smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1nc(SC(=Cc2ccc(N(CC)CC)o2)C(=O)[O-])n[n-]1 ZINC000213381129 571307613 /nfs/dbraw/zinc/30/76/13/571307613.db2.gz MGCZBBDTVSZBND-BENRWUELSA-N -2 3 350.444 3.414 40 0 FGABHL CCCc1nc(SC(=Cc2cc3c(cc2Cl)OCO3)C(=O)[O-])n[n-]1 ZINC000007342357 494017042 /nfs/dbraw/zinc/01/70/42/494017042.db2.gz CCTOUZCEKFQEAC-XGICHPGQSA-N -2 3 367.814 3.357 40 0 FGABHL COc1cc(-c2nc3cc(C(=O)[O-])ccc3[nH]2)cc(Br)c1[O-] ZINC000048877092 205165359 /nfs/dbraw/zinc/16/53/59/205165359.db2.gz GARSVNOMPLZSSJ-UHFFFAOYSA-N -2 3 363.167 3.405 40 0 FGABHL CCc1nnc(S/C(=C\c2cc(Br)ccc2[O-])C(=O)[O-])o1 ZINC000007342647 494016759 /nfs/dbraw/zinc/01/67/59/494016759.db2.gz WXQNQWIIXFZYED-POHAHGRESA-N -2 3 371.212 3.318 40 0 FGABHL CC(C)Cc1c([O-])nc(SCCOc2ccc(Cl)cc2)[n-]c1=O ZINC000013453825 206302789 /nfs/dbraw/zinc/30/27/89/206302789.db2.gz XKCYDNKLNCEQJN-UHFFFAOYSA-N -2 3 354.859 3.499 40 0 FGABHL N[C@H](c1nc(-c2cc(Br)ccc2[O-])n[n-]1)c1ccc(F)cc1 ZINC000095533300 494989921 /nfs/dbraw/zinc/98/99/21/494989921.db2.gz OGGOFASVIUKPIP-ZDUSSCGKSA-N -2 3 363.190 3.127 40 0 FGABHL O=c1cc(CC([O-])(C(F)(F)Cl)C(F)(F)Cl)[n-]n1-c1ccccc1 ZINC000001639217 493796458 /nfs/dbraw/zinc/79/64/58/493796458.db2.gz LPCAPWWZVCNFFV-UHFFFAOYSA-N -2 3 373.133 3.102 40 0 FGABHL CCc1nc(SC(=Cc2cc(Br)ccc2[O-])C(=O)[O-])n[nH]1 ZINC000007342409 494016670 /nfs/dbraw/zinc/01/66/70/494016670.db2.gz IVDMCIGDYVPRBA-POHAHGRESA-N -2 3 370.228 3.053 40 0 FGABHL O=C(CSc1nc([O-])c(C2CCCCC2)c(=O)[n-]1)N1CCCCCC1 ZINC000013453906 494287311 /nfs/dbraw/zinc/28/73/11/494287311.db2.gz OGOKGHDUMWNAMJ-UHFFFAOYSA-N -2 3 365.499 3.018 40 0 FGABHL CCCc1nc(SC(=Cc2ccc(OC)c(OCC)c2)C(=O)[O-])n[n-]1 ZINC000007342244 494016439 /nfs/dbraw/zinc/01/64/39/494016439.db2.gz GRWWVQARVUFREM-UVTDQMKNSA-N -2 3 363.439 3.382 40 0 FGABHL Cc1nnc(S/C(=C\c2ccc([O-])c(Br)c2)C(=O)[O-])o1 ZINC000007603596 494029477 /nfs/dbraw/zinc/02/94/77/494029477.db2.gz FQHQMIKHCXZZQJ-YHYXMXQVSA-N -2 3 357.185 3.064 40 0 FGABHL Cc1nc(C2CN(Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2)cc(=O)[n-]1 ZINC000257199625 497389138 /nfs/dbraw/zinc/38/91/38/497389138.db2.gz AAECIOKYPSYCRB-UHFFFAOYSA-N -2 3 365.389 3.048 40 0 FGABHL O=C(C=C([O-])c1cccc(I)c1)c1ccccc1[O-] ZINC000113704397 209339184 /nfs/dbraw/zinc/33/91/84/209339184.db2.gz JMBPRCRWWORAEU-UHFFFAOYSA-N -2 3 366.154 3.453 40 0 FGABHL COc1cc(Br)cc(C(=O)Nc2ccc(C(=O)[O-])cc2)c1[O-] ZINC000257206158 533487956 /nfs/dbraw/zinc/48/79/56/533487956.db2.gz BCCJCLUVDBAART-UHFFFAOYSA-N -2 3 366.167 3.114 40 0 FGABHL COc1ccc(C(=O)C=C([O-])c2ccc3ccccc3n2)c([O-])c1OC ZINC000100398042 222242596 /nfs/dbraw/zinc/24/25/96/222242596.db2.gz KBHJOCQZERDMGU-UHFFFAOYSA-N -2 3 351.358 3.413 40 0 FGABHL CCCCc1c([O-])nc(SCC(=O)Nc2ccc3c(c2)CCC3)[n-]c1=O ZINC000013116529 220058729 /nfs/dbraw/zinc/05/87/29/220058729.db2.gz NKYHYSLWBVXIHB-UHFFFAOYSA-N -2 3 373.478 3.038 40 0 FGABHL CCc1nc(SC(=Cc2ccc(Br)s2)C(=O)[O-])n[n-]1 ZINC000213403503 567952993 /nfs/dbraw/zinc/95/29/93/567952993.db2.gz CKQVXHPOPFHUQQ-ALCCZGGFSA-N -2 3 360.258 3.409 40 0 FGABHL CC1=C[C@@H](C[N-]S(=O)(=O)c2cccs2)[C@H](C(C)C)C[C@H]1CC(=O)[O-] ZINC000030882187 493911934 /nfs/dbraw/zinc/91/19/34/493911934.db2.gz NIGOAAVROSJHEW-KKUMJFAQSA-N -2 3 371.524 3.356 40 0 biogenic,in-vitro FGABHL CCOc1ccc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1OCC ZINC000007342501 494016415 /nfs/dbraw/zinc/01/64/15/494016415.db2.gz PVLPVBRCVPBFHO-UVTDQMKNSA-N -2 3 363.439 3.382 40 0 FGABHL C=CCOc1ccc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1OC ZINC000007342439 494016921 /nfs/dbraw/zinc/01/69/21/494016921.db2.gz XOQOJASVHIVMME-UVTDQMKNSA-N -2 3 361.423 3.158 40 0 FGABHL Cc1nnc(S/C(=C\c2cc(Br)ccc2[O-])C(=O)[O-])o1 ZINC000007603493 494029370 /nfs/dbraw/zinc/02/93/70/494029370.db2.gz VBHWIWVXCNAZFP-YHYXMXQVSA-N -2 3 357.185 3.064 40 0 FGABHL CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000223371814 222776756 /nfs/dbraw/zinc/77/67/56/222776756.db2.gz DJUDTBIFTWVUNC-UHFFFAOYSA-N -2 3 351.399 3.450 40 0 FGABHL CCCCC[C@H](O)CC=C1C(=O)C=C([O-])[C@H]1CC=CCCCC(=O)[O-] ZINC000100015779 222231890 /nfs/dbraw/zinc/23/18/90/222231890.db2.gz LGMXPVXJSFPPTQ-MIOYNDRTSA-N -2 3 350.455 3.459 40 0 in-vitro FGABHL CCCCC[C@H](O)C=C[C@H]1C([O-])=CC(=O)[C@H]1CC=CCCCC(=O)[O-] ZINC000100015779 222231893 /nfs/dbraw/zinc/23/18/93/222231893.db2.gz LGMXPVXJSFPPTQ-MIOYNDRTSA-N -2 3 350.455 3.459 40 0 in-vitro FGABHL CCCCC[C@H](O)CC=C1C(=O)C=C([O-])[C@@H]1CC=CCCCC(=O)[O-] ZINC000027642708 494878779 /nfs/dbraw/zinc/87/87/79/494878779.db2.gz LGMXPVXJSFPPTQ-DJUJBXLVSA-N -2 3 350.455 3.459 40 0 in-vitro FGABHL CCCCC[C@H](O)C=C[C@H]1C([O-])=CC(=O)[C@@H]1CC=CCCCC(=O)[O-] ZINC000027642708 494878783 /nfs/dbraw/zinc/87/87/83/494878783.db2.gz LGMXPVXJSFPPTQ-DJUJBXLVSA-N -2 3 350.455 3.459 40 0 in-vitro FGABHL Cc1ccc([C@@H](N)c2nc(-c3cc(Br)ccc3[O-])n[n-]2)cc1 ZINC000095534135 494989740 /nfs/dbraw/zinc/98/97/40/494989740.db2.gz FNTGRCCGOXWSKT-CQSZACIVSA-N -2 3 359.227 3.296 40 0 FGABHL CCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)[O-])cc2[O-])ccc1OC ZINC000408607695 499593128 /nfs/dbraw/zinc/59/31/28/499593128.db2.gz NEYRMMBYLLIADU-WEVVVXLNSA-N -2 3 357.362 3.150 40 0 FGABHL O=C(C=C([O-])c1ccc(I)cc1)c1ccccc1[O-] ZINC000113704411 206092538 /nfs/dbraw/zinc/09/25/38/206092538.db2.gz WRGXHCVKWVYEAV-UHFFFAOYSA-N -2 3 366.154 3.453 40 0 FGABHL CCOc1cc(/C=C/C(=O)Nc2cc(C(=O)[O-])ccc2[O-])ccc1OC ZINC000408611177 499593095 /nfs/dbraw/zinc/59/30/95/499593095.db2.gz SJHCDZTTYPMLJN-WEVVVXLNSA-N -2 3 357.362 3.150 40 0 FGABHL CCCc1nc(SC(=Cc2ccc(OCC)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000007342246 494016684 /nfs/dbraw/zinc/01/66/84/494016684.db2.gz ZVLRYPORAQVKAF-UVTDQMKNSA-N -2 3 363.439 3.382 40 0 FGABHL N[C@@H](c1nc(-c2cc(Br)ccc2[O-])n[n-]1)c1ccc(F)cc1 ZINC000095533301 494989914 /nfs/dbraw/zinc/98/99/14/494989914.db2.gz OGGOFASVIUKPIP-CYBMUJFWSA-N -2 3 363.190 3.127 40 0 FGABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NCc1ccco1 ZINC000217638547 526355897 /nfs/dbraw/zinc/35/58/97/526355897.db2.gz VKOUNHAGFZFYNU-UHFFFAOYSA-N -2 3 372.402 3.391 40 0 FGABHL COc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1[O-] ZINC000037301394 494103126 /nfs/dbraw/zinc/10/31/26/494103126.db2.gz KYDFDWQESBVJMQ-UHFFFAOYSA-N -2 3 352.184 3.474 40 0 FGABHL CCc1nnc(S/C(=C\c2ccc([O-])c(Br)c2)C(=O)[O-])o1 ZINC000007508219 494026800 /nfs/dbraw/zinc/02/68/00/494026800.db2.gz SBNZMBPAEDLICE-POHAHGRESA-N -2 3 371.212 3.318 40 0 FGABHL CCCCC[C@@H](O)CC=C1C(=O)C=C([O-])[C@@H]1CC=CCCCC(=O)[O-] ZINC000100015787 495062661 /nfs/dbraw/zinc/06/26/61/495062661.db2.gz LGMXPVXJSFPPTQ-YIAUWEMFSA-N -2 3 350.455 3.459 40 0 in-vitro FGABHL CCCCC[C@@H](O)C=C[C@H]1C([O-])=CC(=O)[C@@H]1CC=CCCCC(=O)[O-] ZINC000100015787 495062664 /nfs/dbraw/zinc/06/26/64/495062664.db2.gz LGMXPVXJSFPPTQ-YIAUWEMFSA-N -2 3 350.455 3.459 40 0 in-vitro FGABHL Cc1ccc([C@H](N)c2nc(-c3cc(Br)ccc3[O-])n[n-]2)cc1 ZINC000095534134 494989281 /nfs/dbraw/zinc/98/92/81/494989281.db2.gz FNTGRCCGOXWSKT-AWEZNQCLSA-N -2 3 359.227 3.296 40 0 FGABHL CCc1nc(SC(=Cc2ccc(OC(C)C)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000213396179 571307645 /nfs/dbraw/zinc/30/76/45/571307645.db2.gz KAJRKJYECIPUNV-ZROIWOOFSA-N -2 3 363.439 3.381 40 0 FGABHL COc1ccc(-n2[n-]c3nc(-c4ccccc4)c(Cl)c([O-])c3c2=O)cc1 ZINC000017075516 263372470 /nfs/dbraw/zinc/37/24/70/263372470.db2.gz HYTQYHAZZYNPEU-UHFFFAOYSA-N -2 3 367.792 3.336 40 0 FGABHL Cc1cc(C)c(OS(=O)(=O)[N-]c2cccc(/C=C/C(=O)[O-])c2)c(C)c1 ZINC000020458636 494473649 /nfs/dbraw/zinc/47/36/49/494473649.db2.gz HLODJYPFQIOARP-BQYQJAHWSA-N -2 3 361.419 3.445 40 0 FGABHL CCCc1nc(SC(=Cc2ccc(Br)o2)C(=O)[O-])n[n-]1 ZINC000213378696 571307669 /nfs/dbraw/zinc/30/76/69/571307669.db2.gz SLGGXMPEXSFHEJ-VURMDHGXSA-N -2 3 358.217 3.331 40 0 FGABHL CCCc1nc(SC(=Cc2cccc(OC)c2OCC)C(=O)[O-])n[n-]1 ZINC000007342347 494016839 /nfs/dbraw/zinc/01/68/39/494016839.db2.gz VBWJYUNWDCEQKC-RAXLEYEMSA-N -2 3 363.439 3.382 40 0 FGABHL Cc1[n-]n2c(nc(Cc3c(C)nc(C)[n-]c3=O)cc2=O)c1-c1ccccc1 ZINC000100776421 209217078 /nfs/dbraw/zinc/21/70/78/209217078.db2.gz XXVSIMJVPMTGTE-UHFFFAOYSA-N -2 3 361.405 3.114 40 0 FGABHL CCc1nc(SC(=Cc2ccc(Br)cc2)C(=O)[O-])n[n-]1 ZINC000007342469 494017014 /nfs/dbraw/zinc/01/70/14/494017014.db2.gz WNKUJFLWEHJDCG-YFHOEESVSA-N -2 3 354.229 3.347 40 0 FGABHL Brc1ccccc1C([N-]c1nncs1)[N-]c1nncs1 ZINC000001607991 210361586 /nfs/dbraw/zinc/36/15/86/210361586.db2.gz WGLKRKXPARAOAR-UHFFFAOYSA-N -2 3 369.273 3.375 40 0 FGABHL COc1ccc(S(=O)(=O)[N-]c2ccc3sc(C(=O)[O-])cc3c2)cc1 ZINC000034776339 494067830 /nfs/dbraw/zinc/06/78/30/494067830.db2.gz IRZSQERFOLGTIH-UHFFFAOYSA-N -2 3 363.416 3.409 40 0 FGABHL CCCc1nc(SC(=Cc2cc(Cl)c([O-])c(OC)c2)C(=O)[O-])n[nH]1 ZINC000209155443 713564597 /nfs/dbraw/zinc/56/45/97/713564597.db2.gz OBASGPSBKJZVGU-XFFZJAGNSA-N -2 3 369.830 3.343 40 0 FGABHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1c(O)ccc2ccccc21 ZINC000096193529 222070531 /nfs/dbraw/zinc/07/05/31/222070531.db2.gz SLZAEPSSETUTHW-UHFFFAOYSA-N -2 3 350.378 3.200 40 0 FGABHL O=c1c2c([n-]n1-c1ccc(F)cc1)nc(-c1ccccc1)c(Cl)c2[O-] ZINC000008021101 494060579 /nfs/dbraw/zinc/06/05/79/494060579.db2.gz SCULOXNRDQOYDT-UHFFFAOYSA-N -2 3 355.756 3.467 40 0 FGABHL CCc1nnc(S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C(=O)[O-])o1 ZINC000007508335 494026474 /nfs/dbraw/zinc/02/64/74/494026474.db2.gz QGHGNEXXYHXCEH-POHAHGRESA-N -2 3 356.787 3.217 40 0 FGABHL O=C(C=C([O-])c1ccccc1I)c1ccccc1[O-] ZINC000113704393 495325752 /nfs/dbraw/zinc/32/57/52/495325752.db2.gz TUCCLPUVJPSTEZ-UHFFFAOYSA-N -2 3 366.154 3.453 40 0 FGABHL Cc1cc(=O)[n-]c(C2CN(Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2)n1 ZINC000257309345 223060368 /nfs/dbraw/zinc/06/03/68/223060368.db2.gz UAPDEQZXEBLSAL-UHFFFAOYSA-N -2 3 365.389 3.048 40 0 FGABHL CCCCC[C@@H](O)CC=C1C(=O)C=C([O-])[C@H]1CC=CCCCC(=O)[O-] ZINC000027642702 494878928 /nfs/dbraw/zinc/87/89/28/494878928.db2.gz LGMXPVXJSFPPTQ-JMAQUCEESA-N -2 3 350.455 3.459 40 0 in-vitro FGABHL CCCCC[C@@H](O)C=C[C@H]1C([O-])=CC(=O)[C@H]1CC=CCCCC(=O)[O-] ZINC000027642702 494878932 /nfs/dbraw/zinc/87/89/32/494878932.db2.gz LGMXPVXJSFPPTQ-JMAQUCEESA-N -2 3 350.455 3.459 40 0 in-vitro FGABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N1CCCCC1 ZINC000217638992 132272458 /nfs/dbraw/zinc/27/24/58/132272458.db2.gz FWKHHBTYHNETEJ-UHFFFAOYSA-N -2 3 360.435 3.176 40 0 FGABHL O=C([O-])c1csc(-n2nc(-c3ccc(O)cc3[O-])cc2C(F)(F)F)n1 ZINC000033413659 494060376 /nfs/dbraw/zinc/06/03/76/494060376.db2.gz VDKNGZCZCXCOMK-UHFFFAOYSA-N -2 3 371.296 3.124 40 0 FGABHL CCc1nc(SC(=Cc2cc(Cl)c(OC)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000213405764 571307708 /nfs/dbraw/zinc/30/77/08/571307708.db2.gz HAMLKLWNZOTVDO-XFFZJAGNSA-N -2 3 369.830 3.256 40 0 FGABHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccccc2Br)c1 ZINC000007230434 494008522 /nfs/dbraw/zinc/00/85/22/494008522.db2.gz XIMPLLHTJUYRBQ-UHFFFAOYSA-N -2 3 374.187 3.087 40 0 FGABHL CCc1nc(SC(=Cc2ccc([O-])c(Br)c2)C(=O)[O-])n[nH]1 ZINC000007342466 494016491 /nfs/dbraw/zinc/01/64/91/494016491.db2.gz KYUWQLHNAVSCLF-POHAHGRESA-N -2 3 370.228 3.053 40 0 FGABHL CCc1nc(SC(=Cc2cc(C)n(-c3cccnc3)c2C)C(=O)[O-])n[n-]1 ZINC000007342507 494016812 /nfs/dbraw/zinc/01/68/12/494016812.db2.gz QBNUEPQQTBWCEO-DHDCSXOGSA-N -2 3 369.450 3.387 40 0 FGABHL