smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C/c2nc3c(cccc3C(=O)[O-])o2)cc(Cl)c1[O-] ZINC000684844248 1026537912 /nfs/dbraw/zinc/53/79/12/1026537912.db2.gz NWGKKNGKEGXYRE-AATRIKPKSA-N -2 1 345.738 4.064 20 0 EIADML O=C([O-])c1ccc(Nc2c(Cl)ccc([O-])c2Cl)c(F)c1F ZINC001212514302 1043216328 /nfs/dbraw/zinc/21/63/28/1043216328.db2.gz MMHFHSZZURMZJW-UHFFFAOYSA-N -2 1 334.105 4.419 20 0 EIADML COc1cc(C(=O)[O-])ccc1Nc1cc(Cl)cc(Cl)c1[O-] ZINC001174676037 1051115238 /nfs/dbraw/zinc/11/52/38/1051115238.db2.gz CLBWIAKMJHJORO-UHFFFAOYSA-N -2 1 328.151 4.149 20 0 EIADML COc1cc(Nc2cc(Cl)cc(Cl)c2[O-])ccc1C(=O)[O-] ZINC001174685225 1051119281 /nfs/dbraw/zinc/11/92/81/1051119281.db2.gz MBVWHZHFUANWNL-UHFFFAOYSA-N -2 1 328.151 4.149 20 0 EIADML O=C([O-])c1ccc(Nc2cc(Br)cc(Cl)c2[O-])s1 ZINC001174813259 1051201354 /nfs/dbraw/zinc/20/13/54/1051201354.db2.gz WFCBPAZTHOXVAD-UHFFFAOYSA-N -2 1 348.605 4.311 20 0 EIADML O=C(Nc1c([O-])c(Cl)cc(Cl)c1Cl)c1ccc(O)cc1[O-] ZINC000182975623 1023343078 /nfs/dbraw/zinc/34/30/78/1023343078.db2.gz DXHDGAISBJOROW-UHFFFAOYSA-N -2 1 348.569 4.016 20 0 EIADML O=C([O-])c1ccc(Nc2cc(Cl)cc(Cl)c2[O-])c(F)c1F ZINC001212514267 1043217125 /nfs/dbraw/zinc/21/71/25/1043217125.db2.gz KUHRCGDHNNDHBJ-UHFFFAOYSA-N -2 1 334.105 4.419 20 0 EIADML O=C([O-])C/C(=C\c1cc([O-])cc(F)c1)c1nc2ccccc2s1 ZINC000349052203 1052711059 /nfs/dbraw/zinc/71/10/59/1052711059.db2.gz XJAAGMRUFYWKJW-VZUCSPMQSA-N -2 1 329.352 4.156 20 0 EIADML COc1cc(Nc2c(Cl)ccc([O-])c2Cl)ccc1C(=O)[O-] ZINC001174684974 1051119336 /nfs/dbraw/zinc/11/93/36/1051119336.db2.gz DBOQUUYSWSPLDC-UHFFFAOYSA-N -2 1 328.151 4.149 20 0 EIADML Cc1noc(-c2ccccc2)c1[N-]C(=O)c1cc(F)c(F)c([O-])c1F ZINC000123851556 1031489949 /nfs/dbraw/zinc/48/99/49/1031489949.db2.gz GQNDMZBNVMMRCZ-UHFFFAOYSA-N -2 1 348.280 4.025 20 0 EIADML O=C([O-])c1cc(/C=C/c2ccc([O-])c(Cl)c2)nc2ccccc21 ZINC000072042043 1047824451 /nfs/dbraw/zinc/82/44/51/1047824451.db2.gz MPLJLORYKFLPHJ-FNORWQNLSA-N -2 1 325.751 4.462 20 0 EIADML COc1cc(C(=O)[O-])ccc1Nc1ccc(Cl)c(Cl)c1[O-] ZINC001174675247 1051113366 /nfs/dbraw/zinc/11/33/66/1051113366.db2.gz KCIVNIHFRAHJBO-UHFFFAOYSA-N -2 1 328.151 4.149 20 0 EIADML COc1cc(C(=O)[O-])ccc1Nc1cc(Cl)c([O-])cc1Cl ZINC001174677014 1051114848 /nfs/dbraw/zinc/11/48/48/1051114848.db2.gz RFVCHMUKQAFXJV-UHFFFAOYSA-N -2 1 328.151 4.149 20 0 EIADML Cc1c(Cl)cc(NC(=O)c2ccc([O-])cc2F)c([O-])c1Cl ZINC001186329311 1050300207 /nfs/dbraw/zinc/30/02/07/1050300207.db2.gz PROWPEXWXZMQFR-UHFFFAOYSA-N -2 1 330.142 4.104 20 0 EIADML O=C([O-])c1ccc(Nc2c(Cl)ccc(Br)c2[O-])s1 ZINC001174813224 1051201373 /nfs/dbraw/zinc/20/13/73/1051201373.db2.gz VPDRSQDCPJBTMO-UHFFFAOYSA-N -2 1 348.605 4.311 20 0 EIADML Cc1c(Cl)cc(NC(=O)c2cc([O-])cnc2Cl)c([O-])c1Cl ZINC001195306667 1053371864 /nfs/dbraw/zinc/37/18/64/1053371864.db2.gz WBXFVSXWPQCMEY-UHFFFAOYSA-N -2 1 347.585 4.014 20 0 EIADML O=C([O-])c1ccc(-c2nc3cc(Cl)c(Cl)cc3c(=O)[n-]2)s1 ZINC000485350191 1035835948 /nfs/dbraw/zinc/83/59/48/1035835948.db2.gz AKNCLNYARLIAIC-UHFFFAOYSA-N -2 1 341.175 4.069 20 0 EIADML O=C([O-])c1cc(Nc2cc(Br)cc(Cl)c2[O-])cs1 ZINC001176443160 1052059360 /nfs/dbraw/zinc/05/93/60/1052059360.db2.gz JOQUBZFSHFNZMG-UHFFFAOYSA-N -2 1 348.605 4.311 20 0 EIADML Cc1c(=O)[n-]c(S[C@H](CC(C)(C)C)C(=O)[O-])nc1-c1ccccc1 ZINC001599969617 985982729 /nfs/dbraw/zinc/98/27/29/985982729.db2.gz MHJRPQWXWPAMQG-CYBMUJFWSA-N -2 1 346.452 4.139 20 0 EIADML O=C(Nc1c([O-])c(Cl)cc(Cl)c1Cl)c1ccccc1[O-] ZINC000436761878 1041460065 /nfs/dbraw/zinc/46/00/65/1041460065.db2.gz ASSKLYFZWYVUFG-UHFFFAOYSA-N -2 1 332.570 4.310 20 0 EIADML O=C([O-])c1cccc(Nc2c(Cl)ccc(Br)c2[O-])c1 ZINC001175334449 1051537072 /nfs/dbraw/zinc/53/70/72/1051537072.db2.gz FPNDENLTVYIXQW-UHFFFAOYSA-N -2 1 342.576 4.250 20 0 EIADML O=C([O-])c1ccc(-c2nc3ccc(-c4ccccc4)cc3c(=O)[n-]2)s1 ZINC000494899927 1044485216 /nfs/dbraw/zinc/48/52/16/1044485216.db2.gz FZRJNJQVDVQJMD-UHFFFAOYSA-N -2 1 348.383 4.017 20 0 EIADML O=C(Nc1cc(Cl)c([O-])cc1F)c1ccc(C(F)(F)F)cc1[O-] ZINC000805254613 1046870983 /nfs/dbraw/zinc/87/09/83/1046870983.db2.gz BJNDFIRQTTUQAL-UHFFFAOYSA-N -2 1 349.667 4.161 20 0 EIADML COc1cc(Nc2cc(Cl)c([O-])cc2Cl)ccc1C(=O)[O-] ZINC001174685639 1051121824 /nfs/dbraw/zinc/12/18/24/1051121824.db2.gz XJMBOHXSKXBNQH-UHFFFAOYSA-N -2 1 328.151 4.149 20 0 EIADML O=C([O-])C/C(=C/c1cc(F)c([O-])c(F)c1)c1nc2ccccc2s1 ZINC000436774691 1041470773 /nfs/dbraw/zinc/47/07/73/1041470773.db2.gz BUGRKXDFFSHXHE-YHYXMXQVSA-N -2 1 347.342 4.295 20 0 EIADML Cc1c(Cl)cc(NC(=O)c2c(F)ccc([O-])c2F)c([O-])c1Cl ZINC001192539207 1051764536 /nfs/dbraw/zinc/76/45/36/1051764536.db2.gz HBWZADWWIWHUPP-UHFFFAOYSA-N -2 1 348.132 4.244 20 0 EIADML O=c1[n-]c(F)c(Cl)c(Nc2c(F)cc(F)c([O-])c2F)c1Cl ZINC001176664574 1052157532 /nfs/dbraw/zinc/15/75/32/1052157532.db2.gz QLFXDODEPDIJGZ-UHFFFAOYSA-N -2 1 343.063 4.100 20 0 EIADML CCCCc1cccc(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)c1 ZINC001167937556 1034763139 /nfs/dbraw/zinc/76/31/39/1034763139.db2.gz DUJXAWHNFXEDAQ-UHFFFAOYSA-N -2 1 345.379 4.114 20 0 EIADML O=C([O-])c1ccc(Nc2cc(Cl)c([O-])cc2Cl)c(F)c1F ZINC001212514120 1043216479 /nfs/dbraw/zinc/21/64/79/1043216479.db2.gz CSAGWKCOWKQSBW-UHFFFAOYSA-N -2 1 334.105 4.419 20 0 EIADML COc1cc(C(=O)[O-])ccc1Nc1cc(Cl)c(C)c(Cl)c1[O-] ZINC001174675918 1051115351 /nfs/dbraw/zinc/11/53/51/1051115351.db2.gz XATOBMFIBCNZDG-UHFFFAOYSA-N -2 1 342.178 4.458 20 0 EIADML O=C([O-])c1cc(Nc2c(Cl)ccc(Br)c2[O-])cs1 ZINC001176443376 1052060708 /nfs/dbraw/zinc/06/07/08/1052060708.db2.gz LXJDMMCLGAFVNM-UHFFFAOYSA-N -2 1 348.605 4.311 20 0 EIADML COc1cc(Nc2ccc(Cl)c(Cl)c2[O-])ccc1C(=O)[O-] ZINC001174687030 1051120647 /nfs/dbraw/zinc/12/06/47/1051120647.db2.gz KXDMUZYQECSTJH-UHFFFAOYSA-N -2 1 328.151 4.149 20 0 EIADML CCC(=O)c1ccc([O-])c(NC(=O)c2cc3sccc3c([O-])c2)c1 ZINC000794625293 1053237141 /nfs/dbraw/zinc/23/71/41/1053237141.db2.gz UJFJOFTZVIZPQL-UHFFFAOYSA-N -2 1 341.388 4.158 20 0 EIADML O=C([O-])C/C(=C\c1ccc([O-])c(F)c1)c1nc2ccccc2s1 ZINC000436534799 1041317156 /nfs/dbraw/zinc/31/71/56/1041317156.db2.gz QGVJJSRCQUNGQA-YRNVUSSQSA-N -2 1 329.352 4.156 20 0 EIADML Cc1c(Cl)cc(NC(=O)c2ccc([O-])c(F)c2)c([O-])c1Cl ZINC001186225445 1050262778 /nfs/dbraw/zinc/26/27/78/1050262778.db2.gz DZCNGYYHLSRHCZ-UHFFFAOYSA-N -2 1 330.142 4.104 20 0 EIADML O=C([O-])c1cccc(Nc2cc(Br)cc(Cl)c2[O-])c1 ZINC001175335009 1051537305 /nfs/dbraw/zinc/53/73/05/1051537305.db2.gz OVBUSBQVVYONET-UHFFFAOYSA-N -2 1 342.576 4.250 20 0 EIADML Cc1cc(Nc2ccc(F)c(Br)c2[O-])ccc1C(=O)[O-] ZINC001211660759 1023939281 /nfs/dbraw/zinc/93/92/81/1023939281.db2.gz JSMZDHRDWPDDDN-UHFFFAOYSA-N -2 1 340.148 4.044 20 0 EIADML O=C([O-])c1cc(/C=C\c2cc(F)c([O-])c(F)c2)nc2ccccc21 ZINC000436778576 1041472402 /nfs/dbraw/zinc/47/24/02/1041472402.db2.gz RJJIAKBHXZLVNH-WAYWQWQTSA-N -2 1 327.286 4.087 20 0 EIADML O=C([O-])C/C(=C/c1ccc([O-])c(Cl)c1)c1nc2ccccc2o1 ZINC000436565218 1041346956 /nfs/dbraw/zinc/34/69/56/1041346956.db2.gz SSUCQRIDBUNMBO-XFFZJAGNSA-N -2 1 329.739 4.202 20 0 EIADML O=C(Nc1ccccc1[S-])c1ccccc1C(=O)c1ccc([O-])cc1 ZINC001191510295 1051472965 /nfs/dbraw/zinc/47/29/65/1051472965.db2.gz LFTMLCWSEZGHFP-UHFFFAOYSA-N -2 1 349.411 4.164 20 0 EIADML Cc1c(=O)[n-]c(S[C@@H](CC(C)(C)C)C(=O)[O-])nc1-c1ccccc1 ZINC001599969618 985982642 /nfs/dbraw/zinc/98/26/42/985982642.db2.gz MHJRPQWXWPAMQG-ZDUSSCGKSA-N -2 1 346.452 4.139 20 0 EIADML O=C([O-])c1ccc2nc(/C=C\c3cc(F)c([O-])c(F)c3)ccc2c1 ZINC000436669052 1041408007 /nfs/dbraw/zinc/40/80/07/1041408007.db2.gz ZIWRQZSSMAHEGI-RJRFIUFISA-N -2 1 327.286 4.087 20 0 EIADML Cc1c(Cl)cc(Nc2ccc(CC(=O)[O-])cc2)c([O-])c1Cl ZINC001174954694 1051271603 /nfs/dbraw/zinc/27/16/03/1051271603.db2.gz QTBDTAFBFSPQJJ-UHFFFAOYSA-N -2 1 326.179 4.378 20 0 EIADML [O-]c1c(F)cc(F)c(Nc2ccc3[n-]c(=S)sc3c2)c1F ZINC001176672172 1052160056 /nfs/dbraw/zinc/16/00/56/1052160056.db2.gz GBYGPCVQJOKONB-UHFFFAOYSA-N -2 1 328.340 4.452 20 0 EIADML O=C([O-])c1ccc(Nc2ccc(F)c(F)c2[O-])cc1C(F)(F)F ZINC001211490445 1018902310 /nfs/dbraw/zinc/90/23/10/1018902310.db2.gz YEYZMCFBSSCPCP-UHFFFAOYSA-N -2 1 333.212 4.131 20 0 EIADML Cc1ccc(Nc2ccc(F)c(Br)c2[O-])cc1C(=O)[O-] ZINC001211606092 1029495040 /nfs/dbraw/zinc/49/50/40/1029495040.db2.gz GXICPTBRFXKQCH-UHFFFAOYSA-N -2 1 340.148 4.044 20 0 EIADML O=P([O-])([O-])C1(Nc2cccc(C3CCC3)c2)Cc2ccccc2C1 ZINC001167940104 1034793463 /nfs/dbraw/zinc/79/34/63/1034793463.db2.gz ZYLCEKGJFIOGFV-UHFFFAOYSA-N -2 1 343.363 4.039 20 0 EIADML O=C(Nc1cc(Cl)c([O-])cc1F)c1cc2ccccc2cc1[O-] ZINC000805256305 1046872176 /nfs/dbraw/zinc/87/21/76/1046872176.db2.gz LDNWSBHIRCNTIG-UHFFFAOYSA-N -2 1 331.730 4.296 20 0 EIADML O=C([O-])c1cccc(-c2nc3ccc(-c4ccccc4)cc3c(=O)[n-]2)c1 ZINC000833326885 600846501 /nfs/dbraw/zinc/84/65/01/600846501.db2.gz XBUFIJULSBPYAS-UHFFFAOYSA-N -2 1 342.354 4.368 20 0 EIADML Cc1cc(C(=O)[O-])ccc1Nc1ccc(F)c(Br)c1[O-] ZINC001211626822 1030567118 /nfs/dbraw/zinc/56/71/18/1030567118.db2.gz YPUKJILFUVYIMN-UHFFFAOYSA-N -2 1 340.148 4.044 20 0 EIADML Cc1c(Cl)cc(NC(=O)c2cc([O-])cc(F)c2F)c([O-])c1Cl ZINC001192671097 1051788380 /nfs/dbraw/zinc/78/83/80/1051788380.db2.gz SGGILVPCQYKCJN-UHFFFAOYSA-N -2 1 348.132 4.244 20 0 EIADML Cc1cc(Nc2ccc(F)c(Br)c2[O-])cc(C(=O)[O-])c1 ZINC001211547924 1026766273 /nfs/dbraw/zinc/76/62/73/1026766273.db2.gz ZZVKTHUDCSJAGP-UHFFFAOYSA-N -2 1 340.148 4.044 20 0 EIADML O=C([O-])c1ccc(Nc2ccc(Cl)c(Cl)c2[O-])c(F)c1F ZINC001212514612 1043219933 /nfs/dbraw/zinc/21/99/33/1043219933.db2.gz CGSGBMTXLIDRDT-UHFFFAOYSA-N -2 1 334.105 4.419 20 0 EIADML Cc1ccc(C(=O)[O-])cc1Nc1ccc(F)c(Br)c1[O-] ZINC001174984910 1051304027 /nfs/dbraw/zinc/30/40/27/1051304027.db2.gz WCEWTOZOEBPNJB-UHFFFAOYSA-N -2 1 340.148 4.044 20 0 EIADML CCc1c(Cl)cc(Nc2cncc(C(=O)[O-])c2)c([O-])c1Cl ZINC001175842367 1051800837 /nfs/dbraw/zinc/80/08/37/1051800837.db2.gz CTYCADXKVZCAMC-UHFFFAOYSA-N -2 1 327.167 4.098 20 0 EIADML O=C([O-])c1cc(/C=C\c2ccc([O-])c(Cl)c2)nc2ccccc21 ZINC000436563153 1041343415 /nfs/dbraw/zinc/34/34/15/1041343415.db2.gz MPLJLORYKFLPHJ-ALCCZGGFSA-N -2 1 325.751 4.462 20 0 EIADML O=C(Nc1cc(Cl)c([O-])cc1F)c1ccc2ccccc2c1[O-] ZINC000805258232 1046872542 /nfs/dbraw/zinc/87/25/42/1046872542.db2.gz DTHOUXXKNYOWGQ-UHFFFAOYSA-N -2 1 331.730 4.296 20 0 EIADML O=S(=O)([N-]c1ccc(F)c(O)c1)c1ccc(-c2cccs2)cc1 ZINC001194163479 1052091896 /nfs/dbraw/zinc/09/18/96/1052091896.db2.gz RYHUAXBLXVGEHL-UHFFFAOYSA-N -2 1 349.408 4.061 20 0 EIADML CC(C)(C)c1ccc(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)cc1 ZINC001167934787 1034721074 /nfs/dbraw/zinc/72/10/74/1034721074.db2.gz KGMONWJVQJITEZ-UHFFFAOYSA-N -2 1 345.379 4.069 20 0 EIADML CCOc1cc(/C=C/c2nc(C(=O)[O-])c(C)s2)cc(Cl)c1[O-] ZINC000436785958 1041480967 /nfs/dbraw/zinc/48/09/67/1041480967.db2.gz WOZGBYIXUZWPKE-SNAWJCMRSA-N -2 1 339.800 4.078 20 0 EIADML O=C(Nc1ccc([O-])c(Cl)c1)c1cc(Cl)cc(Cl)c1[O-] ZINC000072113519 216011212 /nfs/dbraw/zinc/01/12/12/216011212.db2.gz FJESHGFJIRVVOV-UHFFFAOYSA-N -2 1 332.570 4.310 20 0 EIADML O=C([O-])c1ccc(Nc2cc([O-])c(F)c(F)c2)cc1C(F)(F)F ZINC001211487365 1018757482 /nfs/dbraw/zinc/75/74/82/1018757482.db2.gz FBYADEJUYLTXCQ-UHFFFAOYSA-N -2 1 333.212 4.131 20 0 EIADML O=C([O-])c1ccc(Nc2cc(F)c([O-])cc2F)cc1C(F)(F)F ZINC001211489998 1018888211 /nfs/dbraw/zinc/88/82/11/1018888211.db2.gz MJRAPORPVZFMQV-UHFFFAOYSA-N -2 1 333.212 4.131 20 0 EIADML O=C(Nc1cc(Cl)c([O-])cc1F)c1ccc(C(F)(F)F)c([O-])c1 ZINC000805261321 1046872667 /nfs/dbraw/zinc/87/26/67/1046872667.db2.gz WVKZCDXGLUBUBJ-UHFFFAOYSA-N -2 1 349.667 4.161 20 0 EIADML O=c1[n-]c(F)c(Cl)c(Nc2c(F)ccc([O-])c2Cl)c1Cl ZINC001250228653 1050232788 /nfs/dbraw/zinc/23/27/88/1050232788.db2.gz IWFUPKHQMWOWMZ-UHFFFAOYSA-N -2 1 341.528 4.475 20 0 EIADML COc1cc(C(=O)[O-])ccc1Nc1c(Cl)ccc([O-])c1Cl ZINC001174677334 1051115321 /nfs/dbraw/zinc/11/53/21/1051115321.db2.gz WCEGUMKWQJVGHH-UHFFFAOYSA-N -2 1 328.151 4.149 20 0 EIADML O=C([O-])c1ccc2nc(/C=C\c3cc(F)c([O-])c(F)c3)sc2c1 ZINC000436915627 1041556050 /nfs/dbraw/zinc/55/60/50/1041556050.db2.gz RGZSKCHCGHZSEE-RJRFIUFISA-N -2 1 333.315 4.149 20 0 EIADML COc1cc(Nc2cc(Cl)c(C)c(Cl)c2[O-])ccc1C(=O)[O-] ZINC001174686472 1051121602 /nfs/dbraw/zinc/12/16/02/1051121602.db2.gz FIUUELOBIRIBJY-UHFFFAOYSA-N -2 1 342.178 4.458 20 0 EIADML O=C([O-])c1ccc(Nc2c(Cl)ccc(Br)c2[O-])cc1 ZINC001176714155 1052186176 /nfs/dbraw/zinc/18/61/76/1052186176.db2.gz KAEOBMBKAQSNMA-UHFFFAOYSA-N -2 1 342.576 4.250 20 0 EIADML O=C([O-])c1ccc(Nc2cc(Br)cc(Cl)c2[O-])cc1 ZINC001176714642 1052187922 /nfs/dbraw/zinc/18/79/22/1052187922.db2.gz RRRGBUPJVHQRIP-UHFFFAOYSA-N -2 1 342.576 4.250 20 0 EIADML