205.db2.gz NKPMJWKMIVBDQC-SFHVURJKSA-N -1 0 453.524 3.019 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](CC(=O)N1CCCC1)CS2 ZINC000033290404 524646454 /nfs/dbraw/zinc/64/64/54/524646454.db2.gz NHAWWVLEMRZEBD-HNNXBMFYSA-N -1 0 475.592 3.169 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2cnn3c2nc(C)cc3C)c1 ZINC000024745823 524648442 /nfs/dbraw/zinc/64/84/42/524648442.db2.gz UURKZPDHFVCLJB-UHFFFAOYSA-N -1 0 451.508 3.408 50 0 JGAARM Cc1cccc(NC(=O)c2ccccc2NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c1 ZINC000014845769 524662640 /nfs/dbraw/zinc/66/26/40/524662640.db2.gz FNPASAMOTYALBJ-UHFFFAOYSA-N -1 0 456.458 3.294 50 0 JGAARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(CCc3ccccn3)(CCc3ccccn3)C2=O)c1 ZINC000016474315 524842426 /nfs/dbraw/zinc/84/24/26/524842426.db2.gz JQEWBXZLXOGDGE-UHFFFAOYSA-N -1 0 474.517 3.329 50 0 JGAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCC3)c2)c1 ZINC000033307550 524869718 /nfs/dbraw/zinc/86/97/18/524869718.db2.gz ZESLHRPNVOJXPP-UHFFFAOYSA-N -1 0 490.607 3.360 50 0 JGAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c1 ZINC000013949563 524880256 /nfs/dbraw/zinc/88/02/56/524880256.db2.gz UJQZSVBNAYTMJS-HNNXBMFYSA-N -1 0 454.570 3.068 50 0 JGAARM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1Cl ZINC000016226897 525082667 /nfs/dbraw/zinc/08/26/67/525082667.db2.gz IQEHKMPLHJBBHV-UHFFFAOYSA-N -1 0 459.958 3.407 50 0 JGAARM CS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2s1 ZINC000033298973 525284390 /nfs/dbraw/zinc/28/43/90/525284390.db2.gz HOMKSYPPWKCOGB-UHFFFAOYSA-N -1 0 453.386 3.325 50 0 JGAARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)Nc1cc(S(=O)(=O)N(C)C)cc(C)c1C ZINC000016261245 525462745 /nfs/dbraw/zinc/46/27/45/525462745.db2.gz MNQFKRZBLJOXHM-UHFFFAOYSA-N -1 0 474.558 3.052 50 0 JGAARM Cc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000016248101 526079219 /nfs/dbraw/zinc/07/92/19/526079219.db2.gz AMLNRKNOLQANQJ-ZPWPBLDLSA-N -1 0 472.497 3.307 50 0 JGAARM Cc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC(=O)NC(C)C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033260599 526223856 /nfs/dbraw/zinc/22/38/56/526223856.db2.gz ALQAEAGJJQIRAF-UHFFFAOYSA-N -1 0 489.576 3.140 50 0 JGAARM O=C([O-])c1cc(N2CCN(CC(=O)NCc3cccs3)CC2)ccc1NC(=O)c1ccccc1F ZINC000045967656 526348421 /nfs/dbraw/zinc/34/84/21/526348421.db2.gz JUJDRYVNVKMLAP-UHFFFAOYSA-N -1 0 496.564 3.276 50 0 JGAARM O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000006142836 527188055 /nfs/dbraw/zinc/18/80/55/527188055.db2.gz PEZOUPIZCDTQTC-GOSISDBHSA-N -1 0 454.533 3.324 50 0 JGAARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O ZINC000013557592 527648210 /nfs/dbraw/zinc/64/82/10/527648210.db2.gz NFMGMYIOJJYKEY-DKPQRXRHSA-N -1 0 464.905 3.006 50 0 JGAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000000914975 553844763 /nfs/dbraw/zinc/84/47/63/553844763.db2.gz SXPFNXOSEFUGHW-UHFFFAOYSA-N -1 0 499.508 3.330 50 0 JGAARM O=C(COc1cccc(Br)c1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000000942856 553877845 /nfs/dbraw/zinc/87/78/45/553877845.db2.gz XCOZDYOQSMMARY-UHFFFAOYSA-N -1 0 463.313 3.057 50 0 JGAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)ncn1 ZINC000000945070 553878927 /nfs/dbraw/zinc/87/89/27/553878927.db2.gz BGOZLSDRAGWYFB-UHFFFAOYSA-N -1 0 463.313 3.301 50 0 JGAARM CCOC(=O)c1nc2ccccc2c(Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1 ZINC000000956537 553884203 /nfs/dbraw/zinc/88/42/03/553884203.db2.gz AUZMSNVRFJZPRK-UHFFFAOYSA-N -1 0 450.480 3.141 50 0 JGAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000000959240 553885413 /nfs/dbraw/zinc/88/54/13/553885413.db2.gz ZXKDUPPKASCFPF-UHFFFAOYSA-N -1 0 463.313 3.301 50 0 JGAARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O ZINC000001178016 553927027 /nfs/dbraw/zinc/92/70/27/553927027.db2.gz ZUSXLJOFGSTBTJ-POHAHGRESA-N -1 0 451.660 3.483 50 0 JGAARM COc1ccc([C@H](CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[N-]C(=O)C(F)(F)F)cc1 ZINC000002088492 554033543 /nfs/dbraw/zinc/03/35/43/554033543.db2.gz MUARERDHVRGEPX-SFHVURJKSA-N -1 0 476.455 3.241 50 0 JGAARM C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002096253 554040826 /nfs/dbraw/zinc/04/08/26/554040826.db2.gz HLTYOSXGJALPLI-PEBXRYMYSA-N -1 0 460.486 3.342 50 0 biogenic JGAARM COc1ccc2c(C)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)[O-])c(=O)oc2c1C ZINC000002107648 554047347 /nfs/dbraw/zinc/04/73/47/554047347.db2.gz DHMQBSXCAJTWSQ-IBGZPJMESA-N -1 0 455.532 3.464 50 0 biogenic JGAARM COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](CCSC)C(=O)[O-])ccc23)cc1 ZINC000002112771 554051259 /nfs/dbraw/zinc/05/12/59/554051259.db2.gz NBEFBTOCGAUADP-IBGZPJMESA-N -1 0 471.531 3.478 50 0 biogenic JGAARM COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)[O-])ccc32)cc1 ZINC000002122836 554056817 /nfs/dbraw/zinc/05/68/17/554056817.db2.gz PZPRROWFZIHKFZ-IBGZPJMESA-N -1 0 457.504 3.170 50 0 biogenic JGAARM Cc1c2occ(C(C)(C)C)c2cc2c(C)c(CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc12 ZINC000002125725 554058256 /nfs/dbraw/zinc/05/82/56/554058256.db2.gz YDCGFDZYFBYGDW-NRFANRHFSA-N -1 0 484.549 3.338 50 0 biogenic JGAARM Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])ccc2c3c(c(=O)oc12)CCCC3 ZINC000002130026 554059901 /nfs/dbraw/zinc/05/99/01/554059901.db2.gz MXGSVROLGUVQLK-QFIPXVFZSA-N -1 0 490.512 3.358 50 0 biogenic JGAARM CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000002146192 554066723 /nfs/dbraw/zinc/06/67/23/554066723.db2.gz XBXKXKQYSFVAJY-UHFFFAOYSA-N -1 0 473.942 3.310 50 0 JGAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)cc21 ZINC000002324387 554148872 /nfs/dbraw/zinc/14/88/72/554148872.db2.gz KFCRIRTVUJYNPH-UHFFFAOYSA-N -1 0 484.553 3.386 50 0 JGAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)n1 ZINC000002472076 554224827 /nfs/dbraw/zinc/22/48/27/554224827.db2.gz RHVKHHCAIWKHNM-MDWZMJQESA-N -1 0 467.576 3.421 50 0 JGAARM Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1 ZINC000002638409 554258586 /nfs/dbraw/zinc/25/85/86/554258586.db2.gz VEXJYPGZAQHXEI-UHFFFAOYSA-N -1 0 488.591 3.005 50 0 JGAARM Cc1ccc(S(=O)(=O)[N-]c2nc(CN3CCOCC3)nc3sc4c(c32)CCC4)cc1C ZINC000002659376 554273449 /nfs/dbraw/zinc/27/34/49/554273449.db2.gz ZIBXONURBWVBFJ-UHFFFAOYSA-N -1 0 458.609 3.430 50 0 JGAARM C[C@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)CC1=Nc2ccccc2S(=O)(=O)[N-]1 ZINC000002687506 554283443 /nfs/dbraw/zinc/28/34/43/554283443.db2.gz UIDBYBVBKCZRSC-INIZCTEOSA-N -1 0 460.987 3.427 50 0 JGAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)n1 ZINC000002807739 554357845 /nfs/dbraw/zinc/35/78/45/554357845.db2.gz SIMIERJGSLRBGB-UHFFFAOYSA-N -1 0 455.521 3.458 50 0 JGAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1 ZINC000002889859 554408440 /nfs/dbraw/zinc/40/84/40/554408440.db2.gz UQKXEGOGXAXQFM-UHFFFAOYSA-N -1 0 454.346 3.489 50 0 JGAARM CCOCCCn1c(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2[n-]c1=S ZINC000002972225 554414044 /nfs/dbraw/zinc/41/40/44/554414044.db2.gz DCXKMVCPLAOBGJ-UHFFFAOYSA-N -1 0 471.579 3.102 50 0 JGAARM O=C(NCc1ccccc1Cl)c1ccc2c(c1)[n-]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000002970738 554414090 /nfs/dbraw/zinc/41/40/90/554414090.db2.gz XXGCWGYNHQHVLF-UHFFFAOYSA-N -1 0 470.982 3.281 50 0 JGAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000002990965 554420345 /nfs/dbraw/zinc/42/03/45/554420345.db2.gz KOKYCQPEDYKHNQ-PKGQOAHCSA-N -1 0 497.507 3.480 50 0 JGAARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000006144347 554510258 /nfs/dbraw/zinc/51/02/58/554510258.db2.gz KCJUFIUJXOOSCA-GUDVDZBRSA-N -1 0 474.579 3.285 50 0 JGAARM O=C([O-])CCN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1 ZINC000008760509 554661483 /nfs/dbraw/zinc/66/14/83/554661483.db2.gz HDCAUNNRGSACOI-GOSISDBHSA-N -1 0 452.532 3.321 50 0 JGAARM CCC[C@H](NC(=O)COc1cc2occ(-c3nncn3-c3ccccc3)c(=O)c2cc1CC)C(=O)[O-] ZINC000008861631 554758883 /nfs/dbraw/zinc/75/88/83/554758883.db2.gz SHKARAXTDGRFDR-FQEVSTJZSA-N -1 0 490.516 3.351 50 0 JGAARM CC1(C)CCc2c(cc(OCC(=O)N3CCC(C(=O)[O-])CC3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000008876915 554772166 /nfs/dbraw/zinc/77/21/66/554772166.db2.gz SRRWGIFTRNZEAD-UHFFFAOYSA-N -1 0 455.507 3.087 50 0 biogenic JGAARM COc1ccc2c(C)c(CC(=O)N[C@H](CC(=O)[O-])c3ccc(OC)c(OC)c3)c(=O)oc2c1 ZINC000008879881 554775445 /nfs/dbraw/zinc/77/54/45/554775445.db2.gz PQVKRQWJEPDQRW-GOSISDBHSA-N -1 0 455.463 3.002 50 0 biogenic JGAARM CSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1 ZINC000008916943 554811722 /nfs/dbraw/zinc/81/17/22/554811722.db2.gz IPYYSLNVPYJOOO-UHFFFAOYSA-N -1 0 455.974 3.238 50 0 JGAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000009088578 554890199 /nfs/dbraw/zinc/89/01/99/554890199.db2.gz IRCQFUHIQSERPP-ZEQRLZLVSA-N -1 0 496.523 3.179 50 0 biogenic JGAARM CC(=O)[C@H](NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1c(C)cc(C)cc1C)C(C)C ZINC000009116148 554903391 /nfs/dbraw/zinc/90/33/91/554903391.db2.gz OZPYORDLKMGSHW-JOCHJYFZSA-N -1 0 474.579 3.299 50 0 JGAARM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)[O-] ZINC000009166050 554950999 /nfs/dbraw/zinc/95/09/99/554950999.db2.gz SKMDVYIUSMYINZ-BJLQDIEVSA-N -1 0 460.575 3.210 50 0 biogenic JGAARM C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)CC1=O ZINC000009223995 554995068 /nfs/dbraw/zinc/99/50/68/554995068.db2.gz AKGQQPYWTWVTLC-NVXWUHKLSA-N -1 0 470.576 3.492 50 0 JGAARM C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)CC1=O ZINC000009223996 554995133 /nfs/dbraw/zinc/99/51/33/554995133.db2.gz AKGQQPYWTWVTLC-RDJZCZTQSA-N -1 0 470.576 3.492 50 0 JGAARM COc1cc(OC)c([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc1Cl ZINC000009274176 555046176 /nfs/dbraw/zinc/04/61/76/555046176.db2.gz DNTIGYRZASGSLM-UHFFFAOYSA-N -1 0 493.950 3.411 50 0 JGAARM CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2C)CC1 ZINC000009319547 555093976 /nfs/dbraw/zinc/09/39/76/555093976.db2.gz XWHZGAOKJUBKOT-UHFFFAOYSA-N -1 0 460.552 3.220 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nc2c1 ZINC000009335258 555102826 /nfs/dbraw/zinc/10/28/26/555102826.db2.gz DSZWWYQDCUCBMR-HUUCEWRRSA-N -1 0 491.591 3.365 50 0 JGAARM NC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(Cl)cc1 ZINC000009349178 555115843 /nfs/dbraw/zinc/11/58/43/555115843.db2.gz OKVAZGWHSPSKBY-MRXNPFEDSA-N -1 0 479.971 3.336 50 0 JGAARM CC1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)c4ccc(F)cc4)cc3c2O)CC1 ZINC000009490579 555266311 /nfs/dbraw/zinc/26/63/11/555266311.db2.gz FCSUKNQDLPMJBC-UHFFFAOYSA-N -1 0 457.527 3.364 50 0 JGAARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(CC)CC)ccc2OC(C)C)cc1 ZINC000009490904 555266998 /nfs/dbraw/zinc/26/69/98/555266998.db2.gz TXWYPBRAONKXFS-UHFFFAOYSA-N -1 0 498.623 3.482 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCOCC1 ZINC000009491038 555267564 /nfs/dbraw/zinc/26/75/64/555267564.db2.gz MIZDVFSMIFLLGL-UHFFFAOYSA-N -1 0 459.568 3.461 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 ZINC000009493920 555277085 /nfs/dbraw/zinc/27/70/85/555277085.db2.gz NCGWWCRWSAGNAU-LJQANCHMSA-N -1 0 479.558 3.483 50 0 JGAARM CCCC[C@@H](Sc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)s1)C(=O)[O-] ZINC000009517932 555311351 /nfs/dbraw/zinc/31/13/51/555311351.db2.gz DMXMBNKKXYPHBS-IUODEOHRSA-N -1 0 464.569 3.274 50 0 JGAARM Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[n-]c(=O)c1NC(=O)c1ccccc1F ZINC000009518091 555311934 /nfs/dbraw/zinc/31/19/34/555311934.db2.gz LKLZBYHPBYYNRQ-UHFFFAOYSA-N -1 0 481.431 3.493 50 0 JGAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nc4ccc(C)cc4s3)[n-]c2=O)cc1 ZINC000009518117 555312211 /nfs/dbraw/zinc/31/22/11/555312211.db2.gz DORUVBLWRKPQRB-UHFFFAOYSA-N -1 0 496.574 3.262 50 0 JGAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)Cn2ccccc2=O)ccc1N1CCCCC1 ZINC000009634372 555339412 /nfs/dbraw/zinc/33/94/12/555339412.db2.gz JPRZBKNZMORGPZ-UHFFFAOYSA-N -1 0 496.589 3.287 50 0 JGAARM O=C([O-])c1cc2ccccc2cc1OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000009634860 555340681 /nfs/dbraw/zinc/34/06/81/555340681.db2.gz SNYMLHROZGBQBU-FQEVSTJZSA-N -1 0 453.516 3.133 50 0 JGAARM CCOC(=O)[C@H](C)NC(=O)Nc1ccc2nc([N-]S(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000013349134 555379278 /nfs/dbraw/zinc/37/92/78/555379278.db2.gz MDCOTHXWKMEKRO-ZDUSSCGKSA-N -1 0 462.553 3.479 50 0 JGAARM CCOC(=O)[C@H](C)NC(=O)Nc1cc2sc([N-]S(=O)(=O)c3ccccc3)nc2c(C)c1 ZINC000013349523 555379976 /nfs/dbraw/zinc/37/99/76/555379976.db2.gz HFAKHHSTZYZNEG-ZDUSSCGKSA-N -1 0 462.553 3.479 50 0 JGAARM CCOC(=O)[C@@H](C)NC(=O)Nc1cc2sc([N-]S(=O)(=O)c3ccccc3)nc2c(C)c1 ZINC000013349519 555379980 /nfs/dbraw/zinc/37/99/80/555379980.db2.gz HFAKHHSTZYZNEG-CYBMUJFWSA-N -1 0 462.553 3.479 50 0 JGAARM Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2C)cc1C ZINC000009582319 555389130 /nfs/dbraw/zinc/38/91/30/555389130.db2.gz GACYXQPOKZPBMB-UHFFFAOYSA-N -1 0 453.524 3.042 50 0 JGAARM COc1ccc(-c2nc(NC(=O)Cn3[n-]c(=O)ccc3=O)sc2-c2ccc(OC)cc2)cc1 ZINC000009671948 555392523 /nfs/dbraw/zinc/39/25/23/555392523.db2.gz NOFOVMRTGUFAQN-UHFFFAOYSA-N -1 0 464.503 3.395 50 0 JGAARM 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