smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nccn1C[C@H]1CCC[N@H+](Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000036752789 494097919 /nfs/dbraw/zinc/09/79/19/494097919.db2.gz XHZRAAVWMWABDG-IBGZPJMESA-N 1 0 372.488 3.079 40 10 FGCBRO CCc1ccc(CCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000217031473 523914920 /nfs/dbraw/zinc/91/49/20/523914920.db2.gz LWWJHJJBYSRSMH-UHFFFAOYSA-N 1 0 365.521 3.250 40 10 FGCBRO Cc1nc([C@@H]2CC[N@H+](Cc3ccc(N4CCCCC4)cc3)C2)cc(=O)[nH]1 ZINC000019285242 494439474 /nfs/dbraw/zinc/43/94/74/494439474.db2.gz BMPYRKALBXBTMQ-GOSISDBHSA-N 1 0 352.482 3.058 40 10 FGCBRO CCc1ccc([N+]2=C3SCCCN3[C@](O)(c3ccc(OC)cc3)C2)cc1 ZINC000022404990 204777484 /nfs/dbraw/zinc/77/74/84/204777484.db2.gz NTGMODGVYOQNKR-OAQYLSRUSA-N 1 0 369.510 3.428 40 10 FGCBRO COc1ccc(C[N@@H+]2CCCN(c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000012143890 494208077 /nfs/dbraw/zinc/20/80/77/494208077.db2.gz CXKPWWSJMARFSM-UHFFFAOYSA-N 1 0 354.450 3.179 40 10 FGCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@@](O)(c2cccs2)C1 ZINC000026441539 494826159 /nfs/dbraw/zinc/82/61/59/494826159.db2.gz HCQJCYQIZUIUBR-SFHVURJKSA-N 1 0 361.512 3.318 40 10 FGCBRO CC1=NN(c2ccccc2)C(=O)C1=CC1=C(C)[NH2+]N(c2ccccc2)[C@H]1O ZINC000016607904 204638322 /nfs/dbraw/zinc/63/83/22/204638322.db2.gz RJJJWYYBXXBYMY-IVESEMPJSA-N 1 0 360.417 3.166 40 10 FGCBRO Cc1cc(N2CCCC2)c(F)cc1C[N@H+]1CC[C@H](c2cc(=O)[nH]c(C)n2)C1 ZINC000019567047 494449902 /nfs/dbraw/zinc/44/99/02/494449902.db2.gz WRTYTPLZZHEDOP-INIZCTEOSA-N 1 0 370.472 3.116 40 10 FGCBRO COc1ccc(C[N@@H+]2CCC[C@H](n3c4ccccc4oc3=O)C2)c(O)c1 ZINC000012119194 494205848 /nfs/dbraw/zinc/20/58/48/494205848.db2.gz DKKACYQCUCUJTO-HNNXBMFYSA-N 1 0 354.406 3.146 40 10 FGCBRO Cc1cc(C)n(C2CC[NH+](Cc3ccc(N4CCOCC4)c(F)c3)CC2)n1 ZINC000019658361 494453610 /nfs/dbraw/zinc/45/36/10/494453610.db2.gz IRVJVVVISZJBCV-UHFFFAOYSA-N 1 0 372.488 3.313 40 10 FGCBRO COc1ccc([N+]2=C3SCCCN3[C@](O)(c3ccc(F)cc3)C2)cc1 ZINC000022405113 204778173 /nfs/dbraw/zinc/77/81/73/204778173.db2.gz UUBKUEWXQFTDBY-LJQANCHMSA-N 1 0 359.446 3.005 40 10 FGCBRO Cc1cc(C)n(CCC[N@@H+](C)Cc2ccc(N3CCOCC3)cc2C)n1 ZINC000019719798 494458292 /nfs/dbraw/zinc/45/82/92/494458292.db2.gz YANREIFPACBDLK-UHFFFAOYSA-N 1 0 356.514 3.167 40 10 FGCBRO COc1ccc(-c2cc(CC3([NH2+]Cc4ccccc4O)COC3)no2)cc1 ZINC000072321960 208185631 /nfs/dbraw/zinc/18/56/31/208185631.db2.gz UPNDOZYFVIOPEX-UHFFFAOYSA-N 1 0 366.417 3.157 40 10 biogenic,in-vitro FGCBRO Cc1nccn1CC1CC[NH+](Cc2ccc(N3CCOCC3)cc2C)CC1 ZINC000019715752 494457062 /nfs/dbraw/zinc/45/70/62/494457062.db2.gz MTWXCWFIZXINMU-UHFFFAOYSA-N 1 0 368.525 3.249 40 10 FGCBRO COc1ccc(C[NH+]2CCC(c3noc(-c4ccccn4)n3)CC2)c(O)c1 ZINC000012328196 207364093 /nfs/dbraw/zinc/36/40/93/207364093.db2.gz NPYZEJNDHPATOV-UHFFFAOYSA-N 1 0 366.421 3.225 40 10 FGCBRO COc1ccccc1[C@]1(O)CCC[C@@H]2C[N@H+](Cc3ccc(O)c(O)c3)C[C@@H]21 ZINC000019569201 494450206 /nfs/dbraw/zinc/45/02/06/494450206.db2.gz ULRGCDBKRHSJJE-TVTNDZMWSA-N 1 0 369.461 3.226 40 10 FGCBRO CC1=NN(c2ccccc2)C(=O)C1=CC1=C(C)[NH2+]N(c2ccccc2)[C@@H]1O ZINC000016607902 494396402 /nfs/dbraw/zinc/39/64/02/494396402.db2.gz RJJJWYYBXXBYMY-FMTSCHLSSA-N 1 0 360.417 3.166 40 10 FGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3c(C)[nH]c4ccccc43)CC2)cc1 ZINC000019581662 494451242 /nfs/dbraw/zinc/45/12/42/494451242.db2.gz RYEBWJMQXHILMF-OAQYLSRUSA-N 1 0 365.477 3.341 40 10 FGCBRO C[NH+]1CCN(c2ccc(CNC(=O)CCSc3ccccc3)cc2)CC1 ZINC000216929473 523925612 /nfs/dbraw/zinc/92/56/12/523925612.db2.gz PQCLPTQVBVROMI-UHFFFAOYSA-N 1 0 369.534 3.237 40 10 FGCBRO CCc1ccc([N+]2=C3SCCCN3[C@@](O)(c3ccc(OC)cc3)C2)cc1 ZINC000022404988 494522509 /nfs/dbraw/zinc/52/25/09/494522509.db2.gz NTGMODGVYOQNKR-NRFANRHFSA-N 1 0 369.510 3.428 40 10 FGCBRO COc1ccc(CN2C[C@@H]3CCC[N@@H+]3C[C@H]2Cc2ccccc2)c(O)c1 ZINC000019551848 211231830 /nfs/dbraw/zinc/23/18/30/211231830.db2.gz FQWHICRTWZHSGI-VQTJNVASSA-N 1 0 352.478 3.292 40 10 FGCBRO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c(O)c1 ZINC000013994414 220100743 /nfs/dbraw/zinc/10/07/43/220100743.db2.gz OKYMTPDAYBTQLE-SFHVURJKSA-N 1 0 371.433 3.311 40 10 FGCBRO COc1ccc([N+]2=C3SCCCN3[C@@](O)(c3ccc(F)cc3)C2)cc1 ZINC000022405111 211349743 /nfs/dbraw/zinc/34/97/43/211349743.db2.gz UUBKUEWXQFTDBY-IBGZPJMESA-N 1 0 359.446 3.005 40 10 FGCBRO Cc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000225775517 132286520 /nfs/dbraw/zinc/28/65/20/132286520.db2.gz GBVNXNMPFMRKJA-UHFFFAOYSA-N 1 0 354.523 3.233 40 10 FGCBRO Cc1ccc(O)c(C[NH+]2CCC3(CC2)Nc2ccccc2C2=NCCN23)c1 ZINC000072327162 494152476 /nfs/dbraw/zinc/15/24/76/494152476.db2.gz FBDWDKYNSWLWNQ-UHFFFAOYSA-N 1 0 362.477 3.181 40 10 FGCBRO CN(C)c1ccc(C[NH+]2C[C@@H]3CN(C(=O)Nc4ccccc4)C[C@H]3C2)cc1 ZINC000096245591 222100715 /nfs/dbraw/zinc/10/07/15/222100715.db2.gz WCQQXAPDBUVAFU-RTBURBONSA-N 1 0 364.493 3.348 40 10 FGCBRO CN(C)c1ccc(C[NH+]2C[C@H]3CN(C(=O)Nc4ccccc4)C[C@@H]3C2)cc1 ZINC000096245590 222099771 /nfs/dbraw/zinc/09/97/71/222099771.db2.gz WCQQXAPDBUVAFU-OALUTQOASA-N 1 0 364.493 3.348 40 10 FGCBRO Cc1ccc(O)c(C[NH+]2CCC(c3noc(-c4cnc(C)cn4)n3)CC2)c1 ZINC000012187352 494211675 /nfs/dbraw/zinc/21/16/75/494211675.db2.gz ADISZDHXGMHDRB-UHFFFAOYSA-N 1 0 365.437 3.229 40 10 FGCBRO Cc1nc([C@H]2CC[N@H+](Cc3ccc(N4CCCCC4)cc3)C2)cc(=O)[nH]1 ZINC000019285243 494439971 /nfs/dbraw/zinc/43/99/71/494439971.db2.gz BMPYRKALBXBTMQ-SFHVURJKSA-N 1 0 352.482 3.058 40 10 FGCBRO COc1ccc(N2CC[NH+](C[C@H](O)c3c(C)[nH]c4ccccc43)CC2)cc1 ZINC000019581665 494451254 /nfs/dbraw/zinc/45/12/54/494451254.db2.gz RYEBWJMQXHILMF-NRFANRHFSA-N 1 0 365.477 3.341 40 10 FGCBRO C[NH+]1CCN(c2ccc(CNC(=O)/C=C/c3ccccc3Cl)cc2)CC1 ZINC000216926611 523926058 /nfs/dbraw/zinc/92/60/58/523926058.db2.gz YQWJXPZNIXDRBW-DHZHZOJOSA-N 1 0 369.896 3.421 40 10 FGCBRO COc1ccccc1[C@]1(O)CCC[C@H]2C[N@H+](Cc3ccc(O)c(O)c3)C[C@@H]21 ZINC000019569206 220273174 /nfs/dbraw/zinc/27/31/74/220273174.db2.gz ULRGCDBKRHSJJE-SGXKBVARSA-N 1 0 369.461 3.226 40 10 FGCBRO CN(C)c1ccc(C[N@H+]2C[C@H]3CN(C(=O)Nc4ccccc4)C[C@H]3C2)cc1 ZINC000096245589 222099938 /nfs/dbraw/zinc/09/99/38/222099938.db2.gz WCQQXAPDBUVAFU-KDURUIRLSA-N 1 0 364.493 3.348 40 10 FGCBRO C[NH+]1CCN(c2ccc(CNC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 ZINC000216927640 523925762 /nfs/dbraw/zinc/92/57/62/523925762.db2.gz SFJDIBNXIICCIA-IZZDOVSWSA-N 1 0 369.896 3.421 40 10 FGCBRO Cc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccccc3O)n2)cc1F ZINC000015674328 220159272 /nfs/dbraw/zinc/15/92/72/220159272.db2.gz NOXOUTFGUHEZKM-WBVHZDCISA-N 1 0 369.396 3.198 40 10 biogenic,in-vitro FGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3cn(C)c4ccccc34)CC2)cc1 ZINC000019290379 494441056 /nfs/dbraw/zinc/44/10/56/494441056.db2.gz YELZBQITRZYTKB-JOCHJYFZSA-N 1 0 365.477 3.043 40 10 FGCBRO COc1ccc(C[N@@H+]2CC[C@H]3COC(=O)N3c3cc(C)ccc3C2)c(O)c1 ZINC000225489705 497064630 /nfs/dbraw/zinc/06/46/30/497064630.db2.gz FDXSHRAUWLECHP-KRWDZBQOSA-N 1 0 368.433 3.440 40 10 biogenic,in-vitro FGCBRO N#[N+]CC(=O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000307140511 571311644 /nfs/dbraw/zinc/31/16/44/571311644.db2.gz IWVACDCSYKSLKI-LJQANCHMSA-N 1 0 361.401 3.270 40 10 FGCBRO Cc1ccc(O)c(CN2CCCC[C@@H]2c2ncc3c(n2)CC[N@@H+](C)C3)c1 ZINC000019133535 220237294 /nfs/dbraw/zinc/23/72/94/220237294.db2.gz VPLGKNGAXUYGBH-LJQANCHMSA-N 1 0 352.482 3.206 40 10 FGCBRO Cc1cc(C)n(C2CC[NH+](Cc3ccc(N4CCOCC4)cc3C)CC2)n1 ZINC000019656973 494453555 /nfs/dbraw/zinc/45/35/55/494453555.db2.gz ZBRCFVCAIZBSMX-UHFFFAOYSA-N 1 0 368.525 3.482 40 10 FGCBRO CCCOc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000217013188 520335745 /nfs/dbraw/zinc/33/57/45/520335745.db2.gz YCQDEUGVMYLJTG-UHFFFAOYSA-N 1 0 367.493 3.157 40 10 FGCBRO Cc1cc(N2CCCC2)c(C)cc1C[N@H+]1CC[C@@H](c2cc(=O)[nH]c(C)n2)C1 ZINC000019567143 220272960 /nfs/dbraw/zinc/27/29/60/220272960.db2.gz RBXWIENUAJQSBS-GOSISDBHSA-N 1 0 366.509 3.285 40 10 FGCBRO Oc1ccccc1C[NH2+]C1(Cc2cc(-c3ccc(F)cc3)on2)COC1 ZINC000067897892 221303080 /nfs/dbraw/zinc/30/30/80/221303080.db2.gz MDDCDQXZZDOGDU-UHFFFAOYSA-N 1 0 354.381 3.288 40 10 biogenic,in-vitro FGCBRO COc1ccc(C[NH+]2CCC(c3noc(-c4ccncc4)n3)CC2)c(O)c1 ZINC000012328199 494225790 /nfs/dbraw/zinc/22/57/90/494225790.db2.gz WEMBKUGSBXGPOK-UHFFFAOYSA-N 1 0 366.421 3.225 40 10 FGCBRO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)c(O)c1 ZINC000013994415 220101377 /nfs/dbraw/zinc/10/13/77/220101377.db2.gz OKYMTPDAYBTQLE-GOSISDBHSA-N 1 0 371.433 3.311 40 10 FGCBRO CC[N@@H+]1CCC[C@@H]1CN(Cc1ccccn1)Cc1cccc(OC)c1O ZINC000019527139 220268389 /nfs/dbraw/zinc/26/83/89/220268389.db2.gz QQCVBXXKNLFWMZ-LJQANCHMSA-N 1 0 355.482 3.282 40 10 FGCBRO COc1ccccc1-c1nnc([C@H]2CC[N@H+](Cc3ccccc3O)C2)o1 ZINC000049170046 221020585 /nfs/dbraw/zinc/02/05/85/221020585.db2.gz LAQKSCCPEFKASB-HNNXBMFYSA-N 1 0 351.406 3.440 40 10 biogenic,in-vitro FGCBRO CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[N+]#N ZINC000104841079 222361082 /nfs/dbraw/zinc/36/10/82/222361082.db2.gz BVQNUSIQJSEXIR-FQEVSTJZSA-N 1 0 363.417 3.419 40 10 FGCBRO CC(C)c1nc2c(c(N3CCCC3)n1)CC[N@H+](Cc1ccccc1O)C2 ZINC000019453653 220257303 /nfs/dbraw/zinc/25/73/03/220257303.db2.gz LNWSWZQBPZDYFV-UHFFFAOYSA-N 1 0 352.482 3.464 40 10 FGCBRO CC[N@@H+]1CCC[C@H]1CN(Cc1ccccn1)Cc1cccc(OC)c1O ZINC000019527140 220268148 /nfs/dbraw/zinc/26/81/48/220268148.db2.gz QQCVBXXKNLFWMZ-IBGZPJMESA-N 1 0 355.482 3.282 40 10 FGCBRO Cc1ccc(CCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1C ZINC000224235289 132282791 /nfs/dbraw/zinc/28/27/91/132282791.db2.gz DBXUTDBIGMTQGS-UHFFFAOYSA-N 1 0 365.521 3.304 40 10 FGCBRO O=C1C(=CC=CC=Cc2sc3cccc[n+]3c2[O-])Sc2cccc[n+]21 ZINC000005583178 493936288 /nfs/dbraw/zinc/93/62/88/493936288.db2.gz QFDHCMSQJVLIAX-UHFFFAOYSA-O 1 0 366.467 3.379 40 10 FGCBRO [NH3+]Cc1c(O)ccc2c1Oc1cc(O)ccc1[C@]21OC(=O)c2ccccc21 ZINC000035930902 494081668 /nfs/dbraw/zinc/08/16/68/494081668.db2.gz QXLIHCRNVNHDRU-NRFANRHFSA-N 1 0 361.353 3.125 40 10 FGCBRO COc1ccc(C2(C[n+]3ccccc3)C(=O)c3ccccc3C2=O)cc1OC ZINC000006457923 204249069 /nfs/dbraw/zinc/24/90/69/204249069.db2.gz NKPQCZPMBUFMLX-UHFFFAOYSA-N 1 0 374.416 3.009 40 10 FGCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccc(F)cc3)cc2)CC1 ZINC000225776130 536421646 /nfs/dbraw/zinc/42/16/46/536421646.db2.gz RSNJVIOWSYJBJP-UHFFFAOYSA-N 1 0 358.486 3.064 40 10 FGCBRO Cc1nccn1C[C@@H]1CCC[N@H+](Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000036752786 494097871 /nfs/dbraw/zinc/09/78/71/494097871.db2.gz XHZRAAVWMWABDG-LJQANCHMSA-N 1 0 372.488 3.079 40 10 FGCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@](O)(c2cccs2)C1 ZINC000026441545 494826526 /nfs/dbraw/zinc/82/65/26/494826526.db2.gz HCQJCYQIZUIUBR-GOSISDBHSA-N 1 0 361.512 3.318 40 10 FGCBRO Cc1cc(N2CCCC2)c(F)cc1C[N@H+]1CC[C@@H](c2cc(=O)[nH]c(C)n2)C1 ZINC000019567045 494450673 /nfs/dbraw/zinc/45/06/73/494450673.db2.gz WRTYTPLZZHEDOP-MRXNPFEDSA-N 1 0 370.472 3.116 40 10 FGCBRO C[NH+](C)CCN(Cc1ccncc1)Cc1ccc(N2CCCC2)c(F)c1 ZINC000019582708 494451648 /nfs/dbraw/zinc/45/16/48/494451648.db2.gz BUHHWQYXUSMOPS-UHFFFAOYSA-N 1 0 356.489 3.385 40 10 FGCBRO Cc1cccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225775487 132286633 /nfs/dbraw/zinc/28/66/33/132286633.db2.gz YSZMBFDQXIXWMB-UHFFFAOYSA-N 1 0 354.523 3.233 40 10 FGCBRO CCSc1ccccc1C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217036897 521772815 /nfs/dbraw/zinc/77/28/15/521772815.db2.gz POYSZHTVONLYPB-UHFFFAOYSA-N 1 0 369.534 3.480 40 10 FGCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc4c(c3)CCCC4)cc2)CC1 ZINC000225634588 536421540 /nfs/dbraw/zinc/42/15/40/536421540.db2.gz OATVJOJDENYACD-UHFFFAOYSA-N 1 0 363.505 3.247 40 10 FGCBRO CC[NH+](CC)CCN1C(=O)/C(=C\c2nc3ccccc3n2C)SC1=S ZINC000005235985 204198237 /nfs/dbraw/zinc/19/82/37/204198237.db2.gz ZRQUYEZDRWIKHP-NTCAYCPXSA-N 1 0 374.535 3.116 40 10 FGCBRO COc1ccc(C[N@@H+]2CCC[C@@H](n3c4ccccc4oc3=O)C2)c(O)c1 ZINC000012119191 207339492 /nfs/dbraw/zinc/33/94/92/207339492.db2.gz DKKACYQCUCUJTO-OAHLLOKOSA-N 1 0 354.406 3.146 40 10 FGCBRO Cc1ccc(O)c(CN2CCCC[C@H]2c2ncc3c(n2)CC[N@@H+](C)C3)c1 ZINC000019133532 494436897 /nfs/dbraw/zinc/43/68/97/494436897.db2.gz VPLGKNGAXUYGBH-IBGZPJMESA-N 1 0 352.482 3.206 40 10 FGCBRO O=c1cc(C2CC[NH+](Cc3ccccc3O)CC2)nc(-c2ccccn2)[nH]1 ZINC000072392816 494162643 /nfs/dbraw/zinc/16/26/43/494162643.db2.gz GLSQQCFXEHVLTO-UHFFFAOYSA-N 1 0 362.433 3.329 40 10 FGCBRO COc1ccc(N2CC[NH+](C[C@H](O)c3cn(C)c4ccccc34)CC2)cc1 ZINC000019290380 494440851 /nfs/dbraw/zinc/44/08/51/494440851.db2.gz YELZBQITRZYTKB-QFIPXVFZSA-N 1 0 365.477 3.043 40 10 FGCBRO CN(C)CC[NH2+]CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c21 ZINC000027435449 494868263 /nfs/dbraw/zinc/86/82/63/494868263.db2.gz NTEFHWSDYCVUDW-UHFFFAOYSA-N 1 0 367.453 3.249 40 10 FGCBRO C[NH+]1CCN(c2ccc(CNC(=O)CCc3ccc(Cl)cc3)cc2)CC1 ZINC000225311254 132284348 /nfs/dbraw/zinc/28/43/48/132284348.db2.gz CQHBXEWBYZCRMU-UHFFFAOYSA-N 1 0 371.912 3.341 40 10 FGCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@](O)(c2ccccc2)C1 ZINC000001468142 493796082 /nfs/dbraw/zinc/79/60/82/493796082.db2.gz FHHWDDLRKNSFJT-HXUWFJFHSA-N 1 0 355.483 3.256 40 10 FGCBRO [NH3+]Cc1c(O)ccc2c1Oc1cc(O)ccc1[C@@]21OC(=O)c2ccccc21 ZINC000035930900 208136715 /nfs/dbraw/zinc/13/67/15/208136715.db2.gz QXLIHCRNVNHDRU-OAQYLSRUSA-N 1 0 361.353 3.125 40 10 FGCBRO COc1cc(C[NH+]2CCC(Oc3cnccn3)CC2)ccc1N1CCCC1 ZINC000036752796 494097421 /nfs/dbraw/zinc/09/74/21/494097421.db2.gz SHYNHOFPFFFSEB-UHFFFAOYSA-N 1 0 368.481 3.129 40 10 FGCBRO Cc1ccc(SCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000216927852 525646162 /nfs/dbraw/zinc/64/61/62/525646162.db2.gz ZJVHBILKCACCOH-UHFFFAOYSA-N 1 0 369.534 3.155 40 10 FGCBRO CCc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000225776069 132286503 /nfs/dbraw/zinc/28/65/03/132286503.db2.gz AIOZICABFWLULC-UHFFFAOYSA-N 1 0 368.550 3.487 40 10 FGCBRO CCOc1ccc([C@]2(O)CN3CCCSC3=[N+]2Cc2ccccc2)cc1 ZINC000004176385 493868447 /nfs/dbraw/zinc/86/84/47/493868447.db2.gz COUWGFIAMAUTJC-OAQYLSRUSA-N 1 0 369.510 3.252 40 10 FGCBRO CN(C)c1ccc(C[NH+]2CCC3(CN(Cc4ccccc4)C3=O)CC2)cc1 ZINC000096202907 222074974 /nfs/dbraw/zinc/07/49/74/222074974.db2.gz MHZVVQOHFCJMAT-UHFFFAOYSA-N 1 0 363.505 3.377 40 10 FGCBRO COc1ccc(N2CCN(c3c(N)c[nH+]c4ccccc43)CC2)c(OC)c1 ZINC000001699193 132382216 /nfs/dbraw/zinc/38/22/16/132382216.db2.gz WKAQOHVOXNJWDY-UHFFFAOYSA-N 1 0 364.449 3.161 40 10 FGCBRO Oc1ccccc1C[NH2+]C1(Cc2cc(COc3ccccc3)on2)COC1 ZINC000067898189 211279562 /nfs/dbraw/zinc/27/95/62/211279562.db2.gz KRKZJLHWCZPSBW-UHFFFAOYSA-N 1 0 366.417 3.061 40 10 biogenic,in-vitro FGCBRO Cc1cc(C)n(C2CC[NH+](Cc3ccc(N4CCOCC4)cc3)CC2)n1 ZINC000019657003 494454126 /nfs/dbraw/zinc/45/41/26/494454126.db2.gz RXLQBUDDKFRRTN-UHFFFAOYSA-N 1 0 354.498 3.174 40 10 FGCBRO CC1=NN(c2ccccc2)C(=O)C1=CC1=C(C)[NH2+]N(c2ccccc2)[C@H]1O ZINC000016607900 211165203 /nfs/dbraw/zinc/16/52/03/211165203.db2.gz RJJJWYYBXXBYMY-PLKVUOPHSA-N 1 0 360.417 3.166 40 10 FGCBRO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@H](c2noc(-c3cnccn3)n2)C1 ZINC000019293012 211214099 /nfs/dbraw/zinc/21/40/99/211214099.db2.gz FWXKSKYPVIHTMA-LBPRGKRZSA-N 1 0 371.828 3.265 40 10 FGCBRO CN(Cc1ccccc1OCCC[NH+](C)C)c1ccc2c(c1)OCCO2 ZINC000012148165 219961779 /nfs/dbraw/zinc/96/17/79/219961779.db2.gz ADNFOEFQQSPLAN-UHFFFAOYSA-N 1 0 356.466 3.425 40 10 FGCBRO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](c2noc(-c3cnccn3)n2)C1 ZINC000019293011 220246978 /nfs/dbraw/zinc/24/69/78/220246978.db2.gz FWXKSKYPVIHTMA-GFCCVEGCSA-N 1 0 371.828 3.265 40 10 FGCBRO CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[N+]#N ZINC000306628608 571311581 /nfs/dbraw/zinc/31/15/81/571311581.db2.gz BVQNUSIQJSEXIR-HXUWFJFHSA-N 1 0 363.417 3.419 40 10 FGCBRO Cc1cc(C)c(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1C ZINC000225651871 132285693 /nfs/dbraw/zinc/28/56/93/132285693.db2.gz PPJXBROLOYXGPV-UHFFFAOYSA-N 1 0 351.494 3.294 40 10 FGCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@@](O)(c2ccccc2)C1 ZINC000001468143 493795979 /nfs/dbraw/zinc/79/59/79/493795979.db2.gz FHHWDDLRKNSFJT-FQEVSTJZSA-N 1 0 355.483 3.256 40 10 FGCBRO COc1ccccc1[C@]1(O)CCC[C@@H]2C[N@H+](Cc3ccc(O)c(O)c3)C[C@H]21 ZINC000248258461 496975491 /nfs/dbraw/zinc/97/54/91/496975491.db2.gz ULRGCDBKRHSJJE-RADWXHQJSA-N 1 0 369.461 3.226 40 10 FGCBRO COc1cccc(CN2C[C@@H]3CCC[N@@H+]3C[C@H]2Cc2ccccc2)c1O ZINC000019567232 220273906 /nfs/dbraw/zinc/27/39/06/220273906.db2.gz DGVVYFHIEXIKQZ-VQTJNVASSA-N 1 0 352.478 3.292 40 10 FGCBRO CCOc1ccc([C@@]2(O)CN3CCCSC3=[N+]2Cc2ccccc2)cc1 ZINC000004176388 493868075 /nfs/dbraw/zinc/86/80/75/493868075.db2.gz COUWGFIAMAUTJC-NRFANRHFSA-N 1 0 369.510 3.252 40 10 FGCBRO O=c1cc(C2CC[NH+](Cc3ccccc3O)CC2)nc(-c2cccnc2)[nH]1 ZINC000072392740 494161736 /nfs/dbraw/zinc/16/17/36/494161736.db2.gz WVYYYVKNISWLJY-UHFFFAOYSA-N 1 0 362.433 3.329 40 10 FGCBRO CC1=NN(c2ccccc2)C(=O)C1=CC1=C(C)[NH2+]N(c2ccccc2)[C@@H]1O ZINC000016607906 220189199 /nfs/dbraw/zinc/18/91/99/220189199.db2.gz RJJJWYYBXXBYMY-MBKBOMKDSA-N 1 0 360.417 3.166 40 10 FGCBRO COc1ccccc1[C@]1(O)CCC[C@H]2C[N@H+](Cc3ccc(O)c(O)c3)C[C@H]21 ZINC000248258459 496976128 /nfs/dbraw/zinc/97/61/28/496976128.db2.gz ULRGCDBKRHSJJE-AQOAWAETSA-N 1 0 369.461 3.226 40 10 FGCBRO CCc1nc2ccccc2c(=O)n1N[N+](CC)=Nc1ccc(OC)cc1 ZINC000408720469 263490573 /nfs/dbraw/zinc/49/05/73/263490573.db2.gz QINXYYKNULHYDC-UHFFFAOYSA-N 1 0 352.418 3.242 40 10 FGCBRO O=C1CCCC[C@@H]2[C@H](CC[N@H+]2Cc2ccc(N3CCCCC3)cc2F)N1 ZINC000019713232 494456601 /nfs/dbraw/zinc/45/66/01/494456601.db2.gz MDFRBFBDDCJUDG-VQTJNVASSA-N 1 0 359.489 3.449 40 10 FGCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccccc3F)cc2)CC1 ZINC000225776102 536421208 /nfs/dbraw/zinc/42/12/08/536421208.db2.gz XIEYKHPGCLBZTR-UHFFFAOYSA-N 1 0 358.486 3.064 40 10 FGCBRO Cc1cc(N2CCCC2)c(C)cc1C[N@H+]1CC[C@H](c2cc(=O)[nH]c(C)n2)C1 ZINC000019567146 220274631 /nfs/dbraw/zinc/27/46/31/220274631.db2.gz RBXWIENUAJQSBS-SFHVURJKSA-N 1 0 366.509 3.285 40 10 FGCBRO CC[NH+](CC)CCN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S ZINC000005235955 493920943 /nfs/dbraw/zinc/92/09/43/493920943.db2.gz HERFTAYBZIKCBX-KAMYIIQDSA-N 1 0 360.508 3.106 40 10 FGCBRO CN1CCCc2cc(C[NH+]3CCC(CC(=O)N4CCCC4)CC3)ccc21 ZINC000019748469 494458239 /nfs/dbraw/zinc/45/82/39/494458239.db2.gz GJXQNYJKPWZIQM-UHFFFAOYSA-N 1 0 355.526 3.294 40 10 FGCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3cccc(F)c3)cc2)CC1 ZINC000225776355 536420914 /nfs/dbraw/zinc/42/09/14/536420914.db2.gz RTKBDIUSPLXPCK-UHFFFAOYSA-N 1 0 358.486 3.064 40 10 FGCBRO