smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3([NH3+])CCCCC3)cc2)cc1 ZINC000169347424 206252917 /nfs/dbraw/zinc/25/29/17/206252917.db2.gz MGOYHCLHZFUGJC-NRFANRHFSA-N 1 0 372.472 3.438 1 30 FGEFRO C[NH2+]CCO/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 ZINC000040880924 205084495 /nfs/dbraw/zinc/08/44/95/205084495.db2.gz FDYCXEVKERKSCU-AGFDQDGJSA-N 1 0 374.525 3.369 1 30 FGEFRO C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)C3)[C@@H]2CC1 ZINC000195518451 206331346 /nfs/dbraw/zinc/33/13/46/206331346.db2.gz CAYQPNQWOLHPCM-VUYZOVKTSA-N 1 0 355.425 3.163 1 30 FGEFRO Cc1cc(C#N)ccc1N1CCc2c1[nH+]ccc2-n1ccc(-n2cccn2)n1 ZINC000040865872 205083068 /nfs/dbraw/zinc/08/30/68/205083068.db2.gz XEQFXBXYLSPWAL-UHFFFAOYSA-N 1 0 367.416 3.327 1 30 FGEFRO C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(=O)C[N+]#N ZINC000013604314 204537844 /nfs/dbraw/zinc/53/78/44/204537844.db2.gz WKVYZSVMKCPHFE-HPEZHBDHSA-N 1 0 370.493 3.365 1 30 FGEFRO NC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1-c1cccc(Cl)c1 ZINC000029039296 204894289 /nfs/dbraw/zinc/89/42/89/204894289.db2.gz LSKSBISQBMJQDF-UHFFFAOYSA-N 1 0 352.825 3.276 1 30 FGEFRO CC(C)(C)[NH2+]C[C@@H](O)CON=C1c2ccccc2CCc2ccccc21 ZINC000169326560 206250390 /nfs/dbraw/zinc/25/03/90/206250390.db2.gz HGBYRYPGJLGJJH-GOSISDBHSA-N 1 0 352.478 3.303 1 30 FGEFRO O=c1[nH]c2ccc(C#CC[NH+]3CCC(Cc4ccc(F)cc4)CC3)cc2[nH]1 ZINC000001483725 203859836 /nfs/dbraw/zinc/85/98/36/203859836.db2.gz PNSPSQVGHSAHIY-UHFFFAOYSA-N 1 0 363.436 3.302 1 30 FGEFRO Cn1cccc1C(=O)N1CCC[C@@]2(CC[N@H+](Cc3ccc(C#N)cc3)C2)C1 ZINC000003956169 204116346 /nfs/dbraw/zinc/11/63/46/204116346.db2.gz BJGMHUNDRFAFTI-QFIPXVFZSA-N 1 0 362.477 3.025 1 30 FGEFRO CCCCCCCCCCOc1ccc(C[NH2+]C(CO)(CO)CO)cc1 ZINC000096906594 209160808 /nfs/dbraw/zinc/16/08/08/209160808.db2.gz XKIWIMALBQLZAX-UHFFFAOYSA-N 1 0 367.530 3.011 1 30 FGEFRO CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH2+]CC ZINC000034987351 208117834 /nfs/dbraw/zinc/11/78/34/208117834.db2.gz QEULZLVHLYBHJN-ZRDIBKRKSA-N 1 0 358.486 3.287 1 30 FGEFRO C[C@@H]1C[C@@]2(C)[C@H](C/C1=N/OCC[NH3+])C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 ZINC000118920139 209348517 /nfs/dbraw/zinc/34/85/17/209348517.db2.gz ZFFZVVHQWUFDAX-NEPKHDNPSA-N 1 0 374.525 3.355 1 30 FGEFRO CC1(C)NC(=C(Cl)[N+](=O)C(=O)c2ccc(Cl)cc2)C(C)(C)N1O ZINC000033917136 208100295 /nfs/dbraw/zinc/10/02/95/208100295.db2.gz TWGZYKHEQAMYIM-UNOMPAQXSA-N 1 0 358.225 3.288 1 30 FGEFRO C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C/C(=N\OCC[NH3+])CC[C@@]43C)[C@@H]1CCC2=O ZINC000040395441 208251258 /nfs/dbraw/zinc/25/12/58/208251258.db2.gz MPYLDWFDPHRTEG-XMKJKGCFSA-N 1 0 360.498 3.109 1 30 FGEFRO CCOc1ccc(Nc2c(C)c(NCC[NH3+])c(C#N)c3ccnn32)cc1 ZINC000045253179 208329172 /nfs/dbraw/zinc/32/91/72/208329172.db2.gz KZJBZCQFUZLBIA-UHFFFAOYSA-N 1 0 350.426 3.027 1 30 FGEFRO N#Cc1c(NC(=O)c2cccc(OCCC[NH3+])c2)sc2c1CCCC2 ZINC000103264054 209250694 /nfs/dbraw/zinc/25/06/94/209250694.db2.gz SSDJZHDSXXIXBS-UHFFFAOYSA-N 1 0 355.463 3.478 1 30 FGEFRO Cc1n(C)c(Br)c(Br)[n+]1CC(=O)c1ccccc1 ZINC000095592123 209083687 /nfs/dbraw/zinc/08/36/87/209083687.db2.gz XDNXMCGERVGEDK-UHFFFAOYSA-N 1 0 373.068 3.029 1 30 FGEFRO CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH3+] ZINC000059786515 212018423 /nfs/dbraw/zinc/01/84/23/212018423.db2.gz FVSKSGJFHGGNFO-ZRDIBKRKSA-N 1 0 358.486 3.417 1 30 FGEFRO CCC[N@H+](C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)C ZINC000043013725 211785251 /nfs/dbraw/zinc/78/52/51/211785251.db2.gz XYMHKSJVWXJZNC-BPHPCYGNSA-N 1 0 353.850 3.226 1 30 FGEFRO N#Cc1c2nc3ccccc3n2c(N2CC[NH2+]CC2)cc1-c1ccccc1 ZINC000072109207 136141894 /nfs/dbraw/zinc/14/18/94/136141894.db2.gz MBYXDRLTORAXCZ-UHFFFAOYSA-N 1 0 353.429 3.436 1 30 FGEFRO N#Cc1cccc(-c2nc3sc(C[NH+]4CCSCC4)cc3c(N)n2)c1 ZINC000118596109 222512555 /nfs/dbraw/zinc/51/25/55/222512555.db2.gz YCHMESNXFSLLRN-UHFFFAOYSA-N 1 0 367.503 3.361 1 30 FGEFRO O=c1[nH]c2cccc(C#CC[NH+]3CCC(Cc4ccc(F)cc4)CC3)c2[nH]1 ZINC000028225011 210163730 /nfs/dbraw/zinc/16/37/30/210163730.db2.gz DNMQIWRAJSXHTF-UHFFFAOYSA-N 1 0 363.436 3.302 1 30 FGEFRO CC[NH+](CC)CCn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21 ZINC000034986910 211629199 /nfs/dbraw/zinc/62/91/99/211629199.db2.gz XDAAVIXZJYYZRL-PKNBQFBNSA-N 1 0 372.513 3.485 1 30 FGEFRO O=C(/C=C/c1ccc(C[NH2+]CCc2c[nH]c3ccc(F)cc23)cc1)NO ZINC000013528133 211037598 /nfs/dbraw/zinc/03/75/98/211037598.db2.gz QLJDJSOFNVSHNG-VMPITWQZSA-N 1 0 353.397 3.158 1 30 FGEFRO CO[C@]12CCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000026936544 211455716 /nfs/dbraw/zinc/45/57/16/211455716.db2.gz QJSUFVDBYKKKFH-BOHBIOBRSA-N 1 0 360.498 3.213 1 30 FGEFRO COc1ccc2[nH]cc(CC[NH2+]Cc3ccc(/C=C/C(=O)NO)cc3)c2c1 ZINC000013528157 211038294 /nfs/dbraw/zinc/03/82/94/211038294.db2.gz SKBXAZQJXDJNFI-RMKNXTFCSA-N 1 0 365.433 3.027 1 30 FGEFRO N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(Cl)cc2Cl)[NH2+]1 ZINC000014947554 211105596 /nfs/dbraw/zinc/10/55/96/211105596.db2.gz FGRYQACDZMKKIV-IPYPFGDCSA-N 1 0 368.264 3.007 1 30 FGEFRO CC/[NH+]=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC ZINC000096129598 222035617 /nfs/dbraw/zinc/03/56/17/222035617.db2.gz RWGMLJPFNBJBEV-HMMYKYKNSA-N 1 0 352.463 3.379 3 30 FGEFRO C=C1c2ccc3c(c2C[C@@]12c1cc(O)c(OC)cc1CCN2C)OCO3 ZINC000014616089 291066210 /nfs/dbraw/zinc/06/62/10/291066210.db2.gz JOCZITYCUXJNFR-NRFANRHFSA-N 1 0 351.402 3.082 1 30 biogenic,in-vitro FGEFRO C=CC[N@H+]1CC[C@]23CC(=O)CC[C@@]2(OCC)[C@H]1Cc1cccc(OC)c13 ZINC000028224762 210163351 /nfs/dbraw/zinc/16/33/51/210163351.db2.gz ZGOGDOMNDGHROQ-CEMLEFRQSA-N 1 0 355.478 3.278 1 30 FGEFRO CO[C@]12CCCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)C[NH2+]C(C)C ZINC000026957841 211457718 /nfs/dbraw/zinc/45/77/18/211457718.db2.gz PBSONSFVCGCTGW-ZVODBJQGSA-N 1 0 360.498 3.213 1 30 FGEFRO C=CCN1C(=O)/C(=C/c2ccc(OCCC[NH+](C)C)cc2)SC1=S ZINC000084705318 210236282 /nfs/dbraw/zinc/23/62/82/210236282.db2.gz XSXKOIMDNZRKRL-SSZFMOIBSA-N 1 0 362.520 3.404 1 30 FGEFRO O=C(/C=C/c1cccc(-c2nc3ccccc3n2[C@H]2CCC[NH2+]C2)c1)NO ZINC000049070724 221018724 /nfs/dbraw/zinc/01/87/24/221018724.db2.gz LBMJNOLLIDNOEK-DVQDXYAYSA-N 1 0 362.433 3.146 1 30 FGEFRO Nc1ccc(C#CCC[NH+]2CCC(O)(Cc3ccc(F)cc3)CC2)cc1 ZINC000013798589 220094580 /nfs/dbraw/zinc/09/45/80/220094580.db2.gz DNDXMHMLUZVSPN-UHFFFAOYSA-N 1 0 352.453 3.219 1 30 FGEFRO COc1cc(C#N)c(NC(=O)C[N@@H+]2CC[C@]3(C)C[C@H]2CC3(C)C)cc1OC ZINC000004502037 263333686 /nfs/dbraw/zinc/33/36/86/263333686.db2.gz RBWMZUFQHUIPAR-QVKFZJNVSA-N 1 0 371.481 3.415 2 30 FGEFRO C=C1c2ccc3c(c2C[C@@]12c1cc(OC)c(OC)cc1CCN2C)OCO3 ZINC000014616087 291066189 /nfs/dbraw/zinc/06/61/89/291066189.db2.gz JRHBRSNGMLYULO-QFIPXVFZSA-N 1 0 365.429 3.385 1 30 biogenic,in-vitro FGEFRO C[C@H]([NH3+])C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn21 ZINC000013672441 220082059 /nfs/dbraw/zinc/08/20/59/220082059.db2.gz UIAOKSZMJZKWSO-QMMMGPOBSA-N 1 0 356.773 3.126 1 30 FGEFRO C[C@]12CC[C@H]3[C@@H](C[C@@]4(CO4)[C@H]4C/C(=N/OCC[NH3+])CC[C@]34C)[C@@H]1CCC2=O ZINC000049799624 221027895 /nfs/dbraw/zinc/02/78/95/221027895.db2.gz OOZAEOZLPWQGAD-OKZKFVIKSA-N 1 0 374.525 3.308 1 30 FGEFRO C[C@]12CC[C@H]3[C@@H](C[C@]4(CO4)[C@H]4C/C(=N/OCC[NH3+])CC[C@]34C)[C@@H]1CCC2=O ZINC000049863752 221028102 /nfs/dbraw/zinc/02/81/02/221028102.db2.gz OOZAEOZLPWQGAD-MAOJJSSYSA-N 1 0 374.525 3.308 1 30 FGEFRO CC(C)(Cc1cc2ccccc2[nH]1)[NH2+]C[C@@H](O)COc1ccc(C#N)cc1 ZINC000028134088 538556423 /nfs/dbraw/zinc/55/64/23/538556423.db2.gz PEFPBFIYYUHIEI-LJQANCHMSA-N 1 0 363.461 3.390 1 30 FGEFRO CC(C)(C)[NH2+]C[C@H](O)CO/N=C1\CCCOc2ccc3ccccc3c21 ZINC000026850239 220523446 /nfs/dbraw/zinc/52/34/46/220523446.db2.gz JEUIRPXQGDNAES-FVOSJULTSA-N 1 0 356.466 3.482 1 30 FGEFRO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH+]1CCCCCC1)C2 ZINC000014750753 220132852 /nfs/dbraw/zinc/13/28/52/220132852.db2.gz IQGXQSZLWXFGND-QGZVFWFLSA-N 1 0 356.514 3.038 1 30 FGEFRO CCc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H]([NH+](C)C)C3)n2n1 ZINC000058590567 221122033 /nfs/dbraw/zinc/12/20/33/221122033.db2.gz HYYUKOFECUYUJI-KRWDZBQOSA-N 1 0 374.492 3.279 1 30 FGEFRO C[C@H]([NH3+])CO/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 ZINC000040878207 205084424 /nfs/dbraw/zinc/08/44/24/205084424.db2.gz FSNLVRWGNBGSEW-JQSAHPDRSA-N 1 0 374.525 3.497 1 30 FGEFRO NC(=[NH2+])NN=C1c2cc(F)ccc2C[C@@H]1Sc1nc2ccccc2s1 ZINC000043065901 205099127 /nfs/dbraw/zinc/09/91/27/205099127.db2.gz NAVRPCUPSNMMCP-UGHXVNEISA-N 1 0 371.466 3.130 1 30 FGEFRO CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)NC1=[NH+]CCCOC(C)C ZINC000066136232 205363863 /nfs/dbraw/zinc/36/38/63/205363863.db2.gz JIZDIZMUYMFNKA-LJQANCHMSA-N 1 0 373.497 3.271 1 30 FGEFRO C=CC[n+]1ccc(CCC(=O)[C@H]2Cc3cc(OC)c(OC)cc3S2)cc1 ZINC000028461049 581093768 /nfs/dbraw/zinc/09/37/68/581093768.db2.gz ZADFRSASESDRFO-OAQYLSRUSA-N 1 0 370.494 3.396 1 30 FGEFRO O[C@@H](CO/N=C(\Cl)c1nc2ccc(Cl)cc2o1)C[NH+]1CCCCC1 ZINC000043118257 205101578 /nfs/dbraw/zinc/10/15/78/205101578.db2.gz FSGIBVMENYFHMX-FWORZXNSSA-N 1 0 372.252 3.245 1 30 FGEFRO Cc1c(C#N)c2nc(N)oc2c(N2CC[C@H]([NH+](C)C)C2)c1-c1ccccc1 ZINC000064527539 205298975 /nfs/dbraw/zinc/29/89/75/205298975.db2.gz CURWCTPLMIZAOP-HNNXBMFYSA-N 1 0 361.449 3.397 1 30 FGEFRO CCCOc1ccc2c(c1)C(=NNC(N)=[NH2+])c1cc(OCCC)ccc1-2 ZINC000005171868 206189473 /nfs/dbraw/zinc/18/94/73/206189473.db2.gz BQRGVCUSYIEHMO-UHFFFAOYSA-N 1 0 352.438 3.480 3 30 FGEFRO C#CCC[NH2+]CCc1cc(OC)c(Br)cc1Br ZINC000103269931 222330521 /nfs/dbraw/zinc/33/05/21/222330521.db2.gz ZRIKSXBRUNXLPC-UHFFFAOYSA-N 1 0 361.077 3.376 1 30 FGEFRO CC[N@@H+]1CCC[C@@H](n2c(C)c(C)nc2-c2cccc(/C=C/C(=O)NO)c2)C1 ZINC000049112652 205170021 /nfs/dbraw/zinc/17/00/21/205170021.db2.gz BMVUXKYOODZALF-GNISGLHKSA-N 1 0 368.481 3.342 1 30 FGEFRO Cc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H]([NH+](C)C)C3)n2n1 ZINC000058662318 205276659 /nfs/dbraw/zinc/27/66/59/205276659.db2.gz STQKSJYLWTXRLT-KRWDZBQOSA-N 1 0 360.465 3.025 1 30 FGEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[NH2+]Cc3cccnc3)[C@@H]2CC1 ZINC000040933070 205085585 /nfs/dbraw/zinc/08/55/85/205085585.db2.gz BEQNYRVQFZJHSB-BTVVOGIWSA-N 1 0 356.466 3.007 1 30 FGEFRO CC(C)(C)[NH2+]C[C@@H](O)CO/N=C1/c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000169332572 206251614 /nfs/dbraw/zinc/25/16/14/206251614.db2.gz KOBNETOSBRCOBI-CINSFREOSA-N 1 0 369.421 3.093 1 30 FGEFRO CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH2+]C(C)C ZINC000034987681 204986694 /nfs/dbraw/zinc/98/66/94/204986694.db2.gz HRKITJYWVNASHR-PKNBQFBNSA-N 1 0 358.486 3.286 1 30 FGEFRO C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1 ZINC000169297364 209516812 /nfs/dbraw/zinc/51/68/12/209516812.db2.gz WKKHOWMSVUDXPK-WOUPAQLJSA-N 1 0 365.861 3.369 1 30 FGEFRO Nc1n(Cc2ccccc2)c2ccccc2[n+]1CC(=O)Nc1ccccc1 ZINC000013560576 207469521 /nfs/dbraw/zinc/46/95/21/207469521.db2.gz VMMNQSXSQVAEIZ-UHFFFAOYSA-O 1 0 357.437 3.198 1 30 FGEFRO CO[C@]1(C#C[C@@](O)(Cc2ccccc2)c2ccccc2)C[NH+]2CCC1CC2 ZINC000028563341 206753077 /nfs/dbraw/zinc/75/30/77/206753077.db2.gz JHVGODZODVAJRI-DNQXCXABSA-N 1 0 361.485 3.231 1 30 FGEFRO C[NH+](C)CCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1 ZINC000040425407 208252543 /nfs/dbraw/zinc/25/25/43/208252543.db2.gz FRQZXBWIZAWOLU-HIXSDJFHSA-N 1 0 361.449 3.298 1 30 FGEFRO O=C1c2cccc(CN3CC[NH2+]CC3)c2O/C1=C\c1c[nH]c2ccccc12 ZINC000095558338 209080186 /nfs/dbraw/zinc/08/01/86/209080186.db2.gz UFIQXYHMDXKPOP-NDENLUEZSA-N 1 0 359.429 3.189 1 30 FGEFRO COc1cc2c(cc1OC)CN(/C=[NH+]/c1ccc3c(c1)[C@H](O)CC3)CC2 ZINC000006716248 207155822 /nfs/dbraw/zinc/15/58/22/207155822.db2.gz KVNUZHZCPXXATF-PPRFWAEMSA-N 1 0 352.434 3.402 1 30 FGEFRO N#Cc1ccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)C5CCC5)C[C@H]3[NH2+]4)cc2)cc1 ZINC000100100054 209208984 /nfs/dbraw/zinc/20/89/84/209208984.db2.gz DKZWLXOPKKVNHA-ZBYYUNFXSA-N 1 0 357.457 3.292 1 30 FGEFRO O=C(NO)c1ccc(-c2ccc(C[N@@H+]3CCc4ccccc4C3)cn2)s1 ZINC000040764297 208267923 /nfs/dbraw/zinc/26/79/23/208267923.db2.gz SLUPFGOMEYGYGB-UHFFFAOYSA-N 1 0 365.458 3.487 1 30 FGEFRO C[N+]1(C)CCN(c2c(C#N)c3nc4ccccc4n3c3ccccc32)CC1 ZINC000169331984 132261504 /nfs/dbraw/zinc/26/15/04/132261504.db2.gz PDOZKOWMPXDXDF-UHFFFAOYSA-N 1 0 356.453 3.409 1 30 FGEFRO C[C@@H]([NH3+])C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn21 ZINC000013672440 220082782 /nfs/dbraw/zinc/08/27/82/220082782.db2.gz UIAOKSZMJZKWSO-MRVPVSSYSA-N 1 0 356.773 3.126 1 30 FGEFRO N#Cc1ccc(C[NH+]2CCC3(CCN(C(=O)c4ccncc4)CC3)CC2)cc1 ZINC000004238125 207008025 /nfs/dbraw/zinc/00/80/25/207008025.db2.gz QCWPLMOXHOOHDF-UHFFFAOYSA-N 1 0 374.488 3.472 1 30 FGEFRO N#Cc1cccc(N2CCN(CC[NH+]3CCC(C(F)(F)F)CC3)C2=O)c1 ZINC000042892409 208298704 /nfs/dbraw/zinc/29/87/04/208298704.db2.gz ZULQKQGLUORZDC-UHFFFAOYSA-N 1 0 366.387 3.075 1 30 FGEFRO N#Cc1c2ncc(CC(F)(F)F)n2ccc1-c1ccc2c(c1)OCC[NH2+]C2 ZINC000095578242 209082018 /nfs/dbraw/zinc/08/20/18/209082018.db2.gz NGZFJEWGROJIAV-UHFFFAOYSA-N 1 0 372.350 3.460 1 30 FGEFRO CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](C[NH2+]Cc3ccc(F)cc3)[C@@H]2CC1 ZINC000096910782 209162139 /nfs/dbraw/zinc/16/21/39/209162139.db2.gz VVVKBYGZVMAHMV-NYNCTCTOSA-N 1 0 371.452 3.361 1 30 FGEFRO Cc1cccc(-c2ccc(-c3ccc(F)cc3)n2CC(=O)NC(N)=[NH2+])c1 ZINC000029039935 207981860 /nfs/dbraw/zinc/98/18/60/207981860.db2.gz APKRLOHIVVYGRV-UHFFFAOYSA-N 1 0 350.397 3.070 1 30 FGEFRO CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)C[NH+](C)C ZINC000034986774 208117955 /nfs/dbraw/zinc/11/79/55/208117955.db2.gz GQVZZIGSSJLRHG-CSKARUKUSA-N 1 0 358.486 3.266 1 30 FGEFRO C[NH2+][C@H](C)C#Cc1ccc2sc3cc(OC)c(OC)cc3c(=O)c2c1 ZINC000012481993 210139998 /nfs/dbraw/zinc/13/99/98/210139998.db2.gz CJTKRCUOQILOFN-GFCCVEGCSA-N 1 0 353.443 3.391 3 30 FGEFRO C[n+]1c(C#CCOc2ccccc2)cccc1C#CCOc1ccccc1 ZINC000095582176 210086451 /nfs/dbraw/zinc/08/64/51/210086451.db2.gz MODPDTZULMQXKP-UHFFFAOYSA-N 1 0 354.429 3.372 1 30 FGEFRO CN(CC[NH3+])CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 ZINC000103245785 222327423 /nfs/dbraw/zinc/32/74/23/222327423.db2.gz VUDSQMZJZDGKQN-OAQYLSRUSA-N 1 0 353.441 3.142 1 30 FGEFRO C[C@@H]1/C(=N/OCC[NH3+])CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC(=O)[C@@H]12 ZINC000013525373 211037957 /nfs/dbraw/zinc/03/79/57/211037957.db2.gz YDWCRPBKXOAXDZ-WBKGZHDISA-N 1 0 374.525 3.355 1 30 FGEFRO CO[C@]12CCCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)C[NH2+]C(C)C ZINC000026957828 211458068 /nfs/dbraw/zinc/45/80/68/211458068.db2.gz PBSONSFVCGCTGW-SCWZCIOZSA-N 1 0 360.498 3.213 1 30 FGEFRO C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C/C(=N/OCCC[NH3+])CC[C@@]43C)[C@@H]1CCC2=O ZINC000013525380 211037587 /nfs/dbraw/zinc/03/75/87/211037587.db2.gz AHMFXCKPRYTDAX-GBWSWSGSSA-N 1 0 374.525 3.499 1 30 FGEFRO N#Cc1sc2ncnc(N3CC[NH2+]CC3)c2c1-c1ccc(Cl)cc1 ZINC000096922361 132226677 /nfs/dbraw/zinc/22/66/77/132226677.db2.gz KYOFCVSYKHBWST-UHFFFAOYSA-N 1 0 355.854 3.293 1 30 FGEFRO C[N+]1(C)CCN(c2ccc3cc(C#N)c4nc5ccccc5n4c3c2)CC1 ZINC000169327404 132261627 /nfs/dbraw/zinc/26/16/27/132261627.db2.gz ZJGVBRHZIRJSBY-UHFFFAOYSA-N 1 0 356.453 3.409 1 30 FGEFRO C=CC[n+]1ccc(CCC(=O)[C@@H]2Cc3cc(OC)c(OC)cc3S2)cc1 ZINC000028461047 581093755 /nfs/dbraw/zinc/09/37/55/581093755.db2.gz ZADFRSASESDRFO-NRFANRHFSA-N 1 0 370.494 3.396 1 30 FGEFRO COc1ccc(C#Cc2ccc(C(=O)N3CC[NH+](C(C)C)CC3)cc2)cc1 ZINC000095561087 210086285 /nfs/dbraw/zinc/08/62/85/210086285.db2.gz RTQJZMWQIDJSQI-UHFFFAOYSA-N 1 0 362.473 3.261 1 30 FGEFRO Cc1ccc(CC2CC[NH+](CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 ZINC000013813203 210144157 /nfs/dbraw/zinc/14/41/57/210144157.db2.gz LHUVDZHUMLCYFE-UHFFFAOYSA-N 1 0 359.473 3.471 1 30 FGEFRO CC(C)(C[NH3+])c1nc(-c2ccncc2)c(-c2ccc3c(c2)CC/C3=N\O)[nH]1 ZINC000040918549 581092763 /nfs/dbraw/zinc/09/27/63/581092763.db2.gz LDEBZDNGSPAYOQ-YZSQISJMSA-N 1 0 361.449 3.500 1 30 FGEFRO N#CC(CCC[NH+]1CCC(C(N)=O)CC1)(c1ccccc1)c1ccccc1 ZINC000013674281 220083588 /nfs/dbraw/zinc/08/35/88/220083588.db2.gz BLVFFGKFTYGZAD-UHFFFAOYSA-N 1 0 361.489 3.474 1 30 FGEFRO C[C@@H]([NH3+])CO/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 ZINC000040878211 211763047 /nfs/dbraw/zinc/76/30/47/211763047.db2.gz FSNLVRWGNBGSEW-GDDVXVRWSA-N 1 0 374.525 3.497 1 30 FGEFRO CO[C@@]12CCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000026936526 220526355 /nfs/dbraw/zinc/52/63/55/220526355.db2.gz QJSUFVDBYKKKFH-AIDBHKMRSA-N 1 0 360.498 3.213 1 30 FGEFRO C=CC[N@@H+](C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O ZINC000013738800 220091744 /nfs/dbraw/zinc/09/17/44/220091744.db2.gz ZLXLRGIPBJBSAL-IBGZPJMESA-N 1 0 354.494 3.247 1 30 FGEFRO CN=C(NN=Cc1ccc(-c2c[n+]3ccc(C)cc3n2C)cc1)SC ZINC000026830779 220524610 /nfs/dbraw/zinc/52/46/10/220524610.db2.gz KYCFBCRXTSLJFF-CIAFOILYSA-N 1 0 352.487 3.012 1 30 FGEFRO CO/N=C1\c2cc(OC)ccc2-c2c1c1ccccc1nc2N1CC[NH2+]CC1 ZINC000029055521 136153644 /nfs/dbraw/zinc/15/36/44/136153644.db2.gz SLPVUOVUFXMZLT-NJNXFGOHSA-N 1 0 374.444 3.032 1 30 FGEFRO CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)[NH+]=C1NCc1ccco1 ZINC000015935302 220171766 /nfs/dbraw/zinc/17/17/66/220171766.db2.gz DFPUJGVQFSULNU-SFHVURJKSA-N 1 0 371.412 3.388 3 30 FGEFRO C[NH+]1CCN(c2nc(N)nc(-c3ccc(C#N)cc3)c2-c2ccccc2)CC1 ZINC000040954773 136120692 /nfs/dbraw/zinc/12/06/92/136120692.db2.gz LQPZZGLWIAIMKL-UHFFFAOYSA-N 1 0 370.460 3.016 1 30 FGEFRO NC(=[NH2+])NC(O)=Cn1c(-c2cccc(F)c2)ccc1-c1ccccc1Cl ZINC000029039685 220590144 /nfs/dbraw/zinc/59/01/44/220590144.db2.gz YKRCMZGVSKPHDB-UHFFFAOYSA-N 1 0 370.815 3.415 1 30 FGEFRO CCCCCCCCCCC[C@@H](C[NH2+]C)/C(=C/C(=O)[O-])CNC(N)=[NH2+] ZINC000085510457 291067901 /nfs/dbraw/zinc/06/79/01/291067901.db2.gz CRXIHEBHZSELIT-YKBBIGDRSA-N 1 0 354.539 3.027 1 30 biogenic,in-vitro FGEFRO CN(C)/C(Cc1ccccc1)=[NH+]/C(=N/c1ccccc1)N1CCOCC1 ZINC000101471049 222275228 /nfs/dbraw/zinc/27/52/28/222275228.db2.gz SQUDGQXCMCJJQD-VHWNHXCPSA-N 1 0 350.466 3.209 1 30 FGEFRO