smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2nc(=O)c3c4c(sc3[nH]2)CCCCC4)cc(Cl)c1[O-] ZINC000006024869 817641360 /nfs/dbraw/zinc/64/13/60/817641360.db2.gz WDBGNJQGHBICHT-UHFFFAOYSA-N -1 0 376.865 4.288 40 0 GIABRM CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccco1 ZINC000006348094 817681028 /nfs/dbraw/zinc/68/10/28/817681028.db2.gz JDMFMCPWACAFTB-UHFFFAOYSA-N -1 0 397.471 4.050 40 0 GIABRM O=C([O-])/C=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000006882778 817721070 /nfs/dbraw/zinc/72/10/70/817721070.db2.gz FNYWUFRGEYXUFG-QPJJXVBHSA-N -1 0 378.178 4.034 40 0 GIABRM CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCC(=O)[O-] ZINC000006959493 817729068 /nfs/dbraw/zinc/72/90/68/817729068.db2.gz NTZFFUABAXCPMN-KEBDBYFISA-N -1 0 392.249 4.370 40 0 GIABRM CCc1nc(SC(=Cc2cc(C)n(-c3cccc(C)c3)c2C)C(=O)[O-])n[nH]1 ZINC000007342607 817821213 /nfs/dbraw/zinc/82/12/13/817821213.db2.gz AKOBEFBRRRPVMA-GZTJUZNOSA-N -1 0 382.489 4.301 40 0 GIABRM COc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1 ZINC000007603274 817877397 /nfs/dbraw/zinc/87/73/97/817877397.db2.gz UXZFIDKGOWHNBJ-GDNBJRDFSA-N -1 0 387.848 4.352 40 0 GIABRM Cc1nnc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)[O-])o1 ZINC000007603777 817877683 /nfs/dbraw/zinc/87/76/83/817877683.db2.gz IQFGRYRSSSRCLU-ZDLGFXPLSA-N -1 0 393.424 4.047 40 0 GIABRM COc1cc(/C=C/C(=O)[O-])cc(Br)c1OCc1cccc(C)c1 ZINC000011801100 818120620 /nfs/dbraw/zinc/12/06/20/818120620.db2.gz VSEPBALQIXRXJX-VOTSOKGWSA-N -1 0 377.234 4.443 40 0 GIABRM O=C([O-])c1ccc(CSc2nnc(COc3ccc(Cl)cc3)o2)cc1 ZINC000012249553 818148674 /nfs/dbraw/zinc/14/86/74/818148674.db2.gz ABJSNIVIVWJQMX-UHFFFAOYSA-N -1 0 376.821 4.293 40 0 GIABRM CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@H]2CCCCCCC(=O)[O-])CCC1 ZINC000027644909 820270293 /nfs/dbraw/zinc/27/02/93/820270293.db2.gz PAYNQYXOKJDXAV-IWEFYCHHSA-N -1 0 394.552 4.255 40 0 in-vitro GIABRM Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(Cl)c3[O-])C2=O)c1 ZINC000409241269 231186631 /nfs/dbraw/zinc/18/66/31/231186631.db2.gz SPLWAWKQEGSONB-VIZOYTHASA-N -1 0 377.227 4.100 40 0 GIABRM CC[C@H](C)[C@@H](NC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-] ZINC000004748195 204072856 /nfs/dbraw/zinc/07/28/56/204072856.db2.gz YKSRORNBSOUINN-HHURGBBESA-N -1 0 382.671 4.030 40 0 GIABRM Cc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])nc1-c1ccc(Cl)cc1 ZINC000005792520 204151153 /nfs/dbraw/zinc/15/11/53/204151153.db2.gz WLZBORNRLWNINM-DHMWGJHJSA-N -1 0 388.876 4.233 40 0 GIABRM O=C([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)Sc1ccccc1O2 ZINC000005582820 204141009 /nfs/dbraw/zinc/14/10/09/204141009.db2.gz HLWZPJOXFABBFJ-UHFFFAOYSA-N -1 0 399.449 4.443 40 0 GIABRM Cc1ccccc1-c1cc(C[C@@]2(C(=O)[O-])CCCN(C(=O)C3CCCC3)C2)on1 ZINC000012366469 204401759 /nfs/dbraw/zinc/40/17/59/204401759.db2.gz JATLCZTVBWLXNW-QHCPKHFHSA-N -1 0 396.487 4.076 40 0 GIABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)Nc1cccc(Br)c1 ZINC000017077331 204605000 /nfs/dbraw/zinc/60/50/00/204605000.db2.gz MPFXIFDKUUEHKA-SJXGUFTOSA-N -1 0 378.266 4.081 40 0 GIABRM O=C([O-])c1ccc(CN2CCOC[C@H]2c2nc(-c3cccc(Cl)c3)c[nH]2)cc1 ZINC000072322133 205031634 /nfs/dbraw/zinc/03/16/34/205031634.db2.gz GWLBOBCNFMNASI-IBGZPJMESA-N -1 0 397.862 4.002 40 0 biogenic,in-vitro GIABRM CCN(c1ccc2sc(C(=O)[O-])cc2c1)S(=O)(=O)c1ccc(C)cc1 ZINC000040350790 205062486 /nfs/dbraw/zinc/06/24/86/205062486.db2.gz NYQSFWAYPVUVTO-UHFFFAOYSA-N -1 0 375.471 4.123 40 0 GIABRM CC(C)(C)O[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)[O-] ZINC000055161751 205142708 /nfs/dbraw/zinc/14/27/08/205142708.db2.gz MZZNYUHZVGTNTG-HNNXBMFYSA-N -1 0 397.471 4.184 40 0 GIABRM O=C([O-])[C@H]1CC(=O)N(c2ccc3nc(-c4cc(Cl)ccc4Cl)oc3c2)C1 ZINC000070461387 205277913 /nfs/dbraw/zinc/27/79/13/205277913.db2.gz XZSUOEFFUGHXQU-VIFPVBQESA-N -1 0 391.210 4.239 40 0 GIABRM CC(C)(C)OC(=O)N1CCC(CC(=O)[O-])(c2cccc(Br)c2)CC1 ZINC000098213950 205602410 /nfs/dbraw/zinc/60/24/10/205602410.db2.gz IZLGWUYQJKBYNZ-UHFFFAOYSA-N -1 0 398.297 4.193 40 0 GIABRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 ZINC000016400198 205904483 /nfs/dbraw/zinc/90/44/83/205904483.db2.gz HWVNBUVLGRJLGE-FPYGCLRLSA-N -1 0 395.267 4.218 40 0 GIABRM COc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1OC(C)C)CCCC2 ZINC000224597195 206024229 /nfs/dbraw/zinc/02/42/29/206024229.db2.gz UKDOCXARLDBBJE-UHFFFAOYSA-N -1 0 375.490 4.162 40 0 GIABRM O=C([O-])C[C@H](NC(=S)Nc1ccc2sncc2c1)c1ccc(Cl)cc1 ZINC000225215069 206040992 /nfs/dbraw/zinc/04/09/92/206040992.db2.gz NIHCYDRUNZOZGM-AWEZNQCLSA-N -1 0 391.905 4.452 40 0 GIABRM COc1ccc2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3OC)ccc2c1 ZINC000225525863 206055256 /nfs/dbraw/zinc/05/52/56/206055256.db2.gz GNTABLIVLXYSBI-UHFFFAOYSA-N -1 0 377.849 4.311 40 0 GIABRM CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3ccc(C(=O)[O-])cc3)nc2)CC1 ZINC000257201379 206158369 /nfs/dbraw/zinc/15/83/69/206158369.db2.gz AHLVVJIOGJCVHJ-UHFFFAOYSA-N -1 0 380.488 4.274 40 0 GIABRM COc1ccccc1-c1cccc(C(=O)N(CC(=O)[O-])Cc2ccccc2)c1 ZINC000257306224 206177106 /nfs/dbraw/zinc/17/71/06/206177106.db2.gz STJLECHRHSHVFE-UHFFFAOYSA-N -1 0 375.424 4.089 40 0 GIABRM Cc1cccc(OCCNc2ncc(C(=O)[O-])c(CCc3ccccc3)n2)c1C ZINC000257325470 206179847 /nfs/dbraw/zinc/17/98/47/206179847.db2.gz WTARODZGNNSLQT-UHFFFAOYSA-N -1 0 391.471 4.068 40 0 GIABRM Cc1ccc(-c2nn(-c3ccccc3)cc2-c2noc(CCC(=O)[O-])n2)cc1C ZINC000071195301 206208517 /nfs/dbraw/zinc/20/85/17/206208517.db2.gz NMXYNDPXMSCNLM-UHFFFAOYSA-N -1 0 388.427 4.223 40 0 GIABRM O=C([O-])[C@H]1CC(=O)N(c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)C1 ZINC000070461369 206208700 /nfs/dbraw/zinc/20/87/00/206208700.db2.gz FASMMZTXWDLJRC-VIFPVBQESA-N -1 0 391.210 4.239 40 0 GIABRM CC(=O)OCC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)[O-])O2 ZINC000247999543 560036794 /nfs/dbraw/zinc/03/67/94/560036794.db2.gz CUIYYSCXUREZKH-GFRNBQLOSA-N -1 0 378.509 4.495 40 0 biogenic,in-vitro GIABRM CC(=O)O[C@@H]1[C@H](O)C(C)=C(CC[C@@H](C)CC(=O)[O-])[C@]2(C)CCCC(C)(C)[C@@H]12 ZINC000067913892 560049269 /nfs/dbraw/zinc/04/92/69/560049269.db2.gz XFCLFWWTDWKJAH-VNFUGCTESA-N -1 0 380.525 4.333 40 0 biogenic,in-vitro GIABRM CC(=O)OCC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@@](C)(CC(=O)[O-])O2 ZINC000100062394 560053195 /nfs/dbraw/zinc/05/31/95/560053195.db2.gz CUIYYSCXUREZKH-MNAPGUCWSA-N -1 0 378.509 4.495 40 0 biogenic,in-vitro GIABRM O=C([O-])c1cc(NC(=S)NC(=O)/C=C/c2ccccc2)c(Cl)cc1Cl ZINC000020153704 570245036 /nfs/dbraw/zinc/24/50/36/570245036.db2.gz WPTAVLTXMZBOFW-VOTSOKGWSA-N -1 0 395.267 4.218 40 0 GIABRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000013298272 570303753 /nfs/dbraw/zinc/30/37/53/570303753.db2.gz KXGVEGMKQFWNSR-LXLVVJOTSA-N -1 0 392.580 4.478 40 0 GIABRM CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@@H](C)c1ccccc1 ZINC000217524992 570317666 /nfs/dbraw/zinc/31/76/66/570317666.db2.gz URXMMHMOJPBZCS-GJZGRUSLSA-N -1 0 390.505 4.025 40 0 GIABRM CCOc1ccc(-c2nc(NC(=O)C(C)(C)C)sc2CC(=O)[O-])cc1C ZINC000085397433 570320091 /nfs/dbraw/zinc/32/00/91/570320091.db2.gz DWNGCBCUIMLUHQ-UHFFFAOYSA-N -1 0 376.478 4.129 40 0 GIABRM CCCCCOc1cc(S(=O)(=O)[N-]c2ccccn2)ccc1Br ZINC000028252150 570453797 /nfs/dbraw/zinc/45/37/97/570453797.db2.gz IYAYDYCLMGZKHC-UHFFFAOYSA-N -1 0 399.310 4.214 40 0 GIABRM Cc1ccc(-c2cc(CC3(C(=O)[O-])CCN(C(=O)C4CCCC4)CC3)on2)cc1 ZINC000012366497 570647254 /nfs/dbraw/zinc/64/72/54/570647254.db2.gz CZLIDLQRPGROGC-UHFFFAOYSA-N -1 0 396.487 4.076 40 0 GIABRM Cc1ccc(C)c([N-]S(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)c1 ZINC000006681701 570671756 /nfs/dbraw/zinc/67/17/56/570671756.db2.gz WEWZSHSGGVBWET-UHFFFAOYSA-N -1 0 386.498 4.418 40 0 GIABRM Cc1ccccc1NC(=O)c1cc(S(=O)(=O)[N-]c2cccc(F)c2)cs1 ZINC000006681754 570671825 /nfs/dbraw/zinc/67/18/25/570671825.db2.gz ZATNSYRPSRCIFH-UHFFFAOYSA-N -1 0 390.461 4.249 40 0 GIABRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000012493596 570674947 /nfs/dbraw/zinc/67/49/47/570674947.db2.gz KXGVEGMKQFWNSR-UPSXFCICSA-N -1 0 392.580 4.478 40 0 endogenous,in-man GIABRM CCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000006368594 570741633 /nfs/dbraw/zinc/74/16/33/570741633.db2.gz YUPXAZAIMLVOQZ-UHFFFAOYSA-N -1 0 394.924 4.288 40 0 GIABRM CCCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000006368591 570741697 /nfs/dbraw/zinc/74/16/97/570741697.db2.gz TYFUALMHZBXUDC-UHFFFAOYSA-N -1 0 394.924 4.369 40 0 GIABRM CCOC(=O)c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1C ZINC000010112300 570782299 /nfs/dbraw/zinc/78/22/99/570782299.db2.gz GEVJIPONSORDDB-UHFFFAOYSA-N -1 0 388.272 4.279 40 0 GIABRM CCc1cccc(CC)c1[N-]S(=O)(=O)c1cc(Br)ccc1OC ZINC000216141867 570875605 /nfs/dbraw/zinc/87/56/05/570875605.db2.gz ULMADJXELPSDAL-UHFFFAOYSA-N -1 0 398.322 4.383 40 0 GIABRM COc1ccc([C@@H]2N[C@H](C(=O)[O-])CS2)cc1COc1ccc(Cl)cc1C ZINC000036612354 570882353 /nfs/dbraw/zinc/88/23/53/570882353.db2.gz OGILWIAZYGSDBB-MAUKXSAKSA-N -1 0 393.892 4.024 40 0 GIABRM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc1COc1ccc(C(C)C)cc1 ZINC000036624066 570896708 /nfs/dbraw/zinc/89/67/08/570896708.db2.gz KDIHHYNMJYJXBC-UYAOXDASSA-N -1 0 387.501 4.186 40 0 GIABRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)c1cccc2ccccc21 ZINC000016526255 570913696 /nfs/dbraw/zinc/91/36/96/570913696.db2.gz NSDPHEFEGOWDPQ-UHFFFAOYSA-N -1 0 384.844 4.318 40 0 GIABRM CCCCCC(=O)Nc1ccc(-c2nc3ccccc3o2)c(OCC(=O)[O-])c1 ZINC000020158085 570942552 /nfs/dbraw/zinc/94/25/52/570942552.db2.gz XZROPCGTLBRMSK-UHFFFAOYSA-N -1 0 382.416 4.477 40 0 GIABRM CCc1[n-]n2c(nc(-c3ncccc3C)cc2=O)c1-c1ccc(OC)c(OC)c1 ZINC000019521403 570994602 /nfs/dbraw/zinc/99/46/02/570994602.db2.gz CEONGLKNBHYAGV-UHFFFAOYSA-N -1 0 390.443 4.052 40 0 GIABRM O=C1[N-]C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)N1 ZINC000016525438 571049395 /nfs/dbraw/zinc/04/93/95/571049395.db2.gz PIVYFQZLYMOAQH-APSNUPSMSA-N -1 0 386.238 4.177 40 0 GIABRM Cc1cc([C@@H]2NN=C(c3ccccc3)S2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000006275728 817672308 /nfs/dbraw/zinc/67/23/08/817672308.db2.gz SVVSLGIZKMJGQG-HXUWFJFHSA-N -1 0 377.469 4.489 40 0 GIABRM Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3C(=O)[O-])o2)cc1C ZINC000006613899 817710956 /nfs/dbraw/zinc/71/09/56/817710956.db2.gz DOKMIXNENUEDRI-UHFFFAOYSA-N -1 0 394.452 4.388 40 0 GIABRM CCCc1nc(SC(=Cc2ccc(C)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000007342236 817820830 /nfs/dbraw/zinc/82/08/30/817820830.db2.gz HYYMQRUTSPGZGC-WQLSENKSSA-N -1 0 382.283 4.046 40 0 GIABRM Cc1nnc(S/C(=C\c2ccccc2OCc2ccccc2C#N)C(=O)[O-])o1 ZINC000007603757 817877570 /nfs/dbraw/zinc/87/75/70/817877570.db2.gz YXWWAOFRVBHWGU-ZDLGFXPLSA-N -1 0 393.424 4.047 40 0 GIABRM CN1CCc2c(C#N)c(/N=C/c3ccc(-c4ccccc4C(=O)[O-])o3)sc2C1 ZINC000008091806 817999025 /nfs/dbraw/zinc/99/90/25/817999025.db2.gz JURSDXMUBMKLCS-FOKLQQMPSA-N -1 0 391.452 4.316 40 0 GIABRM Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C(=O)[O-])c3)o2)cc1C ZINC000033644930 821058641 /nfs/dbraw/zinc/05/86/41/821058641.db2.gz VJZNXBAPAMOXHD-UHFFFAOYSA-N -1 0 394.452 4.388 40 0 GIABRM CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000033691758 821059077 /nfs/dbraw/zinc/05/90/77/821059077.db2.gz ZPFACUMLWPQGES-UHFFFAOYSA-N -1 0 394.924 4.240 40 0 GIABRM O=C([O-])CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc1 ZINC000033870809 821060610 /nfs/dbraw/zinc/06/06/10/821060610.db2.gz BSZMAEYLXCUJGJ-UHFFFAOYSA-N -1 0 398.484 4.164 40 0 GIABRM CCN(CC)c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])c(O)c1 ZINC000052595518 822804627 /nfs/dbraw/zinc/80/46/27/822804627.db2.gz OXZCTSGDJJXIKU-WQRHYEAKSA-N -1 0 383.473 4.333 40 0 GIABRM O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=O)N(c3ccccc3)C2=O)c1 ZINC000409121234 231166453 /nfs/dbraw/zinc/16/64/53/231166453.db2.gz XKDYCZAQCCYOQR-AQTBWJFISA-N -1 0 390.420 4.416 40 0 GIABRM Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])nc1-c1ccc(C)c(C)c1 ZINC000005795205 204151560 /nfs/dbraw/zinc/15/15/60/204151560.db2.gz ZWSUMOXSZRDKKK-WTTBNOFXSA-N -1 0 382.485 4.197 40 0 GIABRM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000005602138 204141487 /nfs/dbraw/zinc/14/14/87/204141487.db2.gz 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O=C([O-])[C@@H]1CC(=O)N(c2ccc3nc(-c4cc(Cl)ccc4Cl)oc3c2)C1 ZINC000070461386 205278261 /nfs/dbraw/zinc/27/82/61/205278261.db2.gz XZSUOEFFUGHXQU-SECBINFHSA-N -1 0 391.210 4.239 40 0 GIABRM CCCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCC1=CCCCC1 ZINC000217515223 205937403 /nfs/dbraw/zinc/93/74/03/205937403.db2.gz VKHMARPRNALIAX-UHFFFAOYSA-N -1 0 394.537 4.156 40 0 GIABRM CC(C)c1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000225044991 206033912 /nfs/dbraw/zinc/03/39/12/206033912.db2.gz DRFZXXRVIHZZFS-UHFFFAOYSA-N -1 0 383.469 4.243 40 0 GIABRM CC(=O)OC/C(=C/C(=O)[O-])CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@]21C ZINC000031165417 206086988 /nfs/dbraw/zinc/08/69/88/206086988.db2.gz OEWYXUOBTOXNMX-VBIQWIQDSA-N -1 0 378.509 4.112 40 0 biogenic,in-vitro GIABRM Cc1cc(C(=O)N[C@H](C)c2c(-c3ccc(Cl)cc3)noc2C(=O)[O-])c(C)o1 ZINC000096296844 206120562 /nfs/dbraw/zinc/12/05/62/206120562.db2.gz GUZBIAHNNSKUIH-SNVBAGLBSA-N -1 0 388.807 4.394 40 0 biogenic,in-vitro GIABRM 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CCCCNc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000016757339 207078611 /nfs/dbraw/zinc/07/86/11/207078611.db2.gz RTMAOLVFWGTOMO-UHFFFAOYSA-N -1 0 388.468 4.090 40 0 GIABRM O=C([O-])c1ccc(CNC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 ZINC000020143634 207180288 /nfs/dbraw/zinc/18/02/88/207180288.db2.gz ZNBGIWHVNRPVBE-UHFFFAOYSA-N -1 0 399.402 4.088 40 0 GIABRM COc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(OCc2ccccc2)cc1 ZINC000020144988 207180463 /nfs/dbraw/zinc/18/04/63/207180463.db2.gz XKFBRDIQNIIHGA-UHFFFAOYSA-N -1 0 377.396 4.225 40 0 GIABRM COc1c(C)cc(Br)cc1C(=O)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000020143083 207180544 /nfs/dbraw/zinc/18/05/44/207180544.db2.gz JZFZYTWSXFSSLZ-UHFFFAOYSA-N -1 0 398.640 4.370 40 0 GIABRM CCOc1ccc(C(=O)Nc2cc(C(=O)[O-])cc(Cl)c2OC)cc1Cl ZINC000020142400 207180782 /nfs/dbraw/zinc/18/07/82/207180782.db2.gz MZOUTUFGPWZCRF-UHFFFAOYSA-N -1 0 384.215 4.351 40 0 GIABRM Cc1c(NC(=S)NC(=O)C2(c3ccccc3)CCCC2)cccc1C(=O)[O-] ZINC000020153547 207180843 /nfs/dbraw/zinc/18/08/43/207180843.db2.gz 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378.613 4.048 40 0 GIABRM CC(=O)O[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005275238 570732186 /nfs/dbraw/zinc/73/21/86/570732186.db2.gz PEPHLKDOCOKBSE-OWVAVVKBSA-N -1 0 378.509 4.231 40 0 GIABRM Cc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000005249537 817565723 /nfs/dbraw/zinc/56/57/23/817565723.db2.gz PVQHFAYCLNLHGD-UHFFFAOYSA-N -1 0 380.469 4.357 40 0 GIABRM CCc1nc(SC(=Cc2ccc(OCc3ccccc3F)cc2)C(=O)[O-])n[nH]1 ZINC000007342489 817821402 /nfs/dbraw/zinc/82/14/02/817821402.db2.gz XVHQEOODKNREEI-BOPFTXTBSA-N -1 0 399.447 4.303 40 0 GIABRM Cc1nnc(S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)C(=O)[O-])o1 ZINC000007603694 817877601 /nfs/dbraw/zinc/87/76/01/817877601.db2.gz UYVGBBXQOQDMIX-NVNXTCNLSA-N -1 0 387.373 4.072 40 0 GIABRM Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C(=O)[O-])o1 ZINC000007603738 817877628 /nfs/dbraw/zinc/87/76/28/817877628.db2.gz BWJAQCVHZPNNIN-ZDLGFXPLSA-N -1 0 393.424 4.047 40 0 GIABRM COc1ccc(C(=O)[O-])cc1NC(=O)c1cc(Br)ccc1Cl ZINC000020138463 818615342 /nfs/dbraw/zinc/61/53/42/818615342.db2.gz WCHRSZRQAUUGEZ-UHFFFAOYSA-N -1 0 384.613 4.062 40 0 GIABRM CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C(=O)[O-])o1 ZINC000408556259 231059444 /nfs/dbraw/zinc/05/94/44/231059444.db2.gz ZVDRYMIXWIAPSK-UHFFFAOYSA-N -1 0 393.852 4.114 40 0 GIABRM O=C(Nc1ccc(F)c(F)c1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000409410756 231201853 /nfs/dbraw/zinc/20/18/53/231201853.db2.gz PJWSCWDDHPOWLM-UHFFFAOYSA-N -1 0 388.395 4.018 40 0 GIABRM O=C([O-])[C@H]1CC(=O)N(c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)C1 ZINC000070461371 209109841 /nfs/dbraw/zinc/10/98/41/209109841.db2.gz COXUZKCKNCUNHA-VIFPVBQESA-N -1 0 391.210 4.239 40 0 GIABRM Cc1conc1[N-]S(=O)(=O)c1ccc(Nc2ccnc3c(C)cccc23)cc1 ZINC000032609545 206257255 /nfs/dbraw/zinc/25/72/55/206257255.db2.gz UWJWUHLJEYFMLE-UHFFFAOYSA-N -1 0 394.456 4.384 40 0 GIABRM CCO[C@]1(C(=O)[O-])C[C@@H](c2ccc(Cl)cc2)Nc2c(OC)ccc(OC)c21 ZINC000001726148 206389861 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CCc1nnc([N-]c2cncc([C@@H]3CCCN3Cc3ccccc3F)n2)s1 ZINC000072376209 208007803 /nfs/dbraw/zinc/00/78/03/208007803.db2.gz GLOMTOYNMRVUMB-INIZCTEOSA-N -1 0 384.484 4.110 40 0 GIABRM O=C([O-])c1ccc(NC=Cc2nnnn2-c2ccc3ccccc3c2)cc1Cl ZINC000100661849 208378685 /nfs/dbraw/zinc/37/86/85/208378685.db2.gz VYVZSCFQCGEUQN-KTKRTIGZSA-N -1 0 391.818 4.250 40 0 GIABRM CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000100857493 208382677 /nfs/dbraw/zinc/38/26/77/208382677.db2.gz HQCAZEOSSBVLQO-VABKMULXSA-N -1 0 398.462 4.300 40 0 GIABRM CC(=O)OCC1=CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@]12CC[C@@](C)(CC(=O)[O-])O2 ZINC000100062399 208371315 /nfs/dbraw/zinc/37/13/15/208371315.db2.gz CUIYYSCXUREZKH-MVWVFHAYSA-N -1 0 378.509 4.495 40 0 biogenic,in-vitro GIABRM Cc1cc(-c2ccc(C(=O)[O-])cc2)nc([C@H]2CCCCN2C(=O)C(C)(C)C)n1 ZINC000257278936 209066195 /nfs/dbraw/zinc/06/61/95/209066195.db2.gz OEHDQGRHHZAJPI-GOSISDBHSA-N -1 0 381.476 4.250 40 0 GIABRM Cc1cc(-c2ccc(C(=O)[O-])cc2)nc([C@@H]2CCCCN2C(=O)C(C)(C)C)n1 ZINC000257278937 209066623 /nfs/dbraw/zinc/06/66/23/209066623.db2.gz OEHDQGRHHZAJPI-SFHVURJKSA-N -1 0 381.476 4.250 40 0 GIABRM CC(C)[C@H]1O[C@H]2c3cccc(Br)c3OC(C)(C)[C@@H]2C[C@@H]1C(=O)[O-] ZINC000257307857 209073380 /nfs/dbraw/zinc/07/33/80/209073380.db2.gz TUKCMACLYHDUMN-MXYBEHONSA-N -1 0 383.282 4.423 40 0 GIABRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000408713260 533883956 /nfs/dbraw/zinc/88/39/56/533883956.db2.gz QGKUXLXBPMFLIB-UHFFFAOYSA-N -1 0 398.271 4.193 40 0 GIABRM CCC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409411425 528064461 /nfs/dbraw/zinc/06/44/61/528064461.db2.gz WNQBSTVJDXBESN-ZDUSSCGKSA-N -1 0 380.897 4.059 40 0 GIABRM CC(C)CCNc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)[O-] ZINC000217587895 570319002 /nfs/dbraw/zinc/31/90/02/570319002.db2.gz PBLZTLJDGFKEPV-UHFFFAOYSA-N -1 0 394.537 4.012 40 0 GIABRM O=C([O-])c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1 ZINC000408576994 570342915 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CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(Cc3ccncc3)cc1)[C@H]2C(=O)[O-] ZINC000006317777 570537585 /nfs/dbraw/zinc/53/75/85/570537585.db2.gz FQPWVODMBQFTIY-KIZRIRGWSA-N -1 0 390.483 4.304 40 0 GIABRM CCCCOc1c(I)cc(C(C)(C)C)cc1C(=O)[O-] ZINC000225284203 570561528 /nfs/dbraw/zinc/56/15/28/570561528.db2.gz RCHMUORRWUQKQK-UHFFFAOYSA-N -1 0 376.234 4.466 40 0 GIABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1Cl ZINC000038754545 570581744 /nfs/dbraw/zinc/58/17/44/570581744.db2.gz HCAXEELZEQQQOQ-UHFFFAOYSA-N -1 0 389.860 4.471 40 0 GIABRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(OC(F)(F)Cl)cc1 ZINC000041105678 570615567 /nfs/dbraw/zinc/61/55/67/570615567.db2.gz RJUHTZKUZCSMJJ-UHFFFAOYSA-N -1 0 398.214 4.317 40 0 GIABRM O=C([O-])c1ccc(CN2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)cc1 ZINC000585183355 571000717 /nfs/dbraw/zinc/00/07/17/571000717.db2.gz IRWXZCBNTBVKTH-FQEVSTJZSA-N -1 0 380.419 4.440 40 0 GIABRM CCc1nc(SC(=Cc2ccc(OCc3ccccc3)cc2)C(=O)[O-])n[nH]1 ZINC000007342419 817820777 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387.501 4.186 40 0 GIABRM CCOc1ccc(/C=C/C(=O)Nc2cc(C(=O)[O-])ccc2Cl)cc1OC ZINC000013168037 210053782 /nfs/dbraw/zinc/05/37/82/210053782.db2.gz JTIIMDDFGUNYOZ-WEVVVXLNSA-N -1 0 375.808 4.097 40 0 GIABRM CS(=O)(=O)C(CCC(=O)c1ccc2ccccc2c1)=C([O-])c1ccccc1 ZINC000001582513 209333263 /nfs/dbraw/zinc/33/32/63/209333263.db2.gz RYPXKYJYIJRKHX-OAQYLSRUSA-N -1 0 380.465 4.099 40 0 GIABRM Cc1cccc(C)c1OCc1nnc(SCC(=O)[O-])n1-c1c(C)cccc1C ZINC000001573462 209332064 /nfs/dbraw/zinc/33/20/64/209332064.db2.gz LWNXLFXLHYXBNT-UHFFFAOYSA-N -1 0 397.500 4.257 40 0 GIABRM CCc1[nH]c2ccc(C(=O)[N-]S(=O)(=O)c3cccc(Cl)c3C)cc2c1C ZINC000257343914 212028199 /nfs/dbraw/zinc/02/81/99/212028199.db2.gz ZUXMEEKQGZYOFV-UHFFFAOYSA-N -1 0 390.892 4.119 40 0 GIABRM CCCn1cc(CCC(=O)N(CCc2ccccc2)CC(=O)[O-])c2ccccc21 ZINC000257317440 212023749 /nfs/dbraw/zinc/02/37/49/212023749.db2.gz VJTFEXWSBNCSAN-UHFFFAOYSA-N -1 0 392.499 4.140 40 0 GIABRM COc1ccc(-c2cc(-c3ccc(F)cc3)n(CC(C)C)n2)c(OCC(=O)[O-])c1 ZINC000257302625 212019226 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MKHYNWDSJKHEFF-UHFFFAOYSA-N -1 0 380.488 4.274 40 0 GIABRM Cc1noc(C)c1-c1cccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)n1 ZINC000257274561 570773919 /nfs/dbraw/zinc/77/39/19/570773919.db2.gz NLOVISHYKGITNG-UHFFFAOYSA-N -1 0 377.444 4.079 40 0 GIABRM CCCCCC[C@H](CCCCCCCCCC(=O)[O-])C(=O)OC[C@H](O)CO ZINC000102299671 570844111 /nfs/dbraw/zinc/84/41/11/570844111.db2.gz YWHITOKQSMJXEA-RTBURBONSA-N -1 0 388.545 4.065 40 0 GIABRM COc1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1COc1ccc(C(C)C)cc1 ZINC000036624068 570896734 /nfs/dbraw/zinc/89/67/34/570896734.db2.gz KDIHHYNMJYJXBC-QUCCMNQESA-N -1 0 387.501 4.186 40 0 GIABRM CC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)c(OCC(=O)[O-])c1 ZINC000020158122 570942482 /nfs/dbraw/zinc/94/24/82/570942482.db2.gz MPBQANWVDQBHJH-UHFFFAOYSA-N -1 0 384.457 4.411 40 0 GIABRM Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])nc1-c1cc(C)ccc1C ZINC000004651902 570988265 /nfs/dbraw/zinc/98/82/65/570988265.db2.gz IZCRGWVTRRVKRB-WTTBNOFXSA-N -1 0 382.485 4.197 40 0 GIABRM