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(-n2[n-]c(=O)c3cc(-c4ccccc4)ccc3c2=O)cc1 ZINC000016493243 204635643 /nfs/dbraw/zinc/63/56/43/204635643.db2.gz SEEBJJDMJNLJLT-UHFFFAOYSA-N -2 0 358.353 3.457 40 0 FGABRL O=C([O-])c1cc(-c2ccc([C@H]3NC[C@@H](C(=O)[O-])S3)o2)ccc1Cl ZINC000408978446 499595497 /nfs/dbraw/zinc/59/54/97/499595497.db2.gz MDHZNMLJUBIMJZ-STQMWFEESA-N -2 0 353.783 3.086 40 0 FGABRL C[C@]12CC[C@@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000006500104 204250778 /nfs/dbraw/zinc/25/07/78/204250778.db2.gz HRGSZQQJTWZVHP-FPSMNIFISA-N -2 0 352.367 3.375 40 0 FGABRL O=C([O-])CCCC/C=C/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-] ZINC000096014634 205804732 /nfs/dbraw/zinc/80/47/32/205804732.db2.gz SXWGPVJGNOLNHT-VZLHYHLFSA-N -2 0 366.454 3.223 40 0 FGABRL O=C([O-])c1cc(NC(=O)c2ccc3ccccc3c2O)cc(C(=O)[O-])c1 ZINC000016526027 494393348 /nfs/dbraw/zinc/39/33/48/494393348.db2.gz VINRLTCCPYQKJA-UHFFFAOYSA-N -2 0 351.314 3.194 40 0 FGABRL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)c1 ZINC000223368324 571278060 /nfs/dbraw/zinc/27/80/60/571278060.db2.gz QZWDTNWPNWQGNO-UHFFFAOYSA-N -2 0 363.288 3.344 40 0 FGABRL O=C([O-])c1ccc(-c2ccc([C@H]3N[C@@H](C(=O)[O-])CS3)o2)cc1Cl ZINC000408817496 263498716 /nfs/dbraw/zinc/49/87/16/263498716.db2.gz NJRPNPNNGAOWMB-MFKMUULPSA-N -2 0 353.783 3.086 40 0 FGABRL COc1cc(/C=C/C=C(C(=O)[O-])C(=O)[O-])ccc1OCc1ccccc1 ZINC000001678830 493798167 /nfs/dbraw/zinc/79/81/67/493798167.db2.gz MSOHYBCKDYXNBL-VMPITWQZSA-N -2 0 354.358 3.383 40 0 FGABRL CCc1cccc(CC)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000223369899 209191217 /nfs/dbraw/zinc/19/12/17/209191217.db2.gz IFSJXUMYGNQPKA-UHFFFAOYSA-N -2 0 351.399 3.450 40 0 FGABRL O=C([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccc(Cl)cc3s2)cc1 ZINC000004913966 493900195 /nfs/dbraw/zinc/90/01/95/493900195.db2.gz CTYGSJVJYRQCGJ-UHFFFAOYSA-N -2 0 368.823 3.449 40 0 FGABRL O=C([O-])c1cc(-c2ccc([C@H]3NC[C@H](C(=O)[O-])S3)o2)ccc1Cl ZINC000408978444 499595362 /nfs/dbraw/zinc/59/53/62/499595362.db2.gz MDHZNMLJUBIMJZ-OLZOCXBDSA-N -2 0 353.783 3.086 40 0 FGABRL Cc1ccc(NC(=O)COc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1Cl ZINC000217727244 568200452 /nfs/dbraw/zinc/20/04/52/568200452.db2.gz ZQIQFXZMBZUFFT-UHFFFAOYSA-N -2 0 363.753 3.062 40 0 FGABRL O=C([O-])CCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-] ZINC000064858069 494155574 /nfs/dbraw/zinc/15/55/74/494155574.db2.gz SXWGPVJGNOLNHT-QSBHCSLGSA-N -2 0 366.454 3.223 40 0 in-vitro FGABRL CC(C)(C)OC(=O)N[C@H](Cc1ccc([O-])c(Cl)c1Cl)C(=O)[O-] ZINC000015442635 494354271 /nfs/dbraw/zinc/35/42/71/494354271.db2.gz KUHUPAKWFHDZJE-MRVPVSSYSA-N -2 0 350.198 3.219 40 0 FGABRL O=C([O-])c1cc(-c2ccc([C@@H]3NC[C@H](C(=O)[O-])S3)o2)ccc1Cl ZINC000408978443 499595368 /nfs/dbraw/zinc/59/53/68/499595368.db2.gz MDHZNMLJUBIMJZ-CHWSQXEVSA-N -2 0 353.783 3.086 40 0 FGABRL CC(C)(C)OC(=O)N[C@H](Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)[O-] ZINC000015442637 494354246 /nfs/dbraw/zinc/35/42/46/494354246.db2.gz GRNLRGVZPAASPS-SNVBAGLBSA-N -2 0 350.198 3.219 40 0 FGABRL COc1cccc2c(OC)cc3c(c12)CC[C@](C)(C(=O)[O-])[C@@H]3CC(=O)[O-] ZINC000005732158 207114643 /nfs/dbraw/zinc/11/46/43/207114643.db2.gz HQYCLMHOLJQIKI-VLIAUNLRSA-N -2 0 358.390 3.452 40 0 FGABRL O=C([O-])c1cc(Cl)cc(Cc2cc(Cl)cc(C(=O)[O-])c2O)c1O ZINC000001680950 493798002 /nfs/dbraw/zinc/79/80/02/493798002.db2.gz MYWSNMYFEXILSQ-UHFFFAOYSA-N -2 0 357.145 3.392 40 0 in-vitro FGABRL O=C1[N-]C(=O)N(C2CCCC2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000008477251 494092410 /nfs/dbraw/zinc/09/24/10/494092410.db2.gz CGHBSYJJSGJRON-BJMVGYQFSA-N -2 0 369.204 3.103 40 0 FGABRL N=C1SC(=Cc2ccc(OCC(=O)[O-])cc2)C([O-])=C1c1nccs1 ZINC000136771676 495400500 /nfs/dbraw/zinc/40/05/00/495400500.db2.gz YZLMXHKFAUEUIH-MVLZQLLLSA-N -2 0 360.416 3.024 40 0 FGABRL O=C([O-])COc1cccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])c1 ZINC000050547911 493920355 /nfs/dbraw/zinc/92/03/55/493920355.db2.gz KGOOOSXIEFFLHE-DHDCSXOGSA-N -2 0 370.386 3.244 40 0 FGABRL O=C([O-])c1ccc(-c2ccc([C@H]3N[C@H](C(=O)[O-])CS3)o2)cc1Cl ZINC000408817477 499595098 /nfs/dbraw/zinc/59/50/98/499595098.db2.gz NJRPNPNNGAOWMB-GWCFXTLKSA-N -2 0 353.783 3.086 40 0 FGABRL O=C([O-])c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(C(=O)[O-])c1 ZINC000005235158 493921262 /nfs/dbraw/zinc/92/12/62/493921262.db2.gz FMKHLTZSDVTYGL-UHFFFAOYSA-N -2 0 368.370 3.459 40 0 FGABRL CCCCC[C@H](O)C=C[C@H]1C(O)=CC(=O)[C@H]1CC=CCCCC(=O)[O-] ZINC000100015779 222231879 /nfs/dbraw/zinc/23/18/79/222231879.db2.gz LGMXPVXJSFPPTQ-MIOYNDRTSA-N -2 0 350.455 3.459 40 0 in-vitro FGABRL Cc1n[nH]c(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])n1 ZINC000006588308 493969414 /nfs/dbraw/zinc/96/94/14/493969414.db2.gz ACNNUQGZIKHQNY-ZSOIEALJSA-N -2 0 371.374 3.289 40 0 FGABRL CC(=O)n1cc(OP(=O)([O-])[O-])c2c1ccc(Br)c2Cl ZINC000521813226 571231507 /nfs/dbraw/zinc/23/15/07/571231507.db2.gz VAGQPRIJZYKEBM-UHFFFAOYSA-N -2 0 368.507 3.189 40 0 FGABRL O=C([O-])c1cc(-c2ccc([C@@H]3NC[C@@H](C(=O)[O-])S3)o2)ccc1Cl ZINC000408978445 499595396 /nfs/dbraw/zinc/59/53/96/499595396.db2.gz MDHZNMLJUBIMJZ-QWHCGFSZSA-N -2 0 353.783 3.086 40 0 FGABRL CCc1nnc(C2=C([O-])C(=Cc3ccc(C(=O)[O-])cc3)SC2=N)s1 ZINC000137526195 495444593 /nfs/dbraw/zinc/44/45/93/495444593.db2.gz JXTGYPSRJGUBAX-LNYDFZRASA-N -2 0 359.432 3.217 40 0 FGABRL N=C1SC(=Cc2ccc(OCCC(=O)[O-])cc2)C([O-])=C1c1nccs1 ZINC000137531790 495444840 /nfs/dbraw/zinc/44/48/40/495444840.db2.gz GNCBMCLUFKJEOK-QNORNXTCSA-N -2 0 374.443 3.414 40 0 FGABRL C[C@@]12CC[C@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000006491342 204250653 /nfs/dbraw/zinc/25/06/53/204250653.db2.gz HRGSZQQJTWZVHP-KFGODFMUSA-N -2 0 352.367 3.375 40 0 FGABRL O=C([O-])CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)[O-] ZINC000096014635 205804940 /nfs/dbraw/zinc/80/49/40/205804940.db2.gz SXWGPVJGNOLNHT-PDDPFPAWSA-N -2 0 366.454 3.223 40 0 FGABRL O=S(=O)([N-]c1nnc2ccc3ccccc3n21)c1ccc(F)cc1[S-] ZINC000001650669 204016191 /nfs/dbraw/zinc/01/61/91/204016191.db2.gz BJUBOMKXABYKLG-UHFFFAOYSA-N -2 0 374.422 3.111 40 0 FGABRL CN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)C1=O ZINC000006440485 493963951 /nfs/dbraw/zinc/96/39/51/493963951.db2.gz NPYNPGYIHINEFL-NTUHNPAUSA-N -2 0 373.342 3.009 40 0 FGABRL O=C([O-])c1sc(C(=O)[O-])c2c1OC(C(F)(F)F)=C(C(F)(F)F)O2 ZINC000002540146 204044334 /nfs/dbraw/zinc/04/43/34/204044334.db2.gz MDSMPXPEPBNWFB-UHFFFAOYSA-N -2 0 364.175 3.252 40 0 FGABRL O=C([O-])c1ccc(Nc2ncc(F)c(Nc3ccc(C(=O)[O-])cc3)n2)cc1 ZINC000032115716 204926244 /nfs/dbraw/zinc/92/62/44/204926244.db2.gz UBVVRFJNTKOMBY-UHFFFAOYSA-N -2 0 368.324 3.499 40 0 FGABRL CCCCC[C@@H](O)C=C[C@H]1C(O)=CC(=O)[C@@H]1CC=CCCCC(=O)[O-] ZINC000100015787 495062654 /nfs/dbraw/zinc/06/26/54/495062654.db2.gz LGMXPVXJSFPPTQ-YIAUWEMFSA-N -2 0 350.455 3.459 40 0 in-vitro FGABRL O=C([O-])COc1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1 ZINC000050547909 493919945 /nfs/dbraw/zinc/91/99/45/493919945.db2.gz OWOBGVJAWALAFO-DHDCSXOGSA-N -2 0 370.386 3.244 40 0 FGABRL O=C([O-])c1ccc(-c2ccc([C@@H]3N[C@H](C(=O)[O-])CS3)o2)cc1Cl ZINC000408817492 499595109 /nfs/dbraw/zinc/59/51/09/499595109.db2.gz NJRPNPNNGAOWMB-GXFFZTMASA-N -2 0 353.783 3.086 40 0 FGABRL C[C@@]12CC[C@@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000006491315 207142916 /nfs/dbraw/zinc/14/29/16/207142916.db2.gz HRGSZQQJTWZVHP-RSJGLCBASA-N -2 0 352.367 3.375 40 0 FGABRL Cc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccc(Cl)cc3)C2=O)cc1 ZINC000100404922 132232647 /nfs/dbraw/zinc/23/26/47/132232647.db2.gz IOMWUSDYGLFEPR-CCEZHUSRSA-N -2 0 356.765 3.201 40 0 FGABRL C[C@]12CC[C@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000006519455 207143803 /nfs/dbraw/zinc/14/38/03/207143803.db2.gz HRGSZQQJTWZVHP-ATIWLJMLSA-N -2 0 352.367 3.375 40 0 FGABRL O=C([O-])c1cc(Cc2cc(Cl)c(O)c(C(=O)[O-])c2)cc(Cl)c1O ZINC000001616868 493796989 /nfs/dbraw/zinc/79/69/89/493796989.db2.gz BFCJNYJGIGUQJA-UHFFFAOYSA-N -2 0 357.145 3.392 40 0 in-vivo FGABRL O=c1oc2ccccc2c([O-])c1Sc1c(=O)oc2ccccc2c1[O-] ZINC000104360207 209261928 /nfs/dbraw/zinc/26/19/28/209261928.db2.gz JHLUHYNVTIYAKS-UHFFFAOYSA-N -2 0 354.339 3.462 40 0 FGABRL N=C1SC(=Cc2cccc(OCC(=O)[O-])c2)C([O-])=C1c1nccs1 ZINC000136263027 495368454 /nfs/dbraw/zinc/36/84/54/495368454.db2.gz KZAKAVHLOICVDB-MVLZQLLLSA-N -2 0 360.416 3.024 40 0 FGABRL O=C([O-])CSc1cc(Br)c(Br)cc1C(=O)[O-] ZINC000001671619 493797662 /nfs/dbraw/zinc/79/76/62/493797662.db2.gz KNKGBQJIAYAJIT-UHFFFAOYSA-N -2 0 370.018 3.087 40 0 FGABRL O=C([O-])c1ccc(COc2ccc(Br)cc2C(=O)[O-])cc1 ZINC000007604090 494029301 /nfs/dbraw/zinc/02/93/01/494029301.db2.gz GYRRGMSMMYCESS-UHFFFAOYSA-N -2 0 351.152 3.425 40 0 FGABRL COc1cccc2c(OC)cc3c(c12)CC[C@@](C)(C(=O)[O-])[C@H]3CC(=O)[O-] ZINC000001596010 206889514 /nfs/dbraw/zinc/88/95/14/206889514.db2.gz HQYCLMHOLJQIKI-VBKZILBWSA-N -2 0 358.390 3.452 40 0 FGABRL COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1nc(C)c(C(=O)[O-])s1 ZINC000020156608 571133490 /nfs/dbraw/zinc/13/34/90/571133490.db2.gz SWXXSWYSPSPIHZ-UHFFFAOYSA-N -2 0 370.452 3.083 40 0 FGABRL O=C([O-])c1ccc(O)c([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000225324734 209363436 /nfs/dbraw/zinc/36/34/36/209363436.db2.gz ACHSLGLDOYYZHX-UHFFFAOYSA-N -2 0 362.190 3.198 40 0 FGABRL O=C(C=C([O-])c1ccc(C([O-])=CC(=O)C(F)(F)F)cc1)C(F)(F)F ZINC000102895904 209243623 /nfs/dbraw/zinc/24/36/23/209243623.db2.gz IIRQEHHPEQRCFY-UHFFFAOYSA-N -2 0 354.202 3.095 40 0 FGABRL O=C([O-])CCCC/C=C/C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)[O-] ZINC000033838780 208101447 /nfs/dbraw/zinc/10/14/47/208101447.db2.gz SXWGPVJGNOLNHT-CWUUCXCISA-N -2 0 366.454 3.223 40 0 FGABRL COc1cccc2c(OC)cc3c(c12)CC[C@@](C)(C(=O)[O-])[C@@H]3CC(=O)[O-] ZINC000001596008 493796491 /nfs/dbraw/zinc/79/64/91/493796491.db2.gz HQYCLMHOLJQIKI-JLTOFOAXSA-N -2 0 358.390 3.452 40 0 FGABRL O=C([O-])c1ccc(-c2ccc([C@@H]3N[C@@H](C(=O)[O-])CS3)o2)cc1Cl ZINC000408817499 499595333 /nfs/dbraw/zinc/59/53/33/499595333.db2.gz NJRPNPNNGAOWMB-ZWNOBZJWSA-N -2 0 353.783 3.086 40 0 FGABRL CC(C)(C)OC(=O)N[C@@H](Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)[O-] ZINC000032098768 493975363 /nfs/dbraw/zinc/97/53/63/493975363.db2.gz GRNLRGVZPAASPS-JTQLQIEISA-N -2 0 350.198 3.219 40 0 FGABRL Cc1n[nH]c(SC(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])n1 ZINC000006588318 493969470 /nfs/dbraw/zinc/96/94/70/493969470.db2.gz DTYGZKKVFDRUMR-ZSOIEALJSA-N -2 0 371.374 3.289 40 0 FGABRL O=C([O-])c1ccc(C(=O)[O-])c(NC(=O)c2ccccc2Br)c1 ZINC000013391887 211031911 /nfs/dbraw/zinc/03/19/11/211031911.db2.gz WPEQBIFJXVIMNK-UHFFFAOYSA-N -2 0 364.151 3.098 40 0 FGABRL COc1cccc2c(OC)cc3c(c12)CC[C@](C)(C(=O)[O-])[C@H]3CC(=O)[O-] ZINC000001596011 493797101 /nfs/dbraw/zinc/79/71/01/493797101.db2.gz HQYCLMHOLJQIKI-XOBRGWDASA-N -2 0 358.390 3.452 40 0 FGABRL Cc1n[nH]c(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])n1 ZINC000006588297 493968832 /nfs/dbraw/zinc/96/88/32/493968832.db2.gz NFPAYMHTJZCVDP-ZSOIEALJSA-N -2 0 371.374 3.289 40 0 FGABRL COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000005133774 493915675 /nfs/dbraw/zinc/91/56/75/493915675.db2.gz KJHOMBURWDQZDT-UHFFFAOYSA-N -2 0 369.826 3.167 40 0 FGABRL COc1cc(/C=C\C=C(C(=O)[O-])C(=O)[O-])ccc1OCc1ccccc1 ZINC000017310885 220214156 /nfs/dbraw/zinc/21/41/56/220214156.db2.gz MSOHYBCKDYXNBL-YVMONPNESA-N -2 0 354.358 3.383 40 0 FGABRL O=C([O-])CCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)[O-] ZINC000004536260 493881708 /nfs/dbraw/zinc/88/17/08/493881708.db2.gz SXWGPVJGNOLNHT-RMQNAGPKSA-N -2 0 366.454 3.223 40 0 in-vitro FGABRL O=C([O-])CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)[O-] ZINC000064858066 221154656 /nfs/dbraw/zinc/15/46/56/221154656.db2.gz SXWGPVJGNOLNHT-PHVCSZGISA-N -2 0 366.454 3.223 40 0 in-vitro FGABRL O=C([O-])/C(=C/c1cc([N+](=O)[O-])ccc1[O-])Sc1nc2ccccc2[nH]1 ZINC000007342822 494016347 /nfs/dbraw/zinc/01/63/47/494016347.db2.gz PWWPIBQRAKCCLV-ZSOIEALJSA-N -2 0 357.347 3.395 40 0 FGABRL COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2C(=O)[O-])cc1 ZINC000019850086 494461947 /nfs/dbraw/zinc/46/19/47/494461947.db2.gz GGLFBCDYAQKQSA-UHFFFAOYSA-N -2 0 354.391 3.197 40 0 FGABRL