smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[n-]n5)cc43)cc2)cc1 ZINC000040950448 205075495 /nfs/dbraw/zinc/07/54/95/205075495.db2.gz NVHFCFINJLHLKY-UHFFFAOYSA-N -1 1 389.415 5.075 1 0 GKAFMM C[C@@H](CCc1ccc(F)cc1)c1cc([O-])c2c(c1)oc(=O)c1c2C[C@H](C)CC1 ZINC000169344023 205829767 /nfs/dbraw/zinc/82/97/67/205829767.db2.gz TYKWLJMJXQEIDO-CABCVRRESA-N -1 1 380.459 5.499 1 0 GKAFMM CCc1c(=O)[n-]c(=S)n(COCC2CCCCC2)c1Sc1ccccc1 ZINC000013775984 206296628 /nfs/dbraw/zinc/29/66/28/206296628.db2.gz RCGCEULDUYAHNS-UHFFFAOYSA-N -1 1 390.574 5.174 1 0 GKAFMM CCCCCCC(C)(C)c1cc([O-])c2cc(Cc3ccccc3)c(=O)oc2c1 ZINC000095578120 211278997 /nfs/dbraw/zinc/27/89/97/211278997.db2.gz ZDCIQHUTWQLKJP-UHFFFAOYSA-N -1 1 378.512 6.337 1 0 GKAFMM CC[N-]C(=S)Oc1ccc(OCCn2c3ccccc3c3ccccc32)cc1 ZINC000084633182 211171917 /nfs/dbraw/zinc/17/19/17/211171917.db2.gz VNZWBXOLOATBSV-UHFFFAOYSA-N -1 1 390.508 5.147 1 0 GKAFMM O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1S(=O)(=O)c1cc(Cl)ccc1[N-]2 ZINC000100796288 208381015 /nfs/dbraw/zinc/38/10/15/208381015.db2.gz IZEWSPPRYDETGE-NSHDSACASA-N -1 1 394.279 5.200 1 0 GKAFMM O=C([O-])C[C@@H](Cc1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc(Cl)cc1 ZINC000072118573 222206925 /nfs/dbraw/zinc/20/69/25/222206925.db2.gz QKUWNSYQRZWBGF-LLVKDONJSA-N -1 1 382.769 5.036 1 0 GKAFMM O=C([O-])C[C@@H](Cc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)c(Cl)c1 ZINC000072118944 222207303 /nfs/dbraw/zinc/20/73/03/222207303.db2.gz CWATUWDPAQVYMV-SNVBAGLBSA-N -1 1 383.662 5.324 1 0 GKAFMM O=c1oc2c(c([O-])c1[C@@H](c1ccccc1)C1CC1)CCCCCC[C@H]2CC1CC1 ZINC000100712918 581101583 /nfs/dbraw/zinc/10/15/83/581101583.db2.gz URMURVHVCIHPEL-UNMCSNQZSA-N -1 1 392.539 6.278 1 0 GKAFMM Cc1ccccc1Oc1cccc(-c2c([O-])[nH]c3cc(Cl)ccc3c2=O)c1 ZINC000013775721 210090802 /nfs/dbraw/zinc/09/08/02/210090802.db2.gz BIALRNIZLCYJJP-UHFFFAOYSA-N -1 1 377.827 5.655 1 0 GKAFMM CC(C)C[C@@H](SCc1ccccc1)c1c([O-])cc(-c2ccccc2)oc1=O ZINC000013740574 210087385 /nfs/dbraw/zinc/08/73/85/210087385.db2.gz PIVCSFQAABPVOR-OAQYLSRUSA-N -1 1 380.509 6.033 1 0 GKAFMM CC(C)=CCc1cc2c(cc1[O-])OC[C@H](c1ccc(O)c(CC=C(C)C)c1)C2=O ZINC000013485413 291145366 /nfs/dbraw/zinc/14/53/66/291145366.db2.gz LOEGFVXNCOSCCY-OAQYLSRUSA-N -1 1 392.495 5.474 1 0 biogenic,in-vitro GKAFMM CC(C)=CCc1cc2c(c(CC=C(C)C)c1[O-])O[C@@H](c1ccc(O)cc1)CC2=O ZINC000013485407 291145370 /nfs/dbraw/zinc/14/53/70/291145370.db2.gz MLXUEMGNSDHQTJ-HSZRJFAPSA-N -1 1 392.495 5.822 1 0 biogenic,in-vitro GKAFMM CC/C=C(\C)Cc1c([O-])cc(OCC)c2c1O[C@@H](c1ccc(O)cc1)CC2=O ZINC000085644905 291145696 /nfs/dbraw/zinc/14/56/96/291145696.db2.gz JDLXYLOPJPTBHP-AUNDYOGISA-N -1 1 382.456 5.102 1 0 biogenic,in-vitro GKAFMM CC(C)=CCc1cc2c(c(CC=C(C)C)c1[O-])O[C@H](c1ccc(O)cc1)CC2=O ZINC000013485406 209193977 /nfs/dbraw/zinc/19/39/77/209193977.db2.gz MLXUEMGNSDHQTJ-QHCPKHFHSA-N -1 1 392.495 5.822 1 0 GKAFMM COc1ccc2cc([O-])c(C(=O)Nc3nc4c(cccc4Cl)s3)cc2c1 ZINC000000588024 212163391 /nfs/dbraw/zinc/16/33/91/212163391.db2.gz HSJLIVRPUWALLP-UHFFFAOYSA-N -1 1 384.844 5.069 1 0 GKAFMM O=c1[n-]c(-c2c(F)cccc2Cl)nc2c3cc(Br)ccc3oc21 ZINC000084668519 205396851 /nfs/dbraw/zinc/39/68/51/205396851.db2.gz ZZXFFCMCDXONOF-UHFFFAOYSA-N -1 1 393.599 5.304 1 0 GKAFMM CC1=C[C@H](c2c([O-])cc(O)c(C(=O)CCc3ccccc3)c2O)[C@@H](C(C)C)CC1 ZINC000001607665 206260644 /nfs/dbraw/zinc/26/06/44/206260644.db2.gz GHISAUFWVUOBIR-MOPGFXCFSA-N -1 1 394.511 5.715 1 0 GKAFMM O=S(=O)([N-]c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccccc1 ZINC000001575414 206385429 /nfs/dbraw/zinc/38/54/29/206385429.db2.gz WQKPRWBYNOIBTL-UHFFFAOYSA-N -1 1 389.929 5.433 1 0 in-vivo GKAFMM O=c1[nH][n-]c2c1[C@@H](c1ccc(Br)cc1)CC(c1ccc(F)cc1)=C2 ZINC000096929736 211351785 /nfs/dbraw/zinc/35/17/85/211351785.db2.gz UGTAKHAPZRYHPR-MRXNPFEDSA-N -1 1 385.236 5.093 1 0 GKAFMM CCCCCCC(C)(C)c1cc([O-])c2cc(Cc3ccccc3O)c(=O)oc2c1 ZINC000095573301 211279049 /nfs/dbraw/zinc/27/90/49/211279049.db2.gz XBZIGRIVQPZHKB-UHFFFAOYSA-N -1 1 394.511 6.043 1 0 GKAFMM Cc1cccc(Cl)c1-c1nc2c([n-]1)c(=O)[nH]c1cc(-c3ccccc3)ccc21 ZINC000096270713 208300882 /nfs/dbraw/zinc/30/08/82/208300882.db2.gz QEECLILKOYZESR-UHFFFAOYSA-N -1 1 385.854 5.700 1 0 GKAFMM Cc1cccc(Cl)c1-c1nc2c([n-]1)c1ccc(-c3ccccc3)cc1[nH]c2=O ZINC000096270713 208300889 /nfs/dbraw/zinc/30/08/89/208300889.db2.gz QEECLILKOYZESR-UHFFFAOYSA-N -1 1 385.854 5.700 1 0 GKAFMM O=c1[nH][n-]c2c1[C@H](c1ccc(Br)cc1)CC(c1ccc(F)cc1)=C2 ZINC000096929735 208329252 /nfs/dbraw/zinc/32/92/52/208329252.db2.gz UGTAKHAPZRYHPR-INIZCTEOSA-N -1 1 385.236 5.093 1 0 GKAFMM O=C(Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12)c1cccs1 ZINC000013661154 221279333 /nfs/dbraw/zinc/27/93/33/221279333.db2.gz HYULRUZIPDKWDT-UHFFFAOYSA-N -1 1 397.839 5.133 3 0 GKAFMM C/C(=C\CC[C@@]1(C)Oc2c(c(=O)oc3cc([O-])ccc23)[C@@H]1C)Cc1cc(C)co1 ZINC000013460810 291142491 /nfs/dbraw/zinc/14/24/91/291142491.db2.gz WGLXQMFPKGJETO-QXRQFWPZSA-N -1 1 394.467 5.624 1 0 biogenic,in-vitro GKAFMM CC(C)=CCc1cc([C@H]2CC(=O)c3ccc([O-])cc3O2)cc(CC=C(C)C)c1C ZINC000095908883 291145377 /nfs/dbraw/zinc/14/53/77/291145377.db2.gz NTHAXNMCJQHGMF-RUZDIDTESA-N -1 1 390.523 6.425 1 0 biogenic,in-vitro GKAFMM CC1=C[C@H](c2c([O-])cc(O)c(C(=O)CCc3ccccc3)c2O)[C@H](C(C)C)CC1 ZINC000001607666 212250680 /nfs/dbraw/zinc/25/06/80/212250680.db2.gz GHISAUFWVUOBIR-OALUTQOASA-N -1 1 394.511 5.715 1 0 GKAFMM COc1cccc([C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2CCCC=C2c2ccccc2)c1 ZINC000036381926 205015307 /nfs/dbraw/zinc/01/53/07/205015307.db2.gz BTEDBYATUHBXER-WOJBJXKFSA-N -1 1 389.417 5.299 3 0 GKAFMM CN1CCn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2C1 ZINC000040409642 205065644 /nfs/dbraw/zinc/06/56/44/205065644.db2.gz LQKDAXFPMVYPHG-UHFFFAOYSA-N -1 1 388.511 5.500 1 0 GKAFMM CN(C)Cc1nc(=O)c2sc3ccc(-c4ccc(Cl)c(F)c4)cc3c2[n-]1 ZINC000045289062 205093711 /nfs/dbraw/zinc/09/37/11/205093711.db2.gz OFVISGBWWVXCGV-UHFFFAOYSA-N -1 1 387.867 5.071 1 0 GKAFMM O=C([O-])C[C@H](Cc1nc2ccc(-c3ccccc3)cc2[nH]1)c1ccc(Cl)cc1 ZINC000072116216 205305870 /nfs/dbraw/zinc/30/58/70/205305870.db2.gz HLOAXXBKQYVSEQ-SFHVURJKSA-N -1 1 390.870 5.684 1 0 GKAFMM O=c1oc(-c2ccccc2)cc([O-])c1[C@H](Sc1ccccc1)c1ccccc1 ZINC000100993118 211394727 /nfs/dbraw/zinc/39/47/27/211394727.db2.gz BYKCWTOTYWVLCN-HSZRJFAPSA-N -1 1 386.472 5.894 1 0 GKAFMM O=c1[nH]c2cc(-c3ccccc3)ccc2c2nc(-c3c(F)cccc3Cl)[n-]c21 ZINC000096270704 211327585 /nfs/dbraw/zinc/32/75/85/211327585.db2.gz VTGCIWWYBFGGNJ-UHFFFAOYSA-N -1 1 389.817 5.531 1 0 in-vitro GKAFMM COc1cccc(-c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)c1 ZINC000082150116 211162190 /nfs/dbraw/zinc/16/21/90/211162190.db2.gz IZTGCWUVEIKBPB-UHFFFAOYSA-N -1 1 389.476 5.316 1 0 GKAFMM CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(=O)oc3cc([O-])ccc23)[C@H]1C ZINC000015120162 207047488 /nfs/dbraw/zinc/04/74/88/207047488.db2.gz OLRXRLGFFNYRIM-AIVCJUMWSA-N -1 1 382.500 6.226 1 0 biogenic,in-vitro GKAFMM CCCCCCC(=O)c1ccc([O-])c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 ZINC000026187950 207310815 /nfs/dbraw/zinc/31/08/15/207310815.db2.gz RCMOGCMADDNZFP-UHFFFAOYSA-N -1 1 390.405 6.107 1 0 GKAFMM Cc1c(Cc2c(Cl)cccc2Cl)nc(Sc2ccccc2)[n-]c1=O ZINC000034820520 207477397 /nfs/dbraw/zinc/47/73/97/207477397.db2.gz QUNMWJOAPIBMTQ-UHFFFAOYSA-N -1 1 377.296 5.127 1 0 GKAFMM [O-]c1ccc(Cl)cc1C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095594747 208236147 /nfs/dbraw/zinc/23/61/47/208236147.db2.gz XGWROEAAAQTUEY-UHFFFAOYSA-N -1 1 399.743 5.871 1 0 GKAFMM COCC[C@@H]1CCCCCc2c([O-])c([C@@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712897 208379784 /nfs/dbraw/zinc/37/97/84/208379784.db2.gz PWRKJCNAIMTCSX-ICSRJNTNSA-N -1 1 382.500 5.124 1 0 GKAFMM O=C([O-])C[C@@H](Cc1nc2cc(Cl)cc(Cl)c2[nH]1)c1ccc(Cl)cc1 ZINC000072116820 222207385 /nfs/dbraw/zinc/20/73/85/222207385.db2.gz WMLLAHSMFYNLLO-SNVBAGLBSA-N -1 1 383.662 5.324 1 0 GKAFMM O=c1oc2c(c([O-])c1[C@H](c1ccccc1)C1CC1)CCCCCC[C@H]2CC1CC1 ZINC000100712916 581101469 /nfs/dbraw/zinc/10/14/69/581101469.db2.gz URMURVHVCIHPEL-RBBKRZOGSA-N -1 1 392.539 6.278 1 0 GKAFMM O=c1oc2c(c([O-])c1[C@@H](c1ccccc1)C1CC1)CCCCC[C@H]2CC1CC1 ZINC000100712792 581101555 /nfs/dbraw/zinc/10/15/55/581101555.db2.gz HZGWDBYGMJPEJV-FPOVZHCZSA-N -1 1 378.512 5.888 1 0 GKAFMM O=c1c2ccc(Cl)cc2[nH]c([O-])c1-c1ccc2c(c1)Oc1ccccc1O2 ZINC000013775733 210090166 /nfs/dbraw/zinc/09/01/66/210090166.db2.gz KGHHUGWGBOJCJK-UHFFFAOYSA-N -1 1 377.783 5.452 1 0 GKAFMM Cc1cc(C)c(NC(=O)c2ccc3nc([N-]c4cnccn4)sc3c2)c(C)c1 ZINC000013536522 210065876 /nfs/dbraw/zinc/06/58/76/210065876.db2.gz TWUJKXGNPROXAC-UHFFFAOYSA-N -1 1 389.484 5.007 1 0 GKAFMM CC(C)=CCc1cc([C@H]2CC(=O)c3ccc([O-])cc3O2)cc2c1OC(C)(C)C=C2 ZINC000013303789 210056673 /nfs/dbraw/zinc/05/66/73/210056673.db2.gz BWSXMPVDLMJKKY-JOCHJYFZSA-N -1 1 390.479 5.792 1 0 GKAFMM CC(C)C[C@H]1CCCCCCc2c(=O)c([C@@H](c3ccccc3)C3CC3)c([O-])oc21 ZINC000100712742 211388583 /nfs/dbraw/zinc/38/85/83/211388583.db2.gz INJRNRDIGXFCBA-IRLDBZIGSA-N -1 1 394.555 6.524 1 0 GKAFMM CC(C)C[C@H]1CCCCCCc2c([O-])c([C@@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712742 211388588 /nfs/dbraw/zinc/38/85/88/211388588.db2.gz INJRNRDIGXFCBA-IRLDBZIGSA-N -1 1 394.555 6.524 1 0 GKAFMM O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1[O-] ZINC000095594987 211281084 /nfs/dbraw/zinc/28/10/84/211281084.db2.gz URKZIEXMAZOOFU-UHFFFAOYSA-N -1 1 397.702 5.013 1 0 GKAFMM O=C1[N-]C(=S)SC1=Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1 ZINC000028703296 207346917 /nfs/dbraw/zinc/34/69/17/207346917.db2.gz BUXNZDUITNMSHI-VGOFMYFVSA-N -1 1 382.293 6.115 1 0 GKAFMM [O-]c1cc(O)c(-c2n[nH]cc2-c2ccc(-c3ccc(F)cc3)cc2)cc1Cl ZINC000028462997 207342004 /nfs/dbraw/zinc/34/20/04/207342004.db2.gz VVWDLGJMLGXNMN-UHFFFAOYSA-N -1 1 380.806 5.614 1 0 GKAFMM O=c1[nH][n-]c2c1[C@H](CCc1cccc(Cl)c1)O[C@H](CCc1ccccc1)C2 ZINC000095566421 208234807 /nfs/dbraw/zinc/23/48/07/208234807.db2.gz BVPTZRVZOCAECR-QUCCMNQESA-N -1 1 382.891 5.017 3 0 GKAFMM O=c1[nH]c2cc(CCc3ccccc3)ccc2c2nc(-c3ccccc3Cl)[n-]c21 ZINC000096270719 208299480 /nfs/dbraw/zinc/29/94/80/208299480.db2.gz ZSFXNHSRMWAYAN-UHFFFAOYSA-N -1 1 399.881 5.510 1 0 GKAFMM CCCCOc1cc2oc(-c3ccccc3)cc(O)c-2c(=O)c1OCCCC ZINC000013584609 221276058 /nfs/dbraw/zinc/27/60/58/221276058.db2.gz ZJVKRARKTOPODH-UHFFFAOYSA-N -1 1 382.456 5.523 1 0 GKAFMM CCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1OCCCC ZINC000013584609 221276061 /nfs/dbraw/zinc/27/60/61/221276061.db2.gz ZJVKRARKTOPODH-UHFFFAOYSA-N -1 1 382.456 5.523 1 0 GKAFMM O=c1oc2c(c([O-])c1[C@H](c1ccccc1)C1CC1)CCCCC[C@H]2CC1CC1 ZINC000100712790 581101499 /nfs/dbraw/zinc/10/14/99/581101499.db2.gz HZGWDBYGMJPEJV-PZJWPPBQSA-N -1 1 378.512 5.888 1 0 GKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])cc3O2)cc2c1OC(C)(C)CC2 ZINC000095486082 291144906 /nfs/dbraw/zinc/14/49/06/291144906.db2.gz BGTQNUQZNHMBOI-QFIPXVFZSA-N -1 1 392.495 5.711 1 0 biogenic,in-vitro GKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc(C=C(C)C)c1O ZINC000095486050 291144908 /nfs/dbraw/zinc/14/49/08/291144908.db2.gz RWBIMNRTBUOEGI-NRFANRHFSA-N -1 1 394.467 5.442 1 0 biogenic,in-vitro GKAFMM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1 ZINC000002468054 209366743 /nfs/dbraw/zinc/36/67/43/209366743.db2.gz GMWSTABFRAUBSA-UHFFFAOYSA-N -1 1 391.496 5.154 1 0 GKAFMM CC(C)=CCc1c([O-])ccc2c1O[C@H](c1ccc3c(c1)C=CC(C)(C)O3)CC2=O ZINC000015205970 209193023 /nfs/dbraw/zinc/19/30/23/209193023.db2.gz VSUQUSVBOASRIA-QHCPKHFHSA-N -1 1 390.479 5.792 1 0 GKAFMM O=c1oc(-c2ccccc2)cc([O-])c1[C@H](SC1CCCCC1)c1ccccc1 ZINC000101368332 211398419 /nfs/dbraw/zinc/39/84/19/211398419.db2.gz OYVHBONMEZFWCC-HSZRJFAPSA-N -1 1 392.520 6.168 1 0 GKAFMM O=c1c2c(oc([O-])c1C(C1CC1)C1CC1)[C@H](Cc1ccccc1)CCCCCC2 ZINC000100712875 211391262 /nfs/dbraw/zinc/39/12/62/211391262.db2.gz VABWXOYBBPABBF-FQEVSTJZSA-N -1 1 392.539 6.082 1 0 GKAFMM O=c1oc2c(c([O-])c1C(C1CC1)C1CC1)CCCCCC[C@H]2Cc1ccccc1 ZINC000100712875 211391265 /nfs/dbraw/zinc/39/12/65/211391265.db2.gz VABWXOYBBPABBF-FQEVSTJZSA-N -1 1 392.539 6.082 1 0 GKAFMM O=C1[N-]C(=S)SC1=Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1 ZINC000028703298 207346896 /nfs/dbraw/zinc/34/68/96/207346896.db2.gz JXJFQEUNYRUYCA-LHHJGKSTSA-N -1 1 382.293 6.115 1 0 GKAFMM CCC[C@H]1CCCCCCc2c(=O)c([C@@H](c3ccccc3)C3CC3)c([O-])oc21 ZINC000100712867 208378765 /nfs/dbraw/zinc/37/87/65/208378765.db2.gz QJNDYLJONRXWLQ-FPOVZHCZSA-N -1 1 380.528 6.278 1 0 GKAFMM CCC[C@H]1CCCCCCc2c([O-])c([C@@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712867 208378771 /nfs/dbraw/zinc/37/87/71/208378771.db2.gz QJNDYLJONRXWLQ-FPOVZHCZSA-N -1 1 380.528 6.278 1 0 GKAFMM CC(C)C[C@H](SCc1ccccc1)c1c([O-])cc(-c2ccccc2)oc1=O ZINC000013740575 210088120 /nfs/dbraw/zinc/08/81/20/210088120.db2.gz PIVCSFQAABPVOR-NRFANRHFSA-N -1 1 380.509 6.033 1 0 GKAFMM C/C(=C\CC[C@@]1(C)Oc2c(c(=O)oc3cc([O-])ccc23)[C@H]1C)Cc1cc(C)co1 ZINC000013460806 291142493 /nfs/dbraw/zinc/14/24/93/291142493.db2.gz WGLXQMFPKGJETO-ZIORBPPUSA-N -1 1 394.467 5.624 1 0 biogenic,in-vitro GKAFMM CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(=O)oc3cc([O-])ccc23)[C@@H]1C ZINC000015120163 291144492 /nfs/dbraw/zinc/14/44/92/291144492.db2.gz OLRXRLGFFNYRIM-QOAKVELXSA-N -1 1 382.500 6.226 1 0 biogenic,in-vitro GKAFMM CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 ZINC000013485409 291144514 /nfs/dbraw/zinc/14/45/14/291144514.db2.gz UXCSTUMJYCXTOV-NRFANRHFSA-N -1 1 392.495 5.822 1 0 biogenic,in-vitro GKAFMM S=c1[n-]nc(Cc2ccc(-c3ccccc3)cc2)n1CCCc1ccccc1 ZINC000064503533 205190497 /nfs/dbraw/zinc/19/04/97/205190497.db2.gz HYRJULUSUTZEHV-UHFFFAOYSA-N -1 1 385.536 5.831 1 0 GKAFMM CCC[C@@H]1CCCCCCc2c(=O)c([C@@H](c3ccccc3)C3CC3)c([O-])oc21 ZINC000100712865 211390008 /nfs/dbraw/zinc/39/00/08/211390008.db2.gz QJNDYLJONRXWLQ-CTNGQTDRSA-N -1 1 380.528 6.278 1 0 GKAFMM CCC[C@@H]1CCCCCCc2c([O-])c([C@@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712865 211390010 /nfs/dbraw/zinc/39/00/10/211390010.db2.gz QJNDYLJONRXWLQ-CTNGQTDRSA-N -1 1 380.528 6.278 1 0 GKAFMM CCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc32)c(=O)[n-]c1=S ZINC000040423544 207600346 /nfs/dbraw/zinc/60/03/46/207600346.db2.gz STOIOCJTMHXRIR-UHFFFAOYSA-N -1 1 388.492 5.042 1 0 GKAFMM COc1ccc2cc(S(=O)(=O)[N-]c3ccc(-c4ccccc4)cc3)ccc2c1 ZINC000073199395 208034887 /nfs/dbraw/zinc/03/48/87/208034887.db2.gz IMQYTSHDDIKYCP-UHFFFAOYSA-N -1 1 389.476 5.316 1 0 GKAFMM O=C(c1oc2cc(O)ccc2c1-c1cccc2ccccc21)c1ccc([O-])cc1 ZINC000013818655 221291047 /nfs/dbraw/zinc/29/10/47/221291047.db2.gz VBSZHKWUOJGZSD-UHFFFAOYSA-N -1 1 380.399 5.895 1 0 GKAFMM O=C(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1ccccc1[O-] ZINC000072112376 222206798 /nfs/dbraw/zinc/20/67/98/222206798.db2.gz FRSOHOSZKWWHGP-UHFFFAOYSA-N -1 1 389.838 6.243 1 0 GKAFMM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c2c(C)ccc(C(C)C)cc1-2 ZINC000072124366 222209414 /nfs/dbraw/zinc/20/94/14/222209414.db2.gz APOCJORKHBFCOB-UHFFFAOYSA-N -1 1 387.932 5.986 1 0 GKAFMM O=c1oc2c(c([O-])c1[C@@H](c1ccccc1)C1CC1)CCCCC[C@@H]2CC1CC1 ZINC000100712796 581101618 /nfs/dbraw/zinc/10/16/18/581101618.db2.gz HZGWDBYGMJPEJV-CTNGQTDRSA-N -1 1 378.512 5.888 1 0 GKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])cc3O2)cc2c1OC(C)(C)C=C2 ZINC000013303787 212116910 /nfs/dbraw/zinc/11/69/10/212116910.db2.gz BWSXMPVDLMJKKY-QFIPXVFZSA-N -1 1 390.479 5.792 1 0 GKAFMM COc1ccc(-c2oc3ccc(C)cc3c2C(=O)c2cccc(OC)c2[O-])cc1 ZINC000072178489 205318170 /nfs/dbraw/zinc/31/81/70/205318170.db2.gz BUMWJTYQSUFHRE-UHFFFAOYSA-N -1 1 388.419 5.362 1 0 GKAFMM CC(C)=CCc1c(C)cc(O)c2c1Cc1c(CC=C(C)C)c([O-])cc(O)c1C2=O ZINC000013606528 206262764 /nfs/dbraw/zinc/26/27/64/206262764.db2.gz ZPYUAFAJLDPLNQ-UHFFFAOYSA-N -1 1 392.495 5.264 1 0 GKAFMM COCC[C@@H]1CCCCCc2c([O-])c([C@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712904 211390882 /nfs/dbraw/zinc/39/08/82/211390882.db2.gz PWRKJCNAIMTCSX-AZUAARDMSA-N -1 1 382.500 5.124 1 0 GKAFMM CC(C)C[C@@H]1CCCCCCc2c(=O)c([C@H](c3ccccc3)C3CC3)c([O-])oc21 ZINC000100712745 211390665 /nfs/dbraw/zinc/39/06/65/211390665.db2.gz INJRNRDIGXFCBA-RBBKRZOGSA-N -1 1 394.555 6.524 1 0 GKAFMM CC(C)C[C@@H]1CCCCCCc2c([O-])c([C@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712745 211390667 /nfs/dbraw/zinc/39/06/67/211390667.db2.gz INJRNRDIGXFCBA-RBBKRZOGSA-N -1 1 394.555 6.524 1 0 GKAFMM CCC[C@@H]1CCCCCCc2c(=O)c([C@H](c3ccccc3)C3CC3)c([O-])oc21 ZINC000100712870 211390372 /nfs/dbraw/zinc/39/03/72/211390372.db2.gz QJNDYLJONRXWLQ-TZIWHRDSSA-N -1 1 380.528 6.278 1 0 GKAFMM CCC[C@@H]1CCCCCCc2c([O-])c([C@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712870 211390376 /nfs/dbraw/zinc/39/03/76/211390376.db2.gz QJNDYLJONRXWLQ-TZIWHRDSSA-N -1 1 380.528 6.278 1 0 GKAFMM COc1cccc([C@H]([N-]C(=O)C(F)(F)F)[C@H]2CCCC=C2c2ccccc2)c1 ZINC000066139632 211002544 /nfs/dbraw/zinc/00/25/44/211002544.db2.gz BTEDBYATUHBXER-PMACEKPBSA-N -1 1 389.417 5.299 1 0 GKAFMM CCCCCC(=O)c1ccc([O-])c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 ZINC000026185118 207309777 /nfs/dbraw/zinc/30/97/77/207309777.db2.gz SODRAVKSCAEVNV-UHFFFAOYSA-N -1 1 376.378 5.717 1 0 GKAFMM O=C1[N-]C(=O)C(=Cc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)S1 ZINC000072172132 207988276 /nfs/dbraw/zinc/98/82/76/207988276.db2.gz FBRFQHRPEDILTK-UBGFAGAQSA-N -1 1 375.371 5.200 1 0 GKAFMM O=c1[nH][n-]c2c1[C@H](c1ccc(Cl)c(Cl)c1)O[C@H](CCc1ccccc1)C2 ZINC000095569624 208234560 /nfs/dbraw/zinc/23/45/60/208234560.db2.gz AMGVLJKLBOOEAF-KUHUBIRLSA-N -1 1 389.282 5.086 3 0 GKAFMM CC(C)(C)C[C@H](SC1CCCCC1)c1c([O-])cc(-c2ccccc2)oc1=O ZINC000013740587 221287290 /nfs/dbraw/zinc/28/72/90/221287290.db2.gz XOMLSGLFNOYRSP-FQEVSTJZSA-N -1 1 386.557 6.556 1 0 GKAFMM O=C([O-])C[C@H](Cc1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc(Cl)cc1 ZINC000072118572 222207089 /nfs/dbraw/zinc/20/70/89/222207089.db2.gz QKUWNSYQRZWBGF-NSHDSACASA-N -1 1 382.769 5.036 1 0 GKAFMM O=c1[nH][n-]c2c1[C@H](c1ccc(Cl)c(Cl)c1)O[C@@H](CCc1ccccc1)C2 ZINC000095569625 222356767 /nfs/dbraw/zinc/35/67/67/222356767.db2.gz AMGVLJKLBOOEAF-LIRRHRJNSA-N -1 1 389.282 5.086 3 0 GKAFMM O=c1oc2c(c([O-])c1[C@H](c1ccccc1)C1CC1)CCCCCC[C@@H]2CC1CC1 ZINC000100712920 581101447 /nfs/dbraw/zinc/10/14/47/581101447.db2.gz URMURVHVCIHPEL-IFMALSPDSA-N -1 1 392.539 6.278 1 0 GKAFMM O=c1oc2c(c([O-])c1[C@@H](c1ccccc1)C1CC1)CCCCCC[C@@H]2CC1CC1 ZINC000100712924 581101485 /nfs/dbraw/zinc/10/14/85/581101485.db2.gz URMURVHVCIHPEL-IRLDBZIGSA-N -1 1 392.539 6.278 1 0 GKAFMM O=c1oc2c(c([O-])c1[C@H](c1ccccc1)C1CC1)CCCCC[C@@H]2CC1CC1 ZINC000100712794 581101592 /nfs/dbraw/zinc/10/15/92/581101592.db2.gz HZGWDBYGMJPEJV-TZIWHRDSSA-N -1 1 378.512 5.888 1 0 GKAFMM COc1ccccc1Cc1cccc(-c2c([O-])[nH]c3cc(Cl)ccc3c2=O)c1 ZINC000013775723 210089503 /nfs/dbraw/zinc/08/95/03/210089503.db2.gz MEUNPYGXVYXLJB-UHFFFAOYSA-N -1 1 391.854 5.154 1 0 GKAFMM Cc1cccc(Cl)c1NC(=O)c1ccc2nc([N-]c3cnccn3)sc2c1 ZINC000013536542 210064986 /nfs/dbraw/zinc/06/49/86/210064986.db2.gz BYWMXPILEWSCCR-UHFFFAOYSA-N -1 1 395.875 5.044 1 0 GKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])cc3O2)cc(C=C(C)C)c1O ZINC000095486049 291144916 /nfs/dbraw/zinc/14/49/16/291144916.db2.gz OSNVMXABAWYVLS-QFIPXVFZSA-N -1 1 378.468 5.736 1 0 biogenic,in-vitro GKAFMM O=C([O-])C[C@H](Cc1nc2cc(Cl)cc(Cl)c2[nH]1)c1ccc(Cl)cc1 ZINC000072116819 205305181 /nfs/dbraw/zinc/30/51/81/205305181.db2.gz WMLLAHSMFYNLLO-JTQLQIEISA-N -1 1 383.662 5.324 1 0 in-vitro GKAFMM C[C@H](CCc1ccc(F)cc1)c1cc([O-])c2c(c1)oc(=O)c1c2C[C@H](C)CC1 ZINC000169344024 205829932 /nfs/dbraw/zinc/82/99/32/205829932.db2.gz TYKWLJMJXQEIDO-HUUCEWRRSA-N -1 1 380.459 5.499 1 0 GKAFMM CCCCC1(c2cc([O-])c3cc(Cc4ccccc4O)c(=O)oc3c2)CCCC1 ZINC000095574007 211278084 /nfs/dbraw/zinc/27/80/84/211278084.db2.gz XMUYRWBIWMWOQG-UHFFFAOYSA-N -1 1 392.495 5.797 1 0 GKAFMM CC(=Cc1cccc2nc(-c3cccc(-c4ccc(C)c(C)c4)n3)[nH]c21)C(=O)[O-] ZINC000028570255 207345627 /nfs/dbraw/zinc/34/56/27/207345627.db2.gz PYQFMBQOHRTPKB-DTQAZKPQSA-N -1 1 383.451 5.397 1 0 GKAFMM O=C1[N-]C(=S)SC1=Cc1cccc(Oc2ccc(C(F)(F)F)cc2)c1 ZINC000028703300 207346311 /nfs/dbraw/zinc/34/63/11/207346311.db2.gz SSQGPAILHRNWQO-NTEUORMPSA-N -1 1 381.400 5.827 1 0 GKAFMM CC[C@@H](C)OC(=O)Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000028641101 207346652 /nfs/dbraw/zinc/34/66/52/207346652.db2.gz DBOPMBQNSPQMEZ-LLVKDONJSA-N -1 1 387.819 5.166 1 0 GKAFMM COc1ccc(-c2ncnc(C(F)(F)F)c2-c2ccc(Cl)cc2)c([O-])c1 ZINC000028464832 207342063 /nfs/dbraw/zinc/34/20/63/207342063.db2.gz NZXUKUOQTJUWME-UHFFFAOYSA-N -1 1 380.753 5.197 1 0 GKAFMM CC(C)=CCc1cc2c(cc1[O-])O[C@@H](c1ccc(O)c(CC=C(C)C)c1)CC2=O ZINC000029222442 207357661 /nfs/dbraw/zinc/35/76/61/207357661.db2.gz NDODZSSAZLDYDF-XMMPIXPASA-N -1 1 392.495 5.822 1 0 GKAFMM O=c1c2c(oc([O-])c1C(C1CC1)C1CC1)[C@@H](Cc1ccccc1)CCCCCC2 ZINC000100712878 208377971 /nfs/dbraw/zinc/37/79/71/208377971.db2.gz VABWXOYBBPABBF-HXUWFJFHSA-N -1 1 392.539 6.082 1 0 GKAFMM O=c1oc2c(c([O-])c1C(C1CC1)C1CC1)CCCCCC[C@@H]2Cc1ccccc1 ZINC000100712878 208377980 /nfs/dbraw/zinc/37/79/80/208377980.db2.gz VABWXOYBBPABBF-HXUWFJFHSA-N -1 1 392.539 6.082 1 0 GKAFMM CC[C@H](C)Sc1nc2c(c(=O)[n-]1)[C@H](c1cccs1)C1=C(CCCC1=O)N2 ZINC000100703457 208378151 /nfs/dbraw/zinc/37/81/51/208378151.db2.gz WVTRRXIENAOPJY-ZUZCIYMTSA-N -1 1 387.530 5.348 1 0 GKAFMM CCCC[C@@H]1CCCCCCc2c(=O)c([C@H](c3ccccc3)C3CC3)c([O-])oc21 ZINC000100712931 208378319 /nfs/dbraw/zinc/37/83/19/208378319.db2.gz GOCNTBDRAFSIBQ-IFMALSPDSA-N -1 1 394.555 6.668 1 0 GKAFMM CCCC[C@@H]1CCCCCCc2c([O-])c([C@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712931 208378327 /nfs/dbraw/zinc/37/83/27/208378327.db2.gz GOCNTBDRAFSIBQ-IFMALSPDSA-N -1 1 394.555 6.668 1 0 GKAFMM Cc1ccc(Oc2cccc(-c3c([O-])[nH]c4cc(Cl)ccc4c3=O)c2)cc1 ZINC000013775719 221287886 /nfs/dbraw/zinc/28/78/86/221287886.db2.gz MCQWIIVNQWKJDH-UHFFFAOYSA-N -1 1 377.827 5.655 1 0 GKAFMM CCC[C@H]1CCCCCCc2c(=O)c([C@H](c3ccccc3)C3CC3)c([O-])oc21 ZINC000100712873 222461361 /nfs/dbraw/zinc/46/13/61/222461361.db2.gz QJNDYLJONRXWLQ-PZJWPPBQSA-N -1 1 380.528 6.278 1 0 GKAFMM CCC[C@H]1CCCCCCc2c([O-])c([C@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712873 222461366 /nfs/dbraw/zinc/46/13/66/222461366.db2.gz QJNDYLJONRXWLQ-PZJWPPBQSA-N -1 1 380.528 6.278 1 0 GKAFMM