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@H](O)N[C@]1(C)C=C(N)C([N+](=O)[O-])=CC1 ZINC000205467438 491096848 /nfs/dbraw/zinc/09/68/48/491096848.db2.gz BHNIOHZISYEWQF-RCOVLWMOSA-N 0 3 213.237 0.080 2 0 BCAFHN Oc1ccc2c(c1)OC[C@@H](C1=NCCN1)O2 ZINC000027978300 183282148 /nfs/dbraw/zinc/28/21/48/183282148.db2.gz DINCZIVSTAUVEO-JTQLQIEISA-N 0 3 220.228 0.534 1 0 BCAFHN CN1CCNC[C@@]1(CCO)c1ccco1 ZINC000205432025 388583686 /nfs/dbraw/zinc/58/36/86/388583686.db2.gz HMFKFRFAGFVVEH-NSHDSACASA-N 0 3 210.277 0.392 2 0 BCAFHN Cc1cnc(N2CCNCC2)c2nccn21 ZINC000011422387 132319479 /nfs/dbraw/zinc/31/94/79/132319479.db2.gz PLLLANRPOQSLJG-UHFFFAOYSA-N 0 3 217.276 0.447 1 0 BCAFHN Nc1nc(N)c2c(cccc2N2CCOCC2)n1 ZINC000027518420 132333907 /nfs/dbraw/zinc/33/39/07/132333907.db2.gz VFIAFTXTWUEOQL-UHFFFAOYSA-N 0 3 245.286 0.631 1 0 BCAFHN CCCn1cnc2c1ncnc2N1CCNCC1 ZINC000045340271 132354816 /nfs/dbraw/zinc/35/48/16/132354816.db2.gz BWJIAIMMFVYUQA-UHFFFAOYSA-N 0 3 246.318 0.646 1 0 in-vivo BCAFHN CC(C)[NH2+]C[C@H](O)c1ccc([O-])c(C(N)=O)c1 ZINC000027741786 167115381 /nfs/dbraw/zinc/11/53/81/167115381.db2.gz GKPNOMCWTSNSEE-NSHDSACASA-N 0 3 238.287 0.523 1 0 BCAFHN CNC1CN(c2cc(N)nc(NCC3CC3)n2)C1 ZINC000073157210 173324311 /nfs/dbraw/zinc/32/43/11/173324311.db2.gz YXOUWCCLAZWGFC-UHFFFAOYSA-N 0 3 248.334 0.289 1 0 BCAFHN C[C@@H](c1cccc(C(=N)N)n1)C1OCCO1 ZINC000026272395 176017044 /nfs/dbraw/zinc/01/70/44/176017044.db2.gz TZPKYHIINBXJOW-ZETCQYMHSA-N 0 3 221.260 0.842 1 0 BCAFHN N[C@@H](CCCC[NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069487471 571776836 /nfs/dbraw/zinc/77/68/36/571776836.db2.gz FTNLDIGEFDKOQE-QMMMGPOBSA-N 0 3 243.307 0.350 1 0 endogenous,in-vitro BCAFHN C[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCN1 ZINC000040430262 581092354 /nfs/dbraw/zinc/09/23/54/581092354.db2.gz YVKBOZCWSWAIOC-GFCCVEGCSA-N 0 3 230.271 0.870 1 0 BCAFHN COc1ccc(/C=C/[C@@H](N)O)cc1OC ZINC000205428716 347443595 /nfs/dbraw/zinc/44/35/95/347443595.db2.gz QJDOWZMCOUUEIQ-MALLOTDXSA-N 0 3 209.245 0.994 2 0 BCAFHN COc1ccc(/C=C/[C@H](N)O)cc1OC ZINC000205428730 347443906 /nfs/dbraw/zinc/44/39/06/347443906.db2.gz QJDOWZMCOUUEIQ-DUMNWFOQSA-N 0 3 209.245 0.994 2 0 BCAFHN N=C1NC=N[C@H]2C1=CNN2Cc1ccccc1 ZINC000169349616 181338964 /nfs/dbraw/zinc/33/89/64/181338964.db2.gz ISAQPRABHCIIIX-ZYHUDNBSSA-N 0 3 227.271 0.829 1 0 BCAFHN N=C1NC=N[C@@H]2C1=CNN2Cc1ccccc1 ZINC000169349615 181339592 /nfs/dbraw/zinc/33/95/92/181339592.db2.gz ISAQPRABHCIIIX-PWSUYJOCSA-N 0 3 227.271 0.829 1 0 BCAFHN N=C1NC=N[C@H]2C1=CNN2CCc1ccccc1 ZINC000049933160 181339596 /nfs/dbraw/zinc/33/95/96/181339596.db2.gz OEQDOGWOKIILDM-WCQYABFASA-N 0 3 241.298 0.872 1 0 BCAFHN COc1ccc2c(c1)OC[C@@H](C1=NCCN1)O2 ZINC000027895988 175212769 /nfs/dbraw/zinc/21/27/69/175212769.db2.gz ZKRIKTGLMRSFTD-NSHDSACASA-N 0 3 234.255 0.837 1 0 BCAFHN C[C@@H](O)N[C@]1(C)C=C(N)C([N+](=O)[O-])=CC1 ZINC000205467454 491096756 /nfs/dbraw/zinc/09/67/56/491096756.db2.gz BHNIOHZISYEWQF-MUWHJKNJSA-N 0 3 213.237 0.080 2 0 BCAFHN CN1C[C@H](c2cccc(=O)[nH]2)C[C@H](CO)C1 ZINC000085510849 560073647 /nfs/dbraw/zinc/07/36/47/560073647.db2.gz CUHBAHMWNDOHGZ-VHSXEESVSA-N 0 3 222.288 0.403 1 0 biogenic,in-vitro BCAFHN N=C1Nc2nc[nH]c2[C@@H](OCc2ccncc2)N1 ZINC000027562890 181340285 /nfs/dbraw/zinc/34/02/85/181340285.db2.gz BQMMFNPBAHKKRR-SNVBAGLBSA-N 0 3 244.258 0.570 1 0 BCAFHN [NH3+]CCNc1nc[n-]c2nc3cnccc3c1-2 ZINC000043202379 181398328 /nfs/dbraw/zinc/39/83/28/181398328.db2.gz CDYTYMYPMVEUPJ-UHFFFAOYSA-N 0 3 228.259 0.877 1 0 BCAFHN [NH3+]CCNc1ncnc2[n-]c3cnccc3c21 ZINC000043202379 181398331 /nfs/dbraw/zinc/39/83/31/181398331.db2.gz CDYTYMYPMVEUPJ-UHFFFAOYSA-N 0 3 228.259 0.877 1 0 BCAFHN O=C(OCc1ccccc1)C1CNC1=O ZINC000146361186 368349807 /nfs/dbraw/zinc/34/98/07/368349807.db2.gz KDWRXAZRKBDNBR-VIFPVBQESA-N 0 3 205.213 0.476 2 0 BCAFHN CC[C@@H](C(O)(O)CC)[C@](C)(O)N1CCCC1 ZINC000086861228 385053802 /nfs/dbraw/zinc/05/38/02/385053802.db2.gz DXYMNZAOYLUQKR-MNOVXSKESA-N 0 3 231.336 0.908 2 0 BCAFHN Cc1cnc2c(N3CCNCC3)nccn12 ZINC000011422383 132319487 /nfs/dbraw/zinc/31/94/87/132319487.db2.gz NRGPUCYLMGPMIU-UHFFFAOYSA-N 0 3 217.276 0.447 1 0 BCAFHN Cc1cc2c(ncnc2N2CCNCC2)o1 ZINC000045356155 132354670 /nfs/dbraw/zinc/35/46/70/132354670.db2.gz MNCCXFCOQHVIEX-UHFFFAOYSA-N 0 3 218.260 0.941 1 0 in-vivo BCAFHN CN1C(=O)c2ccccc2C(CC(N)=O)C1=O ZINC000013601388 172973346 /nfs/dbraw/zinc/97/33/46/172973346.db2.gz DLJMOAMEQDXHHB-SECBINFHSA-N 0 3 232.239 0.258 1 0 BCAFHN COc1ccc2c(c1)OC[C@H](C1=NCCN1)O2 ZINC000027895982 175213019 /nfs/dbraw/zinc/21/30/19/175213019.db2.gz ZKRIKTGLMRSFTD-LLVKDONJSA-N 0 3 234.255 0.837 1 0 BCAFHN COc1cccc2c1OC[C@H](C1=NCCN1)O2 ZINC000027900284 175305080 /nfs/dbraw/zinc/30/50/80/175305080.db2.gz RCSJODGTLFJSDV-SNVBAGLBSA-N 0 3 234.255 0.837 1 0 BCAFHN CN1CCNC[C@]1(CCO)c1ccco1 ZINC000205432044 348517079 /nfs/dbraw/zinc/51/70/79/348517079.db2.gz HMFKFRFAGFVVEH-LLVKDONJSA-N 0 3 210.277 0.392 2 0 BCAFHN NCC(=O)N[C@H]1CO[C@@H](c2ccccc2)OC1 ZINC000101148224 181356005 /nfs/dbraw/zinc/35/60/05/181356005.db2.gz CLQUQVJTVGTXRN-UMSPYCQHSA-N 0 3 236.271 0.176 1 0 BCAFHN CCCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC ZINC000013805225 169010688 /nfs/dbraw/zinc/01/06/88/169010688.db2.gz QHAKKGZIKXJCAK-UWVGGRQHSA-N 0 3 243.351 0.391 1 0 BCAFHN c1cc2c3c(c1)O[C@@H](C1=NCCN1)CN3CC2 ZINC000013518965 183373153 /nfs/dbraw/zinc/37/31/53/183373153.db2.gz CRDZGGCGDUSBFI-LLVKDONJSA-N 0 3 229.283 0.812 1 0 BCAFHN CN1C[C@H](C2=NCCN2)Oc2ccc(CO)cc21 ZINC000013518801 132322012 /nfs/dbraw/zinc/32/20/12/132322012.db2.gz NHUFNBSQNJEASQ-GFCCVEGCSA-N 0 3 247.298 0.378 1 0 BCAFHN COC[C@@H]1CNCCN1c1ccc2n[nH]cc2c1 ZINC000053298083 132362990 /nfs/dbraw/zinc/36/29/90/132362990.db2.gz XRHNNEJZJBTDKD-LBPRGKRZSA-N 0 3 246.314 0.988 1 0 BCAFHN COc1nsnc1OCCN(C)C ZINC000103261332 175417774 /nfs/dbraw/zinc/41/77/74/175417774.db2.gz QWQMFFLFMFQYER-UHFFFAOYSA-N 0 3 203.267 0.487 1 0 BCAFHN C[C@@H]1CN(OCc2ccccc2)C(=O)[C@@H]1N ZINC000027850202 176313008 /nfs/dbraw/zinc/31/30/08/176313008.db2.gz VYFOVLHKBFKYMU-MWLCHTKSSA-N 0 3 220.272 0.924 1 0 BCAFHN C[C@@H]1C[C@@H](O)N(CCN2CCCC2)C(=S)N1 ZINC000103200673 176382067 /nfs/dbraw/zinc/38/20/67/176382067.db2.gz SZDLUXOKTJTNCV-NXEZZACHSA-N 0 3 243.376 0.369 1 0 BCAFHN C[C@H]1C[C@]2(NC(=O)[N-]C2=O)[C@@H](C)C[N@@H+]1C ZINC000019882787 177387888 /nfs/dbraw/zinc/38/78/88/177387888.db2.gz PTZHSPUSMKLXAU-BYULHYEWSA-N 0 3 211.265 0.765 1 0 BCAFHN C[C@H]1C[C@]2(NC(=O)[N-]C2=O)[C@@H](C)C[N@H+]1C ZINC000019882787 177387890 /nfs/dbraw/zinc/38/78/90/177387890.db2.gz PTZHSPUSMKLXAU-BYULHYEWSA-N 0 3 211.265 0.765 1 0 BCAFHN N=C1Nc2nc[nH]c2[C@H](OCc2ccccn2)N1 ZINC000027561892 181340449 /nfs/dbraw/zinc/34/04/49/181340449.db2.gz AMOZOIRFKGXFJK-JTQLQIEISA-N 0 3 244.258 0.570 1 0 BCAFHN Oc1cccc2c1O[C@@H](C1=NCCN1)CO2 ZINC000027901319 183297410 /nfs/dbraw/zinc/29/74/10/183297410.db2.gz BJVJBRDQWVZPFK-SECBINFHSA-N 0 3 220.228 0.534 1 0 BCAFHN CCc1cnc2c(N3CCNCC3)nccn12 ZINC000011422388 132319494 /nfs/dbraw/zinc/31/94/94/132319494.db2.gz CDJITPLHVBYBLX-UHFFFAOYSA-N 0 3 231.303 0.701 1 0 BCAFHN Nc1ccc2nc(N3CCNCC3)cnc2c1 ZINC000025967852 132333141 /nfs/dbraw/zinc/33/31/41/132333141.db2.gz SRSFLPMRIQTMOV-UHFFFAOYSA-N 0 3 229.287 0.622 1 0 BCAFHN COc1ccc2c(c1)O[C@@H](C1=NCCN1)CO2 ZINC000027900281 175213608 /nfs/dbraw/zinc/21/36/08/175213608.db2.gz MLQFGSJKIXCFMZ-LLVKDONJSA-N 0 3 234.255 0.837 1 0 BCAFHN C/C=C(/C)C(=O)O[C@H]1CN2CCC[C@@H]2[C@@H]1CO ZINC000014455360 571709171 /nfs/dbraw/zinc/70/91/71/571709171.db2.gz HQARVRYBUBTANR-ATPRRMBESA-N 0 3 239.315 0.951 1 0 endogenous,in-man BCAFHN C[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCN1 ZINC000040430264 581092348 /nfs/dbraw/zinc/09/23/48/581092348.db2.gz YVKBOZCWSWAIOC-LBPRGKRZSA-N 0 3 230.271 0.870 1 0 BCAFHN NC(=O)c1cccc2[nH]c(C3(N)CCC3)nc21 ZINC000040380341 187262899 /nfs/dbraw/zinc/26/28/99/187262899.db2.gz LFVDZBQAIKNCKU-UHFFFAOYSA-N 0 3 230.271 1.000 1 0 BCAFHN N=C1NC=N[C@@H]2C1=CNN2CCc1ccccc1 ZINC000169350010 181339034 /nfs/dbraw/zinc/33/90/34/181339034.db2.gz OEQDOGWOKIILDM-YPMHNXCESA-N 0 3 241.298 0.872 1 0 BCAFHN [NH3+]CCCS(=O)(=O)N([O-])Cc1ccccc1 ZINC000029417386 181384557 /nfs/dbraw/zinc/38/45/57/181384557.db2.gz JQRAZCWRFZLKNP-UHFFFAOYSA-N 0 3 244.316 0.556 1 0 BCAFHN COc1ccc2c(c1)N(C)C[C@H](C1=NCCN1)O2 ZINC000013518763 132321995 /nfs/dbraw/zinc/32/19/95/132321995.db2.gz TZTTVGMGHGDZRY-GFCCVEGCSA-N 0 3 247.298 0.894 1 0 BCAFHN O=CN1CCOc2cc(NC3=NCCN3)ccc21 ZINC000029396210 132334226 /nfs/dbraw/zinc/33/42/26/132334226.db2.gz CZZSULFOQONWHL-UHFFFAOYSA-N 0 3 246.270 0.413 1 0 BCAFHN CC[C@H](C(O)(O)CC)[C@@](C)(O)N1CCCC1 ZINC000086861229 171246005 /nfs/dbraw/zinc/24/60/05/171246005.db2.gz DXYMNZAOYLUQKR-WDEREUQCSA-N 0 3 231.336 0.908 2 0 BCAFHN CCC(CC)NC(=O)CN1CCCN(C)CC1 ZINC000096271345 168377645 /nfs/dbraw/zinc/37/76/45/168377645.db2.gz IDBVISFJZAWHOF-UHFFFAOYSA-N 0 3 241.379 0.929 1 0 BCAFHN N=C1NC=N[C@H]2C1=CNN2Cc1ccccc1 ZINC000049933171 181339582 /nfs/dbraw/zinc/33/95/82/181339582.db2.gz ISAQPRABHCIIIX-CMPLNLGQSA-N 0 3 227.271 0.829 1 0 BCAFHN N=C1Nc2nc[nH]c2[C@H](OCc2ccncc2)N1 ZINC000027562888 181340559 /nfs/dbraw/zinc/34/05/59/181340559.db2.gz BQMMFNPBAHKKRR-JTQLQIEISA-N 0 3 244.258 0.570 1 0 BCAFHN Oc1ccc2c(c1)O[C@H](C1=NCCN1)CO2 ZINC000027902530 183281501 /nfs/dbraw/zinc/28/15/01/183281501.db2.gz KPEVHICAQZPRNK-JTQLQIEISA-N 0 3 220.228 0.534 1 0 BCAFHN Oc1ccc2c(c1)O[C@@H](C1=NCCN1)CO2 ZINC000027902537 183282130 /nfs/dbraw/zinc/28/21/30/183282130.db2.gz KPEVHICAQZPRNK-SNVBAGLBSA-N 0 3 220.228 0.534 1 0 BCAFHN Oc1cccc2c1O[C@H](C1=NCCN1)CO2 ZINC000027901314 183296759 /nfs/dbraw/zinc/29/67/59/183296759.db2.gz BJVJBRDQWVZPFK-VIFPVBQESA-N 0 3 220.228 0.534 1 0 BCAFHN CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC ZINC000013675955 169245174 /nfs/dbraw/zinc/24/51/74/169245174.db2.gz PGTCIDPUBJUXTD-UWVGGRQHSA-N 0 3 241.335 0.241 1 0 in-vivo BCAFHN Cc1nc(C)c(N2CC[NH2+]CC2)c(=O)[n-]1 ZINC000005503738 132317690 /nfs/dbraw/zinc/31/76/90/132317690.db2.gz GJVNXGXWCKVSPF-UHFFFAOYSA-N 0 3 208.265 0.209 1 0 BCAFHN Nc1nc(N2CCCC2)cc(N2CCNCC2)n1 ZINC000071405059 132392339 /nfs/dbraw/zinc/39/23/39/132392339.db2.gz QSIPBARBLQUACT-UHFFFAOYSA-N 0 3 248.334 0.069 1 0 BCAFHN COc1cccc2c1O[C@H](C1=NCCN1)CO2 ZINC000027895994 175304840 /nfs/dbraw/zinc/30/48/40/175304840.db2.gz KTUZKFVOBDSBCG-JTQLQIEISA-N 0 3 234.255 0.837 1 0 BCAFHN C/C=C(/C)C(=O)O[C@@H]1CN2CCC[C@H]2[C@@H]1CO ZINC000261496280 571861768 /nfs/dbraw/zinc/86/17/68/571861768.db2.gz HQARVRYBUBTANR-BQUAOGAQSA-N 0 3 239.315 0.951 1 0 endogenous,in-man BCAFHN N=C(NCCN1CCOCC1)c1ccccn1 ZINC000095595194 181198413 /nfs/dbraw/zinc/19/84/13/181198413.db2.gz PRXMDTGJONABAZ-UHFFFAOYSA-N 0 3 234.303 0.329 1 0 BCAFHN N=C1Nc2nc[nH]c2[C@@H](OCc2ccco2)N1 ZINC000027561645 181340458 /nfs/dbraw/zinc/34/04/58/181340458.db2.gz HLVHUCGYBMBUCR-SECBINFHSA-N 0 3 233.231 0.768 1 0 BCAFHN O=c1cncc([C@@H]2CN3CCC2CC3)[nH]1 ZINC000013448202 183305202 /nfs/dbraw/zinc/30/52/02/183305202.db2.gz MPWGWNYERKOKFI-SECBINFHSA-N 0 3 205.261 0.991 1 0 BCAFHN Cc1cnc2c(N3CCNCC3)nc(C)cn12 ZINC000011422386 132319430 /nfs/dbraw/zinc/31/94/30/132319430.db2.gz JNAMRJBFKRMIKU-UHFFFAOYSA-N 0 3 231.303 0.756 1 0 BCAFHN CCOC(=O)[C@H](CCSC)NC(=O)[C@H](C)N ZINC000028332683 170273393 /nfs/dbraw/zinc/27/33/93/170273393.db2.gz FLQCDVATRNYPJC-YUMQZZPRSA-N 0 3 248.348 0.135 1 0 BCAFHN N[C@H](CCCC[NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069487467 571776867 /nfs/dbraw/zinc/77/68/67/571776867.db2.gz FTNLDIGEFDKOQE-MRVPVSSYSA-N 0 3 243.307 0.350 1 0 endogenous,in-vitro BCAFHN CCCCCCN[C@@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O ZINC000028476070 168669524 /nfs/dbraw/zinc/66/95/24/168669524.db2.gz GFQKBOCHLORJPB-WRWGMCAJSA-N 0 3 229.320 0.177 1 0 BCAFHN FCCc1cnc2c(N3CCNCC3)nccn12 ZINC000027299821 132334012 /nfs/dbraw/zinc/33/40/12/132334012.db2.gz VGNVYPCTRXFXFR-UHFFFAOYSA-N 0 3 249.293 0.651 1 0 BCAFHN Nc1nc2c(c(N3CCNCC3)n1)CCCCC2 ZINC000049049022 132355647 /nfs/dbraw/zinc/35/56/47/132355647.db2.gz NLRUBMZDYVYEOE-UHFFFAOYSA-N 0 3 247.346 0.737 1 0 BCAFHN CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1 ZINC000027741781 167110503 /nfs/dbraw/zinc/11/05/03/167110503.db2.gz GKPNOMCWTSNSEE-LLVKDONJSA-N 0 3 238.287 0.523 1 0 BCAFHN C[C@H](O)N[C@@]1(C)C=C(N)C([N+](=O)[O-])=CC1 ZINC000205467408 348527263 /nfs/dbraw/zinc/52/72/63/348527263.db2.gz BHNIOHZISYEWQF-IMTBSYHQSA-N 0 3 213.237 0.080 2 0 BCAFHN [NH3+]CCNc1[nH]c(=O)[n-]c(=O)c1-c1ccccc1 ZINC000014972802 181397823 /nfs/dbraw/zinc/39/78/23/181397823.db2.gz BVRMCKUFYXTZJR-UHFFFAOYSA-N 0 3 246.270 0.101 1 0 BCAFHN [O-][n+]1cc(N2CCNCC2)nc2ccccc21 ZINC000025968084 132333229 /nfs/dbraw/zinc/33/32/29/132333229.db2.gz KZTXTPUFEZUBHX-UHFFFAOYSA-N 0 3 230.271 0.278 1 0 BCAFHN CC[C@H](C)[C@H](N)C(=O)N1CCCN1C(C)=O ZINC000028120878 171394514 /nfs/dbraw/zinc/39/45/14/171394514.db2.gz ISTBOGVTQSESCG-WPRPVWTQSA-N 0 3 227.308 0.356 1 0 BCAFHN C[C@H]1C[C@@H](O)N(CCN2CCCC2)C(=S)N1 ZINC000103200677 177338628 /nfs/dbraw/zinc/33/86/28/177338628.db2.gz SZDLUXOKTJTNCV-VHSXEESVSA-N 0 3 243.376 0.369 1 0 BCAFHN C[C@@H](O)N[C@@]1(C)C=C(N)C([N+](=O)[O-])=CC1 ZINC000205467425 491096837 /nfs/dbraw/zinc/09/68/37/491096837.db2.gz BHNIOHZISYEWQF-HZGVNTEJSA-N 0 3 213.237 0.080 2 0 BCAFHN [O-]n1ncc(C2CC[NH2+]CC2)c1-c1c[nH]cn1 ZINC000096910964 188148193 /nfs/dbraw/zinc/14/81/93/188148193.db2.gz KRDHFGZLPZPEEW-UHFFFAOYSA-N 0 3 233.275 0.978 1 0 BCAFHN N=C1Nc2nc[nH]c2[C@H](OCc2cccnc2)N1 ZINC000027561888 181340435 /nfs/dbraw/zinc/34/04/35/181340435.db2.gz SJOIWVDGYXOEFD-JTQLQIEISA-N 0 3 244.258 0.570 1 0 BCAFHN Oc1cccc2c1OC[C@@H](C1=NCCN1)O2 ZINC000027895477 183297063 /nfs/dbraw/zinc/29/70/63/183297063.db2.gz HFZOOIVMEANEBM-VIFPVBQESA-N 0 3 220.228 0.534 1 0 BCAFHN O=c1cncc([C@H]2CN3CCC2CC3)[nH]1 ZINC000013448205 183304665 /nfs/dbraw/zinc/30/46/65/183304665.db2.gz MPWGWNYERKOKFI-VIFPVBQESA-N 0 3 205.261 0.991 1 0 BCAFHN CC[C@H](C(O)(O)CC)[C@](C)(O)N1CCCC1 ZINC000086861226 171246499 /nfs/dbraw/zinc/24/64/99/171246499.db2.gz DXYMNZAOYLUQKR-QWRGUYRKSA-N 0 3 231.336 0.908 2 0 BCAFHN COc1cccc2c1O[C@@H](C1=NCCN1)CO2 ZINC000027896001 175304569 /nfs/dbraw/zinc/30/45/69/175304569.db2.gz KTUZKFVOBDSBCG-SNVBAGLBSA-N 0 3 234.255 0.837 1 0 BCAFHN C/C=C(/C)C(=O)O[C@H]1CCN2CC[C@@H](CO)[C@H]12 ZINC000085532053 560073083 /nfs/dbraw/zinc/07/30/83/560073083.db2.gz JVBOUYIVPAHNGB-BQUAOGAQSA-N 0 3 239.315 0.951 1 0 biogenic,in-vitro BCAFHN C/C=C(/C)C(=O)O[C@@H]1CN2CCC[C@H]2[C@H]1CO ZINC000261496281 571861970 /nfs/dbraw/zinc/86/19/70/571861970.db2.gz HQARVRYBUBTANR-UBVZEVQESA-N 0 3 239.315 0.951 1 0 endogenous,in-man BCAFHN CC(C)C(NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069487498 574416096 /nfs/dbraw/zinc/41/60/96/574416096.db2.gz QEPHALCKGLOMDC-MRVPVSSYSA-N 0 3 245.323 0.500 1 0 endogenous,in-vitro BCAFHN NCC(O)(O)C12CC3CC(CC(C3)C1)C2 ZINC000205428342 348515889 /nfs/dbraw/zinc/51/58/89/348515889.db2.gz XODPKRGUNNQKFU-UHFFFAOYSA-N 0 3 211.305 0.842 2 0 BCAFHN N=C1NC=N[C@@H]2C1=CNN2Cc1ccccc1 ZINC000049933172 181338845 /nfs/dbraw/zinc/33/88/45/181338845.db2.gz ISAQPRABHCIIIX-JQWIXIFHSA-N 0 3 227.271 0.829 1 0 BCAFHN N=C1Nc2nc[nH]c2[C@@H](OCc2ccccn2)N1 ZINC000027561894 181340136 /nfs/dbraw/zinc/34/01/36/181340136.db2.gz AMOZOIRFKGXFJK-SNVBAGLBSA-N 0 3 244.258 0.570 1 0 BCAFHN OC[C@H]1O[C@@H](n2ccc3cnccc32)C[C@@H]1O ZINC000017193975 183157773 /nfs/dbraw/zinc/15/77/73/183157773.db2.gz YEWRIVWHPQXYGF-QJPTWQEYSA-N 0 3 234.255 0.677 1 0 BCAFHN Oc1ccc2c(c1)OC[C@H](C1=NCCN1)O2 ZINC000027978294 183281696 /nfs/dbraw/zinc/28/16/96/183281696.db2.gz DINCZIVSTAUVEO-SNVBAGLBSA-N 0 3 220.228 0.534 1 0 BCAFHN CC[C@@H](C(O)(O)CC)[C@@](C)(O)N1CCCC1 ZINC000086861230 385054824 /nfs/dbraw/zinc/05/48/24/385054824.db2.gz DXYMNZAOYLUQKR-GHMZBOCLSA-N 0 3 231.336 0.908 2 0 BCAFHN Nc1cc2cccc(N3CCNCC3)c2oc1=O ZINC000000019902 132308288 /nfs/dbraw/zinc/30/82/88/132308288.db2.gz AHWHLBJKIFHNIV-UHFFFAOYSA-N 0 3 245.282 0.785 1 0 investigational BCAFHN Cc1cn2ccnc2c(N2CCNCC2)n1 ZINC000011422382 132319549 /nfs/dbraw/zinc/31/95/49/132319549.db2.gz IRBSSAXKBQBWNC-UHFFFAOYSA-N 0 3 217.276 0.447 1 0 BCAFHN Cc1cnc2c(N3CCNCC3)ncc(C)n12 ZINC000013728028 132322312 /nfs/dbraw/zinc/32/23/12/132322312.db2.gz VCAVAXNTYZNRBR-UHFFFAOYSA-N 0 3 231.303 0.756 1 0 BCAFHN NC1(N)C=CC(I)=CC1 ZINC000205436864 398001038 /nfs/dbraw/zinc/00/10/38/398001038.db2.gz UAQJHNWRLLZTNH-UHFFFAOYSA-N 0 3 236.056 0.879 2 0 BCAFHN CC(C)C(NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069487501 574416112 /nfs/dbraw/zinc/41/61/12/574416112.db2.gz QEPHALCKGLOMDC-QMMMGPOBSA-N 0 3 245.323 0.500 1 0 endogenous,in-vitro BCAFHN COC[C@H]1CNCCN1c1ccc2n[nH]cc2c1 ZINC000053298085 536593521 /nfs/dbraw/zinc/59/35/21/536593521.db2.gz XRHNNEJZJBTDKD-GFCCVEGCSA-N 0 3 246.314 0.988 1 0 BCAFHN C/C=C(/C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@@H]1CO ZINC000014455358 571709159 /nfs/dbraw/zinc/70/91/59/571709159.db2.gz HQARVRYBUBTANR-FZJWOPFUSA-N 0 3 239.315 0.951 1 0 endogenous,in-man BCAFHN N=C1Nc2nc[nH]c2[C@@H](OCc2cccnc2)N1 ZINC000027561890 181340610 /nfs/dbraw/zinc/34/06/10/181340610.db2.gz SJOIWVDGYXOEFD-SNVBAGLBSA-N 0 3 244.258 0.570 1 0 BCAFHN O=C(OCc1ccccc1)C1CNC1=O ZINC000146361014 368349844 /nfs/dbraw/zinc/34/98/44/368349844.db2.gz KDWRXAZRKBDNBR-SECBINFHSA-N 0 3 205.213 0.476 2 0 BCAFHN c1cc2c3c(c1)O[C@H](C1=NCCN1)CN3CC2 ZINC000013518958 183373689 /nfs/dbraw/zinc/37/36/89/183373689.db2.gz CRDZGGCGDUSBFI-NSHDSACASA-N 0 3 229.283 0.812 1 0 BCAFHN O=c1ccc2nc(N3CCNCC3)c[nH]c-2c1 ZINC000025966640 132333199 /nfs/dbraw/zinc/33/31/99/132333199.db2.gz KYFDYSTWCFITTH-UHFFFAOYSA-N 0 3 230.271 0.745 1 0 BCAFHN CN1CCc2nc(CO)c(CO)cc2C1 ZINC000007991996 173174702 /nfs/dbraw/zinc/17/47/02/173174702.db2.gz WRONOWOPUONGII-UHFFFAOYSA-N 0 3 208.261 0.054 1 0 BCAFHN COc1ccc2c(c1)O[C@H](C1=NCCN1)CO2 ZINC000027900276 175213243 /nfs/dbraw/zinc/21/32/43/175213243.db2.gz MLQFGSJKIXCFMZ-NSHDSACASA-N 0 3 234.255 0.837 1 0 BCAFHN C[C@H](c1cccc(C(=N)N)n1)C1OCCO1 ZINC000026272388 177035919 /nfs/dbraw/zinc/03/59/19/177035919.db2.gz TZPKYHIINBXJOW-SSDOTTSWSA-N 0 3 221.260 0.842 1 0 BCAFHN CN1C[C@H](CO)C[C@H](c2cccc(=O)[nH]2)C1 ZINC000038321748 560086275 /nfs/dbraw/zinc/08/62/75/560086275.db2.gz CUHBAHMWNDOHGZ-ZJUUUORDSA-N 0 3 222.288 0.403 1 0 biogenic,in-vitro BCAFHN CCCCCCSC[C@H]1N[C@H](O)[C@H](O)[C@@H]1O ZINC000072114457 168672955 /nfs/dbraw/zinc/67/29/55/168672955.db2.gz UCMKAWHOZFFTMF-GWOFURMSSA-N 0 3 249.376 0.312 1 0 BCAFHN N=C1NC=N[C@@H]2C1=CNN2CCc1ccccc1 ZINC000049933161 181339431 /nfs/dbraw/zinc/33/94/31/181339431.db2.gz OEQDOGWOKIILDM-AAEUAGOBSA-N 0 3 241.298 0.872 1 0 BCAFHN N=C1Nc2nc[nH]c2[C@H](OCc2ccco2)N1 ZINC000027561643 181340670 /nfs/dbraw/zinc/34/06/70/181340670.db2.gz HLVHUCGYBMBUCR-VIFPVBQESA-N 0 3 233.231 0.768 1 0 BCAFHN OC[C@H]1O[C@H](n2ccc3cnccc32)C[C@@H]1O ZINC000017193977 183157257 /nfs/dbraw/zinc/15/72/57/183157257.db2.gz YEWRIVWHPQXYGF-TUAOUCFPSA-N 0 3 234.255 0.677 1 0 BCAFHN COc1ccc2c(c1)N(C)C[C@@H](C1=NCCN1)O2 ZINC000013518767 132322057 /nfs/dbraw/zinc/32/20/57/132322057.db2.gz TZTTVGMGHGDZRY-LBPRGKRZSA-N 0 3 247.298 0.894 1 0 BCAFHN CC(C)[C@@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388839 574418398 /nfs/dbraw/zinc/41/83/98/574418398.db2.gz VFOAJYFWBPRYJC-SECBINFHSA-N 0 3 245.323 0.500 1 0 endogenous,in-vitro BCAFHN CC(C)[C@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388843 574418412 /nfs/dbraw/zinc/41/84/12/574418412.db2.gz VFOAJYFWBPRYJC-VIFPVBQESA-N 0 3 245.323 0.500 1 0 endogenous,in-vitro BCAFHN OCCNC1=NCCN1OCc1ccccc1 ZINC000013539022 183077746 /nfs/dbraw/zinc/07/77/46/183077746.db2.gz AAZWZXWZDRRCKO-UHFFFAOYSA-N 0 3 235.287 0.372 1 0 BCAFHN Oc1cccc2c1OC[C@H](C1=NCCN1)O2 ZINC000027895470 183297575 /nfs/dbraw/zinc/29/75/75/183297575.db2.gz HFZOOIVMEANEBM-SECBINFHSA-N 0 3 220.228 0.534 1 0 BCAFHN CN1C[C@@H](C2=NCCN2)Oc2ccc(CO)cc21 ZINC000013518798 132322120 /nfs/dbraw/zinc/32/21/20/132322120.db2.gz NHUFNBSQNJEASQ-LBPRGKRZSA-N 0 3 247.298 0.378 1 0 BCAFHN COc1cccc2c1OC[C@@H](C1=NCCN1)O2 ZINC000027900289 175305124 /nfs/dbraw/zinc/30/51/24/175305124.db2.gz RCSJODGTLFJSDV-JTQLQIEISA-N 0 3 234.255 0.837 1 0 BCAFHN N=C1NC=N[C@H]2C1=CNN2CCc1ccccc1 ZINC000169350012 181338698 /nfs/dbraw/zinc/33/86/98/181338698.db2.gz OEQDOGWOKIILDM-DGCLKSJQSA-N 0 3 241.298 0.872 1 0 BCAFHN N=C1NCN(c2ccc(F)c(Cl)c2)C(=N)N1 ZINC000028128610 132333970 /nfs/dbraw/zinc/33/39/70/132333970.db2.gz HVSPMWWSBHRICG-UHFFFAOYSA-N 0 3 241.657 0.886 1 0 BCAFHN CN1CCCN(c2nc(N)nc3[nH]ccc32)CC1 ZINC000095597777 173019703 /nfs/dbraw/zinc/01/97/03/173019703.db2.gz SUCQRXUPCXTVSO-UHFFFAOYSA-N 0 3 246.318 0.682 1 0 BCAFHN CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000028347618 173296462 /nfs/dbraw/zinc/29/64/62/173296462.db2.gz YSVSKYIRKWJVNF-NSHDSACASA-N 0 3 222.288 0.625 1 0 BCAFHN C[C@H]1C[C@H](O)N(CCN2CCCC2)C(=S)N1 ZINC000103200671 177374883 /nfs/dbraw/zinc/37/48/83/177374883.db2.gz SZDLUXOKTJTNCV-UWVGGRQHSA-N 0 3 243.376 0.369 1 0 BCAFHN C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12 ZINC000000899188 560179375 /nfs/dbraw/zinc/17/93/75/560179375.db2.gz TYGYPIIOOQNWBU-BTRLNGJCSA-N 0 3 237.299 0.871 1 0 biogenic,in-vitro BCAFHN