smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2c1C(=O)N1CC[NH2+]C[C@H]1C2 ZINC000096908034 179213516 /nfs/dbraw/zinc/21/35/16/179213516.db2.gz MAFYWOPXNIVLKX-LLVKDONJSA-N 1 0 216.284 0.965 1 0 BCAFRO CCC(=O)[C@](O)(CC)C(=O)CCCC[NH3+] ZINC000205472254 347446186 /nfs/dbraw/zinc/44/61/86/347446186.db2.gz YXHIUVHYTHGEDN-LLVKDONJSA-N 1 0 215.293 0.805 2 0 BCAFRO CCCn1cnc(C[C@H](OCC[NH3+])C(=O)[O-])c1 ZINC000045387306 188297501 /nfs/dbraw/zinc/29/75/01/188297501.db2.gz JAMWMFGAEKLEEJ-JTQLQIEISA-N 1 0 241.291 0.264 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@@H](OCc2cnco2)N1 ZINC000027617001 181340046 /nfs/dbraw/zinc/34/00/46/181340046.db2.gz RWZUNNQJTHSZPF-MRVPVSSYSA-N 1 0 234.219 0.163 1 0 BCAFRO [NH3+]CCNC(=O)c1cc2ccccc2[nH]c1=O ZINC000103269419 181395236 /nfs/dbraw/zinc/39/52/36/181395236.db2.gz LUCIUQZPZMYKNI-UHFFFAOYSA-N 1 0 231.255 0.217 1 0 BCAFRO C[C@H](O)[C@@H]1CC[N@H+](C)C(C)(C)[C@@]1(C)O ZINC000116070230 368343563 /nfs/dbraw/zinc/34/35/63/368343563.db2.gz YTPMHNHCLUSKTM-QXEWZRGKSA-N 1 0 201.310 0.849 2 0 BCAFRO NNc1[nH+]cnc2c1ncn2[C@@H]1C=CC[C@@H]1CO ZINC000029132230 181522121 /nfs/dbraw/zinc/52/21/21/181522121.db2.gz JPNLQCJVUAYCDS-HTQZYQBOSA-N 1 0 246.274 0.221 1 0 BCAFRO O=c1cc([NH2+]Nc2ccc(O)cc2)[nH]c(=O)[nH]1 ZINC000146454564 182994383 /nfs/dbraw/zinc/99/43/83/182994383.db2.gz VTRNHIKIDFMCGP-UHFFFAOYSA-N 1 0 234.215 0.208 1 0 BCAFRO Oc1ccc2c(c1)OC[C@@H](C1=[NH+]CCN1)O2 ZINC000027978300 183282145 /nfs/dbraw/zinc/28/21/45/183282145.db2.gz DINCZIVSTAUVEO-JTQLQIEISA-N 1 0 220.228 0.534 1 0 BCAFRO c1cc2nc3c(c(N4CCC4)n2n1)CC[NH2+]CC3 ZINC000066100973 183377028 /nfs/dbraw/zinc/37/70/28/183377028.db2.gz OXSBNXICTJBRGD-UHFFFAOYSA-N 1 0 243.314 0.628 1 0 BCAFRO CN1CC[NH2+]C[C@@]1(CCO)c1ccco1 ZINC000205432025 388583682 /nfs/dbraw/zinc/58/36/82/388583682.db2.gz HMFKFRFAGFVVEH-NSHDSACASA-N 1 0 210.277 0.392 2 0 BCAFRO Cc1cnc(N2CC[NH2+]CC2)c2nccn21 ZINC000011422387 132319478 /nfs/dbraw/zinc/31/94/78/132319478.db2.gz PLLLANRPOQSLJG-UHFFFAOYSA-N 1 0 217.276 0.447 1 0 BCAFRO Nc1nc2cccc(N3CCOCC3)c2c(N)[nH+]1 ZINC000027518420 132333904 /nfs/dbraw/zinc/33/39/04/132333904.db2.gz VFIAFTXTWUEOQL-UHFFFAOYSA-N 1 0 245.286 0.631 1 0 BCAFRO CCCn1cnc2c1ncnc2N1CC[NH2+]CC1 ZINC000045340271 132354812 /nfs/dbraw/zinc/35/48/12/132354812.db2.gz BWJIAIMMFVYUQA-UHFFFAOYSA-N 1 0 246.318 0.646 1 0 in-vivo BCAFRO CC(C)[NH2+]C[C@H](O)c1ccc(O)c(C(N)=O)c1 ZINC000027741786 167115378 /nfs/dbraw/zinc/11/53/78/167115378.db2.gz GKPNOMCWTSNSEE-NSHDSACASA-N 1 0 238.287 0.523 1 0 BCAFRO CCOC(=O)c1cc2c(cn1)[C@@H](CCO)[NH2+]C2 ZINC000061943211 170293897 /nfs/dbraw/zinc/29/38/97/170293897.db2.gz AIADEKXHGUKHQN-SNVBAGLBSA-N 1 0 236.271 0.785 3 0 BCAFRO C[N@@H+]1C[C@@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2 ZINC000103243624 173189481 /nfs/dbraw/zinc/18/94/81/173189481.db2.gz ONDDMIQCYQALKD-HBNTYKKESA-N 1 0 208.305 0.949 1 0 BCAFRO C[NH2+]C1CN(c2cc(N)nc(NCC3CC3)n2)C1 ZINC000073157210 173324307 /nfs/dbraw/zinc/32/43/07/173324307.db2.gz YXOUWCCLAZWGFC-UHFFFAOYSA-N 1 0 248.334 0.289 1 0 BCAFRO COC1(OC)[C@@H]2C=C[C@H]1[C@@H]([C@](C)([NH3+])CO)C2 ZINC000001635333 174010377 /nfs/dbraw/zinc/01/03/77/174010377.db2.gz JYSJAEKVNNAEAN-VPOLOUISSA-N 1 0 227.304 0.507 1 0 BCAFRO COc1ccc(C)c2c1C[C@@H]1C[NH2+]CCN1C2=O ZINC000096908054 175070549 /nfs/dbraw/zinc/07/05/49/175070549.db2.gz HATSPAUQABBECE-SNVBAGLBSA-N 1 0 246.310 0.974 1 0 BCAFRO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3C(N)=O ZINC000028948105 175201887 /nfs/dbraw/zinc/20/18/87/175201887.db2.gz RKPJMNDWLLIELL-LBPRGKRZSA-N 1 0 245.282 0.849 1 0 BCAFRO C[C@@H](c1cccc(C(N)=[NH2+])n1)C1OCCO1 ZINC000026272395 176017041 /nfs/dbraw/zinc/01/70/41/176017041.db2.gz TZPKYHIINBXJOW-ZETCQYMHSA-N 1 0 221.260 0.842 1 0 BCAFRO Cc1c(O)[n+](CC2CC2)c2n(c1=O)CCS2 ZINC000028755215 177058462 /nfs/dbraw/zinc/05/84/62/177058462.db2.gz ZBYLXKXESKYZIO-ZETCQYMHSA-N 1 0 239.320 0.517 1 0 BCAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccccc1O ZINC000028247996 534964159 /nfs/dbraw/zinc/96/41/59/534964159.db2.gz MCBTUUFBOPOYDC-UHFFFAOYSA-N 1 0 233.275 0.578 1 0 BCAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069487471 571776834 /nfs/dbraw/zinc/77/68/34/571776834.db2.gz FTNLDIGEFDKOQE-QMMMGPOBSA-N 1 0 243.307 0.350 1 0 endogenous,in-vitro BCAFRO CCCCCC[NH2+][C@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000036323490 581096741 /nfs/dbraw/zinc/09/67/41/581096741.db2.gz NBKWLHXOEANVKP-NWBUJAPZSA-N 1 0 245.363 0.647 1 0 BCAFRO CC(=O)Nc1ccc2c(n1)N1[C@H](C2)C[NH2+]C[C@H]1C ZINC000028571649 187255901 /nfs/dbraw/zinc/25/59/01/187255901.db2.gz JUBBRLDMIGGZRR-LDYMZIIASA-N 1 0 246.314 0.763 1 0 BCAFRO Cc1cccc(C)c1C(=O)OCC(=O)C[NH3+] ZINC000028634871 179033602 /nfs/dbraw/zinc/03/36/02/179033602.db2.gz ZXVDDVGOGLZFDE-UHFFFAOYSA-N 1 0 221.256 0.988 1 0 BCAFRO COc1ccc(/C=C/[C@@H]([NH3+])O)cc1OC ZINC000205428716 347443588 /nfs/dbraw/zinc/44/35/88/347443588.db2.gz QJDOWZMCOUUEIQ-MALLOTDXSA-N 1 0 209.245 0.994 2 0 BCAFRO COc1ccc(/C=C/[C@H]([NH3+])O)cc1OC ZINC000205428730 347443897 /nfs/dbraw/zinc/44/38/97/347443897.db2.gz QJDOWZMCOUUEIQ-DUMNWFOQSA-N 1 0 209.245 0.994 2 0 BCAFRO Cc1ccccc1N[NH2+]c1cc(=O)[nH]c(=O)[nH]1 ZINC000169343208 179305962 /nfs/dbraw/zinc/30/59/62/179305962.db2.gz KSJYOGAKGMQZOR-UHFFFAOYSA-N 1 0 232.243 0.811 1 0 BCAFRO Cc1nsc(OC[C@H](O)C[NH2+]C(C)(C)C)n1 ZINC000169342371 180524094 /nfs/dbraw/zinc/52/40/94/180524094.db2.gz UBYAZYGAFGNOOT-MRVPVSSYSA-N 1 0 245.348 0.974 1 0 BCAFRO CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC1=O ZINC000038869033 188291059 /nfs/dbraw/zinc/29/10/59/188291059.db2.gz CWFHBXSYJWIDIY-UWVGGRQHSA-N 1 0 241.335 0.145 1 0 BCAFRO NC(=O)c1cncc2[nH]c([C@H]3CCC[NH2+]3)nc21 ZINC000095601200 181310342 /nfs/dbraw/zinc/31/03/42/181310342.db2.gz BEPCUEASKRXRKR-SSDOTTSWSA-N 1 0 231.259 0.481 1 0 BCAFRO [NH2+]=C1NC=N[C@H]2C1=CNN2Cc1ccccc1 ZINC000169349616 181338961 /nfs/dbraw/zinc/33/89/61/181338961.db2.gz ISAQPRABHCIIIX-ZYHUDNBSSA-N 1 0 227.271 0.829 1 0 BCAFRO [NH2+]=C1NC=N[C@@H]2C1=CNN2Cc1ccccc1 ZINC000169349615 181339590 /nfs/dbraw/zinc/33/95/90/181339590.db2.gz ISAQPRABHCIIIX-PWSUYJOCSA-N 1 0 227.271 0.829 1 0 BCAFRO [NH2+]=C1NC=N[C@H]2C1=CNN2CCc1ccccc1 ZINC000049933160 181339594 /nfs/dbraw/zinc/33/95/94/181339594.db2.gz OEQDOGWOKIILDM-WCQYABFASA-N 1 0 241.298 0.872 1 0 BCAFRO O=C(c1ccc(F)o1)N1C[C@H]2C[NH2+]C[C@@H]2C1 ZINC000095578054 182662043 /nfs/dbraw/zinc/66/20/43/182662043.db2.gz YRJXIUNIRVSCPU-HTQZYQBOSA-N 1 0 224.235 0.710 1 0 BCAFRO Cc1cccc2c1C(=O)N[C@@H]1CC[NH2+]CCN21 ZINC000034638976 132336716 /nfs/dbraw/zinc/33/67/16/132336716.db2.gz IDTOIAGIXRXDMI-NSHDSACASA-N 1 0 231.299 0.864 1 0 BCAFRO CCN1C[C@@]2(C[NH+]3CCC2CC3)OC1=O ZINC000013834392 170032644 /nfs/dbraw/zinc/03/26/44/170032644.db2.gz KQUSRPOLKRCLQB-LLVKDONJSA-N 1 0 210.277 0.923 1 0 BCAFRO CNC(=O)c1ccccc1NCC1=[NH+]CCN1 ZINC000026725705 173312476 /nfs/dbraw/zinc/31/24/76/173312476.db2.gz SPDFYEGKQZMPHC-UHFFFAOYSA-N 1 0 232.287 0.460 1 0 BCAFRO COCCOCCOC[C@H]1CCC[N@@H+]1C ZINC000006438059 174359938 /nfs/dbraw/zinc/35/99/38/174359938.db2.gz XGNZBAALEWHAJV-LLVKDONJSA-N 1 0 217.309 0.760 1 0 BCAFRO COc1ccc2c(c1)OC[C@@H](C1=[NH+]CCN1)O2 ZINC000027895988 175212768 /nfs/dbraw/zinc/21/27/68/175212768.db2.gz ZKRIKTGLMRSFTD-NSHDSACASA-N 1 0 234.255 0.837 1 0 BCAFRO COc1cccc2c1C(=O)N1CC[NH2+]C[C@H]1C2 ZINC000096908039 175301614 /nfs/dbraw/zinc/30/16/14/175301614.db2.gz SMHSRODEABPMTJ-SNVBAGLBSA-N 1 0 232.283 0.665 1 0 BCAFRO C[C@H](O)[C@H]1CC[N@H+](C)C(C)(C)[C@]1(C)O ZINC000306122782 177014689 /nfs/dbraw/zinc/01/46/89/177014689.db2.gz YTPMHNHCLUSKTM-IQJOONFLSA-N 1 0 201.310 0.849 2 0 BCAFRO C[C@H](O)c1ccc2c(n1)N1[C@H](C2)C[NH2+]C[C@H]1C ZINC000028572250 177017437 /nfs/dbraw/zinc/01/74/37/177017437.db2.gz VFLUBEQSNNICTK-WCABBAIRSA-N 1 0 233.315 0.858 1 0 BCAFRO O=C1C=C2C[C@@H](O)[C@@H]3C[C@@]2(O1)[C@@H]1CCCC[N@@H+]31 ZINC000070450873 560049112 /nfs/dbraw/zinc/04/91/12/560049112.db2.gz OHLFUILALUNTGR-NOHGZBONSA-N 1 0 235.283 0.600 1 0 biogenic,in-vitro BCAFRO C[N@H+]1C[C@H](c2cccc(=O)[nH]2)C[C@H](CO)C1 ZINC000085510849 560073642 /nfs/dbraw/zinc/07/36/42/560073642.db2.gz CUHBAHMWNDOHGZ-VHSXEESVSA-N 1 0 222.288 0.403 1 0 biogenic,in-vitro BCAFRO O=C1C=C2[C@H](O)C[C@@H]3C[C@@]2(O1)[C@@H]1CCCC[N@@H+]31 ZINC000014695365 560224623 /nfs/dbraw/zinc/22/46/23/560224623.db2.gz BPTBWJUHULRABF-GOONRYMUSA-N 1 0 235.283 0.600 1 0 biogenic,in-vitro BCAFRO Cc1cc(N[NH2+]c2cc(=O)[nH]c(=O)[nH]2)ccc1O ZINC000169343210 187303393 /nfs/dbraw/zinc/30/33/93/187303393.db2.gz YAARYRUBFIJTTC-UHFFFAOYSA-N 1 0 248.242 0.516 1 0 BCAFRO COC(=O)[C@]1(O)CC(C)(C)[NH2+]C1(C)C ZINC000205414396 348512344 /nfs/dbraw/zinc/51/23/44/348512344.db2.gz SWGGLHSCCISOCH-SNVBAGLBSA-N 1 0 200.258 0.879 2 0 BCAFRO CC(=O)Nc1ccc(OC[C@H](O)[C@@H](C)[NH3+])cc1 ZINC000028768874 188283876 /nfs/dbraw/zinc/28/38/76/188283876.db2.gz KVOJJQCIKSYBTG-PELKAZGASA-N 1 0 238.287 0.732 1 0 BCAFRO NC(=O)c1cncc2[nH]c([C@@H]3CCC[NH2+]3)nc21 ZINC000095601199 181309424 /nfs/dbraw/zinc/30/94/24/181309424.db2.gz BEPCUEASKRXRKR-ZETCQYMHSA-N 1 0 231.259 0.481 1 0 BCAFRO NC(=O)c1nonc1CN1CCCCC1 ZINC000040861298 181313538 /nfs/dbraw/zinc/31/35/38/181313538.db2.gz GENXNCLHKUJAKB-UHFFFAOYSA-N 1 0 210.237 0.154 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@@H](OCc2ccncc2)N1 ZINC000027562890 181340282 /nfs/dbraw/zinc/34/02/82/181340282.db2.gz BQMMFNPBAHKKRR-SNVBAGLBSA-N 1 0 244.258 0.570 1 0 BCAFRO [NH3+]CCNc1ncnc2[nH]c3cnccc3c21 ZINC000043202379 181398323 /nfs/dbraw/zinc/39/83/23/181398323.db2.gz CDYTYMYPMVEUPJ-UHFFFAOYSA-N 1 0 228.259 0.877 1 0 BCAFRO Nc1nc2nc[nH]c2c(OC[C@H]2CCC[NH2+]C2)n1 ZINC000013475175 181788110 /nfs/dbraw/zinc/78/81/10/181788110.db2.gz NUEDRWZNGACGMB-ZETCQYMHSA-N 1 0 248.290 0.314 1 0 BCAFRO CC[C@@H](C(O)(O)CC)[C@](C)(O)[NH+]1CCCC1 ZINC000086861228 385053787 /nfs/dbraw/zinc/05/37/87/385053787.db2.gz DXYMNZAOYLUQKR-MNOVXSKESA-N 1 0 231.336 0.908 2 0 BCAFRO Cc1cnc2c(N3CC[NH2+]CC3)nccn12 ZINC000011422383 132319485 /nfs/dbraw/zinc/31/94/85/132319485.db2.gz NRGPUCYLMGPMIU-UHFFFAOYSA-N 1 0 217.276 0.447 1 0 BCAFRO Cc1cc2c(ncnc2N2CC[NH2+]CC2)o1 ZINC000045356155 132354669 /nfs/dbraw/zinc/35/46/69/132354669.db2.gz MNCCXFCOQHVIEX-UHFFFAOYSA-N 1 0 218.260 0.941 1 0 in-vivo BCAFRO CC(C)(C)C(=O)OCOC(=O)C1=CC[NH2+]CC1 ZINC000026742585 166536183 /nfs/dbraw/zinc/53/61/83/166536183.db2.gz YVIHCEXQAJNSKX-UHFFFAOYSA-N 1 0 241.287 0.996 1 0 BCAFRO CC(C)NOC[C@@H](O)C[NH2+]C(C)(C)C ZINC000027705275 167122580 /nfs/dbraw/zinc/12/25/80/167122580.db2.gz OVHQHBOOSRWWJG-VIFPVBQESA-N 1 0 204.314 0.665 1 0 BCAFRO CC1=C(C)[N+](=O)[C@]2(C)CCCC[C@@]2(O)N1O ZINC000003667824 168138795 /nfs/dbraw/zinc/13/87/95/168138795.db2.gz XGWUMAMUFQMZKC-MNOVXSKESA-N 1 0 226.276 0.964 1 0 BCAFRO CCc1c(O)[n+](CC)c2n(c1=O)CCS2 ZINC000028265210 171601907 /nfs/dbraw/zinc/60/19/07/171601907.db2.gz QKCLCYKGVSPHKN-SSDOTTSWSA-N 1 0 227.309 0.517 1 0 BCAFRO COC(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H](C2)c2cccc(=O)n21 ZINC000013686277 173831479 /nfs/dbraw/zinc/83/14/79/173831479.db2.gz ASHKGQSWULXZOV-VDDIYKPWSA-N 1 0 248.282 0.269 1 0 BCAFRO COc1ccc2c(c1)OC[C@H](C1=[NH+]CCN1)O2 ZINC000027895982 175213017 /nfs/dbraw/zinc/21/30/17/175213017.db2.gz ZKRIKTGLMRSFTD-LLVKDONJSA-N 1 0 234.255 0.837 1 0 BCAFRO COc1cccc2c1OC[C@H](C1=[NH+]CCN1)O2 ZINC000027900284 175305079 /nfs/dbraw/zinc/30/50/79/175305079.db2.gz RCSJODGTLFJSDV-SNVBAGLBSA-N 1 0 234.255 0.837 1 0 BCAFRO C[N@@H+]1CCCC[C@@H]1C1=c2ccccc2=NC1 ZINC000306121891 136225621 /nfs/dbraw/zinc/22/56/21/136225621.db2.gz MWGLWZSVCZYIIF-CQSZACIVSA-N 1 0 214.312 0.955 2 0 BCAFRO CC(=O)Nc1noc([C@@H]2C[NH+]3CCC2CC3)n1 ZINC000003788771 187247212 /nfs/dbraw/zinc/24/72/12/187247212.db2.gz QYOOVWQHMHAUID-SECBINFHSA-N 1 0 236.275 0.837 1 0 BCAFRO CCOC(=O)C(O)(O)C[NH2+]Cc1ccccc1 ZINC000205437792 347445186 /nfs/dbraw/zinc/44/51/86/347445186.db2.gz CZFSDZZXBLXHTB-UHFFFAOYSA-N 1 0 239.271 0.020 2 0 BCAFRO CN1CC[NH2+]C[C@]1(CCO)c1ccco1 ZINC000205432044 348517077 /nfs/dbraw/zinc/51/70/77/348517077.db2.gz HMFKFRFAGFVVEH-LLVKDONJSA-N 1 0 210.277 0.392 2 0 BCAFRO OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CC[NH2+]2)c1 ZINC000096915346 187628682 /nfs/dbraw/zinc/62/86/82/187628682.db2.gz TZJFDAOPRQVERK-NTZNESFSSA-N 1 0 234.299 0.918 1 0 BCAFRO c1ccc2c(c1)=NCC=2C[NH+]1CCCCC1 ZINC000065547375 353737287 /nfs/dbraw/zinc/73/72/87/353737287.db2.gz LUHPAKJYCJPVST-UHFFFAOYSA-N 1 0 214.312 0.956 2 0 BCAFRO NC1=CC(=[NH2+])N[C@H]2SC(c3ccccc3)=NN12 ZINC000082152332 181338127 /nfs/dbraw/zinc/33/81/27/181338127.db2.gz QFUIRIHSWCWKLL-LLVKDONJSA-N 1 0 245.311 0.852 1 0 BCAFRO [NH3+]CC(=O)N[C@H]1CO[C@@H](c2ccccc2)OC1 ZINC000101148224 181356002 /nfs/dbraw/zinc/35/60/02/181356002.db2.gz CLQUQVJTVGTXRN-UMSPYCQHSA-N 1 0 236.271 0.176 1 0 BCAFRO O=C(Cc1cccnc1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103257353 182047760 /nfs/dbraw/zinc/04/77/60/182047760.db2.gz QMLMOLCILPWUQO-BETUJISGSA-N 1 0 245.326 0.692 1 0 BCAFRO O=C(c1cnccn1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103244616 182701701 /nfs/dbraw/zinc/70/17/01/182701701.db2.gz GURUOSFBLASNSI-AOOOYVTPSA-N 1 0 232.287 0.158 1 0 BCAFRO O=c1ccn(CCCC[NH+]2CCCC2)c(=O)[nH]1 ZINC000064446512 183003815 /nfs/dbraw/zinc/00/38/15/183003815.db2.gz OUVKMYBBPDEUGC-UHFFFAOYSA-N 1 0 237.303 0.413 1 0 BCAFRO CCCC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)NC ZINC000013805225 169010682 /nfs/dbraw/zinc/01/06/82/169010682.db2.gz QHAKKGZIKXJCAK-UWVGGRQHSA-N 1 0 243.351 0.391 1 0 BCAFRO O[C@H]1C[NH2+][C@@H](CCNc2ccccc2)[C@@H]1O ZINC000026500910 183245132 /nfs/dbraw/zinc/24/51/32/183245132.db2.gz HAOLJUHRPKTQFK-SRVKXCTJSA-N 1 0 222.288 0.182 1 0 BCAFRO CCC[NH+](CCC)[C@@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028473401 169150333 /nfs/dbraw/zinc/15/03/33/169150333.db2.gz XWDNYDMLSMQFJE-DDHJBXDOSA-N 1 0 229.320 0.130 1 0 BCAFRO c1cc2c3c(c1)O[C@@H](C1=[NH+]CCN1)CN3CC2 ZINC000013518965 183373152 /nfs/dbraw/zinc/37/31/52/183373152.db2.gz CRDZGGCGDUSBFI-LLVKDONJSA-N 1 0 229.283 0.812 1 0 BCAFRO c1nc(-c2ccccc2NCC2=[NH+]CCN2)n[nH]1 ZINC000013488546 183383110 /nfs/dbraw/zinc/38/31/10/183383110.db2.gz LLBMIYKGBZNMOP-UHFFFAOYSA-N 1 0 242.286 0.885 1 0 BCAFRO CN1C[C@H](C2=[NH+]CCN2)Oc2ccc(CO)cc21 ZINC000013518801 132322011 /nfs/dbraw/zinc/32/20/11/132322011.db2.gz NHUFNBSQNJEASQ-GFCCVEGCSA-N 1 0 247.298 0.378 1 0 BCAFRO O=CN1CCOc2ccc(NC3=[NH+]CCN3)cc21 ZINC000029345924 132334212 /nfs/dbraw/zinc/33/42/12/132334212.db2.gz YQPQACVBEASTRB-UHFFFAOYSA-N 1 0 246.270 0.413 1 0 BCAFRO CN1CCOc2ccc(NC3=[NH+]CCN3)cc21 ZINC000029392206 132334331 /nfs/dbraw/zinc/33/43/31/132334331.db2.gz PJTONEOEWDRNIC-UHFFFAOYSA-N 1 0 232.287 0.886 1 0 BCAFRO COC[C@@H]1C[NH2+]CCN1c1ccc2n[nH]cc2c1 ZINC000053298083 132362989 /nfs/dbraw/zinc/36/29/89/132362989.db2.gz XRHNNEJZJBTDKD-LBPRGKRZSA-N 1 0 246.314 0.988 1 0 BCAFRO Cc1cc[n+]2c(n1)N=C1N=C(C)C=CN1C2 ZINC000006522262 168132838 /nfs/dbraw/zinc/13/28/38/168132838.db2.gz MUGSNUXTXMYBCB-UHFFFAOYSA-N 1 0 214.252 0.926 1 0 BCAFRO CC1=C(C)[N+](=O)[C@@]2(C)CCCC[C@@]2(O)N1O ZINC000003667822 168139157 /nfs/dbraw/zinc/13/91/57/168139157.db2.gz XGWUMAMUFQMZKC-QWRGUYRKSA-N 1 0 226.276 0.964 1 0 BCAFRO CCN1C[C@]2(C[NH+]3CCC2CC3)OC1=O ZINC000013834393 170040929 /nfs/dbraw/zinc/04/09/29/170040929.db2.gz KQUSRPOLKRCLQB-NSHDSACASA-N 1 0 210.277 0.923 1 0 BCAFRO CCOC(=O)c1cc2c(cn1)[C@H](CCO)[NH2+]C2 ZINC000061943349 170293943 /nfs/dbraw/zinc/29/39/43/170293943.db2.gz AIADEKXHGUKHQN-JTQLQIEISA-N 1 0 236.271 0.785 3 0 BCAFRO CN(C)C(=O)c1ccccc1NCC1=[NH+]CCN1 ZINC000026731463 172392283 /nfs/dbraw/zinc/39/22/83/172392283.db2.gz IPEWCJVARRJXDP-UHFFFAOYSA-N 1 0 246.314 0.802 1 0 BCAFRO C[N@@H+]1CCc2ccc3[nH]c(=O)c(=O)[nH]c3c2C1 ZINC000013743346 173171413 /nfs/dbraw/zinc/17/14/13/173171413.db2.gz IAVZWYIFCWJIEK-UHFFFAOYSA-N 1 0 231.255 0.204 1 0 BCAFRO CN1C[C@H](CCC[NH3+])Oc2ncccc2C1=O ZINC000026278278 173193191 /nfs/dbraw/zinc/19/31/91/173193191.db2.gz YWNFNHUTYHWVRS-VIFPVBQESA-N 1 0 235.287 0.654 1 0 BCAFRO COc1nsnc1OCC[NH+](C)C ZINC000103261332 175417771 /nfs/dbraw/zinc/41/77/71/175417771.db2.gz QWQMFFLFMFQYER-UHFFFAOYSA-N 1 0 203.267 0.487 1 0 BCAFRO C[C@@H]1CN(OCc2ccccc2)C(=O)[C@@H]1[NH3+] ZINC000027850202 176313006 /nfs/dbraw/zinc/31/30/06/176313006.db2.gz VYFOVLHKBFKYMU-MWLCHTKSSA-N 1 0 220.272 0.924 1 0 BCAFRO C[C@@H]1C[C@@H](O)N(CC[NH+]2CCCC2)C(=S)N1 ZINC000103200673 176382066 /nfs/dbraw/zinc/38/20/66/176382066.db2.gz SZDLUXOKTJTNCV-NXEZZACHSA-N 1 0 243.376 0.369 1 0 BCAFRO C[C@H]1C[C@@H]1C(=O)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000096273332 177340057 /nfs/dbraw/zinc/34/00/57/177340057.db2.gz KPHRNXIFUJLFNL-MMWGEVLESA-N 1 0 208.305 0.710 1 0 BCAFRO N=C(N)c1nccc(-c2cccc(C(N)=[NH2+])c2)n1 ZINC000000011930 181196521 /nfs/dbraw/zinc/19/65/21/181196521.db2.gz BGDLTUWGRGDBIB-UHFFFAOYSA-N 1 0 240.270 0.712 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@H](OCc2ccccn2)N1 ZINC000027561892 181340448 /nfs/dbraw/zinc/34/04/48/181340448.db2.gz AMOZOIRFKGXFJK-JTQLQIEISA-N 1 0 244.258 0.570 1 0 BCAFRO O=C1COc2ccc(NC3=[NH+]CCN3)cc2N1 ZINC000029347557 182769300 /nfs/dbraw/zinc/76/93/00/182769300.db2.gz FKEPEYQVIVKVEZ-UHFFFAOYSA-N 1 0 232.243 0.389 1 0 BCAFRO CCC[NH+](CCC)[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O ZINC000028473410 169152035 /nfs/dbraw/zinc/15/20/35/169152035.db2.gz XWDNYDMLSMQFJE-NNYUYHANSA-N 1 0 229.320 0.130 1 0 BCAFRO Oc1cccc2c1O[C@@H](C1=[NH+]CCN1)CO2 ZINC000027901319 183297409 /nfs/dbraw/zinc/29/74/09/183297409.db2.gz BJVJBRDQWVZPFK-SECBINFHSA-N 1 0 220.228 0.534 1 0 BCAFRO CCc1cnc2c(N3CC[NH2+]CC3)nccn12 ZINC000011422388 132319492 /nfs/dbraw/zinc/31/94/92/132319492.db2.gz CDJITPLHVBYBLX-UHFFFAOYSA-N 1 0 231.303 0.701 1 0 BCAFRO Nc1ccc2nc(N3CC[NH2+]CC3)cnc2c1 ZINC000025967852 132333140 /nfs/dbraw/zinc/33/31/40/132333140.db2.gz SRSFLPMRIQTMOV-UHFFFAOYSA-N 1 0 229.287 0.622 1 0 BCAFRO CC(C)[NH2+]C[C@@H](O)COc1cc(O)cc(O)c1 ZINC000026971186 167111888 /nfs/dbraw/zinc/11/18/88/167111888.db2.gz HWYLYQUNJKKAEW-LLVKDONJSA-N 1 0 241.287 0.836 1 0 BCAFRO CCOC(=O)Cc1nc2cc(C(N)=[NH2+])ccc2[nH]1 ZINC000255973424 170236664 /nfs/dbraw/zinc/23/66/64/170236664.db2.gz GBQKYZMGHHIEHA-UHFFFAOYSA-N 1 0 246.270 0.953 1 0 BCAFRO COc1ccc2c(c1)O[C@@H](C1=[NH+]CCN1)CO2 ZINC000027900281 175213607 /nfs/dbraw/zinc/21/36/07/175213607.db2.gz MLQFGSJKIXCFMZ-LLVKDONJSA-N 1 0 234.255 0.837 1 0 BCAFRO C[C@H]1NC(=[NH2+])NC(=N)N1OCc1ccccc1 ZINC000045228974 177392603 /nfs/dbraw/zinc/39/26/03/177392603.db2.gz WWTNGMCEVXYMLA-QMMMGPOBSA-N 1 0 233.275 0.409 1 0 BCAFRO CN1CCOc2cc(NC3=[NH+]CCN3)ccc21 ZINC000029388740 536446381 /nfs/dbraw/zinc/44/63/81/536446381.db2.gz PDKKOTIJBZQTIJ-UHFFFAOYSA-N 1 0 232.287 0.886 1 0 BCAFRO C/C=C(/C)C(=O)O[C@H]1C[N@@H+]2CCC[C@@H]2[C@@H]1CO ZINC000014455360 571709163 /nfs/dbraw/zinc/70/91/63/571709163.db2.gz HQARVRYBUBTANR-ATPRRMBESA-N 1 0 239.315 0.951 1 0 endogenous,in-man BCAFRO CC(C)c1ncc(CCCNC(N)=[NH2+])[nH]c1=O ZINC000001755835 187242055 /nfs/dbraw/zinc/24/20/55/187242055.db2.gz JFWUBUQYKZHEIA-UHFFFAOYSA-N 1 0 237.307 0.309 1 0 in-vitro BCAFRO NC(=O)c1cccc2[nH]c(C3([NH3+])CCC3)nc21 ZINC000040380341 187262895 /nfs/dbraw/zinc/26/28/95/187262895.db2.gz LFVDZBQAIKNCKU-UHFFFAOYSA-N 1 0 230.271 1.000 1 0 BCAFRO CC(=[NH2+])NCC(F)(F)CC[C@H]([NH3+])C(=O)[O-] ZINC000013559433 187587543 /nfs/dbraw/zinc/58/75/43/187587543.db2.gz JHORPELCGUCENR-LURJTMIESA-N 1 0 223.223 0.401 1 0 BCAFRO NC(=[NH2+])Nc1cc(CC[NH3+])cc(C(=O)[O-])c1 ZINC000003591719 181190682 /nfs/dbraw/zinc/19/06/82/181190682.db2.gz SNLICHCUYWYNQQ-UHFFFAOYSA-N 1 0 222.248 0.191 1 0 BCAFRO NC(=O)c1cncc2[nH]c([C@H]3CCC[NH2+]C3)nc21 ZINC000095602561 181309889 /nfs/dbraw/zinc/30/98/89/181309889.db2.gz FHTSWAXKQUIXMH-ZETCQYMHSA-N 1 0 245.286 0.524 1 0 BCAFRO [NH2+]=C1NC=N[C@@H]2C1=CNN2CCc1ccccc1 ZINC000169350010 181339033 /nfs/dbraw/zinc/33/90/33/181339033.db2.gz OEQDOGWOKIILDM-YPMHNXCESA-N 1 0 241.298 0.872 1 0 BCAFRO [NH3+]CCCS(=O)(=O)N(O)Cc1ccccc1 ZINC000029417386 181384554 /nfs/dbraw/zinc/38/45/54/181384554.db2.gz JQRAZCWRFZLKNP-UHFFFAOYSA-N 1 0 244.316 0.556 1 0 BCAFRO O=C(Cc1ccncc1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103257356 182054473 /nfs/dbraw/zinc/05/44/73/182054473.db2.gz WVAZXMMLJDFXEC-BETUJISGSA-N 1 0 245.326 0.692 1 0 BCAFRO O=C(c1cc(F)co1)N1C[C@@H]2C[NH2+]C[C@H]2C1 ZINC000095580245 182651412 /nfs/dbraw/zinc/65/14/12/182651412.db2.gz PLQXXAVXCSTSDP-YUMQZZPRSA-N 1 0 224.235 0.710 1 0 BCAFRO O=C1CC2(CC[NH2+]CC2)C(=O)N1N1CCCC1 ZINC000001641822 182721999 /nfs/dbraw/zinc/72/19/99/182721999.db2.gz GJOJOYHOPZRSLE-UHFFFAOYSA-N 1 0 237.303 0.126 1 0 BCAFRO CCC[N@@H+]1CCO[C@@H]2Cc3n[nH]cc3C[C@H]21 ZINC000027648945 169205760 /nfs/dbraw/zinc/20/57/60/169205760.db2.gz MMWBZHVPEPJHJM-VXGBXAGGSA-N 1 0 221.304 0.988 1 0 BCAFRO CCCN1CCO[C@@H]2Cc3nc(N)ncc3C[C@H]21 ZINC000027656746 169205863 /nfs/dbraw/zinc/20/58/63/169205863.db2.gz XXVHAKALTQFIFI-VXGBXAGGSA-N 1 0 248.330 0.637 1 0 BCAFRO COc1ccc2c(c1)N(C)C[C@H](C1=[NH+]CCN1)O2 ZINC000013518763 132321994 /nfs/dbraw/zinc/32/19/94/132321994.db2.gz TZTTVGMGHGDZRY-GFCCVEGCSA-N 1 0 247.298 0.894 1 0 BCAFRO O=CN1CCOc2cc(NC3=[NH+]CCN3)ccc21 ZINC000029396210 132334225 /nfs/dbraw/zinc/33/42/25/132334225.db2.gz CZZSULFOQONWHL-UHFFFAOYSA-N 1 0 246.270 0.413 1 0 BCAFRO CC[C@H](C(O)(O)CC)[C@@](C)(O)[NH+]1CCCC1 ZINC000086861229 171246002 /nfs/dbraw/zinc/24/60/02/171246002.db2.gz DXYMNZAOYLUQKR-WDEREUQCSA-N 1 0 231.336 0.908 2 0 BCAFRO C[N@@H+]1CCc2c(ccc3[nH]c(=O)c(=O)[nH]c32)C1 ZINC000013743332 173169196 /nfs/dbraw/zinc/16/91/96/173169196.db2.gz LETZOEYFMVLAIR-UHFFFAOYSA-N 1 0 231.255 0.204 1 0 BCAFRO COc1ccc2c(c1)C[C@@H]1C[NH2+]CCN1C2=O ZINC000096908045 175211085 /nfs/dbraw/zinc/21/10/85/175211085.db2.gz ARGOOWZEEGWQMW-SNVBAGLBSA-N 1 0 232.283 0.665 1 0 BCAFRO C[C@H](O)[C@H]1C[NH+]=C(N)N1CC1CCCCC1 ZINC000012726841 177015524 /nfs/dbraw/zinc/01/55/24/177015524.db2.gz RUVCIYWLETZVRL-GXSJLCMTSA-N 1 0 225.336 0.946 3 0 BCAFRO C[C@H](Oc1cccn2ncnc12)C1=[NH+]CCN1 ZINC000027713574 177025068 /nfs/dbraw/zinc/02/50/68/177025068.db2.gz BESOKFXDLLERIJ-QMMMGPOBSA-N 1 0 231.259 0.498 1 0 BCAFRO C[N@@H+]1C[C@H]2C[C@@H](C1)[C@@H]1CCCC(=O)N1C2 ZINC000014722945 560224956 /nfs/dbraw/zinc/22/49/56/560224956.db2.gz ONDDMIQCYQALKD-VWYCJHECSA-N 1 0 208.305 0.949 1 0 biogenic,in-vitro BCAFRO C[N@@H+]1CCCC[C@H]1C1=c2ccccc2=NC1 ZINC000306121890 136225631 /nfs/dbraw/zinc/22/56/31/136225631.db2.gz MWGLWZSVCZYIIF-AWEZNQCLSA-N 1 0 214.312 0.955 2 0 BCAFRO Cc1cccc(N[NH2+]c2cc(=O)[nH]c(=O)[nH]2)c1 ZINC000169343206 179151612 /nfs/dbraw/zinc/15/16/12/179151612.db2.gz FBXBDHDNEYBGHX-UHFFFAOYSA-N 1 0 232.243 0.811 1 0 BCAFRO CO[n+]1ccccc1[C@@H](C)C1OCCO1 ZINC000026261111 188283229 /nfs/dbraw/zinc/28/32/29/188283229.db2.gz DLBJHQGRNVJXOP-SECBINFHSA-N 1 0 210.253 0.509 1 0 BCAFRO NC(=O)COc1ccc2c(c1)C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000028474660 181239801 /nfs/dbraw/zinc/23/98/01/181239801.db2.gz PBCHRHOZYJERLA-KOLCDFICSA-N 1 0 246.310 0.800 1 0 BCAFRO NC(=O)c1c2ccccc2n2c1CC[NH2+]CC2 ZINC000013535397 181287392 /nfs/dbraw/zinc/28/73/92/181287392.db2.gz DMNQQBQWVGBRRM-UHFFFAOYSA-N 1 0 229.283 0.886 1 0 BCAFRO [NH2+]=C1NC=N[C@H]2C1=CNN2Cc1ccccc1 ZINC000049933171 181339580 /nfs/dbraw/zinc/33/95/80/181339580.db2.gz ISAQPRABHCIIIX-CMPLNLGQSA-N 1 0 227.271 0.829 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@H](OCc2ccncc2)N1 ZINC000027562888 181340557 /nfs/dbraw/zinc/34/05/57/181340557.db2.gz BQMMFNPBAHKKRR-JTQLQIEISA-N 1 0 244.258 0.570 1 0 BCAFRO O=C([C@H]1C[C@@H]1F)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000096273344 182641258 /nfs/dbraw/zinc/64/12/58/182641258.db2.gz FAEVMLINNNVLLK-JXUBOQSCSA-N 1 0 212.268 0.412 1 0 BCAFRO Oc1ccc2c(c1)O[C@H](C1=[NH+]CCN1)CO2 ZINC000027902530 183281499 /nfs/dbraw/zinc/28/14/99/183281499.db2.gz KPEVHICAQZPRNK-JTQLQIEISA-N 1 0 220.228 0.534 1 0 BCAFRO Oc1ccc2c(c1)O[C@@H](C1=[NH+]CCN1)CO2 ZINC000027902537 183282127 /nfs/dbraw/zinc/28/21/27/183282127.db2.gz KPEVHICAQZPRNK-SNVBAGLBSA-N 1 0 220.228 0.534 1 0 BCAFRO Oc1cccc2c1O[C@H](C1=[NH+]CCN1)CO2 ZINC000027901314 183296756 /nfs/dbraw/zinc/29/67/56/183296756.db2.gz BJVJBRDQWVZPFK-VIFPVBQESA-N 1 0 220.228 0.534 1 0 BCAFRO CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC ZINC000013675955 169245170 /nfs/dbraw/zinc/24/51/70/169245170.db2.gz PGTCIDPUBJUXTD-UWVGGRQHSA-N 1 0 241.335 0.241 1 0 in-vivo BCAFRO Nc1nc(N2CCCC2)cc(N2CC[NH2+]CC2)n1 ZINC000071405059 132392335 /nfs/dbraw/zinc/39/23/35/132392335.db2.gz QSIPBARBLQUACT-UHFFFAOYSA-N 1 0 248.334 0.069 1 0 BCAFRO CC1=C(C)[N+](=O)[C@]2(C)CCCC[C@]2(O)N1O ZINC000003667825 168139195 /nfs/dbraw/zinc/13/91/95/168139195.db2.gz XGWUMAMUFQMZKC-GHMZBOCLSA-N 1 0 226.276 0.964 1 0 BCAFRO CC1=C(C)[N+](=O)[C@@]2(C)CCCC[C@]2(O)N1O ZINC000003667823 168139282 /nfs/dbraw/zinc/13/92/82/168139282.db2.gz XGWUMAMUFQMZKC-WDEREUQCSA-N 1 0 226.276 0.964 1 0 BCAFRO CCNc1c2c(nc3ccnn31)CC[NH2+]CC2 ZINC000066111715 170171552 /nfs/dbraw/zinc/17/15/52/170171552.db2.gz XEJGTSRXQHSTCR-UHFFFAOYSA-N 1 0 231.303 0.849 1 0 BCAFRO COc1cccc2c1O[C@H](C1=[NH+]CCN1)CO2 ZINC000027895994 175304838 /nfs/dbraw/zinc/30/48/38/175304838.db2.gz KTUZKFVOBDSBCG-JTQLQIEISA-N 1 0 234.255 0.837 1 0 BCAFRO C[C@@H]1C[C@@H]1C(=O)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000096273338 176384946 /nfs/dbraw/zinc/38/49/46/176384946.db2.gz KPHRNXIFUJLFNL-ZNSHCXBVSA-N 1 0 208.305 0.710 1 0 BCAFRO COC(=O)[C@@]1(O)CC(C)(C)[NH2+]C1(C)C ZINC000205414382 487764216 /nfs/dbraw/zinc/76/42/16/487764216.db2.gz SWGGLHSCCISOCH-JTQLQIEISA-N 1 0 200.258 0.879 2 0 BCAFRO C/C=C(/C)C(=O)O[C@@H]1C[N@@H+]2CCC[C@H]2[C@@H]1CO ZINC000261496280 571861764 /nfs/dbraw/zinc/86/17/64/571861764.db2.gz HQARVRYBUBTANR-BQUAOGAQSA-N 1 0 239.315 0.951 1 0 endogenous,in-man BCAFRO CCCCCC[NH2+][C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000261141008 581096870 /nfs/dbraw/zinc/09/68/70/581096870.db2.gz NBKWLHXOEANVKP-OBPIAQAESA-N 1 0 245.363 0.647 1 0 BCAFRO NC(=O)c1cccc2c1C(=O)N([C@@H]1CC[NH2+]C1)C2 ZINC000045367147 581100533 /nfs/dbraw/zinc/10/05/33/581100533.db2.gz JQZSJDHTHHCKLG-SECBINFHSA-N 1 0 245.282 0.103 1 0 BCAFRO CC(=O)Nc1noc([C@H]2C[NH+]3CCC2CC3)n1 ZINC000013885956 187251330 /nfs/dbraw/zinc/25/13/30/187251330.db2.gz QYOOVWQHMHAUID-VIFPVBQESA-N 1 0 236.275 0.837 1 0 BCAFRO Cc1cccc2c1C(=O)N[C@H]1C[NH2+]C[C@H]21 ZINC000034605038 179213195 /nfs/dbraw/zinc/21/31/95/179213195.db2.gz JQRAQHUUWMPGFK-ZJUUUORDSA-N 1 0 202.257 0.794 1 0 BCAFRO CCC(=O)[C@@](O)(CC)C(=O)CCCC[NH3+] ZINC000205472243 347446231 /nfs/dbraw/zinc/44/62/31/347446231.db2.gz YXHIUVHYTHGEDN-NSHDSACASA-N 1 0 215.293 0.805 2 0 BCAFRO CC1(C)C[C@H]2CC[C@H](O)[C@@H]2[C@@H](CCO)[NH2+]1 ZINC000017314011 188281185 /nfs/dbraw/zinc/28/11/85/188281185.db2.gz UPTXXERURBCTHP-ZNSHCXBVSA-N 1 0 213.321 0.896 1 0 BCAFRO CC(=O)Nc1ccc(OC[C@H](O)[C@H](C)[NH3+])cc1 ZINC000028768876 188283678 /nfs/dbraw/zinc/28/36/78/188283678.db2.gz KVOJJQCIKSYBTG-UFBFGSQYSA-N 1 0 238.287 0.732 1 0 BCAFRO O=c1cc(O)[n+](CC2CC2)c2n1CCS2 ZINC000028265200 188283810 /nfs/dbraw/zinc/28/38/10/188283810.db2.gz CNAHJEQYJSTROL-UHFFFAOYSA-N 1 0 225.293 0.271 1 0 BCAFRO [NH2+]=C(NCCN1CCOCC1)c1ccccn1 ZINC000095595194 181198408 /nfs/dbraw/zinc/19/84/08/181198408.db2.gz PRXMDTGJONABAZ-UHFFFAOYSA-N 1 0 234.303 0.329 1 0 BCAFRO [NH2+]=C(NO)NC[C@@H]1COC2(CCCCC2)O1 ZINC000026402848 181199876 /nfs/dbraw/zinc/19/98/76/181199876.db2.gz LTEBGXRFSARGHV-MRVPVSSYSA-N 1 0 229.280 0.565 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@@H](OCc2ccco2)N1 ZINC000027561645 181340455 /nfs/dbraw/zinc/34/04/55/181340455.db2.gz HLVHUCGYBMBUCR-SECBINFHSA-N 1 0 233.231 0.768 1 0 BCAFRO O=c1cncc([C@@H]2C[NH+]3CCC2CC3)[nH]1 ZINC000013448202 183305199 /nfs/dbraw/zinc/30/51/99/183305199.db2.gz MPWGWNYERKOKFI-SECBINFHSA-N 1 0 205.261 0.991 1 0 BCAFRO CCC[NH2+][C@@H]1CCn2ncc(C(=O)OC)c2C1 ZINC000013672671 169283409 /nfs/dbraw/zinc/28/34/09/169283409.db2.gz YTVZWXSONDLPSZ-SECBINFHSA-N 1 0 237.303 0.984 1 0 BCAFRO Cc1cnc2c(N3CC[NH2+]CC3)nc(C)cn12 ZINC000011422386 132319429 /nfs/dbraw/zinc/31/94/29/132319429.db2.gz JNAMRJBFKRMIKU-UHFFFAOYSA-N 1 0 231.303 0.756 1 0 BCAFRO CC(C)[NH2+]C[C@H](O)c1ccc2c(c1)=NC(=O)N=2 ZINC000169347098 167115262 /nfs/dbraw/zinc/11/52/62/167115262.db2.gz BPSZEXVHPCWODK-NSHDSACASA-N 1 0 233.271 0.091 1 0 BCAFRO CC[N@@H+]1CCc2ccc3[nH]c(=O)c(=O)[nH]c3c2C1 ZINC000013743347 170024886 /nfs/dbraw/zinc/02/48/86/170024886.db2.gz LTYPUAYPCJMPED-UHFFFAOYSA-N 1 0 245.282 0.594 1 0 BCAFRO CCOC(=O)[C@H](CCSC)NC(=O)[C@H](C)[NH3+] ZINC000028332683 170273391 /nfs/dbraw/zinc/27/33/91/170273391.db2.gz FLQCDVATRNYPJC-YUMQZZPRSA-N 1 0 248.348 0.135 1 0 BCAFRO CNC(=[NH2+])Nc1ccccc1C[C@H]([NH3+])C(=O)[O-] ZINC000003810017 173211086 /nfs/dbraw/zinc/21/10/86/173211086.db2.gz DTVHKIMEQFHCIA-QMMMGPOBSA-N 1 0 236.275 0.207 1 0 BCAFRO COCCOCCOC[C@@H]1CCC[N@@H+]1C ZINC000006438070 174359773 /nfs/dbraw/zinc/35/97/73/174359773.db2.gz XGNZBAALEWHAJV-NSHDSACASA-N 1 0 217.309 0.760 1 0 BCAFRO COc1cccc2c1C[C@@H]1C[NH2+]CCN1C2=O ZINC000096908050 175303500 /nfs/dbraw/zinc/30/35/00/175303500.db2.gz YCDSZCGMPUCYDQ-SECBINFHSA-N 1 0 232.283 0.665 1 0 BCAFRO CS(=O)(=O)[C@H]1C=CC=C([C@@H]2CC[NH2+]C2)C1 ZINC000026499337 175436128 /nfs/dbraw/zinc/43/61/28/175436128.db2.gz FEEJEBGFGNLNQH-MNOVXSKESA-N 1 0 227.329 0.895 1 0 BCAFRO CSCc1noc([C@@H]2CNC=[NH+]C2)n1 ZINC000013761769 175534315 /nfs/dbraw/zinc/53/43/15/175534315.db2.gz CWNXCRZJZQAFDR-UHFFFAOYSA-N 1 0 212.278 0.648 1 0 BCAFRO C[C@H](O)[C@@H]1CC[N@H+](C)C(C)(C)[C@]1(C)O ZINC000306122781 177009583 /nfs/dbraw/zinc/00/95/83/177009583.db2.gz YTPMHNHCLUSKTM-ATZCPNFKSA-N 1 0 201.310 0.849 2 0 BCAFRO [NH3+]CCCCC(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000069487801 574416224 /nfs/dbraw/zinc/41/62/24/574416224.db2.gz RXEUOUNFLYSHKR-QMMMGPOBSA-N 1 0 243.307 0.269 1 0 endogenous,in-vitro BCAFRO CCCCCC[NH2+][C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000036323485 581096814 /nfs/dbraw/zinc/09/68/14/581096814.db2.gz NBKWLHXOEANVKP-OFTGVCEQSA-N 1 0 245.363 0.647 1 0 BCAFRO [NH3+]CCCC[C@@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069487467 571776861 /nfs/dbraw/zinc/77/68/61/571776861.db2.gz FTNLDIGEFDKOQE-MRVPVSSYSA-N 1 0 243.307 0.350 1 0 endogenous,in-vitro BCAFRO C[C@@](O)(OC(=O)C(F)(F)F)C1CC[NH2+]CC1 ZINC000205428644 347443711 /nfs/dbraw/zinc/44/37/11/347443711.db2.gz PKMHPVYRKBALJQ-MRVPVSSYSA-N 1 0 241.209 0.800 2 0 BCAFRO CCCCCC[NH2+][C@@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O ZINC000028476070 168669523 /nfs/dbraw/zinc/66/95/23/168669523.db2.gz GFQKBOCHLORJPB-WRWGMCAJSA-N 1 0 229.320 0.177 1 0 BCAFRO CC(=O)Nc1ccc(OC[C@@H](O)[C@H](C)[NH3+])cc1 ZINC000028768879 188110069 /nfs/dbraw/zinc/11/00/69/188110069.db2.gz KVOJJQCIKSYBTG-QPUJVOFHSA-N 1 0 238.287 0.732 1 0 BCAFRO Cc1ccc2c(c1)C[C@@H]1C[NH2+]CCN1C2=O ZINC000096907551 188147768 /nfs/dbraw/zinc/14/77/68/188147768.db2.gz IKMJAJWWCYQNSA-LLVKDONJSA-N 1 0 216.284 0.965 1 0 BCAFRO [NH3+]C[C@@H](O)COc1ccc(O)c2c1CCCC2 ZINC000169319515 181421828 /nfs/dbraw/zinc/42/18/28/181421828.db2.gz OWOFOKYBMMGGRU-SECBINFHSA-N 1 0 237.299 0.969 1 0 BCAFRO CN1c2ccccc2O[C@@](C)(C2=[NH+]CCN2)C1=O ZINC000013806020 132322399 /nfs/dbraw/zinc/32/23/99/132322399.db2.gz MORACZYBZBHBFR-ZDUSSCGKSA-N 1 0 245.282 0.802 1 0 BCAFRO FCCc1cnc2c(N3CC[NH2+]CC3)nccn12 ZINC000027299821 132334009 /nfs/dbraw/zinc/33/40/09/132334009.db2.gz VGNVYPCTRXFXFR-UHFFFAOYSA-N 1 0 249.293 0.651 1 0 BCAFRO Cc1ccc2c(c1)N1CC[NH2+]CC[C@H]1NC2=O ZINC000038212935 132346112 /nfs/dbraw/zinc/34/61/12/132346112.db2.gz ZNXTUFJZAOLJDS-LBPRGKRZSA-N 1 0 231.299 0.864 1 0 BCAFRO CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1 ZINC000027741781 167110499 /nfs/dbraw/zinc/11/04/99/167110499.db2.gz GKPNOMCWTSNSEE-LLVKDONJSA-N 1 0 238.287 0.523 1 0 BCAFRO CC(C)[NH2+]C[C@@H](O)c1ccc2c(c1)=NC(=O)N=2 ZINC000169347097 167112170 /nfs/dbraw/zinc/11/21/70/167112170.db2.gz BPSZEXVHPCWODK-LLVKDONJSA-N 1 0 233.271 0.091 1 0 BCAFRO C/C=C(/C)C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@@H]12 ZINC000032297829 560089241 /nfs/dbraw/zinc/08/92/41/560089241.db2.gz VYUQPLFRNDQDHW-BTRLNGJCSA-N 1 0 237.299 0.871 1 0 biogenic,in-vitro BCAFRO Cc1cc(N2C[C@H]3C[C@@H]2C[NH2+]3)nnc1Cl ZINC000028708943 178121770 /nfs/dbraw/zinc/12/17/70/178121770.db2.gz LPMRSAKXONQJPJ-HTQZYQBOSA-N 1 0 224.695 0.989 1 0 BCAFRO C[C@H](O)[NH2+][C@@]1(C)C=C(N)C([N+](=O)[O-])=CC1 ZINC000205467408 348527262 /nfs/dbraw/zinc/52/72/62/348527262.db2.gz BHNIOHZISYEWQF-IMTBSYHQSA-N 1 0 213.237 0.080 2 0 BCAFRO CCCCCC[NH2+][C@H]1C[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000027098102 168670299 /nfs/dbraw/zinc/67/02/99/168670299.db2.gz NBKWLHXOEANVKP-YYHQMBLXSA-N 1 0 245.363 0.647 1 0 BCAFRO [NH2+]=C1N=CNC2=N[C@@H](c3ccc(Cl)cc3)NN21 ZINC000034446203 181339409 /nfs/dbraw/zinc/33/94/09/181339409.db2.gz FZPHKECYCDNIIP-MRVPVSSYSA-N 1 0 248.677 0.871 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@H](OCc2cnco2)N1 ZINC000027616996 181340601 /nfs/dbraw/zinc/34/06/01/181340601.db2.gz RWZUNNQJTHSZPF-QMMMGPOBSA-N 1 0 234.219 0.163 1 0 BCAFRO [NH3+]CCNc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1 ZINC000014972802 181397815 /nfs/dbraw/zinc/39/78/15/181397815.db2.gz BVRMCKUFYXTZJR-UHFFFAOYSA-N 1 0 246.270 0.101 1 0 BCAFRO c1nc2n(n1)C[C@H]([NH2+]CCc1ccccn1)CC2 ZINC000072267458 183395299 /nfs/dbraw/zinc/39/52/99/183395299.db2.gz BIXLLSXBUHEWDM-GFCCVEGCSA-N 1 0 243.314 0.820 1 0 BCAFRO [O-][n+]1cc(N2CC[NH2+]CC2)nc2ccccc21 ZINC000025968084 132333227 /nfs/dbraw/zinc/33/32/27/132333227.db2.gz KZTXTPUFEZUBHX-UHFFFAOYSA-N 1 0 230.271 0.278 1 0 BCAFRO CC(C)Nc1nc(NC(C)C)[nH+]c(N(C)N)n1 ZINC000000477505 167149067 /nfs/dbraw/zinc/14/90/67/167149067.db2.gz PSTAMZMBSQUCPU-UHFFFAOYSA-N 1 0 239.327 0.822 3 0 BCAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCCN1C(C)=O ZINC000028120878 171394513 /nfs/dbraw/zinc/39/45/13/171394513.db2.gz ISTBOGVTQSESCG-WPRPVWTQSA-N 1 0 227.308 0.356 1 0 BCAFRO C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[NH2+]1 ZINC000013557249 176256832 /nfs/dbraw/zinc/25/68/32/176256832.db2.gz FMPWSCRNEYTIKH-HTRCEHHLSA-N 1 0 240.225 0.120 1 0 BCAFRO C[C@H]1C[C@@H](O)N(CC[NH+]2CCCC2)C(=S)N1 ZINC000103200677 177338626 /nfs/dbraw/zinc/33/86/26/177338626.db2.gz SZDLUXOKTJTNCV-VHSXEESVSA-N 1 0 243.376 0.369 1 0 BCAFRO C[C@H]1C[C@H]1C(=O)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000096273366 177376219 /nfs/dbraw/zinc/37/62/19/177376219.db2.gz KPHRNXIFUJLFNL-UKKRHICBSA-N 1 0 208.305 0.710 1 0 BCAFRO [NH3+]CCCCC(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000069487799 574416226 /nfs/dbraw/zinc/41/62/26/574416226.db2.gz RXEUOUNFLYSHKR-MRVPVSSYSA-N 1 0 243.307 0.269 1 0 endogenous,in-vitro BCAFRO NC(=O)c1cccc2c1C(=O)N([C@H]1CC[NH2+]C1)C2 ZINC000045367150 581100490 /nfs/dbraw/zinc/10/04/90/581100490.db2.gz JQZSJDHTHHCKLG-VIFPVBQESA-N 1 0 245.282 0.103 1 0 BCAFRO C[C@](O)(OC(=O)C(F)(F)F)C1CC[NH2+]CC1 ZINC000205428656 347443982 /nfs/dbraw/zinc/44/39/82/347443982.db2.gz PKMHPVYRKBALJQ-QMMMGPOBSA-N 1 0 241.209 0.800 2 0 BCAFRO Cn1c(=O)c2ccccc2c(=O)n1CCC[NH3+] ZINC000169350366 180610848 /nfs/dbraw/zinc/61/08/48/180610848.db2.gz UAOSFJLVFAVJIM-UHFFFAOYSA-N 1 0 233.271 0.049 1 0 BCAFRO On1ncc(C2CC[NH2+]CC2)c1-c1c[nH]cn1 ZINC000096910964 188148190 /nfs/dbraw/zinc/14/81/90/188148190.db2.gz KRDHFGZLPZPEEW-UHFFFAOYSA-N 1 0 233.275 0.978 1 0 BCAFRO NC(=O)COc1ccc2c(c1)C[C@@H]1C[NH2+]C[C@H]2C1 ZINC000028474662 181239070 /nfs/dbraw/zinc/23/90/70/181239070.db2.gz PBCHRHOZYJERLA-GXSJLCMTSA-N 1 0 246.310 0.800 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@H](OCc2cccnc2)N1 ZINC000027561888 181340434 /nfs/dbraw/zinc/34/04/34/181340434.db2.gz SJOIWVDGYXOEFD-JTQLQIEISA-N 1 0 244.258 0.570 1 0 BCAFRO Oc1cccc2c1OC[C@@H](C1=[NH+]CCN1)O2 ZINC000027895477 183297061 /nfs/dbraw/zinc/29/70/61/183297061.db2.gz HFZOOIVMEANEBM-VIFPVBQESA-N 1 0 220.228 0.534 1 0 BCAFRO O=c1cncc([C@H]2C[NH+]3CCC2CC3)[nH]1 ZINC000013448205 183304660 /nfs/dbraw/zinc/30/46/60/183304660.db2.gz MPWGWNYERKOKFI-VIFPVBQESA-N 1 0 205.261 0.991 1 0 BCAFRO CC(C)[NH2+]C[C@H](O)COc1cc(O)cc(O)c1 ZINC000026971194 167115002 /nfs/dbraw/zinc/11/50/02/167115002.db2.gz HWYLYQUNJKKAEW-NSHDSACASA-N 1 0 241.287 0.836 1 0 BCAFRO CC[C@H](C(O)(O)CC)[C@](C)(O)[NH+]1CCCC1 ZINC000086861226 171246498 /nfs/dbraw/zinc/24/64/98/171246498.db2.gz DXYMNZAOYLUQKR-QWRGUYRKSA-N 1 0 231.336 0.908 2 0 BCAFRO COC1=N[C@](C)(Cl)CC=C1NC1=[NH+]CCN1 ZINC000103274255 174014134 /nfs/dbraw/zinc/01/41/34/174014134.db2.gz AQMRXKMJHQAHSM-JTQLQIEISA-N 1 0 242.710 0.823 1 0 BCAFRO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3C(N)=O ZINC000028948107 175202378 /nfs/dbraw/zinc/20/23/78/175202378.db2.gz RKPJMNDWLLIELL-GFCCVEGCSA-N 1 0 245.282 0.849 1 0 BCAFRO COc1ccc2c(c1)C(=O)N1CC[NH2+]C[C@H]1C2 ZINC000096907549 175206351 /nfs/dbraw/zinc/20/63/51/175206351.db2.gz JXMPAYPDNCDBDU-SNVBAGLBSA-N 1 0 232.283 0.665 1 0 BCAFRO COc1cccc2c1O[C@@H](C1=[NH+]CCN1)CO2 ZINC000027896001 175304568 /nfs/dbraw/zinc/30/45/68/175304568.db2.gz KTUZKFVOBDSBCG-SNVBAGLBSA-N 1 0 234.255 0.837 1 0 BCAFRO Cc1c(N)cccc1O[C@H](CCO)C1=[NH+]CCN1 ZINC000027712351 177615102 /nfs/dbraw/zinc/61/51/02/177615102.db2.gz GUAVHPIOLUVSLW-GFCCVEGCSA-N 1 0 249.314 0.709 1 0 BCAFRO C/C=C(/C)C(=O)O[C@H]1CC[N@@H+]2CC[C@@H](CO)[C@H]12 ZINC000085532053 560073080 /nfs/dbraw/zinc/07/30/80/560073080.db2.gz JVBOUYIVPAHNGB-BQUAOGAQSA-N 1 0 239.315 0.951 1 0 biogenic,in-vitro BCAFRO C/C=C(/C)C(=O)O[C@@H]1C[N@@H+]2CCC[C@H]2[C@H]1CO ZINC000261496281 571861964 /nfs/dbraw/zinc/86/19/64/571861964.db2.gz HQARVRYBUBTANR-UBVZEVQESA-N 1 0 239.315 0.951 1 0 endogenous,in-man BCAFRO CC(C)C(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000069487498 574416095 /nfs/dbraw/zinc/41/60/95/574416095.db2.gz QEPHALCKGLOMDC-MRVPVSSYSA-N 1 0 245.323 0.500 1 0 endogenous,in-vitro BCAFRO CCCCCC[NH2+][C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000013553528 581096852 /nfs/dbraw/zinc/09/68/52/581096852.db2.gz NBKWLHXOEANVKP-NZEXEKPDSA-N 1 0 245.363 0.647 1 0 BCAFRO CCCCCC[NH2+][C@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000036323498 581096876 /nfs/dbraw/zinc/09/68/76/581096876.db2.gz NBKWLHXOEANVKP-SJHCENCUSA-N 1 0 245.363 0.647 1 0 BCAFRO [NH3+]CC(O)(O)C12CC3CC(CC(C3)C1)C2 ZINC000205428342 348515885 /nfs/dbraw/zinc/51/58/85/348515885.db2.gz XODPKRGUNNQKFU-UHFFFAOYSA-N 1 0 211.305 0.842 2 0 BCAFRO CCCCCCN1C(=O)[C@H]2C[NH2+]C[C@H]2C1=O ZINC000049087504 168661028 /nfs/dbraw/zinc/66/10/28/168661028.db2.gz CYXQZZABHKFKTQ-AOOOYVTPSA-N 1 0 224.304 0.771 1 0 BCAFRO CCCCCC[NH2+][C@H]1C[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000027098095 168670460 /nfs/dbraw/zinc/67/04/60/168670460.db2.gz NBKWLHXOEANVKP-MLGHIDQZSA-N 1 0 245.363 0.647 1 0 BCAFRO [NH2+]=C(NCCN1CCOCC1)c1ccncc1 ZINC000095596213 181199143 /nfs/dbraw/zinc/19/91/43/181199143.db2.gz ZAOOMUBDRARXOL-UHFFFAOYSA-N 1 0 234.303 0.329 1 0 BCAFRO NC(=O)c1cncc2[nH]c([C@@H]3CCC[NH2+]C3)nc21 ZINC000095602560 181310369 /nfs/dbraw/zinc/31/03/69/181310369.db2.gz FHTSWAXKQUIXMH-SSDOTTSWSA-N 1 0 245.286 0.524 1 0 BCAFRO Nc1nc2c(ncn2C/C=C\C[NH3+])c(Cl)n1 ZINC000103294106 181324103 /nfs/dbraw/zinc/32/41/03/181324103.db2.gz UHSMQZGEPOZTPE-UPHRSURJSA-N 1 0 238.682 0.577 1 0 BCAFRO [NH2+]=C1NC=N[C@@H]2C1=CNN2Cc1ccccc1 ZINC000049933172 181338842 /nfs/dbraw/zinc/33/88/42/181338842.db2.gz ISAQPRABHCIIIX-JQWIXIFHSA-N 1 0 227.271 0.829 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@@H](OCc2ccccn2)N1 ZINC000027561894 181340133 /nfs/dbraw/zinc/34/01/33/181340133.db2.gz AMOZOIRFKGXFJK-SNVBAGLBSA-N 1 0 244.258 0.570 1 0 BCAFRO O=c1cc(CO)cc2n1C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000013686257 182995418 /nfs/dbraw/zinc/99/54/18/182995418.db2.gz XEGIBXIZNONLNZ-ZJUUUORDSA-N 1 0 220.272 0.047 1 0 BCAFRO OC[C@H]1O[C@@H](n2ccc3c[nH+]ccc32)C[C@@H]1O ZINC000017193975 183157772 /nfs/dbraw/zinc/15/77/72/183157772.db2.gz YEWRIVWHPQXYGF-QJPTWQEYSA-N 1 0 234.255 0.677 1 0 BCAFRO Oc1ccc2c(c1)OC[C@H](C1=[NH+]CCN1)O2 ZINC000027978294 183281692 /nfs/dbraw/zinc/28/16/92/183281692.db2.gz DINCZIVSTAUVEO-SNVBAGLBSA-N 1 0 220.228 0.534 1 0 BCAFRO c1cc2c(cc1NC1=[NH+]CCN1)NCCN2 ZINC000053057225 183369294 /nfs/dbraw/zinc/36/92/94/183369294.db2.gz RWDJYHMGMOOTRK-UHFFFAOYSA-N 1 0 217.276 0.895 1 0 BCAFRO CC[C@@H](C(O)(O)CC)[C@@](C)(O)[NH+]1CCCC1 ZINC000086861230 385054813 /nfs/dbraw/zinc/05/48/13/385054813.db2.gz DXYMNZAOYLUQKR-GHMZBOCLSA-N 1 0 231.336 0.908 2 0 BCAFRO Nc1cc2cccc(N3CC[NH2+]CC3)c2oc1=O ZINC000000019902 132308286 /nfs/dbraw/zinc/30/82/86/132308286.db2.gz AHWHLBJKIFHNIV-UHFFFAOYSA-N 1 0 245.282 0.785 1 0 investigational BCAFRO Cc1cn2ccnc2c(N2CC[NH2+]CC2)n1 ZINC000011422382 132319548 /nfs/dbraw/zinc/31/95/48/132319548.db2.gz IRBSSAXKBQBWNC-UHFFFAOYSA-N 1 0 217.276 0.447 1 0 BCAFRO Cc1cnc2c(N3CC[NH2+]CC3)ncc(C)n12 ZINC000013728028 132322311 /nfs/dbraw/zinc/32/23/11/132322311.db2.gz VCAVAXNTYZNRBR-UHFFFAOYSA-N 1 0 231.303 0.756 1 0 BCAFRO Clc1ccc(N2CC[C@H]3C[NH2+][C@H]3C2)nn1 ZINC000035080272 132337588 /nfs/dbraw/zinc/33/75/88/132337588.db2.gz SCEWNIGESQCCGF-YUMQZZPRSA-N 1 0 224.695 0.928 1 0 BCAFRO NC1([NH3+])C=CC(I)=CC1 ZINC000205436864 398001030 /nfs/dbraw/zinc/00/10/30/398001030.db2.gz UAQJHNWRLLZTNH-UHFFFAOYSA-N 1 0 236.056 0.879 2 0 BCAFRO C[N@@H+]1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2 ZINC000103243621 173189371 /nfs/dbraw/zinc/18/93/71/173189371.db2.gz ONDDMIQCYQALKD-AXFHLTTASA-N 1 0 208.305 0.949 1 0 BCAFRO CN1O[C@]2(CC1=O)C[C@H]1CC[C@@H](C2)[N@H+]1C ZINC000103043629 173204690 /nfs/dbraw/zinc/20/46/90/173204690.db2.gz JBPSRSHFXZHOLX-DOFRTFSJSA-N 1 0 210.277 0.776 1 0 BCAFRO COC1(OC)[C@@H]2C=C[C@H]1[C@H]([C@](C)([NH3+])CO)C2 ZINC000034172473 174010268 /nfs/dbraw/zinc/01/02/68/174010268.db2.gz JYSJAEKVNNAEAN-LMLFDSFASA-N 1 0 227.304 0.507 1 0 BCAFRO CC(C)C(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000069487501 574416111 /nfs/dbraw/zinc/41/61/11/574416111.db2.gz QEPHALCKGLOMDC-QMMMGPOBSA-N 1 0 245.323 0.500 1 0 endogenous,in-vitro BCAFRO COC[C@H]1C[NH2+]CCN1c1ccc2n[nH]cc2c1 ZINC000053298085 536593504 /nfs/dbraw/zinc/59/35/04/536593504.db2.gz XRHNNEJZJBTDKD-GFCCVEGCSA-N 1 0 246.314 0.988 1 0 BCAFRO O=C1C=C2C[C@H](O)[C@@H]3C[C@@]2(O1)[C@@H]1CCCC[N@@H+]31 ZINC000070450872 560049119 /nfs/dbraw/zinc/04/91/19/560049119.db2.gz OHLFUILALUNTGR-ZPFDUUQYSA-N 1 0 235.283 0.600 1 0 biogenic,in-vitro BCAFRO C/C=C(\C)C(=O)OC[C@@H]1[C@@H](O)C[N@@H+]2CCC[C@H]12 ZINC000085511906 560073759 /nfs/dbraw/zinc/07/37/59/560073759.db2.gz LVZCTOQMFLAKLI-ZZIPRTSTSA-N 1 0 239.315 0.951 1 0 biogenic,in-vitro BCAFRO C/C=C(/C)C(=O)O[C@@H]1C[N@@H+]2CCC[C@@H]2[C@@H]1CO ZINC000014455358 571709154 /nfs/dbraw/zinc/70/91/54/571709154.db2.gz HQARVRYBUBTANR-FZJWOPFUSA-N 1 0 239.315 0.951 1 0 endogenous,in-man BCAFRO CCCCCC[NH2+][C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000027098087 168670050 /nfs/dbraw/zinc/67/00/50/168670050.db2.gz NBKWLHXOEANVKP-KIJLLGNVSA-N 1 0 245.363 0.647 1 0 BCAFRO CC(=O)O[C@H]1[C@@H](Cc2ccc(C)cc2)[NH2+]C[C@@H]1O ZINC000027524486 187764642 /nfs/dbraw/zinc/76/46/42/187764642.db2.gz WIURSNMJWPVDNV-RDBSUJKOSA-N 1 0 249.310 0.802 1 0 BCAFRO CN(C)c1noc(C2=CCC[N@H+](C)C2)n1 ZINC000013820920 188460221 /nfs/dbraw/zinc/46/02/21/188460221.db2.gz XTWHNBDGPCTEFD-UHFFFAOYSA-N 1 0 208.265 0.855 1 0 BCAFRO [NH2+]=C(NCCO)Nc1ccc2c(c1)OCO2 ZINC000169325194 181198664 /nfs/dbraw/zinc/19/86/64/181198664.db2.gz CAXJPQWTFOEOLH-UHFFFAOYSA-N 1 0 223.232 0.344 1 0 BCAFRO NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccc(F)cc12 ZINC000059206602 181264301 /nfs/dbraw/zinc/26/43/01/181264301.db2.gz AUPFIPWHFGWJCT-VIFPVBQESA-N 1 0 221.235 0.662 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@@H](OCc2cccnc2)N1 ZINC000027561890 181340609 /nfs/dbraw/zinc/34/06/09/181340609.db2.gz SJOIWVDGYXOEFD-SNVBAGLBSA-N 1 0 244.258 0.570 1 0 BCAFRO c1ccc2c(c1)=NCC=2[C@@H]1CCCC[NH2+]1 ZINC000095079235 368337025 /nfs/dbraw/zinc/33/70/25/368337025.db2.gz SPZSCZOESHLBLQ-ZDUSSCGKSA-N 1 0 200.285 0.613 2 0 BCAFRO CCCCN1C(=O)C(=O)NC[C@@H]1CCCC[NH3+] ZINC000012726845 168825057 /nfs/dbraw/zinc/82/50/57/168825057.db2.gz JVCBLZICUNMBAW-JTQLQIEISA-N 1 0 241.335 0.243 3 0 BCAFRO O[C@@H]1[C@@H](CCNc2ccccc2)[NH2+]C[C@@H]1O ZINC000013530514 183244955 /nfs/dbraw/zinc/24/49/55/183244955.db2.gz HAOLJUHRPKTQFK-GRYCIOLGSA-N 1 0 222.288 0.182 1 0 BCAFRO CCC[NH+](CCC)[C@@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O ZINC000028473407 169150215 /nfs/dbraw/zinc/15/02/15/169150215.db2.gz XWDNYDMLSMQFJE-WRWGMCAJSA-N 1 0 229.320 0.130 1 0 BCAFRO c1cc2c3c(c1)O[C@H](C1=[NH+]CCN1)CN3CC2 ZINC000013518958 183373687 /nfs/dbraw/zinc/37/36/87/183373687.db2.gz CRDZGGCGDUSBFI-NSHDSACASA-N 1 0 229.283 0.812 1 0 BCAFRO Cc1nc2ncnc(N3CCC([NH3+])CC3)c2[nH]1 ZINC000029051080 132334328 /nfs/dbraw/zinc/33/43/28/132334328.db2.gz VNNDRKUYJKCTAU-UHFFFAOYSA-N 1 0 232.291 0.589 1 0 BCAFRO CCOC(=O)COC(=O)C1=CC[NH2+]CC1 ZINC000095539908 170228043 /nfs/dbraw/zinc/22/80/43/170228043.db2.gz SFHUJZZSEBCMQD-UHFFFAOYSA-N 1 0 213.233 0.012 1 0 BCAFRO CN(C)c1noc([C@H]2C[NH+]3CCC2CC3)n1 ZINC000040466666 172592192 /nfs/dbraw/zinc/59/21/92/172592192.db2.gz VCFKLODMDFHOCW-VIFPVBQESA-N 1 0 222.292 0.945 1 0 BCAFRO C[N@@H+]1CCc2nc(CO)c(CO)cc2C1 ZINC000007991996 173174693 /nfs/dbraw/zinc/17/46/93/173174693.db2.gz WRONOWOPUONGII-UHFFFAOYSA-N 1 0 208.261 0.054 1 0 BCAFRO C[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1 ZINC000000009404 173387779 /nfs/dbraw/zinc/38/77/79/173387779.db2.gz NKWBMPSIBZQQFI-UHFFFAOYSA-N 1 0 246.313 0.861 1 0 BCAFRO C[NH2+][C@@H]1CCN(c2cc(Cl)nc(N)n2)C1 ZINC000169309625 173436753 /nfs/dbraw/zinc/43/67/53/173436753.db2.gz CABLMXPICRUENA-ZCFIWIBFSA-N 1 0 227.699 0.510 1 0 BCAFRO C[C@H](c1cccc(C(N)=[NH2+])n1)C1OCCO1 ZINC000026272388 177035918 /nfs/dbraw/zinc/03/59/18/177035918.db2.gz TZPKYHIINBXJOW-SSDOTTSWSA-N 1 0 221.260 0.842 1 0 BCAFRO C[N@@H+]1C[C@H](CO)C[C@H](c2cccc(=O)[nH]2)C1 ZINC000038321748 560086273 /nfs/dbraw/zinc/08/62/73/560086273.db2.gz CUHBAHMWNDOHGZ-ZJUUUORDSA-N 1 0 222.288 0.403 1 0 biogenic,in-vitro BCAFRO CCCCCC[NH2+][C@@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000036323494 581096758 /nfs/dbraw/zinc/09/67/58/581096758.db2.gz NBKWLHXOEANVKP-LBELIVKGSA-N 1 0 245.363 0.647 1 0 BCAFRO CCCCCC[NH2+][C@@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000027098073 581096863 /nfs/dbraw/zinc/09/68/63/581096863.db2.gz NBKWLHXOEANVKP-SYLRKERUSA-N 1 0 245.363 0.647 1 0 BCAFRO CCCC(=O)OCOC(=O)C1=CC[NH2+]CC1 ZINC000026733436 168570354 /nfs/dbraw/zinc/57/03/54/168570354.db2.gz KTTYCCHHKLNNMY-UHFFFAOYSA-N 1 0 227.260 0.750 1 0 BCAFRO CCCCCCSC[C@H]1[NH2+][C@H](O)[C@H](O)[C@@H]1O ZINC000072114457 168672953 /nfs/dbraw/zinc/67/29/53/168672953.db2.gz UCMKAWHOZFFTMF-GWOFURMSSA-N 1 0 249.376 0.312 1 0 BCAFRO CC(=O)O[C@H]1COC2(C1)CC[NH+](C)CC2 ZINC000013741189 188460311 /nfs/dbraw/zinc/46/03/11/188460311.db2.gz LXFNRPNHRMCSOS-SNVBAGLBSA-N 1 0 213.277 0.803 1 0 BCAFRO NC(=[NH2+])N1CCN2CCc3cccc(c32)C1 ZINC000169316396 181188052 /nfs/dbraw/zinc/18/80/52/181188052.db2.gz ZYDYUWLRDAHZKS-UHFFFAOYSA-N 1 0 216.288 0.758 1 0 BCAFRO NC(=[NH2+])c1cnc(OC2CCCC2)nc1N ZINC000084653640 181197148 /nfs/dbraw/zinc/19/71/48/181197148.db2.gz ZLHLBWXTAKXJSI-UHFFFAOYSA-N 1 0 221.264 0.664 1 0 BCAFRO [NH2+]=C1NC=N[C@@H]2C1=CNN2CCc1ccccc1 ZINC000049933161 181339429 /nfs/dbraw/zinc/33/94/29/181339429.db2.gz OEQDOGWOKIILDM-AAEUAGOBSA-N 1 0 241.298 0.872 1 0 BCAFRO [NH2+]=C1Nc2nc[nH]c2[C@H](OCc2ccco2)N1 ZINC000027561643 181340667 /nfs/dbraw/zinc/34/06/67/181340667.db2.gz HLVHUCGYBMBUCR-VIFPVBQESA-N 1 0 233.231 0.768 1 0 BCAFRO c1ccc2c(c1)=NCC=2[C@H]1CCCC[NH2+]1 ZINC000095079236 368336674 /nfs/dbraw/zinc/33/66/74/368336674.db2.gz SPZSCZOESHLBLQ-CYBMUJFWSA-N 1 0 200.285 0.613 2 0 BCAFRO Nc1ncnc2c1[N+](=O)C(c1ccccc1)C2=O ZINC000038351523 181809951 /nfs/dbraw/zinc/80/99/51/181809951.db2.gz MLHCILIBEKIYDW-UHFFFAOYSA-N 1 0 240.222 0.886 1 0 BCAFRO OC[C@H]1O[C@H](n2ccc3c[nH+]ccc32)C[C@@H]1O ZINC000017193977 183157253 /nfs/dbraw/zinc/15/72/53/183157253.db2.gz YEWRIVWHPQXYGF-TUAOUCFPSA-N 1 0 234.255 0.677 1 0 BCAFRO CCC[NH+](CCC)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028473404 169152579 /nfs/dbraw/zinc/15/25/79/169152579.db2.gz XWDNYDMLSMQFJE-IRCOFANPSA-N 1 0 229.320 0.130 1 0 BCAFRO c1nc2n(n1)C[C@@H]([NH2+]CCc1ccccn1)CC2 ZINC000072267459 183394639 /nfs/dbraw/zinc/39/46/39/183394639.db2.gz BIXLLSXBUHEWDM-LBPRGKRZSA-N 1 0 243.314 0.820 1 0 BCAFRO COc1ccc2c(c1)N(C)C[C@@H](C1=[NH+]CCN1)O2 ZINC000013518767 132322055 /nfs/dbraw/zinc/32/20/55/132322055.db2.gz TZTTVGMGHGDZRY-LBPRGKRZSA-N 1 0 247.298 0.894 1 0 BCAFRO C[NH+]1CCN(c2nccc(-n3ccnc3)n2)CC1 ZINC000013808365 132322473 /nfs/dbraw/zinc/32/24/73/132322473.db2.gz SJXASEQOEUUBFT-UHFFFAOYSA-N 1 0 244.302 0.414 1 0 BCAFRO CCC(=O)OCOC(=O)C1=CC[NH2+]CC1 ZINC000026740560 168250430 /nfs/dbraw/zinc/25/04/30/168250430.db2.gz QFPHZWKUUXPCHL-UHFFFAOYSA-N 1 0 213.233 0.360 1 0 BCAFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@@]1(CC(CO)=NO1)C2 ZINC000103040807 173206396 /nfs/dbraw/zinc/20/63/96/173206396.db2.gz MTLBRADWMRBWRX-JGPRNRPPSA-N 1 0 210.277 0.750 1 0 BCAFRO CNC(=[NH2+])Nc1ccccc1C[C@@H]([NH3+])C(=O)[O-] ZINC000013906212 173211258 /nfs/dbraw/zinc/21/12/58/173211258.db2.gz DTVHKIMEQFHCIA-MRVPVSSYSA-N 1 0 236.275 0.207 1 0 BCAFRO CC(C)[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388839 574418397 /nfs/dbraw/zinc/41/83/97/574418397.db2.gz VFOAJYFWBPRYJC-SECBINFHSA-N 1 0 245.323 0.500 1 0 endogenous,in-vitro BCAFRO CC(C)[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388843 574418411 /nfs/dbraw/zinc/41/84/11/574418411.db2.gz VFOAJYFWBPRYJC-VIFPVBQESA-N 1 0 245.323 0.500 1 0 endogenous,in-vitro BCAFRO Cc1cccc2c1C[C@@H]1C[NH2+]CCN1C2=O ZINC000096908047 179218054 /nfs/dbraw/zinc/21/80/54/179218054.db2.gz PIDNBCLTDPVQNH-SNVBAGLBSA-N 1 0 216.284 0.965 1 0 BCAFRO C[n+]1cccc(-c2nccc3nc(N)nn32)c1 ZINC000028241547 187764968 /nfs/dbraw/zinc/76/49/68/187764968.db2.gz DQYLTETWNVOCRS-UHFFFAOYSA-N 1 0 227.251 0.198 1 0 BCAFRO Nc1nc2nc[nH]c2c(OC[C@@H]2CCC[NH2+]C2)n1 ZINC000013475174 181788526 /nfs/dbraw/zinc/78/85/26/181788526.db2.gz NUEDRWZNGACGMB-SSDOTTSWSA-N 1 0 248.290 0.314 1 0 BCAFRO O=C(N1CCCC1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103243602 182079741 /nfs/dbraw/zinc/07/97/41/182079741.db2.gz UPSLIVIDGRNKID-PHIMTYICSA-N 1 0 223.320 0.744 1 0 BCAFRO O=C(c1ccncc1)N1C[C@@H]2C[NH2+][C@@H](C2)C1 ZINC000095576495 182689877 /nfs/dbraw/zinc/68/98/77/182689877.db2.gz SXXVFTHHNPFWFL-ONGXEEELSA-N 1 0 217.272 0.516 1 0 BCAFRO OCCNC1=[NH+]CCN1OCc1ccccc1 ZINC000013539022 183077738 /nfs/dbraw/zinc/07/77/38/183077738.db2.gz AAZWZXWZDRRCKO-UHFFFAOYSA-N 1 0 235.287 0.372 1 0 BCAFRO Oc1cccc2c1OC[C@H](C1=[NH+]CCN1)O2 ZINC000027895470 183297573 /nfs/dbraw/zinc/29/75/73/183297573.db2.gz HFZOOIVMEANEBM-SECBINFHSA-N 1 0 220.228 0.534 1 0 BCAFRO CCC[NH2+][C@H]1CCn2ncc(C(=O)OC)c2C1 ZINC000013672672 169292513 /nfs/dbraw/zinc/29/25/13/169292513.db2.gz YTVZWXSONDLPSZ-VIFPVBQESA-N 1 0 237.303 0.984 1 0 BCAFRO CN1C[C@@H](C2=[NH+]CCN2)Oc2ccc(CO)cc21 ZINC000013518798 132322119 /nfs/dbraw/zinc/32/21/19/132322119.db2.gz NHUFNBSQNJEASQ-LBPRGKRZSA-N 1 0 247.298 0.378 1 0 BCAFRO Clc1ccc(N2CC[C@@H]3C[NH2+][C@@H]3C2)nn1 ZINC000035080316 132337580 /nfs/dbraw/zinc/33/75/80/132337580.db2.gz SCEWNIGESQCCGF-HTQZYQBOSA-N 1 0 224.695 0.928 1 0 BCAFRO Cc1ccc2c(c1)N1CC[NH2+]CC[C@@H]1NC2=O ZINC000045339406 132354683 /nfs/dbraw/zinc/35/46/83/132354683.db2.gz ZNXTUFJZAOLJDS-GFCCVEGCSA-N 1 0 231.299 0.864 1 0 BCAFRO COc1cccc2c1OC[C@@H](C1=[NH+]CCN1)O2 ZINC000027900289 175305123 /nfs/dbraw/zinc/30/51/23/175305123.db2.gz RCSJODGTLFJSDV-JTQLQIEISA-N 1 0 234.255 0.837 1 0 BCAFRO C[C@@H](Oc1cccn2ncnc12)C1=[NH+]CCN1 ZINC000027713569 176006419 /nfs/dbraw/zinc/00/64/19/176006419.db2.gz BESOKFXDLLERIJ-MRVPVSSYSA-N 1 0 231.259 0.498 1 0 BCAFRO Cc1c(O)[n+](CC2CC2)c2n(c1=O)CCS2 ZINC000028755213 176044484 /nfs/dbraw/zinc/04/44/84/176044484.db2.gz ZBYLXKXESKYZIO-SSDOTTSWSA-N 1 0 239.320 0.517 1 0 BCAFRO CCCCCC[NH2+][C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000027098081 581096822 /nfs/dbraw/zinc/09/68/22/581096822.db2.gz NBKWLHXOEANVKP-ZOLYEBIHSA-N 1 0 245.363 0.647 1 0 BCAFRO CCCCCC[NH2+][C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000261141005 581096895 /nfs/dbraw/zinc/09/68/95/581096895.db2.gz NBKWLHXOEANVKP-FPYNETTCSA-N 1 0 245.363 0.647 1 0 BCAFRO [NH2+]=C(NO)NC[C@H]1COC2(CCCCC2)O1 ZINC000026402850 181199937 /nfs/dbraw/zinc/19/99/37/181199937.db2.gz LTEBGXRFSARGHV-QMMMGPOBSA-N 1 0 229.280 0.565 1 0 BCAFRO NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccc(F)cc12 ZINC000059206603 181276745 /nfs/dbraw/zinc/27/67/45/181276745.db2.gz AUPFIPWHFGWJCT-SECBINFHSA-N 1 0 221.235 0.662 1 0 BCAFRO NC(=O)c1ccc(OC/C(F)=C\C[NH3+])cc1 ZINC000084654873 181324576 /nfs/dbraw/zinc/32/45/76/181324576.db2.gz YVXSKOJVHAUISZ-WEVVVXLNSA-N 1 0 224.235 0.976 1 0 BCAFRO NC1=CC(=[NH2+])N[C@@H]2SC(c3ccccc3)=NN12 ZINC000082152329 181338552 /nfs/dbraw/zinc/33/85/52/181338552.db2.gz QFUIRIHSWCWKLL-NSHDSACASA-N 1 0 245.311 0.852 1 0 BCAFRO [NH2+]=C1NC=N[C@H]2C1=CNN2CCc1ccccc1 ZINC000169350012 181338694 /nfs/dbraw/zinc/33/86/94/181338694.db2.gz OEQDOGWOKIILDM-DGCLKSJQSA-N 1 0 241.298 0.872 1 0 BCAFRO [NH2+]=C1N=CNC2=N[C@H](c3ccc(Cl)cc3)NN21 ZINC000034446202 181339654 /nfs/dbraw/zinc/33/96/54/181339654.db2.gz FZPHKECYCDNIIP-QMMMGPOBSA-N 1 0 248.677 0.871 1 0 BCAFRO [NH3+]CC(=O)Nc1cc(-c2ccncc2)c[nH]c1=O ZINC000084687550 181355671 /nfs/dbraw/zinc/35/56/71/181355671.db2.gz SQQOYUCRGKOEFN-UHFFFAOYSA-N 1 0 244.254 0.334 1 0 BCAFRO [NH3+]CC1(Cc2n[n-]c(=O)o2)CCCCC1 ZINC000029041570 181359926 /nfs/dbraw/zinc/35/99/26/181359926.db2.gz ODLKHKHSZJJPRL-UHFFFAOYSA-N 1 0 211.265 0.815 1 0 BCAFRO C[C@H](O)[C@H]1CC[N@H+](C)C(C)(C)[C@@]1(C)O ZINC000116070235 368343679 /nfs/dbraw/zinc/34/36/79/368343679.db2.gz YTPMHNHCLUSKTM-NGZCFLSTSA-N 1 0 201.310 0.849 2 0 BCAFRO O[C@H]1C[NH2+][C@H](CCNc2ccccc2)[C@@H]1O ZINC000026500913 183245231 /nfs/dbraw/zinc/24/52/31/183245231.db2.gz HAOLJUHRPKTQFK-WOPDTQHZSA-N 1 0 222.288 0.182 1 0 BCAFRO O[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C[NH+]1CCOCC1 ZINC000017355203 183249198 /nfs/dbraw/zinc/24/91/98/183249198.db2.gz WMLRXFPCBUMHRA-USZNOCQGSA-N 1 0 211.305 0.726 1 0 BCAFRO CN1c2ccccc2O[C@](C)(C2=[NH+]CCN2)C1=O ZINC000013806018 132322451 /nfs/dbraw/zinc/32/24/51/132322451.db2.gz MORACZYBZBHBFR-CYBMUJFWSA-N 1 0 245.282 0.802 1 0 BCAFRO N=C1NC(=[NH2+])NCN1c1ccc(F)c(Cl)c1 ZINC000028128610 132333968 /nfs/dbraw/zinc/33/39/68/132333968.db2.gz HVSPMWWSBHRICG-UHFFFAOYSA-N 1 0 241.657 0.886 1 0 BCAFRO Cc1cccc2c1C(=O)N[C@H]1CC[NH2+]CCN21 ZINC000045338747 132354630 /nfs/dbraw/zinc/35/46/30/132354630.db2.gz IDTOIAGIXRXDMI-LLVKDONJSA-N 1 0 231.299 0.864 1 0 BCAFRO CC(C)NOC[C@H](O)C[NH2+]C(C)(C)C ZINC000027705279 167122643 /nfs/dbraw/zinc/12/26/43/167122643.db2.gz OVHQHBOOSRWWJG-SECBINFHSA-N 1 0 204.314 0.665 1 0 BCAFRO CC1(c2nc3c(cccc3C(N)=O)[nH]2)C[NH2+]C1 ZINC000040973154 168073860 /nfs/dbraw/zinc/07/38/60/168073860.db2.gz PRYWBWSMHQZWSL-UHFFFAOYSA-N 1 0 230.271 0.523 1 0 BCAFRO C[N@@H+]1CCCN(c2nc(N)nc3[nH]ccc32)CC1 ZINC000095597777 173019694 /nfs/dbraw/zinc/01/96/94/173019694.db2.gz SUCQRXUPCXTVSO-UHFFFAOYSA-N 1 0 246.318 0.682 1 0 BCAFRO CN1C[C@@H](CCC[NH3+])Oc2ncccc2C1=O ZINC000026278271 173182829 /nfs/dbraw/zinc/18/28/29/173182829.db2.gz YWNFNHUTYHWVRS-SECBINFHSA-N 1 0 235.287 0.654 1 0 BCAFRO CN1c2nccc[n+]2C[C@@]1(O)c1ccc(F)cc1 ZINC000072106416 173208640 /nfs/dbraw/zinc/20/86/40/173208640.db2.gz DTPXFPQJMGRSJX-CYBMUJFWSA-N 1 0 246.265 0.803 1 0 BCAFRO CNC(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C ZINC000028347618 173296461 /nfs/dbraw/zinc/29/64/61/173296461.db2.gz YSVSKYIRKWJVNF-NSHDSACASA-N 1 0 222.288 0.625 1 0 BCAFRO COC1=N[C@@](C)(Cl)CC=C1NC1=[NH+]CCN1 ZINC000103274254 174014771 /nfs/dbraw/zinc/01/47/71/174014771.db2.gz AQMRXKMJHQAHSM-SNVBAGLBSA-N 1 0 242.710 0.823 1 0 BCAFRO C[C@H]1C[C@H](O)N(CC[NH+]2CCCC2)C(=S)N1 ZINC000103200671 177374880 /nfs/dbraw/zinc/37/48/80/177374880.db2.gz SZDLUXOKTJTNCV-UWVGGRQHSA-N 1 0 243.376 0.369 1 0 BCAFRO C/C=C(/C)C(=O)O[C@@H]1CC[N@@H+]2CC=C(CO)[C@H]12 ZINC000000899188 560179373 /nfs/dbraw/zinc/17/93/73/560179373.db2.gz TYGYPIIOOQNWBU-BTRLNGJCSA-N 1 0 237.299 0.871 1 0 biogenic,in-vitro BCAFRO CCCCCC[NH2+][C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@H]1O ZINC000261141010 581096775 /nfs/dbraw/zinc/09/67/75/581096775.db2.gz NBKWLHXOEANVKP-PPCPHDFISA-N 1 0 245.363 0.647 1 0 BCAFRO [NH3+]CCc1c[nH]c2ccc3c(c12)CCNC3=O ZINC000043025351 581100550 /nfs/dbraw/zinc/10/05/50/581100550.db2.gz AFJVHLMQYGQCRU-UHFFFAOYSA-N 1 0 229.283 0.955 1 0 BCAFRO