smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)[C@]2(C)CC2(Cl)Cl)c1 ZINC000022196795 524645940 /nfs/dbraw/zinc/64/59/40/524645940.db2.gz LMVLVPYYLUXEMS-KRWDZBQOSA-N -2 3 445.324 3.724 50 0 IHAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000000656462 555525021 /nfs/dbraw/zinc/52/50/21/555525021.db2.gz VOMQAJUDJMMNDQ-UHFFFAOYSA-N -2 3 438.477 3.875 50 0 IHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000001088066 555627023 /nfs/dbraw/zinc/62/70/23/555627023.db2.gz YCXHTJUDKURKBK-UXHICEINSA-N -2 3 446.525 3.716 50 0 IHAAHL CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[n-]c(=S)n(CCC2=CCCCC2)c1[O-] ZINC000101027508 557214181 /nfs/dbraw/zinc/21/41/81/557214181.db2.gz SGMXIKZJGBKSFE-HXUWFJFHSA-N -2 3 425.554 3.996 50 0 IHAAHL O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2F)cc1 ZINC000004295725 562943107 /nfs/dbraw/zinc/94/31/07/562943107.db2.gz MDYBRCHPMKMXDC-NJDAHSKKSA-N -2 3 432.407 3.575 50 0 IHAAHL COc1cc2c(cc1OC)[C@H](c1c(=O)[n-]c(=S)n(-c3ccccc3Cl)c1[O-])NCC2 ZINC000002231062 569210395 /nfs/dbraw/zinc/21/03/95/569210395.db2.gz NAUHLXURWLPRPY-GOSISDBHSA-N -2 3 445.928 3.506 50 0 IHAAHL COc1ccc(C(=O)Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2[O-])c([O-])c1 ZINC000012757335 523744841 /nfs/dbraw/zinc/74/48/41/523744841.db2.gz FNLIEFNWPMFLDQ-UHFFFAOYSA-N -3 3 448.884 3.813 50 0 IHAAHL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)ccc2C)cc1 ZINC000000887998 555579329 /nfs/dbraw/zinc/57/93/29/555579329.db2.gz KDUUQROZVQGDTO-UHFFFAOYSA-N -2 3 440.477 3.755 50 0 IHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000001122182 555638507 /nfs/dbraw/zinc/63/85/07/555638507.db2.gz XGYCPYXPRCNZKJ-UHFFFAOYSA-N -2 3 432.523 3.687 50 0 IHAAHL O=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C([O-])=C2ON1c1ccccc1 ZINC000013787371 556309503 /nfs/dbraw/zinc/30/95/03/556309503.db2.gz QWLMNNQHHRXDKQ-PWRODBHTSA-N -2 3 432.407 3.575 50 0 IHAAHL Cc1ccccc1Oc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000006142756 568845383 /nfs/dbraw/zinc/84/53/83/568845383.db2.gz KPTIDMNZIZKNOD-UHFFFAOYSA-N -3 3 427.434 3.985 50 0 IHAAHL COc1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000095950202 569376689 /nfs/dbraw/zinc/37/66/89/569376689.db2.gz NNIZZYYQAAKPEC-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL Cc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)c([O-])c1 ZINC000009780580 569567504 /nfs/dbraw/zinc/56/75/04/569567504.db2.gz XUYGGYAUVMQAEA-HNNXBMFYSA-N -2 3 426.494 3.807 50 0 IHAAHL Cc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc([C@@H](C)O)cc3)cc2)c([O-])c1 ZINC000009780578 569567529 /nfs/dbraw/zinc/56/75/29/569567529.db2.gz XUYGGYAUVMQAEA-OAHLLOKOSA-N -2 3 426.494 3.807 50 0 IHAAHL O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2F)cc1 ZINC000020478530 526373421 /nfs/dbraw/zinc/37/34/21/526373421.db2.gz MDYBRCHPMKMXDC-QHAWAJNXSA-N -2 3 432.407 3.575 50 0 IHAAHL Cc1noc(C)c1CCN(C)c1ccc([N-]S(=O)(=O)c2ccccc2C)cc1C(=O)[O-] ZINC000021883428 526490555 /nfs/dbraw/zinc/49/05/55/526490555.db2.gz ZXZROSLONMLBSC-UHFFFAOYSA-N -2 3 443.525 3.778 50 0 IHAAHL CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[n-]c(=S)n(CCC2=CCCCC2)c1[O-] ZINC000101027511 557213966 /nfs/dbraw/zinc/21/39/66/557213966.db2.gz SGMXIKZJGBKSFE-FQEVSTJZSA-N -2 3 425.554 3.996 50 0 IHAAHL O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2F)cc1 ZINC000102763069 557380877 /nfs/dbraw/zinc/38/08/77/557380877.db2.gz MDYBRCHPMKMXDC-PWRODBHTSA-N -2 3 432.407 3.575 50 0 IHAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)N3CCC(C(=O)[O-])CC3)ccc2C)c(C)c1 ZINC000225455931 557724873 /nfs/dbraw/zinc/72/48/73/557724873.db2.gz HDGBIHDLGFOIBC-UHFFFAOYSA-N -2 3 444.553 3.658 50 0 IHAAHL Cc1cc(F)c(Br)cc1S(=O)(=O)[N-]c1nnc([N-]c2ccccc2)o1 ZINC000225528825 557737051 /nfs/dbraw/zinc/73/70/51/557737051.db2.gz HLEVNWALKWSUEL-UHFFFAOYSA-N -2 3 427.255 3.824 50 0 IHAAHL COc1cc2c(cc1OC)[C@H](c1c(=O)[n-]c(=S)n(CCC3=CCCCC3)c1[O-])NCC2 ZINC000020113955 569334782 /nfs/dbraw/zinc/33/47/82/569334782.db2.gz CYDQUPYBBLOGOT-HXUWFJFHSA-N -2 3 443.569 3.754 50 0 biogenic IHAAHL CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2c(CC)cccc2CC)cc1F ZINC000095977424 569377763 /nfs/dbraw/zinc/37/77/63/569377763.db2.gz XMUHORJHOXGAEN-UHFFFAOYSA-N -2 3 428.551 3.903 50 0 IHAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3ccccc3)c(=O)c2c1 ZINC000008813187 569476714 /nfs/dbraw/zinc/47/67/14/569476714.db2.gz XPLHXLOBJRAQSE-UHFFFAOYSA-N -2 3 447.516 3.567 50 0 IHAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccccc3)c([O-])c2c1 ZINC000008813187 569476715 /nfs/dbraw/zinc/47/67/15/569476715.db2.gz XPLHXLOBJRAQSE-UHFFFAOYSA-N -2 3 447.516 3.567 50 0 IHAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccccc1 ZINC000019930619 556948422 /nfs/dbraw/zinc/94/84/22/556948422.db2.gz YLTSHVDQKADTBR-UHFFFAOYSA-N -2 3 434.452 3.569 50 0 IHAAHL O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2F)cc1 ZINC000137628360 568909275 /nfs/dbraw/zinc/90/92/75/568909275.db2.gz MDYBRCHPMKMXDC-PCCBWWKXSA-N -2 3 432.407 3.575 50 0 IHAAHL Cc1cc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)ccc1Br ZINC000096500412 569401055 /nfs/dbraw/zinc/40/10/55/569401055.db2.gz OZRXRWSFMADBQM-ZWKOTPCHSA-N -2 3 425.286 3.744 50 0 IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])nc([O-])n(-c2ccccc2Cl)c1=O ZINC000008994470 569495589 /nfs/dbraw/zinc/49/55/89/569495589.db2.gz HWVHYIZYMDYPJK-FQEVSTJZSA-N -2 3 436.899 3.746 50 0 IHAAHL COc1cc(/C=C2\CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)cc(Br)c1[O-] ZINC000020987626 521964898 /nfs/dbraw/zinc/96/48/98/521964898.db2.gz GAWOETIZTNUBFY-IZZDOVSWSA-N -2 3 443.253 3.516 50 0 IHAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCCC4)c(=O)c3c2)cc1 ZINC000008595215 562953412 /nfs/dbraw/zinc/95/34/12/562953412.db2.gz AKYVPIJTMWNIQI-UHFFFAOYSA-N -2 3 439.537 3.688 50 0 IHAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCCC4)c([O-])c3c2)cc1 ZINC000008595215 562953413 /nfs/dbraw/zinc/95/34/13/562953413.db2.gz AKYVPIJTMWNIQI-UHFFFAOYSA-N -2 3 439.537 3.688 50 0 IHAAHL O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1[n-]nnc1[N-]S(=O)(=O)c1ccccc1 ZINC000006173448 568850957 /nfs/dbraw/zinc/85/09/57/568850957.db2.gz PVZPDNKNMWQAKN-UHFFFAOYSA-N -2 3 446.703 3.818 50 0 IHAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)c(C)c1 ZINC000010272118 569299553 /nfs/dbraw/zinc/29/95/53/569299553.db2.gz BLKPOIYAWPEWFU-RTBURBONSA-N -2 3 430.526 3.934 50 0 IHAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(OCc3ccccn3)c(Cl)c2)ccc1F ZINC000078714132 569318302 /nfs/dbraw/zinc/31/83/02/569318302.db2.gz BJIKJAPXMGPCKZ-UHFFFAOYSA-N -2 3 436.848 3.952 50 0 IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])nc([O-])n(-c2cc(C)cc(C)c2)c1=O ZINC000009041470 569497585 /nfs/dbraw/zinc/49/75/85/569497585.db2.gz JLGWGMFMZNVPJY-QFIPXVFZSA-N -2 3 430.508 3.709 50 0 biogenic IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])nc([O-])n(-c2ccc(C)c(C)c2)c1=O ZINC000009045912 569498157 /nfs/dbraw/zinc/49/81/57/569498157.db2.gz FRAJFTJKAZUDOB-QFIPXVFZSA-N -2 3 430.508 3.709 50 0 biogenic IHAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1C ZINC000001145685 555653265 /nfs/dbraw/zinc/65/32/65/555653265.db2.gz DCNGTOIWDUHKLK-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccccc3OC)C2)c(=O)[n-]c1=S ZINC000101495638 557289131 /nfs/dbraw/zinc/28/91/31/557289131.db2.gz ZLURRQWQQKGBKE-HNNXBMFYSA-N -2 3 430.530 3.508 50 0 IHAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)c(C)c1 ZINC000010272117 556328779 /nfs/dbraw/zinc/32/87/79/556328779.db2.gz BLKPOIYAWPEWFU-OALUTQOASA-N -2 3 430.526 3.934 50 0 IHAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)c(C(=O)[O-])c2)cc1OC ZINC000032962101 556580434 /nfs/dbraw/zinc/58/04/34/556580434.db2.gz LDDJVYQFOGGNJA-UHFFFAOYSA-N -2 3 434.514 3.583 50 0 IHAAHL CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[n-]c(=S)n(-c2ccccc2Cl)c1[O-] ZINC000100915609 556602831 /nfs/dbraw/zinc/60/28/31/556602831.db2.gz ZQEULIJFCFMBGP-GOSISDBHSA-N -2 3 427.913 3.748 50 0 IHAAHL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)[O-])ccc2C)cc1 ZINC000001196902 556768059 /nfs/dbraw/zinc/76/80/59/556768059.db2.gz IIUUXMZFCBEOOK-UHFFFAOYSA-N -2 3 440.477 3.755 50 0 IHAAHL O=c1[n-]c(=S)n(-c2ccc(Br)cc2)c([O-])c1[C@H]1NCCc2ccccc21 ZINC000020150021 556990907 /nfs/dbraw/zinc/99/09/07/556990907.db2.gz SOCWDMKDBQOGMA-INIZCTEOSA-N -2 3 430.327 3.598 50 0 IHAAHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncncc1C(=O)[O-] ZINC000001533713 562922475 /nfs/dbraw/zinc/92/24/75/562922475.db2.gz AHZXSVWCNDLJER-UHFFFAOYSA-N -2 3 429.484 3.829 50 0 IHAAHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncncc1C(=O)[O-] ZINC000001533713 562922476 /nfs/dbraw/zinc/92/24/76/562922476.db2.gz AHZXSVWCNDLJER-UHFFFAOYSA-N -2 3 429.484 3.829 50 0 IHAAHL COc1cc2c(cc1OC)[C@@H](c1c(=O)[n-]c(=S)n(-c3ccccc3Cl)c1[O-])NCC2 ZINC000002231060 569210432 /nfs/dbraw/zinc/21/04/32/569210432.db2.gz NAUHLXURWLPRPY-SFHVURJKSA-N -2 3 445.928 3.506 50 0 IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])nc([O-])n(-c2ccccc2Cl)c1=O ZINC000008994471 569495595 /nfs/dbraw/zinc/49/55/95/569495595.db2.gz HWVHYIZYMDYPJK-HXUWFJFHSA-N -2 3 436.899 3.746 50 0 IHAAHL Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C([O-])=C2ON1c1ccccc1 ZINC000009345669 569524120 /nfs/dbraw/zinc/52/41/20/569524120.db2.gz JRCAJBKWMVHQDJ-BDTNDASRSA-N -2 3 428.444 3.744 50 0 IHAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1 ZINC000001147470 555654422 /nfs/dbraw/zinc/65/44/22/555654422.db2.gz LSAOBHAIROZONO-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL Cc1c(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)oc2cc([O-])cc([O-])c12 ZINC000013609229 556534145 /nfs/dbraw/zinc/53/41/45/556534145.db2.gz MXYHBHQZWROMFB-UHFFFAOYSA-N -2 3 426.856 3.549 50 0 IHAAHL CCc1nnsc1C(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-] ZINC000024830507 557170247 /nfs/dbraw/zinc/17/02/47/557170247.db2.gz ZCORCXDDANOYFJ-UHFFFAOYSA-N -2 3 438.918 3.513 50 0 IHAAHL CC(C)[C@@H](CC(=O)N1CCOCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115244 569383159 /nfs/dbraw/zinc/38/31/59/569383159.db2.gz RQOGBGORYYTKEM-QGZVFWFLSA-N -2 3 437.492 3.860 50 0 biogenic IHAAHL COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[n-]c(=S)n(CCc2ccccc2)c1[O-] ZINC000009318519 569522491 /nfs/dbraw/zinc/52/24/91/569522491.db2.gz HIRTVLPDRPGPHL-OAQYLSRUSA-N -2 3 448.548 3.579 50 0 biogenic IHAAHL CCOc1ccc2nc([N-]C(=O)c3ccc(S(=O)(=O)[N-]c4cccnc4)o3)sc2c1 ZINC000035597505 521304795 /nfs/dbraw/zinc/30/47/95/521304795.db2.gz FEWLHWSTJOFNHJ-UHFFFAOYSA-N -2 3 444.494 3.736 50 0 IHAAHL Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000012508240 525306573 /nfs/dbraw/zinc/30/65/73/525306573.db2.gz TXFPJCDIPPHLJF-UHFFFAOYSA-N -2 3 426.516 3.797 50 0 IHAAHL Cc1noc(C)c1CCN(C)c1ccc([N-]S(=O)(=O)c2cccc(C)c2)cc1C(=O)[O-] ZINC000021883432 526489786 /nfs/dbraw/zinc/48/97/86/526489786.db2.gz KWKPTQYHGGJYOK-UHFFFAOYSA-N -2 3 443.525 3.778 50 0 IHAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000001161950 555662310 /nfs/dbraw/zinc/66/23/10/555662310.db2.gz LJJUPDOAKCZAJE-UHFFFAOYSA-N -2 3 432.523 3.605 50 0 IHAAHL O=C([O-])/C=C/C(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccc([O-])cc2)C3=O)c1 ZINC000001244551 555687520 /nfs/dbraw/zinc/68/75/20/555687520.db2.gz ZKTPDQOHWCWNFG-ZHACJKMWSA-N -2 3 444.399 3.564 50 0 IHAAHL O=c1[n-]c(=S)n(-c2ccc(Br)cc2)c([O-])c1[C@@H]1NCCc2ccccc21 ZINC000020150020 556990876 /nfs/dbraw/zinc/99/08/76/556990876.db2.gz SOCWDMKDBQOGMA-MRXNPFEDSA-N -2 3 430.327 3.598 50 0 IHAAHL COc1cc(Cl)c(S(=O)(=O)[N-]c2ccc(-c3nc(C)cc(=O)[n-]3)cc2)cc1Cl ZINC000170621767 569147725 /nfs/dbraw/zinc/14/77/25/569147725.db2.gz MGGFTMNMAXJJKY-UHFFFAOYSA-N -2 3 440.308 3.862 50 0 IHAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N3CCC(C(=O)[O-])(c4ccccc4)CC3)c(=O)oc12 ZINC000002152829 569187436 /nfs/dbraw/zinc/18/74/36/569187436.db2.gz VXXBLFBJVYFOLM-UHFFFAOYSA-N -2 3 449.503 3.693 50 0 biogenic IHAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000009185138 569510069 /nfs/dbraw/zinc/51/00/69/569510069.db2.gz WIDOYZJXGXJVAM-AEFFLSMTSA-N -2 3 446.290 3.599 50 0 IHAAHL CCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1=O ZINC000009680200 569560122 /nfs/dbraw/zinc/56/01/22/569560122.db2.gz IKQBYDIEKJKVDR-UHFFFAOYSA-N -2 3 441.553 3.982 50 0 IHAAHL CCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1[O-] ZINC000009680200 569560123 /nfs/dbraw/zinc/56/01/23/569560123.db2.gz IKQBYDIEKJKVDR-UHFFFAOYSA-N -2 3 441.553 3.982 50 0 IHAAHL Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C([O-])=C2ON1c1ccccc1 ZINC000013811309 556312525 /nfs/dbraw/zinc/31/25/25/556312525.db2.gz JRCAJBKWMVHQDJ-VSKRKVRLSA-N -2 3 428.444 3.744 50 0 IHAAHL Cc1cc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)ccc1Br ZINC000102818398 557393500 /nfs/dbraw/zinc/39/35/00/557393500.db2.gz OZRXRWSFMADBQM-MSOLQXFVSA-N -2 3 425.286 3.744 50 0 IHAAHL O=C(CC(=O)[N-]C(=O)c1ccc(Cl)cc1Cl)[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000008887826 569291906 /nfs/dbraw/zinc/29/19/06/569291906.db2.gz IEMIMFCUIJNNKY-UHFFFAOYSA-N -2 3 448.089 3.903 50 0 IHAAHL CCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1=O ZINC000009833905 569570532 /nfs/dbraw/zinc/57/05/32/569570532.db2.gz WRPFMZBHISPWPD-UHFFFAOYSA-N -2 3 447.944 3.821 50 0 IHAAHL CCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1[O-] ZINC000009833905 569570533 /nfs/dbraw/zinc/57/05/33/569570533.db2.gz WRPFMZBHISPWPD-UHFFFAOYSA-N -2 3 447.944 3.821 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cc2ccccc2C)c1 ZINC000012548573 524644381 /nfs/dbraw/zinc/64/43/81/524644381.db2.gz MWOFSVDMLQFBEY-UHFFFAOYSA-N -2 3 426.494 3.691 50 0 IHAAHL Cc1cc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)ccc1Br ZINC000033114686 525099596 /nfs/dbraw/zinc/09/95/96/525099596.db2.gz OZRXRWSFMADBQM-QZTJIDSGSA-N -2 3 425.286 3.744 50 0 IHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000001088065 555626939 /nfs/dbraw/zinc/62/69/39/555626939.db2.gz YCXHTJUDKURKBK-PMACEKPBSA-N -2 3 446.525 3.716 50 0 IHAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2)cc1 ZINC000019644871 556839509 /nfs/dbraw/zinc/83/95/09/556839509.db2.gz OWPVXKILWPBWIN-UHFFFAOYSA-N -2 3 446.550 3.859 50 0 IHAAHL CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1C(=O)[O-] ZINC000033253636 556894021 /nfs/dbraw/zinc/89/40/21/556894021.db2.gz KBDKOIRFXVHECQ-UHFFFAOYSA-N -2 3 427.320 3.794 50 0 IHAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCC(C)C)c(=O)c3c2)cc1 ZINC000006181490 568868972 /nfs/dbraw/zinc/86/89/72/568868972.db2.gz SXPSPKLWMVGVEF-UHFFFAOYSA-N -2 3 441.553 3.667 50 0 IHAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCC(C)C)c([O-])c3c2)cc1 ZINC000006181490 568868975 /nfs/dbraw/zinc/86/89/75/568868975.db2.gz SXPSPKLWMVGVEF-UHFFFAOYSA-N -2 3 441.553 3.667 50 0 IHAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(CC(C)C)cc3)cc2C(=O)[O-])CC1 ZINC000064580588 568934416 /nfs/dbraw/zinc/93/44/16/568934416.db2.gz PKRWUHBRVPFHBU-UHFFFAOYSA-N -2 3 445.585 3.526 50 0 IHAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(CCCC(=O)[O-])cc2)cc1Br ZINC000095442906 569366822 /nfs/dbraw/zinc/36/68/22/569366822.db2.gz BXDLBGIIUJMGRC-UHFFFAOYSA-N -2 3 428.304 3.666 50 0 IHAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2c(C)cc(C)cc2C)CC1 ZINC000058009274 569444691 /nfs/dbraw/zinc/44/46/91/569444691.db2.gz QQEMQSSIPAKXIR-UHFFFAOYSA-N -2 3 445.585 3.643 50 0 IHAAHL O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3F)C([O-])=C2ON1c1ccccc1 ZINC000009232400 569513815 /nfs/dbraw/zinc/51/38/15/569513815.db2.gz QWLMNNQHHRXDKQ-NJDAHSKKSA-N -2 3 432.407 3.575 50 0 IHAAHL CCCc1nc(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000000538621 555510423 /nfs/dbraw/zinc/51/04/23/555510423.db2.gz VTRAEEWXHOVJFV-UHFFFAOYSA-N -2 3 446.511 3.657 50 0 fda IHAAHL CCCc1nc(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000000538621 555510425 /nfs/dbraw/zinc/51/04/25/555510425.db2.gz VTRAEEWXHOVJFV-UHFFFAOYSA-N -2 3 446.511 3.657 50 0 fda IHAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1OC ZINC000032962175 556580292 /nfs/dbraw/zinc/58/02/92/556580292.db2.gz YLQVAGDNADQGKG-UHFFFAOYSA-N -2 3 448.541 3.973 50 0 IHAAHL O=C(c1cccc([N-]S(=O)(=O)c2ccc3n[n-]nc3c2)c1)N1CCC[C@@H]1C1CCCC1 ZINC000097010987 569402765 /nfs/dbraw/zinc/40/27/65/569402765.db2.gz IYWYCSDCMZNQEH-OAQYLSRUSA-N -2 3 439.541 3.554 50 0 IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])nc([O-])n(-c2ccc(C)cc2C)c1=O ZINC000009046251 569498248 /nfs/dbraw/zinc/49/82/48/569498248.db2.gz PPRKKUAVUTWWDK-JOCHJYFZSA-N -2 3 430.508 3.709 50 0 biogenic IHAAHL CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cc4cccc5c4c(c3)C(=O)[N-]C5=O)cc21 ZINC000002685324 555798737 /nfs/dbraw/zinc/79/87/37/555798737.db2.gz PQCFAWJGDDEELI-UHFFFAOYSA-N -2 3 448.456 3.781 50 0 IHAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000008384217 556159932 /nfs/dbraw/zinc/15/99/32/556159932.db2.gz AVKSKZLZMCNNSY-UHFFFAOYSA-N -2 3 448.479 3.877 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(N(C)C)cc2)c1 ZINC000028835806 556462156 /nfs/dbraw/zinc/46/21/56/556462156.db2.gz QEWUBUMWVKCJHI-UHFFFAOYSA-N -2 3 441.509 3.520 50 0 IHAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)cc2C(=O)[O-])cc1 ZINC000033007175 556655797 /nfs/dbraw/zinc/65/57/97/556655797.db2.gz KVNLNLRHGDFITE-UHFFFAOYSA-N -2 3 431.514 3.524 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000017992718 557136736 /nfs/dbraw/zinc/13/67/36/557136736.db2.gz BOJUQTZEHLILDF-FUHWJXTLSA-N -2 3 446.290 3.599 50 0 IHAAHL CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)cc3)C2)c(=O)[n-]c1=S ZINC000101495328 557289043 /nfs/dbraw/zinc/28/90/43/557289043.db2.gz HTEZNDSZROYNPI-MRXNPFEDSA-N -2 3 430.530 3.508 50 0 IHAAHL CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)cc3)C2)c(=O)[n-]c1=S ZINC000101495326 557289269 /nfs/dbraw/zinc/28/92/69/557289269.db2.gz HTEZNDSZROYNPI-INIZCTEOSA-N -2 3 430.530 3.508 50 0 IHAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(CC(C)C)cc3)c(C(=O)[O-])c2)CC1 ZINC000064461951 568929665 /nfs/dbraw/zinc/92/96/65/568929665.db2.gz MKCRUJRGCZSVKF-UHFFFAOYSA-N -2 3 445.585 3.526 50 0 IHAAHL O=C([O-])c1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c([O-])c1 ZINC000009764054 569566720 /nfs/dbraw/zinc/56/67/20/569566720.db2.gz JICIMEADVXUCOD-CXUHLZMHSA-N -2 3 446.868 3.809 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)ccc1C ZINC000012557210 524642705 /nfs/dbraw/zinc/64/27/05/524642705.db2.gz MOPXYQSOMJILAL-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cc2ccccc2F)c1 ZINC000012557302 524643740 /nfs/dbraw/zinc/64/37/40/524643740.db2.gz OLHXSNDCYHVQRQ-UHFFFAOYSA-N -2 3 430.457 3.522 50 0 IHAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000012605606 524691523 /nfs/dbraw/zinc/69/15/23/524691523.db2.gz WCSNKDBKROZQRZ-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000013768460 556304292 /nfs/dbraw/zinc/30/42/92/556304292.db2.gz IRDDNVUFRRBXFA-FUHWJXTLSA-N -2 3 446.290 3.599 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000017097995 556662538 /nfs/dbraw/zinc/66/25/38/556662538.db2.gz NIKUQRFDOCPUPO-UHFFFAOYSA-N -2 3 432.523 3.605 50 0 IHAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCCCC4)c(=O)c3c2)c1 ZINC000008595189 562953367 /nfs/dbraw/zinc/95/33/67/562953367.db2.gz TXLOTSTYPUHZEX-UHFFFAOYSA-N -2 3 439.537 3.572 50 0 IHAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCCCC4)c([O-])c3c2)c1 ZINC000008595189 562953369 /nfs/dbraw/zinc/95/33/69/562953369.db2.gz TXLOTSTYPUHZEX-UHFFFAOYSA-N -2 3 439.537 3.572 50 0 IHAAHL COc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2C)cc1 ZINC000009491491 562972101 /nfs/dbraw/zinc/97/21/01/562972101.db2.gz NXPAJSRHKSVLCF-UHFFFAOYSA-N -2 3 438.552 3.667 50 0 IHAAHL O=C([O-])c1ccc(NC(=O)CCN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)c([O-])c1 ZINC000054360729 568940604 /nfs/dbraw/zinc/94/06/04/568940604.db2.gz JICIMEADVXUCOD-SXGWCWSVSA-N -2 3 446.868 3.809 50 0 IHAAHL O=C(c1cccc([N-]S(=O)(=O)c2ccc3n[n-]nc3c2)c1)N1CCC[C@H]1C1CCCC1 ZINC000097010990 569402876 /nfs/dbraw/zinc/40/28/76/569402876.db2.gz IYWYCSDCMZNQEH-NRFANRHFSA-N -2 3 439.541 3.554 50 0 IHAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3cccs3)c2)cc1 ZINC000009376368 569527304 /nfs/dbraw/zinc/52/73/04/569527304.db2.gz CRAYOYLBHQNTHK-UHFFFAOYSA-N -2 3 438.552 3.667 50 0 IHAAHL CCN(CC)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1=O ZINC000009680187 569560006 /nfs/dbraw/zinc/56/00/06/569560006.db2.gz ATGKNGIVRSWACT-UHFFFAOYSA-N -2 3 445.566 3.533 50 0 IHAAHL CCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1[O-] ZINC000009680187 569560007 /nfs/dbraw/zinc/56/00/07/569560007.db2.gz ATGKNGIVRSWACT-UHFFFAOYSA-N -2 3 445.566 3.533 50 0 IHAAHL CCN(CC)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1=O ZINC000009680202 569560011 /nfs/dbraw/zinc/56/00/11/569560011.db2.gz OSXMJAHIMZBBGS-UHFFFAOYSA-N -2 3 441.553 3.934 50 0 IHAAHL CCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1[O-] ZINC000009680202 569560012 /nfs/dbraw/zinc/56/00/12/569560012.db2.gz OSXMJAHIMZBBGS-UHFFFAOYSA-N -2 3 441.553 3.934 50 0 IHAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000001150096 555655808 /nfs/dbraw/zinc/65/58/08/555655808.db2.gz ORJRNZUCPYOXCU-UHFFFAOYSA-N -2 3 432.523 3.605 50 0 IHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000001153405 555657575 /nfs/dbraw/zinc/65/75/75/555657575.db2.gz JYQVWKQADHGEGQ-UHFFFAOYSA-N -2 3 446.550 3.995 50 0 IHAAHL Cc1oncc1C(=O)Nc1ccc(Cl)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1 ZINC000058230891 556774256 /nfs/dbraw/zinc/77/42/56/556774256.db2.gz SZERJNRXOURXTM-UHFFFAOYSA-N -2 3 449.872 3.696 50 0 IHAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000033253454 556893743 /nfs/dbraw/zinc/89/37/43/556893743.db2.gz PEJMSWWJJNTPMJ-UHFFFAOYSA-N -2 3 426.494 3.831 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101152073 557256948 /nfs/dbraw/zinc/25/69/48/557256948.db2.gz WIDOYZJXGXJVAM-SJLPKXTDSA-N -2 3 446.290 3.599 50 0 IHAAHL COc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)c2)cc1 ZINC000032778242 556350917 /nfs/dbraw/zinc/35/09/17/556350917.db2.gz AKIACSZSOHAJDA-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL O=C([O-])c1cc(N2CCCC2)ccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000033007127 556655920 /nfs/dbraw/zinc/65/59/20/556655920.db2.gz VFLIJGQMEYZKIW-UHFFFAOYSA-N -2 3 425.304 3.548 50 0 IHAAHL CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000033253802 556893832 /nfs/dbraw/zinc/89/38/32/556893832.db2.gz HCNDOMSRPJKNKS-UHFFFAOYSA-N -2 3 442.541 3.737 50 0 IHAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)[O-])c(=O)oc12 ZINC000002155896 569187566 /nfs/dbraw/zinc/18/75/66/569187566.db2.gz KWHODSGTNWCDHR-SFHVURJKSA-N -2 3 443.883 3.514 50 0 biogenic IHAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1 ZINC000000628742 555513684 /nfs/dbraw/zinc/51/36/84/555513684.db2.gz VXDOVAJEJNMOKP-UHFFFAOYSA-N -2 3 446.550 3.995 50 0 IHAAHL Nc1cc(Cl)c(S(=O)(=O)[N-]c2ccccc2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000000834485 555567002 /nfs/dbraw/zinc/56/70/02/555567002.db2.gz FGDWGOVNMCIHGG-UHFFFAOYSA-N -2 3 437.930 3.524 50 0 IHAAHL COc1ccc(C(=O)Oc2ccc(C(c3c(C)[n-][nH]c3=O)c3c(C)[n-][nH]c3=O)cc2)cc1 ZINC000008590016 556188628 /nfs/dbraw/zinc/18/86/28/556188628.db2.gz BTSOZOIZNNYIQQ-UHFFFAOYSA-N -2 3 434.452 3.569 50 0 IHAAHL O=C([O-])c1cc(N2CCN(c3ccccc3)CC2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000033259876 556899113 /nfs/dbraw/zinc/89/91/13/556899113.db2.gz YUMJTBPLPOTNGT-UHFFFAOYSA-N -2 3 437.521 3.512 50 0 IHAAHL CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(OCC)cc3)C2)c(=O)[n-]c1=S ZINC000101495334 557289060 /nfs/dbraw/zinc/28/90/60/557289060.db2.gz VZHMVPDRUJBFON-QGZVFWFLSA-N -2 3 444.557 3.898 50 0 IHAAHL Cc1cc(C)nc(N=C2[N-]C(=O)C[C@@H](C(=O)[O-])N2c2ccccc2Sc2ccccc2)n1 ZINC000002448670 132254505 /nfs/dbraw/zinc/25/45/05/132254505.db2.gz GBHOMURKHSDNNW-SFHVURJKSA-N -2 3 447.520 3.903 50 0 IHAAHL COc1cc2c(cc1OC)[C@@H](c1c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c1[O-])NCC2 ZINC000020519170 523035983 /nfs/dbraw/zinc/03/59/83/523035983.db2.gz FMGMRRVTGPKGFM-SFHVURJKSA-N -2 3 445.928 3.506 50 0 IHAAHL Cc1c(C(=O)[O-])sc2[nH]c(=S)n([N-]C(=O)c3cc4c(s3)CCCCC4)c(=O)c12 ZINC000017099647 556664960 /nfs/dbraw/zinc/66/49/60/556664960.db2.gz CZDKFROFCJSILK-UHFFFAOYSA-N -2 3 435.552 3.842 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101142231 557262042 /nfs/dbraw/zinc/26/20/42/557262042.db2.gz BOJUQTZEHLILDF-AEFFLSMTSA-N -2 3 446.290 3.599 50 0 IHAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)c(C)c1 ZINC000000675180 557662738 /nfs/dbraw/zinc/66/27/38/557662738.db2.gz BLKPOIYAWPEWFU-RBUKOAKNSA-N -2 3 430.526 3.934 50 0 IHAAHL COc1cc2c(cc1OC)[C@H](c1c(=O)[n-]c(=S)n(-c3cccc(Cl)c3)c1[O-])NCC2 ZINC000017195725 569175757 /nfs/dbraw/zinc/17/57/57/569175757.db2.gz IYXMBFLWVXXAMT-GOSISDBHSA-N -2 3 445.928 3.506 50 0 IHAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(N3CCCCC3=O)c2)c(C)c1CC(=O)[O-] ZINC000096007266 569379459 /nfs/dbraw/zinc/37/94/59/569379459.db2.gz ZZVNKXGQPQLXSV-UHFFFAOYSA-N -2 3 430.526 3.557 50 0 IHAAHL O=C([N-]c1nnc(CCCCc2nnc([N-]C(=O)c3ccco3)s2)s1)c1ccco1 ZINC000013425380 556505522 /nfs/dbraw/zinc/50/55/22/556505522.db2.gz GDWYBVRLMXDSFO-UHFFFAOYSA-N -2 3 444.498 3.646 50 0 IHAAHL Cc1cc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)ccc1Br ZINC000102818396 557393442 /nfs/dbraw/zinc/39/34/42/557393442.db2.gz OZRXRWSFMADBQM-ROUUACIJSA-N -2 3 425.286 3.744 50 0 IHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)cc1 ZINC000000675184 557662757 /nfs/dbraw/zinc/66/27/57/557662757.db2.gz YCXHTJUDKURKBK-VQTJNVASSA-N -2 3 446.525 3.716 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)CCc2ccccc2)c1 ZINC000012630241 524643866 /nfs/dbraw/zinc/64/38/66/524643866.db2.gz RYLUFKIGMLGZEP-UHFFFAOYSA-N -2 3 426.494 3.773 50 0 IHAAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(OCC)cc3)C2)c(=O)[n-]c1=S ZINC000101456331 557286792 /nfs/dbraw/zinc/28/67/92/557286792.db2.gz WZNWIFJFWUCQFZ-KRWDZBQOSA-N -2 3 430.530 3.508 50 0 IHAAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(OCC)cc3)C2)c(=O)[n-]c1=S ZINC000101456334 557287196 /nfs/dbraw/zinc/28/71/96/557287196.db2.gz WZNWIFJFWUCQFZ-QGZVFWFLSA-N -2 3 430.530 3.508 50 0 IHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)cc1 ZINC000001088064 557713901 /nfs/dbraw/zinc/71/39/01/557713901.db2.gz YCXHTJUDKURKBK-WOJBJXKFSA-N -2 3 446.525 3.716 50 0 IHAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCCCC3)c(=O)c2c1 ZINC000008595104 562953240 /nfs/dbraw/zinc/95/32/40/562953240.db2.gz CUKNEUDRFZKKIA-UHFFFAOYSA-N -2 3 439.537 3.517 50 0 IHAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N3CCCCC3)c([O-])c2c1 ZINC000008595104 562953242 /nfs/dbraw/zinc/95/32/42/562953242.db2.gz CUKNEUDRFZKKIA-UHFFFAOYSA-N -2 3 439.537 3.517 50 0 IHAAHL COc1cc2c(cc1OC)[C@@H](c1c(=O)[n-]c(=S)n(CCC3=CCCCC3)c1[O-])NCC2 ZINC000020113958 569334814 /nfs/dbraw/zinc/33/48/14/569334814.db2.gz CYDQUPYBBLOGOT-FQEVSTJZSA-N -2 3 443.569 3.754 50 0 biogenic IHAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000096297366 569391906 /nfs/dbraw/zinc/39/19/06/569391906.db2.gz IRDDNVUFRRBXFA-AEFFLSMTSA-N -2 3 446.290 3.599 50 0 IHAAHL CCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1=O ZINC000009680184 569560144 /nfs/dbraw/zinc/56/01/44/569560144.db2.gz SHKAHKBJFWJBSS-UHFFFAOYSA-N -2 3 445.566 3.581 50 0 IHAAHL CCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1[O-] ZINC000009680184 569560145 /nfs/dbraw/zinc/56/01/45/569560145.db2.gz SHKAHKBJFWJBSS-UHFFFAOYSA-N -2 3 445.566 3.581 50 0 IHAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000001145578 555652954 /nfs/dbraw/zinc/65/29/54/555652954.db2.gz POAXPWCHGDGDFR-UHFFFAOYSA-N -2 3 446.550 3.995 50 0 IHAAHL COc1cc(/C=C2/CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)cc(Br)c1[O-] ZINC000048326950 557069147 /nfs/dbraw/zinc/06/91/47/557069147.db2.gz GAWOETIZTNUBFY-WDZFZDKYSA-N -2 3 443.253 3.516 50 0 IHAAHL CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(OCC)cc3)C2)c(=O)[n-]c1=S ZINC000101495331 557289144 /nfs/dbraw/zinc/28/91/44/557289144.db2.gz VZHMVPDRUJBFON-KRWDZBQOSA-N -2 3 444.557 3.898 50 0 IHAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCCCC4)c(=O)c3c2)cc1 ZINC000008584632 562950096 /nfs/dbraw/zinc/95/00/96/562950096.db2.gz XKKWRVSQNGZYDD-UHFFFAOYSA-N -2 3 439.537 3.517 50 0 IHAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCCCC4)c([O-])c3c2)cc1 ZINC000008584632 562950097 /nfs/dbraw/zinc/95/00/97/562950097.db2.gz XKKWRVSQNGZYDD-UHFFFAOYSA-N -2 3 439.537 3.517 50 0 IHAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC4CCCC4)c(=O)c3c2)cc1 ZINC000008595123 562953290 /nfs/dbraw/zinc/95/32/90/562953290.db2.gz RALARCMDNLCFQN-UHFFFAOYSA-N -2 3 439.537 3.564 50 0 IHAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC4CCCC4)c([O-])c3c2)cc1 ZINC000008595123 562953292 /nfs/dbraw/zinc/95/32/92/562953292.db2.gz RALARCMDNLCFQN-UHFFFAOYSA-N -2 3 439.537 3.564 50 0 IHAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2C(=O)[O-])CC1 ZINC000064580597 568934528 /nfs/dbraw/zinc/93/45/28/568934528.db2.gz XDIDDBNTZSXLBG-UHFFFAOYSA-N -2 3 445.585 3.625 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000009185136 569510051 /nfs/dbraw/zinc/51/00/51/569510051.db2.gz WIDOYZJXGXJVAM-WMZOPIPTSA-N -2 3 446.290 3.599 50 0 IHAAHL COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[n-]c(=S)n(CCc2ccccc2)c1[O-] ZINC000009318516 569522472 /nfs/dbraw/zinc/52/24/72/569522472.db2.gz HIRTVLPDRPGPHL-NRFANRHFSA-N -2 3 448.548 3.579 50 0 biogenic IHAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1 ZINC000001167587 555665013 /nfs/dbraw/zinc/66/50/13/555665013.db2.gz MAUMKJSCPKDJQH-UHFFFAOYSA-N -2 3 432.523 3.605 50 0 IHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000002815188 555828521 /nfs/dbraw/zinc/82/85/21/555828521.db2.gz HDXBZOITSLWLJM-UHFFFAOYSA-N -2 3 438.552 3.748 50 0 IHAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c(C)c1 ZINC000006142731 556077525 /nfs/dbraw/zinc/07/75/25/556077525.db2.gz BLKPOIYAWPEWFU-MOPGFXCFSA-N -2 3 430.526 3.934 50 0 IHAAHL CCOc1c(Br)cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OC ZINC000008863540 556228346 /nfs/dbraw/zinc/22/83/46/556228346.db2.gz WVDIMIHDBWZJQG-UHFFFAOYSA-N -2 3 437.294 3.511 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000019644880 556839390 /nfs/dbraw/zinc/83/93/90/556839390.db2.gz MZCVVYAOEJODQH-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL Cc1[n-][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1)c1c(C)[n-][nH]c1=O ZINC000020026396 556967416 /nfs/dbraw/zinc/96/74/16/556967416.db2.gz BYBCGGBFIRCZOR-UHFFFAOYSA-N -3 3 428.832 3.953 50 0 IHAAHL COc1cc2c(cc1OC)[C@@H](c1c(=O)[n-]c(=S)n(-c3cccc(Cl)c3)c1[O-])NCC2 ZINC000017195728 557036268 /nfs/dbraw/zinc/03/62/68/557036268.db2.gz IYXMBFLWVXXAMT-SFHVURJKSA-N -2 3 445.928 3.506 50 0 IHAAHL CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[n-]c(=S)n(-c2ccccc2Cl)c1[O-] ZINC000100915610 557201738 /nfs/dbraw/zinc/20/17/38/557201738.db2.gz ZQEULIJFCFMBGP-SFHVURJKSA-N -2 3 427.913 3.748 50 0 IHAAHL CC(C)[C@H](CC(=O)N1CCOCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115245 569383154 /nfs/dbraw/zinc/38/31/54/569383154.db2.gz RQOGBGORYYTKEM-KRWDZBQOSA-N -2 3 437.492 3.860 50 0 biogenic IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])nc([O-])n(-c2cccc(Cl)c2)c1=O ZINC000008994706 569495523 /nfs/dbraw/zinc/49/55/23/569495523.db2.gz DXMNQVGVGLLPHX-FQEVSTJZSA-N -2 3 436.899 3.746 50 0 IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])nc([O-])n(-c2cccc(C)c2C)c1=O ZINC000008995785 569495704 /nfs/dbraw/zinc/49/57/04/569495704.db2.gz MPXXMSMGRPKSBQ-JOCHJYFZSA-N -2 3 430.508 3.709 50 0 biogenic IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)[C@@]2(C)CC2(Cl)Cl)c1 ZINC000022196793 524644114 /nfs/dbraw/zinc/64/41/14/524644114.db2.gz LMVLVPYYLUXEMS-QGZVFWFLSA-N -2 3 445.324 3.724 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2c(C)oc(C)c2C)c1 ZINC000012605011 524644557 /nfs/dbraw/zinc/64/45/57/524644557.db2.gz ONHAHRNFTCTECN-UHFFFAOYSA-N -2 3 430.482 3.972 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012605354 524645745 /nfs/dbraw/zinc/64/57/45/524645745.db2.gz CBJQLVFWLBIHAN-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL O=C(Nc1ncccc1[O-])c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000022265247 527521194 /nfs/dbraw/zinc/52/11/94/527521194.db2.gz MEXVTRVTJGGIOI-UHFFFAOYSA-N -2 3 448.298 3.603 50 0 IHAAHL O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1[n-]nnc1[N-]S(=O)(=O)c1ccccc1 ZINC000004388245 556417845 /nfs/dbraw/zinc/41/78/45/556417845.db2.gz ABZKNWUAPSOCHQ-UHFFFAOYSA-N -2 3 445.810 3.530 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2[O-])ccc1F ZINC000033028975 556709250 /nfs/dbraw/zinc/70/92/50/556709250.db2.gz VJUGJYZGXJJGJK-UHFFFAOYSA-N -2 3 430.457 3.901 50 0 IHAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1N1CCN(c2ccccc2)CC1 ZINC000033253084 556893472 /nfs/dbraw/zinc/89/34/72/556893472.db2.gz MDLFOYZEBYOKAX-UHFFFAOYSA-N -2 3 437.521 3.512 50 0 IHAAHL COc1ccccc1C(=O)Oc1ccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1 ZINC000019832191 556927431 /nfs/dbraw/zinc/92/74/31/556927431.db2.gz NMRHRMJLGGSDRW-UHFFFAOYSA-N -2 3 434.452 3.569 50 0 IHAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NC3CCCC3)c(=O)c2c1 ZINC000008680467 562961556 /nfs/dbraw/zinc/96/15/56/562961556.db2.gz RVJRFPSIGSTLJS-UHFFFAOYSA-N -2 3 439.537 3.564 50 0 IHAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NC3CCCC3)c([O-])c2c1 ZINC000008680467 562961557 /nfs/dbraw/zinc/96/15/57/562961557.db2.gz RVJRFPSIGSTLJS-UHFFFAOYSA-N -2 3 439.537 3.564 50 0 IHAAHL Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000230035979 569418172 /nfs/dbraw/zinc/41/81/72/569418172.db2.gz OQASDXQACGOCDP-BHDDXSALSA-N -2 3 428.444 3.744 50 0 IHAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(C)c(C)cc2C)CC1 ZINC000058009335 569444697 /nfs/dbraw/zinc/44/46/97/569444697.db2.gz VWCVCAWXFXNHFT-UHFFFAOYSA-N -2 3 445.585 3.643 50 0 IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])nc([O-])n(-c2cccc(Cl)c2)c1=O ZINC000008994708 569495582 /nfs/dbraw/zinc/49/55/82/569495582.db2.gz DXMNQVGVGLLPHX-HXUWFJFHSA-N -2 3 436.899 3.746 50 0 IHAAHL COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[n-]c(=S)n(-c2ccccc2C)c1[O-] ZINC000009008650 569496251 /nfs/dbraw/zinc/49/62/51/569496251.db2.gz IWUFJMODKFQUEV-MRXNPFEDSA-N -2 3 426.450 3.598 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101142236 557262004 /nfs/dbraw/zinc/26/20/04/557262004.db2.gz BOJUQTZEHLILDF-WMZOPIPTSA-N -2 3 446.290 3.599 50 0 IHAAHL O=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C([O-])=C2ON1c1ccccc1 ZINC000245311956 568914623 /nfs/dbraw/zinc/91/46/23/568914623.db2.gz QWLMNNQHHRXDKQ-HBMCJLEFSA-N -2 3 432.407 3.575 50 0 IHAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)[O-])c(=O)oc12 ZINC000002155899 569187586 /nfs/dbraw/zinc/18/75/86/569187586.db2.gz KWHODSGTNWCDHR-GOSISDBHSA-N -2 3 443.883 3.514 50 0 biogenic IHAAHL CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(CC(C)C)cc2)CC1 ZINC000058009400 569444834 /nfs/dbraw/zinc/44/48/34/569444834.db2.gz XDMSVRXXLUVPQL-UHFFFAOYSA-N -2 3 445.585 3.526 50 0 IHAAHL COc1cc2c(cc1OC)[C@H](c1c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c1[O-])NCC2 ZINC000020519168 523047714 /nfs/dbraw/zinc/04/77/14/523047714.db2.gz FMGMRRVTGPKGFM-GOSISDBHSA-N -2 3 445.928 3.506 50 0 IHAAHL COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3ccc[nH]c3=S)c2)cc1 ZINC000012526021 524696236 /nfs/dbraw/zinc/69/62/36/524696236.db2.gz DWMMATQXJHQCQI-UHFFFAOYSA-N -2 3 431.495 3.511 50 0 IHAAHL Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1-n1cccc1C(=O)[O-] ZINC000058185303 525287314 /nfs/dbraw/zinc/28/73/14/525287314.db2.gz LYRKBPDZPTWPEH-UHFFFAOYSA-N -2 3 439.493 3.560 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000019644874 556839432 /nfs/dbraw/zinc/83/94/32/556839432.db2.gz WURXALXXTZRLIS-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101152077 557256928 /nfs/dbraw/zinc/25/69/28/557256928.db2.gz WIDOYZJXGXJVAM-FUHWJXTLSA-N -2 3 446.290 3.599 50 0 IHAAHL Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000102760489 557385206 /nfs/dbraw/zinc/38/52/06/557385206.db2.gz OQASDXQACGOCDP-BHIFYINESA-N -2 3 428.444 3.744 50 0 IHAAHL O=S(=O)([N-]c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1 ZINC000012604679 527253943 /nfs/dbraw/zinc/25/39/43/527253943.db2.gz XNHDWAHKPNHDPX-UHFFFAOYSA-N -2 3 442.440 3.706 50 0 IHAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(C)c1 ZINC000006088821 556075871 /nfs/dbraw/zinc/07/58/71/556075871.db2.gz MAITWPWQVSHLLY-UHFFFAOYSA-N -2 3 437.568 3.670 50 0 IHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000019644877 556839403 /nfs/dbraw/zinc/83/94/03/556839403.db2.gz HQAHSUWSYCDQCH-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000100942697 557203199 /nfs/dbraw/zinc/20/31/99/557203199.db2.gz IRDDNVUFRRBXFA-WMZOPIPTSA-N -2 3 446.290 3.599 50 0 IHAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccccc1C ZINC000009379753 569527831 /nfs/dbraw/zinc/52/78/31/569527831.db2.gz HVYFLMWXVHTUMF-UHFFFAOYSA-N -2 3 448.479 3.877 50 0 IHAAHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001140247 555649527 /nfs/dbraw/zinc/64/95/27/555649527.db2.gz KIPIBYZHAKEMLE-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL O=C1[N-]C(C(F)(F)F)(C(F)(F)F)c2c(=O)[n-]c(=S)n(CCc3ccccc3)c2N1 ZINC000016400821 556605737 /nfs/dbraw/zinc/60/57/37/556605737.db2.gz AVDXQIWNRZBSPR-UHFFFAOYSA-N -2 3 438.353 3.604 50 0 IHAAHL Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000102760487 557385305 /nfs/dbraw/zinc/38/53/05/557385305.db2.gz OQASDXQACGOCDP-FDFHNCONSA-N -2 3 428.444 3.744 50 0 IHAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NC3CCCCC3)c(=O)c2c1 ZINC000006181452 562946383 /nfs/dbraw/zinc/94/63/83/562946383.db2.gz AARBXLCRZKSNHA-UHFFFAOYSA-N -2 3 439.537 3.700 50 0 IHAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NC3CCCCC3)c([O-])c2c1 ZINC000006181452 562946385 /nfs/dbraw/zinc/94/63/85/562946385.db2.gz AARBXLCRZKSNHA-UHFFFAOYSA-N -2 3 439.537 3.700 50 0 IHAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCC(C)C)c(=O)c3c2)c1 ZINC000006181530 568869079 /nfs/dbraw/zinc/86/90/79/568869079.db2.gz KZSDRFBMAXLZNB-UHFFFAOYSA-N -2 3 441.553 3.722 50 0 IHAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCC(C)C)c([O-])c3c2)c1 ZINC000006181530 568869081 /nfs/dbraw/zinc/86/90/81/568869081.db2.gz KZSDRFBMAXLZNB-UHFFFAOYSA-N -2 3 441.553 3.722 50 0 IHAAHL COc1cc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc(Br)c1[O-] ZINC000252626725 568926330 /nfs/dbraw/zinc/92/63/30/568926330.db2.gz REMOLXLEPKCEMK-UHFFFAOYSA-N -2 3 427.262 3.737 50 0 IHAAHL COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[n-]c(=S)n(-c2ccccc2C)c1[O-] ZINC000002268390 569216418 /nfs/dbraw/zinc/21/64/18/569216418.db2.gz IWUFJMODKFQUEV-INIZCTEOSA-N -2 3 426.450 3.598 50 0 IHAAHL O=C([N-]c1nc2ccccc2s1)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)o1 ZINC000035597502 527517105 /nfs/dbraw/zinc/51/71/05/527517105.db2.gz WFKHHWCIDIEPPO-UHFFFAOYSA-N -2 3 443.462 3.671 50 0 IHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1 ZINC000000674229 555533105 /nfs/dbraw/zinc/53/31/05/555533105.db2.gz QJNBLRYJUOLEHU-UHFFFAOYSA-N -2 3 440.477 3.837 50 0 IHAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1 ZINC000001151456 555656742 /nfs/dbraw/zinc/65/67/42/555656742.db2.gz NMTOQACGTACAJN-UHFFFAOYSA-N -2 3 446.550 3.914 50 0 IHAAHL O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3F)C([O-])=C2ON1c1ccccc1 ZINC000245311958 568914426 /nfs/dbraw/zinc/91/44/26/568914426.db2.gz QWLMNNQHHRXDKQ-NJYVYQBISA-N -2 3 432.407 3.575 50 0 IHAAHL COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[n-]c(=S)n(-c2ccc(C)cc2)c1[O-] ZINC000002269463 569216234 /nfs/dbraw/zinc/21/62/34/569216234.db2.gz RZUSSKFFHHTAOX-INIZCTEOSA-N -2 3 426.450 3.598 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000096297365 569391902 /nfs/dbraw/zinc/39/19/02/569391902.db2.gz IRDDNVUFRRBXFA-SJLPKXTDSA-N -2 3 446.290 3.599 50 0 IHAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C(C)C)cc2)CC1 ZINC000058009312 569444701 /nfs/dbraw/zinc/44/47/01/569444701.db2.gz GSPPYSFKVLPWGL-UHFFFAOYSA-N -2 3 445.585 3.841 50 0 IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])nc([O-])n(-c2cc(C)cc(C)c2)c1=O ZINC000009041474 569497628 /nfs/dbraw/zinc/49/76/28/569497628.db2.gz JLGWGMFMZNVPJY-JOCHJYFZSA-N -2 3 430.508 3.709 50 0 biogenic IHAAHL CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])nc([O-])n(-c2ccc(C)cc2C)c1=O ZINC000009046250 569498263 /nfs/dbraw/zinc/49/82/63/569498263.db2.gz PPRKKUAVUTWWDK-QFIPXVFZSA-N -2 3 430.508 3.709 50 0 biogenic IHAAHL Cc1csc([N-]C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(OC(F)(F)F)cc3)o2)n1 ZINC000035597496 526393948 /nfs/dbraw/zinc/39/39/48/526393948.db2.gz PQBGWEIUQZKHJF-UHFFFAOYSA-N -2 3 447.416 3.996 50 0 IHAAHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000001161500 555662119 /nfs/dbraw/zinc/66/21/19/555662119.db2.gz DZEYSVWUHBJJCT-UHFFFAOYSA-N -2 3 432.523 3.605 50 0 IHAAHL CCOC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101142228 557262022 /nfs/dbraw/zinc/26/20/22/557262022.db2.gz BOJUQTZEHLILDF-SJLPKXTDSA-N -2 3 446.290 3.599 50 0 IHAAHL CCOc1ccc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[n-]c2=S)cc1 ZINC000008573523 569469138 /nfs/dbraw/zinc/46/91/38/569469138.db2.gz JDSWHTFDKDIPCS-HXUWFJFHSA-N -2 3 434.521 3.716 50 0 biogenic IHAAHL O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])c1n[nH]c2ccccc21 ZINC000012535310 527130050 /nfs/dbraw/zinc/13/00/50/527130050.db2.gz DKFXDFUIHFABPF-UHFFFAOYSA-N -2 3 442.884 3.975 50 0 IHAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1 ZINC000000628269 555513464 /nfs/dbraw/zinc/51/34/64/555513464.db2.gz KDLNWEXBRJSVPI-UHFFFAOYSA-N -2 3 432.523 3.687 50 0 IHAAHL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(C(=O)[O-])c3)ccc2C)cc1 ZINC000001196415 555676962 /nfs/dbraw/zinc/67/69/62/555676962.db2.gz XKHGOXOIJGOISL-UHFFFAOYSA-N -2 3 440.477 3.755 50 0 IHAAHL O=C([N-]CCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]CCc1ccccc1 ZINC000002901810 555861030 /nfs/dbraw/zinc/86/10/30/555861030.db2.gz LTYUYVRHQSXJFE-UHFFFAOYSA-N -2 3 446.391 3.610 50 0 IHAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000033253984 556894238 /nfs/dbraw/zinc/89/42/38/556894238.db2.gz PEPCENYNMMODAQ-UHFFFAOYSA-N -2 3 433.574 3.697 50 0 IHAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000033253987 556894300 /nfs/dbraw/zinc/89/43/00/556894300.db2.gz KCCVPRPOCCFWAQ-UHFFFAOYSA-N -2 3 447.601 3.772 50 0 IHAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1OC ZINC000019849007 556930344 /nfs/dbraw/zinc/93/03/44/556930344.db2.gz PRJJDVDTYUCGMX-UHFFFAOYSA-N -2 3 437.294 3.511 50 0 IHAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OC(=O)c2c(F)cccc2F)cc1 ZINC000019973449 556956459 /nfs/dbraw/zinc/95/64/59/556956459.db2.gz WNRVFASDUNRDED-UHFFFAOYSA-N -2 3 440.406 3.838 50 0 IHAAHL CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccccc3OC)C2)c(=O)[n-]c1=S ZINC000101495640 557289035 /nfs/dbraw/zinc/28/90/35/557289035.db2.gz ZLURRQWQQKGBKE-OAHLLOKOSA-N -2 3 430.530 3.508 50 0 IHAAHL Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000245311387 568914469 /nfs/dbraw/zinc/91/44/69/568914469.db2.gz OQASDXQACGOCDP-YPAWHYETSA-N -2 3 428.444 3.744 50 0 IHAAHL CCc1cc(=O)[n-]c(-c2cccc(NC(=O)Cn3c(=S)[n-]nc3-c3cccc(C)c3)c2)n1 ZINC000040151987 569493344 /nfs/dbraw/zinc/49/33/44/569493344.db2.gz CXVYWQWTNOEWIR-UHFFFAOYSA-N -2 3 446.536 3.868 50 0 IHAAHL O=S(=O)([N-]c1cccc(Cl)c1)c1ccc(O)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000016130958 556584908 /nfs/dbraw/zinc/58/49/08/556584908.db2.gz WZZRBXQJFSDIBF-UHFFFAOYSA-N -2 3 438.914 3.647 50 0 IHAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccccc1 ZINC000019534898 556793956 /nfs/dbraw/zinc/79/39/56/556793956.db2.gz AANRBFYENZJEQU-UHFFFAOYSA-N -2 3 448.479 3.959 50 0 IHAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCCCCC3)c(=O)c2c1 ZINC000004647455 556849270 /nfs/dbraw/zinc/84/92/70/556849270.db2.gz GKGAXSSVXPZTGO-UHFFFAOYSA-N -2 3 439.537 3.654 50 0 IHAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N3CCCCCC3)c([O-])c2c1 ZINC000004647455 556849272 /nfs/dbraw/zinc/84/92/72/556849272.db2.gz GKGAXSSVXPZTGO-UHFFFAOYSA-N -2 3 439.537 3.654 50 0 IHAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000019897669 556940599 /nfs/dbraw/zinc/94/05/99/556940599.db2.gz ODHWQEDBLRKJMO-UHFFFAOYSA-N -2 3 438.477 3.875 50 0 IHAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000020131483 556987864 /nfs/dbraw/zinc/98/78/64/556987864.db2.gz YDDCLIJSHIVCRX-UHFFFAOYSA-N -2 3 448.479 3.877 50 0 IHAAHL O=C([O-])C1(CC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CCCCC1 ZINC000009366491 569526302 /nfs/dbraw/zinc/52/63/02/569526302.db2.gz YXMHGZRYNPLCBR-UHFFFAOYSA-N -2 3 434.489 3.990 50 0 IHAAHL