smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OC)C[N+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000040901492 717127926 /nfs/dbraw/zinc/12/79/26/717127926.db2.gz IECCNANMTMVKDU-PLEWWHCXSA-N 1 0 354.426 3.233 1 5 FGBFRO COC(=O)c1ccc2nc3n(C)c4ccccc4c(NCCC[NH3+])c-3c2c1 ZINC000103142082 205985377 /nfs/dbraw/zinc/98/53/77/205985377.db2.gz HNIOHYVMXSDOLD-UHFFFAOYSA-N 1 0 362.433 3.379 1 5 FGBFRO COc1cc2c(cc1O)-c1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 ZINC000014511243 717110219 /nfs/dbraw/zinc/11/02/19/717110219.db2.gz FPMZGVXOQDJGAM-OAHLLOKOSA-O 1 0 356.442 3.315 1 5 FGBFRO C[N+]1(C)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)CC1 ZINC000034802121 204982514 /nfs/dbraw/zinc/98/25/14/204982514.db2.gz ZFBFLFSZJZOBBU-UHFFFAOYSA-O 1 0 350.486 3.194 1 5 FGBFRO O=C1N[C@@H](Cc2ccccc2)[C@@H](O)[N+]2(CCCCC2)N1Cc1ccccc1 ZINC000040874922 205084050 /nfs/dbraw/zinc/08/40/50/205084050.db2.gz RHAAOHLJFKPZGQ-LEWJYISDSA-O 1 0 366.485 3.057 1 5 FGBFRO C[N+]1(C)CCC[C@H]1[C@H]1C[S@](=O)C(c2ccccc2)(c2ccccc2)O1 ZINC000040429874 205070104 /nfs/dbraw/zinc/07/01/04/205070104.db2.gz UBGMVJXVELKNMU-WZOHSFFVSA-N 1 0 356.511 3.274 1 5 FGBFRO [NH3+]C1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1 ZINC000095587314 136151071 /nfs/dbraw/zinc/15/10/71/136151071.db2.gz HEIWDGOGAQQRED-UHFFFAOYSA-N 1 0 374.828 3.428 1 5 FGBFRO CCCC[N+]12CC[C@@H](C1)[C@@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000169692504 717156919 /nfs/dbraw/zinc/15/69/19/717156919.db2.gz ZGRCJMHVLTUIQH-BUOGWRRJSA-O 1 0 366.913 3.070 1 5 FGBFRO CC(C)=CC[N+]12CCO[C@]13[C@@H]1OC(=O)[C@H]([C@@H]4CC[C@H](C2)[C@@]43C)[C@@H]1C(C)C ZINC000095912459 291067157 /nfs/dbraw/zinc/06/71/57/291067157.db2.gz VHYNDKNEYPBFHC-IGDWWFAASA-N 1 0 360.518 3.369 1 5 biogenic,in-vitro FGBFRO C[NH+]1CCC(N(c2nc3cc[nH]c(=O)c3c3cc(F)ccc32)C2CC2)CC1 ZINC000064549441 208615268 /nfs/dbraw/zinc/61/52/68/208615268.db2.gz DKLHZNZQFYSDTE-UHFFFAOYSA-N 1 0 366.440 3.278 1 5 FGBFRO C[C@H]1CC[C@H](C)[N+]1(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000000607825 717087840 /nfs/dbraw/zinc/08/78/40/717087840.db2.gz XPDQVVMCVFQWCC-OALUTQOASA-N 1 0 368.497 3.483 1 5 in-man FGBFRO COc1cc2c(cc1OC)C[N@+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000253805001 717168818 /nfs/dbraw/zinc/16/88/18/717168818.db2.gz IECCNANMTMVKDU-VGSWGCGISA-N 1 0 354.426 3.233 1 5 FGBFRO C[C@](C(=O)OC1CC[N+](C)(C)CC1)(c1cccs1)N1CCCCC1 ZINC000084544654 717135715 /nfs/dbraw/zinc/13/57/15/717135715.db2.gz JHSINHUWGNKNKA-LJQANCHMSA-N 1 0 351.536 3.231 1 5 FGBFRO COc1cc2c3c4c1OCc1c5c(cc(c1-4)C[C@@H]3[N+](C)(C)CC2)OCO5 ZINC000001560448 206887564 /nfs/dbraw/zinc/88/75/64/206887564.db2.gz CIRTUANNSSIDGZ-AWEZNQCLSA-N 1 0 352.410 3.213 1 5 biogenic,in-vitro FGBFRO C[N+]1(C)CCC[C@@H]1[C@@H]1C[S@@](=O)C(c2ccccc2)(c2ccccc2)O1 ZINC000040954707 208277401 /nfs/dbraw/zinc/27/74/01/208277401.db2.gz UBGMVJXVELKNMU-RNHFSVANSA-N 1 0 356.511 3.274 1 5 FGBFRO Cc1cc([N+](=O)[O-])ccc1OCc1cn([C@@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)nn1 ZINC000100597391 717143566 /nfs/dbraw/zinc/14/35/66/717143566.db2.gz SEICWEJTJYBYBU-NNZMDNLPSA-N 1 0 372.449 3.016 1 5 FGBFRO COc1cc2c(cc1OC)C[N@+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000253804990 717168506 /nfs/dbraw/zinc/16/85/06/717168506.db2.gz IECCNANMTMVKDU-JTSKRJEESA-N 1 0 354.426 3.233 1 5 FGBFRO OCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2 ZINC000045506187 208335829 /nfs/dbraw/zinc/33/58/29/208335829.db2.gz DZELAEGWXHUWCF-UHFFFAOYSA-N 1 0 352.498 3.306 1 5 FGBFRO COc1cc2c(cc1OC)[C@H]1Cc3cc4c(cc3[C@@H](C2)[N+]1(C)C)OCO4 ZINC000015204431 717111120 /nfs/dbraw/zinc/11/11/20/717111120.db2.gz GPXAHRFDWKOAKW-IAGOWNOFSA-N 1 0 354.426 3.404 1 5 FGBFRO C[NH+](C)CCCCCNc1ccc2ncn3c2c1c(=O)c1cc(O)ccc13 ZINC000102203903 209233247 /nfs/dbraw/zinc/23/32/47/209233247.db2.gz QKFVLCVSWCAMCA-UHFFFAOYSA-N 1 0 364.449 3.288 1 5 FGBFRO O=C(CC[NH+]1CCCC1)Nc1ccc2sc3ccccc3c(=O)c2n1 ZINC000001644202 210364086 /nfs/dbraw/zinc/36/40/86/210364086.db2.gz TYVCKMXCZMLZNV-UHFFFAOYSA-N 1 0 353.447 3.234 1 5 FGBFRO CCC(=O)N1[C@@H]2CC[C@H]1[C@@H]1CC[C@H]2[N@H+]1C/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000096299326 222112976 /nfs/dbraw/zinc/11/29/76/222112976.db2.gz PWPNUZUDFFUQTC-KUIFWKRLSA-N 1 0 355.438 3.224 1 5 FGBFRO COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3(C)CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]12 ZINC000013309413 717108085 /nfs/dbraw/zinc/10/80/85/717108085.db2.gz PGWDPYAZSCNZHS-IYZSORLVSA-N 1 0 367.469 3.323 1 5 FGBFRO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1O ZINC000085995976 717137454 /nfs/dbraw/zinc/13/74/54/717137454.db2.gz VHLMUHYXPXECPC-KRWDZBQOSA-O 1 0 358.458 3.334 1 5 FGBFRO C[NH+](C)CCNC(=O)c1cccc2nc3sc4ccccc4c3nc21 ZINC000026169031 211441866 /nfs/dbraw/zinc/44/18/66/211441866.db2.gz QDVCAWUMNCKOGX-UHFFFAOYSA-N 1 0 350.447 3.289 1 5 FGBFRO COc1cc2c(cc1O)C[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1C2 ZINC000253947713 717169070 /nfs/dbraw/zinc/16/90/70/717169070.db2.gz RSXDOESUHFUNSO-JTSKRJEESA-O 1 0 356.442 3.218 1 5 FGBFRO C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c31 ZINC000028902719 717116405 /nfs/dbraw/zinc/11/64/05/717116405.db2.gz ZOBLVFXUVZGOLQ-UHFFFAOYSA-O 1 0 360.437 3.481 1 5 FGBFRO C=C1[NH2+]C(=C)C(C(=O)OCC)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC ZINC000100018302 222231157 /nfs/dbraw/zinc/23/11/57/222231157.db2.gz CMLQWBKDTAQMNX-XIGQLOAZSA-N 1 0 360.366 3.406 1 5 FGBFRO CC[NH+](CC)CCNc1ccc(C(N)=O)c2sc3ccccc3c(=O)c12 ZINC000100972903 222259863 /nfs/dbraw/zinc/25/98/63/222259863.db2.gz GCESPNHMSAWXEI-UHFFFAOYSA-N 1 0 369.490 3.267 1 5 FGBFRO COc1cc2c(cc1OC)C[N+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000040901489 211764338 /nfs/dbraw/zinc/76/43/38/211764338.db2.gz IECCNANMTMVKDU-LBOXEOMUSA-N 1 0 354.426 3.233 1 5 FGBFRO COc1ccc(C[C@H]2c3cc4c(cc3CC[N+]2(C)C)OCO4)cc1OC ZINC000014687866 717110602 /nfs/dbraw/zinc/11/06/02/717110602.db2.gz MUXHEYZUYGHZLN-KRWDZBQOSA-N 1 0 356.442 3.349 1 5 FGBFRO COc1cc(C[N+](C)(C)C2CCCC2)cc2[nH]c(=O)c3c(c21)NCCC3 ZINC000118733439 717150340 /nfs/dbraw/zinc/15/03/40/717150340.db2.gz RUTSEWSETKQOEM-UHFFFAOYSA-O 1 0 356.490 3.414 1 5 FGBFRO COc1cc2cc3c(cc2c2c1c1ccc4c(c1c[n+]2C)OCO4)OCO3 ZINC000033830147 291072016 /nfs/dbraw/zinc/07/20/16/291072016.db2.gz HUCXTEGYYZWPBR-UHFFFAOYSA-N 1 0 362.361 3.437 1 5 biogenic,in-vitro FGBFRO C[NH+](C)CCN1C(=O)c2c3c4cc(O)ccc4[nH]c3c3ccccc3c2C1=O ZINC000013679829 211047982 /nfs/dbraw/zinc/04/79/82/211047982.db2.gz AIUSDHKAGKCKJV-UHFFFAOYSA-N 1 0 373.412 3.338 1 5 FGBFRO C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1cccs1)N1CCCCC1 ZINC000084544656 717136232 /nfs/dbraw/zinc/13/62/32/717136232.db2.gz JHSINHUWGNKNKA-IBGZPJMESA-N 1 0 351.536 3.231 1 5 FGBFRO O=C1N[C@@H](Cc2ccccc2)[C@H](O)[N+]2(CCCCC2)N1Cc1ccccc1 ZINC000040874920 717127762 /nfs/dbraw/zinc/12/77/62/717127762.db2.gz RHAAOHLJFKPZGQ-SFTDATJTSA-O 1 0 366.485 3.057 1 5 FGBFRO CCOc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000059586856 291068649 /nfs/dbraw/zinc/06/86/49/291068649.db2.gz FZGKKXXWAYHCPF-AWEZNQCLSA-O 1 0 356.442 3.402 1 5 biogenic,in-vitro FGBFRO C[N+]1(C)CCC[C@H]1[C@H]1C[S@@](=O)C(c2ccccc2)(c2ccccc2)O1 ZINC000040429872 717127487 /nfs/dbraw/zinc/12/74/87/717127487.db2.gz UBGMVJXVELKNMU-DFIYOIEZSA-N 1 0 356.511 3.274 1 5 FGBFRO COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3C[N+]1(C)CC2 ZINC000014559049 291071502 /nfs/dbraw/zinc/07/15/02/291071502.db2.gz SXSWKAREZLTMEN-LBOXEOMUSA-O 1 0 356.442 3.218 1 5 biogenic,in-vitro FGBFRO O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3[nH]c4cc[nH+]cc4c3c2)c1 ZINC000064548884 221147227 /nfs/dbraw/zinc/14/72/27/221147227.db2.gz UANHPGXDIJVKHK-UHFFFAOYSA-N 1 0 368.374 3.425 1 5 FGBFRO COc1ccc2c(c1OC)-c1c3c(cc4c1[C@H](C2)[N+](C)(C)CC4)OCO3 ZINC000034275564 717123856 /nfs/dbraw/zinc/12/38/56/717123856.db2.gz REATXWNHZAVQFJ-AWEZNQCLSA-N 1 0 354.426 3.329 1 5 FGBFRO COc1ccc(C[C@@H]2c3cc4c(cc3CC[N+]2(C)C)OCO4)cc1OC ZINC000014687864 717110824 /nfs/dbraw/zinc/11/08/24/717110824.db2.gz MUXHEYZUYGHZLN-QGZVFWFLSA-N 1 0 356.442 3.349 1 5 FGBFRO COc1cc2c(cc1OC)[C@@H]1Cc3ccc4c(c3C[N+]1(C)CC2)OCO4 ZINC000014709364 717110580 /nfs/dbraw/zinc/11/05/80/717110580.db2.gz MTDQIOGTAVVTIY-LBOXEOMUSA-N 1 0 354.426 3.233 1 5 FGBFRO COc1ccc2c(c1OC)-c1c(O)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 ZINC000013408670 717107459 /nfs/dbraw/zinc/10/74/59/717107459.db2.gz NSFLIOJSGZVAPX-CQSZACIVSA-O 1 0 356.442 3.315 1 5 FGBFRO C[NH+]1CCN(Cc2ccc3oc4cc(F)cc5c(=O)[nH]nc(c3c2)c45)CC1 ZINC000053297571 205191594 /nfs/dbraw/zinc/19/15/94/205191594.db2.gz MADTWJZVRBHHOT-UHFFFAOYSA-N 1 0 366.396 3.121 1 5 FGBFRO C[N+](C)(C)CCCNC(=O)c1cnc2c3c1cccc3-c1ccccc1C2=O ZINC000043012234 205099559 /nfs/dbraw/zinc/09/95/59/205099559.db2.gz HNEVEAQGBVTLKM-UHFFFAOYSA-O 1 0 374.464 3.272 1 5 FGBFRO COc1cc2c(cc1O)C[C@@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)C ZINC000033829880 291071517 /nfs/dbraw/zinc/07/15/17/291071517.db2.gz FGUCOPALAZXICJ-OAHLLOKOSA-O 1 0 356.442 3.315 1 5 endogenous,in-man FGBFRO C[n+]1cccc(C(=O)OCCCCCn2ccc3cc([N+](=O)[O-])ccc32)c1 ZINC000013524842 204534596 /nfs/dbraw/zinc/53/45/96/204534596.db2.gz VIRCQTGEUMRMNX-UHFFFAOYSA-N 1 0 368.413 3.401 1 5 FGBFRO CC1CCN([C@@](C)(C(=O)OC2CC[N+](C)(C)CC2)c2ccccc2)CC1 ZINC000043196001 205101435 /nfs/dbraw/zinc/10/14/35/205101435.db2.gz NIEKFDVEFLUMLQ-JOCHJYFZSA-N 1 0 359.534 3.416 1 5 FGBFRO CC[NH+](CC)CCC(=O)Nc1ccc2sc3ccccc3c(=O)c2n1 ZINC000001644200 204014453 /nfs/dbraw/zinc/01/44/53/204014453.db2.gz NQOBIPVNIBYOLV-UHFFFAOYSA-N 1 0 355.463 3.480 1 5 FGBFRO CS(=O)(=O)NCCCNc1[nH+]c2ccccc2c2[nH]c3ccccc3c21 ZINC000169348191 206252888 /nfs/dbraw/zinc/25/28/88/206252888.db2.gz WBUZGTZQBORZOP-UHFFFAOYSA-N 1 0 368.462 3.221 1 5 FGBFRO COc1cc2c3c(c1O)-c1cc(OC)c(OC)cc1C[C@@H]3[N+](C)(C)CC2 ZINC000006068289 717104522 /nfs/dbraw/zinc/10/45/22/717104522.db2.gz RGUGTUGUEAICKF-HNNXBMFYSA-O 1 0 356.442 3.315 1 5 FGBFRO CCCC[N+]12CC[C@@H](C1)[C@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000089455960 717137706 /nfs/dbraw/zinc/13/77/06/717137706.db2.gz ZGRCJMHVLTUIQH-BZJZQONXSA-O 1 0 366.913 3.070 1 5 FGBFRO CCCC[N+]12CC[C@H](C1)[C@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000089455961 717137793 /nfs/dbraw/zinc/13/77/93/717137793.db2.gz ZGRCJMHVLTUIQH-CPJWCZCYSA-O 1 0 366.913 3.070 1 5 FGBFRO COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000001630141 560183121 /nfs/dbraw/zinc/18/31/21/560183121.db2.gz IPABSWBNWMXCHM-LBOXEOMUSA-N 1 0 354.426 3.233 1 5 biogenic,in-vitro FGBFRO COc1ccc2c(c1OC)C[N@+]1(C)CCc3cc4c(cc3C1=C2)OCO4 ZINC000257605690 717178566 /nfs/dbraw/zinc/17/85/66/717178566.db2.gz WLKPCFZYNZLRCO-QFIPXVFZSA-N 1 0 352.410 3.447 1 5 FGBFRO C[n+]1c2c3ccccc3[nH]c2c(NCCN2CCOCC2)c2ccccc21 ZINC000049554640 208421007 /nfs/dbraw/zinc/42/10/07/208421007.db2.gz PRWQMIZGJOTRIC-UHFFFAOYSA-O 1 0 361.469 3.043 1 5 FGBFRO Cc1oc(-c2ccccc2)cc1C[N+]1(C)C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O ZINC000071333462 717132883 /nfs/dbraw/zinc/13/28/83/717132883.db2.gz YVCGJNOQEWMFMY-GXGIDHNPSA-N 1 0 352.410 3.062 1 5 FGBFRO COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000000901537 219337999 /nfs/dbraw/zinc/33/79/99/219337999.db2.gz IPABSWBNWMXCHM-PLEWWHCXSA-N 1 0 354.426 3.233 1 5 FGBFRO C[NH+](C)CCNC(=O)c1cccc2ccc(-c3ccc([N+](=O)[O-])cc3)nc21 ZINC000027321774 207929921 /nfs/dbraw/zinc/92/99/21/207929921.db2.gz SOQQGHWCTSXHPO-UHFFFAOYSA-N 1 0 364.405 3.101 1 5 FGBFRO COc1cc2c(cc1OC)C[N@@+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000253804995 717168836 /nfs/dbraw/zinc/16/88/36/717168836.db2.gz IECCNANMTMVKDU-VGOFRKELSA-N 1 0 354.426 3.233 1 5 FGBFRO COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@@H](C2)C[N+](C)(C)C3 ZINC000238757759 717162739 /nfs/dbraw/zinc/16/27/39/717162739.db2.gz PIUMQDYEOQYJFY-ZDUSSCGKSA-O 1 0 356.442 3.315 1 5 FGBFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013685941 207477004 /nfs/dbraw/zinc/47/70/04/207477004.db2.gz YNLJPWBIYDXHDX-UHFFFAOYSA-N 1 0 364.409 3.391 1 5 FGBFRO COc1ccc2c(c1OC)[C@@H]1Cc3cc4c(cc3[C@H](C2)[N+]1(C)C)OCO4 ZINC000014612794 717110592 /nfs/dbraw/zinc/11/05/92/717110592.db2.gz YGDGISBZNBVRHP-HOTGVXAUSA-N 1 0 354.426 3.404 1 5 FGBFRO CCCC[N+]12CC[C@H](C1)[C@@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000169692505 717157113 /nfs/dbraw/zinc/15/71/13/717157113.db2.gz ZGRCJMHVLTUIQH-HEBPYDFBSA-O 1 0 366.913 3.070 1 5 FGBFRO COc1c(Br)cc(CC[N+](C)(C)C)cc1Br ZINC000013450426 717107717 /nfs/dbraw/zinc/10/77/17/717107717.db2.gz FRXGSXUEAOHEOP-UHFFFAOYSA-N 1 0 352.090 3.469 1 5 FGBFRO C[N+]1(C2CCN(C(=O)c3cccc(Br)c3)CC2)CCCC1 ZINC000169322293 717155473 /nfs/dbraw/zinc/15/54/73/717155473.db2.gz AHBCBXCHPAFDOS-UHFFFAOYSA-N 1 0 352.296 3.294 1 5 FGBFRO C[C@@H]1CC[C@H](C)[N+]1(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000006031004 717103382 /nfs/dbraw/zinc/10/33/82/717103382.db2.gz XPDQVVMCVFQWCC-QRQCMCJISA-N 1 0 368.497 3.483 1 5 in-man FGBFRO COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3[N+](C)(C)CC2)OCO4 ZINC000014612185 717110604 /nfs/dbraw/zinc/11/06/04/717110604.db2.gz KKZYXZUXNZXFFZ-OAHLLOKOSA-N 1 0 354.426 3.329 1 5 FGBFRO CC1CCN([C@](C)(C(=O)OC2CC[N+](C)(C)CC2)c2ccccc2)CC1 ZINC000043196000 717128547 /nfs/dbraw/zinc/12/85/47/717128547.db2.gz NIEKFDVEFLUMLQ-QFIPXVFZSA-N 1 0 359.534 3.416 1 5 FGBFRO O=C1N[C@H](Cc2ccccc2)[C@H](O)[N+]2(CCCCC2)N1Cc1ccccc1 ZINC000040875181 211762765 /nfs/dbraw/zinc/76/27/65/211762765.db2.gz RHAAOHLJFKPZGQ-RTWAWAEBSA-O 1 0 366.485 3.057 1 5 FGBFRO O=C1N[C@H](Cc2ccccc2)[C@@H](O)[N+]2(CCCCC2)N1Cc1ccccc1 ZINC000040875183 211762489 /nfs/dbraw/zinc/76/24/89/211762489.db2.gz RHAAOHLJFKPZGQ-NHCUHLMSSA-O 1 0 366.485 3.057 1 5 FGBFRO C[C@@H]1CC[C@H](C)[N@@+]1(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000254094599 210216123 /nfs/dbraw/zinc/21/61/23/210216123.db2.gz XPDQVVMCVFQWCC-HROJSSOGSA-N 1 0 368.497 3.483 1 5 FGBFRO CCOc1c(O)ccc2c1-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000059587179 291068436 /nfs/dbraw/zinc/06/84/36/291068436.db2.gz MXCQCKBCKADMOE-AWEZNQCLSA-O 1 0 356.442 3.402 1 5 biogenic,in-vitro FGBFRO CCC(=O)NCCc1c(OCC[N+](C)(C)C)ccc2ccc(OC)cc21 ZINC000026477208 717114131 /nfs/dbraw/zinc/11/41/31/717114131.db2.gz JFDXTDUOWGTTNB-UHFFFAOYSA-O 1 0 359.490 3.002 1 5 FGBFRO COc1ccc2c(c1OC)C[N@@+]1(C)CCc3cc4c(cc3C1=C2)OCO4 ZINC000255276836 717171523 /nfs/dbraw/zinc/17/15/23/717171523.db2.gz WLKPCFZYNZLRCO-JOCHJYFZSA-N 1 0 352.410 3.447 1 5 FGBFRO C=C1[NH2+]C(=C)C(C(=O)OCC)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC ZINC000100018299 222232090 /nfs/dbraw/zinc/23/20/90/222232090.db2.gz CMLQWBKDTAQMNX-YWJBVVMDSA-N 1 0 360.366 3.406 1 5 FGBFRO COC(=O)c1ccc2c(c1)c(NCCC[NH3+])c1c3ccccc3nc-1n2C ZINC000103142075 222322390 /nfs/dbraw/zinc/32/23/90/222322390.db2.gz YEIRPFYBXOQDKV-UHFFFAOYSA-N 1 0 362.433 3.379 1 5 FGBFRO COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCC[NH+](C)C)nc(C)n32 ZINC000100894382 222256400 /nfs/dbraw/zinc/25/64/00/222256400.db2.gz XILHRPJINFNBFG-UHFFFAOYSA-N 1 0 364.449 3.119 1 5 FGBFRO COc1cc2c3c(c1O)-c1cc(OC)c(OC)cc1C[C@H]3[N+](C)(C)CC2 ZINC000014511229 717110178 /nfs/dbraw/zinc/11/01/78/717110178.db2.gz RGUGTUGUEAICKF-OAHLLOKOSA-O 1 0 356.442 3.315 1 5 FGBFRO COc1cc2c(cc1OC)-c1c(OC)c(O)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000036079950 717125311 /nfs/dbraw/zinc/12/53/11/717125311.db2.gz IBFLDAUDRHDONN-HNNXBMFYSA-O 1 0 356.442 3.315 1 5 in-vivo FGBFRO C[NH+](C)CCNc1ccc2nnn3c2c1c(=O)c1cc(C(C)(C)C)ccc13 ZINC000103222453 222326135 /nfs/dbraw/zinc/32/61/35/222326135.db2.gz FABTZOYPJNBKJS-UHFFFAOYSA-N 1 0 363.465 3.105 1 5 FGBFRO CN1C(=O)CN(CCCCC[NH+]2CCCCC2)c2ccc([N+](=O)[O-])cc21 ZINC000084654728 536312777 /nfs/dbraw/zinc/31/27/77/536312777.db2.gz QQFYJLGIQOPALN-UHFFFAOYSA-N 1 0 360.458 3.034 1 5 FGBFRO COc1cc2c(cc1OC)C[N@@+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000253804985 717168769 /nfs/dbraw/zinc/16/87/69/717168769.db2.gz IECCNANMTMVKDU-HTAPYJJXSA-N 1 0 354.426 3.233 1 5 FGBFRO COc1ccc2c(c1OC)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000013408666 220067602 /nfs/dbraw/zinc/06/76/02/220067602.db2.gz NSFLIOJSGZVAPX-AWEZNQCLSA-O 1 0 356.442 3.315 1 5 biogenic,in-vitro FGBFRO COc1cc2c(cc1O)C[N+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1C2 ZINC000064539347 221148082 /nfs/dbraw/zinc/14/80/82/221148082.db2.gz RSXDOESUHFUNSO-LBOXEOMUSA-O 1 0 356.442 3.218 1 5 FGBFRO O=C1CN(CCCCC[NH+]2CCCCCC2)c2ccc([N+](=O)[O-])cc2N1 ZINC000103262734 132237223 /nfs/dbraw/zinc/23/72/23/132237223.db2.gz JPJDENRHLQZRQU-UHFFFAOYSA-N 1 0 360.458 3.400 1 5 FGBFRO COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3[N+](C)(C)CC2)OCO4 ZINC000014612186 717110575 /nfs/dbraw/zinc/11/05/75/717110575.db2.gz KKZYXZUXNZXFFZ-HNNXBMFYSA-N 1 0 354.426 3.329 1 5 FGBFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(C)(c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000100016124 222231197 /nfs/dbraw/zinc/23/11/97/222231197.db2.gz ACTHJDWCQVJBHP-QRURKXGXSA-N 1 0 360.366 3.190 1 5 FGBFRO COc1cc2c(cc1OC)[C@H]1C[N+](C)(C)[C@@H]2Cc2cc3c(cc21)OCO3 ZINC000014685309 717110923 /nfs/dbraw/zinc/11/09/23/717110923.db2.gz OFBZWQTVLBOVRT-DLBZAZTESA-N 1 0 354.426 3.252 1 5 FGBFRO Cn1c2ccc(F)cc2c2cc(C(=O)NCC[NH+](C)C)c3ncccc3c21 ZINC000096921553 222140173 /nfs/dbraw/zinc/14/01/73/222140173.db2.gz QUNVXTRLJQRHSB-UHFFFAOYSA-N 1 0 364.424 3.310 1 5 FGBFRO C[N+]1(C)CCC[C@@H]1[C@@H]1C[S@](=O)C(c2ccccc2)(c2ccccc2)O1 ZINC000040954709 220926660 /nfs/dbraw/zinc/92/66/60/220926660.db2.gz UBGMVJXVELKNMU-OHUGHZGNSA-N 1 0 356.511 3.274 1 5 FGBFRO CN1C(=O)CN(CCCCC[NH+]2CCCCCC2)c2ccc([N+](=O)[O-])cc21 ZINC000103262748 536312808 /nfs/dbraw/zinc/31/28/08/536312808.db2.gz SHAYCAYCGXCGAY-UHFFFAOYSA-N 1 0 374.485 3.424 1 5 FGBFRO