smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N+](C)(CC)CCCCCC(=O)[O-] ZINC000084385978 717135835 /nfs/dbraw/zinc/13/58/35/717135835.db2.gz LNQGOXWLOCJNKA-UHFFFAOYSA-O 0 0 202.318 2.118 1 5 BEBFRN Cc1cc(OC(=S)N(C)C)ccc1[N+](=O)[O-] ZINC000103173338 178206393 /nfs/dbraw/zinc/20/63/93/178206393.db2.gz GNOIARBGNCHSDR-UHFFFAOYSA-N 0 0 240.284 2.129 1 5 BEBFRN CC(C)Oc1c2cc([N+](=O)[O-])ccc2nn1C ZINC000095578874 167284651 /nfs/dbraw/zinc/28/46/51/167284651.db2.gz MYAULEBFBMHGQO-UHFFFAOYSA-N 0 0 235.243 2.269 1 5 BEBFRN Cc1cccc(-n2cnc([N+](=O)[O-])c2)c1 ZINC000095579371 179001444 /nfs/dbraw/zinc/00/14/44/179001444.db2.gz VMLKANQJBMQWCX-UHFFFAOYSA-N 0 0 203.201 2.089 1 5 BEBFRN O=[N+]([O-])c1ccc2c(c1)CN[C@@H](C(F)(F)F)C2 ZINC000013686931 182941688 /nfs/dbraw/zinc/94/16/88/182941688.db2.gz AZEWYBRFBDWZGW-SECBINFHSA-N 0 0 246.188 2.171 1 5 BEBFRN O=c1cc2ccccn2c2cccc(F)c12 ZINC000100996455 183263097 /nfs/dbraw/zinc/26/30/97/183263097.db2.gz CUQLKVNCVKJICF-UHFFFAOYSA-O 0 0 214.219 2.423 1 5 BEBFRN CCNc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1 ZINC000072112382 170177708 /nfs/dbraw/zinc/17/77/08/170177708.db2.gz OIWCVTVPPSSKGW-UHFFFAOYSA-N 0 0 232.243 2.417 1 5 BEBFRN CCCOc1c2cc([N+](=O)[O-])ccc2nn1C ZINC000095577715 169314208 /nfs/dbraw/zinc/31/42/08/169314208.db2.gz HYDHZTQROUASHC-UHFFFAOYSA-N 0 0 235.243 2.270 1 5 BEBFRN COc1cc2ccnc3ccn4cnc1c4c23 ZINC000014589417 175027552 /nfs/dbraw/zinc/02/75/52/175027552.db2.gz OTCDZQGGBMJUOA-UHFFFAOYSA-N 0 0 223.235 2.482 1 5 BEBFRN C[C@H]1O[C@H]2CCCC[C@@]23CCC[N+]1([O-])C3 ZINC000014708587 717110818 /nfs/dbraw/zinc/11/08/18/717110818.db2.gz LWVOWKXWHFNTLO-VHGBLZLWSA-N 0 0 211.305 2.400 1 5 BEBFRN Cc1nc2c3nc(C)[nH]c3c3[nH]c(C)nc3c2[nH]1 ZINC000013678090 180067186 /nfs/dbraw/zinc/06/71/86/180067186.db2.gz UWUCIHVBCVYCBJ-UHFFFAOYSA-N 0 0 240.270 2.241 1 5 BEBFRN O=NN1[C@@H]2CC[C@H]1c1ccc([N+](=O)[O-])cc12 ZINC000071296778 182877330 /nfs/dbraw/zinc/87/73/30/182877330.db2.gz IVBUVPGBVVGOQQ-VHSXEESVSA-N 0 0 219.200 2.468 1 5 BEBFRN O=NN1[C@@H]2C=C[C@H]1c1ccc([N+](=O)[O-])cc12 ZINC000071318401 182877728 /nfs/dbraw/zinc/87/77/28/182877728.db2.gz NFNCRPOYVHAMLS-VHSXEESVSA-N 0 0 217.184 2.244 1 5 BEBFRN CC1(C)CC(=O)Nc2cc([N+](=O)[O-])ccc2N1 ZINC000103178932 167883962 /nfs/dbraw/zinc/88/39/62/167883962.db2.gz LXGAKGYARPRFGD-UHFFFAOYSA-N 0 0 235.243 2.128 1 5 BEBFRN Cc1cc([N+](=O)[O-])ccc1Cn1ccnc1 ZINC000040465840 178271636 /nfs/dbraw/zinc/27/16/36/178271636.db2.gz SDWXRYIAMVYSNC-UHFFFAOYSA-N 0 0 217.228 2.148 1 5 BEBFRN COc1ccc2[nH]cc(CC[N+](C)(C)[O-])c2c1 ZINC000014589896 717110639 /nfs/dbraw/zinc/11/06/39/717110639.db2.gz AVIICGUHIIDHRN-UHFFFAOYSA-N 0 0 234.299 2.293 1 5 BEBFRN O=[N+]([O-])c1ccc(SCc2c[nH]cn2)nc1 ZINC000013743069 187251268 /nfs/dbraw/zinc/25/12/68/187251268.db2.gz AYCCHKHRXVVMGA-UHFFFAOYSA-N 0 0 236.256 2.005 1 5 BEBFRN C[C@@H](O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000040810842 187264372 /nfs/dbraw/zinc/26/43/72/187264372.db2.gz ZYEZJGCDZLNAKI-RXMQYKEDSA-N 0 0 201.609 2.302 1 5 BEBFRN O=[N+]([O-])c1c2n[nH]nc2c(Cl)c2ncccc21 ZINC000082157870 187281383 /nfs/dbraw/zinc/28/13/83/187281383.db2.gz KJRCKLWHGWGKKH-UHFFFAOYSA-N 0 0 249.617 2.068 1 5 BEBFRN COc1cc2cc([N+](=O)[O-])cnc2cc1OC ZINC000013737697 175026464 /nfs/dbraw/zinc/02/64/64/175026464.db2.gz NJUFEIBNPJJVJO-UHFFFAOYSA-N 0 0 234.211 2.160 1 5 BEBFRN CCOC(=O)/C=C\Oc1cccc([N+](=O)[O-])c1 ZINC000049803010 187270596 /nfs/dbraw/zinc/27/05/96/187270596.db2.gz CNKOVTRYZYHMHS-SREVYHEPSA-N 0 0 237.211 2.050 1 5 BEBFRN O=[N+]([O-])c1cccc(-c2nnn3c2CCCC3)c1 ZINC000096907569 182943990 /nfs/dbraw/zinc/94/39/90/182943990.db2.gz XKIRFDKKWDFSEH-UHFFFAOYSA-N 0 0 244.254 2.190 1 5 BEBFRN O=c1cc2ccccn2c2ccc(F)cc12 ZINC000100999251 183263014 /nfs/dbraw/zinc/26/30/14/183263014.db2.gz VWWPQRFTPFCIDS-UHFFFAOYSA-O 0 0 214.219 2.423 1 5 BEBFRN COc1ccc(N)c2[nH]c3ccccc3c(=O)c12 ZINC000058603071 175137097 /nfs/dbraw/zinc/13/70/97/175137097.db2.gz RLSVMXGDBRUYDQ-UHFFFAOYSA-N 0 0 240.262 2.272 1 5 BEBFRN C[N+](C)(CCCC(=O)[O-])Cc1ccccc1 ZINC000169308685 717155564 /nfs/dbraw/zinc/15/55/64/717155564.db2.gz NKKMZGBDBIJIFZ-UHFFFAOYSA-O 0 0 222.308 2.128 1 5 BEBFRN O=[N+]([O-])c1cccc(C2=NO[C@H]3CCC[C@H]23)c1 ZINC000005808540 182943929 /nfs/dbraw/zinc/94/39/29/182943929.db2.gz HYXSUUJIDDVYQH-QWRGUYRKSA-N 0 0 232.239 2.498 1 5 BEBFRN CC[N+](CC)(CC)CCCCC(=O)[O-] ZINC000084394912 717135904 /nfs/dbraw/zinc/13/59/04/717135904.db2.gz HSMKWJVHDJJMMT-UHFFFAOYSA-O 0 0 202.318 2.118 1 5 BEBFRN C/C=C(\C)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)[O-] ZINC000014767029 717110603 /nfs/dbraw/zinc/11/06/03/717110603.db2.gz VNARLHBYSZUQEN-TVXFFSJLSA-N 0 0 239.315 2.134 1 5 endogenous,in-man BEBFRN C/C=C(\C)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)[O-] ZINC000238757290 717162769 /nfs/dbraw/zinc/16/27/69/717162769.db2.gz VNARLHBYSZUQEN-PBKAXYKNSA-N 0 0 239.315 2.134 1 5 BEBFRN Cc1ncc([N+](=O)[O-])n1CCNc1ccccc1 ZINC000098084125 180176741 /nfs/dbraw/zinc/17/67/41/180176741.db2.gz LZLPNIFYGFTXPV-UHFFFAOYSA-N 0 0 246.270 2.212 1 5 BEBFRN O=c1cc2ccccn2c2c(F)cccc12 ZINC000100996584 183262826 /nfs/dbraw/zinc/26/28/26/183262826.db2.gz YQZHUOXQQLLXDX-UHFFFAOYSA-O 0 0 214.219 2.423 1 5 BEBFRN [O-][n+]1cc2c3c(ccc2c2ccccc21)OCO3 ZINC000040863845 183319001 /nfs/dbraw/zinc/31/90/01/183319001.db2.gz HABYBADUFUTYCE-UHFFFAOYSA-N 0 0 239.230 2.355 1 5 BEBFRN Cc1cc2nc3ccccc3nc2c(C(N)=O)c1 ZINC000027980948 177831705 /nfs/dbraw/zinc/83/17/05/177831705.db2.gz SAFSWTSLLSKSDC-UHFFFAOYSA-N 0 0 237.262 2.190 1 5 BEBFRN Cc1ccc(-n2cnc([N+](=O)[O-])c2)c(C)c1 ZINC000095572956 178346988 /nfs/dbraw/zinc/34/69/88/178346988.db2.gz RCGNAUXQXUAASA-UHFFFAOYSA-N 0 0 217.228 2.397 1 5 BEBFRN CCc1c(C)c([N+](=O)[O-])c2ccccc2[n+]1[O-] ZINC000005956009 171740840 /nfs/dbraw/zinc/74/08/40/171740840.db2.gz JVPFKNQZFFMUFJ-UHFFFAOYSA-N 0 0 232.239 2.252 1 5 BEBFRN Cc1ccc(-n2cnc([N+](=O)[O-])c2)cc1C ZINC000095577209 178347645 /nfs/dbraw/zinc/34/76/45/178347645.db2.gz YGODQZGGAWGALL-UHFFFAOYSA-N 0 0 217.228 2.397 1 5 BEBFRN O=C(Nc1ccncc1[N+](=O)[O-])c1cccs1 ZINC000003897575 182387913 /nfs/dbraw/zinc/38/79/13/182387913.db2.gz LCDXTCLLMRQHQG-UHFFFAOYSA-N 0 0 249.251 2.304 1 5 BEBFRN O=c1nc(-c2ccccc2[N+](=O)[O-])ss1 ZINC000095587974 183008419 /nfs/dbraw/zinc/00/84/19/183008419.db2.gz FPOBOAUNNRYWDU-UHFFFAOYSA-N 0 0 240.265 2.140 1 5 BEBFRN Cc1nc2c3ccccc3cc[n+]2c(C)c1[O-] ZINC000013981525 180073768 /nfs/dbraw/zinc/07/37/68/180073768.db2.gz IIAHSBNBHXMKSO-UHFFFAOYSA-O 0 0 225.271 2.296 1 5 BEBFRN Nc1ncnc2c1sc1nc3ccccc3n12 ZINC000013219024 181810987 /nfs/dbraw/zinc/81/09/87/181810987.db2.gz OJXSBPHOWSWSAT-UHFFFAOYSA-N 0 0 241.279 2.074 1 5 BEBFRN O=c1cc2ccccn2c2cc(F)ccc12 ZINC000101378245 183263020 /nfs/dbraw/zinc/26/30/20/183263020.db2.gz KDRYHPDPFFZJEB-UHFFFAOYSA-O 0 0 214.219 2.423 1 5 BEBFRN C[N+](C)([O-])CCc1c[nH]c2ccccc12 ZINC000015121220 177488131 /nfs/dbraw/zinc/48/81/31/177488131.db2.gz FSRSWKRQDYWUFG-UHFFFAOYSA-N 0 0 204.273 2.285 1 5 biogenic,in-vitro BEBFRN O=c1c2ccc(O)cc2oc2c(O)cccc12 ZINC000028456059 560091685 /nfs/dbraw/zinc/09/16/85/560091685.db2.gz TYKHURSBFYCUAT-UHFFFAOYSA-N 0 0 228.203 2.357 1 5 biogenic,in-vitro BEBFRN O=c1cc2[nH]ccc3c4ccccc4n(c3-2)c1=O ZINC000100406340 290765787 /nfs/dbraw/zinc/76/57/87/290765787.db2.gz HOTCTNQHGRFRLK-UHFFFAOYSA-N 0 0 236.230 2.144 1 5 biogenic,in-vitro BEBFRN CC(C)=CC[N+]12CCC[C@@H]1[C@@H](C(=O)[O-])CC2 ZINC000014850308 187391226 /nfs/dbraw/zinc/39/12/26/187391226.db2.gz SEQFLUHCWYJYBN-KTYPHDMWSA-O 0 0 224.324 2.036 1 5 BEBFRN O=[N+]([O-])c1ccc2[nH]c(-c3ccc[nH]3)nc2c1 ZINC000098085469 188149350 /nfs/dbraw/zinc/14/93/50/188149350.db2.gz YNJIISOYKIYRQS-UHFFFAOYSA-N 0 0 228.211 2.466 1 5 BEBFRN O=[N+]([O-])c1cn(-c2c(F)cccc2F)cn1 ZINC000095574100 182955696 /nfs/dbraw/zinc/95/56/96/182955696.db2.gz UDIIEMYPPDHOPO-UHFFFAOYSA-N 0 0 225.154 2.059 1 5 BEBFRN O=c1ccc2cc3cc([N+](=O)[O-])oc3cc2o1 ZINC000064560776 183001583 /nfs/dbraw/zinc/00/15/83/183001583.db2.gz VVLFUNBKTUJMPN-UHFFFAOYSA-N 0 0 231.163 2.447 1 5 BEBFRN CCn1cnc2c3ccccc3nc(C)c2c1=O ZINC000073198154 172232219 /nfs/dbraw/zinc/23/22/19/172232219.db2.gz WXBCXGWMPAIXFA-UHFFFAOYSA-N 0 0 239.278 2.273 1 5 BEBFRN Cc1cccc2nc3c(cccc3C(N)=O)nc12 ZINC000027980939 179230921 /nfs/dbraw/zinc/23/09/21/179230921.db2.gz PZBHEYZCCDJGFS-UHFFFAOYSA-N 0 0 237.262 2.190 1 5 BEBFRN C[C@H](O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000040810841 187428229 /nfs/dbraw/zinc/42/82/29/187428229.db2.gz ZYEZJGCDZLNAKI-YFKPBYRVSA-N 0 0 201.609 2.302 1 5 BEBFRN c1nnc2sc3cc4ccccc4c-3nn12 ZINC000072117024 183457258 /nfs/dbraw/zinc/45/72/58/183457258.db2.gz JQMVEOCZKLBLBL-UHFFFAOYSA-N 0 0 226.264 2.444 1 5 BEBFRN CC(C)Oc1ccc2oc(=O)c([N+](=O)[O-])cc2c1 ZINC000013737800 167303669 /nfs/dbraw/zinc/30/36/69/167303669.db2.gz DSKKVXARQQNPSG-UHFFFAOYSA-N 0 0 249.222 2.488 1 5 BEBFRN CC(C)=CC[N+]12CCC[C@@H]1[C@H](C(=O)[O-])CC2 ZINC000013366085 717107708 /nfs/dbraw/zinc/10/77/08/717107708.db2.gz SEQFLUHCWYJYBN-QAYQGLBKSA-O 0 0 224.324 2.036 1 5 BEBFRN Cc1cccc2nc3cccc(C(N)=O)c3nc12 ZINC000027979414 179230823 /nfs/dbraw/zinc/23/08/23/179230823.db2.gz FXVNOBHHTGCEQM-UHFFFAOYSA-N 0 0 237.262 2.190 1 5 BEBFRN Cc1ncc([N+](=O)[O-])n1CNc1ccccc1 ZINC000098084994 180175477 /nfs/dbraw/zinc/17/54/77/180175477.db2.gz FVRURUMIUDKOIP-UHFFFAOYSA-N 0 0 232.243 2.169 1 5 BEBFRN O=[N+]([O-])c1c[nH]c(-c2nnc(-c3ccco3)o2)c1 ZINC000103287089 188151099 /nfs/dbraw/zinc/15/10/99/188151099.db2.gz SQJGWELQWXQAGC-UHFFFAOYSA-N 0 0 246.182 2.233 1 5 BEBFRN Nc1nc2ccc3ccc(Cl)cc3c2c(=O)[nH]1 ZINC000013832389 181792363 /nfs/dbraw/zinc/79/23/63/181792363.db2.gz PLRVFYBEWPHSDO-UHFFFAOYSA-N 0 0 245.669 2.312 1 5 BEBFRN Nc1nc2ccc3cc(Cl)ccc3c2c(=O)[nH]1 ZINC000013832387 181793282 /nfs/dbraw/zinc/79/32/82/181793282.db2.gz LJWDJIUUAKRHQJ-UHFFFAOYSA-N 0 0 245.669 2.312 1 5 BEBFRN O=c1c2ccc([N+](=O)[O-])cc2[nH]c2c1CCCC2 ZINC000072108552 182986613 /nfs/dbraw/zinc/98/66/13/182986613.db2.gz ZTZRBCNMEDLOAW-UHFFFAOYSA-N 0 0 244.250 2.315 1 5 BEBFRN