smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(OCCn2ccnc2)cc1 ZINC000029218590 343137284 /nfs/dbraw/zinc/13/72/84/343137284.db2.gz AFRDTKWHTKFULR-UHFFFAOYSA-N 1 0 203.245 1.544 50 10 BDCARO Oc1ccccc1C[NH+]1CCC(O)CC1 ZINC000016662932 183301317 /nfs/dbraw/zinc/30/13/17/183301317.db2.gz WCWYOUXUAODHQY-UHFFFAOYSA-N 1 0 207.273 1.349 50 10 BDCARO [NH3+]Cc1cc(Br)ccc1O ZINC000001871326 383939410 /nfs/dbraw/zinc/93/94/10/383939410.db2.gz HGJUESRQRPWOTN-UHFFFAOYSA-N 1 0 202.051 1.613 50 10 BDCARO CN(C)c1ccc(CN(C)CC[NH+](C)C)cc1 ZINC000019362301 388739556 /nfs/dbraw/zinc/73/95/56/388739556.db2.gz CQLNDPSCRUUGLF-UHFFFAOYSA-N 1 0 235.375 1.746 50 10 BDCARO COc1cccc(C[NH+]2CCN(C)CC2)c1O ZINC000019359755 175259223 /nfs/dbraw/zinc/25/92/23/175259223.db2.gz NYTXUTWIFKJTSG-UHFFFAOYSA-N 1 0 236.315 1.148 50 10 BDCARO COc1ccc(C[NH+]2CCC(O)CC2)c(O)c1 ZINC000004988569 635177366 /nfs/dbraw/zinc/17/73/66/635177366.db2.gz JCZGPEPLMRLJFL-UHFFFAOYSA-N 1 0 237.299 1.358 50 10 BDCARO N#[N+]N=C1Nc2ccccc2N2NNN=C12 ZINC000003887190 187299218 /nfs/dbraw/zinc/29/92/18/187299218.db2.gz SRFNCMVPKIRNKA-UHFFFAOYSA-N 1 0 214.192 1.183 50 10 BDCARO Oc1ccccc1C[NH2+]C[C@@H]1CCCO1 ZINC000000819558 183303198 /nfs/dbraw/zinc/30/31/98/183303198.db2.gz XCYNNUVNWMBQHV-NSHDSACASA-N 1 0 207.273 1.661 50 10 BDCARO CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000000056653 167110691 /nfs/dbraw/zinc/11/06/91/167110691.db2.gz JWZZKOKVBUJMES-LLVKDONJSA-N 1 0 211.261 1.129 50 10 biogenic,fda BDCARO CN(C)c1ccc([C@H](C[NH3+])N2CCCC2)cc1 ZINC000032497026 343236115 /nfs/dbraw/zinc/23/61/15/343236115.db2.gz OMAOMESBLDANMZ-AWEZNQCLSA-N 1 0 233.359 1.848 50 10 BDCARO CC(C)[C@@H]1CNCC[N@@H+]1Cc1ccccc1O ZINC000072233405 344519252 /nfs/dbraw/zinc/51/92/52/344519252.db2.gz PTRADNMFWMJWBG-ZDUSSCGKSA-N 1 0 234.343 1.822 50 10 BDCARO CC[NH+](CC)CC(=O)Nc1ccc(N)cc1 ZINC000008703588 346681911 /nfs/dbraw/zinc/68/19/11/346681911.db2.gz GVHLGRUOHQCCLA-UHFFFAOYSA-N 1 0 221.304 1.549 50 10 BDCARO NC(=O)C1CC[NH+](CCc2ccc(N)cc2)CC1 ZINC000035677196 181216666 /nfs/dbraw/zinc/21/66/66/181216666.db2.gz MQCSPKJZWPNXBH-UHFFFAOYSA-N 1 0 247.342 1.009 50 10 BDCARO C[C@@H]([NH3+])c1ccc(N2CCOCC2)c(F)c1 ZINC000019871967 132328209 /nfs/dbraw/zinc/32/82/09/132328209.db2.gz JDSRROMWZKAWMB-SECBINFHSA-N 1 0 224.279 1.682 50 10 BDCARO COCCOc1ccc(N2CC[NH2+]CC2)cc1 ZINC000035650783 132338879 /nfs/dbraw/zinc/33/88/79/132338879.db2.gz NTVPCGYHMHFTNW-UHFFFAOYSA-N 1 0 236.315 1.121 50 10 BDCARO CCOC(=O)C1=Nc2ccccc2C1[N+]#N ZINC000004762843 170192422 /nfs/dbraw/zinc/19/24/22/170192422.db2.gz HHXBUEDUJDFQEA-UHFFFAOYSA-N 1 0 215.212 1.355 50 10 BDCARO CN(C)c1ccc([C@H](C[NH3+])N2CCOCC2)cc1 ZINC000019201661 172560513 /nfs/dbraw/zinc/56/05/13/172560513.db2.gz SBMPCTJRUNJPHO-AWEZNQCLSA-N 1 0 249.358 1.085 50 10 BDCARO CN1CCC[N@H+](Cc2ccccc2O)CC1 ZINC000019823775 173017786 /nfs/dbraw/zinc/01/77/86/173017786.db2.gz FYBRWIJNOARTBV-UHFFFAOYSA-N 1 0 220.316 1.530 50 10 BDCARO COc1ccc(N2CCN(CCC[NH3+])CC2)cc1 ZINC000002842154 536695889 /nfs/dbraw/zinc/69/58/89/536695889.db2.gz VHYFECUKHCCEAK-UHFFFAOYSA-N 1 0 249.358 1.166 50 10 BDCARO CC[C@H]1C(=O)NCC[N@H+]1Cc1c(C)cccc1O ZINC000585117372 961858480 /nfs/dbraw/zinc/85/84/80/961858480.db2.gz ZRRCKQOBFCCWDS-LBPRGKRZSA-N 1 0 248.326 1.411 50 10 BDCARO Nc1ccc(NC(=O)C[NH+]2CCCC2)cc1 ZINC000008703590 342802999 /nfs/dbraw/zinc/80/29/99/342802999.db2.gz XOUXKZYAZIUGDV-UHFFFAOYSA-N 1 0 219.288 1.303 50 10 BDCARO [NH3+]Cc1cc(F)c(N2CCOCC2)c(F)c1 ZINC000062708968 343744401 /nfs/dbraw/zinc/74/44/01/343744401.db2.gz XZVHIFLULLZICN-UHFFFAOYSA-N 1 0 228.242 1.260 50 10 BDCARO C[S@](=O)CC[NH2+]Cc1ccc2c(c1)CCO2 ZINC000072286929 385003548 /nfs/dbraw/zinc/00/35/48/385003548.db2.gz XROBFRHCVBNVKW-MRXNPFEDSA-N 1 0 239.340 1.090 50 10 BDCARO C[C@@H]1CN(c2ccc(N)cc2)CC[N@@H+]1C ZINC000056979818 132365600 /nfs/dbraw/zinc/36/56/00/132365600.db2.gz OCGBBJFKEQEASN-SNVBAGLBSA-N 1 0 205.305 1.409 50 10 BDCARO COc1ccc(N2CC[C@@H](C[NH3+])C2)cc1 ZINC000011891665 175139835 /nfs/dbraw/zinc/13/98/35/175139835.db2.gz NKHWOJQUGQNVGN-JTQLQIEISA-N 1 0 206.289 1.480 50 10 BDCARO C[C@@H]1CC[N@H+](CCOc2ccc(N)cc2)C1 ZINC000040716928 176170315 /nfs/dbraw/zinc/17/03/15/176170315.db2.gz YLHBEZCQRXWMKK-LLVKDONJSA-N 1 0 220.316 1.989 50 10 BDCARO C[C@@H]1C[NH+](Cc2ccc(N)cc2)C[C@@H](C)O1 ZINC000019798427 176304682 /nfs/dbraw/zinc/30/46/82/176304682.db2.gz BRINXNYVAZTPDR-GHMZBOCLSA-N 1 0 220.316 1.878 50 10 BDCARO CN1CCC([NH2+]Cc2ccc(N)cc2)CC1 ZINC000036075382 343308370 /nfs/dbraw/zinc/30/83/70/343308370.db2.gz FBNBJZUWDITPBS-UHFFFAOYSA-N 1 0 219.332 1.453 50 10 BDCARO CC(=O)Nc1ccc(O)c(C[NH+](C)C)c1 ZINC000001760444 187301664 /nfs/dbraw/zinc/30/16/64/187301664.db2.gz IUVBAHXLBOTWMB-UHFFFAOYSA-N 1 0 208.261 1.412 50 10 BDCARO CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)C[N+]#N ZINC000071790986 384179810 /nfs/dbraw/zinc/17/98/10/384179810.db2.gz FADVKNFSLDTPFW-MRVPVSSYSA-N 1 0 239.275 1.256 50 10 BDCARO CCN(CC)c1ccc(C[NH2+]CCC(N)=O)cc1 ZINC000019736880 384535555 /nfs/dbraw/zinc/53/55/55/384535555.db2.gz WEBTUTGDUSYFRQ-UHFFFAOYSA-N 1 0 249.358 1.498 50 10 BDCARO C[N@@H+]1CCCN(c2ccc(N)cc2)CC1 ZINC000012370641 173019659 /nfs/dbraw/zinc/01/96/59/173019659.db2.gz FMLOSYIZNDLWOM-UHFFFAOYSA-N 1 0 205.305 1.411 50 10 BDCARO CN1CC[NH+](Cc2ccc(N)cc2)CC1 ZINC000019702804 173087811 /nfs/dbraw/zinc/08/78/11/173087811.db2.gz NIXCVBFXLJWUTC-UHFFFAOYSA-N 1 0 205.305 1.016 50 10 BDCARO COc1cccc([C@@H]2[NH2+]CCc3nc[nH]c32)c1O ZINC000065461172 175291036 /nfs/dbraw/zinc/29/10/36/175291036.db2.gz VUVZMLWRTUPTGS-NSHDSACASA-N 1 0 245.282 1.359 50 10 BDCARO COc1ccc(N2CC[NH+](C)CC2)c(N)c1 ZINC000045886093 536693124 /nfs/dbraw/zinc/69/31/24/536693124.db2.gz ABCXATWRVDOEFZ-UHFFFAOYSA-N 1 0 221.304 1.029 50 10 BDCARO [NH3+]C[C@@H]1CCN(c2ccc3c(c2)OCO3)C1 ZINC000011891732 181435140 /nfs/dbraw/zinc/43/51/40/181435140.db2.gz BPBONVUJEKXSET-VIFPVBQESA-N 1 0 220.272 1.200 50 10 BDCARO Oc1ccccc1C[N@H+]1CCC[C@H](O)C1 ZINC000008380209 183302105 /nfs/dbraw/zinc/30/21/05/183302105.db2.gz LUGQSRBKZKVHGU-NSHDSACASA-N 1 0 207.273 1.349 50 10 BDCARO C[NH+](C)[C@H]1CCCN(c2ccc(N)cc2)C1 ZINC000066054555 132390447 /nfs/dbraw/zinc/39/04/47/132390447.db2.gz SQTUPDJOXRJLPO-ZDUSSCGKSA-N 1 0 219.332 1.799 50 10 BDCARO CN1CC[NH+](CCc2ccc(N)cc2)CC1 ZINC000019623913 173082887 /nfs/dbraw/zinc/08/28/87/173082887.db2.gz BKUWHZDNFSRARB-UHFFFAOYSA-N 1 0 219.332 1.059 50 10 BDCARO COc1cccc(C[N@H+](C)C[C@@H](C)O)c1O ZINC000130795118 175254610 /nfs/dbraw/zinc/25/46/10/175254610.db2.gz BQRGPMOIFGOLQC-SECBINFHSA-N 1 0 225.288 1.213 50 10 BDCARO C[C@@H](O)C[NH2+]Cc1ccc(N(C)C)cc1 ZINC000005551300 175981043 /nfs/dbraw/zinc/98/10/43/175981043.db2.gz LJODFMFPKSMPMP-SNVBAGLBSA-N 1 0 208.305 1.223 50 10 BDCARO COc1ccc(N2CC[NH2+]C[C@@H]2C)cc1 ZINC000004786978 536705915 /nfs/dbraw/zinc/70/59/15/536705915.db2.gz LSIROHVGZARUJC-JTQLQIEISA-N 1 0 206.289 1.493 50 10 BDCARO N[C@H](c1ccccc1O)[C@H]([NH3+])c1ccccc1O ZINC000037011480 343330662 /nfs/dbraw/zinc/33/06/62/343330662.db2.gz MRNPLGLZBUDMRE-ZIAGYGMSSA-N 1 0 244.294 1.798 50 10 BDCARO CN(C)c1ccc([C@H]2NCCCN2C)cc1 ZINC000019322850 371131091 /nfs/dbraw/zinc/13/10/91/371131091.db2.gz UVJCDXILFCXERS-ZDUSSCGKSA-N 1 0 219.332 1.676 50 10 BDCARO Oc1ccc(F)cc1C[NH2+]C[C@H]1CCCO1 ZINC000083353907 183275573 /nfs/dbraw/zinc/27/55/73/183275573.db2.gz MPOZDENTUAXJQX-LLVKDONJSA-N 1 0 225.263 1.800 50 10 BDCARO CC[C@@H](CO)[NH2+]Cc1ccc(N(C)C)cc1 ZINC000004856299 384085225 /nfs/dbraw/zinc/08/52/25/384085225.db2.gz VWAWBDLFVYIWOA-LBPRGKRZSA-N 1 0 222.332 1.613 50 10 BDCARO CC[C@H](CO)[NH2+]Cc1ccc(N(C)C)cc1 ZINC000004856301 384085649 /nfs/dbraw/zinc/08/56/49/384085649.db2.gz VWAWBDLFVYIWOA-GFCCVEGCSA-N 1 0 222.332 1.613 50 10 BDCARO [NH3+]Cc1ccc(Br)cc1O ZINC000082639036 384253775 /nfs/dbraw/zinc/25/37/75/384253775.db2.gz LDTJJRBVBKQOLQ-UHFFFAOYSA-N 1 0 202.051 1.613 50 10 BDCARO CN(C)c1ccc([C@H](C[NH3+])N(C)C)cc1 ZINC000095483748 384377738 /nfs/dbraw/zinc/37/77/38/384377738.db2.gz KNSVRRFVRFIBOZ-LBPRGKRZSA-N 1 0 207.321 1.314 50 10 BDCARO CN(C)CC[NH2+]Cc1cc(Cl)ccc1O ZINC000019823754 385315856 /nfs/dbraw/zinc/31/58/56/385315856.db2.gz JGGVOJGVZUEIKM-UHFFFAOYSA-N 1 0 228.723 1.697 50 10 BDCARO C[C@@H]1CN(c2ccc(C[NH3+])cc2F)C[C@H](C)O1 ZINC000020469587 132331696 /nfs/dbraw/zinc/33/16/96/132331696.db2.gz RQXUTJPPGWZYLD-AOOOYVTPSA-N 1 0 238.306 1.898 50 10 BDCARO COc1ccc(N2CC[NH+](C)CC2)cc1N ZINC000032013987 175139750 /nfs/dbraw/zinc/13/97/50/175139750.db2.gz SYEDMDVIKBUJET-UHFFFAOYSA-N 1 0 221.304 1.029 50 10 BDCARO Nc1ccc(OCC[NH+]2CCCC2)cc1 ZINC000004938422 342754682 /nfs/dbraw/zinc/75/46/82/342754682.db2.gz OTYZNDKWNPQQJP-UHFFFAOYSA-N 1 0 206.289 1.743 50 10 BDCARO Oc1cc2c(cc1O)[C@H](c1cccnc1)[NH2+]CC2 ZINC000019691271 183263409 /nfs/dbraw/zinc/26/34/09/183263409.db2.gz INWHESSIQOIMBL-AWEZNQCLSA-N 1 0 242.278 1.728 50 10 BDCARO CN(C)c1ccc([C@@H](C[NH3+])N(C)C)cc1 ZINC000095483747 384378188 /nfs/dbraw/zinc/37/81/88/384378188.db2.gz KNSVRRFVRFIBOZ-GFCCVEGCSA-N 1 0 207.321 1.314 50 10 BDCARO C[C@H]([NH3+])c1ccc(N2CCOCC2)cc1 ZINC000001304656 132313945 /nfs/dbraw/zinc/31/39/45/132313945.db2.gz NQOHGGYEBXCWJV-JTQLQIEISA-N 1 0 206.289 1.543 50 10 BDCARO C[C@H]([NH3+])c1ccc(N2CCN(C)CC2)c(F)c1 ZINC000019872020 132328393 /nfs/dbraw/zinc/32/83/93/132328393.db2.gz ADKKOBXDYXKTOY-JTQLQIEISA-N 1 0 237.322 1.597 50 10 BDCARO C[NH+](C)CCn1ccc2cc(N)ccc21 ZINC000036949981 172480322 /nfs/dbraw/zinc/48/03/22/172480322.db2.gz ICUAGVJSPXSOIN-UHFFFAOYSA-N 1 0 203.289 1.785 50 10 BDCARO Cc1cccc([C@H]2[NH2+]CCc3nc[nH]c32)c1O ZINC000065497687 179205517 /nfs/dbraw/zinc/20/55/17/179205517.db2.gz FHBLEQKPXVRERF-LLVKDONJSA-N 1 0 229.283 1.659 50 10 BDCARO Cc1ccc(O)c(C[NH+]2CCOCC2)c1 ZINC000034559610 350471227 /nfs/dbraw/zinc/47/12/27/350471227.db2.gz BCCOSFYPVNYOMF-UHFFFAOYSA-N 1 0 207.273 1.533 50 10 BDCARO C[C@]12CC(=O)N[C@H]1[NH2+][C@@H](c1ccccc1O)C2 ZINC000004108651 384042336 /nfs/dbraw/zinc/04/23/36/384042336.db2.gz CXOFBNWHNGDDJG-WQAKAFBOSA-N 1 0 232.283 1.279 50 10 BDCARO C[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000003880941 132315668 /nfs/dbraw/zinc/31/56/68/132315668.db2.gz LLNHXXWEDXRMFE-UHFFFAOYSA-N 1 0 206.289 1.243 50 10 BDCARO [NH3+]Cc1cc2c3c(c1)CCCN3CCC2 ZINC000004707763 132316755 /nfs/dbraw/zinc/31/67/55/132316755.db2.gz ANYIDUGXCDMMJR-UHFFFAOYSA-N 1 0 202.301 1.844 50 10 BDCARO CN(C)c1ccc([C@@H](C[NH3+])N2CCOCC2)cc1 ZINC000019201658 172558554 /nfs/dbraw/zinc/55/85/54/172558554.db2.gz SBMPCTJRUNJPHO-CQSZACIVSA-N 1 0 249.358 1.085 50 10 BDCARO COc1ccc(N2CC[NH2+]CC2)cc1OC ZINC000004244745 536705279 /nfs/dbraw/zinc/70/52/79/536705279.db2.gz XYJCQRIUCCQSKC-UHFFFAOYSA-N 1 0 222.288 1.113 50 10 BDCARO COc1ccc(N2CC[NH2+]CC2)cc1F ZINC000007275964 536705635 /nfs/dbraw/zinc/70/56/35/536705635.db2.gz PAJHHDMCTITZEM-UHFFFAOYSA-N 1 0 210.252 1.244 50 10 BDCARO CC(C)[C@H]1CNCC[N@@H+]1Cc1ccccc1O ZINC000072233406 344519337 /nfs/dbraw/zinc/51/93/37/344519337.db2.gz PTRADNMFWMJWBG-CYBMUJFWSA-N 1 0 234.343 1.822 50 10 BDCARO [NH3+]C[C@H]1CCN(c2ccc3c(c2)OCCO3)C1 ZINC000011891743 384301445 /nfs/dbraw/zinc/30/14/45/384301445.db2.gz CUDVHSHFVDIMJL-SNVBAGLBSA-N 1 0 234.299 1.243 50 10 BDCARO O=C(C(=O)C1CC[NH2+]CC1)c1ccccc1 ZINC000040448933 385681009 /nfs/dbraw/zinc/68/10/09/385681009.db2.gz WMGWKIVLPOSDPA-UHFFFAOYSA-N 1 0 217.268 1.438 50 10 BDCARO CC[C@H](NC(=O)OC(C)(C)C)C(=O)C[N+]#N ZINC000216643875 385870263 /nfs/dbraw/zinc/87/02/63/385870263.db2.gz IBBWOEQNMACOPM-ZETCQYMHSA-N 1 0 227.264 1.159 50 10 BDCARO C[C@H]([NH3+])c1ccc(N2CCOCC2)c(F)c1 ZINC000019871969 132328286 /nfs/dbraw/zinc/32/82/86/132328286.db2.gz JDSRROMWZKAWMB-VIFPVBQESA-N 1 0 224.279 1.682 50 10 BDCARO CC(C)[NH2+]CC(=O)c1ccc(O)c(O)c1 ZINC000053193262 167096930 /nfs/dbraw/zinc/09/69/30/167096930.db2.gz BIQMIYWSZZTXEX-UHFFFAOYSA-N 1 0 209.245 1.279 50 10 biogenic BDCARO Cc1cc(C)c(O)c(C[NH+]2CCOCC2)c1 ZINC000012953887 384343691 /nfs/dbraw/zinc/34/36/91/384343691.db2.gz DZKLFCPPSYPMPY-UHFFFAOYSA-N 1 0 221.300 1.841 50 10 BDCARO CN(C)c1ccc(C[N@@H+]2CCCN(C)CC2)cc1 ZINC000020010480 173017338 /nfs/dbraw/zinc/01/73/38/173017338.db2.gz PDAIAOUEHIKMRH-UHFFFAOYSA-N 1 0 247.386 1.890 50 10 BDCARO CN1CC[NH+](Cc2ccccc2O)CC1 ZINC000019359484 173090553 /nfs/dbraw/zinc/09/05/53/173090553.db2.gz OBHRMGXZZMKBMC-UHFFFAOYSA-N 1 0 206.289 1.140 50 10 BDCARO COc1ccc(O)c(CN(C)CC[NH+](C)C)c1 ZINC000019608745 175158134 /nfs/dbraw/zinc/15/81/34/175158134.db2.gz UIAQBFNOEJXUDF-UHFFFAOYSA-N 1 0 238.331 1.394 50 10 BDCARO c1cnn(CC[NH2+]Cc2ccc3c(c2)CCO3)c1 ZINC000042351621 361983837 /nfs/dbraw/zinc/98/38/37/361983837.db2.gz ZNINGENZUYWBFP-UHFFFAOYSA-N 1 0 243.310 1.608 50 10 BDCARO CC[NH+]1CCN(CCOc2ccc(N)cc2)CC1 ZINC000019201466 342943358 /nfs/dbraw/zinc/94/33/58/342943358.db2.gz CBIUHNVXMPGTQP-UHFFFAOYSA-N 1 0 249.358 1.285 50 10 BDCARO C[NH+]1CCC(Nc2ccc(N)cc2)CC1 ZINC000036075389 188112820 /nfs/dbraw/zinc/11/28/20/188112820.db2.gz YOPVGZXLNXEQPU-UHFFFAOYSA-N 1 0 205.305 1.775 50 10 BDCARO CC(=O)N1CCCN(c2ccc(C[NH3+])cc2)CC1 ZINC000042613823 188216592 /nfs/dbraw/zinc/21/65/92/188216592.db2.gz DGXGZIHZFJOLCF-UHFFFAOYSA-N 1 0 247.342 1.204 50 10 BDCARO O=C(CN1CCCC1)c1ccc(O)c(O)c1 ZINC000002018254 359743589 /nfs/dbraw/zinc/74/35/89/359743589.db2.gz KSZQAZXCZAHBPB-UHFFFAOYSA-N 1 0 221.256 1.376 50 10 BDCARO C[NH+]1CCN(Cc2ccc(Cl)cc2O)CC1 ZINC000258239602 173088855 /nfs/dbraw/zinc/08/88/55/173088855.db2.gz ZOVMOKHUPAZNGJ-UHFFFAOYSA-N 1 0 240.734 1.793 50 10 BDCARO COCC[NH2+]Cc1cc(Cl)ccc1O ZINC000004700358 174334206 /nfs/dbraw/zinc/33/42/06/174334206.db2.gz KMTLIMAKRCHSII-UHFFFAOYSA-N 1 0 215.680 1.782 50 10 BDCARO [NH3+][C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000041027864 343412643 /nfs/dbraw/zinc/41/26/43/343412643.db2.gz UHPPSCWPDXDGGW-LLVKDONJSA-N 1 0 240.734 1.969 50 10 BDCARO Cc1cccc(C[N@@H+](C)C[C@H](C)O)c1O ZINC000130824528 179065767 /nfs/dbraw/zinc/06/57/67/179065767.db2.gz TZPVPRBJRJDMNT-JTQLQIEISA-N 1 0 209.289 1.513 50 10 BDCARO c1cc2c(cc1N1CCCC1)C[NH2+]CCO2 ZINC000169676875 183369675 /nfs/dbraw/zinc/36/96/75/183369675.db2.gz KDIYKACWKDAHJS-UHFFFAOYSA-N 1 0 218.300 1.769 50 10 BDCARO CCN(CC)c1ccc(C[NH2+]CCO)cc1 ZINC000006869689 384169190 /nfs/dbraw/zinc/16/91/90/384169190.db2.gz OXGMRGRBCGDCQJ-UHFFFAOYSA-N 1 0 222.332 1.615 50 10 BDCARO O=C1OCCN1N[N+](=O)c1ccccc1 ZINC000225442705 384293473 /nfs/dbraw/zinc/29/34/73/384293473.db2.gz IPYICOGGVXPNDM-UHFFFAOYSA-N 1 0 208.197 1.539 50 10 BDCARO c1cc2c(cc1N1CCOCC1)C[NH2+]CCO2 ZINC000165250908 387853688 /nfs/dbraw/zinc/85/36/88/387853688.db2.gz ZTRLLPCTDAKZLF-UHFFFAOYSA-N 1 0 234.299 1.005 50 10 BDCARO [NH3+]Cc1ccc(N2CCC(CO)CC2)cc1 ZINC000004051706 132316003 /nfs/dbraw/zinc/31/60/03/132316003.db2.gz PVMCVZYYRXYSKG-UHFFFAOYSA-N 1 0 220.316 1.354 50 10 BDCARO C[C@H]1CN(c2ccc(N)cc2)CC[N+]1(C)C ZINC000056979823 132365555 /nfs/dbraw/zinc/36/55/55/132365555.db2.gz YGNHYMRUKIBUFI-NSHDSACASA-N 1 0 220.340 1.554 50 10 BDCARO C[NH2+]Cc1cc(Br)ccc1O ZINC000011920613 173386194 /nfs/dbraw/zinc/38/61/94/173386194.db2.gz XVEDWUMXQCOGAE-UHFFFAOYSA-N 1 0 216.078 1.874 50 10 BDCARO Nc1ccc2c(ccn2CC[NH+]2CCOCC2)c1 ZINC000036949951 343328280 /nfs/dbraw/zinc/32/82/80/343328280.db2.gz DYDIXKXTRPCMCF-UHFFFAOYSA-N 1 0 245.326 1.556 50 10 BDCARO CN(C)c1ccc(CNC2=[NH+]CCCN2)cc1 ZINC000058329416 384997315 /nfs/dbraw/zinc/99/73/15/384997315.db2.gz IXGOLUUIMFCJJE-UHFFFAOYSA-N 1 0 232.331 1.192 50 10 BDCARO CN(C)c1ccc(C[NH+]2CCN(C)CC2)cc1 ZINC000019362314 173086211 /nfs/dbraw/zinc/08/62/11/173086211.db2.gz GTWJUURZOSEDLI-UHFFFAOYSA-N 1 0 233.359 1.500 50 10 BDCARO COc1cccc(C[NH2+]C[C@@H]2CCCO2)c1O ZINC000019963574 175264669 /nfs/dbraw/zinc/26/46/69/175264669.db2.gz NEMILAVSJGVYEH-NSHDSACASA-N 1 0 237.299 1.669 50 10 BDCARO C[C@H](O)C[NH2+]Cc1ccc(N(C)C)cc1 ZINC000005488195 176988716 /nfs/dbraw/zinc/98/87/16/176988716.db2.gz LJODFMFPKSMPMP-JTQLQIEISA-N 1 0 208.305 1.223 50 10 BDCARO C[C@@H]1C[N@@H+](Cc2ccc(N)cc2)C[C@H](C)O1 ZINC000012418036 177263287 /nfs/dbraw/zinc/26/32/87/177263287.db2.gz BRINXNYVAZTPDR-PHIMTYICSA-N 1 0 220.316 1.878 50 10 BDCARO [NH3+][C@H]1CCCN(Cc2cc(F)ccc2O)C1 ZINC000219533749 527400674 /nfs/dbraw/zinc/40/06/74/527400674.db2.gz PZZYORFKPRMFDB-NSHDSACASA-N 1 0 224.279 1.454 50 10 BDCARO COc1ccc(N2CCC([NH3+])CC2)cc1 ZINC000019424283 536670383 /nfs/dbraw/zinc/67/03/83/536670383.db2.gz LLQPZJOXQGVEEQ-UHFFFAOYSA-N 1 0 206.289 1.623 50 10 BDCARO CN(C)c1ccc(C[N@@H+]2CCC[C@H](O)C2)cc1 ZINC000000238078 342680922 /nfs/dbraw/zinc/68/09/22/342680922.db2.gz APAWBOUGMPJQKM-AWEZNQCLSA-N 1 0 234.343 1.709 50 10 BDCARO CC[C@H]([NH2+]C(C)C)[C@H](O)c1ccc(O)c(O)c1 ZINC000000402979 342686801 /nfs/dbraw/zinc/68/68/01/342686801.db2.gz HUYWAWARQUIQLE-GXFFZTMASA-N 1 0 239.315 1.908 50 10 world BDCARO CC[C@H]([NH2+]C(C)C)[C@@H](O)c1ccc(O)c(O)c1 ZINC000000000401 342669337 /nfs/dbraw/zinc/66/93/37/342669337.db2.gz HUYWAWARQUIQLE-GWCFXTLKSA-N 1 0 239.315 1.908 50 10 world BDCARO CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 ZINC000000000184 342669543 /nfs/dbraw/zinc/66/95/43/342669543.db2.gz PHSMOUBHYUFTDM-NSHDSACASA-N 1 0 225.288 1.519 50 10 in-man BDCARO C[NH+]1CCC(Oc2ccc(N)cc2)CC1 ZINC000002538750 342723412 /nfs/dbraw/zinc/72/34/12/342723412.db2.gz CIVRCZPEYZHQDI-UHFFFAOYSA-N 1 0 206.289 1.742 50 10 BDCARO Nc1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000022166761 343042831 /nfs/dbraw/zinc/04/28/31/343042831.db2.gz YHULNZHMWVPUQK-UHFFFAOYSA-N 1 0 206.289 1.226 50 10 BDCARO Oc1ccccc1C[NH2+]C[C@H]1CCCO1 ZINC000003278079 183303326 /nfs/dbraw/zinc/30/33/26/183303326.db2.gz XCYNNUVNWMBQHV-LLVKDONJSA-N 1 0 207.273 1.661 50 10 BDCARO C[C@@H]([NH3+])c1ccc(N2CCN(C)CC2)c(F)c1 ZINC000019872018 132328390 /nfs/dbraw/zinc/32/83/90/132328390.db2.gz ADKKOBXDYXKTOY-SNVBAGLBSA-N 1 0 237.322 1.597 50 10 BDCARO C[C@H]1CN(c2ccc(C[NH3+])cc2F)C[C@H](C)O1 ZINC000020469588 132331659 /nfs/dbraw/zinc/33/16/59/132331659.db2.gz RQXUTJPPGWZYLD-UWVGGRQHSA-N 1 0 238.306 1.898 50 10 BDCARO C[C@H]1C[NH+](Cc2ccc(N)cc2)C[C@H](C)O1 ZINC000019798428 177263281 /nfs/dbraw/zinc/26/32/81/177263281.db2.gz BRINXNYVAZTPDR-QWRGUYRKSA-N 1 0 220.316 1.878 50 10 BDCARO Nc1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000005933016 342771402 /nfs/dbraw/zinc/77/14/02/342771402.db2.gz IONYOIUUXHUTNO-UHFFFAOYSA-N 1 0 206.289 1.960 50 10 BDCARO Nc1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000036882933 343326249 /nfs/dbraw/zinc/32/62/49/343326249.db2.gz ZWVNZSBNYYVKIM-UHFFFAOYSA-N 1 0 220.316 1.473 50 10 BDCARO Oc1ccc(-c2csc3[n+]2CCN3)cc1O ZINC000033760400 183264802 /nfs/dbraw/zinc/26/48/02/183264802.db2.gz DFKSLAHGEOVWTN-UHFFFAOYSA-O 1 0 235.288 1.539 50 10 BDCARO Oc1cc2c(cc1O)[C@@H](c1ccncc1)[NH2+]CC2 ZINC000016546118 183262678 /nfs/dbraw/zinc/26/26/78/183262678.db2.gz TZBPVQNBIUPZMZ-CQSZACIVSA-N 1 0 242.278 1.728 50 10 BDCARO C[C@]12CC(=O)N[C@@H]1[NH2+][C@H](c1ccccc1O)C2 ZINC000252427708 385648188 /nfs/dbraw/zinc/64/81/88/385648188.db2.gz CXOFBNWHNGDDJG-XDTLVQLUSA-N 1 0 232.283 1.279 50 10 BDCARO COc1ccc(N2CC[C@H](C[NH3+])C2)cc1OC ZINC000011891713 175139635 /nfs/dbraw/zinc/13/96/35/175139635.db2.gz YHKQABZJFXVKQG-SNVBAGLBSA-N 1 0 236.315 1.489 50 10 BDCARO CN(C)c1ccc(C[N@@H+]2CCC[C@@H](O)C2)cc1 ZINC000000238073 342680882 /nfs/dbraw/zinc/68/08/82/342680882.db2.gz APAWBOUGMPJQKM-CQSZACIVSA-N 1 0 234.343 1.709 50 10 BDCARO Nc1ccc(CC[NH+]2CCC(O)CC2)cc1 ZINC000035677191 343301822 /nfs/dbraw/zinc/30/18/22/343301822.db2.gz QCQDYYNVFTYERU-UHFFFAOYSA-N 1 0 220.316 1.268 50 10 BDCARO [NH3+][C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000041027863 343412309 /nfs/dbraw/zinc/41/23/09/343412309.db2.gz UHPPSCWPDXDGGW-NSHDSACASA-N 1 0 240.734 1.969 50 10 BDCARO Nc1ccc(CC[NH+]2CCOCC2)cc1 ZINC000019623909 181704341 /nfs/dbraw/zinc/70/43/41/181704341.db2.gz LLPIMIMXCXEFER-UHFFFAOYSA-N 1 0 206.289 1.144 50 10 BDCARO CC[C@@H]([NH2+]C(C)C)[C@H](O)c1ccc(O)c(O)c1 ZINC000000402980 383864106 /nfs/dbraw/zinc/86/41/06/383864106.db2.gz HUYWAWARQUIQLE-ZWNOBZJWSA-N 1 0 239.315 1.908 50 10 world BDCARO Cc1cc(C)[n+]2nc(N)c3ccccc3c2n1 ZINC000000392294 177833721 /nfs/dbraw/zinc/83/37/21/177833721.db2.gz OFXYDDLWAILSCX-UHFFFAOYSA-N 1 0 225.275 1.568 50 10 BDCARO CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 ZINC000000056652 167115620 /nfs/dbraw/zinc/11/56/20/167115620.db2.gz JWZZKOKVBUJMES-NSHDSACASA-N 1 0 211.261 1.129 50 10 biogenic,fda BDCARO CCOc1ccc(N2CC[NH2+]CC2)cc1 ZINC000001641641 535734992 /nfs/dbraw/zinc/73/49/92/535734992.db2.gz DPEWTQJUUDLJNX-UHFFFAOYSA-N 1 0 206.289 1.495 50 10 BDCARO Cn1ccnc1-c1cccc2c1CC[NH2+]C2 ZINC000072173899 711117259 /nfs/dbraw/zinc/11/72/59/711117259.db2.gz MNWLBCLSJZSKKQ-UHFFFAOYSA-N 1 0 213.284 1.733 50 10 BDCARO CC[C@@H]1C(=O)NCC[N@H+]1Cc1c(C)cccc1O ZINC000585117371 972150291 /nfs/dbraw/zinc/15/02/91/972150291.db2.gz ZRRCKQOBFCCWDS-GFCCVEGCSA-N 1 0 248.326 1.411 50 10 BDCARO CC[NH+]1CCN(Cc2ccc(N)cc2)CC1 ZINC000019528218 342951512 /nfs/dbraw/zinc/95/15/12/342951512.db2.gz VVTIATCVLPUOPW-UHFFFAOYSA-N 1 0 219.332 1.406 50 10 BDCARO COCCC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000008701739 174247788 /nfs/dbraw/zinc/24/77/88/174247788.db2.gz JUEOVFLNGAZQSX-UHFFFAOYSA-N 1 0 222.332 1.879 50 10 BDCARO COCC[NH2+]Cc1cccc(OC)c1O ZINC000004700250 174335796 /nfs/dbraw/zinc/33/57/96/174335796.db2.gz KPPQBZJKUBPMLL-UHFFFAOYSA-N 1 0 211.261 1.137 50 10 BDCARO C[C@H]1CC[N@H+](CCOc2ccc(N)cc2)C1 ZINC000040716929 177160290 /nfs/dbraw/zinc/16/02/90/177160290.db2.gz YLHBEZCQRXWMKK-NSHDSACASA-N 1 0 220.316 1.989 50 10 BDCARO C[C@]12CC(=O)N[C@H]1[NH2+][C@H](c1ccccc1O)C2 ZINC000004108653 384041005 /nfs/dbraw/zinc/04/10/05/384041005.db2.gz CXOFBNWHNGDDJG-BIMULSAOSA-N 1 0 232.283 1.279 50 10 BDCARO Cc1cc(C)c(C[NH+]2CCOCC2)c(O)c1 ZINC000012953893 384344161 /nfs/dbraw/zinc/34/41/61/384344161.db2.gz YQOZOAAEHOXIRK-UHFFFAOYSA-N 1 0 221.300 1.841 50 10 BDCARO C[C@@H](O)C[N@H+](C)Cc1cc(F)ccc1O ZINC000130644175 388588741 /nfs/dbraw/zinc/58/87/41/388588741.db2.gz CYUZUBLFISSENU-MRVPVSSYSA-N 1 0 213.252 1.344 50 10 BDCARO COCC[NH+]1CCN(c2ccc(N)cc2)CC1 ZINC000011756038 132320492 /nfs/dbraw/zinc/32/04/92/132320492.db2.gz LZYIXSDJJBZCEM-UHFFFAOYSA-N 1 0 235.331 1.037 50 10 BDCARO COCC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000004676810 174335554 /nfs/dbraw/zinc/33/55/54/174335554.db2.gz NTEJVGOBQCWKHS-UHFFFAOYSA-N 1 0 208.305 1.489 50 10 BDCARO COc1ccc(C[NH+]2CCN(C)CC2)c(O)c1 ZINC000022455276 175099540 /nfs/dbraw/zinc/09/95/40/175099540.db2.gz DMGIMUWBHPSJIP-UHFFFAOYSA-N 1 0 236.315 1.148 50 10 BDCARO COc1ccc(N2CCC[NH2+]CC2)cc1 ZINC000020286494 175139631 /nfs/dbraw/zinc/13/96/31/175139631.db2.gz NQONMMZWDHCWAW-UHFFFAOYSA-N 1 0 206.289 1.495 50 10 BDCARO COc1cccc(CN2CCC[C@@H]([NH3+])C2)c1O ZINC000041027816 175258653 /nfs/dbraw/zinc/25/86/53/175258653.db2.gz KXMNDJNOTWKSQQ-LLVKDONJSA-N 1 0 236.315 1.324 50 10 BDCARO C[NH2+][C@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000020551010 536406504 /nfs/dbraw/zinc/40/65/04/536406504.db2.gz IJNDITLNFKBOTC-SNVBAGLBSA-N 1 0 238.306 1.943 50 10 BDCARO OCC[NH2+]Cc1ccc(N2CCCC2)cc1 ZINC000002178153 342716727 /nfs/dbraw/zinc/71/67/27/342716727.db2.gz SQVKHDHLEOWGKZ-UHFFFAOYSA-N 1 0 220.316 1.369 50 10 BDCARO COc1ccc(CN(C)CC[NH+](C)C)c(O)c1 ZINC000019635132 343139897 /nfs/dbraw/zinc/13/98/97/343139897.db2.gz SIBAUIJJBRLJDQ-UHFFFAOYSA-N 1 0 238.331 1.394 50 10 BDCARO Oc1ccccc1[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000005606562 188277613 /nfs/dbraw/zinc/27/76/13/188277613.db2.gz BQHJAVKUXUYTOB-LLVKDONJSA-N 1 0 215.256 1.350 50 10 BDCARO [NH3+]C[C@@H]1CCN(c2ccc3c(c2)OCCO3)C1 ZINC000011891739 181434640 /nfs/dbraw/zinc/43/46/40/181434640.db2.gz CUDVHSHFVDIMJL-JTQLQIEISA-N 1 0 234.299 1.243 50 10 BDCARO [NH3+]Cc1cc(Br)cc(C[NH3+])c1[O-] ZINC000095616349 384382490 /nfs/dbraw/zinc/38/24/90/384382490.db2.gz ANLYOWBBIQQFIK-UHFFFAOYSA-N 1 0 231.093 1.072 50 10 BDCARO Nc1ccc(N2CC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000012394701 132321478 /nfs/dbraw/zinc/32/14/78/132321478.db2.gz RWTJVGLEXNIAME-CYBMUJFWSA-N 1 0 217.316 1.553 50 10 BDCARO [NH3+]Cc1ccc(N2CCSCC2)cc1 ZINC000020469778 132331721 /nfs/dbraw/zinc/33/17/21/132331721.db2.gz QTWKZMAZAXHXLC-UHFFFAOYSA-N 1 0 208.330 1.699 50 10 BDCARO [NH3+]Cc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000020469718 132331750 /nfs/dbraw/zinc/33/17/50/132331750.db2.gz PJBQAMWFYBKREY-UHFFFAOYSA-N 1 0 224.279 1.246 50 10 BDCARO C[C@@H]1CN(c2ccc(C[NH3+])cc2F)C[C@@H](C)O1 ZINC000020469586 132331847 /nfs/dbraw/zinc/33/18/47/132331847.db2.gz RQXUTJPPGWZYLD-NXEZZACHSA-N 1 0 238.306 1.898 50 10 BDCARO CCOC(=O)C1=Nc2ccc(OC)cc2C1[N+]#N ZINC000004712908 170192403 /nfs/dbraw/zinc/19/24/03/170192403.db2.gz BADTTWKRNZAASE-UHFFFAOYSA-N 1 0 245.238 1.363 50 10 BDCARO CN1CC[NH+](CCCOc2ccc(N)cc2)CC1 ZINC000019731937 173080503 /nfs/dbraw/zinc/08/05/03/173080503.db2.gz AHACBCCMXMDLCU-UHFFFAOYSA-N 1 0 249.358 1.285 50 10 BDCARO COc1ccc(O)c(C[NH+]2CCN(C)CC2)c1 ZINC000019609017 175157759 /nfs/dbraw/zinc/15/77/59/175157759.db2.gz AHHPNWCOAPGCGA-UHFFFAOYSA-N 1 0 236.315 1.148 50 10 BDCARO C[NH2+][C@@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000020551008 536351258 /nfs/dbraw/zinc/35/12/58/536351258.db2.gz IJNDITLNFKBOTC-JTQLQIEISA-N 1 0 238.306 1.943 50 10 BDCARO C[N@@H+]1CCC[C@H]1COc1ccc(N)cc1 ZINC000144617429 342727599 /nfs/dbraw/zinc/72/75/99/342727599.db2.gz HVSZDYTWSGFAAB-NSHDSACASA-N 1 0 206.289 1.742 50 10 BDCARO C[C@@H]([NH3+])c1ccc(N2CCOCC2)cc1 ZINC000001304657 132314007 /nfs/dbraw/zinc/31/40/07/132314007.db2.gz NQOHGGYEBXCWJV-SNVBAGLBSA-N 1 0 206.289 1.543 50 10 BDCARO CN(C)c1ccc(C[NH2+]C(C)(C)CO)cc1 ZINC000000359875 172552325 /nfs/dbraw/zinc/55/23/25/172552325.db2.gz JFCRVCBYNAHSDQ-UHFFFAOYSA-N 1 0 222.332 1.613 50 10 BDCARO C[NH2+][C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000022862979 536351244 /nfs/dbraw/zinc/35/12/44/536351244.db2.gz VTFHAOAYZBUAIF-NSHDSACASA-N 1 0 220.316 1.804 50 10 BDCARO CC(C)NC(=O)C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000037363088 133458977 /nfs/dbraw/zinc/45/89/77/133458977.db2.gz ABDRCFHFTOYSGB-UHFFFAOYSA-N 1 0 248.326 1.236 50 10 BDCARO COc1cccc(C[NH+]2CCCC2)c1O ZINC000004690698 175257251 /nfs/dbraw/zinc/25/72/51/175257251.db2.gz OEOCZCVCBBGENC-UHFFFAOYSA-N 1 0 207.273 1.997 50 10 BDCARO CCc1cccc(C[N@@H+]2CC[C@@H](C(N)=O)C2)c1O ZINC000585091336 972133565 /nfs/dbraw/zinc/13/35/65/972133565.db2.gz MXSCVCNLLBDUDJ-GFCCVEGCSA-N 1 0 248.326 1.262 50 10 BDCARO NC(=[NH2+])c1cc(Sc2nccs2)ccn1 ZINC000061814731 181193922 /nfs/dbraw/zinc/19/39/22/181193922.db2.gz UEVOLAXAFOMFRA-UHFFFAOYSA-N 1 0 236.325 1.973 50 10 BDCARO [NH3+]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000011757279 132320525 /nfs/dbraw/zinc/32/05/25/132320525.db2.gz GULVUKFJQUDLSH-UHFFFAOYSA-N 1 0 210.252 1.121 50 10 BDCARO C[C@@H]1CN(c2ccc(N)cc2)CC[N+]1(C)C ZINC000056979821 132365697 /nfs/dbraw/zinc/36/56/97/132365697.db2.gz YGNHYMRUKIBUFI-LLVKDONJSA-N 1 0 220.340 1.554 50 10 BDCARO C[NH+](C)CCC(=O)Nc1ccc(N)cc1 ZINC000020283289 172427768 /nfs/dbraw/zinc/42/77/68/172427768.db2.gz VKAVYGKNHRWNLO-UHFFFAOYSA-N 1 0 207.277 1.159 50 10 BDCARO C[NH+]1CCN(Cc2c(O)cccc2Cl)CC1 ZINC000154404438 173086015 /nfs/dbraw/zinc/08/60/15/173086015.db2.gz YUOBQFSHPYZTJB-UHFFFAOYSA-N 1 0 240.734 1.793 50 10 BDCARO COc1cccc([C@H]2[NH2+]CCc3nc[nH]c32)c1O ZINC000065461171 175296911 /nfs/dbraw/zinc/29/69/11/175296911.db2.gz VUVZMLWRTUPTGS-LLVKDONJSA-N 1 0 245.282 1.359 50 10 BDCARO CC[NH+]1CCN(c2ccc(N)cc2)CC1 ZINC000000530859 342689403 /nfs/dbraw/zinc/68/94/03/342689403.db2.gz KEPUOYACJXZYTQ-UHFFFAOYSA-N 1 0 205.305 1.411 50 10 BDCARO Oc1ccccc1C[NH2+]CCN1CCCC1 ZINC000020126796 183303943 /nfs/dbraw/zinc/30/39/43/183303943.db2.gz DCKBHFARUCKTTD-UHFFFAOYSA-N 1 0 220.316 1.578 50 10 BDCARO CC(C)[NH+]1CCN(c2ccc(N)cc2)CC1 ZINC000008030937 132318534 /nfs/dbraw/zinc/31/85/34/132318534.db2.gz CRLKNBUQRZOYSE-UHFFFAOYSA-N 1 0 219.332 1.799 50 10 BDCARO Nc1ccc(N2CC[NH+](C3CC3)CC2)cc1 ZINC000011756034 132320447 /nfs/dbraw/zinc/32/04/47/132320447.db2.gz BNJJOUMQLDDFMK-UHFFFAOYSA-N 1 0 217.316 1.553 50 10 BDCARO C[NH+](C)C1CCN(c2ccc(N)cc2)CC1 ZINC000057579616 132365802 /nfs/dbraw/zinc/36/58/02/132365802.db2.gz PFDUBQQHEHJNQX-UHFFFAOYSA-N 1 0 219.332 1.799 50 10 BDCARO C[NH+](C)[C@@H]1CCCN(c2ccc(N)cc2)C1 ZINC000066054554 132389997 /nfs/dbraw/zinc/38/99/97/132389997.db2.gz SQTUPDJOXRJLPO-CYBMUJFWSA-N 1 0 219.332 1.799 50 10 BDCARO C[N@@H+]1CCC[C@@H]1COc1ccc(N)cc1 ZINC000146346020 487808699 /nfs/dbraw/zinc/80/86/99/487808699.db2.gz HVSZDYTWSGFAAB-LLVKDONJSA-N 1 0 206.289 1.742 50 10 BDCARO [NH3+][C@@H]1CCCN(Cc2cc(F)ccc2O)C1 ZINC000219533679 527348015 /nfs/dbraw/zinc/34/80/15/527348015.db2.gz PZZYORFKPRMFDB-LLVKDONJSA-N 1 0 224.279 1.454 50 10 BDCARO CC(=O)Nc1ccc(O)c(C[NH+]2CCCC2)c1 ZINC000002578068 342725310 /nfs/dbraw/zinc/72/53/10/342725310.db2.gz WYNGTNMOLJOLHQ-UHFFFAOYSA-N 1 0 234.299 1.946 50 10 BDCARO Cc1nc2c(ccc(O)c2C[NH+](C)C)[nH]1 ZINC000000229665 180064588 /nfs/dbraw/zinc/06/45/88/180064588.db2.gz KOXFMYCKLMXBLJ-UHFFFAOYSA-N 1 0 205.261 1.639 50 10 BDCARO CN(C)c1ccc([C@@H]2NCCCN2C)cc1 ZINC000019322853 371131171 /nfs/dbraw/zinc/13/11/71/371131171.db2.gz UVJCDXILFCXERS-CYBMUJFWSA-N 1 0 219.332 1.676 50 10 BDCARO Oc1cc2c(cc1O)[C@@H](c1cccnc1)[NH2+]CC2 ZINC000019691273 183262283 /nfs/dbraw/zinc/26/22/83/183262283.db2.gz INWHESSIQOIMBL-CQSZACIVSA-N 1 0 242.278 1.728 50 10 BDCARO CC[N@@H+]1CC[C@H](Oc2ccc(N)cc2)C1 ZINC000039101089 170022976 /nfs/dbraw/zinc/02/29/76/170022976.db2.gz XWRKRSUTFXAMKT-LBPRGKRZSA-N 1 0 206.289 1.742 50 10 BDCARO COc1cccc(C[N@@H+]2CCC[C@@H](O)C2)c1O ZINC000004988147 175258647 /nfs/dbraw/zinc/25/86/47/175258647.db2.gz ZHVNIVOWGCSECK-LLVKDONJSA-N 1 0 237.299 1.358 50 10 BDCARO COc1cccc(C[NH2+]C[C@H]2CCCO2)c1O ZINC000019963575 175265859 /nfs/dbraw/zinc/26/58/59/175265859.db2.gz NEMILAVSJGVYEH-LLVKDONJSA-N 1 0 237.299 1.669 50 10 BDCARO COc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000004132208 536703890 /nfs/dbraw/zinc/70/38/90/536703890.db2.gz DUBKMKNZGRREBZ-UHFFFAOYSA-N 1 0 237.259 1.013 50 10 BDCARO Cc1cccc([C@@H]2[NH2+]CCc3nc[nH]c32)c1O ZINC000065497691 191001644 /nfs/dbraw/zinc/00/16/44/191001644.db2.gz FHBLEQKPXVRERF-NSHDSACASA-N 1 0 229.283 1.659 50 10 BDCARO Oc1cc2c(cc1O)[C@H](c1ccncc1)[NH2+]CC2 ZINC000016546117 183262698 /nfs/dbraw/zinc/26/26/98/183262698.db2.gz TZBPVQNBIUPZMZ-AWEZNQCLSA-N 1 0 242.278 1.728 50 10 BDCARO C[S@@](=O)CC[NH2+]Cc1ccc2c(c1)CCO2 ZINC000072286928 384073010 /nfs/dbraw/zinc/07/30/10/384073010.db2.gz XROBFRHCVBNVKW-INIZCTEOSA-N 1 0 239.340 1.090 50 10 BDCARO C[C@H]1CN(c2ccc(N)cc2)CC[N@@H+]1C ZINC000056979819 132365678 /nfs/dbraw/zinc/36/56/78/132365678.db2.gz OCGBBJFKEQEASN-JTQLQIEISA-N 1 0 205.305 1.409 50 10 BDCARO COc1ccc(N2CC[C@H](C[NH3+])C2)cc1 ZINC000011891667 175139322 /nfs/dbraw/zinc/13/93/22/175139322.db2.gz NKHWOJQUGQNVGN-SNVBAGLBSA-N 1 0 206.289 1.480 50 10 BDCARO COc1cccc(C[N@H+](C)C[C@H](C)O)c1O ZINC000130794938 175254776 /nfs/dbraw/zinc/25/47/76/175254776.db2.gz BQRGPMOIFGOLQC-VIFPVBQESA-N 1 0 225.288 1.213 50 10 BDCARO COc1cccc(CN(C)CC[NH+](C)C)c1O ZINC000019634540 175255026 /nfs/dbraw/zinc/25/50/26/175255026.db2.gz PIFOVZMZKYQEKB-UHFFFAOYSA-N 1 0 238.331 1.394 50 10 BDCARO COc1cccc(CN2CCC[C@H]([NH3+])C2)c1O ZINC000041027815 175258886 /nfs/dbraw/zinc/25/88/86/175258886.db2.gz KXMNDJNOTWKSQQ-NSHDSACASA-N 1 0 236.315 1.324 50 10 BDCARO CC[NH+](CC)CCOc1ccc(N)cc1 ZINC000001700380 342709991 /nfs/dbraw/zinc/70/99/91/342709991.db2.gz LFJGGGIWERIGNX-UHFFFAOYSA-N 1 0 208.305 1.989 50 10 BDCARO N[C@@H](c1ccccc1O)[C@@H]([NH3+])c1ccccc1O ZINC000037011481 343330759 /nfs/dbraw/zinc/33/07/59/343330759.db2.gz MRNPLGLZBUDMRE-KBPBESRZSA-N 1 0 244.294 1.798 50 10 BDCARO OCC[NH+]1CCN(C2=Cc3ccccc3C2)CC1 ZINC000019594489 183073809 /nfs/dbraw/zinc/07/38/09/183073809.db2.gz ILRYFKLATVUPSX-UHFFFAOYSA-N 1 0 244.338 1.194 50 10 BDCARO Oc1ccc2ccncc2c1C[NH+]1CCOCC1 ZINC000028900246 183284865 /nfs/dbraw/zinc/28/48/65/183284865.db2.gz XZLSMAUJMGCHJA-UHFFFAOYSA-N 1 0 244.294 1.773 50 10 BDCARO C[NH+]1CCC(COc2ccc(N)cc2)CC1 ZINC000035822833 172986411 /nfs/dbraw/zinc/98/64/11/172986411.db2.gz WZRKMUXDLMLRJV-UHFFFAOYSA-N 1 0 220.316 1.989 50 10 BDCARO CN(C)[C@H](C[NH3+])c1ccc2c(c1)CCN2C ZINC000034936232 173172309 /nfs/dbraw/zinc/17/23/09/173172309.db2.gz JEUGZIMGUVELSV-CYBMUJFWSA-N 1 0 219.332 1.240 50 10 BDCARO Nc1ccc(NC(=O)C[NH+]2CCCCC2)cc1 ZINC000000791617 342692763 /nfs/dbraw/zinc/69/27/63/342692763.db2.gz DZMDLTMWYNWMFK-UHFFFAOYSA-N 1 0 233.315 1.693 50 10 BDCARO CC(C)(CO)[NH2+]Cc1ccc2c(c1)CCO2 ZINC000037362917 363155114 /nfs/dbraw/zinc/15/51/14/363155114.db2.gz TVTZTMUHODRMGF-UHFFFAOYSA-N 1 0 221.300 1.482 50 10 BDCARO CCC[N@H+](CCO)Cc1ccc(N(C)C)cc1 ZINC000000277751 169166349 /nfs/dbraw/zinc/16/63/49/169166349.db2.gz HLPVZWWLWLHLKS-UHFFFAOYSA-N 1 0 236.359 1.957 50 10 BDCARO COc1cccc(C[N@@H+]2CCC[C@H](O)C2)c1O ZINC000004988144 175259201 /nfs/dbraw/zinc/25/92/01/175259201.db2.gz ZHVNIVOWGCSECK-NSHDSACASA-N 1 0 237.299 1.358 50 10 BDCARO COc1ccc(N2CC[NH2+]C[C@H]2C)cc1 ZINC000004786975 536705719 /nfs/dbraw/zinc/70/57/19/536705719.db2.gz LSIROHVGZARUJC-SNVBAGLBSA-N 1 0 206.289 1.493 50 10 BDCARO CCc1cccc(C[N@@H+]2CC[C@H](C(N)=O)C2)c1O ZINC000585091337 972135061 /nfs/dbraw/zinc/13/50/61/972135061.db2.gz MXSCVCNLLBDUDJ-LBPRGKRZSA-N 1 0 248.326 1.262 50 10 BDCARO COc1ccc(N2CC[NH2+][C@H](C)C2)cc1 ZINC000016944686 536705927 /nfs/dbraw/zinc/70/59/27/536705927.db2.gz IYVXIVANRDSBDT-SNVBAGLBSA-N 1 0 206.289 1.493 50 10 BDCARO Oc1ccc(F)cc1[C@@H]1[NH2+]CCc2nc[nH]c21 ZINC000065370596 183275120 /nfs/dbraw/zinc/27/51/20/183275120.db2.gz DTDILFZDVJCEHX-NSHDSACASA-N 1 0 233.246 1.490 50 10 BDCARO CC[C@@H]([NH2+]C(C)C)[C@@H](O)c1ccc(O)c(O)c1 ZINC000000402981 383864302 /nfs/dbraw/zinc/86/43/02/383864302.db2.gz HUYWAWARQUIQLE-MFKMUULPSA-N 1 0 239.315 1.908 50 10 world BDCARO CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)C[N+]#N ZINC000095864342 384402674 /nfs/dbraw/zinc/40/26/74/384402674.db2.gz FADVKNFSLDTPFW-QMMMGPOBSA-N 1 0 239.275 1.256 50 10 BDCARO CN(c1ccc(N)cc1)C1CC[NH+](C)CC1 ZINC000019259796 342944494 /nfs/dbraw/zinc/94/44/94/342944494.db2.gz GHNDYFMUVKHEHF-UHFFFAOYSA-N 1 0 219.332 1.799 50 10 BDCARO CN(C)c1ccc([C@@H](C[NH3+])N2CCCC2)cc1 ZINC000032497025 343236225 /nfs/dbraw/zinc/23/62/25/343236225.db2.gz OMAOMESBLDANMZ-CQSZACIVSA-N 1 0 233.359 1.848 50 10 BDCARO Cc1cccc(C[N@@H+](C)C[C@@H](C)O)c1O ZINC000130824316 179065271 /nfs/dbraw/zinc/06/52/71/179065271.db2.gz TZPVPRBJRJDMNT-SNVBAGLBSA-N 1 0 209.289 1.513 50 10 BDCARO C[C@H](O)C[N@H+](C)Cc1cc(F)ccc1O ZINC000130643969 363870288 /nfs/dbraw/zinc/87/02/88/363870288.db2.gz CYUZUBLFISSENU-QMMMGPOBSA-N 1 0 213.252 1.344 50 10 BDCARO Oc1cc2c(cc1C[NH+]1CCCC1)OCO2 ZINC000006996605 183262093 /nfs/dbraw/zinc/26/20/93/183262093.db2.gz BLLPUKPFPVYHAP-UHFFFAOYSA-N 1 0 221.256 1.717 50 10 BDCARO Oc1ccccc1C[N@H+]1CCC[C@@H](O)C1 ZINC000008380215 183301931 /nfs/dbraw/zinc/30/19/31/183301931.db2.gz LUGQSRBKZKVHGU-LLVKDONJSA-N 1 0 207.273 1.349 50 10 BDCARO C[C@]12CC(=O)N[C@@H]1[NH2+][C@@H](c1ccccc1O)C2 ZINC000108454397 385042486 /nfs/dbraw/zinc/04/24/86/385042486.db2.gz CXOFBNWHNGDDJG-ICCXJUOJSA-N 1 0 232.283 1.279 50 10 BDCARO C[NH2+]C1CCN(c2ccc(OC)cc2)CC1 ZINC000037240144 132343864 /nfs/dbraw/zinc/34/38/64/132343864.db2.gz LVMISVZPIAWPIG-UHFFFAOYSA-N 1 0 220.316 1.883 50 10 BDCARO CN1CCc2cc(N3CC[NH+](C)CC3)ccc21 ZINC000082713146 398067771 /nfs/dbraw/zinc/06/77/71/398067771.db2.gz JHZALKSPXZUPOP-UHFFFAOYSA-N 1 0 231.343 1.431 50 10 BDCARO CN(C)c1ccc(CN2CC[NH2+]CC2)cc1 ZINC000019726886 172551859 /nfs/dbraw/zinc/55/18/59/172551859.db2.gz WBSHKPALUOHZAK-UHFFFAOYSA-N 1 0 219.332 1.158 50 10 BDCARO COc1ccc(N2CC[C@@H](C[NH3+])C2)cc1OC ZINC000011891709 175139219 /nfs/dbraw/zinc/13/92/19/175139219.db2.gz YHKQABZJFXVKQG-JTQLQIEISA-N 1 0 236.315 1.489 50 10 BDCARO CCC[NH+]1CCN(c2ccc(N)cc2)CC1 ZINC000008030934 534931616 /nfs/dbraw/zinc/93/16/16/534931616.db2.gz GUSNDANPCWHFBH-UHFFFAOYSA-N 1 0 219.332 1.801 50 10 BDCARO C[NH2+][C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000022862985 536406611 /nfs/dbraw/zinc/40/66/11/536406611.db2.gz VTFHAOAYZBUAIF-LLVKDONJSA-N 1 0 220.316 1.804 50 10 BDCARO CN(C)c1ccc(OC2CC[NH2+]CC2)cc1 ZINC000000014964 982892914 /nfs/dbraw/zinc/89/29/14/982892914.db2.gz FZZYBYHPBHGYIM-UHFFFAOYSA-N 1 0 220.316 1.883 50 10 BDCARO CCN1CC[NH+](Cc2ccccc2O)CC1 ZINC000023281860 343140968 /nfs/dbraw/zinc/14/09/68/343140968.db2.gz QHVLEPYZVODEIW-UHFFFAOYSA-N 1 0 220.316 1.530 50 10 BDCARO C[NH+]1CCC(Nc2ccccc2N)CC1 ZINC000037267298 343342373 /nfs/dbraw/zinc/34/23/73/343342373.db2.gz ZXONFSGVQZHXDB-UHFFFAOYSA-N 1 0 205.305 1.775 50 10 BDCARO Oc1ccccc1[C@@H]1[NH2+]CCc2nc[nH]c21 ZINC000001583003 356979211 /nfs/dbraw/zinc/97/92/11/356979211.db2.gz BQHJAVKUXUYTOB-NSHDSACASA-N 1 0 215.256 1.350 50 10 BDCARO [NH3+]C[C@H]1CCN(c2ccc3c(c2)OCO3)C1 ZINC000011891736 384300491 /nfs/dbraw/zinc/30/04/91/384300491.db2.gz BPBONVUJEKXSET-SECBINFHSA-N 1 0 220.272 1.200 50 10 BDCARO CN(C)[C@@H](C[NH3+])c1ccc2c(c1)CCN2C ZINC000034936233 173171543 /nfs/dbraw/zinc/17/15/43/173171543.db2.gz JEUGZIMGUVELSV-ZDUSSCGKSA-N 1 0 219.332 1.240 50 10 BDCARO COc1cccc(C[NH+]2CCC(O)CC2)c1O ZINC000004989012 175257454 /nfs/dbraw/zinc/25/74/54/175257454.db2.gz GDTKZOFOSKORHO-UHFFFAOYSA-N 1 0 237.299 1.358 50 10 BDCARO Oc1ccc(F)cc1[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000065370595 183274920 /nfs/dbraw/zinc/27/49/20/183274920.db2.gz DTDILFZDVJCEHX-LLVKDONJSA-N 1 0 233.246 1.490 50 10 BDCARO Oc1ccc(F)cc1C[NH2+]C[C@@H]1CCCO1 ZINC000083353906 183275435 /nfs/dbraw/zinc/27/54/35/183275435.db2.gz MPOZDENTUAXJQX-NSHDSACASA-N 1 0 225.263 1.800 50 10 BDCARO CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000002015274 166633898 /nfs/dbraw/zinc/63/38/98/166633898.db2.gz PHSMOUBHYUFTDM-LLVKDONJSA-N 1 0 225.288 1.519 50 10 biogenic,in-man BDCARO CN(CC[NH+](C)C)Cc1ccccc1O ZINC000019633307 491063627 /nfs/dbraw/zinc/06/36/27/491063627.db2.gz LECTXAKOBDFCBA-UHFFFAOYSA-N 1 0 208.305 1.386 50 10 BDCARO [NH3+]C1CCN(Cc2cc(F)ccc2O)CC1 ZINC000219438299 527144294 /nfs/dbraw/zinc/14/42/94/527144294.db2.gz YQKJKYFFUACKQN-UHFFFAOYSA-N 1 0 224.279 1.454 50 10 BDCARO COc1ccc(N2CC[NH2+]CC2(C)C)cc1 ZINC000016945194 536703119 /nfs/dbraw/zinc/70/31/19/536703119.db2.gz LGGXLZKDLYDSNL-UHFFFAOYSA-N 1 0 220.316 1.883 50 10 BDCARO COc1ccc(N2CC[NH2+]CC2)c(OC)c1 ZINC000002168456 536703162 /nfs/dbraw/zinc/70/31/62/536703162.db2.gz XZXCBTBAADXWDD-UHFFFAOYSA-N 1 0 222.288 1.113 50 10 BDCARO COc1ccc(N2CC[NH2+][C@@H](C)C2)cc1 ZINC000016944681 536705867 /nfs/dbraw/zinc/70/58/67/536705867.db2.gz IYVXIVANRDSBDT-JTQLQIEISA-N 1 0 206.289 1.493 50 10 BDCARO