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=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC[C@@H](COC(=O)/C(=C\C)CO)[C@H]12 ZINC000238736920 717162157 /nfs/dbraw/zinc/16/21/57/717162157.db2.gz MUIDVKVQYZTVRF-YRIUDZDXSA-N 0 0 353.415 1.453 1 5 FDBFRN CCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000027891278 717115185 /nfs/dbraw/zinc/11/51/85/717115185.db2.gz LUDAPTTVRAPYHF-AWEZNQCLSA-O 0 0 356.376 1.575 1 5 FDBFRN C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@H]23 ZINC000034871303 717124682 /nfs/dbraw/zinc/12/46/82/717124682.db2.gz PLGBHVNNYDZWGZ-DEDUPJMDSA-N 0 0 351.399 1.205 1 5 in-vitro FDBFRN C[C@H]1OC=C2[C@@H]3N(C(=O)CO)c4ccccc4[C@@]34CC[N+]3([O-])C[C@@H]1[C@@H]2C[C@@H]43 ZINC000085831144 717137263 /nfs/dbraw/zinc/13/72/63/717137263.db2.gz SIWBYEAWVJIDIQ-XHKOTHSASA-N 0 0 368.433 1.671 1 5 FDBFRN COC(=O)C1=C2Nc3c(cccc3O)[C@]23CC[N@+]2([O-])C[C@H](C(C)=O)[C@H]1C[C@H]32 ZINC000255219513 717171199 /nfs/dbraw/zinc/17/11/99/717171199.db2.gz IHIQBVVJOJVAEQ-HFQXXQDVSA-N 0 0 370.405 1.808 1 5 FDBFRN Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc([N+](=O)[O-])cc3)ncc1CC2 ZINC000049112094 205171139 /nfs/dbraw/zinc/17/11/39/205171139.db2.gz RNNCVRNBQXSBEN-UHFFFAOYSA-N 0 0 365.353 1.726 1 5 FDBFRN O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000072107296 205467894 /nfs/dbraw/zinc/46/78/94/205467894.db2.gz GEARGYJDKCLXCD-UHFFFAOYSA-N 0 0 363.351 1.892 1 5 FDBFRN CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000150549194 206145098 /nfs/dbraw/zinc/14/50/98/206145098.db2.gz PSPFLRBRFKLHEW-UHFFFAOYSA-N 0 0 355.306 1.859 1 5 FDBFRN COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N+]2([O-])C[C@H]([C@@H](C)O)[C@@H]1C[C@@H]32 ZINC000015149231 717111220 /nfs/dbraw/zinc/11/12/20/717111220.db2.gz WSBPZWLQDOELJZ-OQFJYQQISA-N 0 0 356.422 1.894 1 5 FDBFRN CCn1nc(C(=O)N(C)C)c2c(C)n(-c3cccc([N+](=O)[O-])c3)nc2c1=O ZINC000049070740 205168437 /nfs/dbraw/zinc/16/84/37/205168437.db2.gz QKFHSCNEYNGWEX-UHFFFAOYSA-N 0 0 370.369 1.521 1 5 FDBFRN CCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CC ZINC000013508374 717108766 /nfs/dbraw/zinc/10/87/66/717108766.db2.gz LMBVWVMURYPSQM-GFCCVEGCSA-O 0 0 370.359 1.101 1 5 in-vitro FDBFRN CCOC(=O)c1nnn(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1C ZINC000045384513 205121514 /nfs/dbraw/zinc/12/15/14/205121514.db2.gz WEZDYGZKGPYDGC-UHFFFAOYSA-N 0 0 354.344 1.103 1 5 FDBFRN NC(=O)CC[C@@H]([NH2+]Cc1c2ccccc2[n+]([O-])c2ccccc21)C(=O)[O-] ZINC000005884147 207120098 /nfs/dbraw/zinc/12/00/98/207120098.db2.gz GICJSHZCIMYWAS-OAHLLOKOSA-N 0 0 353.378 1.435 1 5 FDBFRN CN1CCN(c2ccc([C@@H]3CC(c4ccc([N+](=O)[O-])o4)=NO3)cn2)C(=O)C1 ZINC000095561212 209080249 /nfs/dbraw/zinc/08/02/49/209080249.db2.gz OFNMIOPMUGTZHI-AWEZNQCLSA-N 0 0 371.353 1.727 1 5 FDBFRN O=C(N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1 ZINC000005974078 219707745 /nfs/dbraw/zinc/70/77/45/219707745.db2.gz XSEMVOCUQUIOJC-VIFPVBQESA-N 0 0 372.259 1.881 1 5 FDBFRN CO[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2C(=O)N1Nc1ccc([N+](=O)[O-])cc1 ZINC000005741862 207115520 /nfs/dbraw/zinc/11/55/20/207115520.db2.gz QMGJCDOLIAZUSN-MBNYWOFBSA-N 0 0 353.331 1.231 1 5 FDBFRN COC(=O)C1=C2Nc3c(cccc3O)[C@]23CC[N+]2([O-])C[C@H](C(C)=O)[C@H]1C[C@H]32 ZINC000169723801 717157298 /nfs/dbraw/zinc/15/72/98/717157298.db2.gz CTKRJFAGLPBIOI-UJWUHRNLSA-N 0 0 370.405 1.831 1 5 FDBFRN Cc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccco1 ZINC000103210404 209248227 /nfs/dbraw/zinc/24/82/27/209248227.db2.gz CJWJBSYJMZUYGZ-UHFFFAOYSA-N 0 0 364.339 1.140 1 5 FDBFRN CC[N+](C)(C)CCCNC(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1C ZINC000101992503 209232130 /nfs/dbraw/zinc/23/21/30/209232130.db2.gz BXZGHEQWADNKNX-UHFFFAOYSA-O 0 0 368.479 1.150 1 5 FDBFRN CN1C(C(=O)NCCCC[N+](C)(C)C)=C([O-])c2ccccc2S1(=O)=O ZINC000102036508 209231663 /nfs/dbraw/zinc/23/16/63/209231663.db2.gz NCLMCOWOXNQYEN-UHFFFAOYSA-O 0 0 368.479 1.150 1 5 FDBFRN CO[C@@]1(c2ccccc2)c2cc([N+](=O)[O-])ccc2NC(=O)CN1[N+](=O)[O-] ZINC000033829251 208099920 /nfs/dbraw/zinc/09/99/20/208099920.db2.gz CVMINZNNCYAHTH-INIZCTEOSA-N 0 0 358.310 1.888 1 5 FDBFRN COC(=O)[C@@]1(O)C[C@@]23C=CC[N+]4([O-])CC[C@@]5(c6ccccc6N[C@]15[C@H]2C)[C@H]34 ZINC000095912267 291038887 /nfs/dbraw/zinc/03/88/87/291038887.db2.gz SZURHNIKTSQFGG-NWMARJRKSA-N 0 0 368.433 1.689 1 5 biogenic,in-vitro FDBFRN CC1(C)[C@@H](n2cnc3ccccc3c2=O)C(=O)C[C@@H]2[C@@H](O)CCC[N@+]21[O-] ZINC000253868786 717169023 /nfs/dbraw/zinc/16/90/23/717169023.db2.gz GLLVUDAEIXXQDP-XCLVFQIOSA-N 0 0 357.410 1.527 1 5 FDBFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[N+]34CCC(CC3)CC4)[C@H](C)[C@H]12 ZINC000026274629 717114119 /nfs/dbraw/zinc/11/41/19/717114119.db2.gz JZQAZVHIAIFETA-ORJPDJGRSA-O 0 0 361.462 1.369 1 5 FDBFRN O=C1CC[C@H](N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)C(=O)N1 ZINC000049036740 211881735 /nfs/dbraw/zinc/88/17/35/211881735.db2.gz HOOZLOYFWZBRPS-LBPRGKRZSA-N 0 0 353.290 1.149 1 5 FDBFRN C[C@@H]1C[C@]2(C)CC(=O)O[C@@H]3CC[N+]4([O-])CC[C@H](COC(=O)[C@]1(C)O2)[C@H]34 ZINC000238763464 717163059 /nfs/dbraw/zinc/16/30/59/717163059.db2.gz MUWGFENKHGSRKH-ASUAAZIMSA-N 0 0 353.415 1.526 1 5 FDBFRN O=c1n(-c2ccc([N+](=O)[O-])cc2)nc2c(=O)[nH]c3c([N+](=O)[O-])cccc3n12 ZINC000013580745 211040550 /nfs/dbraw/zinc/04/05/50/211040550.db2.gz QXWJVWVXPIOWBX-UHFFFAOYSA-N 0 0 368.265 1.143 1 5 FDBFRN O=C(N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccccc1OC(F)(F)F ZINC000082153844 221706816 /nfs/dbraw/zinc/70/68/16/221706816.db2.gz DRTLOASVNGAYMK-QMMMGPOBSA-N 0 0 372.259 1.881 1 5 FDBFRN C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC1=O)[C@H]23 ZINC000105159121 717147812 /nfs/dbraw/zinc/14/78/12/717147812.db2.gz PLGBHVNNYDZWGZ-BDXXKSBYSA-N 0 0 351.399 1.205 1 5 FDBFRN O=C(NN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@@H]21)c1ccc([N+](=O)[O-])cc1 ZINC000058492046 212012438 /nfs/dbraw/zinc/01/24/38/212012438.db2.gz AGTXHHZRNMTLHL-LEYGVYNDSA-N 0 0 353.334 1.293 1 5 FDBFRN C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC1=O)[C@H]23 ZINC000105159115 717147687 /nfs/dbraw/zinc/14/76/87/717147687.db2.gz PLGBHVNNYDZWGZ-SIHRSNHTSA-N 0 0 351.399 1.205 1 5 FDBFRN O=C1[C@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)N1c1cc(OCC(F)F)cc([N+](=O)[O-])c1 ZINC000013960353 220100437 /nfs/dbraw/zinc/10/04/37/220100437.db2.gz WUVVJOJHDPVBOU-VWUVDNNOSA-N 0 0 368.292 1.906 1 5 FDBFRN CCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000038791443 717126200 /nfs/dbraw/zinc/12/62/00/717126200.db2.gz XHIJUZNRGPLVKF-CQSZACIVSA-O 0 0 370.403 1.701 1 5 FDBFRN COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N+]2([O-])C[C@@H]([C@H](C)O)[C@@H]1C[C@@H]32 ZINC000085663233 717136981 /nfs/dbraw/zinc/13/69/81/717136981.db2.gz WSBPZWLQDOELJZ-AMLRROLDSA-N 0 0 356.422 1.894 1 5 FDBFRN CC1(C)[C@@H](n2cnc3ccccc3c2=O)C(=O)C[C@@H]2[C@@H](O)CCC[N@@+]21[O-] ZINC000253868784 717169099 /nfs/dbraw/zinc/16/90/99/717169099.db2.gz GLLVUDAEIXXQDP-AAFXUOQASA-N 0 0 357.410 1.527 1 5 FDBFRN CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1cccc([N+](=O)[O-])c1 ZINC000169335759 210175667 /nfs/dbraw/zinc/17/56/67/210175667.db2.gz SNNXHKVSRRFDAY-HNNXBMFYSA-N 0 0 364.379 1.661 1 5 FDBFRN O=C1c2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]2C[C@@H](O)CN12 ZINC000096917669 222139336 /nfs/dbraw/zinc/13/93/36/222139336.db2.gz UKEZKGGRSYFGFS-PBHICJAKSA-N 0 0 367.361 1.717 1 5 FDBFRN COC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000026650741 220518822 /nfs/dbraw/zinc/51/88/22/220518822.db2.gz QOJHCNHNOMULJQ-UHFFFAOYSA-N 0 0 361.335 1.968 1 5 FDBFRN Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3[N+](=O)[O-])ncc1CC2 ZINC000049071901 221019724 /nfs/dbraw/zinc/01/97/24/221019724.db2.gz GXNUDSNBBQOPIA-UHFFFAOYSA-N 0 0 365.353 1.726 1 5 FDBFRN CCN1CCN(C2=C(Cl)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000064474593 221147801 /nfs/dbraw/zinc/14/78/01/221147801.db2.gz XNLCISMHHOSRBF-UHFFFAOYSA-N 0 0 364.789 1.556 1 5 FDBFRN COc1ccc([C@H]2OC(Cn3c(C)ncc3[N+](=O)[O-])=NN2C(C)=O)cc1 ZINC000096929455 222142960 /nfs/dbraw/zinc/14/29/60/222142960.db2.gz OAOBEBARUZJCID-MRXNPFEDSA-N 0 0 359.342 1.999 1 5 FDBFRN C/C=C1/C[N+]2([O-])CC[C@@H]1[C@@](CO)(C(=O)CO)c1[nH]c3ccccc3c1C2 ZINC000238759795 717162614 /nfs/dbraw/zinc/16/26/14/717162614.db2.gz MNNRWGNAWCNEAV-MATOVQAXSA-N 0 0 356.422 1.754 1 5 FDBFRN COc1cc2nc3n(c(=O)c2cc1OC)-c1ccc([N+](=O)[O-])cc1C3=O ZINC000001655225 219414941 /nfs/dbraw/zinc/41/49/41/219414941.db2.gz GNQYOFKHSATVEQ-UHFFFAOYSA-N 0 0 353.290 1.856 1 5 FDBFRN C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23 ZINC000017420917 717113219 /nfs/dbraw/zinc/11/32/19/717113219.db2.gz PLGBHVNNYDZWGZ-UHLIBGFFSA-N 0 0 351.399 1.205 1 5 in-vitro FDBFRN C[N+]1(CCO[P@@](=O)([O-])OCCOC2CCCCC2)CCOCC1 ZINC000027874609 717115115 /nfs/dbraw/zinc/11/51/15/717115115.db2.gz YTTSBHJNOIGVTG-UHFFFAOYSA-O 0 0 352.388 1.946 1 5 FDBFRN CC(=O)N1c2ccccc2[C@@]23CC[N+]4([O-])CC5=CCO[C@H](O)[C@H]([C@@H]12)[C@H]5C[C@@H]34 ZINC000238742966 717162224 /nfs/dbraw/zinc/16/22/24/717162224.db2.gz DWKDSPXGZLYOEM-LOYUKMTOSA-N 0 0 368.433 1.671 1 5 FDBFRN COC(=O)C1=C2Nc3c(cccc3O)[C@]23CC[N@@+]2([O-])C[C@H](C(C)=O)[C@H]1C[C@H]32 ZINC000299811592 717180529 /nfs/dbraw/zinc/18/05/29/717180529.db2.gz IHIQBVVJOJVAEQ-VNMXKGOCSA-N 0 0 370.405 1.808 1 5 FDBFRN COc1cc(N2C(=O)[C@@H](O)[C@H]2c2ccc([N+](=O)[O-])o2)cc(OC)c1OC ZINC000026164002 220507926 /nfs/dbraw/zinc/50/79/26/220507926.db2.gz JBOKIFBCJUXOEW-KGLIPLIRSA-N 0 0 364.310 1.662 1 5 FDBFRN C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@H]23 ZINC000100202682 717142615 /nfs/dbraw/zinc/14/26/15/717142615.db2.gz PLGBHVNNYDZWGZ-YIVRHVGISA-N 0 0 351.399 1.205 1 5 in-vitro FDBFRN C[C@@H]1C[C@]2(C)CC(=O)O[C@@H]3CC[N+]4([O-])CC=C(COC(=O)[C@@]1(C)O2)[C@H]34 ZINC000238761623 717162539 /nfs/dbraw/zinc/16/25/39/717162539.db2.gz FYYMGMWFZHHKJU-CJZOEORPSA-N 0 0 351.399 1.446 1 5 FDBFRN CN1CCc2c(c(Br)c([N+](=O)[O-])c3[nH]c(=O)c(=O)[nH]c23)C1 ZINC000013743330 220091906 /nfs/dbraw/zinc/09/19/06/220091906.db2.gz NENSCQVKSIWVEO-UHFFFAOYSA-N 0 0 355.148 1.287 1 5 FDBFRN Cc1nc(CS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])n1C[C@@H](C)O ZINC000040918151 220924887 /nfs/dbraw/zinc/92/48/87/220924887.db2.gz BEYNALZRYUPPCR-SECBINFHSA-N 0 0 357.363 1.594 1 5 FDBFRN CC(=O)N1C(=O)[C@](O)(Cc2nc3sccn3c2[N+](=O)[O-])c2ccccc21 ZINC000049785169 221027829 /nfs/dbraw/zinc/02/78/29/221027829.db2.gz REVVCTXLTQSVOF-INIZCTEOSA-N 0 0 372.362 1.627 1 5 FDBFRN COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000073166953 221559826 /nfs/dbraw/zinc/55/98/26/221559826.db2.gz NYMFGLSRLFYOTE-INIZCTEOSA-N 0 0 363.395 1.754 1 5 FDBFRN COC(=O)C1=C2Nc3c(cccc3O)[C@]23CC[N+]2([O-])C[C@H](C(C)=O)[C@H]1C[C@H]32 ZINC000049803109 221027956 /nfs/dbraw/zinc/02/79/56/221027956.db2.gz IHIQBVVJOJVAEQ-WUYNXKEOSA-N 0 0 370.405 1.808 1 5 FDBFRN CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000096272046 222107174 /nfs/dbraw/zinc/10/71/74/222107174.db2.gz 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