smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000012561038 524647028 /nfs/dbraw/zinc/64/70/28/524647028.db2.gz KIRJQQACVXYCNQ-UHFFFAOYSA-N -2 0 444.440 3.586 50 0 IHAARL O=C([N-]Cc1ccc(C[N-]C(=O)C(Cl)(Cl)Cl)cc1)C(Cl)(Cl)Cl ZINC000001112209 555632316 /nfs/dbraw/zinc/63/23/16/555632316.db2.gz XDXFIHQHQOVBHT-UHFFFAOYSA-N -2 0 426.942 3.659 50 0 IHAARL CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000005528241 556821375 /nfs/dbraw/zinc/82/13/75/556821375.db2.gz FKBKGSILHZSWAK-IQQZFDTGSA-N -2 0 426.490 3.993 50 0 biogenic IHAARL O=C([O-])COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000024072663 557395015 /nfs/dbraw/zinc/39/50/15/557395015.db2.gz DKUSTTDXTWBQAU-VGOFMYFVSA-N -2 0 442.427 3.718 50 0 IHAARL O=C([O-])c1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)ccc1O ZINC000002270689 562926720 /nfs/dbraw/zinc/92/67/20/562926720.db2.gz XJCFWZTVRCXDDA-UHFFFAOYSA-N -2 0 436.449 3.578 50 0 IHAARL O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(F)cc2)cc1 ZINC000025423977 563027519 /nfs/dbraw/zinc/02/75/19/563027519.db2.gz PFXDZDSBUXSGOM-VGOFMYFVSA-N -2 0 440.452 3.977 50 0 IHAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)ccc1OCC(F)(F)F ZINC000023042586 557059502 /nfs/dbraw/zinc/05/95/02/557059502.db2.gz JDCGFHQJMQMUIT-UHFFFAOYSA-N -2 0 439.795 3.789 50 0 IHAARL Cc1ccccc1Oc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000006142756 568845382 /nfs/dbraw/zinc/84/53/82/568845382.db2.gz KPTIDMNZIZKNOD-UHFFFAOYSA-N -2 0 427.434 3.985 50 0 IHAARL CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCCC2)cc1 ZINC000064844032 568971848 /nfs/dbraw/zinc/97/18/48/568971848.db2.gz ZXVHHABRLLHQSB-UHFFFAOYSA-N -2 0 433.530 3.750 50 0 IHAARL CC(C)(C)n1cc([N-]S(=O)(=O)c2cc(Br)c(Cl)c(C(=O)[O-])c2)cn1 ZINC000096011306 569379740 /nfs/dbraw/zinc/37/97/40/569379740.db2.gz LMHPJLPDDUIEQE-UHFFFAOYSA-N -2 0 436.715 3.553 50 0 IHAARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1C ZINC000210979377 569587125 /nfs/dbraw/zinc/58/71/25/569587125.db2.gz PNSLVYZQBRGPIT-UNOMPAQXSA-N -2 0 430.416 3.928 50 0 IHAARL COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1C ZINC000024375904 557325428 /nfs/dbraw/zinc/32/54/28/557325428.db2.gz IUHIFZWPVNNWOU-UHFFFAOYSA-N -2 0 434.695 3.919 50 0 IHAARL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2cc(-c3ccc(Br)s3)[nH]n2)c1 ZINC000170658277 569192501 /nfs/dbraw/zinc/19/25/01/569192501.db2.gz DEDIZLDGODZVMT-UHFFFAOYSA-N -2 0 446.279 3.539 50 0 IHAARL O=C([N-]Cc1cccc(C[N-]C(=O)C(Cl)(Cl)Cl)c1)C(Cl)(Cl)Cl ZINC000001111878 555631978 /nfs/dbraw/zinc/63/19/78/555631978.db2.gz WBZJMWMGLPQIPW-UHFFFAOYSA-N -2 0 426.942 3.659 50 0 IHAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCN(c2ccccc2)CC1 ZINC000032961652 556574972 /nfs/dbraw/zinc/57/49/72/556574972.db2.gz BYZJWPHAZANONL-UHFFFAOYSA-N -2 0 443.550 3.574 50 0 IHAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccn1 ZINC000006177565 568852655 /nfs/dbraw/zinc/85/26/55/568852655.db2.gz BYSRGEMXCPMSJI-UHFFFAOYSA-N -2 0 437.503 3.837 50 0 IHAARL Cc1cc(C)cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(C)Cc2ccccc2)c1 ZINC000064843751 568971875 /nfs/dbraw/zinc/97/18/75/568971875.db2.gz OPGIPHNITBEJHF-UHFFFAOYSA-N -2 0 425.510 3.834 50 0 IHAARL CC(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)c(Cl)c(C(=O)[O-])c2)c1O ZINC000328595983 569317804 /nfs/dbraw/zinc/31/78/04/569317804.db2.gz MICTXMOODAOHMY-UHFFFAOYSA-N -2 0 448.678 3.510 50 0 IHAARL COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)cc2C(=O)[O-])c1 ZINC000033007244 556655871 /nfs/dbraw/zinc/65/58/71/556655871.db2.gz DGQSOJJHGKAOCR-UHFFFAOYSA-N -2 0 434.514 3.583 50 0 IHAARL O=C([O-])Cc1ccc(NC(=O)c2c([O-])c3sccc3n(Cc3ccccc3)c2=O)cc1 ZINC000065215655 569116877 /nfs/dbraw/zinc/11/68/77/569116877.db2.gz UHVJBWZEPBBRQH-UHFFFAOYSA-N -2 0 434.473 3.696 50 0 IHAARL O=C([O-])c1[nH]c2ccc(Br)cc2c1CCCNC(=O)c1ccccc1C(=O)[O-] ZINC000004013132 569458147 /nfs/dbraw/zinc/45/81/47/569458147.db2.gz XBSFCYWLXDNMOM-UHFFFAOYSA-N -2 0 445.269 3.689 50 0 IHAARL CSc1cc(C(=O)c2ccccc2[O-])cn2c(=O)c3c(C)c(C(=O)[O-])sc3nc12 ZINC000016046046 556579849 /nfs/dbraw/zinc/57/98/49/556579849.db2.gz YWTRKAWCBIZLJX-UHFFFAOYSA-N -2 0 426.475 3.574 50 0 IHAARL Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000102767629 557381240 /nfs/dbraw/zinc/38/12/40/557381240.db2.gz JRCAJBKWMVHQDJ-BHDDXSALSA-N -2 0 428.444 3.744 50 0 IHAARL CCOc1ccc2nc(SCC(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)sc2c1 ZINC000002989350 555874972 /nfs/dbraw/zinc/87/49/72/555874972.db2.gz IAYWMZRXAFUTJN-UHFFFAOYSA-N -2 0 432.479 3.822 50 0 IHAARL COc1ccc2c(c1)Oc1cc(OP(=O)([O-])[O-])ccc1[C@@]21OC(=O)c2ccccc21 ZINC000015020131 556488117 /nfs/dbraw/zinc/48/81/17/556488117.db2.gz QWBZNOKUBXSLRE-NRFANRHFSA-N -2 0 426.317 3.735 50 0 in-vitro IHAARL COc1ccc(S(=O)(=O)[N-]c2ccccc2S(=O)(=O)[N-]c2ccccc2)cc1C ZINC000096998224 569402807 /nfs/dbraw/zinc/40/28/07/569402807.db2.gz QMZIDRKKONKZQZ-UHFFFAOYSA-N -2 0 432.523 3.605 50 0 IHAARL CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397235 521375927 /nfs/dbraw/zinc/37/59/27/521375927.db2.gz WLGMNJYBTJRATQ-UHFFFAOYSA-N -2 0 447.463 3.885 50 0 IHAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Br)c2)c(Br)s1 ZINC000032585463 556405083 /nfs/dbraw/zinc/40/50/83/556405083.db2.gz HROKBIMPIVYMJX-UHFFFAOYSA-N -2 0 441.122 3.772 50 0 IHAARL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)N[C@@H](C)c1ccccc1 ZINC000013029151 556441865 /nfs/dbraw/zinc/44/18/65/556441865.db2.gz KKPNRFGAHIFCRM-INIZCTEOSA-N -2 0 438.505 3.985 50 0 IHAARL O=C([O-])[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]c3csc(-c4ccccc4)c3)cc2)C1 ZINC000095459693 569369487 /nfs/dbraw/zinc/36/94/87/569369487.db2.gz WTNKDDBKHDMYNG-OAHLLOKOSA-N -2 0 442.518 3.653 50 0 IHAARL O=C([O-])c1cc2c(c(S(=O)(=O)Nc3cc(Cl)c(Cl)c(C(=O)[O-])c3)c1)CCC2 ZINC000072312994 557334185 /nfs/dbraw/zinc/33/41/85/557334185.db2.gz WTKMVXKAYKEGLO-UHFFFAOYSA-N -2 0 430.265 3.679 50 0 IHAARL CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000012655230 562982894 /nfs/dbraw/zinc/98/28/94/562982894.db2.gz FKBKGSILHZSWAK-ROBAUEJRSA-N -2 0 426.490 3.993 50 0 biogenic IHAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccncc1 ZINC000009353345 569524938 /nfs/dbraw/zinc/52/49/38/569524938.db2.gz MHPQWUVQRWENOZ-UHFFFAOYSA-N -2 0 437.503 3.837 50 0 IHAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2OC(F)(F)F)c1OC ZINC000021759742 521933709 /nfs/dbraw/zinc/93/37/09/521933709.db2.gz SUCDCLSPDWSNRD-BQYQJAHWSA-N -2 0 447.387 3.501 50 0 IHAARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccn(-c3ccc(Cl)cc3Cl)n2)cc1F ZINC000170591519 569140805 /nfs/dbraw/zinc/14/08/05/569140805.db2.gz NTHFNMVVHCYPDR-UHFFFAOYSA-N -2 0 430.244 3.817 50 0 IHAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)ccc2F)cnc1N1CCCCCCC1 ZINC000035397612 526352015 /nfs/dbraw/zinc/35/20/15/526352015.db2.gz RKUQOQAZIKQZHQ-UHFFFAOYSA-N -2 0 425.457 3.629 50 0 IHAARL CC1C=C(N=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000254593009 569155230 /nfs/dbraw/zinc/15/52/30/569155230.db2.gz JPWGHZYDKKABAM-UHFFFAOYSA-N -2 0 430.442 3.602 50 0 IHAARL CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499348 569283313 /nfs/dbraw/zinc/28/33/13/569283313.db2.gz FKBKGSILHZSWAK-KNPSMPPGSA-N -2 0 426.490 3.993 50 0 biogenic IHAARL CCCCN(CC)c1ncc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-] ZINC000035397495 520485159 /nfs/dbraw/zinc/48/51/59/520485159.db2.gz KSBCUCFPDBBWOF-UHFFFAOYSA-N -2 0 441.937 3.869 50 0 IHAARL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cnc(N2CCCCCC2)c(C(=O)[O-])c1 ZINC000035397431 524251173 /nfs/dbraw/zinc/25/11/73/524251173.db2.gz HXFJQHNRCKGGHY-UHFFFAOYSA-N -2 0 439.921 3.623 50 0 IHAARL Cc1ccccc1NC(=O)c1ccc2c(c1)[n-]c([O-])c(S(=O)(=O)c1ccccc1)c2=O ZINC000015962640 525263941 /nfs/dbraw/zinc/26/39/41/525263941.db2.gz AEZINULWUMHDHT-UHFFFAOYSA-N -2 0 434.473 3.627 50 0 IHAARL O=C([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)cc1 ZINC000002407652 555776407 /nfs/dbraw/zinc/77/64/07/555776407.db2.gz HNIJEIYVYMNROW-UHFFFAOYSA-N -2 0 426.479 3.934 50 0 IHAARL CC(C)c1nc(S(=O)(=O)[N-]c2cc([O-])c(Br)cc2Br)c[nH]1 ZINC000225697989 557766091 /nfs/dbraw/zinc/76/60/91/557766091.db2.gz YHTCATPWWSRFEO-UHFFFAOYSA-N -2 0 439.129 3.565 50 0 IHAARL O=C([O-])c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1 ZINC000006023791 562945908 /nfs/dbraw/zinc/94/59/08/562945908.db2.gz JSTUQEZXZUYHTI-UHFFFAOYSA-N -2 0 426.479 3.934 50 0 IHAARL COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2C)cc1 ZINC000013528158 569155574 /nfs/dbraw/zinc/15/55/74/569155574.db2.gz BUWANKARAGHZHF-UHFFFAOYSA-N -2 0 446.550 3.914 50 0 IHAARL O=C([O-])C[C@H](NC(=O)c1cccc([N-]S(=O)(=O)c2cccs2)c1)c1cccs1 ZINC000095356864 569362182 /nfs/dbraw/zinc/36/21/82/569362182.db2.gz QCMDKIXDCZJWMK-AWEZNQCLSA-N -2 0 436.536 3.556 50 0 IHAARL O=C([O-])c1c[nH]c2cc([N-]S(=O)(=O)c3c(F)cc(F)cc3Br)ccc21 ZINC000095957306 569376827 /nfs/dbraw/zinc/37/68/27/569376827.db2.gz GYBSFALDKLHKSO-UHFFFAOYSA-N -2 0 431.214 3.708 50 0 IHAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(Br)ccc2Br)cc1 ZINC000003288886 555914247 /nfs/dbraw/zinc/91/42/47/555914247.db2.gz VFTDAHOGQNHFGU-UHFFFAOYSA-N -2 0 435.093 3.711 50 0 IHAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)[O-] ZINC000020247220 557522639 /nfs/dbraw/zinc/52/26/39/557522639.db2.gz FGUSFVWQNHUXQZ-AEFFLSMTSA-N -2 0 429.270 3.762 50 0 IHAARL O=C([O-])CCCC(=O)NCCCCCCCCCCCCNC(=O)CCCC(=O)[O-] ZINC000004760040 568842045 /nfs/dbraw/zinc/84/20/45/568842045.db2.gz LRXGECPRPVMKPB-UHFFFAOYSA-N -2 0 428.570 3.630 50 0 IHAARL CCc1noc(-c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)n1 ZINC000089295482 568920019 /nfs/dbraw/zinc/92/00/19/568920019.db2.gz WFVSBXQHEMOYLG-UHFFFAOYSA-N -2 0 425.825 3.591 50 0 IHAARL O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]c3csc(-c4ccccc4)c3)cc2)C1 ZINC000095459694 569369483 /nfs/dbraw/zinc/36/94/83/569369483.db2.gz WTNKDDBKHDMYNG-HNNXBMFYSA-N -2 0 442.518 3.653 50 0 IHAARL CCc1ccc(NC(=O)CSc2[n-]c3cc(C(=O)[O-])ccc3c(=O)c2C(=O)OC)cc1 ZINC000009941753 569573987 /nfs/dbraw/zinc/57/39/87/569573987.db2.gz WSFAUMMJDJUKTF-UHFFFAOYSA-N -2 0 440.477 3.718 50 0 IHAARL O=C([O-])c1ccc(-c2nc(-c3ccc(C(=O)[O-])cc3)nc(-c3ccc(C(=O)[O-])cc3)n2)cc1 ZINC000002528579 555785804 /nfs/dbraw/zinc/78/58/04/555785804.db2.gz MSFXUHUYNSYIDR-UHFFFAOYSA-N -3 0 441.399 3.967 50 0 IHAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC[C@H]2CCCCO2)cc1 ZINC000170601026 569142757 /nfs/dbraw/zinc/14/27/57/569142757.db2.gz CAXPXMYXSPBJNM-MRXNPFEDSA-N -2 0 425.890 3.787 50 0 IHAARL CC(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(C)C)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000035112167 519520696 /nfs/dbraw/zinc/52/06/96/519520696.db2.gz AQLYLKBFLMBXCZ-UHFFFAOYSA-N -2 0 426.469 3.863 50 0 IHAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)c(Br)s1 ZINC000032585454 556405059 /nfs/dbraw/zinc/40/50/59/556405059.db2.gz VUMHVOOYJOUEAB-UHFFFAOYSA-N -2 0 441.122 3.772 50 0 IHAARL CCCCCCn1c2ccccc2c([O-])c(C2=Nc3ccccc3S(=O)(=O)[N-]2)c1=O ZINC000100331734 557257960 /nfs/dbraw/zinc/25/79/60/557257960.db2.gz LMUUDOXNBXHDOU-UHFFFAOYSA-N -2 0 425.510 3.658 50 0 IHAARL Cc1cc(S(=O)(=O)[N-]c2cnn(-c3ccccc3)c2C(F)(F)F)sc1C(=O)[O-] ZINC000096005696 569379362 /nfs/dbraw/zinc/37/93/62/569379362.db2.gz SWBJHUYCYAVXFT-UHFFFAOYSA-N -2 0 431.417 3.760 50 0 IHAARL COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(CC(C)C)CC(C)C)cc1 ZINC000064472390 568930071 /nfs/dbraw/zinc/93/00/71/568930071.db2.gz BNYZIKZNAUUUFB-UHFFFAOYSA-N -2 0 435.546 3.708 50 0 IHAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC[C@@H]2CCCCO2)cc1 ZINC000170601025 569142767 /nfs/dbraw/zinc/14/27/67/569142767.db2.gz CAXPXMYXSPBJNM-INIZCTEOSA-N -2 0 425.890 3.787 50 0 IHAARL COCCOc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000012557110 524043302 /nfs/dbraw/zinc/04/33/02/524043302.db2.gz YKBUGIUOQJDAHJ-UHFFFAOYSA-N -2 0 447.431 3.846 50 0 IHAARL CCN(CC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000032971206 556588599 /nfs/dbraw/zinc/58/85/99/556588599.db2.gz ZSMQRRBJAGESGQ-UHFFFAOYSA-N -2 0 433.349 3.856 50 0 IHAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC[C@@H]2CCCCO2)c1 ZINC000170601020 569142738 /nfs/dbraw/zinc/14/27/38/569142738.db2.gz DLENAGDCUFNLNX-INIZCTEOSA-N -2 0 425.890 3.787 50 0 IHAARL O=C([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1O ZINC000002314818 569272320 /nfs/dbraw/zinc/27/23/20/569272320.db2.gz HBRCKKRDKWTFFP-UHFFFAOYSA-N -2 0 436.449 3.578 50 0 IHAARL CCCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397257 520438766 /nfs/dbraw/zinc/43/87/66/520438766.db2.gz NQBVGMGCCFRKIA-UHFFFAOYSA-N -2 0 448.364 3.641 50 0 IHAARL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)N[C@H](C)c1ccccc1 ZINC000013029149 556441815 /nfs/dbraw/zinc/44/18/15/556441815.db2.gz KKPNRFGAHIFCRM-MRXNPFEDSA-N -2 0 438.505 3.985 50 0 IHAARL CCCCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000064843960 568971713 /nfs/dbraw/zinc/97/17/13/568971713.db2.gz SKYFZPSHDFTOST-UHFFFAOYSA-N -2 0 441.937 3.869 50 0 IHAARL Cc1c([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(C(F)(F)F)c2)cnn1-c1ccccc1 ZINC000170690605 569195713 /nfs/dbraw/zinc/19/57/13/569195713.db2.gz VWXIFHIFQPWPHF-UHFFFAOYSA-N -2 0 425.388 3.699 50 0 IHAARL O=C([O-])C[C@@H](NC(=O)c1cccc([N-]S(=O)(=O)c2cccs2)c1)c1cccs1 ZINC000095356865 569362168 /nfs/dbraw/zinc/36/21/68/569362168.db2.gz QCMDKIXDCZJWMK-CQSZACIVSA-N -2 0 436.536 3.556 50 0 IHAARL COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1ccc(F)cc1C(=O)[O-] ZINC000058377811 557812623 /nfs/dbraw/zinc/81/26/23/557812623.db2.gz HJHYGYMZFIUGGI-UHFFFAOYSA-N -2 0 438.658 3.749 50 0 IHAARL Cc1cc([O-])c(CC(Cc2c([O-])cc(C)oc2=O)c2ccc(OC(F)F)cc2)c(=O)o1 ZINC000036633738 569128088 /nfs/dbraw/zinc/12/80/88/569128088.db2.gz GIVMYWCZYFPASL-UHFFFAOYSA-N -2 0 434.391 3.791 50 0 IHAARL O=c1oc2ccccc2c([O-])c1C(c1ccc(O)cc1O)c1c([O-])c2ccccc2oc1=O ZINC000009086640 569500693 /nfs/dbraw/zinc/50/06/93/569500693.db2.gz JLCCZGICVKJHOK-UHFFFAOYSA-N -2 0 444.395 3.902 50 0 IHAARL O=C([O-])COc1cc(-c2ccc(-c3ccccc3)s2)ccc1N(CC(=O)[O-])CC(=O)[O-] ZINC000002511790 555785192 /nfs/dbraw/zinc/78/51/92/555785192.db2.gz PKWCNOOCOJSHQA-UHFFFAOYSA-N -3 0 441.461 3.521 50 0 IHAARL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1Cc1ccccc1 ZINC000013239878 556500704 /nfs/dbraw/zinc/50/07/04/556500704.db2.gz UHIROIXHTXKIGH-UHFFFAOYSA-N -2 0 427.478 3.794 50 0 IHAARL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cnc1N1CCCCCC1 ZINC000064843789 568971828 /nfs/dbraw/zinc/97/18/28/568971828.db2.gz DVTIEDYOYWCIGT-UHFFFAOYSA-N -2 0 439.921 3.623 50 0 IHAARL Cc1ccccc1-c1cc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)n[nH]1 ZINC000170658275 569192519 /nfs/dbraw/zinc/19/25/19/569192519.db2.gz QPUVGNQIRANJMR-UHFFFAOYSA-N -2 0 436.287 3.647 50 0 IHAARL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C(F)(F)F)ccc1-n1cccn1 ZINC000012560459 526236332 /nfs/dbraw/zinc/23/63/32/526236332.db2.gz WIRCMVOONFFBJO-UHFFFAOYSA-N -2 0 425.388 3.699 50 0 IHAARL COc1ccc2c(c1)Oc1cc(OP(=O)([O-])[O-])ccc1[C@]21OC(=O)c2ccccc21 ZINC000015020133 556488209 /nfs/dbraw/zinc/48/82/09/556488209.db2.gz QWBZNOKUBXSLRE-OAQYLSRUSA-N -2 0 426.317 3.735 50 0 in-vitro IHAARL Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CC3(C(=O)[O-])CCCCCC3)cc2)no1 ZINC000013253757 556501163 /nfs/dbraw/zinc/50/11/63/556501163.db2.gz PQJHBEAJERMVOA-UHFFFAOYSA-N -2 0 435.502 3.538 50 0 IHAARL COc1cc(Cl)c(C)cc1[N-]S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1 ZINC000028913863 557725896 /nfs/dbraw/zinc/72/58/96/557725896.db2.gz GFFXWPSNCILTRU-UHFFFAOYSA-N -2 0 434.695 3.919 50 0 IHAARL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2-n2cccn2)cc1 ZINC000012560455 527601244 /nfs/dbraw/zinc/60/12/44/527601244.db2.gz PMMIZSLCZZEUAY-UHFFFAOYSA-N -2 0 439.415 3.709 50 0 IHAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2cn3ccsc3n2)cc1 ZINC000016154395 556585836 /nfs/dbraw/zinc/58/58/36/556585836.db2.gz STAKRZSDAONNMU-UHFFFAOYSA-N -2 0 429.479 3.570 50 0 IHAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccnc1 ZINC000017921358 557128980 /nfs/dbraw/zinc/12/89/80/557128980.db2.gz LCXPEWJCEJEHLW-UHFFFAOYSA-N -2 0 437.503 3.837 50 0 IHAARL O=C([O-])c1ccc(Br)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000003876943 557139599 /nfs/dbraw/zinc/13/95/99/557139599.db2.gz XYXOXFVIYMPVME-UHFFFAOYSA-N -2 0 435.093 3.711 50 0 IHAARL CCCCN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000035479662 520438695 /nfs/dbraw/zinc/43/86/95/520438695.db2.gz BXCMHWASMWAEFL-UHFFFAOYSA-N -2 0 442.335 3.579 50 0 IHAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)s1 ZINC000024070410 557135086 /nfs/dbraw/zinc/13/50/86/557135086.db2.gz YDLIHICCRBSNEY-UHFFFAOYSA-N -2 0 426.516 3.797 50 0 IHAARL Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000102767631 557381248 /nfs/dbraw/zinc/38/12/48/557381248.db2.gz JRCAJBKWMVHQDJ-YPAWHYETSA-N -2 0 428.444 3.744 50 0 IHAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](CC(=O)c1ccc(Br)cc1)C(=O)[O-] ZINC000020247224 557522629 /nfs/dbraw/zinc/52/26/29/557522629.db2.gz FGUSFVWQNHUXQZ-WMZOPIPTSA-N -2 0 429.270 3.762 50 0 IHAARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000105037765 569587018 /nfs/dbraw/zinc/58/70/18/569587018.db2.gz ZLOKXVIDHXNMJU-UNOMPAQXSA-N -2 0 430.416 3.928 50 0 IHAARL COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)[O-])c2)ccc1C ZINC000000797231 555558332 /nfs/dbraw/zinc/55/83/32/555558332.db2.gz BUEFROLRWJKQPD-UHFFFAOYSA-N -2 0 440.477 3.755 50 0 IHAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3nc(C)sc3c2)c1OC ZINC000006143036 562946350 /nfs/dbraw/zinc/94/63/50/562946350.db2.gz WGDZQYOLOAWVTA-QPJJXVBHSA-N -2 0 434.495 3.521 50 0 IHAARL Cc1cc(S(=O)(=O)[N-]c2cc(Br)cc(C(=O)[O-])c2N)sc1Cl ZINC000253630095 569284396 /nfs/dbraw/zinc/28/43/96/569284396.db2.gz BDPLIAWNKDOYIM-UHFFFAOYSA-N -2 0 425.713 3.554 50 0 IHAARL CCCN(CCC)c1ncc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-] ZINC000035397385 521651338 /nfs/dbraw/zinc/65/13/38/521651338.db2.gz OGHSLPKIQOOIQX-UHFFFAOYSA-N -2 0 441.937 3.869 50 0 IHAARL COc1ccc(Br)c(C(=O)[O-])c1[N-]S(=O)(=O)c1cccc(Cl)c1C ZINC000072301094 557221134 /nfs/dbraw/zinc/22/11/34/557221134.db2.gz XBSHSGYTGQQPNO-UHFFFAOYSA-N -2 0 434.695 3.919 50 0 IHAARL CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)C1 ZINC000009317488 556280424 /nfs/dbraw/zinc/28/04/24/556280424.db2.gz VKTSVWOGJRPLQK-MHWRWJLKSA-N -2 0 448.475 3.781 50 0 IHAARL O=C([O-])c1ccc(NC(=O)NCCCCCCNC(=O)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000013777551 556307888 /nfs/dbraw/zinc/30/78/88/556307888.db2.gz LBNCTJIDEVCCAA-UHFFFAOYSA-N -2 0 442.472 3.587 50 0 IHAARL COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)c1 ZINC000032962174 556580296 /nfs/dbraw/zinc/58/02/96/556580296.db2.gz OCERLAWQCRLRAD-UHFFFAOYSA-N -2 0 448.541 3.973 50 0 IHAARL CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000032962203 556580691 /nfs/dbraw/zinc/58/06/91/556580691.db2.gz BDUKGILGVNFVFR-UHFFFAOYSA-N -2 0 433.349 3.856 50 0 IHAARL CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499349 569283287 /nfs/dbraw/zinc/28/32/87/569283287.db2.gz FKBKGSILHZSWAK-KTGOOZEISA-N -2 0 426.490 3.993 50 0 biogenic IHAARL CC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000002660478 569415978 /nfs/dbraw/zinc/41/59/78/569415978.db2.gz MRMUHTWNFMLREV-UHFFFAOYSA-N -2 0 448.497 3.630 50 0 IHAARL CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-] ZINC000035397230 521375946 /nfs/dbraw/zinc/37/59/46/521375946.db2.gz FZDNDSDTPIWKRL-UHFFFAOYSA-N -2 0 429.473 3.746 50 0 IHAARL Cc1cc([O-])c(CC(Cc2c([O-])cc(C)oc2=O)c2ccc(Br)cc2)c(=O)o1 ZINC000016756416 556639252 /nfs/dbraw/zinc/63/92/52/556639252.db2.gz HFVTZSYSQDPIER-UHFFFAOYSA-N -2 0 447.281 3.953 50 0 IHAARL CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000032971080 521669375 /nfs/dbraw/zinc/66/93/75/521669375.db2.gz GJXKJUUOESSXSN-UHFFFAOYSA-N -2 0 448.570 3.798 50 0 IHAARL COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1SC ZINC000013278940 556501329 /nfs/dbraw/zinc/50/13/29/556501329.db2.gz BVGUQOCVDIJYIV-UHFFFAOYSA-N -2 0 432.317 3.679 50 0 IHAARL O=C([O-])c1ccccc1-c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000000665249 568740097 /nfs/dbraw/zinc/74/00/97/568740097.db2.gz MFYTZUHJUPEELC-BOPFTXTBSA-N -2 0 436.807 3.965 50 0 IHAARL CCCCN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000064843602 568971502 /nfs/dbraw/zinc/97/15/02/568971502.db2.gz CZRISSVCCOMRKF-UHFFFAOYSA-N -2 0 448.364 3.641 50 0 IHAARL Cc1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)o2)cc1C(=O)[O-] ZINC000210977310 569587081 /nfs/dbraw/zinc/58/70/81/569587081.db2.gz FKAKXBHRGMNFJR-WJDWOHSUSA-N -2 0 434.379 3.759 50 0 IHAARL O=C([O-])c1ccc(N2CCCC2)c([N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000032971156 556589020 /nfs/dbraw/zinc/58/90/20/556589020.db2.gz VXZLVVXYBHMDAA-UHFFFAOYSA-N -2 0 431.333 3.610 50 0 IHAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1c(-c2cccs2)nc2cc(C)ccn21 ZINC000023409411 557090970 /nfs/dbraw/zinc/09/09/70/557090970.db2.gz PCLKJRKWQOKGBN-UHFFFAOYSA-N -2 0 443.506 3.879 50 0 IHAARL O=C([O-])CCCC(=O)Nc1ccc(Oc2ccc(NC(=O)CCCC(=O)[O-])cc2)cc1 ZINC000013576943 569155952 /nfs/dbraw/zinc/15/59/52/569155952.db2.gz HXUQPNVVKIJBQO-UHFFFAOYSA-N -2 0 428.441 3.866 50 0 IHAARL Cc1cc(NS(=O)(=O)c2cc(Br)c(Cl)c(C(=O)[O-])c2)ccc1C(=O)[O-] ZINC000096011307 569379754 /nfs/dbraw/zinc/37/97/54/569379754.db2.gz WDDFZTDTQVTSCV-UHFFFAOYSA-N -2 0 448.678 3.608 50 0 IHAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1OC ZINC000012557297 521935581 /nfs/dbraw/zinc/93/55/81/521935581.db2.gz YHRMGCSGMWYPBM-VOTSOKGWSA-N -2 0 431.388 3.621 50 0 IHAARL COc1cc(OC)c([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(C(=O)[O-])c1 ZINC000058245928 556775219 /nfs/dbraw/zinc/77/52/19/556775219.db2.gz WKHWGKTWVBVIKB-UHFFFAOYSA-N -2 0 439.795 3.875 50 0 IHAARL COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1C ZINC000024249932 557322477 /nfs/dbraw/zinc/32/24/77/557322477.db2.gz QNOFJGUQXXDOSD-UHFFFAOYSA-N -2 0 434.695 3.919 50 0 IHAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC[C@H]2CCCCO2)c1 ZINC000170601021 569142747 /nfs/dbraw/zinc/14/27/47/569142747.db2.gz DLENAGDCUFNLNX-MRXNPFEDSA-N -2 0 425.890 3.787 50 0 IHAARL COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1ccc(C)cc1C(=O)[O-] ZINC000069376989 569503423 /nfs/dbraw/zinc/50/34/23/569503423.db2.gz VYEBUOCCRKMLDZ-UHFFFAOYSA-N -2 0 434.695 3.919 50 0 IHAARL CC(C)CN(CC(C)C)c1ncc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397526 519713763 /nfs/dbraw/zinc/71/37/63/519713763.db2.gz CGQYBFOWEYMAHD-UHFFFAOYSA-N -2 0 441.500 3.977 50 0 IHAARL CN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397355 523355472 /nfs/dbraw/zinc/35/54/72/523355472.db2.gz OAEXDNVHUYJSCM-UHFFFAOYSA-N -2 0 437.930 3.932 50 0 IHAARL CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)C1 ZINC000033499188 557336551 /nfs/dbraw/zinc/33/65/51/557336551.db2.gz VKTSVWOGJRPLQK-YBEGLDIGSA-N -2 0 448.475 3.781 50 0 IHAARL CCCCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000064843956 568971785 /nfs/dbraw/zinc/97/17/85/568971785.db2.gz FDYFTVXPRWVLMC-UHFFFAOYSA-N -2 0 441.937 3.869 50 0 IHAARL