smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=N/[O-])[C@@H]1OCCc2ccccc21 104119455 166050756 /nfs/dbraw/zinc/05/07/56/166050756.db2.gz JACRXMUIKAJXPE-LCFDYFRESA-N -1 1 191.230 2.151 40 30 AEEBMM C/C(=N/[O-])[C@H]1OCCc2ccccc21 104119448 166052683 /nfs/dbraw/zinc/05/26/83/166052683.db2.gz JACRXMUIKAJXPE-HQQGHWSLSA-N -1 1 191.230 2.151 40 30 AEEBMM C/C(=N\[O-])[C@@H]1OCCc2ccccc21 12417357 166053271 /nfs/dbraw/zinc/05/32/71/166053271.db2.gz JACRXMUIKAJXPE-SERMCNLOSA-N -1 1 191.230 2.151 40 30 AEEBMM C/C(=N\[O-])c1ccc(F)s1 67802968 166053832 /nfs/dbraw/zinc/05/38/32/166053832.db2.gz RSTSNZBTXCHQFH-XBXARRHUSA-N -1 1 159.185 2.085 40 30 AEEBMM C/C(=N\[O-])[C@H]1OCCc2ccccc21 12417348 166054773 /nfs/dbraw/zinc/05/47/73/166054773.db2.gz JACRXMUIKAJXPE-OYGDSYQHSA-N -1 1 191.230 2.151 40 30 AEEBMM C/C(C/C(=N\[O-])c1ccccc1)=N\O 14651487 166055330 /nfs/dbraw/zinc/05/53/30/166055330.db2.gz MGADDLLJANVMRF-TXSAMIJNSA-N -1 1 192.218 2.105 40 30 AEEBMM C=CCn1c(CCCC)n[n-]c1=S 16851378 166208162 /nfs/dbraw/zinc/20/81/62/166208162.db2.gz YYBIAHNDRSLNOD-UHFFFAOYSA-N -1 1 197.307 2.469 40 30 AEEBMM CC(=O)C1=C([O-])CC(C)(C)CC1=S 101406372 166237253 /nfs/dbraw/zinc/23/72/53/166237253.db2.gz AJHVJPONXBTTAX-UHFFFAOYSA-N -1 1 198.287 2.148 40 30 AEEBMM CC/C(=N\[O-])c1cc(C)ccc1O 5633771 166656082 /nfs/dbraw/zinc/65/60/82/166656082.db2.gz ORIIBRPXSQXWGI-PKNBQFBNSA-N -1 1 179.219 2.289 40 30 AEEBMM CCC(=O)C1=C([O-])CC(C)(C)CC1=O 104229660 166757204 /nfs/dbraw/zinc/75/72/04/166757204.db2.gz REBIMNIGFVPZOI-UHFFFAOYSA-N -1 1 196.246 2.167 40 30 AEEBMM CCCOc1ccccc1/C=N/[O-] 13747750 167021008 /nfs/dbraw/zinc/02/10/08/167021008.db2.gz RGCMZYMCFBSSIG-DHZHZOJOSA-N -1 1 179.219 2.284 40 30 AEEBMM Cc1noc2c1/C(=N\[O-])CC(C)(C)C2 11551504 169003383 /nfs/dbraw/zinc/00/33/83/169003383.db2.gz XPLYXIZROZQZJO-XFFZJAGNSA-N -1 1 194.234 2.134 40 30 AEEBMM N#Cc1cc2ccccc2cc1[O-] 35923569 169119070 /nfs/dbraw/zinc/11/90/70/169119070.db2.gz JWPUYMTZIAJFKX-UHFFFAOYSA-N -1 1 169.183 2.417 40 30 AEEBMM N#Cc1coc2cccc([O-])c12 212067265 169129755 /nfs/dbraw/zinc/12/97/55/169129755.db2.gz LNBHKWZMLOWZHN-UHFFFAOYSA-N -1 1 159.144 2.010 40 30 AEEBMM [O-]/N=C1/CCSc2ccccc21 4498780 169313578 /nfs/dbraw/zinc/31/35/78/169313578.db2.gz RARVWGVWROHFMP-NTMALXAHSA-N -1 1 179.244 2.361 40 30 AEEBMM [O-]/N=C/c1cc(Cl)ncc1Cl 100361660 169313757 /nfs/dbraw/zinc/31/37/57/169313757.db2.gz HWJZBZVZTUBERC-WTDSWWLTSA-N -1 1 191.017 2.197 40 30 AEEBMM [O-]/N=C1/c2ccccc2-c2ncccc21 12410445 169314131 /nfs/dbraw/zinc/31/41/31/169314131.db2.gz NWAOQEFDCMNPGW-OWBHPGMISA-N -1 1 196.209 2.289 40 30 AEEBMM [O-]/N=C/[C@@H]1C=C(F)C=C[C@@]1(F)Cl 95931619 169314170 /nfs/dbraw/zinc/31/41/70/169314170.db2.gz QPYKYWXKNIVEKV-AVPWMXGASA-N -1 1 193.580 2.390 40 30 AEEBMM [O-]/N=C/c1cccc(Cl)c1F 100479075 169314303 /nfs/dbraw/zinc/31/43/03/169314303.db2.gz DVVQELKQJJTHIY-ONNFQVAWSA-N -1 1 173.574 2.287 40 30 AEEBMM [O-]/N=C/c1cc(Cl)ccc1F 100474613 169314339 /nfs/dbraw/zinc/31/43/39/169314339.db2.gz YGOLWJMMEQRTQY-ONNFQVAWSA-N -1 1 173.574 2.287 40 30 AEEBMM [O-]/N=C/[C@H]1C=C(F)C=C[C@@]1(F)Cl 100293283 169314428 /nfs/dbraw/zinc/31/44/28/169314428.db2.gz QPYKYWXKNIVEKV-WSIHSSLBSA-N -1 1 193.580 2.390 40 30 AEEBMM [O-]/N=C\c1ccccc1Cl 100438292 169315509 /nfs/dbraw/zinc/31/55/09/169315509.db2.gz FZIVKDWRLLMSEJ-UITAMQMPSA-N -1 1 155.584 2.148 40 30 AEEBMM [O-]/N=C\c1ccc(Cl)cc1 95644705 169315590 /nfs/dbraw/zinc/31/55/90/169315590.db2.gz QKWBTCRVPQHOMT-UITAMQMPSA-N -1 1 155.584 2.148 40 30 AEEBMM N#Cc1c([O-])ccc2ccccc12 31829493 171049813 /nfs/dbraw/zinc/04/98/13/171049813.db2.gz FQEORPZFSMZRSP-UHFFFAOYSA-N -1 1 169.183 2.417 40 30 AEEBMM [O-]N=Cc1ccc(Cl)s1 252387936 325635294 /nfs/dbraw/zinc/63/52/94/325635294.db2.gz BSCXOEKTNDPEQX-UHFFFAOYSA-N -1 1 161.613 2.210 40 30 AEEBMM CCCCCCC[P@](=O)([O-])O 2146815 342970081 /nfs/dbraw/zinc/97/00/81/342970081.db2.gz VAJFLSRDMGNZJY-UHFFFAOYSA-N -1 1 180.184 2.135 40 30 in-vitro AEEBMM CCC/C(=N\[O-])c1ccc(O)cc1O 5417178 343002073 /nfs/dbraw/zinc/00/20/73/343002073.db2.gz YCKWYIRYEKQIRQ-PKNBQFBNSA-N -1 1 195.218 2.076 40 30 AEEBMM CC(C)c1cc([O-])ccc1C#N 39103794 343198788 /nfs/dbraw/zinc/19/87/88/343198788.db2.gz AMZJQKPUROMHDZ-UHFFFAOYSA-N -1 1 161.204 2.387 40 30 in-vitro AEEBMM Cc1cc([O-])c(C#N)cc1Cl 71454587 343553041 /nfs/dbraw/zinc/55/30/41/343553041.db2.gz LSSPVTRPVFYZDF-UHFFFAOYSA-N -1 1 167.595 2.226 40 30 AEEBMM [O-]/N=C/[C@@H]1C=C(F)C=C[C@]1(F)Cl 95931620 343690644 /nfs/dbraw/zinc/69/06/44/343690644.db2.gz QPYKYWXKNIVEKV-RLENYVHXSA-N -1 1 193.580 2.390 40 30 AEEBMM CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C=C2[O-] 100363554 343715968 /nfs/dbraw/zinc/71/59/68/343715968.db2.gz CZNRVVWWEPXWRX-HQJQHLMTSA-N -1 1 180.247 2.454 40 30 AEEBMM CC1(C)[C@H]2CC[C@]1(C)C(=O)C=C2[O-] 100363550 343715973 /nfs/dbraw/zinc/71/59/73/343715973.db2.gz CZNRVVWWEPXWRX-WRWORJQWSA-N -1 1 180.247 2.454 40 30 AEEBMM [O-]/N=C/[C@H]1C=C(F)C=C[C@]1(F)Cl 211285405 344377360 /nfs/dbraw/zinc/37/73/60/344377360.db2.gz QPYKYWXKNIVEKV-VABKQTIZSA-N -1 1 193.580 2.390 40 30 AEEBMM Cc1cc(Cl)cc(/C=N/[O-])c1O 216770761 344399053 /nfs/dbraw/zinc/39/90/53/344399053.db2.gz QEUOOSBQHCPQBN-ONNFQVAWSA-N -1 1 185.610 2.162 40 30 AEEBMM Cc1cc(Cl)cc(C#N)c1[O-] 225286645 344479390 /nfs/dbraw/zinc/47/93/90/344479390.db2.gz SIQPPKKBRKKJRN-UHFFFAOYSA-N -1 1 167.595 2.226 40 30 AEEBMM CCOc1cc([O-])c(C#N)cc1Cl 72219814 351616570 /nfs/dbraw/zinc/61/65/70/351616570.db2.gz PIUFBKYOHPBFHE-UHFFFAOYSA-N -1 1 197.621 2.316 40 30 AEEBMM CCOc1cc(C#N)c(Cl)cc1[O-] 225293526 351797646 /nfs/dbraw/zinc/79/76/46/351797646.db2.gz XEABOSZHZYDBOS-UHFFFAOYSA-N -1 1 197.621 2.316 40 30 AEEBMM [O-]N=Cc1ccc(F)c(Cl)c1 253476008 351845306 /nfs/dbraw/zinc/84/53/06/351845306.db2.gz IAYMCXBREVAUIX-UHFFFAOYSA-N -1 1 173.574 2.287 40 30 AEEBMM C/C(=N/[O-])c1cc(F)ccc1F 105626115 573274656 /nfs/dbraw/zinc/27/46/56/573274656.db2.gz PNDLMUZXCOMQSH-WZUFQYTHSA-N -1 1 171.146 2.163 40 30 AEEBMM