smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)cc1 ZINC000067898713 291386156 /nfs/dbraw/zinc/38/61/56/291386156.db2.gz KVOVDEIUBYIDPG-IBGZPJMESA-N -1 0 447.413 4.247 40 0 biogenic,in-vitro IIABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000020456400 521902527 /nfs/dbraw/zinc/90/25/27/521902527.db2.gz ULTFLSJBONOOPG-UHFFFAOYSA-N -1 0 443.477 4.084 40 0 IIABRM CCc1ccc(-c2csc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)OC)cc1 ZINC000036007218 523856999 /nfs/dbraw/zinc/85/69/99/523856999.db2.gz KLEXWUKVTQVXEO-FZCLSBEQSA-N -1 0 425.506 4.226 40 0 IIABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1sc2c(c1C(=O)NC1CCCCC1)CCCC2 ZINC000035897644 526336746 /nfs/dbraw/zinc/33/67/46/526336746.db2.gz JAPVXNUVNOMQOV-CFGMGRTJSA-N -1 0 442.581 4.151 40 0 IIABRM O=C([O-])C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 ZINC000016524654 527560309 /nfs/dbraw/zinc/56/03/09/527560309.db2.gz LHIWJNSSZRIAOX-CCQQUTMYSA-N -1 0 447.849 4.115 40 0 IIABRM O=C([O-])CSc1nc2ccccc2n1CC(=O)NC(c1ccccc1)c1ccccc1 ZINC000035315290 527623037 /nfs/dbraw/zinc/62/30/37/527623037.db2.gz AJLVFUCKULOKDV-UHFFFAOYSA-N -1 0 431.517 4.119 40 0 IIABRM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(C)=O ZINC000034719833 555506419 /nfs/dbraw/zinc/50/64/19/555506419.db2.gz LKWLHIWBIUCCFN-NVNXTCNLSA-N -1 0 448.353 4.146 40 0 IIABRM COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000408548484 555807432 /nfs/dbraw/zinc/80/74/32/555807432.db2.gz SOUIYFBLGRHERA-UHFFFAOYSA-N -1 0 444.940 4.388 40 0 IIABRM Cc1ccccc1CSCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000408546300 555815980 /nfs/dbraw/zinc/81/59/80/555815980.db2.gz DOVBZKXBRVNZNN-UHFFFAOYSA-N -1 0 440.590 4.459 40 0 IIABRM CCCCOc1ccc(C(=O)N2CCN([C@@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1 ZINC000408613033 555978085 /nfs/dbraw/zinc/97/80/85/555978085.db2.gz WNZFCUDXXBORMK-QHCPKHFHSA-N -1 0 442.531 4.369 40 0 IIABRM COC(=O)c1c([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)sc2c1CCC2 ZINC000408627256 555997690 /nfs/dbraw/zinc/99/76/90/555997690.db2.gz YTPXKMXKDGCUJH-UHFFFAOYSA-N -1 0 436.338 4.140 40 0 IIABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc3c(c2)OCO3)C(=O)[O-])n[nH]1 ZINC000408633257 556007586 /nfs/dbraw/zinc/00/75/86/556007586.db2.gz XHHYCUIIOYWYOZ-APSNUPSMSA-N -1 0 431.857 4.080 40 0 IIABRM COc1cc(OC)c(OC)cc1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408634098 556010516 /nfs/dbraw/zinc/01/05/16/556010516.db2.gz OXIRZGZDXCVGLJ-MFOYZWKCSA-N -1 0 447.900 4.369 40 0 IIABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1ccc2sc(C(=O)N3CCCC3)cc2c1 ZINC000408713017 556124714 /nfs/dbraw/zinc/12/47/14/556124714.db2.gz GOBVMECWHQMOBO-UHFFFAOYSA-N -1 0 430.551 4.255 40 0 IIABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1 ZINC000009234207 556262773 /nfs/dbraw/zinc/26/27/73/556262773.db2.gz XONDPJVAAFZWTO-CXUHLZMHSA-N -1 0 448.294 4.149 40 0 IIABRM C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000038754720 556617285 /nfs/dbraw/zinc/61/72/85/556617285.db2.gz TULRLUAUXRKZBA-INIZCTEOSA-N -1 0 427.551 4.143 40 0 IIABRM CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 ZINC000016691749 556627365 /nfs/dbraw/zinc/62/73/65/556627365.db2.gz VKNCQOPCMCHYOL-UHFFFAOYSA-N -1 0 440.521 4.212 40 0 IIABRM C[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000044884255 556675029 /nfs/dbraw/zinc/67/50/29/556675029.db2.gz FOUSUVLYONHNBJ-KRWDZBQOSA-N -1 0 447.516 4.442 40 0 IIABRM COc1cccc(CN(Cc2ccccc2)C(=O)COc2c(OC)cccc2C(=O)[O-])c1 ZINC000257274776 556714045 /nfs/dbraw/zinc/71/40/45/556714045.db2.gz NMOXOGRIZFGRKM-UHFFFAOYSA-N -1 0 435.476 4.010 40 0 IIABRM CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000064858138 556828071 /nfs/dbraw/zinc/82/80/71/556828071.db2.gz OTZRAYGBFWZKMX-ZBQWHHAASA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c(C(N)=O)c1-c1ccc(C(C)C)cc1 ZINC000008684346 556844496 /nfs/dbraw/zinc/84/44/96/556844496.db2.gz ZDOJDOMDUGTWHV-JFRXWTBNSA-N -1 0 438.549 4.407 40 0 IIABRM Cc1c(Cl)cccc1NC(=O)CSc1nc([O-])cc(=O)n1-c1cccc(Cl)c1 ZINC000408886595 556879309 /nfs/dbraw/zinc/87/93/09/556879309.db2.gz KQKUPWIDAUTFBA-UHFFFAOYSA-N -1 0 436.320 4.284 40 0 IIABRM O=C([O-])[C@@H]1COC2(CCCCC2)N1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000071979747 556889677 /nfs/dbraw/zinc/88/96/77/556889677.db2.gz GSRNDLVUDVWOFX-ZDUSSCGKSA-N -1 0 425.325 4.310 40 0 IIABRM O=C([O-])CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccccc1F ZINC000408970892 556904402 /nfs/dbraw/zinc/90/44/02/556904402.db2.gz AEJUTTQHOGDZQV-UHFFFAOYSA-N -1 0 431.261 4.458 40 0 IIABRM Cc1cc(C(=O)[O-])ccc1NC(=S)NC(=O)c1cc(Br)ccc1Cl ZINC000020152007 556991937 /nfs/dbraw/zinc/99/19/37/556991937.db2.gz XVFQCCYFSMTBBS-UHFFFAOYSA-N -1 0 427.707 4.236 40 0 IIABRM COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)[O-])cc(Cl)c1OC ZINC000020152279 556991949 /nfs/dbraw/zinc/99/19/49/556991949.db2.gz FGAZEMMTJJHUMN-UHFFFAOYSA-N -1 0 444.896 4.335 40 0 IIABRM CCOc1cccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c1OCC(=O)[O-] ZINC000409209265 556998290 /nfs/dbraw/zinc/99/82/90/556998290.db2.gz FAWLJKRGJJELQD-MHWRWJLKSA-N -1 0 433.869 4.443 40 0 IIABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)o1 ZINC000409200212 556999562 /nfs/dbraw/zinc/99/95/62/556999562.db2.gz HALDHTJKPWMABO-NVMNQCDNSA-N -1 0 443.477 4.189 40 0 IIABRM CS(=O)(=O)[N-]c1ccccc1C(=O)NCCSCc1ccc(Cl)cc1Cl ZINC000409411342 557104190 /nfs/dbraw/zinc/10/41/90/557104190.db2.gz GMOTXSPKRMBULT-UHFFFAOYSA-N -1 0 433.382 4.028 40 0 IIABRM CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)[O-])cc2)=N[C@@H]1c1ccc(F)cc1 ZINC000103828478 557139650 /nfs/dbraw/zinc/13/96/50/557139650.db2.gz WJYZLIUSQZIAHE-LJQANCHMSA-N -1 0 428.485 4.295 40 0 IIABRM CCCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c12 ZINC000100765105 557455092 /nfs/dbraw/zinc/45/50/92/557455092.db2.gz GTDLOAQTYBOVIN-KURKYZTESA-N -1 0 443.540 4.219 40 0 IIABRM C[C@@H](Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101900651 557457551 /nfs/dbraw/zinc/45/75/51/557457551.db2.gz ITGDFJSZWWNVPR-LMMKCTJWSA-N -1 0 449.503 4.235 40 0 IIABRM Cn1c2cc(Cl)c(S(=O)(=O)[N-]c3ccc(OCc4ccccc4)cc3)cc2oc1=O ZINC000223345927 557460789 /nfs/dbraw/zinc/46/07/89/557460789.db2.gz HGEJBCCQGQYULN-UHFFFAOYSA-N -1 0 444.896 4.165 40 0 IIABRM Cc1cc(OCC(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Cl)cc(C)c1Cl ZINC000017095294 557486177 /nfs/dbraw/zinc/48/61/77/557486177.db2.gz RVJQZHQYIMHVGD-UHFFFAOYSA-N -1 0 427.309 4.200 40 0 IIABRM COC(=O)c1c2c(sc1[N-]S(=O)(=O)c1ccc3c(c1)CCC(C)(C)O3)CCCC2 ZINC000223714706 557505161 /nfs/dbraw/zinc/50/51/61/557505161.db2.gz HRTDQNUJPNEFFA-UHFFFAOYSA-N -1 0 435.567 4.318 40 0 IIABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(F)cc2)s1)c1ccc(Cl)cc1Cl ZINC000223865897 557522381 /nfs/dbraw/zinc/52/23/81/557522381.db2.gz TVMZHECRDUESTN-UHFFFAOYSA-N -1 0 447.300 4.037 40 0 IIABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCOc2ccc(C)c(C)c2)cc1 ZINC000223935118 557531100 /nfs/dbraw/zinc/53/11/00/557531100.db2.gz NKPWUBWLJQSGEI-UHFFFAOYSA-N -1 0 438.549 4.221 40 0 IIABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 ZINC000224560461 557623433 /nfs/dbraw/zinc/62/34/33/557623433.db2.gz SUVNFSMLRCCETD-KRWDZBQOSA-N -1 0 440.521 4.210 40 0 IIABRM COc1ccc(-c2nnc([N-]S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)s2)cc1 ZINC000224949564 557670249 /nfs/dbraw/zinc/67/02/49/557670249.db2.gz QERBWOCHRRNLNM-UHFFFAOYSA-N -1 0 430.338 4.462 40 0 IIABRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 ZINC000225024444 557679133 /nfs/dbraw/zinc/67/91/33/557679133.db2.gz ITKJCHSNYXAIBD-VXKWHMMOSA-N -1 0 432.549 4.486 40 0 IIABRM Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2Oc2ccccc2)C(=O)[O-])cc1 ZINC000225167924 557695232 /nfs/dbraw/zinc/69/52/32/557695232.db2.gz WOKAZLZLUKSZEA-NRFANRHFSA-N -1 0 425.506 4.104 40 0 IIABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccccc2F)s1)c1ccc(Cl)cc1Cl ZINC000225521908 557735089 /nfs/dbraw/zinc/73/50/89/557735089.db2.gz FJEVZHGTGSICDX-UHFFFAOYSA-N -1 0 447.300 4.037 40 0 IIABRM CN([C@H](Cc1ccccc1Oc1ccccc1)C(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000260677532 557840438 /nfs/dbraw/zinc/84/04/38/557840438.db2.gz HIUDCINFQDUZNB-HXUWFJFHSA-N -1 0 445.924 4.449 40 0 IIABRM C[C@@H](CNc1ncc(C(=O)[O-])c(COc2ccc(F)cc2)n1)Oc1ccccc1Cl ZINC000257248242 568687618 /nfs/dbraw/zinc/68/76/18/568687618.db2.gz JCUIKXMQQPJENW-ZDUSSCGKSA-N -1 0 431.851 4.426 40 0 IIABRM Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)CC(C)(C)CC(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257273414 568699237 /nfs/dbraw/zinc/69/92/37/568699237.db2.gz NGMDZXGAMBTGIN-YIKPNSEUSA-N -1 0 429.557 4.352 40 0 IIABRM Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(F)cc2)c(OCc2cccc(Cl)c2)c1 ZINC000257305998 568713811 /nfs/dbraw/zinc/71/38/11/568713811.db2.gz SSMFOFAWADQINF-UHFFFAOYSA-N -1 0 433.888 4.485 40 0 IIABRM CC(=O)N[C@@]1(C)C[C@H](c2ccc(F)cc2OCC(=O)[O-])O[C@H](c2cccc(Cl)c2)C1 ZINC000257310598 568715703 /nfs/dbraw/zinc/71/57/03/568715703.db2.gz UFVQEUHEPQTUCJ-TUNNFDKTSA-N -1 0 435.879 4.430 40 0 IIABRM CCn1cc(CN2CCO[C@H](c3cccc([N-]c4nncs4)n3)C2)c2ccc(F)cc21 ZINC000257329659 568724107 /nfs/dbraw/zinc/72/41/07/568724107.db2.gz XKXDEVBFHBYKJM-FQEVSTJZSA-N -1 0 438.532 4.364 40 0 IIABRM C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cnc3ccccc3c2)cc1)C(=O)[O-] ZINC000211517190 569255981 /nfs/dbraw/zinc/25/59/81/569255981.db2.gz DIFRKOSZUDAHTA-ATGUSINASA-N -1 0 435.505 4.324 40 0 IIABRM O=C([O-])c1ccccc1[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000009345828 569295741 /nfs/dbraw/zinc/29/57/41/569295741.db2.gz ZDTSWYWUPWCDBR-QHAWAJNXSA-N -1 0 448.862 4.089 40 0 IIABRM CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)NC2CC2)C1 ZINC000019641890 569325090 /nfs/dbraw/zinc/32/50/90/569325090.db2.gz FDEITCCIELITLU-IMJJTQAJSA-N -1 0 444.597 4.397 40 0 IIABRM CC(C)[C@@H](CO)Nc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2ccccn2)n1 ZINC000329061278 569583289 /nfs/dbraw/zinc/58/32/89/569583289.db2.gz WQBUBYDUTTXIGU-QGZVFWFLSA-N -1 0 434.327 4.723 40 0 IIABRM CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2cccnc2)n1 ZINC000328977239 569583475 /nfs/dbraw/zinc/58/34/75/569583475.db2.gz FSIBZODUEDXFQN-KRWDZBQOSA-N -1 0 434.327 4.723 40 0 IIABRM CCOc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)cc1 ZINC000328975909 569584569 /nfs/dbraw/zinc/58/45/69/569584569.db2.gz FMAUGLQPZCCXGQ-UHFFFAOYSA-N -1 0 448.401 4.681 40 0 IIABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 ZINC000223323164 193966753 /nfs/dbraw/zinc/96/67/53/193966753.db2.gz UCLQIHBVRAXTSN-UZQPLGKSSA-N -1 0 449.532 4.191 40 0 IIABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1sc(Cc3ccccc3)cc1C(N)=O)[C@H]2C(=O)[O-] ZINC000035897704 519394092 /nfs/dbraw/zinc/39/40/92/519394092.db2.gz PNHFAXQESSGJCF-GJJHYRHESA-N -1 0 438.549 4.070 40 0 IIABRM CCCc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100069196 521557721 /nfs/dbraw/zinc/55/77/21/521557721.db2.gz ZPWGNHGHCWZDRZ-OAHLLOKOSA-N -1 0 449.898 4.107 40 0 IIABRM CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020490464 522872631 /nfs/dbraw/zinc/87/26/31/522872631.db2.gz DUIKKLIVVNORSG-QFIPXVFZSA-N -1 0 439.537 4.295 40 0 IIABRM CCc1c(C)sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])c1C(=O)NC1CCCC1 ZINC000035897794 523718744 /nfs/dbraw/zinc/71/87/44/523718744.db2.gz XHKGMHADQPRWBR-BODMPHMZSA-N -1 0 430.570 4.143 40 0 IIABRM C[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1 ZINC000017097097 524437759 /nfs/dbraw/zinc/43/77/59/524437759.db2.gz DMPXRHLEUQSPJJ-BPUTZDHNSA-N -1 0 430.570 4.151 40 0 IIABRM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000016310196 525562390 /nfs/dbraw/zinc/56/23/90/525562390.db2.gz BZUMAIDPXCWBDT-UHFFFAOYSA-N -1 0 428.897 4.390 40 0 IIABRM Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000020455300 525669373 /nfs/dbraw/zinc/66/93/73/525669373.db2.gz GBYKUICSFJIBMU-MRXNPFEDSA-N -1 0 427.551 4.310 40 0 IIABRM Cc1ccc(-n2c(SCC(=O)[O-])nnc2-c2cc(Br)ccc2O)c(C)c1 ZINC000408544990 555793642 /nfs/dbraw/zinc/79/36/42/555793642.db2.gz KXXIOXJLZQHGJB-UHFFFAOYSA-N -1 0 434.315 4.196 40 0 IIABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCC ZINC000408604637 555975045 /nfs/dbraw/zinc/97/50/45/555975045.db2.gz FDXZWSWHQIKZDP-UHFFFAOYSA-N -1 0 441.265 4.399 40 0 IIABRM CCc1nc(SC(=Cc2ccc(OCc3ccccc3F)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631575 556003306 /nfs/dbraw/zinc/00/33/06/556003306.db2.gz KLONZLKAOGRIBM-WQRHYEAKSA-N -1 0 429.473 4.312 40 0 IIABRM CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000030752924 556503570 /nfs/dbraw/zinc/50/35/70/556503570.db2.gz SKQPMBNJPLHAPT-SFHVURJKSA-N -1 0 445.566 4.357 40 0 IIABRM O=C(CSCc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000030857573 556510491 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O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc2c(ccc3ccccc23)o1 ZINC000020460681 527258017 /nfs/dbraw/zinc/25/80/17/527258017.db2.gz VMJPTKMEOYTERC-UHFFFAOYSA-N -1 0 444.472 4.429 40 0 IIABRM O=C([O-])C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2c(c1)OCO2 ZINC000002387011 555774934 /nfs/dbraw/zinc/77/49/34/555774934.db2.gz LEQQCUYJHOCYJF-OAQYLSRUSA-N -1 0 431.444 4.470 40 0 IIABRM CC(C)(C)SCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408549102 555821346 /nfs/dbraw/zinc/82/13/46/555821346.db2.gz WYDGPYZFUGNKNQ-UHFFFAOYSA-N -1 0 426.991 4.402 40 0 IIABRM CCOc1ccc2ccccc2c1CN(C(C)=O)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408563868 555917199 /nfs/dbraw/zinc/91/71/99/555917199.db2.gz BFSRNYIXXVUAGP-UHFFFAOYSA-N -1 0 448.519 4.326 40 0 IIABRM O=C([O-])CN1C(=O)N/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc32)C1=O ZINC000408591865 555952415 /nfs/dbraw/zinc/95/24/15/555952415.db2.gz KVXCUTGLALJBMJ-YBFXNURJSA-N -1 0 436.851 4.050 40 0 IIABRM COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1C ZINC000408593690 555959815 /nfs/dbraw/zinc/95/98/15/555959815.db2.gz NDFGOBFEWYHUGV-UHFFFAOYSA-N -1 0 427.478 4.140 40 0 IIABRM COc1ccc(S(=O)(=O)[N-]c2cc(OC)c(Cl)cc2OC)c(Cl)c1Cl ZINC000408606684 555966963 /nfs/dbraw/zinc/96/69/63/555966963.db2.gz LMIQBSRHSKAAAB-UHFFFAOYSA-N -1 0 426.705 4.473 40 0 IIABRM CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000004428522 555994637 /nfs/dbraw/zinc/99/46/37/555994637.db2.gz VXUTVJDAMAUKLL-ZJGGIWLQSA-N -1 0 432.557 4.190 40 0 IIABRM CCN(CC)c1ccc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])o1 ZINC000408631581 556003329 /nfs/dbraw/zinc/00/33/29/556003329.db2.gz FSXNTBNDMHIWIR-ATVHPVEESA-N -1 0 444.513 4.146 40 0 IIABRM COc1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1OC ZINC000408633256 556007596 /nfs/dbraw/zinc/00/75/96/556007596.db2.gz XGUBVJHPAKTEOM-MFOYZWKCSA-N -1 0 447.900 4.369 40 0 IIABRM CCn1c(S/C(=C\c2cccc(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408635260 556012556 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ZINC000514289348 556625681 /nfs/dbraw/zinc/62/56/81/556625681.db2.gz QYOAXCYBXNUYGJ-GJZGRUSLSA-N -1 0 429.879 4.151 40 0 biogenic,in-vitro IIABRM C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CC(=O)[O-])Cc3ccccc3)ccc2O1 ZINC000257296887 556717167 /nfs/dbraw/zinc/71/71/67/556717167.db2.gz REVYHIIQJPHUQN-HHHXNRCGSA-N -1 0 447.506 4.418 40 0 IIABRM CCCCC/C=C\C/C=C/C=C/C=C/[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000064858141 556828030 /nfs/dbraw/zinc/82/80/30/556828030.db2.gz OTZRAYGBFWZKMX-GOXXCFNHSA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2ccc(Br)cc2)cc1 ZINC000408969294 556903994 /nfs/dbraw/zinc/90/39/94/556903994.db2.gz KZQUKYRRQCHILU-UHFFFAOYSA-N -1 0 443.297 4.327 40 0 IIABRM O=C([O-])COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000409175239 556985508 /nfs/dbraw/zinc/98/55/08/556985508.db2.gz ZGGXMOCZFUQNJU-VGOFMYFVSA-N -1 0 441.654 4.208 40 0 IIABRM O=C(CSCc1ccccc1Cl)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020111630 556986305 /nfs/dbraw/zinc/98/63/05/556986305.db2.gz NDLZQJRWQIOHOE-UHFFFAOYSA-N -1 0 447.969 4.408 40 0 IIABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)COc1c(C)cc(C)cc1Br ZINC000020144427 556990216 /nfs/dbraw/zinc/99/02/16/556990216.db2.gz FSJLJHOFOKFJQZ-UHFFFAOYSA-N -1 0 442.693 4.444 40 0 IIABRM COc1cccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409242937 557032939 /nfs/dbraw/zinc/03/29/39/557032939.db2.gz WVGAKGXYGWTDJH-HJPCULJESA-N -1 0 447.896 4.437 40 0 IIABRM COC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)c1 ZINC000409408403 557107827 /nfs/dbraw/zinc/10/78/27/557107827.db2.gz CIKCCDYJTFVWMP-UHFFFAOYSA-N -1 0 444.896 4.180 40 0 IIABRM COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000216307076 557142620 /nfs/dbraw/zinc/14/26/20/557142620.db2.gz IQQUXZIYYDWBQK-UHFFFAOYSA-N -1 0 433.489 4.297 40 0 IIABRM O=C([O-])COc1ccccc1/C=C1\SC(=O)N(Cc2ccc(Br)cc2)C1=O ZINC000106725105 557159474 /nfs/dbraw/zinc/15/94/74/557159474.db2.gz GFDZQSPUEPZRAU-SXGWCWSVSA-N -1 0 448.294 4.149 40 0 IIABRM COc1ccc([C@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccc(C)cc3)[C@@H]2C(=O)[O-])cc1OC ZINC000109794967 557183543 /nfs/dbraw/zinc/18/35/43/557183543.db2.gz XKIJYWAZUACIJH-OKZBNKHCSA-N -1 0 443.546 4.442 40 0 IIABRM O=C(NCCc1ccccc1)c1ccccc1[N-]S(=O)(=O)Cc1ccc(Cl)cc1 ZINC000009694950 557192439 /nfs/dbraw/zinc/19/24/39/557192439.db2.gz YWUJYGIYFTWSAS-UHFFFAOYSA-N -1 0 428.941 4.254 40 0 IIABRM CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000010112411 557204838 /nfs/dbraw/zinc/20/48/38/557204838.db2.gz RQANNADATGSFLN-UHFFFAOYSA-N -1 0 444.940 4.470 40 0 IIABRM O=C([O-])c1ccccc1[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 ZINC000102767728 557307811 /nfs/dbraw/zinc/30/78/11/557307811.db2.gz ZDTSWYWUPWCDBR-HKBOAZHASA-N -1 0 448.862 4.089 40 0 IIABRM Cc1[n-]n(-c2ccccc2)c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(=O)c1-2 ZINC000010166770 557335018 /nfs/dbraw/zinc/33/50/18/557335018.db2.gz HOAJZDQPEWSVLJ-UHFFFAOYSA-N -1 0 428.370 4.173 40 0 IIABRM Cc1ccc(OC[C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000116032579 557393511 /nfs/dbraw/zinc/39/35/11/557393511.db2.gz PCLAACSVKZYSRM-INIZCTEOSA-N -1 0 430.551 4.055 40 0 IIABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 ZINC000026116059 557444621 /nfs/dbraw/zinc/44/46/21/557444621.db2.gz TWQOOYLPGDXSMW-UHFFFAOYSA-N -1 0 434.583 4.152 40 0 IIABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(C)c(C)c1 ZINC000017094563 557484687 /nfs/dbraw/zinc/48/46/87/557484687.db2.gz MGGMHROEYRMANH-UHFFFAOYSA-N -1 0 425.583 4.008 40 0 IIABRM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000223631483 557494262 /nfs/dbraw/zinc/49/42/62/557494262.db2.gz FQHNTHWESJDBHT-UHFFFAOYSA-N -1 0 443.337 4.206 40 0 IIABRM CCc1cccc(CC)c1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000223759957 557510247 /nfs/dbraw/zinc/51/02/47/557510247.db2.gz CIIWYWDFKYAGKK-UHFFFAOYSA-N -1 0 430.555 4.024 40 0 IIABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2OC(C)C)cc1C(=O)N1CCCC1 ZINC000223791103 557513867 /nfs/dbraw/zinc/51/38/67/557513867.db2.gz IHONKMZZDBCJKF-UHFFFAOYSA-N -1 0 434.583 4.233 40 0 IIABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@H](CC(C)C)c3ccccc3)s2)cc1 ZINC000224945218 557669875 /nfs/dbraw/zinc/66/98/75/557669875.db2.gz LDBVCRGKRPCNQM-GOSISDBHSA-N -1 0 444.582 4.165 40 0 IIABRM CSc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000224985990 557674561 /nfs/dbraw/zinc/67/45/61/557674561.db2.gz FVLIWWBXBBVGME-UHFFFAOYSA-N -1 0 439.864 4.361 40 0 IIABRM O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000225779849 557777291 /nfs/dbraw/zinc/77/72/91/557777291.db2.gz DMUUJTQAJUCEIH-UHFFFAOYSA-N -1 0 436.518 4.258 40 0 IIABRM Cc1cccc(N2[C@H]3CCN(C(=O)CCC(=O)[O-])C[C@H]3C[C@@]2(C)Cc2cccc(F)c2)c1 ZINC000585262333 568616222 /nfs/dbraw/zinc/61/62/22/568616222.db2.gz ISJKDGCPVPJSBS-UVWWXKGLSA-N -1 0 438.543 4.428 40 0 IIABRM COc1ccc(OC)c(CN(Cc2ccccc2)C(=O)COc2cc(C)ccc2C(=O)[O-])c1 ZINC000257205625 568667895 /nfs/dbraw/zinc/66/78/95/568667895.db2.gz AZXPYXHRTPDFPA-UHFFFAOYSA-N -1 0 449.503 4.318 40 0 IIABRM COc1ccc(CCN(CC(=O)[O-])C(=O)COc2ccccc2Oc2ccccc2)cc1 ZINC000257213740 568671365 /nfs/dbraw/zinc/67/13/65/568671365.db2.gz CIWWPEZBNKIIQY-UHFFFAOYSA-N -1 0 435.476 4.022 40 0 IIABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3cc(F)cc(F)c3)ccc2n1-c1ccccc1 ZINC000257254102 568690378 /nfs/dbraw/zinc/69/03/78/568690378.db2.gz KBPIVJSHDMMWNN-UHFFFAOYSA-N -1 0 435.430 4.339 40 0 IIABRM CC(C)CC(=O)N1CCC[C@@]2(CO[C@@H]3c4cccc(O)c4O[C@@](C)(CCC(=O)[O-])[C@H]3C2)C1 ZINC000257273684 568699214 /nfs/dbraw/zinc/69/92/14/568699214.db2.gz NHRYBMFBRNXDAV-MLHDVUGYSA-N -1 0 445.556 4.141 40 0 IIABRM Cn1cc(CCCc2nc(NCCOc3ccc(F)cc3)ncc2C(=O)[O-])c2ccccc21 ZINC000257344934 568730818 /nfs/dbraw/zinc/73/08/18/568730818.db2.gz ZZHRZVMMDIFZQX-UHFFFAOYSA-N -1 0 448.498 4.472 40 0 IIABRM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000085344772 568815193 /nfs/dbraw/zinc/81/51/93/568815193.db2.gz PNWBLDILSLQUIB-OAHLLOKOSA-N -1 0 447.727 4.102 40 0 IIABRM CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)cc1 ZINC000085342855 569170112 /nfs/dbraw/zinc/17/01/12/569170112.db2.gz IVSMUHQEPCTKHD-UHFFFAOYSA-N -1 0 437.315 4.063 40 0 IIABRM O=C([O-])c1cc(Br)c(OCC(=O)Nc2ccc(F)cc2)c(Br)c1 ZINC000217736433 569180020 /nfs/dbraw/zinc/18/00/20/569180020.db2.gz BYSJDNSNNAFDQV-UHFFFAOYSA-N -1 0 447.054 4.066 40 0 IIABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2OC)cc1 ZINC000009886174 569220077 /nfs/dbraw/zinc/22/00/77/569220077.db2.gz UQDOIMNMZWIXOJ-UHFFFAOYSA-N -1 0 426.494 4.065 40 0 IIABRM N#Cc1ccccc1COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000033590664 569244728 /nfs/dbraw/zinc/24/47/28/569244728.db2.gz LDHAIYJZGTVTNJ-CIAFOILYSA-N -1 0 427.416 4.233 40 0 IIABRM CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)C1=O ZINC000034701142 569247187 /nfs/dbraw/zinc/24/71/87/569247187.db2.gz GXSKPQRWBSQNKZ-SGEFVQMOSA-N -1 0 431.466 4.400 40 0 IIABRM CC(C)[C@@H](CO)Nc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2ccncc2)n1 ZINC000329029642 569583279 /nfs/dbraw/zinc/58/32/79/569583279.db2.gz PZRLJALESDSSQQ-QGZVFWFLSA-N -1 0 434.327 4.723 40 0 IIABRM CC1=C(C)C[C@H](C(=O)[O-])[C@H](C(=O)Nc2sc3c(c2C(=O)NC2CC2)CC[C@H](C)C3)C1 ZINC000017097103 520840218 /nfs/dbraw/zinc/84/02/18/520840218.db2.gz RQOCKONQWNUXKZ-JECHBYEQSA-N -1 0 430.570 4.151 40 0 IIABRM Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020454617 525183791 /nfs/dbraw/zinc/18/37/91/525183791.db2.gz WFVIOJFEIMAYRS-UHFFFAOYSA-N -1 0 427.551 4.063 40 0 IIABRM O=C(NCCOc1ccc(Cl)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000022655373 526356478 /nfs/dbraw/zinc/35/64/78/526356478.db2.gz NOTUCRVRFZIVLC-UHFFFAOYSA-N -1 0 436.942 4.011 40 0 IIABRM Cc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])c(C(=O)NC2CCCCC2)c1C ZINC000035897689 526883209 /nfs/dbraw/zinc/88/32/09/526883209.db2.gz WGYHLOSQUOFJSW-PDWMJMLSSA-N -1 0 430.570 4.279 40 0 IIABRM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1cc2c(cc1Br)-c1ccccc1C2=O ZINC000001678716 555709286 /nfs/dbraw/zinc/70/92/86/555709286.db2.gz QMRZYBNXILSULB-KGLIPLIRSA-N -1 0 428.282 4.490 40 0 IIABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2)c1 ZINC000408557126 555894878 /nfs/dbraw/zinc/89/48/78/555894878.db2.gz LFILTPCIUUGDHI-UHFFFAOYSA-N -1 0 426.494 4.065 40 0 IIABRM CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000408603769 555972958 /nfs/dbraw/zinc/97/29/58/555972958.db2.gz FXTKQTWFONMCED-UHFFFAOYSA-N -1 0 428.897 4.195 40 0 IIABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(C)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408631566 556003227 /nfs/dbraw/zinc/00/32/27/556003227.db2.gz FQVCDZXCLWZJND-GRSHGNNSSA-N -1 0 436.493 4.198 40 0 IIABRM CCOc1c(Br)cc(/C=C(\Sc2nnc(CC)o2)C(=O)[O-])cc1OC ZINC000408632844 556005002 /nfs/dbraw/zinc/00/50/02/556005002.db2.gz UDQCIOMMEBOGAP-WQLSENKSSA-N -1 0 429.292 4.020 40 0 IIABRM COc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])c(C)c1 ZINC000408632552 556006621 /nfs/dbraw/zinc/00/66/21/556006621.db2.gz JPDIRFKEQXTZLM-ZDLGFXPLSA-N -1 0 428.466 4.289 40 0 IIABRM Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1 ZINC000408667492 556049182 /nfs/dbraw/zinc/04/91/82/556049182.db2.gz BCADTLQKSPWUBB-UHFFFAOYSA-N -1 0 434.835 4.400 40 0 IIABRM O=C([O-])c1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 ZINC000408671309 556060853 /nfs/dbraw/zinc/06/08/53/556060853.db2.gz KILPNEGCWNLULD-UHFFFAOYSA-N -1 0 430.869 4.091 40 0 IIABRM CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000408680903 556075521 /nfs/dbraw/zinc/07/55/21/556075521.db2.gz SSJIJRFDTPPQCA-OAQYLSRUSA-N -1 0 428.485 4.423 40 0 IIABRM O=C([O-])c1ccc(COc2ccccc2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000009260519 556268377 /nfs/dbraw/zinc/26/83/77/556268377.db2.gz DUOBQICUYBZEOD-FYJGNVAPSA-N -1 0 446.434 4.196 40 0 IIABRM Cc1ccccc1C(=O)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116584 556532422 /nfs/dbraw/zinc/53/24/22/556532422.db2.gz WWFLSDPOYPKOHR-UHFFFAOYSA-N -1 0 444.148 4.352 40 0 IIABRM CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000044885272 556675277 /nfs/dbraw/zinc/67/52/77/556675277.db2.gz WFGAVFNHMUGMAS-NRFANRHFSA-N -1 0 439.537 4.295 40 0 IIABRM CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000044885275 556675361 /nfs/dbraw/zinc/67/53/61/556675361.db2.gz WFGAVFNHMUGMAS-OAQYLSRUSA-N -1 0 439.537 4.295 40 0 IIABRM CCOC(=O)N(CCCCCCN[C@@H](c1ccccc1)S(=O)(=O)[O-])c1ccccc1 ZINC000017354604 556676143 /nfs/dbraw/zinc/67/61/43/556676143.db2.gz STVOVMAJUOYMEE-OAQYLSRUSA-N -1 0 434.558 4.386 40 0 IIABRM COc1cc(/C=C/C(=O)[O-])cc(I)c1OCc1cccc(F)c1 ZINC000226335780 556684531 /nfs/dbraw/zinc/68/45/31/556684531.db2.gz XQISENPZOGRJKN-AATRIKPKSA-N -1 0 428.197 4.116 40 0 IIABRM COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408806659 556859064 /nfs/dbraw/zinc/85/90/64/556859064.db2.gz ATLNGGBAZXSHDW-SXGWCWSVSA-N -1 0 433.869 4.292 40 0 IIABRM COc1ccc(CC(=O)N2NC3=C(C[C@@H](C(C)(C)C)CC3)[C@]2(O)C(F)(F)F)cc1OC ZINC000409093648 556949562 /nfs/dbraw/zinc/94/95/62/556949562.db2.gz 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COc1cc([C@H]2N=C(SCCC(=O)[O-])NC(C)=C2C(=O)Nc2ccccc2)ccc1C ZINC000107925873 569251613 /nfs/dbraw/zinc/25/16/13/569251613.db2.gz YRKGNOUGKOYWMG-OAQYLSRUSA-N -1 0 439.537 4.125 40 0 IIABRM COc1cc(COc2ccc(/C=C/C(=O)Nc3nc(CC(=O)[O-])cs3)cc2)ccc1C ZINC000062715735 569288719 /nfs/dbraw/zinc/28/87/19/569288719.db2.gz FMLRGVLQNBXKOP-JXMROGBWSA-N -1 0 438.505 4.318 40 0 IIABRM CCc1c(C)sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1C(=O)NC1CCCCC1 ZINC000035897768 523717769 /nfs/dbraw/zinc/71/77/69/523717769.db2.gz REVIYHNBHXJQAC-BODMPHMZSA-N -1 0 430.570 4.143 40 0 IIABRM Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c1 ZINC000020462182 524248660 /nfs/dbraw/zinc/24/86/60/524248660.db2.gz DBFTYKFYMBYLOM-SFHVURJKSA-N -1 0 439.537 4.214 40 0 IIABRM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1N1CCCC1=O ZINC000020495929 525080130 /nfs/dbraw/zinc/08/01/30/525080130.db2.gz QFGHHYZWEURJNZ-UHFFFAOYSA-N -1 0 448.850 4.295 40 0 IIABRM C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000022509281 525939787 /nfs/dbraw/zinc/93/97/87/525939787.db2.gz NDGDZDOLFLWFDA-KRWDZBQOSA-N -1 0 447.516 4.442 40 0 IIABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)Nc1scc(-c2ccccc2)c1C(=O)NC1CC1 ZINC000035897854 526336648 /nfs/dbraw/zinc/33/66/48/526336648.db2.gz FSUPJQHHHODLRN-OHQAAIJDSA-N -1 0 436.533 4.159 40 0 IIABRM O=c1[n-][nH]c(=O)c2c1nc(SCc1ccc(Cl)c(Cl)c1)n2Cc1ccccc1 ZINC000001598436 555705266 /nfs/dbraw/zinc/70/52/66/555705266.db2.gz PRSJWZIQCVVILF-UHFFFAOYSA-N -1 0 433.320 4.060 40 0 IIABRM O=C([O-])C[C@@H]1S[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)N(c2ccccc2)C1=O ZINC000001608184 555705676 /nfs/dbraw/zinc/70/56/76/555705676.db2.gz PBZAJLFFPIYTHM-SQJMNOBHSA-N -1 0 444.512 4.010 40 0 IIABRM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CC(=O)OC(C)(C)C)C(=O)[O-] ZINC000002541683 555786374 /nfs/dbraw/zinc/78/63/74/555786374.db2.gz CYWWLVIEAOUXGW-HXUWFJFHSA-N -1 0 425.481 4.052 40 0 IIABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1 ZINC000408561633 555903856 /nfs/dbraw/zinc/90/38/56/555903856.db2.gz UKDVVEBYYQQWJR-UHFFFAOYSA-N -1 0 440.521 4.455 40 0 IIABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])ccc1O ZINC000408634227 556010042 /nfs/dbraw/zinc/01/00/42/556010042.db2.gz SITSYXJYSQDBJI-LSCVHKIXSA-N -1 0 444.465 4.076 40 0 IIABRM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000035419731 556100543 /nfs/dbraw/zinc/10/05/43/556100543.db2.gz BUWDZIAQXPYEOC-VXLYETTFSA-N -1 0 448.435 4.406 40 0 IIABRM COc1cc(/C=C2\NC(=O)[N-]C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000015012932 556484165 /nfs/dbraw/zinc/48/41/65/556484165.db2.gz IKGRQVJPQOCQOV-NSIKDUERSA-N -1 0 427.671 4.415 40 0 IIABRM CCOC(=O)c1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000013632697 556539787 /nfs/dbraw/zinc/53/97/87/556539787.db2.gz LYOMXCCOXMXADM-UHFFFAOYSA-N -1 0 438.505 4.225 40 0 IIABRM CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000016575043 556615815 /nfs/dbraw/zinc/61/58/15/556615815.db2.gz FMXMUQXJRKKKIK-JKSUJKDBSA-N -1 0 432.348 4.145 40 0 IIABRM CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000038754328 556616898 /nfs/dbraw/zinc/61/68/98/556616898.db2.gz HSGBKNKFNQWJKG-FQEVSTJZSA-N -1 0 445.928 4.332 40 0 IIABRM COc1ccc(CCN(CC(=O)[O-])C(=O)c2cccc(OCc3cccc(F)c3)c2)cc1 ZINC000257311839 556718497 /nfs/dbraw/zinc/71/84/97/556718497.db2.gz ULFNIRVFJHPYNN-UHFFFAOYSA-N -1 0 437.467 4.183 40 0 IIABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccccc3)cc2)n1 ZINC000145287746 556744038 /nfs/dbraw/zinc/74/40/38/556744038.db2.gz BRSYHIZZIFCJMB-INIZCTEOSA-N -1 0 442.566 4.014 40 0 IIABRM COc1ccc2[nH]cc(CCn3c(C)c4c(cc3=O)[n-]n(-c3ccc(Cl)cc3)c4=O)c2c1 ZINC000059707495 556803723 /nfs/dbraw/zinc/80/37/23/556803723.db2.gz KGAAOEGVOQDCLD-UHFFFAOYSA-N -1 0 448.910 4.175 40 0 IIABRM CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1 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O=C([O-])CN(c1ccccc1Br)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113877295 557377550 /nfs/dbraw/zinc/37/75/50/557377550.db2.gz IIRJQSRFUVRTPH-UHFFFAOYSA-N -1 0 439.114 4.036 40 0 IIABRM COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000223071413 557425793 /nfs/dbraw/zinc/42/57/93/557425793.db2.gz UKFSHUOANXLBRR-RTWAWAEBSA-N -1 0 437.521 4.049 40 0 IIABRM COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000223070918 557425845 /nfs/dbraw/zinc/42/58/45/557425845.db2.gz IEBYBOYOXJDJRZ-RTWAWAEBSA-N -1 0 437.521 4.049 40 0 IIABRM COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000014154389 557426230 /nfs/dbraw/zinc/42/62/30/557426230.db2.gz FAMVJUCPKBSSLG-UHFFFAOYSA-N -1 0 444.940 4.122 40 0 IIABRM COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(Cl)c([O-])c(Cl)c2)c(F)c1F ZINC000014270379 557429684 /nfs/dbraw/zinc/42/96/84/557429684.db2.gz CIHSTTNKXWAULJ-UHFFFAOYSA-N -1 0 443.205 4.391 40 0 IIABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)s1 ZINC000223097121 557431033 /nfs/dbraw/zinc/43/10/33/557431033.db2.gz IDWRGZSVEUFNLP-UHFFFAOYSA-N -1 0 432.527 4.116 40 0 IIABRM CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000015268680 557460062 /nfs/dbraw/zinc/46/00/62/557460062.db2.gz GNVABKZTVWPWIW-UHFFFAOYSA-N -1 0 437.521 4.315 40 0 IIABRM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)[O-] ZINC000016194619 557470804 /nfs/dbraw/zinc/47/08/04/557470804.db2.gz AIGVHPNHJWVYBB-UHFFFAOYSA-N -1 0 433.700 4.480 40 0 IIABRM COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2)o1 ZINC000017097212 557478314 /nfs/dbraw/zinc/47/83/14/557478314.db2.gz ODXOKXKSSYIUFV-UHFFFAOYSA-N -1 0 430.869 4.434 40 0 IIABRM COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(F)cc3)cc2)cc1 ZINC000223985670 557539406 /nfs/dbraw/zinc/53/94/06/557539406.db2.gz OXDRWVCMAHMNDW-OAHLLOKOSA-N -1 0 428.485 4.126 40 0 IIABRM COc1ccc2c(c1)CCC[C@H]2NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000223998444 557541941 /nfs/dbraw/zinc/54/19/41/557541941.db2.gz 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CS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)[O-] ZINC000225167023 557695282 /nfs/dbraw/zinc/69/52/82/557695282.db2.gz WNYRKHHHTHNXQE-FQEVSTJZSA-N -1 0 445.537 4.439 40 0 IIABRM COc1ccc(S(=O)(=O)[N-]c2nnc(SCc3ccccc3)s2)cc1Cl ZINC000225245661 557704579 /nfs/dbraw/zinc/70/45/79/557704579.db2.gz GQGSWTHNWLPSSL-UHFFFAOYSA-N -1 0 427.960 4.293 40 0 IIABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(CSc3ccccc3)cc2)s1 ZINC000225415569 557720388 /nfs/dbraw/zinc/72/03/88/557720388.db2.gz BASFLVIIZRDLGH-UHFFFAOYSA-N -1 0 448.595 4.226 40 0 IIABRM O=C([O-])c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)cc1 ZINC000059418766 557823400 /nfs/dbraw/zinc/82/34/00/557823400.db2.gz COVSCFCHLIOFQA-CCQQUTMYSA-N -1 0 429.859 4.132 40 0 IIABRM CCOc1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])ON(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000015022528 568632321 /nfs/dbraw/zinc/63/23/21/568632321.db2.gz LWVYEWWEIPRHFH-ZLNRFVROSA-N -1 0 432.476 4.286 40 0 IIABRM Cc1ccccc1OCCN(C)c1ncc(C(=O)[O-])c(COc2ccc(F)c(Cl)c2)n1 ZINC000257213265 568671402 /nfs/dbraw/zinc/67/14/02/568671402.db2.gz CGVFGTFMNHVTJI-UHFFFAOYSA-N -1 0 445.878 4.370 40 0 IIABRM COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)CC(C)(C)CC(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257340475 568728767 /nfs/dbraw/zinc/72/87/67/568728767.db2.gz ZGHRSUOCMJCCRE-BREDGVMVSA-N -1 0 445.556 4.052 40 0 IIABRM COc1cc(C)c(Cl)cc1S(=O)(=O)[N-]c1ccc(-c2cn3cccnc3n2)cc1 ZINC000013566821 569217354 /nfs/dbraw/zinc/21/73/54/569217354.db2.gz PLGGRJZFJUPUHC-UHFFFAOYSA-N -1 0 428.901 4.168 40 0 IIABRM CC(C)(C)OC(=O)CC[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000008699870 569219048 /nfs/dbraw/zinc/21/90/48/569219048.db2.gz XPCDWOCHPTYDPV-MRXNPFEDSA-N -1 0 439.508 4.490 40 0 IIABRM CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)/C(=N/NC(=O)CCC(=O)[O-])CC[C@H]4[C@@H]3CC[C@H]2C1 ZINC000020310440 569241453 /nfs/dbraw/zinc/24/14/53/569241453.db2.gz LHOJGUMNTSJVCF-OJDQKLLKSA-N -1 0 446.588 4.298 40 0 IIABRM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1 ZINC000028833088 569243268 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446.503 4.077 40 0 IIABRM CC(C)(C)c1ccc(C(=O)N2CCN([C@@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1 ZINC000408608107 555978744 /nfs/dbraw/zinc/97/87/44/555978744.db2.gz MRRVWJKMCBNPNQ-QFIPXVFZSA-N -1 0 426.532 4.487 40 0 IIABRM COC(=O)c1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc1 ZINC000408633967 556010145 /nfs/dbraw/zinc/01/01/45/556010145.db2.gz QMDUVJASZVHZLW-SXGWCWSVSA-N -1 0 446.868 4.403 40 0 IIABRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1-c1ccc(Br)cc1 ZINC000035226050 556021492 /nfs/dbraw/zinc/02/14/92/556021492.db2.gz DEHHRFIGRBAKRM-GZTJUZNOSA-N -1 0 440.253 4.335 40 0 IIABRM COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C)c(C)c2)cc1 ZINC000408678613 556076396 /nfs/dbraw/zinc/07/63/96/556076396.db2.gz TZJKJCSIENNEDV-UHFFFAOYSA-N -1 0 440.521 4.130 40 0 IIABRM N=C1S/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000007004124 556113176 /nfs/dbraw/zinc/11/31/76/556113176.db2.gz HMHHYXVEIIMULW-RJFASYANSA-N -1 0 434.429 4.429 40 0 IIABRM CCOc1ccc([C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000010979147 556338782 /nfs/dbraw/zinc/33/87/82/556338782.db2.gz BXPBZGNLQQVUHY-HNNXBMFYSA-N -1 0 430.551 4.439 40 0 IIABRM CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000030861227 556511109 /nfs/dbraw/zinc/51/11/09/556511109.db2.gz BNZPLNVEMNJAKL-HNNXBMFYSA-N -1 0 445.566 4.473 40 0 IIABRM O=C(CSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000030868318 556512879 /nfs/dbraw/zinc/51/28/79/556512879.db2.gz OXKGZEAAKQOVQU-UHFFFAOYSA-N -1 0 433.942 4.267 40 0 IIABRM CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000033820496 556568048 /nfs/dbraw/zinc/56/80/48/556568048.db2.gz OTZRAYGBFWZKMX-DVFCZEDWSA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM Cc1ccc2[nH]c(C[C@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514288504 556624653 /nfs/dbraw/zinc/62/46/53/556624653.db2.gz GQGJKZALGAMOBP-IRXDYDNUSA-N -1 0 425.916 4.320 40 0 biogenic,in-vitro IIABRM 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/nfs/dbraw/zinc/73/04/32/556730432.db2.gz VJIVAHXVANCFEH-UHFFFAOYSA-N -1 0 430.555 4.079 40 0 IIABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 ZINC000408921017 556891030 /nfs/dbraw/zinc/89/10/30/556891030.db2.gz BDDBEUBRYBDCGH-UHFFFAOYSA-N -1 0 446.912 4.410 40 0 IIABRM O=C([O-])c1cccc(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)c1 ZINC000409157958 556977380 /nfs/dbraw/zinc/97/73/80/556977380.db2.gz WHOKJWBWBLYDJZ-UHFFFAOYSA-N -1 0 439.493 4.000 40 0 IIABRM COc1cccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409228653 557015340 /nfs/dbraw/zinc/01/53/40/557015340.db2.gz CDBDYBABMQWRPI-HJPCULJESA-N -1 0 447.896 4.437 40 0 IIABRM O=C(Cc1csc(-c2cccc(Br)c2)n1)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101571955 557125083 /nfs/dbraw/zinc/12/50/83/557125083.db2.gz NTRQWIOUEBWPRE-BETUJISGSA-N -1 0 437.359 4.122 40 0 IIABRM COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 ZINC000020766846 557129002 /nfs/dbraw/zinc/12/90/02/557129002.db2.gz IIVFGNJYJFETBS-UHFFFAOYSA-N 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COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(OC(C)C)cc2)c(Cl)c1Cl ZINC000224630348 557633451 /nfs/dbraw/zinc/63/34/51/557633451.db2.gz VGRFQTBLBINIIJ-UHFFFAOYSA-N -1 0 448.324 4.069 40 0 IIABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 ZINC000225024275 557679106 /nfs/dbraw/zinc/67/91/06/557679106.db2.gz HZDXRQZUKFPHBD-FCHUYYIVSA-N -1 0 432.549 4.486 40 0 IIABRM CCn1c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2sc1=O ZINC000225088591 557686604 /nfs/dbraw/zinc/68/66/04/557686604.db2.gz TZRQYZRHSDLJEA-UHFFFAOYSA-N -1 0 433.338 4.199 40 0 IIABRM CSc1ccc([C@H](CC(=O)[O-])NC(=S)Nc2nccc(-c3cccs3)n2)cc1 ZINC000225221008 557701702 /nfs/dbraw/zinc/70/17/02/557701702.db2.gz CYWJYICIAHNZOW-HNNXBMFYSA-N -1 0 430.580 4.429 40 0 IIABRM COc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)[O-])cc2Cl)cc1Cl ZINC000059843184 557827627 /nfs/dbraw/zinc/82/76/27/557827627.db2.gz NVXJHAPWRXVNJX-UHFFFAOYSA-N -1 0 433.700 4.480 40 0 IIABRM Cc1c(Cl)cccc1S(=O)(=O)[N-]C(=O)c1ccc(OCc2cccc(F)c2)cc1 ZINC000257275535 568700348 /nfs/dbraw/zinc/70/03/48/568700348.db2.gz NPULQLJRLZQZQI-UHFFFAOYSA-N -1 0 433.888 4.485 40 0 IIABRM CC(C)Oc1ccccc1CN(CC(=O)[O-])C(=O)c1ccnc(Cc2cccc(F)c2)c1 ZINC000257315037 568717670 /nfs/dbraw/zinc/71/76/70/568717670.db2.gz UZQGEDCXVQBLCU-UHFFFAOYSA-N -1 0 436.483 4.326 40 0 IIABRM CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(C(=O)c4ccc(C(=O)[O-])cc4)[C@@H]3C[C@H]21 ZINC000257341104 568728983 /nfs/dbraw/zinc/72/89/83/568728983.db2.gz ZIVNFPSHDVEUFL-UKAVVXHISA-N -1 0 437.492 4.012 40 0 IIABRM CCc1ccc(OCC(=O)[O-])c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3ccc(F)cc3)O2)c1 ZINC000257343910 568730207 /nfs/dbraw/zinc/73/02/07/568730207.db2.gz ZUXBRBLKUHSTSG-ZDXQCDESSA-N -1 0 429.488 4.339 40 0 IIABRM Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)cc1Cl ZINC000085342769 569170108 /nfs/dbraw/zinc/17/01/08/569170108.db2.gz RHMUYYMITJECQH-UHFFFAOYSA-N -1 0 427.707 4.236 40 0 IIABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 ZINC000028206987 569242830 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PKFCTUMBWKRHHH-OALUTQOASA-N -1 0 427.589 4.250 40 0 biogenic,in-vitro IIABRM O=S(=O)([N-]c1ccc(Cl)cn1)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000006088986 193878485 /nfs/dbraw/zinc/87/84/85/193878485.db2.gz PNGSDDKCWBZRFU-UHFFFAOYSA-N -1 0 443.333 4.022 40 0 IIABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccccc1 ZINC000035897917 521768256 /nfs/dbraw/zinc/76/82/56/521768256.db2.gz OMOQBVIBVVQBHS-ATLSCFEFSA-N -1 0 425.506 4.362 40 0 IIABRM CCc1c(C)sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1C(=O)NCc1ccccc1 ZINC000035897882 523718525 /nfs/dbraw/zinc/71/85/25/523718525.db2.gz RJYOJYCBZCJYTK-NEPXVJNWSA-N -1 0 438.549 4.010 40 0 IIABRM Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(C(=O)[O-])cc3)c2)cc1 ZINC000022530365 525602513 /nfs/dbraw/zinc/60/25/13/525602513.db2.gz QKTSQEOGQSREFN-UHFFFAOYSA-N -1 0 444.896 4.400 40 0 IIABRM O=C([O-])[C@@H]1[C@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)[C@@H]2CC[C@H]1C2 ZINC000035897646 526293871 /nfs/dbraw/zinc/29/38/71/526293871.db2.gz QPAPCYRLIRPYAZ-CFGMGRTJSA-N -1 0 444.597 4.375 40 0 IIABRM O=S(=O)([N-]c1ccnn1-c1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000001576680 555703993 /nfs/dbraw/zinc/70/39/93/555703993.db2.gz BKIOEFCZSGBAOW-UHFFFAOYSA-N -1 0 449.561 4.482 40 0 IIABRM CCCc1nc(SC(=Cc2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)[O-])n[nH]1 ZINC000408631901 556003668 /nfs/dbraw/zinc/00/36/68/556003668.db2.gz NBNDFBWQHNOULF-ODLFYWEKSA-N -1 0 439.493 4.283 40 0 IIABRM COc1cc(OC)c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c(OC)c1 ZINC000408632314 556005640 /nfs/dbraw/zinc/00/56/40/556005640.db2.gz DDYXZJGWKCBHOA-YVLHZVERSA-N -1 0 447.900 4.369 40 0 IIABRM CCOc1ccccc1C=C(Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)[O-] ZINC000408634208 556011180 /nfs/dbraw/zinc/01/11/80/556011180.db2.gz SCCGAKYRQMFFKF-WQRHYEAKSA-N -1 0 427.482 4.105 40 0 IIABRM COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000010055106 556323801 /nfs/dbraw/zinc/32/38/01/556323801.db2.gz QFXYXAVBAZVSGD-CQSZACIVSA-N -1 0 446.550 4.057 40 0 IIABRM O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000010427819 556334221 /nfs/dbraw/zinc/33/42/21/556334221.db2.gz CRMXEPVQKYWCNO-UHFFFAOYSA-N -1 0 427.551 4.401 40 0 IIABRM CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000038754330 556616961 /nfs/dbraw/zinc/61/69/61/556616961.db2.gz HSGBKNKFNQWJKG-HXUWFJFHSA-N -1 0 445.928 4.332 40 0 IIABRM CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000044838921 556668037 /nfs/dbraw/zinc/66/80/37/556668037.db2.gz IFICSDUAWRDHCV-OAQYLSRUSA-N -1 0 439.537 4.295 40 0 IIABRM C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000044884829 556675067 /nfs/dbraw/zinc/67/50/67/556675067.db2.gz ZQFLAQYDRWBUPO-MRXNPFEDSA-N -1 0 427.551 4.143 40 0 IIABRM CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000044886113 556675788 /nfs/dbraw/zinc/67/57/88/556675788.db2.gz HLFGFSKBKKPKIF-LJQANCHMSA-N -1 0 445.928 4.332 40 0 IIABRM CC(=O)c1c2[n-]n(-c3nc4ccccc4s3)c(=O)c2c(C)n(CCc2ccccc2)c1=O ZINC000019894170 556940374 /nfs/dbraw/zinc/94/03/74/556940374.db2.gz RVEDWYXDZOUYFA-UHFFFAOYSA-N -1 0 444.516 4.208 40 0 IIABRM Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc(C)c1Cl ZINC000020034791 556969717 /nfs/dbraw/zinc/96/97/17/556969717.db2.gz ZCAVLIJNHMXLMU-UHFFFAOYSA-N -1 0 445.928 4.170 40 0 IIABRM COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000409233186 557024665 /nfs/dbraw/zinc/02/46/65/557024665.db2.gz RQGSZFNUZACGDC-CPNJWEJPSA-N -1 0 427.478 4.037 40 0 IIABRM CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)[O-])cc2)=N[C@H]1c1ccccc1OC ZINC000103828594 557139566 /nfs/dbraw/zinc/13/95/66/557139566.db2.gz JYJKYJHZHPMVEH-FQEVSTJZSA-N -1 0 440.521 4.164 40 0 IIABRM O=C([O-])c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000216257449 557141393 /nfs/dbraw/zinc/14/13/93/557141393.db2.gz OHVVZICPGHYBEU-UHFFFAOYSA-N -1 0 430.869 4.091 40 0 IIABRM CCOc1cccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)c1OCC(=O)[O-] ZINC000106703119 557157974 /nfs/dbraw/zinc/15/79/74/557157974.db2.gz VUYVZHLDYDNOMI-WQRHYEAKSA-N -1 0 427.478 4.094 40 0 IIABRM CCOc1cccc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)c1OCC(=O)[O-] ZINC000106706986 557158209 /nfs/dbraw/zinc/15/82/09/557158209.db2.gz LPSVXFNNZILPJA-WQRHYEAKSA-N -1 0 427.478 4.094 40 0 IIABRM O=C([O-])C[C@@]12C[C@H]3C[C@@H](C1)C[C@](n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2 ZINC000217531429 557170615 /nfs/dbraw/zinc/17/06/15/557170615.db2.gz NLBLMDUCWJJROZ-ZZUOSWHZSA-N -1 0 445.922 4.418 40 0 IIABRM CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)nnn3C2CCCCC2)cc1 ZINC000585266059 557206238 /nfs/dbraw/zinc/20/62/38/557206238.db2.gz CGSCXYKWEMKZQX-UHFFFAOYSA-N -1 0 440.569 4.353 40 0 IIABRM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1=O ZINC000100068914 557239600 /nfs/dbraw/zinc/23/96/00/557239600.db2.gz BVZOIMBGZVPLSJ-HNNXBMFYSA-N -1 0 432.505 4.160 40 0 IIABRM CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)sc(C)c1-c1ccc(C)cc1 ZINC000013144806 557299501 /nfs/dbraw/zinc/29/95/01/557299501.db2.gz UCJWPLQWDAAVMD-IDCNUPLLSA-N -1 0 443.521 4.025 40 0 IIABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3c(C)cccc3C(C)C)s2)c1 ZINC000223154649 557439873 /nfs/dbraw/zinc/43/98/73/557439873.db2.gz WLIFRSBEHRVHJN-UHFFFAOYSA-N -1 0 430.555 4.331 40 0 IIABRM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl ZINC000017098632 557481411 /nfs/dbraw/zinc/48/14/11/557481411.db2.gz ACZXHWPTLMZIMB-UHFFFAOYSA-N -1 0 433.700 4.480 40 0 IIABRM COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])c(Cl)c2)cc1Cl ZINC000017098631 557481472 /nfs/dbraw/zinc/48/14/72/557481472.db2.gz NDCOYGRTFJKLHE-UHFFFAOYSA-N -1 0 433.700 4.480 40 0 IIABRM COc1ccc(C(=O)OC(C)C)cc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000223639103 557495137 /nfs/dbraw/zinc/49/51/37/557495137.db2.gz UKVBOZUEFVOYJE-UHFFFAOYSA-N -1 0 448.324 4.377 40 0 IIABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)COc2ccc(C)cc2)cc1 ZINC000224569795 557625049 /nfs/dbraw/zinc/62/50/49/557625049.db2.gz XPKYVXRFLYTIPY-UHFFFAOYSA-N -1 0 440.521 4.130 40 0 IIABRM CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Oc3ccccc3)cc2)cc1 ZINC000224585385 557627355 /nfs/dbraw/zinc/62/73/55/557627355.db2.gz YPOUHGRDRVNDRC-UHFFFAOYSA-N -1 0 427.478 4.158 40 0 IIABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3C)cc2)c1 ZINC000225055200 557683465 /nfs/dbraw/zinc/68/34/65/557683465.db2.gz SKLFBTLLRQWBCR-UHFFFAOYSA-N -1 0 440.521 4.374 40 0 IIABRM CSc1ccc([C@@H](CC(=O)[O-])NC(=S)Nc2ccc(Br)cn2)cc1 ZINC000225224873 557702243 /nfs/dbraw/zinc/70/22/43/557702243.db2.gz OCLLWGSBEWKQRT-CYBMUJFWSA-N -1 0 426.361 4.068 40 0 IIABRM CCSc1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225668377 557759897 /nfs/dbraw/zinc/75/98/97/557759897.db2.gz LBLWIEKYYSPIIW-UHFFFAOYSA-N -1 0 434.568 4.012 40 0 IIABRM C[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1 ZINC000225764199 557774327 /nfs/dbraw/zinc/77/43/27/557774327.db2.gz FAAHUNQTHDRRLO-CAALAKPESA-N -1 0 442.581 4.007 40 0 IIABRM Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)[O-])[C@@H]2C(=O)c2ccc(F)cc2)cc1 ZINC000096318876 557837931 /nfs/dbraw/zinc/83/79/31/557837931.db2.gz IYGRDGXDYIRQGZ-RVKKMQEKSA-N -1 0 429.494 4.074 40 0 IIABRM CN([C@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000260677564 557840393 /nfs/dbraw/zinc/84/03/93/557840393.db2.gz HTBVHTFOFOUNIO-HXUWFJFHSA-N -1 0 445.924 4.449 40 0 IIABRM CCOc1ccc(CN(Cc2ccccc2)C(=O)COc2c(OC)cccc2C(=O)[O-])cc1 ZINC000257209095 568669377 /nfs/dbraw/zinc/66/93/77/568669377.db2.gz BOYAYUAHALLCPG-UHFFFAOYSA-N -1 0 449.503 4.400 40 0 IIABRM C[C@]1(Cc2ccccc2)CCc2cc(C(=O)[N-]S(=O)(=O)c3ccc(F)cc3)ccc2O1 ZINC000257234085 568680992 /nfs/dbraw/zinc/68/09/92/568680992.db2.gz GRZYBKURFSHPPB-XMMPIXPASA-N -1 0 439.508 4.271 40 0 IIABRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(-n2cccc2)ccc1Cl ZINC000257262748 568694469 /nfs/dbraw/zinc/69/44/69/568694469.db2.gz LMRNLQIDQHBXHV-UHFFFAOYSA-N -1 0 428.819 4.268 40 0 IIABRM Cc1nc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)[O-])ccc2n1-c1ccccc1 ZINC000257311486 568715972 /nfs/dbraw/zinc/71/59/72/568715972.db2.gz UJRPJJJEVIXUKI-UHFFFAOYSA-N -1 0 431.467 4.243 40 0 IIABRM O=C([N-]S(=O)(=O)c1ccccc1Br)c1cc(-n2cccc2)ccc1Cl ZINC000257316557 568718348 /nfs/dbraw/zinc/71/83/48/568718348.db2.gz VGBWJBAQOZYYEL-UHFFFAOYSA-N -1 0 439.718 4.012 40 0 IIABRM COc1ccc(CN(Cc2ccccc2)C(=O)COc2c(OC)cccc2C(=O)[O-])cc1 ZINC000257318484 568719558 /nfs/dbraw/zinc/71/95/58/568719558.db2.gz VOCULUVOXVVDDZ-UHFFFAOYSA-N -1 0 435.476 4.010 40 0 IIABRM O=C([O-])c1cc(Br)c(OCC(=O)Nc2ccccc2F)c(Br)c1 ZINC000217736335 569179990 /nfs/dbraw/zinc/17/99/90/569179990.db2.gz NHCXAURZVNKFJC-UHFFFAOYSA-N -1 0 447.054 4.066 40 0 IIABRM Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)C[C@@H]3C=CCC3)[nH]c(=O)c2C1 ZINC000253599412 569209025 /nfs/dbraw/zinc/20/90/25/569209025.db2.gz PMNWPCUMKYGKHY-XLIONFOSSA-N -1 0 438.597 4.130 40 0 IIABRM N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000015227137 569225381 /nfs/dbraw/zinc/22/53/81/569225381.db2.gz WGMCNNMWIALLNG-WOJGMQOQSA-N -1 0 433.876 4.303 40 0 IIABRM CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000020486368 569584871 /nfs/dbraw/zinc/58/48/71/569584871.db2.gz GBGVKBKOJIYOLK-SFHVURJKSA-N -1 0 445.566 4.357 40 0 IIABRM CC(=O)O[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)[O-])CC[C@H]3[C@H]12 ZINC000008382446 291378509 /nfs/dbraw/zinc/37/85/09/291378509.db2.gz XQVPUYVJDCWVQR-VYARKJEKSA-N -1 0 448.600 4.228 40 0 biogenic,in-vitro IIABRM O=C([O-])c1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)cc1 ZINC000067898583 291385801 /nfs/dbraw/zinc/38/58/01/291385801.db2.gz XQBCRSBDLFLJKP-IBGZPJMESA-N -1 0 431.414 4.367 40 0 biogenic,in-vitro IIABRM COc1ccc(C(=O)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1 ZINC000017096268 523741929 /nfs/dbraw/zinc/74/19/29/523741929.db2.gz GQATYMCVYQEMRU-UHFFFAOYSA-N -1 0 429.064 4.171 40 0 IIABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)COc1ccccc1Cl ZINC000016450496 526346104 /nfs/dbraw/zinc/34/61/04/526346104.db2.gz QVYCFZJBSYZTOU-UHFFFAOYSA-N -1 0 433.700 4.237 40 0 IIABRM O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2ccccc2c1S(=O)(=O)[O-] ZINC000001732179 555711225 /nfs/dbraw/zinc/71/12/25/555711225.db2.gz IQVVADZVAPDFES-UHFFFAOYSA-N -1 0 426.277 4.411 40 0 IIABRM Cc1ccc(NC(=O)C(=O)Nn2c(CCC(=O)[O-])ccc2-c2ccc(Cl)cc2)cc1C ZINC000408564520 555917737 /nfs/dbraw/zinc/91/77/37/555917737.db2.gz ZBNIPTQLSAPYBG-UHFFFAOYSA-N -1 0 439.899 4.151 40 0 IIABRM CCc1nnc(S/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)[O-])o1 ZINC000408631402 556002821 /nfs/dbraw/zinc/00/28/21/556002821.db2.gz ILOREORCZWRPDS-UNOMPAQXSA-N -1 0 448.504 4.443 40 0 IIABRM CCOC(=O)COc1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc1OCC ZINC000408633718 556009487 /nfs/dbraw/zinc/00/94/87/556009487.db2.gz LRVJFEHKNXALCM-UNOMPAQXSA-N -1 0 443.477 4.386 40 0 IIABRM O=C1N/C(=C/c2cc(Cl)c([O-])c(Br)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000009260539 556268343 /nfs/dbraw/zinc/26/83/43/556268343.db2.gz RGYSWZFWIYFLEB-VGOFMYFVSA-N -1 0 425.641 4.040 40 0 IIABRM CC(C)(C)OC(=O)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000079033477 556403105 /nfs/dbraw/zinc/40/31/05/556403105.db2.gz FFLAQPKWVSSKJC-OAQYLSRUSA-N -1 0 439.508 4.490 40 0 IIABRM CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000030861233 556510996 /nfs/dbraw/zinc/51/09/96/556510996.db2.gz BNZPLNVEMNJAKL-OAHLLOKOSA-N -1 0 445.566 4.473 40 0 IIABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)COc2ccc(C)cc2C)cc1 ZINC000015437430 556527469 /nfs/dbraw/zinc/52/74/69/556527469.db2.gz AARGQOIVUOYKHY-UHFFFAOYSA-N -1 0 440.521 4.130 40 0 IIABRM CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000032116518 556532158 /nfs/dbraw/zinc/53/21/58/556532158.db2.gz ZWFLMGIUYKRBKU-UHFFFAOYSA-N -1 0 434.315 4.432 40 0 IIABRM COc1ccc2[nH]c(C[C@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514289704 556623945 /nfs/dbraw/zinc/62/39/45/556623945.db2.gz YUPHFBFVHQELJZ-HOTGVXAUSA-N -1 0 441.915 4.021 40 0 biogenic,in-vitro IIABRM CCOc1ccccc1-c1cc(-c2cc(CC(=O)[O-])ccc2OCC)nn1C[C@H](O)CC ZINC000257326876 556705207 /nfs/dbraw/zinc/70/52/07/556705207.db2.gz WYYVDJVPVFXXQW-GOSISDBHSA-N -1 0 438.524 4.413 40 0 IIABRM CCOc1cc(/C=C2\SC(Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(=O)[O-] ZINC000408817728 556864247 /nfs/dbraw/zinc/86/42/47/556864247.db2.gz WPSAYEGERUXBOE-UHFFFAOYSA-N -1 0 447.920 4.274 40 0 IIABRM Cc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 ZINC000408974426 556905142 /nfs/dbraw/zinc/90/51/42/556905142.db2.gz YYPJWRKKSDYBRJ-OAQYLSRUSA-N -1 0 449.532 4.054 40 0 IIABRM O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc21 ZINC000409100906 556955542 /nfs/dbraw/zinc/95/55/42/556955542.db2.gz XFNXXQMATZCWCV-MLPAPPSSSA-N -1 0 442.187 4.424 40 0 IIABRM COCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C1=O ZINC000409134509 556968666 /nfs/dbraw/zinc/96/86/66/556968666.db2.gz UFDFVHJRCQAFLH-WOJGMQOQSA-N -1 0 447.896 4.300 40 0 IIABRM CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C1=O ZINC000409208759 556997765 /nfs/dbraw/zinc/99/77/65/556997765.db2.gz DCVFXAQMLYLEGM-BOPFTXTBSA-N -1 0 429.450 4.024 40 0 IIABRM CCOC(=O)c1sc([N-]c2ncc(C(=O)Nc3cccc(Cl)c3)c(C)n2)nc1C ZINC000020799665 557018120 /nfs/dbraw/zinc/01/81/20/557018120.db2.gz FDBFEWLDMAUICO-UHFFFAOYSA-N -1 0 431.905 4.376 40 0 IIABRM COc1cccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409242939 557032828 /nfs/dbraw/zinc/03/28/28/557032828.db2.gz WVGAKGXYGWTDJH-NJPLLEPOSA-N -1 0 447.896 4.437 40 0 IIABRM COc1ccc(Cl)cc1NC(=O)CSc1ccc(NC(=O)/C=C(\C)C(=O)[O-])cc1 ZINC000211514290 557120429 /nfs/dbraw/zinc/12/04/29/557120429.db2.gz JZRMXTQDLIDIAR-FMIVXFBMSA-N -1 0 434.901 4.049 40 0 IIABRM Cc1coc2c1cc1c(C)c(CC(=O)NC[C@H]3CC[C@@H](C(=O)[O-])CC3)c(=O)oc1c2C ZINC000217454030 557169372 /nfs/dbraw/zinc/16/93/72/557169372.db2.gz CSBGBRXBECGICR-WKILWMFISA-N -1 0 425.481 4.014 40 0 IIABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 ZINC000008810861 557173612 /nfs/dbraw/zinc/17/36/12/557173612.db2.gz ZNBZZFPZEYHPQT-UHFFFAOYSA-N -1 0 432.448 4.417 40 0 IIABRM COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](c3ccc(OC)cc3)[C@H]2C(=O)[O-])cc1 ZINC000109794900 557183604 /nfs/dbraw/zinc/18/36/04/557183604.db2.gz KPCHLBZWEYWCDF-YESZJQIVSA-N -1 0 429.519 4.133 40 0 IIABRM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100068917 557239532 /nfs/dbraw/zinc/23/95/32/557239532.db2.gz STCHXJXREAUWQP-HNNXBMFYSA-N -1 0 432.505 4.187 40 0 IIABRM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2cc(C)ccc2C)C1=O ZINC000100068907 557239667 /nfs/dbraw/zinc/23/96/67/557239667.db2.gz BEDYGBHNSXCSRS-OAHLLOKOSA-N -1 0 432.505 4.160 40 0 IIABRM Cc1[n-]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000100068979 557239679 /nfs/dbraw/zinc/23/96/79/557239679.db2.gz CKGOGYLLWIQYBR-CQSZACIVSA-N -1 0 436.855 4.036 40 0 IIABRM CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])c2ccccc21 ZINC000025781964 557258529 /nfs/dbraw/zinc/25/85/29/557258529.db2.gz JCSZSNGHUWGACF-LJQANCHMSA-N -1 0 438.480 4.347 40 0 IIABRM CCCCC/C=C\C/C=C\C=C/C=C\[C@H](SC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000027642986 557268265 /nfs/dbraw/zinc/26/82/65/557268265.db2.gz OTZRAYGBFWZKMX-QGLZPNBMSA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 ZINC000223323123 557459168 /nfs/dbraw/zinc/45/91/68/557459168.db2.gz UCLQIHBVRAXTSN-ARBPTSGCSA-N -1 0 449.532 4.191 40 0 IIABRM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(C(=O)[O-])c(Cl)c1 ZINC000017098628 557481468 /nfs/dbraw/zinc/48/14/68/557481468.db2.gz CONOJEHCFWUDDT-UHFFFAOYSA-N -1 0 433.700 4.480 40 0 IIABRM Cc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1Cl ZINC000223538675 557483251 /nfs/dbraw/zinc/48/32/51/557483251.db2.gz GKIMFLOOPNUKHO-UHFFFAOYSA-N -1 0 443.337 4.206 40 0 IIABRM COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NCc3ccco3)ccc2c1 ZINC000223751678 557509084 /nfs/dbraw/zinc/50/90/84/557509084.db2.gz QNKDRMQBCPXJIG-UHFFFAOYSA-N -1 0 436.489 4.172 40 0 IIABRM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Br)c(Cl)c2)c1 ZINC000223841397 557519502 /nfs/dbraw/zinc/51/95/02/557519502.db2.gz RBPWVZBCXSVSQM-UHFFFAOYSA-N -1 0 439.114 4.343 40 0 IIABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccc(Cl)cc2)cc1 ZINC000223933563 557530822 /nfs/dbraw/zinc/53/08/22/557530822.db2.gz VWTXYQVGGTVJKE-UHFFFAOYSA-N -1 0 428.941 4.422 40 0 IIABRM O=C(NCCOc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223955678 557534078 /nfs/dbraw/zinc/53/40/78/557534078.db2.gz AGFLBTLCPJUUBW-UHFFFAOYSA-N -1 0 448.903 4.089 40 0 IIABRM O=C([O-])c1cc(NC(=O)[C@H]2CCCC[C@H]2C(=O)OCC(F)(F)C(F)F)ccc1Cl ZINC000004482426 557536400 /nfs/dbraw/zinc/53/64/00/557536400.db2.gz ABFRPPIPWDCIKF-WDEREUQCSA-N -1 0 439.789 4.227 40 0 IIABRM CCCCc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000224275384 557584224 /nfs/dbraw/zinc/58/42/24/557584224.db2.gz JXMHHTSHPIGRFV-UHFFFAOYSA-N -1 0 430.555 4.242 40 0 IIABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)s1 ZINC000224474147 557610086 /nfs/dbraw/zinc/61/00/86/557610086.db2.gz CZZLNTMCKDUQSY-UHFFFAOYSA-N -1 0 438.918 4.133 40 0 IIABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000034869283 568622650 /nfs/dbraw/zinc/62/26/50/568622650.db2.gz PFCPZBICWQHMEZ-UHFFFAOYSA-N -1 0 442.353 4.134 40 0 IIABRM Cc1ccc(Nc2ncc(C(=O)N(CC(=O)[O-])Cc3ccc(F)cc3Cl)c(C)n2)cc1 ZINC000257214761 568671951 /nfs/dbraw/zinc/67/19/51/568671951.db2.gz CNISNHOIYNRROT-UHFFFAOYSA-N -1 0 442.878 4.357 40 0 IIABRM Cc1nc2cc(C(=O)N(CCc3ccc(F)cc3)CC(=O)[O-])ccc2n1-c1ccccc1 ZINC000257223161 568675637 /nfs/dbraw/zinc/67/56/37/568675637.db2.gz DWEFMNSHAVKYQA-UHFFFAOYSA-N -1 0 431.467 4.243 40 0 IIABRM COc1ccc(CN(Cc2ccccc2OC)C(=O)COc2cc(C)ccc2C(=O)[O-])cc1 ZINC000257261609 568693888 /nfs/dbraw/zinc/69/38/88/568693888.db2.gz LIBRDZZMLFNEBY-UHFFFAOYSA-N -1 0 449.503 4.318 40 0 IIABRM COc1ccccc1CN(CC(=O)[O-])C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 ZINC000257273240 568699171 /nfs/dbraw/zinc/69/91/71/568699171.db2.gz NFUWCTRIELWYCW-UHFFFAOYSA-N -1 0 429.476 4.070 40 0 IIABRM CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCCN(C(=O)c4cccc(F)c4C(=O)[O-])[C@H]3C[C@@H]21 ZINC000257278113 568701321 /nfs/dbraw/zinc/70/13/21/568701321.db2.gz OAUZRPFROADTIU-JXYHXMIBSA-N -1 0 439.483 4.446 40 0 IIABRM O=C([O-])CN(CCc1ccccc1F)C(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000257279828 568702146 /nfs/dbraw/zinc/70/21/46/568702146.db2.gz OIIYTMDIGCESLQ-UHFFFAOYSA-N -1 0 425.431 4.313 40 0 IIABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(F)cc3)ccc2n1Cc1ccccc1 ZINC000257304167 568712979 /nfs/dbraw/zinc/71/29/79/568712979.db2.gz SKHOFYUCIMXRQN-UHFFFAOYSA-N -1 0 431.467 4.259 40 0 IIABRM CCn1cc(Br)c(-c2nnc([N-]c3ccn(Cc4ccccc4)n3)s2)n1 ZINC000002730777 568788953 /nfs/dbraw/zinc/78/89/53/568788953.db2.gz BYUKXRJWVNBQDH-UHFFFAOYSA-N -1 0 430.335 4.172 40 0 IIABRM C[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1 ZINC000017098106 569174043 /nfs/dbraw/zinc/17/40/43/569174043.db2.gz SOLLDPBTSPAZCM-BPUTZDHNSA-N -1 0 432.586 4.375 40 0 IIABRM CCc1ccc(N2C(=O)/C(=C/c3ccc(O[C@@H](C)CC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000010131182 569221614 /nfs/dbraw/zinc/22/16/14/569221614.db2.gz ZDMRCXOZTLCZNX-SJPXOZHESA-N -1 0 438.549 4.266 40 0 IIABRM CC(=O)O[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@@H](C)CCC(=O)[O-])CC[C@H]3[C@H]12 ZINC000019897771 291378504 /nfs/dbraw/zinc/37/85/04/291378504.db2.gz XQVPUYVJDCWVQR-QOMCDBJLSA-N -1 0 448.600 4.228 40 0 biogenic,in-vitro IIABRM CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020460464 519847655 /nfs/dbraw/zinc/84/76/55/519847655.db2.gz UTRKHHXQZONIBL-KRWDZBQOSA-N -1 0 439.537 4.412 40 0 IIABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)c(C)c1 ZINC000225185602 522223102 /nfs/dbraw/zinc/22/31/02/522223102.db2.gz VBLVORPFGPZFLJ-UHFFFAOYSA-N -1 0 438.549 4.085 40 0 IIABRM CCc1c(C)sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1C(=O)NC1CCCCC1 ZINC000035897767 523716219 /nfs/dbraw/zinc/71/62/19/523716219.db2.gz REVIYHNBHXJQAC-NONVJHHQSA-N -1 0 430.570 4.143 40 0 IIABRM Cc1ccc(NC(=O)c2c(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])sc3c2CCC3)cc1 ZINC000035897727 525228973 /nfs/dbraw/zinc/22/89/73/525228973.db2.gz MQZBANPDYRXHMJ-CFGMGRTJSA-N -1 0 436.533 4.259 40 0 IIABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 ZINC000020451208 525615956 /nfs/dbraw/zinc/61/59/56/525615956.db2.gz BDJIJFZVXWSXKI-UHFFFAOYSA-N -1 0 449.532 4.175 40 0 IIABRM C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020454580 525940182 /nfs/dbraw/zinc/94/01/82/525940182.db2.gz QLUGQFLNVNLUDZ-KRWDZBQOSA-N -1 0 447.516 4.442 40 0 IIABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2 ZINC000035897643 526336754 /nfs/dbraw/zinc/33/67/54/526336754.db2.gz QXRPMRAPSOBWHP-CFGMGRTJSA-N -1 0 442.581 4.151 40 0 IIABRM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2OC)ccc1C ZINC000001434084 555696600 /nfs/dbraw/zinc/69/66/00/555696600.db2.gz QEYGEODWUUXGJV-UHFFFAOYSA-N -1 0 426.494 4.065 40 0 IIABRM O=C([O-])C[C@@H]1S[C@]2(c3ccccc3N(Cc3ccccc3)C2=O)N(c2ccccc2)C1=O ZINC000001608185 555705750 /nfs/dbraw/zinc/70/57/50/555705750.db2.gz PBZAJLFFPIYTHM-OFVILXPXSA-N -1 0 444.512 4.010 40 0 IIABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2cccc(Br)c2)cc1 ZINC000408561320 555903186 /nfs/dbraw/zinc/90/31/86/555903186.db2.gz HSDDZXYRMMXNKL-UHFFFAOYSA-N -1 0 443.297 4.327 40 0 IIABRM CCCOc1c(I)cc(CNc2cccc(C(=O)[O-])c2)cc1OC ZINC000408607241 555967406 /nfs/dbraw/zinc/96/74/06/555967406.db2.gz JGNYHFJDMXNDAA-UHFFFAOYSA-N -1 0 441.265 4.399 40 0 IIABRM COC(=O)c1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1 ZINC000408630741 556001789 /nfs/dbraw/zinc/00/17/89/556001789.db2.gz CHFDCNCJMSICCY-SXGWCWSVSA-N -1 0 445.884 4.138 40 0 IIABRM CCc1nnc(S/C(=C\c2cc(Br)c(N3CCCCC3)o2)C(=O)[O-])o1 ZINC000408631868 556003575 /nfs/dbraw/zinc/00/35/75/556003575.db2.gz MMEQGIRDHGMJQG-XFXZXTDPSA-N -1 0 428.308 4.196 40 0 IIABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(C)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634949 556011805 /nfs/dbraw/zinc/01/18/05/556011805.db2.gz YGFVQAXCHGXINP-LSCVHKIXSA-N -1 0 428.466 4.289 40 0 IIABRM COc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c(OC)c1OC ZINC000408635267 556012482 /nfs/dbraw/zinc/01/24/82/556012482.db2.gz YTHOJRDJMWIQFL-GDNBJRDFSA-N -1 0 447.900 4.369 40 0 IIABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)[nH]c4ccccc43)C(=O)[O-])n[nH]2)c1 ZINC000408635291 556012490 /nfs/dbraw/zinc/01/24/90/556012490.db2.gz ZXMQMISDFKFMAD-ODLFYWEKSA-N -1 0 436.493 4.496 40 0 IIABRM Cc1c(Cl)cccc1NC(=O)c1ccccc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000408671148 556060793 /nfs/dbraw/zinc/06/07/93/556060793.db2.gz KAHSILCZTAJOKT-UHFFFAOYSA-N -1 0 434.835 4.400 40 0 IIABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc(F)cc1 ZINC000032116669 556532430 /nfs/dbraw/zinc/53/24/30/556532430.db2.gz FVJNLGPABIAJFZ-UHFFFAOYSA-N -1 0 448.111 4.183 40 0 IIABRM O=C([O-])[C@@H](CCCNC(=O)Nc1ccc(Cl)cc1)NC(=O)Nc1ccc(Cl)cc1 ZINC000016428382 556607110 /nfs/dbraw/zinc/60/71/10/556607110.db2.gz NVHLLUULJLVCAU-MRXNPFEDSA-N -1 0 439.299 4.170 40 0 IIABRM O=C([O-])[C@@H](Cc1ccccc1)n1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O ZINC000040397311 556639520 /nfs/dbraw/zinc/63/95/20/556639520.db2.gz HNDIDXGIMPOOHE-OAQYLSRUSA-N -1 0 444.878 4.233 40 0 IIABRM CCOc1ccccc1-c1cc(-c2cc(CC(=O)[O-])ccc2OCC)nn1C[C@@H](O)CC ZINC000257326877 556705157 /nfs/dbraw/zinc/70/51/57/556705157.db2.gz WYYVDJVPVFXXQW-SFHVURJKSA-N -1 0 438.524 4.413 40 0 IIABRM CN(CCOc1ccccc1F)c1ncc(C(=O)[O-])c(COc2ccccc2Cl)n1 ZINC000257255378 556711988 /nfs/dbraw/zinc/71/19/88/556711988.db2.gz KHEWJYHUKDWBFI-UHFFFAOYSA-N -1 0 431.851 4.062 40 0 IIABRM CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000064858127 556828078 /nfs/dbraw/zinc/82/80/78/556828078.db2.gz OTZRAYGBFWZKMX-VTWKBOBVSA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C=C/C=C/C(=O)[O-] ZINC000067665364 556845830 /nfs/dbraw/zinc/84/58/30/556845830.db2.gz FIBVJHCNQMLPMG-NRIIQWGUSA-N -1 0 445.516 4.012 40 0 in-vitro IIABRM O=C([O-])c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)c1 ZINC000408918779 556891397 /nfs/dbraw/zinc/89/13/97/556891397.db2.gz PAHIWXASUNHXNM-CCQQUTMYSA-N -1 0 429.859 4.132 40 0 IIABRM O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)c1 ZINC000408918780 556891429 /nfs/dbraw/zinc/89/14/29/556891429.db2.gz PAHIWXASUNHXNM-HRZAVBMWSA-N -1 0 429.859 4.132 40 0 IIABRM COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408964553 556902291 /nfs/dbraw/zinc/90/22/91/556902291.db2.gz DNJLNMUAMLRORL-ODLFYWEKSA-N -1 0 427.478 4.417 40 0 IIABRM COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409004862 556915320 /nfs/dbraw/zinc/91/53/20/556915320.db2.gz BTWUMIIFOBEIRU-BOPFTXTBSA-N -1 0 447.896 4.091 40 0 IIABRM O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1c1cccc([N-]c2nncs2)n1 ZINC000072375436 556951269 /nfs/dbraw/zinc/95/12/69/556951269.db2.gz UJCUSVSRQGRYIM-FQEVSTJZSA-N -1 0 434.569 4.183 40 0 IIABRM O=C(CSCc1ccccc1Cl)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020038332 556970902 /nfs/dbraw/zinc/97/09/02/556970902.db2.gz WEKHUZJHBRSPAZ-UHFFFAOYSA-N -1 0 447.969 4.408 40 0 IIABRM Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C2=O)c1 ZINC000409229119 557015581 /nfs/dbraw/zinc/01/55/81/557015581.db2.gz JZITVCFFJXPNFK-OEAKJJBVSA-N -1 0 442.471 4.365 40 0 IIABRM CCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000409235147 557026235 /nfs/dbraw/zinc/02/62/35/557026235.db2.gz AOLPKDBHGXOCSH-XDHOZWIPSA-N -1 0 427.478 4.419 40 0 IIABRM CCOc1ccc(NC(=O)[C@@H](C)Sc2ccc(NC(=O)/C=C(\C)C(=O)[O-])cc2)cc1 ZINC000211510761 557120380 /nfs/dbraw/zinc/12/03/80/557120380.db2.gz UKPFWYXJSVONBK-SZGUKTLCSA-N -1 0 428.510 4.174 40 0 IIABRM CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)[O-])cc2)=N[C@H]1c1ccc(F)cc1 ZINC000103828482 557139619 /nfs/dbraw/zinc/13/96/19/557139619.db2.gz WJYZLIUSQZIAHE-IBGZPJMESA-N -1 0 428.485 4.295 40 0 IIABRM COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000216290559 557142351 /nfs/dbraw/zinc/14/23/51/557142351.db2.gz HPHTYMDGOLYBEI-OAHLLOKOSA-N -1 0 443.550 4.010 40 0 IIABRM Cc1ccccc1OC[C@@H](C)NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000218802479 557217078 /nfs/dbraw/zinc/21/70/78/557217078.db2.gz ZEBZPFBPIGYPGE-MRXNPFEDSA-N -1 0 430.551 4.055 40 0 IIABRM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000100068901 557239639 /nfs/dbraw/zinc/23/96/39/557239639.db2.gz NJCHQDQKJAMHJX-MRXNPFEDSA-N -1 0 432.505 4.160 40 0 IIABRM COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000223071171 557425763 /nfs/dbraw/zinc/42/57/63/557425763.db2.gz NAISBTCIEWWAAP-RTWAWAEBSA-N -1 0 437.521 4.049 40 0 IIABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)s2)cc1 ZINC000223125240 557435271 /nfs/dbraw/zinc/43/52/71/557435271.db2.gz BUCGAKVCJHVSHA-UHFFFAOYSA-N -1 0 443.337 4.206 40 0 IIABRM Cc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1Cl ZINC000223295184 557456513 /nfs/dbraw/zinc/45/65/13/557456513.db2.gz UVSYUVQHEQZUIA-UHFFFAOYSA-N -1 0 443.337 4.206 40 0 IIABRM CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)cc1 ZINC000223310288 557457680 /nfs/dbraw/zinc/45/76/80/557457680.db2.gz HFRHBYUVSWHXGG-UHFFFAOYSA-N -1 0 426.563 4.317 40 0 IIABRM Cc1cc(C)cc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])c1 ZINC000016269273 557471405 /nfs/dbraw/zinc/47/14/05/557471405.db2.gz ZFRVEPGRPCYTPO-UHFFFAOYSA-N -1 0 427.309 4.200 40 0 IIABRM CCCSc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)s1 ZINC000225074670 557685396 /nfs/dbraw/zinc/68/53/96/557685396.db2.gz MSHRXVNBWVNRDE-UHFFFAOYSA-N -1 0 440.597 4.155 40 0 IIABRM Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2Sc2ccccc2)C(=O)[O-])cc1 ZINC000225167138 557695170 /nfs/dbraw/zinc/69/51/70/557695170.db2.gz JHVIDNXAIRKUAA-NRFANRHFSA-N -1 0 441.574 4.463 40 0 IIABRM CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C(=O)[O-])c2C(N)=O)C1 ZINC000225755122 557773483 /nfs/dbraw/zinc/77/34/83/557773483.db2.gz DXCGBDPTXJYQOF-AVKRCAIGSA-N -1 0 444.597 4.240 40 0 IIABRM C[C@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1 ZINC000225764172 557774341 /nfs/dbraw/zinc/77/43/41/557774341.db2.gz FAAHUNQTHDRRLO-SCCROHOISA-N -1 0 442.581 4.007 40 0 IIABRM CCCCc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000225845268 557784462 /nfs/dbraw/zinc/78/44/62/557784462.db2.gz DNNJZRIDSJXBIZ-UHFFFAOYSA-N -1 0 430.555 4.242 40 0 IIABRM Cc1ccc(S(=O)(=O)N(C)[C@H](Cc2ccc(Oc3ccccc3)cc2)C(=O)[O-])cc1 ZINC000260677495 557840399 /nfs/dbraw/zinc/84/03/99/557840399.db2.gz GUKSDFNKQFJHNI-JOCHJYFZSA-N -1 0 425.506 4.104 40 0 IIABRM CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(C(=O)c4cccc(C(=O)[O-])c4)[C@H]3C[C@@H]21 ZINC000257209018 568669171 /nfs/dbraw/zinc/66/91/71/568669171.db2.gz BOPWOQNMRNDGNK-JYAXBFRTSA-N -1 0 437.492 4.012 40 0 IIABRM O=C([O-])CN(Cc1ccc(F)c(Cl)c1)C(=O)c1ccnc(Cc2cccc(F)c2)c1 ZINC000257213808 568671437 /nfs/dbraw/zinc/67/14/37/568671437.db2.gz CJECAPUWCZUCNH-UHFFFAOYSA-N -1 0 430.838 4.331 40 0 IIABRM CCOc1ccccc1CN(Cc1ccccc1)C(=O)COc1c(OC)cccc1C(=O)[O-] ZINC000257225016 568676398 /nfs/dbraw/zinc/67/63/98/568676398.db2.gz FELZSIHQSFTCMQ-UHFFFAOYSA-N -1 0 449.503 4.400 40 0 IIABRM CN(CCOc1ccccc1F)c1ncc(C(=O)[O-])c(COc2ccc(F)c(Cl)c2)n1 ZINC000257227106 568677592 /nfs/dbraw/zinc/67/75/92/568677592.db2.gz FNRGYHTYGDBLIH-UHFFFAOYSA-N -1 0 449.841 4.201 40 0 IIABRM O=C([N-]S(=O)(=O)c1cccc(Br)c1)c1cc(-n2cccc2)ccc1Cl ZINC000257311457 568715976 /nfs/dbraw/zinc/71/59/76/568715976.db2.gz UJNRBGDLVNDEFW-UHFFFAOYSA-N -1 0 439.718 4.012 40 0 IIABRM O=C([O-])CCN(CCc1ccccc1)C(=O)CCCn1c2ccccc2nc1C(F)(F)F ZINC000257317619 568718865 /nfs/dbraw/zinc/71/88/65/568718865.db2.gz VKNGYJINVUADAD-UHFFFAOYSA-N -1 0 447.457 4.381 40 0 IIABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(Br)s2)sc2c1CCC2 ZINC000320828408 568795826 /nfs/dbraw/zinc/79/58/26/568795826.db2.gz QEIXJBKRNZTSDB-UHFFFAOYSA-N -1 0 436.374 4.038 40 0 IIABRM CN(C)c1nc(N2CCCCC2)ncc1[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000224345298 568922845 /nfs/dbraw/zinc/92/28/45/568922845.db2.gz YVALSMFKHNRSAX-UHFFFAOYSA-N -1 0 437.569 4.001 40 0 IIABRM CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)c1 ZINC000085342869 569170064 /nfs/dbraw/zinc/17/00/64/569170064.db2.gz KGIAPXIGUAKCCG-UHFFFAOYSA-N -1 0 437.315 4.063 40 0 IIABRM CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)cc1 ZINC000085342849 569170076 /nfs/dbraw/zinc/17/00/76/569170076.db2.gz ILMIHGHVEFOVHM-UHFFFAOYSA-N -1 0 437.315 4.061 40 0 IIABRM C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1 ZINC000017098104 569174048 /nfs/dbraw/zinc/17/40/48/569174048.db2.gz SOLLDPBTSPAZCM-IMJJTQAJSA-N -1 0 432.586 4.375 40 0 IIABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 ZINC000028207008 569242815 /nfs/dbraw/zinc/24/28/15/569242815.db2.gz PUHYMFADHDEIBB-QGZVFWFLSA-N -1 0 436.533 4.396 40 0 IIABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000034718557 569247343 /nfs/dbraw/zinc/24/73/43/569247343.db2.gz FVBQDYQUYBGHFK-UHFFFAOYSA-N -1 0 442.353 4.134 40 0 IIABRM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1Br ZINC000034738416 569247478 /nfs/dbraw/zinc/24/74/78/569247478.db2.gz AHTNTKQSLOXETC-NTEUORMPSA-N -1 0 431.242 4.109 40 0 IIABRM COc1cc([C@@H]2N=C(SCCC(=O)[O-])NC(C)=C2C(=O)Nc2ccccc2)ccc1C ZINC000107925876 569251594 /nfs/dbraw/zinc/25/15/94/569251594.db2.gz YRKGNOUGKOYWMG-NRFANRHFSA-N -1 0 439.537 4.125 40 0 IIABRM C[C@H](NC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl)C(=O)[O-] ZINC000062715861 569288678 /nfs/dbraw/zinc/28/86/78/569288678.db2.gz ZFBCXUJAHPBYOX-LZGFCCKTSA-N -1 0 438.705 4.284 40 0 IIABRM Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)ccc1F ZINC000329029816 569584000 /nfs/dbraw/zinc/58/40/00/569584000.db2.gz QBXFTBWGFLECAC-UHFFFAOYSA-N -1 0 436.365 4.730 40 0 IIABRM O=C(CCSCc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020483148 526540276 /nfs/dbraw/zinc/54/02/76/526540276.db2.gz IOVKSDZHSJLKPJ-UHFFFAOYSA-N -1 0 427.551 4.144 40 0 IIABRM O=C([O-])c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)o1 ZINC000408541822 555790115 /nfs/dbraw/zinc/79/01/15/555790115.db2.gz HVTFQGGPCZVQHG-NDENLUEZSA-N -1 0 441.443 4.074 40 0 IIABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1 ZINC000408556926 555894545 /nfs/dbraw/zinc/89/45/45/555894545.db2.gz FICVMGAFSLPBQN-UHFFFAOYSA-N -1 0 440.521 4.374 40 0 IIABRM O=C([O-])CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccccc1O ZINC000408563052 555906749 /nfs/dbraw/zinc/90/67/49/555906749.db2.gz TWQRZZJNKFPDMI-UHFFFAOYSA-N -1 0 429.270 4.024 40 0 IIABRM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4CC5(CC[C@]4(C)[C@@H]3CC(=O)[C@]12C)OCCO5 ZINC000003850236 555948946 /nfs/dbraw/zinc/94/89/46/555948946.db2.gz HYUJAFGLMLNLSV-XBZQXASVSA-N -1 0 446.584 4.247 40 0 IIABRM O=C([O-])CC[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000408604866 555975681 /nfs/dbraw/zinc/97/56/81/555975681.db2.gz FOPWIHCYVQUTJB-LJQANCHMSA-N -1 0 439.314 4.496 40 0 IIABRM CC(C)(C)c1ccc(C(=O)N2CCN([C@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1 ZINC000408608103 555978844 /nfs/dbraw/zinc/97/88/44/555978844.db2.gz MRRVWJKMCBNPNQ-JOCHJYFZSA-N -1 0 426.532 4.487 40 0 IIABRM CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000004556729 556001140 /nfs/dbraw/zinc/00/11/40/556001140.db2.gz OTZRAYGBFWZKMX-RDFCXNCNSA-N -1 0 439.618 4.311 40 0 IIABRM COc1ccc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])c(C)c1 ZINC000408631461 556002856 /nfs/dbraw/zinc/00/28/56/556002856.db2.gz DZKNOVUFGAFRCX-ZDLGFXPLSA-N -1 0 427.482 4.024 40 0 IIABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc3c(c2)OCCO3)C(=O)[O-])n[nH]1 ZINC000408631497 556002871 /nfs/dbraw/zinc/00/28/71/556002871.db2.gz JPJWQSIXEGWLNP-MFOYZWKCSA-N -1 0 445.884 4.123 40 0 IIABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(C)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632144 556005257 /nfs/dbraw/zinc/00/52/57/556005257.db2.gz HQDACUGRQNFTHB-LSCVHKIXSA-N -1 0 427.482 4.024 40 0 IIABRM O=C([O-])/C(=C/c1ccc(N2CCOCC2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634108 556010652 /nfs/dbraw/zinc/01/06/52/556010652.db2.gz PECXRUQZPINCIS-PTNGSMBKSA-N -1 0 433.873 4.037 40 0 IIABRM O=C(CSCc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000030870522 556513434 /nfs/dbraw/zinc/51/34/34/556513434.db2.gz XVAQWEBRQJRRLA-UHFFFAOYSA-N -1 0 447.969 4.408 40 0 IIABRM CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](SC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000013540464 556513566 /nfs/dbraw/zinc/51/35/66/556513566.db2.gz OTZRAYGBFWZKMX-FGYPYEKDSA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 ZINC000015437452 556527896 /nfs/dbraw/zinc/52/78/96/556527896.db2.gz SQAFFITVHDHWFM-OAHLLOKOSA-N -1 0 444.484 4.041 40 0 IIABRM CNC(=O)c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)ccc1OC ZINC000013681497 556557042 /nfs/dbraw/zinc/55/70/42/556557042.db2.gz DBUQEJDTCINSNN-UHFFFAOYSA-N -1 0 446.912 4.301 40 0 IIABRM Cc1nn2c(ncc3c(=O)n([C@H](Cc4ccccc4)C(=O)[O-])ccc32)c1-c1ccc(F)cc1 ZINC000040396966 556639212 /nfs/dbraw/zinc/63/92/12/556639212.db2.gz ZTZSVFZYNDEABL-OAQYLSRUSA-N -1 0 442.450 4.027 40 0 IIABRM O=C1OC(Cc2ccccc2)=N/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000408838849 556868159 /nfs/dbraw/zinc/86/81/59/556868159.db2.gz JGBBUBIJPDRUKN-RIYZIHGNSA-N -1 0 437.087 4.456 40 0 IIABRM O=C([O-])CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc(F)cc1 ZINC000408972189 556903086 /nfs/dbraw/zinc/90/30/86/556903086.db2.gz NFFKJUFTUVRXFT-UHFFFAOYSA-N -1 0 431.261 4.458 40 0 IIABRM Cc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 ZINC000408974423 556905118 /nfs/dbraw/zinc/90/51/18/556905118.db2.gz YYPJWRKKSDYBRJ-NRFANRHFSA-N -1 0 449.532 4.054 40 0 IIABRM COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409018199 556919795 /nfs/dbraw/zinc/91/97/95/556919795.db2.gz YLJGNEJOFYZTAG-KVMVOAJRSA-N -1 0 427.478 4.092 40 0 IIABRM O=C([O-])CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O ZINC000409127221 556965803 /nfs/dbraw/zinc/96/58/03/556965803.db2.gz CBUOOBJECKZOQK-GIJQJNRQSA-N -1 0 426.881 4.464 40 0 IIABRM 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Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2Cl)c1 ZINC000014153334 557423873 /nfs/dbraw/zinc/42/38/73/557423873.db2.gz FNMNUCCZBMJMEI-UHFFFAOYSA-N -1 0 429.929 4.083 40 0 IIABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1nnc(-c2ccc(C)cc2)s1 ZINC000223292631 557456503 /nfs/dbraw/zinc/45/65/03/557456503.db2.gz NUNUWKLZQPBAIY-UHFFFAOYSA-N -1 0 440.344 4.085 40 0 IIABRM O=c1[nH]c2cc(Cl)c(S(=O)(=O)[N-]c3ccc(OCc4ccccc4)cc3)cc2o1 ZINC000223327363 557459536 /nfs/dbraw/zinc/45/95/36/557459536.db2.gz ICOJDWHJNFOWTP-UHFFFAOYSA-N -1 0 430.869 4.154 40 0 IIABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(C)cc1 ZINC000223376327 557464530 /nfs/dbraw/zinc/46/45/30/557464530.db2.gz UUYCYPSIVKALSW-UHFFFAOYSA-N -1 0 436.533 4.397 40 0 IIABRM CSc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(I)cc1 ZINC000223435419 557471767 /nfs/dbraw/zinc/47/17/67/557471767.db2.gz PUHFDZMNMURRQD-UHFFFAOYSA-N -1 0 439.727 4.467 40 0 IIABRM Cc1ccc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1C ZINC000016312577 557472301 /nfs/dbraw/zinc/47/23/01/557472301.db2.gz WFMIGNBVOMBZRR-UHFFFAOYSA-N -1 0 427.309 4.200 40 0 IIABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)C34CC5C[C@H](C3)CC[C@@H](C5)C4)cc2)n1 ZINC000016778747 557475593 /nfs/dbraw/zinc/47/55/93/557475593.db2.gz FEORCVBEUPSTEN-DPFRCYKMSA-N -1 0 440.569 4.131 40 0 IIABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2cccc3ccccc32)s1)c1ccccc1Cl ZINC000223673220 557500347 /nfs/dbraw/zinc/50/03/47/557500347.db2.gz PLZSZSYTSBHPJE-UHFFFAOYSA-N -1 0 444.925 4.398 40 0 IIABRM CCc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)ccc1OC ZINC000223682378 557501539 /nfs/dbraw/zinc/50/15/39/557501539.db2.gz IKKLLIYKPDCLSI-UHFFFAOYSA-N -1 0 438.549 4.031 40 0 IIABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCOc2ccc(C)cc2C)cc1 ZINC000223934958 557531028 /nfs/dbraw/zinc/53/10/28/557531028.db2.gz SAYLFQPEINTCBP-UHFFFAOYSA-N -1 0 438.549 4.221 40 0 IIABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3)ccc2Cl)cc1 ZINC000223960386 557534901 /nfs/dbraw/zinc/53/49/01/557534901.db2.gz YSHCICFVPFNSKF-UHFFFAOYSA-N -1 0 444.940 4.258 40 0 IIABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c(OC)c1 ZINC000224524984 557616393 /nfs/dbraw/zinc/61/63/93/557616393.db2.gz QOAGNJRJVMALRF-UHFFFAOYSA-N -1 0 446.912 4.410 40 0 IIABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(Cl)c(Cl)c3)s2)c1 ZINC000224649039 557635855 /nfs/dbraw/zinc/63/58/55/557635855.db2.gz XKGIDAUHAZVKDK-UHFFFAOYSA-N -1 0 443.337 4.206 40 0 IIABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 ZINC000225024244 557679169 /nfs/dbraw/zinc/67/91/69/557679169.db2.gz HZDXRQZUKFPHBD-YADHBBJMSA-N -1 0 432.549 4.486 40 0 IIABRM O=C([O-])C[C@@H](NC(=S)Nc1ccc(Oc2ccccc2)nn1)c1ccc(Cl)cc1 ZINC000225222022 557701795 /nfs/dbraw/zinc/70/17/95/557701795.db2.gz FYCWEIOGWTYMHY-MRXNPFEDSA-N -1 0 428.901 4.425 40 0 IIABRM CC(C)CSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)s1 ZINC000225720344 557768317 /nfs/dbraw/zinc/76/83/17/557768317.db2.gz HXPHRSLSWOGXKY-UHFFFAOYSA-N -1 0 444.629 4.044 40 0 IIABRM COc1ccc(Cl)cc1C(=O)NC(=S)Nc1c(Cl)cc(C(=O)[O-])cc1Cl ZINC000059843159 557827654 /nfs/dbraw/zinc/82/76/54/557827654.db2.gz SMQDQTZCAMHQLI-UHFFFAOYSA-N -1 0 433.700 4.480 40 0 IIABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1 ZINC000260927009 568630713 /nfs/dbraw/zinc/63/07/13/568630713.db2.gz XTPQYGZSWLUUQN-VOQZNFBZSA-N -1 0 449.532 4.191 40 0 IIABRM COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCCC(=O)[O-])CC3)[C@H](C)O[C@H]21 ZINC000257214545 568671755 /nfs/dbraw/zinc/67/17/55/568671755.db2.gz CMJZPWUPQJXNDT-SGXKBVARSA-N -1 0 445.556 4.196 40 0 IIABRM CCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccccc2OC)n(C[C@H](O)CC)n1 ZINC000257273711 568699550 /nfs/dbraw/zinc/69/95/50/568699550.db2.gz NHVYZSBJUCYKPT-GOSISDBHSA-N -1 0 438.524 4.413 40 0 IIABRM O=C([O-])CN(Cc1ccc(F)cc1Cl)C(=O)c1ccnc(Cc2cccc(F)c2)c1 ZINC000257329351 568723935 /nfs/dbraw/zinc/72/39/35/568723935.db2.gz XJNUFIFGPCXPFW-UHFFFAOYSA-N -1 0 430.838 4.331 40 0 IIABRM CC(C)[C@@H](CO)n1cc(C(=O)[O-])c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21 ZINC000077287160 568785135 /nfs/dbraw/zinc/78/51/35/568785135.db2.gz KIMVXGKCDWQKOQ-LJQANCHMSA-N -1 0 435.854 4.412 40 0 in-vitro IIABRM Cc1ccc(NC(=O)COc2c(Br)cc(C(=O)[O-])cc2Br)cc1 ZINC000217735987 569180018 /nfs/dbraw/zinc/18/00/18/569180018.db2.gz OQNJOFCSRMXIKE-UHFFFAOYSA-N -1 0 443.091 4.236 40 0 IIABRM CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000010130665 569221571 /nfs/dbraw/zinc/22/15/71/569221571.db2.gz SYPYHCLTJRZURZ-RKPNYOAGSA-N -1 0 428.872 4.192 40 0 IIABRM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OC ZINC000010131127 569221618 /nfs/dbraw/zinc/22/16/18/569221618.db2.gz SEWLBXWDRGMUSM-MHWRWJLKSA-N -1 0 444.940 4.141 40 0 IIABRM C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)C1=O ZINC000034718852 569247398 /nfs/dbraw/zinc/24/73/98/569247398.db2.gz MEJOEJIMCWQIIT-XACIZNRCSA-N -1 0 429.450 4.176 40 0 IIABRM COc1cc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])ccc1OCc1ccccc1C ZINC000062715173 569288586 /nfs/dbraw/zinc/28/85/86/569288586.db2.gz DTTNGHXMYOVFFT-SERSOLAASA-N -1 0 445.515 4.408 40 0 IIABRM O=C([O-])c1ccccc1[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2ON1c1ccccc1 ZINC000009479114 569296614 /nfs/dbraw/zinc/29/66/14/569296614.db2.gz PYZFNPKDFMBVOX-QHAWAJNXSA-N -1 0 448.862 4.089 40 0 IIABRM O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000003947405 569457084 /nfs/dbraw/zinc/45/70/84/569457084.db2.gz AWDXDWFKEIHFHY-UHFFFAOYSA-N -1 0 445.928 4.334 40 0 IIABRM Cc1nc([N-]c2nc3ccccc3o2)nc(C)c1C(=O)N1CCN(c2ccccc2F)CC1 ZINC000009937526 132332197 /nfs/dbraw/zinc/33/21/97/132332197.db2.gz LEDGVEYRRWZLKE-UHFFFAOYSA-N -1 0 446.486 4.080 40 0 IIABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(F)cc1 ZINC000035897934 521768555 /nfs/dbraw/zinc/76/85/55/521768555.db2.gz KHBDOFMETVJAIT-GFOFROLCSA-N -1 0 429.469 4.111 40 0 IIABRM Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c1 ZINC000020462180 524251574 /nfs/dbraw/zinc/25/15/74/524251574.db2.gz DBFTYKFYMBYLOM-GOSISDBHSA-N -1 0 439.537 4.214 40 0 IIABRM COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000020454315 524435234 /nfs/dbraw/zinc/43/52/34/524435234.db2.gz UCVACEXRGLXJRU-UHFFFAOYSA-N -1 0 444.940 4.422 40 0 IIABRM Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000020492901 525668880 /nfs/dbraw/zinc/66/88/80/525668880.db2.gz JEHNHBAKFQHOBG-MRXNPFEDSA-N -1 0 427.551 4.310 40 0 IIABRM O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020483949 526446381 /nfs/dbraw/zinc/44/63/81/526446381.db2.gz PIVNIBVORCTUGG-UHFFFAOYSA-N -1 0 445.928 4.334 40 0 IIABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2C)c1 ZINC000408559063 555898612 /nfs/dbraw/zinc/89/86/12/555898612.db2.gz LABIXSGAGLKITP-UHFFFAOYSA-N -1 0 440.521 4.455 40 0 IIABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1 ZINC000408613864 555984320 /nfs/dbraw/zinc/98/43/20/555984320.db2.gz WQFRCTJGWXQEMW-KRWDZBQOSA-N -1 0 446.569 4.021 40 0 IIABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)c1 ZINC000408625911 555996453 /nfs/dbraw/zinc/99/64/53/555996453.db2.gz UNONLFIOMXXQNS-UHFFFAOYSA-N -1 0 426.494 4.065 40 0 IIABRM CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000004629873 556004642 /nfs/dbraw/zinc/00/46/42/556004642.db2.gz OTZRAYGBFWZKMX-FRFVZSDQSA-N -1 0 439.618 4.311 40 0 endogenous,in-man IIABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc3c(c2)OCO3)C(=O)[O-])o1 ZINC000408633030 556007306 /nfs/dbraw/zinc/00/73/06/556007306.db2.gz LDPWQRMCCUIKMH-APSNUPSMSA-N -1 0 432.841 4.345 40 0 IIABRM CCc1nc(SC(=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633366 556007891 /nfs/dbraw/zinc/00/78/91/556007891.db2.gz XZBNYLUWXUVNIU-WQRHYEAKSA-N -1 0 429.473 4.312 40 0 IIABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OC)c2OC)C(=O)[O-])n[nH]1 ZINC000408633402 556007917 /nfs/dbraw/zinc/00/79/17/556007917.db2.gz YCNMXCKGULCRLD-SXGWCWSVSA-N -1 0 447.900 4.369 40 0 IIABRM Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c1 ZINC000408670863 556058689 /nfs/dbraw/zinc/05/86/89/556058689.db2.gz JNBRJSFMHGTCFZ-UHFFFAOYSA-N -1 0 434.835 4.400 40 0 IIABRM O=C(CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O)N1CCCCCC1 ZINC000035316622 556078143 /nfs/dbraw/zinc/07/81/43/556078143.db2.gz UGMQVTDFXAUDTR-ZROIWOOFSA-N -1 0 429.325 4.138 40 0 IIABRM CC(C)(C)c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1 ZINC000011024107 556339130 /nfs/dbraw/zinc/33/91/30/556339130.db2.gz TZBXUEJPCZJCPS-QMTMVMCOSA-N -1 0 426.460 4.150 40 0 IIABRM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4CC5(CC[C@]4(C)[C@@H]3CC(=O)[C@]12C)OCCO5 ZINC000013409199 556505248 /nfs/dbraw/zinc/50/52/48/556505248.db2.gz JWXLODGLIDCCPA-XRXVWPITSA-N -1 0 448.600 4.039 40 0 IIABRM O=C([N-]S(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1 ZINC000016476757 556610672 /nfs/dbraw/zinc/61/06/72/556610672.db2.gz ZCMYVOZKIBUPEN-UHFFFAOYSA-N -1 0 429.885 4.103 40 0 IIABRM COc1ccc(OC)c(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c1 ZINC000044138198 556666134 /nfs/dbraw/zinc/66/61/34/556666134.db2.gz OVPUNUIJJWSVDX-QHCPKHFHSA-N -1 0 447.487 4.238 40 0 IIABRM O=C([O-])/C=C\C(=O)Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cs1 ZINC000013633312 556705450 /nfs/dbraw/zinc/70/54/50/556705450.db2.gz MQOLLDGZRKGSDY-KTKRTIGZSA-N -1 0 427.869 4.295 40 0 IIABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccccc3)cc2)n1 ZINC000145287549 556743993 /nfs/dbraw/zinc/74/39/93/556743993.db2.gz BRSYHIZZIFCJMB-MRXNPFEDSA-N -1 0 442.566 4.014 40 0 IIABRM COc1c(C)cc(Br)cc1C(=O)Nc1cc(C(=O)[O-])cc(Cl)c1OC ZINC000020143092 556989872 /nfs/dbraw/zinc/98/98/72/556989872.db2.gz TVLUWWMERGYHCQ-UHFFFAOYSA-N -1 0 428.666 4.379 40 0 IIABRM Cc1cc2nc3s/c(=C\c4ccc(-c5cc(C(=O)[O-])ccc5C)o4)c(=O)n3c2cc1C ZINC000409389229 557100398 /nfs/dbraw/zinc/10/03/98/557100398.db2.gz APZGWWNNQIMTTM-NHDPSOOVSA-N -1 0 430.485 4.340 40 0 IIABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCCOC(C)C)ccc2Cl)c1 ZINC000409412414 557108804 /nfs/dbraw/zinc/10/88/04/557108804.db2.gz WJHOUFUFCVIKCG-UHFFFAOYSA-N -1 0 438.977 4.303 40 0 IIABRM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101983711 557127922 /nfs/dbraw/zinc/12/79/22/557127922.db2.gz ORIZVRKMAXJRRP-HNNXBMFYSA-N -1 0 438.553 4.315 40 0 IIABRM CCOc1cc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2ccccc2)ccc1O ZINC000102744755 557132173 /nfs/dbraw/zinc/13/21/73/557132173.db2.gz RJMNYYGBCXEPKN-TZRRMPRUSA-N -1 0 444.487 4.150 40 0 IIABRM C[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000216264287 557141648 /nfs/dbraw/zinc/14/16/48/557141648.db2.gz WVDWHRMGGMVPJL-QGZVFWFLSA-N -1 0 447.516 4.442 40 0 IIABRM CCOC(=O)c1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1C ZINC000218801765 557216987 /nfs/dbraw/zinc/21/69/87/557216987.db2.gz ZPKILMBMMIGVJE-UHFFFAOYSA-N -1 0 444.534 4.286 40 0 IIABRM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100068918 557239630 /nfs/dbraw/zinc/23/96/30/557239630.db2.gz STCHXJXREAUWQP-OAHLLOKOSA-N -1 0 432.505 4.187 40 0 IIABRM CCCCC/C=C\C/C=C\C=C/C=C\[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000027642993 557268295 /nfs/dbraw/zinc/26/82/95/557268295.db2.gz OTZRAYGBFWZKMX-XKVPRVIVSA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM O=C([O-])CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Br)cc1 ZINC000113882972 557378016 /nfs/dbraw/zinc/37/80/16/557378016.db2.gz TZDSFVDPKKTFBB-UHFFFAOYSA-N -1 0 439.114 4.036 40 0 IIABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2cccc(F)c2)s1)c1ccc(Cl)cc1Cl ZINC000222874569 557396702 /nfs/dbraw/zinc/39/67/02/557396702.db2.gz PFHXWCRMIVPJCI-UHFFFAOYSA-N -1 0 447.300 4.037 40 0 IIABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cc(Cl)ccc3Cl)s2)cc1 ZINC000223300080 557457060 /nfs/dbraw/zinc/45/70/60/557457060.db2.gz CYNNBVPOQCADDR-UHFFFAOYSA-N -1 0 443.337 4.206 40 0 IIABRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 ZINC000223358436 557462135 /nfs/dbraw/zinc/46/21/35/557462135.db2.gz PYGIEFUUKLANPL-FCHUYYIVSA-N -1 0 444.516 4.336 40 0 IIABRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1ccc2ccccc2c1 ZINC000016545792 557474464 /nfs/dbraw/zinc/47/44/64/557474464.db2.gz HYEXNWGZUHKTLO-UHFFFAOYSA-N -1 0 429.295 4.427 40 0 IIABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)s1)c1ccccc1Cl ZINC000223576999 557487864 /nfs/dbraw/zinc/48/78/64/557487864.db2.gz VKZDQHVCWYGKOG-UHFFFAOYSA-N -1 0 447.300 4.037 40 0 IIABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1ccccc1C(=O)N[C@@H](C)c1ccccc1 ZINC000223690868 557502599 /nfs/dbraw/zinc/50/25/99/557502599.db2.gz PKMXYXPYVKAKSS-HNNXBMFYSA-N -1 0 428.485 4.126 40 0 IIABRM COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000223998393 557541958 /nfs/dbraw/zinc/54/19/58/557541958.db2.gz RRSJBTPIRLINOH-FQEVSTJZSA-N -1 0 442.562 4.365 40 0 IIABRM CCOc1ccccc1CN(C)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000224087042 557558801 /nfs/dbraw/zinc/55/88/01/557558801.db2.gz NIHVLUQAGONUFZ-UHFFFAOYSA-N -1 0 430.551 4.220 40 0 IIABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)cc1C(C)C ZINC000224400145 557601972 /nfs/dbraw/zinc/60/19/72/557601972.db2.gz QAJWDPSDOKQYLC-UHFFFAOYSA-N -1 0 442.537 4.451 40 0 IIABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2)cc1 ZINC000224543967 557619480 /nfs/dbraw/zinc/61/94/80/557619480.db2.gz VBIZCPVYQOLUKN-QGZVFWFLSA-N -1 0 440.521 4.210 40 0 IIABRM CC(C)Sc1nnc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)s1 ZINC000224749781 557647584 /nfs/dbraw/zinc/64/75/84/557647584.db2.gz VONSGROMFCFOFT-UHFFFAOYSA-N -1 0 434.568 4.092 40 0 IIABRM COC(=O)c1cc2cc(NC(=S)N[C@H](CC(=O)[O-])c3cccc(OC)c3)ccc2s1 ZINC000225231574 557702789 /nfs/dbraw/zinc/70/27/89/557702789.db2.gz YNYPXRYBHIQVQT-MRXNPFEDSA-N -1 0 444.534 4.199 40 0 IIABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)s1)c1ccc(Cl)cc1 ZINC000225284727 557708800 /nfs/dbraw/zinc/70/88/00/557708800.db2.gz QSUPBKIPBJLKKJ-UHFFFAOYSA-N -1 0 447.300 4.037 40 0 IIABRM Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)c(S(=O)(=O)[O-])c3)sc2c1 ZINC000001634079 562923403 /nfs/dbraw/zinc/92/34/03/562923403.db2.gz OINIYAOVPXPWNV-UHFFFAOYSA-N -1 0 439.518 4.353 40 0 aggregator,in-vivo IIABRM Cc1cccc(N2[C@H]3CCN(C(=O)CCC(=O)[O-])C[C@H]3C[C@@]2(C)Cc2ccc(F)cc2)c1 ZINC000585262331 568616192 /nfs/dbraw/zinc/61/61/92/568616192.db2.gz FKBLIXKWIQMFFQ-UVWWXKGLSA-N -1 0 438.543 4.428 40 0 IIABRM CN(CCCc1nc(NCCOc2ccc(Cl)cc2)ncc1C(=O)[O-])c1ccccc1 ZINC000257217884 568673416 /nfs/dbraw/zinc/67/34/16/568673416.db2.gz DAZOUJIMNPIHER-UHFFFAOYSA-N -1 0 440.931 4.388 40 0 IIABRM CC1(C)CCC2(CCN(c3ccc(C(=O)[O-])cc3)CC2)CN1S(=O)(=O)c1ccccc1 ZINC000257240375 568684050 /nfs/dbraw/zinc/68/40/50/568684050.db2.gz HTDJGPURBJAYJA-UHFFFAOYSA-N -1 0 442.581 4.235 40 0 IIABRM CCCCC(=O)N1CCCC[C@H]1c1ncc(C(=O)[O-])c(COc2ccc(F)cc2F)n1 ZINC000257252718 568689921 /nfs/dbraw/zinc/68/99/21/568689921.db2.gz JVWNYNWLUXCLRS-SFHVURJKSA-N -1 0 433.455 4.276 40 0 IIABRM Cc1ccccc1OCCNc1ncc(C(=O)[O-])c(COc2ccc3c(c2)CCCC3)n1 ZINC000257256967 568691838 /nfs/dbraw/zinc/69/18/38/568691838.db2.gz KNOQTZIBRFWSBG-UHFFFAOYSA-N -1 0 433.508 4.432 40 0 IIABRM Cn1cc(CCCc2nc(NCCOc3cccc(F)c3)ncc2C(=O)[O-])c2ccccc21 ZINC000257294714 568708639 /nfs/dbraw/zinc/70/86/39/568708639.db2.gz QVJAXUVRPOBXMM-UHFFFAOYSA-N -1 0 448.498 4.472 40 0 IIABRM COc1ccc(CN(Cc2ccccc2)C(=O)COc2cc(C)ccc2C(=O)[O-])c(OC)c1 ZINC000257304458 568713235 /nfs/dbraw/zinc/71/32/35/568713235.db2.gz SLTOMUAHZSNAJL-UHFFFAOYSA-N -1 0 449.503 4.318 40 0 IIABRM COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)CC(C)(C)CC(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257344509 568730406 /nfs/dbraw/zinc/73/04/06/568730406.db2.gz ZXQQRZCQZBBCPO-LONFEIEESA-N -1 0 445.556 4.052 40 0 IIABRM Cc1cccc(NC(=O)COc2c(Br)cc(C(=O)[O-])cc2Br)c1 ZINC000322892672 569189470 /nfs/dbraw/zinc/18/94/70/569189470.db2.gz YTTRSZFZWOEEIQ-UHFFFAOYSA-N -1 0 443.091 4.236 40 0 IIABRM Cc1ccc(COc2cccc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)c2)cc1 ZINC000015224376 569225242 /nfs/dbraw/zinc/22/52/42/569225242.db2.gz CAOPXEXNBANOHL-XSFVSMFZSA-N -1 0 430.435 4.380 40 0 IIABRM COC(=O)c1cccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)o2)c1C ZINC000033429514 569244002 /nfs/dbraw/zinc/24/40/02/569244002.db2.gz BVTVGFXQEKNGPU-WOJGMQOQSA-N -1 0 434.404 4.137 40 0 IIABRM CCC(=O)Oc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000035125535 569248280 /nfs/dbraw/zinc/24/82/80/569248280.db2.gz OVGFVZSIXSSCNC-PTNGSMBKSA-N -1 0 443.253 4.271 40 0 IIABRM CN1C(=O)/C(=C\c2ccc(O)c(Br)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000059599844 569249744 /nfs/dbraw/zinc/24/97/44/569249744.db2.gz GIBYEFTXKCNSQP-JUDSMDKYSA-N -1 0 433.283 4.087 40 0 IIABRM CCSc1nnc(C)n1[N-]C(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl ZINC000108075074 569252307 /nfs/dbraw/zinc/25/23/07/569252307.db2.gz VHVVDHBKWGBIOQ-UHFFFAOYSA-N -1 0 446.410 4.478 40 0 IIABRM O=C([O-])c1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)OCC(F)(F)C(F)F)ccc1Cl ZINC000008955288 569292560 /nfs/dbraw/zinc/29/25/60/569292560.db2.gz ABFRPPIPWDCIKF-GHMZBOCLSA-N -1 0 439.789 4.227 40 0 IIABRM CCc1nnc([N-]c2cc(C)nc([C@H]3CCCCN3C(=O)/C=C/c3ccccc3)n2)s1 ZINC000585292497 569584885 /nfs/dbraw/zinc/58/48/85/569584885.db2.gz NOBQNYHVACLENV-QFQMRYFISA-N -1 0 434.569 4.710 40 0 IIABRM CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1nc2cc[nH]cc-2n1 ZINC000072320920 291380317 /nfs/dbraw/zinc/38/03/17/291380317.db2.gz VNQHUWURFAZTGR-FHWLQOOXSA-N -1 0 440.588 4.362 40 0 biogenic,in-vitro IIABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)Nc1sc2c(c1C(=O)NC1CCCC1)CCCC2 ZINC000035897635 526335927 /nfs/dbraw/zinc/33/59/27/526335927.db2.gz JMKVAGWENNYPEH-CFGMGRTJSA-N -1 0 442.581 4.151 40 0 IIABRM COc1ccc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1 ZINC000408563319 555907721 /nfs/dbraw/zinc/90/77/21/555907721.db2.gz AFCCTHYBUVXPJT-UHFFFAOYSA-N -1 0 446.503 4.077 40 0 IIABRM CCc1nnc(S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)[O-])o1 ZINC000408630515 556001441 /nfs/dbraw/zinc/00/14/41/556001441.db2.gz AWFLHSQWSYBTKD-ZDLGFXPLSA-N -1 0 426.450 4.158 40 0 IIABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(O)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632497 556006661 /nfs/dbraw/zinc/00/66/61/556006661.db2.gz QNTZSNVQYRYLRR-PXNMLYILSA-N -1 0 433.873 4.066 40 0 IIABRM CCOC(=O)N(CCCCCCN[C@H](c1ccccc1)S(=O)(=O)[O-])c1ccccc1 ZINC000004897507 556018660 /nfs/dbraw/zinc/01/86/60/556018660.db2.gz STVOVMAJUOYMEE-NRFANRHFSA-N -1 0 434.558 4.386 40 0 IIABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(N2CCCCC2)cc1 ZINC000408702072 556105459 /nfs/dbraw/zinc/10/54/59/556105459.db2.gz BGFHDNAFLKHOKE-UHFFFAOYSA-N -1 0 442.566 4.187 40 0 IIABRM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000016575045 556615821 /nfs/dbraw/zinc/61/58/21/556615821.db2.gz FMXMUQXJRKKKIK-HOTGVXAUSA-N -1 0 432.348 4.145 40 0 IIABRM COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000038756705 556618365 /nfs/dbraw/zinc/61/83/65/556618365.db2.gz VMTSDQYOKJCQKT-OAHLLOKOSA-N -1 0 443.550 4.010 40 0 IIABRM O=C([O-])c1ccc(COc2ccccc2/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1 ZINC000409079433 556949042 /nfs/dbraw/zinc/94/90/42/556949042.db2.gz FUOMZVYFYLSQCD-ZHZULCJRSA-N -1 0 436.533 4.354 40 0 IIABRM O=C([O-])CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O ZINC000409138729 556970993 /nfs/dbraw/zinc/97/09/93/556970993.db2.gz HDYIPMHVYFJPBD-CXUHLZMHSA-N -1 0 448.294 4.149 40 0 IIABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000409144039 556975705 /nfs/dbraw/zinc/97/57/05/556975705.db2.gz DLQPALNQPAHCBM-RQZCQDPDSA-N -1 0 447.896 4.357 40 0 IIABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000020152079 556991996 /nfs/dbraw/zinc/99/19/96/556991996.db2.gz BFOUQQBGDDJQCX-UHFFFAOYSA-N -1 0 433.700 4.480 40 0 IIABRM CCCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCC(=O)[O-])C1=O ZINC000409218132 557012694 /nfs/dbraw/zinc/01/26/94/557012694.db2.gz SSNZTMXOUUHMLE-ZROIWOOFSA-N -1 0 428.304 4.139 40 0 IIABRM O=c1[nH]c(-c2cc(Br)cc(I)c2[O-])nc2ccccc12 ZINC000409249306 557029828 /nfs/dbraw/zinc/02/98/28/557029828.db2.gz HGIREMLTLRLGMP-UHFFFAOYSA-N -1 0 443.038 4.075 40 0 IIABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCc3ccccc3)ccc2Cl)c1 ZINC000409383724 557091856 /nfs/dbraw/zinc/09/18/56/557091856.db2.gz CPYGXAYOBNIXIR-UHFFFAOYSA-N -1 0 428.941 4.422 40 0 IIABRM COc1ccc(-c2cc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(C)o2)cc1OC ZINC000000811782 557116350 /nfs/dbraw/zinc/11/63/50/557116350.db2.gz FFRBGQHKTDLIBA-FQEVSTJZSA-N -1 0 448.475 4.179 40 0 aggregator IIABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 ZINC000008810696 557173073 /nfs/dbraw/zinc/17/30/73/557173073.db2.gz IVRAWLCRWWCUKL-UHFFFAOYSA-N -1 0 432.448 4.417 40 0 IIABRM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1=O ZINC000100068909 557239647 /nfs/dbraw/zinc/23/96/47/557239647.db2.gz BEDYGBHNSXCSRS-HNNXBMFYSA-N -1 0 432.505 4.160 40 0 IIABRM COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 ZINC000013913875 557395859 /nfs/dbraw/zinc/39/58/59/557395859.db2.gz HLPFFWPILVAEEN-FZSIALSZSA-N -1 0 438.505 4.157 40 0 IIABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(Br)ccc2OC)cc1Cl ZINC000222903210 557400958 /nfs/dbraw/zinc/40/09/58/557400958.db2.gz XPHHJIHXMHMOEU-UHFFFAOYSA-N -1 0 448.722 4.089 40 0 IIABRM COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000223071469 557425789 /nfs/dbraw/zinc/42/57/89/557425789.db2.gz UKFSHUOANXLBRR-LEWJYISDSA-N -1 0 437.521 4.049 40 0 IIABRM COC(=O)c1c2c(sc1[N-]S(=O)(=O)c1ccc3cc(OC)ccc3c1)CCCC2 ZINC000223199673 557445230 /nfs/dbraw/zinc/44/52/30/557445230.db2.gz VKJGFJCFMVASSM-UHFFFAOYSA-N -1 0 431.535 4.376 40 0 IIABRM CCCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)ccc12 ZINC000100763727 557455137 /nfs/dbraw/zinc/45/51/37/557455137.db2.gz VAXQAZBOHNLPNM-OKZBNKHCSA-N -1 0 443.540 4.219 40 0 IIABRM C[C@@H](Oc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100767385 557455158 /nfs/dbraw/zinc/45/51/58/557455158.db2.gz BRIRKFJSVSFJIQ-LMMKCTJWSA-N -1 0 449.503 4.235 40 0 IIABRM Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(C)c21 ZINC000100784258 557455333 /nfs/dbraw/zinc/45/53/33/557455333.db2.gz QTJWGRRPYOHVJD-IYBDPMFKSA-N -1 0 425.481 4.014 40 0 IIABRM CCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])cc1 ZINC000016678251 557475186 /nfs/dbraw/zinc/47/51/86/557475186.db2.gz XFNDATLXCNKTAB-UHFFFAOYSA-N -1 0 437.315 4.063 40 0 IIABRM Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000223954432 557533859 /nfs/dbraw/zinc/53/38/59/557533859.db2.gz QMTPCXAWQKFFNN-UHFFFAOYSA-N -1 0 444.940 4.258 40 0 IIABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCOc2ccccc2)ccc1Cl ZINC000223956149 557534092 /nfs/dbraw/zinc/53/40/92/557534092.db2.gz CRUKWUSLEWQGIS-UHFFFAOYSA-N -1 0 444.940 4.258 40 0 IIABRM Cc1ccc(OC[C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1C ZINC000223999555 557541921 /nfs/dbraw/zinc/54/19/21/557541921.db2.gz LJINYGCBXDVFRE-KRWDZBQOSA-N -1 0 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438.553 4.146 40 0 IIABRM COc1ccc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2ccccc2)c(OC)c1 ZINC000101041612 556652578 /nfs/dbraw/zinc/65/25/78/556652578.db2.gz ADWLDFXLYJEDMV-HJOGWXRNSA-N -1 0 444.487 4.063 40 0 IIABRM Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000036121629 556732618 /nfs/dbraw/zinc/73/26/18/556732618.db2.gz OXBCHTXREAWVPR-OBQMCUGOSA-N -1 0 434.323 4.316 40 0 IIABRM COc1cc(NC(=O)c2ccco2)c(OC)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000933357 556759190 /nfs/dbraw/zinc/75/91/90/556759190.db2.gz CRWKHQHGAPHBOO-UHFFFAOYSA-N -1 0 436.873 4.003 40 0 IIABRM Cc1c2c(cc(=O)n1CCc1c[nH]c3ccc(F)cc13)[n-]n(-c1ccc(Cl)cc1)c2=O ZINC000059707500 556803718 /nfs/dbraw/zinc/80/37/18/556803718.db2.gz KIOOQNPZWZCGIJ-UHFFFAOYSA-N -1 0 436.874 4.305 40 0 IIABRM O=C([O-])COc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O ZINC000408814797 556865284 /nfs/dbraw/zinc/86/52/84/556865284.db2.gz HSGGRFGRDYTBRD-DHDCSXOGSA-N -1 0 434.267 4.153 40 0 IIABRM CCOC(=O)C1=C(C)NC(SCc2cccc(C(=O)[O-])c2)=N[C@@H]1c1ccccc1OC ZINC000408869979 556874624 /nfs/dbraw/zinc/87/46/24/556874624.db2.gz USUOFDHDAFRQNF-HXUWFJFHSA-N -1 0 440.521 4.164 40 0 IIABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1 ZINC000408921871 556891227 /nfs/dbraw/zinc/89/12/27/556891227.db2.gz JRNPILDHIZAEFP-UHFFFAOYSA-N -1 0 426.494 4.065 40 0 IIABRM O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)c1 ZINC000408918781 556891390 /nfs/dbraw/zinc/89/13/90/556891390.db2.gz PAHIWXASUNHXNM-IYZJKTGWSA-N -1 0 429.859 4.132 40 0 IIABRM COc1cc(/C=C2\Sc3ccccc3NC2=O)cc(I)c1O ZINC000409093563 556949510 /nfs/dbraw/zinc/94/95/10/556949510.db2.gz ARDNZAUUKYYTOV-ZSOIEALJSA-N -1 0 425.247 4.091 40 0 IIABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl ZINC000020152048 556991884 /nfs/dbraw/zinc/99/18/84/556991884.db2.gz DKAGGISWCBMQAH-UHFFFAOYSA-N -1 0 433.700 4.480 40 0 IIABRM CCOc1cccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c1OCC(=O)[O-] ZINC000409215562 557010486 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40 0 IIABRM CCc1ccccc1NC(=O)C(O)=C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 ZINC000102933700 557310131 /nfs/dbraw/zinc/31/01/31/557310131.db2.gz KHSCGJATQXQZQI-HSZRJFAPSA-N -1 0 431.488 4.441 40 0 IIABRM CC(=O)O[C@H]1/C(=C\C(=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118926302 557406603 /nfs/dbraw/zinc/40/66/03/557406603.db2.gz GZYOVZUZCMSNDJ-WHJUXSMYSA-N -1 0 430.541 4.434 40 0 IIABRM Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 ZINC000014397318 557435393 /nfs/dbraw/zinc/43/53/93/557435393.db2.gz YEONDQLNVSDNRH-MRXNPFEDSA-N -1 0 428.485 4.341 40 0 IIABRM Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000100762808 557455170 /nfs/dbraw/zinc/45/51/70/557455170.db2.gz GSYNRNQTBJWZIV-IZAXUBKRSA-N -1 0 449.503 4.154 40 0 IIABRM CC(C)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000223399015 557466813 /nfs/dbraw/zinc/46/68/13/557466813.db2.gz QVNXDHNNNQXJDL-UHFFFAOYSA-N -1 0 436.946 4.368 40 0 IIABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3)ccc2Cl)c1 ZINC000223958201 557534553 /nfs/dbraw/zinc/53/45/53/557534553.db2.gz HLJGKIRJPXAODQ-UHFFFAOYSA-N -1 0 444.940 4.258 40 0 IIABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H](CC(C)C)c3ccccc3)s2)cc1 ZINC000224945179 557669888 /nfs/dbraw/zinc/66/98/88/557669888.db2.gz LDBVCRGKRPCNQM-SFHVURJKSA-N -1 0 444.582 4.165 40 0 IIABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Oc3ccccc3)cc2)cc1Cl ZINC000224952851 557670633 /nfs/dbraw/zinc/67/06/33/557670633.db2.gz DCAHFEWEJKHSIF-UHFFFAOYSA-N -1 0 447.896 4.421 40 0 IIABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 ZINC000225024309 557679181 /nfs/dbraw/zinc/67/91/81/557679181.db2.gz HZDXRQZUKFPHBD-VXKWHMMOSA-N -1 0 432.549 4.486 40 0 IIABRM CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C(=O)[O-])c2C(N)=O)C1 ZINC000225755047 557773449 /nfs/dbraw/zinc/77/34/49/557773449.db2.gz DXCGBDPTXJYQOF-FOOXYVKASA-N -1 0 444.597 4.240 40 0 IIABRM COc1cccc2c1OC(C)(C)[C@H]1CC[C@H](C3CCN(C(=O)CCCC(=O)[O-])CC3)O[C@H]21 ZINC000257207558 568668674 /nfs/dbraw/zinc/66/86/74/568668674.db2.gz BIHOFAJUIBCOQL-YCRNBWNJSA-N -1 0 445.556 4.196 40 0 IIABRM CC1(C)Oc2c(cccc2C(F)(F)F)[C@@H]2O[C@@H]3CCN(C(=O)CCCC(=O)[O-])[C@@H]3C[C@H]21 ZINC000257300259 568711419 /nfs/dbraw/zinc/71/14/19/568711419.db2.gz RTQUTCOWGQDRJB-NNFUDEMPSA-N -1 0 441.446 4.178 40 0 IIABRM O=C([O-])CN(Cc1cccc(F)c1)C(=O)CCCn1c2ccccc2nc1C(F)(F)F ZINC000257304676 568713531 /nfs/dbraw/zinc/71/35/31/568713531.db2.gz SMRJBMGVPLRSAC-UHFFFAOYSA-N -1 0 437.393 4.088 40 0 IIABRM Cc1ccc(N2C(=O)CC(N3C(=O)SC(=Cc4ccc(Cl)cc4)C3=O)=C2[O-])cc1 ZINC000100859897 568900346 /nfs/dbraw/zinc/90/03/46/568900346.db2.gz NEICUGHFAJPPPA-FNTDYBJHSA-N -1 0 426.881 4.017 40 0 IIABRM O=C([O-])c1ccc(Br)c(NC(=S)NC(=O)c2cccc3ccccc32)c1 ZINC000085342824 569170068 /nfs/dbraw/zinc/17/00/68/569170068.db2.gz QCPAQCSAVZDOKO-UHFFFAOYSA-N -1 0 429.295 4.427 40 0 IIABRM COc1ccc(Br)cc1C(=O)N/N=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000008812627 569219214 /nfs/dbraw/zinc/21/92/14/569219214.db2.gz ABPBVHIGSJJROX-SSDVNMTOSA-N -1 0 443.253 4.180 40 0 IIABRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000009972881 569220312 /nfs/dbraw/zinc/22/03/12/569220312.db2.gz VEGQVRNJVAOKSX-XMHGGMMESA-N -1 0 436.533 4.044 40 0 IIABRM CCc1ccc(N2C(=O)/C(=C/c3ccc(O[C@H](C)CC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000010131186 569221593 /nfs/dbraw/zinc/22/15/93/569221593.db2.gz ZDMRCXOZTLCZNX-DQPIFXJKSA-N -1 0 438.549 4.266 40 0 IIABRM COc1cc(COc2ccc(/C=C/C(=O)N[C@H](Cc3ccccc3)C(=O)[O-])cc2)ccc1C ZINC000062715726 569288690 /nfs/dbraw/zinc/28/86/90/569288690.db2.gz UWDILXRCWSZGDY-AIIPKAINSA-N -1 0 445.515 4.408 40 0 IIABRM C[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)NCc2ccco2)C1 ZINC000019636277 569324450 /nfs/dbraw/zinc/32/44/50/569324450.db2.gz OCUXDLNCESLBAS-BPUTZDHNSA-N -1 0 442.537 4.001 40 0 IIABRM O=C([O-])c1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1 ZINC000096112246 291386119 /nfs/dbraw/zinc/38/61/19/291386119.db2.gz CJWUUEVCTMGWGD-QAPCUYQASA-N -1 0 437.393 4.019 40 0 biogenic,in-vitro IIABRM COc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1C(=O)N1CCCCC1)CCCC2 ZINC000223233064 193955263 /nfs/dbraw/zinc/95/52/63/193955263.db2.gz YSMCSLODFWTZFM-UHFFFAOYSA-N -1 0 428.554 4.001 40 0 IIABRM CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1sc(Cc2ccccc2)cc1C(N)=O ZINC000035897706 519394243 /nfs/dbraw/zinc/39/42/43/519394243.db2.gz PNHFAXQESSGJCF-FIYPYCPBSA-N -1 0 438.549 4.070 40 0 IIABRM Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000020457485 524642897 /nfs/dbraw/zinc/64/28/97/524642897.db2.gz SMAQWKPSASEBLF-UHFFFAOYSA-N -1 0 427.551 4.063 40 0 IIABRM Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc2Cl)cc1 ZINC000022514783 525601120 /nfs/dbraw/zinc/60/11/20/525601120.db2.gz DQFSNMKPTXFHMH-UHFFFAOYSA-N -1 0 444.896 4.400 40 0 IIABRM 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CC(C)Sc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)s1 ZINC000223115781 557433669 /nfs/dbraw/zinc/43/36/69/557433669.db2.gz FQHGCCOZJKFGFD-UHFFFAOYSA-N -1 0 440.597 4.153 40 0 IIABRM Cc1cc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)ccc1OCC(=O)N(C)C ZINC000223248525 557451179 /nfs/dbraw/zinc/45/11/79/557451179.db2.gz RUKFWCZDAJWPHO-UHFFFAOYSA-N -1 0 440.521 4.055 40 0 IIABRM CCCCc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(Cl)cc12 ZINC000100767644 557455107 /nfs/dbraw/zinc/45/51/07/557455107.db2.gz FDQZIAJMTCXURQ-GASCZTMLSA-N -1 0 449.931 4.175 40 0 IIABRM CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(Cl)cc12 ZINC000100762814 557455142 /nfs/dbraw/zinc/45/51/42/557455142.db2.gz BXLNVDYRMWRFQD-KFWWJZLASA-N -1 0 449.931 4.173 40 0 IIABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 ZINC000223323366 557459162 /nfs/dbraw/zinc/45/91/62/557459162.db2.gz SVJIOYCQHLEFNY-BULFRSBZSA-N -1 0 449.532 4.191 40 0 IIABRM 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CCCN1c2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)c3cccc(c23)C1=O ZINC000028580282 569413561 /nfs/dbraw/zinc/41/35/61/569413561.db2.gz PLTCXACGBFZHIY-UHFFFAOYSA-N -1 0 426.494 4.028 40 0 IIABRM O=C([O-])CNc1nc(Nc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328975903 569584053 /nfs/dbraw/zinc/58/40/53/569584053.db2.gz FLVDPPFGBMAZOZ-UHFFFAOYSA-N -1 0 438.793 4.936 40 0 IIABRM CC1=C[C@@H](CNC(=O)CCCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1nc2cc(F)ccc2[nH]1 ZINC000072320928 291380302 /nfs/dbraw/zinc/38/03/02/291380302.db2.gz DZKIGFXCLHUWRD-LNLFQRSKSA-N -1 0 429.536 4.470 40 0 biogenic,in-vitro IIABRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(F)cc1 ZINC000035897935 521769544 /nfs/dbraw/zinc/76/95/44/521769544.db2.gz KHBDOFMETVJAIT-OQUILHJVSA-N -1 0 429.469 4.111 40 0 IIABRM COc1c(Br)cc(Br)cc1C(=O)Nc1cc(C(=O)[O-])ccc1C ZINC000020141277 521777725 /nfs/dbraw/zinc/77/77/25/521777725.db2.gz BFPOGYKLYGACOW-UHFFFAOYSA-N -1 0 443.091 4.479 40 0 IIABRM O=C(CSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000022510471 527033297 /nfs/dbraw/zinc/03/32/97/527033297.db2.gz UMSUEEBSUZYHOV-UHFFFAOYSA-N -1 0 433.942 4.267 40 0 IIABRM O=c1[n-]nc(OCCCc2ccc(Cl)cc2)c(NCc2cccnc2)c1Br ZINC000001539352 555702718 /nfs/dbraw/zinc/70/27/18/555702718.db2.gz YJMYSLFFZJUXOA-UHFFFAOYSA-N -1 0 449.736 4.205 40 0 IIABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2C)c1 ZINC000408561463 555903482 /nfs/dbraw/zinc/90/34/82/555903482.db2.gz STUKIOUWQRGNHL-UHFFFAOYSA-N -1 0 426.494 4.065 40 0 IIABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)c(OC)c1 ZINC000408618427 555982130 /nfs/dbraw/zinc/98/21/30/555982130.db2.gz GIXLNVDDICIDGO-UHFFFAOYSA-N -1 0 426.494 4.065 40 0 IIABRM COc1cc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)c(OC)cc1Cl ZINC000408629632 556004235 /nfs/dbraw/zinc/00/42/35/556004235.db2.gz FKHIEQHEGUCUPC-UHFFFAOYSA-N -1 0 446.912 4.410 40 0 IIABRM CCn1c(S/C(=C\c2ccc(OC)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633488 556008291 /nfs/dbraw/zinc/00/82/91/556008291.db2.gz NHQXOUOTQJHYPZ-GRSHGNNSSA-N -1 0 441.509 4.209 40 0 IIABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)ccc3O)C(=O)[O-])n[nH]2)c1 ZINC000408634451 556014914 /nfs/dbraw/zinc/01/49/14/556014914.db2.gz UUWCONNDNAELSI-PXNMLYILSA-N -1 0 433.873 4.066 40 0 IIABRM O=C([O-])c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000408673761 556065472 /nfs/dbraw/zinc/06/54/72/556065472.db2.gz UYCJKALIMYTHBP-UHFFFAOYSA-N -1 0 430.869 4.091 40 0 IIABRM CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000408680902 556075525 /nfs/dbraw/zinc/07/55/25/556075525.db2.gz SSJIJRFDTPPQCA-NRFANRHFSA-N -1 0 428.485 4.423 40 0 IIABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)COc2cccc(C)c2C)cc1 ZINC000015437364 556527454 /nfs/dbraw/zinc/52/74/54/556527454.db2.gz GAEXZLAAZIAEMZ-UHFFFAOYSA-N -1 0 440.521 4.130 40 0 IIABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccccc1F ZINC000032116778 556532874 /nfs/dbraw/zinc/53/28/74/556532874.db2.gz PBNDKMLTBQKBRH-UHFFFAOYSA-N -1 0 448.111 4.183 40 0 IIABRM O=C1N/C(=C/c2cc(Cl)cc(Br)c2[O-])C(=O)N1Cc1ccc(F)cc1 ZINC000016401448 556606092 /nfs/dbraw/zinc/60/60/92/556606092.db2.gz QDMKKYSFLSFNRQ-MKMNVTDBSA-N -1 0 425.641 4.040 40 0 IIABRM O=C([O-])c1ccc(OCc2cccc(Br)c2)c(I)c1 ZINC000226326161 556684165 /nfs/dbraw/zinc/68/41/65/556684165.db2.gz VCLKHAZBGDAVFT-UHFFFAOYSA-N -1 0 433.039 4.331 40 0 IIABRM O=C([O-])c1cccc(Cn2cc(/C=C3/NC(=O)N(c4ccccc4)C3=O)c3ccccc32)c1 ZINC000409018618 556920059 /nfs/dbraw/zinc/92/00/59/556920059.db2.gz HWPLMVZGUZQDGL-HYARGMPZSA-N -1 0 437.455 4.485 40 0 IIABRM O=C1N/C(=C/c2cc(Cl)cc(Br)c2[O-])C(=O)N1Cc1ccccc1F ZINC000409075812 556943824 /nfs/dbraw/zinc/94/38/24/556943824.db2.gz UMVSADZTPWCTPT-MKMNVTDBSA-N -1 0 425.641 4.040 40 0 IIABRM CCCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)[O-])cc2Br)c2ccccc21 ZINC000409114296 556962500 /nfs/dbraw/zinc/96/25/00/556962500.db2.gz GOZSDKCXZUPZOY-DHDCSXOGSA-N -1 0 446.297 4.218 40 0 IIABRM COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(C(=O)[O-])cc1C ZINC000020141287 556989733 /nfs/dbraw/zinc/98/97/33/556989733.db2.gz LTUUSYHRPANOEG-UHFFFAOYSA-N -1 0 443.091 4.479 40 0 IIABRM CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C1=O ZINC000409210380 557004840 /nfs/dbraw/zinc/00/48/40/557004840.db2.gz KFUNYNDLFOAEBJ-HJPCULJESA-N -1 0 429.450 4.023 40 0 IIABRM O=C([O-])c1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 ZINC000409227385 557014636 /nfs/dbraw/zinc/01/46/36/557014636.db2.gz ZTWWNEUKUCIIAK-SXGWCWSVSA-N -1 0 446.278 4.067 40 0 IIABRM O=C([O-])c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc43)C2=O)cc1 ZINC000409358276 557085345 /nfs/dbraw/zinc/08/53/45/557085345.db2.gz KYSFSGAWPZFUOP-UNOMPAQXSA-N -1 0 432.457 4.213 40 0 IIABRM CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000216265121 557141763 /nfs/dbraw/zinc/14/17/63/557141763.db2.gz KCMTWGYXKJHFGB-NRFANRHFSA-N -1 0 439.537 4.295 40 0 IIABRM Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1 ZINC000216478323 557147325 /nfs/dbraw/zinc/14/73/25/557147325.db2.gz ZKHHRSOXUOMKNC-SFHVURJKSA-N -1 0 439.537 4.214 40 0 IIABRM Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000216473586 557147495 /nfs/dbraw/zinc/14/74/95/557147495.db2.gz OWXDEDMTECIHMP-UHFFFAOYSA-N -1 0 427.551 4.063 40 0 IIABRM CCn1c(Cc2ccc(OC)cc2)nnc1SCCCOc1ccccc1C(=O)[O-] ZINC000008731831 557170777 /nfs/dbraw/zinc/17/07/77/557170777.db2.gz FCYYMAVFOOLTCV-UHFFFAOYSA-N -1 0 427.526 4.157 40 0 IIABRM COc1ccc([C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(C)cc3)[C@H]2C(=O)[O-])cc1OC ZINC000096318974 557199352 /nfs/dbraw/zinc/19/93/52/557199352.db2.gz XKIJYWAZUACIJH-KZNAEPCWSA-N -1 0 443.546 4.442 40 0 IIABRM O=C(C=Cc1c[nH]cn1)N1CCC(c2ccc3c([N-]c4nccs4)nsc3n2)CC1 ZINC000585292195 557230427 /nfs/dbraw/zinc/23/04/27/557230427.db2.gz YGOMKCJKSASTKA-DAFODLJHSA-N -1 0 437.554 4.034 40 0 IIABRM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)cc2C)C1=O ZINC000100068912 557239607 /nfs/dbraw/zinc/23/96/07/557239607.db2.gz BVZOIMBGZVPLSJ-OAHLLOKOSA-N -1 0 432.505 4.160 40 0 IIABRM CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCC(=O)[O-] ZINC000010119118 557251534 /nfs/dbraw/zinc/25/15/34/557251534.db2.gz HEVBTMPIKPLHMU-LSHDLFTRSA-N -1 0 441.709 4.088 40 0 IIABRM O=C([O-])c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1 ZINC000013193384 557303469 /nfs/dbraw/zinc/30/34/69/557303469.db2.gz UGIBYOUSCYPPGM-UHFFFAOYSA-N -1 0 430.489 4.363 40 0 IIABRM COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000223071218 557425873 /nfs/dbraw/zinc/42/58/73/557425873.db2.gz NAISBTCIEWWAAP-LEWJYISDSA-N -1 0 437.521 4.049 40 0 IIABRM COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000223071532 557426141 /nfs/dbraw/zinc/42/61/41/557426141.db2.gz UKFSHUOANXLBRR-NHCUHLMSSA-N -1 0 437.521 4.049 40 0 IIABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCCOC(C)C)ccc2Cl)cc1C ZINC000014154977 557426763 /nfs/dbraw/zinc/42/67/63/557426763.db2.gz BEHBZSLBRUNOPY-UHFFFAOYSA-N -1 0 438.977 4.303 40 0 IIABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000014412574 557444852 /nfs/dbraw/zinc/44/48/52/557444852.db2.gz NXLDOYJPAYBGCD-UHFFFAOYSA-N -1 0 431.341 4.333 40 0 IIABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1 ZINC000015892217 557467956 /nfs/dbraw/zinc/46/79/56/557467956.db2.gz IWRBPWXHDFXIPF-UHFFFAOYSA-N -1 0 426.494 4.065 40 0 IIABRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)COc1ccc(Cl)cc1Cl ZINC000016384819 557472768 /nfs/dbraw/zinc/47/27/68/557472768.db2.gz VXQAULOGWBAZMV-UHFFFAOYSA-N -1 0 433.700 4.237 40 0 IIABRM CCCc1ccc(OCCNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000224239054 557579584 /nfs/dbraw/zinc/57/95/84/557579584.db2.gz DBCMOJUVNUFREE-UHFFFAOYSA-N -1 0 444.578 4.310 40 0 IIABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)c(OC)c1 ZINC000224530826 557617181 /nfs/dbraw/zinc/61/71/81/557617181.db2.gz RQEHBCGEKYGZDR-UHFFFAOYSA-N -1 0 443.550 4.314 40 0 IIABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1 ZINC000224544015 557619490 /nfs/dbraw/zinc/61/94/90/557619490.db2.gz VBIZCPVYQOLUKN-KRWDZBQOSA-N -1 0 440.521 4.210 40 0 IIABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C)cc1 ZINC000224558705 557623265 /nfs/dbraw/zinc/62/32/65/557623265.db2.gz AVCMCHPDRIGTON-KRWDZBQOSA-N -1 0 440.521 4.210 40 0 IIABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(Cl)ccc2C)c(Cl)c1Cl ZINC000224623123 557632171 /nfs/dbraw/zinc/63/21/71/557632171.db2.gz IRSWQIJRZOWVPN-UHFFFAOYSA-N -1 0 438.716 4.244 40 0 IIABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(C)c(Cl)c2)c(Cl)c1Cl ZINC000224623686 557632322 /nfs/dbraw/zinc/63/23/22/557632322.db2.gz NYKNEHBZJFMDGT-UHFFFAOYSA-N -1 0 438.716 4.244 40 0 IIABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2-c2ccccc2)cc1Cl ZINC000224967454 557672330 /nfs/dbraw/zinc/67/23/30/557672330.db2.gz GGLMTJWMMDCEJF-UHFFFAOYSA-N -1 0 431.897 4.296 40 0 IIABRM COC(=O)c1cc2cc(NC(=S)N[C@@H](CC(=O)[O-])c3cccc(OC)c3)ccc2s1 ZINC000225231532 557702785 /nfs/dbraw/zinc/70/27/85/557702785.db2.gz YNYPXRYBHIQVQT-INIZCTEOSA-N -1 0 444.534 4.199 40 0 IIABRM O=C(NCc1cccc(C(F)(F)F)c1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000225504565 557731548 /nfs/dbraw/zinc/73/15/48/557731548.db2.gz YAYBDGJVVHPIMG-UHFFFAOYSA-N -1 0 434.439 4.436 40 0 IIABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1sc2c(c1C(=O)NC1CCCCC1)CCCC2 ZINC000225762850 557774237 /nfs/dbraw/zinc/77/42/37/557774237.db2.gz JAPVXNUVNOMQOV-QABNGEJJSA-N -1 0 442.581 4.151 40 0 IIABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 ZINC000260924304 568629906 /nfs/dbraw/zinc/62/99/06/568629906.db2.gz UCLQIHBVRAXTSN-UJUVCNOISA-N -1 0 449.532 4.191 40 0 IIABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(F)c3F)ccc2n1-c1ccccc1 ZINC000257208498 568668994 /nfs/dbraw/zinc/66/89/94/568668994.db2.gz BMKMFQJHZCVOBG-UHFFFAOYSA-N -1 0 435.430 4.339 40 0 IIABRM Cc1ccc(C(=O)[O-])c(OCC(=O)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)c1 ZINC000257229706 568678813 /nfs/dbraw/zinc/67/88/13/568678813.db2.gz FZEZUKAKWZGYQN-UHFFFAOYSA-N -1 0 433.460 4.030 40 0 IIABRM Cn1c2ccccc2c2cc(C(=O)[N-]S(=O)(=O)c3ccc(Br)cc3)ccc21 ZINC000257234841 568681247 /nfs/dbraw/zinc/68/12/47/568681247.db2.gz GVHKRSFVSWLZME-UHFFFAOYSA-N -1 0 443.322 4.213 40 0 IIABRM O=C([O-])CN(Cc1cccc(F)c1F)C(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000257244851 568686143 /nfs/dbraw/zinc/68/61/43/568686143.db2.gz INBIXEWZCARCRS-UHFFFAOYSA-N -1 0 429.394 4.410 40 0 IIABRM C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccccc3)ccc2O1 ZINC000257252709 568689764 /nfs/dbraw/zinc/68/97/64/568689764.db2.gz JVUJZLXAHCWKLN-SANMLTNESA-N -1 0 433.479 4.489 40 0 IIABRM CCCCC(=O)N1CCCC[C@@H]1c1ncc(C(=O)[O-])c(COc2ccc(F)cc2F)n1 ZINC000257252717 568689787 /nfs/dbraw/zinc/68/97/87/568689787.db2.gz JVWNYNWLUXCLRS-GOSISDBHSA-N -1 0 433.455 4.276 40 0 IIABRM Cc1nc2cc(C(=O)N(CCc3ccccc3C)CC(=O)[O-])ccc2n1-c1ccccc1 ZINC000257290576 568707112 /nfs/dbraw/zinc/70/71/12/568707112.db2.gz QDMJLMQFGRYOSZ-UHFFFAOYSA-N -1 0 427.504 4.412 40 0 IIABRM C[C@H](NC(=O)OCc1ccccc1)[C@H]1O[C@H]2c3ccccc3OC(C)(C)[C@@H]2C[C@@H]1C(=O)[O-] ZINC000257314152 568717415 /nfs/dbraw/zinc/71/74/15/568717415.db2.gz UVNWZNQKGOMVGA-ZGNLYJAISA-N -1 0 439.508 4.320 40 0 IIABRM CC(=O)N[C@]1(C)C[C@H](c2cc(Cl)ccc2OCC(=O)[O-])O[C@H](c2ccc(F)cc2)C1 ZINC000257328693 568723729 /nfs/dbraw/zinc/72/37/29/568723729.db2.gz XGSPINQUUHQVOD-VWPQPMDRSA-N -1 0 435.879 4.430 40 0 IIABRM Cc1ccccc1OCCNc1ncc(C(=O)[O-])c(COc2ccc(F)c(Cl)c2)n1 ZINC000257340132 568728695 /nfs/dbraw/zinc/72/86/95/568728695.db2.gz ZERQGNJKVKXJIW-UHFFFAOYSA-N -1 0 431.851 4.346 40 0 IIABRM CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)o2)cc1 ZINC000001107613 568859064 /nfs/dbraw/zinc/85/90/64/568859064.db2.gz HRGANAKWBWJIKJ-UHFFFAOYSA-N -1 0 427.482 4.201 40 0 IIABRM Cc1ccc(C)c(OCCCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1 ZINC000001911791 568922239 /nfs/dbraw/zinc/92/22/39/568922239.db2.gz DFAWOLDYUDWKDS-UHFFFAOYSA-N -1 0 439.537 4.297 40 0 IIABRM O=C([O-])c1ccc(Br)c(NC(=S)NC(=O)c2ccc3ccccc3c2)c1 ZINC000085342839 569170085 /nfs/dbraw/zinc/17/00/85/569170085.db2.gz YHRIWNRXACTMMI-UHFFFAOYSA-N -1 0 429.295 4.427 40 0 IIABRM CC(C)(C)OC(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000044563815 569180993 /nfs/dbraw/zinc/18/09/93/569180993.db2.gz DJGFHXKITHLQAM-FQEVSTJZSA-N -1 0 439.508 4.346 40 0 IIABRM Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)[C@@H]3CC=CCC3)[nH]c(=O)c2C1 ZINC000253598604 569209003 /nfs/dbraw/zinc/20/90/03/569209003.db2.gz DTAQOTVZXUPCDE-XLIONFOSSA-N -1 0 438.597 4.130 40 0 IIABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 ZINC000028207006 569242767 /nfs/dbraw/zinc/24/27/67/569242767.db2.gz PUHYMFADHDEIBB-KRWDZBQOSA-N -1 0 436.533 4.396 40 0 IIABRM O=C(Cc1ccc(Cl)cc1)NCC1CCC(c2ccnc([N-]c3ncccn3)n2)CC1 ZINC000072377905 569250188 /nfs/dbraw/zinc/25/01/88/569250188.db2.gz RVAHKAGDQRBJPU-UHFFFAOYSA-N -1 0 436.947 4.296 40 0 IIABRM CCCCCCOc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1OC ZINC000062714591 569288532 /nfs/dbraw/zinc/28/85/32/569288532.db2.gz DORTZTJCKBPSDM-AXDNMFEOSA-N -1 0 425.525 4.480 40 0 IIABRM C[C@@H](NC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl)C(=O)[O-] ZINC000062715862 569288714 /nfs/dbraw/zinc/28/87/14/569288714.db2.gz ZFBCXUJAHPBYOX-UVMWJGKXSA-N -1 0 438.705 4.284 40 0 IIABRM CCCNC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=NCCc3ccc(C(C)(C)C)cc32)C1 ZINC000049590568 291381215 /nfs/dbraw/zinc/38/12/15/291381215.db2.gz LKESAZWVPCSVSL-OALUTQOASA-N -1 0 427.589 4.252 40 0 biogenic,in-vitro IIABRM CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035897977 519751860 /nfs/dbraw/zinc/75/18/60/519751860.db2.gz PRPZPTCECPRVAM-ATLSCFEFSA-N -1 0 425.506 4.442 40 0 IIABRM COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000020141267 521776421 /nfs/dbraw/zinc/77/64/21/521776421.db2.gz IITRFBJSCNVVNQ-UHFFFAOYSA-N -1 0 429.064 4.171 40 0 IIABRM O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000022509397 527022583 /nfs/dbraw/zinc/02/25/83/527022583.db2.gz DKGWCFGTXNKCHR-UHFFFAOYSA-N -1 0 447.969 4.408 40 0 IIABRM 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DXTORPRXXYXTNX-YRNVUSSQSA-N -1 0 448.313 4.031 40 0 IIABRM O=C([O-])c1ccc(CNC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 ZINC000002699491 569417306 /nfs/dbraw/zinc/41/73/06/569417306.db2.gz IXXXWOMEJCKGQI-UHFFFAOYSA-N -1 0 447.438 4.269 40 0 IIABRM CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035907723 521372600 /nfs/dbraw/zinc/37/26/00/521372600.db2.gz GKQOAPLINABYCX-OQUILHJVSA-N -1 0 429.469 4.192 40 0 IIABRM CCc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)OC)cc1 ZINC000036007217 523856804 /nfs/dbraw/zinc/85/68/04/523856804.db2.gz KLEXWUKVTQVXEO-ATLSCFEFSA-N -1 0 425.506 4.226 40 0 IIABRM Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1 ZINC000020456593 524394509 /nfs/dbraw/zinc/39/45/09/524394509.db2.gz YNAMCEDWKFVEHL-UHFFFAOYSA-N -1 0 441.578 4.371 40 0 IIABRM C[C@]12CC[C@@H]3c4cc(Br)c([O-])c(Br)c4CC[C@H]3[C@@H]1C[C@@H](O)C2=O ZINC000022056944 525351279 /nfs/dbraw/zinc/35/12/79/525351279.db2.gz 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568687873 /nfs/dbraw/zinc/68/78/73/568687873.db2.gz JDSPVTJSBAEFCB-UHFFFAOYSA-N -1 0 427.504 4.494 40 0 IIABRM COc1ccc(Nc2ncccc2C(=O)N(CC(=O)[O-])Cc2ccc(F)cc2Cl)cc1 ZINC000257283639 568703852 /nfs/dbraw/zinc/70/38/52/568703852.db2.gz OZDJRZPWXWWUGW-UHFFFAOYSA-N -1 0 443.862 4.353 40 0 IIABRM COc1ccccc1CN(CC(=O)[O-])C(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1 ZINC000257290902 568707127 /nfs/dbraw/zinc/70/71/27/568707127.db2.gz QETSVZKCEAECLU-UHFFFAOYSA-N -1 0 443.503 4.129 40 0 IIABRM O=C([O-])c1ccc([C@H]2Nc3ccccc3-c3c(=O)[n-]c(SCc4ccccc4)n[n+]32)cc1 ZINC000261362530 568733150 /nfs/dbraw/zinc/73/31/50/568733150.db2.gz KEOOBSYOBREDBL-NRFANRHFSA-O -1 0 443.508 4.100 40 0 IIABRM CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035898026 520222250 /nfs/dbraw/zinc/22/22/50/520222250.db2.gz FYMQLSVHRSICAL-ATLSCFEFSA-N -1 0 425.506 4.443 40 0 IIABRM COc1ccc([C@@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1OC ZINC000022530841 525144102 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XLHPKKISKWUUMC-YBFXNURJSA-N -1 0 436.851 4.050 40 0 IIABRM COc1ccc(Cl)cc1C(=O)N1CCN([C@@H](CCC(=O)[O-])c2ccc(C)cc2)CC1 ZINC000408603913 555972969 /nfs/dbraw/zinc/97/29/69/555972969.db2.gz CBMVFCBZSAAVBJ-FQEVSTJZSA-N -1 0 430.932 4.021 40 0 IIABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OC ZINC000408608425 555979015 /nfs/dbraw/zinc/97/90/15/555979015.db2.gz LNKSXHLKKLTYKZ-UHFFFAOYSA-N -1 0 427.238 4.009 40 0 IIABRM CCOC(=O)COc1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1OCC ZINC000408631964 556003555 /nfs/dbraw/zinc/00/35/55/556003555.db2.gz BTGRAVLMRWICLJ-UNOMPAQXSA-N -1 0 442.493 4.121 40 0 IIABRM CCN(CC)c1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])o1 ZINC000408634852 556014897 /nfs/dbraw/zinc/01/48/97/556014897.db2.gz XGNSVZQULTUNCV-ATVHPVEESA-N -1 0 445.497 4.411 40 0 IIABRM CCOc1ccc([C@@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000010979146 556338679 /nfs/dbraw/zinc/33/86/79/556338679.db2.gz BXPBZGNLQQVUHY-OAHLLOKOSA-N -1 0 430.551 4.439 40 0 IIABRM 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O=C(CSc1nc([O-])cc(=O)n1-c1ccc(F)cc1)Nc1ccc2c3c(cccc31)CC2 ZINC000408885348 556878032 /nfs/dbraw/zinc/87/80/32/556878032.db2.gz ZTOUUOFQVXFFIG-UHFFFAOYSA-N -1 0 447.491 4.060 40 0 IIABRM COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1 ZINC000408912441 556886341 /nfs/dbraw/zinc/88/63/41/556886341.db2.gz QLEBOKKEMYFHKG-UHFFFAOYSA-N -1 0 426.494 4.065 40 0 IIABRM CCOC(=O)c1sc([N-]c2ncc(C(=O)Nc3cc(C)ccc3OC)c(C)n2)nc1C ZINC000019819549 556922865 /nfs/dbraw/zinc/92/28/65/556922865.db2.gz BOFAGPFNDUEORQ-UHFFFAOYSA-N -1 0 441.513 4.040 40 0 IIABRM COCc1cc(CN2CCC[C@H]2c2cncc([N-]c3nncs3)n2)ccc1OC(C)C ZINC000072376457 556954733 /nfs/dbraw/zinc/95/47/33/556954733.db2.gz FDQJNTOKOMIHST-IBGZPJMESA-N -1 0 440.573 4.342 40 0 IIABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000409128262 556966566 /nfs/dbraw/zinc/96/65/66/556966566.db2.gz DJVCNPPQOMRLDP-RQZCQDPDSA-N -1 0 433.869 4.049 40 0 IIABRM Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(C(=O)[O-])c1O ZINC000020152441 556992146 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IIABRM Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@H]2C(=O)c2ccc(F)cc2)cc1 ZINC000096318874 557199019 /nfs/dbraw/zinc/19/90/19/557199019.db2.gz IYGRDGXDYIRQGZ-VKJFTORMSA-N -1 0 429.494 4.074 40 0 IIABRM CC(C)Oc1cccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000218800288 557216973 /nfs/dbraw/zinc/21/69/73/557216973.db2.gz CHZWCCRWCVXWQS-UHFFFAOYSA-N -1 0 430.551 4.266 40 0 IIABRM CCCCC[C@H](O)[C@@H](/C=C/C=C\C=C\C/C=C\CCCC(=O)[O-])SC[C@@H]([NH3+])C(=O)[O-] ZINC000027647246 557268292 /nfs/dbraw/zinc/26/82/92/557268292.db2.gz JLJNENVYAVKECZ-CRFRALLASA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM O=C([O-])CN(c1cccc(Br)c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113877749 557378110 /nfs/dbraw/zinc/37/81/10/557378110.db2.gz LEEHBBREVAUSBI-UHFFFAOYSA-N -1 0 439.114 4.036 40 0 IIABRM O=C([O-])c1ccccc1[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000013811333 557394291 /nfs/dbraw/zinc/39/42/91/557394291.db2.gz ZDTSWYWUPWCDBR-PCCBWWKXSA-N -1 0 448.862 4.089 40 0 IIABRM 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CCCc1nc(SC(=Cc2c(OCC(=O)OCC)ccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408633261 556007627 /nfs/dbraw/zinc/00/76/27/556007627.db2.gz XHUDIVYOXRBJBJ-PDGQHHTCSA-N -1 0 441.509 4.070 40 0 IIABRM Cc1ccc2[nH]cc(CCn3c(C)c4c(cc3=O)[n-]n(-c3ccc(Cl)cc3)c4=O)c2c1 ZINC000030822936 556506728 /nfs/dbraw/zinc/50/67/28/556506728.db2.gz FARUPAZJRTYPGS-UHFFFAOYSA-N -1 0 432.911 4.475 40 0 IIABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc(C)n1 ZINC000016283520 556596964 /nfs/dbraw/zinc/59/69/64/556596964.db2.gz MMYGCALNBJGMLS-UHFFFAOYSA-N -1 0 431.905 4.192 40 0 IIABRM O=C(COc1cccc2ccccc21)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000038756523 556618221 /nfs/dbraw/zinc/61/82/21/556618221.db2.gz ODAXHOKWEOUGAV-UHFFFAOYSA-N -1 0 433.489 4.053 40 0 IIABRM CC1=C(C)C[C@H](C(=O)[O-])[C@H](C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)C1 ZINC000017098094 556662778 /nfs/dbraw/zinc/66/27/78/556662778.db2.gz LFSGXKDCVQJAGS-IMJJTQAJSA-N -1 0 432.586 4.384 40 0 IIABRM Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1 ZINC000044846190 556669425 /nfs/dbraw/zinc/66/94/25/556669425.db2.gz SQPDIUDKWKVQRD-INIZCTEOSA-N -1 0 445.566 4.275 40 0 IIABRM CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000000881387 556733146 /nfs/dbraw/zinc/73/31/46/556733146.db2.gz YEAQEFVSOPRRBS-UHFFFAOYSA-N -1 0 430.482 4.130 40 0 IIABRM COc1cc(NC(=O)c2ccccc2C(=O)[O-])c(OC)cc1NC(=O)c1cccc(F)c1 ZINC000001324392 556770474 /nfs/dbraw/zinc/77/04/74/556770474.db2.gz RXMQMHQHCWEVRU-UHFFFAOYSA-N -1 0 438.411 4.046 40 0 IIABRM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccc(C)o2)cc1 ZINC000001351175 556780397 /nfs/dbraw/zinc/78/03/97/556780397.db2.gz NIKPERLZJSKGOC-UHFFFAOYSA-N -1 0 448.566 4.086 40 0 IIABRM CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000064858122 556827777 /nfs/dbraw/zinc/82/77/77/556827777.db2.gz OTZRAYGBFWZKMX-XAHAXPAZSA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000408817023 556864020 /nfs/dbraw/zinc/86/40/20/556864020.db2.gz UXQODIBHVJLJCI-YBEGLDIGSA-N -1 0 433.869 4.443 40 0 IIABRM O=C1N/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)N1Cc1ccccc1F ZINC000409074879 556943579 /nfs/dbraw/zinc/94/35/79/556943579.db2.gz NPDQIPHEINYTRI-NSIKDUERSA-N -1 0 425.641 4.040 40 0 IIABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccccc1 ZINC000409123290 556962216 /nfs/dbraw/zinc/96/22/16/556962216.db2.gz FSTQQABJEMWJCZ-CXUHLZMHSA-N -1 0 433.869 4.049 40 0 IIABRM CCOc1ccc2nc([N-]S(=O)(=O)c3ccc(Br)c(OC)c3)sc2c1 ZINC000072414472 556972392 /nfs/dbraw/zinc/97/23/92/556972392.db2.gz BEQYCEBXASJKGV-UHFFFAOYSA-N -1 0 443.344 4.267 40 0 IIABRM CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O ZINC000409215253 557009915 /nfs/dbraw/zinc/00/99/15/557009915.db2.gz WDUXJUNZOUJSAU-WQRHYEAKSA-N -1 0 443.477 4.333 40 0 IIABRM COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O ZINC000409239256 557020444 /nfs/dbraw/zinc/02/04/44/557020444.db2.gz CSTAIFZVUFHNLK-CPNJWEJPSA-N -1 0 427.478 4.037 40 0 IIABRM CCCCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-] ZINC000087528763 557114547 /nfs/dbraw/zinc/11/45/47/557114547.db2.gz JLJNENVYAVKECZ-HRXVJLLUSA-N -1 0 439.618 4.311 40 0 in-vitro IIABRM Cc1oc2c(c1C)c(C)cc1oc(=O)c(CC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(C)c21 ZINC000100784336 557117527 /nfs/dbraw/zinc/11/75/27/557117527.db2.gz KKFBJQHCTZFQTR-CALCHBBNSA-N -1 0 439.508 4.323 40 0 IIABRM O=C([O-])c1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000102746224 557132328 /nfs/dbraw/zinc/13/23/28/557132328.db2.gz KUSNJMJTTHZZMZ-PCCBWWKXSA-N -1 0 448.862 4.089 40 0 IIABRM CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000216410769 557145692 /nfs/dbraw/zinc/14/56/92/557145692.db2.gz HDLDPZKTDRLOKY-LJQANCHMSA-N -1 0 445.928 4.332 40 0 IIABRM O=C([O-])c1ccc(NCCC2=CCCCC2)c(S(=O)(=O)NCCc2ccccc2)c1 ZINC000217482216 557169805 /nfs/dbraw/zinc/16/98/05/557169805.db2.gz AKVYLEAQZZWFBC-UHFFFAOYSA-N -1 0 428.554 4.208 40 0 IIABRM COc1ccccc1Nc1cnn([C@@]23C[C@@H]4C[C@@H](C[C@@](CC(=O)[O-])(C4)C2)C3)c(=O)c1Cl ZINC000217558097 557171052 /nfs/dbraw/zinc/17/10/52/557171052.db2.gz GGCGOGQPCADZMV-XGVYQTONSA-N -1 0 443.931 4.419 40 0 IIABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)c1 ZINC000008810866 557173537 /nfs/dbraw/zinc/17/35/37/557173537.db2.gz RHMFASZHKBYPBR-UHFFFAOYSA-N -1 0 448.447 4.035 40 0 IIABRM COc1ccc(OC[C@@H]2O[C@@H]3c4cc(OC)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)[O-])cc1 ZINC000585264410 557204447 /nfs/dbraw/zinc/20/44/47/557204447.db2.gz ANZQBTMNPXCEER-BLKABHOGSA-N -1 0 428.481 4.101 40 0 IIABRM Cc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])c(Cl)c1 ZINC000016285086 557472289 /nfs/dbraw/zinc/47/22/89/557472289.db2.gz OTAFZTTXRVFGKD-UHFFFAOYSA-N -1 0 427.707 4.236 40 0 IIABRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCC(=O)[O-] ZINC000016915895 557475918 /nfs/dbraw/zinc/47/59/18/557475918.db2.gz 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NHVYZSBJUCYKPT-SFHVURJKSA-N -1 0 438.524 4.413 40 0 IIABRM Cc1c(Cl)cccc1S(=O)(=O)[N-]C(=O)c1ccc2c(c1)nnn2C1CCCCC1 ZINC000257299333 568711205 /nfs/dbraw/zinc/71/12/05/568711205.db2.gz RPPFUPKKHALVPO-UHFFFAOYSA-N -1 0 432.933 4.017 40 0 IIABRM Cc1c(Cl)cccc1S(=O)(=O)[N-]C(=O)c1ccc(OCc2ccccc2F)cc1 ZINC000257327175 568722929 /nfs/dbraw/zinc/72/29/29/568722929.db2.gz XAHKVDRZSDUNHA-UHFFFAOYSA-N -1 0 433.888 4.485 40 0 IIABRM COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 ZINC000017100180 568828637 /nfs/dbraw/zinc/82/86/37/568828637.db2.gz DCRNJDFUQZJICE-UHFFFAOYSA-N -1 0 436.489 4.099 40 0 IIABRM O=C(N=c1sccn1Cc1ccc(Cl)cc1Cl)c1c[n-]c2ccccc2c1=O ZINC000102807242 568889282 /nfs/dbraw/zinc/88/92/82/568889282.db2.gz SXILBLJACUYLNX-GFMRDNFCSA-N -1 0 430.316 4.487 40 0 IIABRM CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000009973108 569220237 /nfs/dbraw/zinc/22/02/37/569220237.db2.gz BRUCODSCEXRUSD-BVTUPMQUSA-N -1 0 444.940 4.357 40 0 IIABRM 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