smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)c(C[NH+]2C[C@@H](C)O[C@H](C)C2)cc1C ZINC000040161116 178196382 /nfs/dbraw/zinc/19/63/82/178196382.db2.gz CRRXWCIQLGBUMC-CHWSQXEVSA-N 1 0 249.354 2.618 50 10 BFCARO CN(C)c1ccc([C@H]2CCCC[NH2+]2)cc1 ZINC000003734419 342737114 /nfs/dbraw/zinc/73/71/14/342737114.db2.gz QSGXWINHLINQGE-CYBMUJFWSA-N 1 0 204.317 2.567 50 10 BFCARO CC[C@@H](C)[NH2+]Cc1ccc(N(C)C)cc1 ZINC000005823175 342770577 /nfs/dbraw/zinc/77/05/77/342770577.db2.gz LFZQUASVCQIKLJ-LLVKDONJSA-N 1 0 206.333 2.641 50 10 BFCARO CCOc1ccc(-n2c(C)cc(C[NH3+])c2C)cc1 ZINC000011851027 342843766 /nfs/dbraw/zinc/84/37/66/342843766.db2.gz VSMLYPDFGTVKOE-UHFFFAOYSA-N 1 0 244.338 2.952 50 10 BFCARO CCCC[N@H+](C)Cc1cccc(OC)c1O ZINC000004680136 343951084 /nfs/dbraw/zinc/95/10/84/343951084.db2.gz GXTGMBOFIIYYBP-UHFFFAOYSA-N 1 0 223.316 2.633 50 10 BFCARO COC[C@@H]([NH2+]Cc1ccc(OC)c(C)c1)C1CC1 ZINC000097228334 344099938 /nfs/dbraw/zinc/09/99/38/344099938.db2.gz HDLCQKDJDFNMBR-CQSZACIVSA-N 1 0 249.354 2.518 50 10 BFCARO NC(=[NH2+])/N=N/C=C/C=C/c1ccccc1 ZINC000004336493 181185331 /nfs/dbraw/zinc/18/53/31/181185331.db2.gz NWNHWCUALUEOJH-NZGSADGTSA-N 1 0 200.245 2.559 50 10 BFCARO CCCC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000003161315 383998927 /nfs/dbraw/zinc/99/89/27/383998927.db2.gz DJQVAQHZNGBZGR-UHFFFAOYSA-N 1 0 206.333 2.642 50 10 BFCARO [NH3+]Cc1ccc(N2CCCCCC2)cc1 ZINC000011757268 388651766 /nfs/dbraw/zinc/65/17/66/388651766.db2.gz JJGPICFMSWPTKJ-UHFFFAOYSA-N 1 0 204.317 2.526 50 10 BFCARO c1cc(N2CCCCC2)ccc1C[NH2+]C1CC1 ZINC000004272211 132316481 /nfs/dbraw/zinc/31/64/81/132316481.db2.gz UNFZQBXRXGLJLF-UHFFFAOYSA-N 1 0 230.355 2.929 50 10 BFCARO C[C@@H]([NH3+])c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000013518461 132321930 /nfs/dbraw/zinc/32/19/30/132321930.db2.gz SFAHERZIKBIHIW-VXGBXAGGSA-N 1 0 218.344 2.943 50 10 BFCARO C[NH2+]Cc1ccc2c(c1)CCCN2C(C)C ZINC000019093511 132324397 /nfs/dbraw/zinc/32/43/97/132324397.db2.gz DGGKXQGPYZHQDU-UHFFFAOYSA-N 1 0 218.344 2.567 50 10 BFCARO COc1cccc(C[NH2+]Cc2ccccc2)c1O ZINC000004795874 175266092 /nfs/dbraw/zinc/26/60/92/175266092.db2.gz ZQUCUPQSBCMHOT-UHFFFAOYSA-N 1 0 243.306 2.691 50 10 BFCARO CN(C)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000000277515 346406361 /nfs/dbraw/zinc/40/63/61/346406361.db2.gz DLFSDOSZBWOOKO-UHFFFAOYSA-N 1 0 218.344 2.739 50 10 BFCARO C[NH2+]Cc1ccc(N2CCCCCC2)cc1 ZINC000032919565 187594137 /nfs/dbraw/zinc/59/41/37/187594137.db2.gz XDAOUUZOKXXSJJ-UHFFFAOYSA-N 1 0 218.344 2.786 50 10 BFCARO Oc1ccccc1C[NH2+]C1CCCCC1 ZINC000003886663 183301032 /nfs/dbraw/zinc/30/10/32/183301032.db2.gz XVAKOBDEONKIIK-UHFFFAOYSA-N 1 0 205.301 2.815 50 10 BFCARO c1cc(C[NH2+]C2CCCC2)cc2c1OCC2 ZINC000037362345 183367746 /nfs/dbraw/zinc/36/77/46/183367746.db2.gz FCTZRKSFMSTWPO-UHFFFAOYSA-N 1 0 217.312 2.654 50 10 BFCARO COc1cccc(C[NH2+]C2CCCCC2)c1O ZINC000013686986 175263919 /nfs/dbraw/zinc/26/39/19/175263919.db2.gz OYWWPBLRDUBVQZ-UHFFFAOYSA-N 1 0 235.327 2.823 50 10 BFCARO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(N)cc2)C1 ZINC000008703257 176361689 /nfs/dbraw/zinc/36/16/89/176361689.db2.gz UQBCWNFSFGRHHS-CHWSQXEVSA-N 1 0 248.370 2.626 50 10 BFCARO CN(C)c1ccc([C@@H]2CCCC[NH2+]2)cc1 ZINC000002582610 342725771 /nfs/dbraw/zinc/72/57/71/342725771.db2.gz QSGXWINHLINQGE-ZDUSSCGKSA-N 1 0 204.317 2.567 50 10 BFCARO Cc1cc(C[NH3+])c(C)n1-c1ccccc1C ZINC000011851001 179241114 /nfs/dbraw/zinc/24/11/14/179241114.db2.gz PKWWUWQXXHRPKM-UHFFFAOYSA-N 1 0 214.312 2.861 50 10 BFCARO CC[NH+](CC)Cc1c(C)ccc(C)c1O ZINC000004742619 356362589 /nfs/dbraw/zinc/36/25/89/356362589.db2.gz HMLGJNITDIMQCI-UHFFFAOYSA-N 1 0 207.317 2.851 50 10 BFCARO CCC[NH2+][C@@H](C)c1ccc(N(C)C)cc1 ZINC000034840510 169276229 /nfs/dbraw/zinc/27/62/29/169276229.db2.gz QDMXEWRDSZGPQQ-NSHDSACASA-N 1 0 206.333 2.813 50 10 BFCARO C[C@H]([NH3+])c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000002538849 132312551 /nfs/dbraw/zinc/31/25/51/132312551.db2.gz SFAHERZIKBIHIW-RYUDHWBXSA-N 1 0 218.344 2.943 50 10 BFCARO COc1ccc(-n2c(C)cc(C[NH3+])c2C)cc1 ZINC000011851026 175044284 /nfs/dbraw/zinc/04/42/84/175044284.db2.gz LTZKWMJXWMLEJP-UHFFFAOYSA-N 1 0 230.311 2.561 50 10 BFCARO COc1cccc(C[N@@H+]2CCC[C@H](C)C2)c1O ZINC000004988819 175258848 /nfs/dbraw/zinc/25/88/48/175258848.db2.gz LWFQMLNWGPVHCD-NSHDSACASA-N 1 0 235.327 2.633 50 10 BFCARO C[C@@H]1CCC[N@H+](Cc2ccc(N)cc2)C1 ZINC000020191894 176100946 /nfs/dbraw/zinc/10/09/46/176100946.db2.gz SGENRNIJCPZVRA-LLVKDONJSA-N 1 0 204.317 2.501 50 10 BFCARO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(N)cc2)C1 ZINC000008703255 177313115 /nfs/dbraw/zinc/31/31/15/177313115.db2.gz UQBCWNFSFGRHHS-BETUJISGSA-N 1 0 248.370 2.626 50 10 BFCARO CCc1ccc(/C=C/c2cc[nH]c2)[n+](C)c1 ZINC000004656156 342749908 /nfs/dbraw/zinc/74/99/08/342749908.db2.gz GFERYUDVJDMIDQ-UHFFFAOYSA-O 1 0 213.304 2.572 50 10 BFCARO CN(C)c1ccc(C[NH2+]C(C)(C)C)cc1 ZINC000005383665 342762994 /nfs/dbraw/zinc/76/29/94/342762994.db2.gz HRGZUSGLGPAICX-UHFFFAOYSA-N 1 0 206.333 2.641 50 10 BFCARO CC(C)(C)[NH2+]Cc1cc(Cl)ccc1O ZINC000021956324 343030289 /nfs/dbraw/zinc/03/02/89/343030289.db2.gz KDCWIDUSACNKIF-UHFFFAOYSA-N 1 0 213.708 2.934 50 10 BFCARO Cc1ccc(C)n1-c1ccc(C[NH3+])cc1 ZINC000036379808 343317563 /nfs/dbraw/zinc/31/75/63/343317563.db2.gz YPQARZHQFAOIQG-UHFFFAOYSA-N 1 0 200.285 2.553 50 10 BFCARO Cc1ccccc1-[n+]1cc2ccccc2c(=O)[nH]1 ZINC000019872703 179233807 /nfs/dbraw/zinc/23/38/07/179233807.db2.gz XRWIFODGQONKTK-UHFFFAOYSA-O 1 0 237.282 2.526 50 10 BFCARO Oc1ccc(Cl)cc1C[NH2+]Cc1ccccn1 ZINC000004677106 183274024 /nfs/dbraw/zinc/27/40/24/183274024.db2.gz VHMYBSHHJAHTSQ-UHFFFAOYSA-N 1 0 248.713 2.730 50 10 BFCARO Oc1ccccc1C[N@@H+]1CCc2ccccc2C1 ZINC000000214556 183302337 /nfs/dbraw/zinc/30/23/37/183302337.db2.gz YLGQUIKWUXLXSY-UHFFFAOYSA-N 1 0 239.318 2.951 50 10 BFCARO C[NH2+]Cc1ccc(N2CCCC[C@@H]2C)cc1 ZINC000032919573 132335758 /nfs/dbraw/zinc/33/57/58/132335758.db2.gz GVLPZFULNVJERP-LBPRGKRZSA-N 1 0 218.344 2.785 50 10 BFCARO CC[NH+](CC)CCSc1nccs1 ZINC000097058018 169783973 /nfs/dbraw/zinc/78/39/73/169783973.db2.gz SBADKFIUSYYNOB-UHFFFAOYSA-N 1 0 216.375 2.577 50 10 BFCARO CC1CC[NH+](CCc2ccc(N)cc2)CC1 ZINC000011570432 168182996 /nfs/dbraw/zinc/18/29/96/168182996.db2.gz FQFPGZGRWREDSA-UHFFFAOYSA-N 1 0 218.344 2.543 50 10 BFCARO COc1cccc(C[NH+]2CCC(C)CC2)c1O ZINC000004680576 175256982 /nfs/dbraw/zinc/25/69/82/175256982.db2.gz BRQBGRUIIDBQCY-UHFFFAOYSA-N 1 0 235.327 2.633 50 10 BFCARO CC[N@@H+]1CCCC[C@@H]1CCOc1ccc(N)cc1 ZINC000009239374 342810834 /nfs/dbraw/zinc/81/08/34/342810834.db2.gz RUPCADOONQYYTE-CQSZACIVSA-N 1 0 248.370 2.912 50 10 BFCARO Cc1cc(C[NH3+])c(C)n1-c1ccccc1 ZINC000011851000 342843791 /nfs/dbraw/zinc/84/37/91/342843791.db2.gz KYEWCCAPMWWTDQ-UHFFFAOYSA-N 1 0 200.285 2.553 50 10 BFCARO Oc1c(C[NH+]2CCCCC2)ccc2cccnc21 ZINC000019791718 183253027 /nfs/dbraw/zinc/25/30/27/183253027.db2.gz WXMFPLZGDXLEMN-UHFFFAOYSA-N 1 0 242.322 2.926 50 10 BFCARO Oc1ccccc1C[NH2+]Cc1ccccc1 ZINC000000164259 183303928 /nfs/dbraw/zinc/30/39/28/183303928.db2.gz FEIYUDNHQFTSBE-UHFFFAOYSA-N 1 0 213.280 2.682 50 10 BFCARO C[C@@H]1C[C@@H](C)C[NH+](c2ccc(N)cc2)C1 ZINC000004678725 132316612 /nfs/dbraw/zinc/31/66/12/132316612.db2.gz OASMPJKZOCFNCC-GHMZBOCLSA-N 1 0 204.317 2.751 50 10 BFCARO C[N@@H+]1CCCC[C@H]1CCOc1ccc(N)cc1 ZINC000009239372 173008280 /nfs/dbraw/zinc/00/82/80/173008280.db2.gz PDNZRWSULLVICQ-ZDUSSCGKSA-N 1 0 234.343 2.522 50 10 BFCARO C[NH2+]Cc1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000066442657 173386163 /nfs/dbraw/zinc/38/61/63/173386163.db2.gz MKWACJCXQPTECA-UHFFFAOYSA-N 1 0 244.338 2.822 50 10 BFCARO CCCC[NH2+]Cc1c(O)cccc1Cl ZINC000083551193 491126420 /nfs/dbraw/zinc/12/64/20/491126420.db2.gz ACZHRLIKZKQGNZ-UHFFFAOYSA-N 1 0 213.708 2.935 50 10 BFCARO Cc1cc(C[NH3+])c(C)n1-c1ccc(F)cc1 ZINC000011851013 177981607 /nfs/dbraw/zinc/98/16/07/177981607.db2.gz KKENKFHPJRDRLB-UHFFFAOYSA-N 1 0 218.275 2.692 50 10 BFCARO Cc1cc(O)c(C[NH+]2C[C@H](C)O[C@@H](C)C2)cc1C ZINC000040161117 178196709 /nfs/dbraw/zinc/19/67/09/178196709.db2.gz CRRXWCIQLGBUMC-STQMWFEESA-N 1 0 249.354 2.618 50 10 BFCARO CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 ZINC000000143705 187244296 /nfs/dbraw/zinc/24/42/96/187244296.db2.gz WVKVDDALQQZUGC-UHFFFAOYSA-N 1 0 239.342 2.748 50 10 in-vitro BFCARO CCOC[C@H]1CCCN(c2ccc(N)cc2)C1 ZINC000409434079 343830913 /nfs/dbraw/zinc/83/09/13/343830913.db2.gz ZPRZEVSAQQSJDJ-LBPRGKRZSA-N 1 0 234.343 2.522 50 10 BFCARO COC[C@H]([NH2+]Cc1ccc(OC)c(C)c1)C1CC1 ZINC000097228332 344099912 /nfs/dbraw/zinc/09/99/12/344099912.db2.gz HDLCQKDJDFNMBR-AWEZNQCLSA-N 1 0 249.354 2.518 50 10 BFCARO C[C@@H]1C[C@H](C)C[N@H+](c2ccc(N)cc2)C1 ZINC000012410342 132321249 /nfs/dbraw/zinc/32/12/49/132321249.db2.gz OASMPJKZOCFNCC-PHIMTYICSA-N 1 0 204.317 2.751 50 10 BFCARO CC(C)CC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000013718340 166862610 /nfs/dbraw/zinc/86/26/10/166862610.db2.gz GALIQNMICRIDHU-UHFFFAOYSA-N 1 0 220.360 2.888 50 10 BFCARO Cc1ccc(-[n+]2cc3ccccc3c(=O)[nH]2)cc1 ZINC000019873056 178315871 /nfs/dbraw/zinc/31/58/71/178315871.db2.gz QKIILCPOYPLRFD-UHFFFAOYSA-O 1 0 237.282 2.526 50 10 BFCARO Cc1cc(C[NH3+])c(C)n1-c1ccc(C)cc1 ZINC000011851003 178346110 /nfs/dbraw/zinc/34/61/10/178346110.db2.gz LCVFVWMTHNCWCY-UHFFFAOYSA-N 1 0 214.312 2.861 50 10 BFCARO C[NH+](C)Cc1c(O)ccc2ccccc21 ZINC000000129301 342676135 /nfs/dbraw/zinc/67/61/35/342676135.db2.gz GOHHBFSPKLRUNF-UHFFFAOYSA-N 1 0 201.269 2.607 50 10 BFCARO CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1 ZINC000004300859 342746438 /nfs/dbraw/zinc/74/64/38/342746438.db2.gz HJWUQHBYOGZTTM-UHFFFAOYSA-N 1 0 239.342 2.748 50 10 in-vitro BFCARO Nc1ccc(CC[NH+]2CCCCCC2)cc1 ZINC000004450192 342747983 /nfs/dbraw/zinc/74/79/83/342747983.db2.gz OARSMQUCRTVKGP-UHFFFAOYSA-N 1 0 218.344 2.687 50 10 BFCARO CC[C@H]([NH2+]C1CCC(O)CC1)c1ccccc1O ZINC000019918885 342963155 /nfs/dbraw/zinc/96/31/55/342963155.db2.gz YQIFGXBNIOBOQJ-YIZWMMSDSA-N 1 0 249.354 2.736 50 10 BFCARO CN(C)c1ccc(/C=C/C2=[N+](C)CCS2)cc1 ZINC000003158882 346668560 /nfs/dbraw/zinc/66/85/60/346668560.db2.gz TVTSKJAWFLHOAY-UHFFFAOYSA-N 1 0 247.387 2.553 50 10 BFCARO CCC[NH2+][C@H](C)c1ccc(N(C)C)cc1 ZINC000034840512 169286998 /nfs/dbraw/zinc/28/69/98/169286998.db2.gz QDMXEWRDSZGPQQ-LLVKDONJSA-N 1 0 206.333 2.813 50 10 BFCARO CCC[C@@H]1COCC[N@@H+]1Cc1cccc(C)c1O ZINC000065372923 385303444 /nfs/dbraw/zinc/30/34/44/385303444.db2.gz STJVLAFCZPPDSN-CQSZACIVSA-N 1 0 249.354 2.702 50 10 BFCARO C[NH2+]Cc1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000032919559 132335844 /nfs/dbraw/zinc/33/58/44/132335844.db2.gz AMCUQAINHUGSDB-GFCCVEGCSA-N 1 0 218.344 2.642 50 10 BFCARO CC[C@H](C)c1ccc(O)c(C[NH+](C)C)c1 ZINC000016698722 397959303 /nfs/dbraw/zinc/95/93/03/397959303.db2.gz XVRNWBQOSSXSAT-JTQLQIEISA-N 1 0 207.317 2.967 50 10 BFCARO CC1CC[NH+](Cc2ccc(N)cc2)CC1 ZINC000000801747 168184178 /nfs/dbraw/zinc/18/41/78/168184178.db2.gz UJZKENORBCZXBM-UHFFFAOYSA-N 1 0 204.317 2.501 50 10 BFCARO CN(C)c1ccc(C[NH2+]Cc2ccco2)cc1 ZINC000000265974 342681639 /nfs/dbraw/zinc/68/16/39/342681639.db2.gz CTIJIFPFXXKIKH-UHFFFAOYSA-N 1 0 230.311 2.635 50 10 BFCARO Nc1ccc(C[NH+]2CCCCCC2)cc1 ZINC000000801298 342692871 /nfs/dbraw/zinc/69/28/71/342692871.db2.gz SGMPFYOXEVRSHS-UHFFFAOYSA-N 1 0 204.317 2.645 50 10 BFCARO CCOc1cccc(C[NH+]2CCCCC2)c1O ZINC000004987774 342755567 /nfs/dbraw/zinc/75/55/67/342755567.db2.gz MZQSFDCOOPAHRB-UHFFFAOYSA-N 1 0 235.327 2.777 50 10 BFCARO CC[NH+](CC)Cc1c(O)cccc1Cl ZINC000162567866 384645452 /nfs/dbraw/zinc/64/54/52/384645452.db2.gz SEVRVSNAVDHAMU-UHFFFAOYSA-N 1 0 213.708 2.887 50 10 BFCARO C[NH2+]Cc1ccc(N2CCCC[C@H]2C)cc1 ZINC000032919575 132335755 /nfs/dbraw/zinc/33/57/55/132335755.db2.gz GVLPZFULNVJERP-GFCCVEGCSA-N 1 0 218.344 2.785 50 10 BFCARO C[NH2+]Cc1ccc(N2CCC(C)CC2)cc1 ZINC000032919562 132335899 /nfs/dbraw/zinc/33/58/99/132335899.db2.gz LDJWJNLFXWFVPE-UHFFFAOYSA-N 1 0 218.344 2.642 50 10 BFCARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](C)C2)c1 ZINC000000276845 175157131 /nfs/dbraw/zinc/15/71/31/175157131.db2.gz AZTSPONHWYJLOA-NSHDSACASA-N 1 0 235.327 2.633 50 10 BFCARO COc1cccc(C[NH+]2CCCCCC2)c1O ZINC000004988991 175257723 /nfs/dbraw/zinc/25/77/23/175257723.db2.gz UBJZFFUEVPDZLP-UHFFFAOYSA-N 1 0 235.327 2.777 50 10 BFCARO Cc1cc(C[NH3+])c(C)n1-c1cccc(F)c1 ZINC000034936137 343280947 /nfs/dbraw/zinc/28/09/47/343280947.db2.gz UCJWJLCPJHJSSV-UHFFFAOYSA-N 1 0 218.275 2.692 50 10 BFCARO Cc1oc2ccc(O)c(C[NH+](C)C)c2c1[C@H](C)O ZINC000022147247 343911683 /nfs/dbraw/zinc/91/16/83/343911683.db2.gz JPDWRGSLRNWIFT-QMMMGPOBSA-N 1 0 249.310 2.562 50 10 BFCARO Oc1ccc(Cl)cc1C[NH2+]Cc1ccco1 ZINC000004700398 183274158 /nfs/dbraw/zinc/27/41/58/183274158.db2.gz VVEGPKWEXYDYTF-UHFFFAOYSA-N 1 0 237.686 2.928 50 10 BFCARO C[C@H]([NH2+]Cc1cccnc1)c1ccccc1O ZINC000020140781 384584961 /nfs/dbraw/zinc/58/49/61/384584961.db2.gz HZVZGXOBCLOUQU-NSHDSACASA-N 1 0 228.295 2.638 50 10 BFCARO C[C@@H]1CCCCN1c1ccc(C[NH3+])cc1 ZINC000002538832 132315067 /nfs/dbraw/zinc/31/50/67/132315067.db2.gz MWEYRDMMAFUJNL-LLVKDONJSA-N 1 0 204.317 2.524 50 10 BFCARO C[C@@H]([NH3+])c1ccc(N2CCCCC2)cc1 ZINC000004343027 132316288 /nfs/dbraw/zinc/31/62/88/132316288.db2.gz TZRGEQLNGUDZDO-LLVKDONJSA-N 1 0 204.317 2.697 50 10 BFCARO C[C@@H]([NH3+])c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000013518466 132321927 /nfs/dbraw/zinc/32/19/27/132321927.db2.gz SFAHERZIKBIHIW-NWDGAFQWSA-N 1 0 218.344 2.943 50 10 BFCARO C[C@H]([NH3+])c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000071024939 132391185 /nfs/dbraw/zinc/39/11/85/132391185.db2.gz SFAHERZIKBIHIW-NEPJUHHUSA-N 1 0 218.344 2.943 50 10 BFCARO CC[C@@H](C)c1ccc(O)c(C[NH+](C)C)c1 ZINC000016698721 170804442 /nfs/dbraw/zinc/80/44/42/170804442.db2.gz XVRNWBQOSSXSAT-SNVBAGLBSA-N 1 0 207.317 2.967 50 10 BFCARO C[C@H]1CCC[N@H+](CCc2ccc(N)cc2)C1 ZINC000011570434 177100076 /nfs/dbraw/zinc/10/00/76/177100076.db2.gz AHJKXDIEAYBVMI-LBPRGKRZSA-N 1 0 218.344 2.543 50 10 BFCARO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(N)cc2)C1 ZINC000008703256 177358588 /nfs/dbraw/zinc/35/85/88/177358588.db2.gz UQBCWNFSFGRHHS-STQMWFEESA-N 1 0 248.370 2.626 50 10 BFCARO CCCN1CCCc2cc(C[NH2+]C)ccc21 ZINC000000846376 534915916 /nfs/dbraw/zinc/91/59/16/534915916.db2.gz GSNMWFIWSGPSCG-UHFFFAOYSA-N 1 0 218.344 2.569 50 10 BFCARO CC[N@@H+]1CCCC[C@H]1CCOc1ccc(N)cc1 ZINC000009239377 342810982 /nfs/dbraw/zinc/81/09/82/342810982.db2.gz RUPCADOONQYYTE-AWEZNQCLSA-N 1 0 248.370 2.912 50 10 BFCARO Cc1cc(C[NH3+])c(C)n1-c1cccc(C)c1 ZINC000011851002 179000335 /nfs/dbraw/zinc/00/03/35/179000335.db2.gz NAYZTIKRWQGXEZ-UHFFFAOYSA-N 1 0 214.312 2.861 50 10 BFCARO CN(c1ccc(C[NH3+])cc1)C1CCCCC1 ZINC000019865418 384544553 /nfs/dbraw/zinc/54/45/53/384544553.db2.gz AYVQVJAAHBBROI-UHFFFAOYSA-N 1 0 218.344 2.914 50 10 BFCARO CC[n+]1c(/C=C/N(C)C)sc2ccccc21 ZINC000049722546 384561042 /nfs/dbraw/zinc/56/10/42/384561042.db2.gz UYNXHUOESPMDFA-UHFFFAOYSA-N 1 0 233.360 2.741 50 10 BFCARO CC(C)(C)c1cc(O)c(O)c(C[NH+]2CCCC2)c1 ZINC000009737402 388442067 /nfs/dbraw/zinc/44/20/67/388442067.db2.gz RIBNSXIDRSRKHB-UHFFFAOYSA-N 1 0 249.354 2.991 50 10 BFCARO C[C@H]([NH3+])c1ccc(N2CCCCC2)cc1 ZINC000002538758 132315063 /nfs/dbraw/zinc/31/50/63/132315063.db2.gz TZRGEQLNGUDZDO-NSHDSACASA-N 1 0 204.317 2.697 50 10 BFCARO C[C@H]([NH3+])c1ccc(N2CCC(C)CC2)cc1 ZINC000002538850 132315240 /nfs/dbraw/zinc/31/52/40/132315240.db2.gz TWSCIOBPDLQSBM-LBPRGKRZSA-N 1 0 218.344 2.943 50 10 BFCARO C[NH2+]Cc1ccc(N2CCC[C@H](C)C2)cc1 ZINC000032919560 132335798 /nfs/dbraw/zinc/33/57/98/132335798.db2.gz AMCUQAINHUGSDB-LBPRGKRZSA-N 1 0 218.344 2.642 50 10 BFCARO CC[C@H](C)[NH2+]Cc1ccc(N(C)C)cc1 ZINC000005823234 171343069 /nfs/dbraw/zinc/34/30/69/171343069.db2.gz LFZQUASVCQIKLJ-NSHDSACASA-N 1 0 206.333 2.641 50 10 BFCARO COc1ccc2[nH+]c3ccccc3c(N)c2c1 ZINC000004401017 175230038 /nfs/dbraw/zinc/23/00/38/175230038.db2.gz MPQHRPVQJUEINF-UHFFFAOYSA-N 1 0 224.263 2.979 50 10 BFCARO Oc1ccccc1C[NH+]1CCCCCC1 ZINC000004672654 183302477 /nfs/dbraw/zinc/30/24/77/183302477.db2.gz XZDFNUXKMYALTN-UHFFFAOYSA-N 1 0 205.301 2.768 50 10 BFCARO CN(C)c1ccc([C@H]2CCCCC[NH2+]2)cc1 ZINC000003734841 384026830 /nfs/dbraw/zinc/02/68/30/384026830.db2.gz BMOCNWFSKKENGB-CQSZACIVSA-N 1 0 218.344 2.957 50 10 BFCARO CCN(CC)c1ccc([C@H]2CCC[NH2+]2)cc1 ZINC000003732383 384026059 /nfs/dbraw/zinc/02/60/59/384026059.db2.gz SQSHIRFCCMHEQW-CQSZACIVSA-N 1 0 218.344 2.957 50 10 BFCARO NNc1c2ccccc2[nH+]c2ccccc21 ZINC000004271993 397922864 /nfs/dbraw/zinc/92/28/64/397922864.db2.gz SVANEUDZNISLJD-UHFFFAOYSA-N 1 0 209.252 2.674 50 10 BFCARO CC[NH+](CC)c1ccc2c(c1)CCCN2 ZINC000002475162 169805103 /nfs/dbraw/zinc/80/51/03/169805103.db2.gz FYGOFJOKQVNYIE-UHFFFAOYSA-N 1 0 204.317 2.891 50 10 BFCARO CCN(CC)c1ccc([C@@H]2CCC[NH2+]2)cc1 ZINC000002582609 169805205 /nfs/dbraw/zinc/80/52/05/169805205.db2.gz SQSHIRFCCMHEQW-AWEZNQCLSA-N 1 0 218.344 2.957 50 10 BFCARO CN(C)c1ccc([C@@H]2CCCCC[NH2+]2)cc1 ZINC000002582646 342725766 /nfs/dbraw/zinc/72/57/66/342725766.db2.gz BMOCNWFSKKENGB-AWEZNQCLSA-N 1 0 218.344 2.957 50 10 BFCARO Oc1ccc(Cl)cc1C[NH2+]Cc1cccnc1 ZINC000000819554 183273194 /nfs/dbraw/zinc/27/31/94/183273194.db2.gz LYQTWMKUOWGJJM-UHFFFAOYSA-N 1 0 248.713 2.730 50 10 BFCARO N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O ZINC000003861459 384030825 /nfs/dbraw/zinc/03/08/25/384030825.db2.gz AYWYBCRYWKVVBR-UHFFFAOYSA-N 1 0 235.222 2.947 50 10 BFCARO CCC[C@H]1COCC[N@@H+]1Cc1cccc(C)c1O ZINC000065372924 385304219 /nfs/dbraw/zinc/30/42/19/385304219.db2.gz STJVLAFCZPPDSN-AWEZNQCLSA-N 1 0 249.354 2.702 50 10 BFCARO C[C@H]1CCCCN1c1ccc(C[NH3+])cc1 ZINC000012357658 132321051 /nfs/dbraw/zinc/32/10/51/132321051.db2.gz MWEYRDMMAFUJNL-NSHDSACASA-N 1 0 204.317 2.524 50 10 BFCARO CCOC(=O)C(=NNc1ccccc1)C(C)=[NH2+] ZINC000033940555 170183616 /nfs/dbraw/zinc/18/36/16/170183616.db2.gz MWZFJJCRZIMLME-DVRQTUGZSA-N 1 0 233.271 2.524 50 10 BFCARO COc1cccc(C[N@@H+]2CCC[C@@H](C)C2)c1O ZINC000004988818 175257956 /nfs/dbraw/zinc/25/79/56/175257956.db2.gz LWFQMLNWGPVHCD-LLVKDONJSA-N 1 0 235.327 2.633 50 10 BFCARO Cc1cc(O)c(CN2CCOCC2)cc1C(C)C ZINC000012942822 178195384 /nfs/dbraw/zinc/19/53/84/178195384.db2.gz CZGCYUAUMBNGSU-UHFFFAOYSA-N 1 0 249.354 2.656 50 10 BFCARO CC[NH+](CC)CCn1ccc2cc(N)ccc21 ZINC000036949992 343328441 /nfs/dbraw/zinc/32/84/41/343328441.db2.gz MTSAYXKCMXEULK-UHFFFAOYSA-N 1 0 231.343 2.565 50 10 BFCARO Cc1cccc(C[NH+]2CCCCC2)c1O ZINC000015442140 179074259 /nfs/dbraw/zinc/07/42/59/179074259.db2.gz FEERRNJKQAIDCJ-UHFFFAOYSA-N 1 0 205.301 2.687 50 10 BFCARO c1cc(C[NH2+][C@H]2CCCSC2)cc2c1OCC2 ZINC000098018522 183368274 /nfs/dbraw/zinc/36/82/74/183368274.db2.gz LSKGSBCOROOVRB-ZDUSSCGKSA-N 1 0 249.379 2.607 50 10 BFCARO c1cc(C[NH2+][C@@H]2CCCSC2)cc2c1OCC2 ZINC000098018521 183368657 /nfs/dbraw/zinc/36/86/57/183368657.db2.gz LSKGSBCOROOVRB-CYBMUJFWSA-N 1 0 249.379 2.607 50 10 BFCARO C[C@@H]([NH3+])c1ccc(N2CCC(C)CC2)cc1 ZINC000012345338 132320980 /nfs/dbraw/zinc/32/09/80/132320980.db2.gz TWSCIOBPDLQSBM-GFCCVEGCSA-N 1 0 218.344 2.943 50 10 BFCARO C[NH2+][C@H](C)c1ccc(N2CCCC2)c(F)c1 ZINC000020550881 173448432 /nfs/dbraw/zinc/44/84/32/173448432.db2.gz NVKWMQLRKWJIGI-SNVBAGLBSA-N 1 0 222.307 2.706 50 10 BFCARO COc1ccc2[nH+]c3cc(N)ccc3c(N)c2c1 ZINC000005586893 175230290 /nfs/dbraw/zinc/23/02/90/175230290.db2.gz COELTKVWLJSURO-UHFFFAOYSA-N 1 0 239.278 2.561 50 10 BFCARO COc1cccc(-n2c(C)cc(C[NH3+])c2C)c1 ZINC000011851025 175238440 /nfs/dbraw/zinc/23/84/40/175238440.db2.gz QSFBBUOHGSPUSL-UHFFFAOYSA-N 1 0 230.311 2.561 50 10 BFCARO Cc1cc(CC[NH3+])c(C)n1-c1ccccc1 ZINC000003888948 342739121 /nfs/dbraw/zinc/73/91/21/342739121.db2.gz DWIMHBFTVNRUAY-UHFFFAOYSA-N 1 0 214.312 2.595 50 10 BFCARO Cc1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000004748058 342751499 /nfs/dbraw/zinc/75/14/99/342751499.db2.gz SMZFAZCVXCKGAC-UHFFFAOYSA-N 1 0 205.301 2.687 50 10 BFCARO CC[N@@H+](Cc1ccccc1O)CC1CC1 ZINC000095457112 398316546 /nfs/dbraw/zinc/31/65/46/398316546.db2.gz PRKXQJKKACYJAC-UHFFFAOYSA-N 1 0 205.301 2.624 50 10 BFCARO C[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O ZINC000020140778 342971554 /nfs/dbraw/zinc/97/15/54/342971554.db2.gz HZVZGXOBCLOUQU-LLVKDONJSA-N 1 0 228.295 2.638 50 10 BFCARO Cc1oc2ccc(O)c(C[NH+](C)C)c2c1[C@@H](C)O ZINC000022147243 350082105 /nfs/dbraw/zinc/08/21/05/350082105.db2.gz JPDWRGSLRNWIFT-MRVPVSSYSA-N 1 0 249.310 2.562 50 10 BFCARO CC[C@@H]([NH2+]C1CCC(O)CC1)c1ccccc1O ZINC000019918882 384560469 /nfs/dbraw/zinc/56/04/69/384560469.db2.gz YQIFGXBNIOBOQJ-ORHYLEIMSA-N 1 0 249.354 2.736 50 10 BFCARO CN(C)c1ccc(C[NH2+]C2CCCC2)cc1 ZINC000005078321 172551777 /nfs/dbraw/zinc/55/17/77/172551777.db2.gz DIOBOTNQVAJQMT-UHFFFAOYSA-N 1 0 218.344 2.785 50 10 BFCARO C[C@H]1CCC[N@H+](Cc2ccc(N)cc2)C1 ZINC000020191898 177101424 /nfs/dbraw/zinc/10/14/24/177101424.db2.gz SGENRNIJCPZVRA-NSHDSACASA-N 1 0 204.317 2.501 50 10 BFCARO Cc1cc(O)c(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1C ZINC000040161115 178197142 /nfs/dbraw/zinc/19/71/42/178197142.db2.gz CRRXWCIQLGBUMC-BETUJISGSA-N 1 0 249.354 2.618 50 10 BFCARO Nc1ccc(OCC[NH+]2CCCCCC2)cc1 ZINC000004938424 342754694 /nfs/dbraw/zinc/75/46/94/342754694.db2.gz MFOKCYABYSJZOD-UHFFFAOYSA-N 1 0 234.343 2.524 50 10 BFCARO Nc1ccc(OC2CC[NH+](C3CCC3)CC2)cc1 ZINC000059815086 343713711 /nfs/dbraw/zinc/71/37/11/343713711.db2.gz CKZDBHBPTICGST-UHFFFAOYSA-N 1 0 246.354 2.665 50 10 BFCARO C[NH+](C)CCC1(c2ccc(O)c(O)c2)CCCC1 ZINC000000379341 172428086 /nfs/dbraw/zinc/42/80/86/172428086.db2.gz COLMUKZUAQOADV-UHFFFAOYSA-N 1 0 249.354 2.861 50 10 BFCARO C[NH2+]Cc1cc(C)n(-c2ccccc2)c1C ZINC000036923359 173385877 /nfs/dbraw/zinc/38/58/77/173385877.db2.gz GACAYHPMVNHLIB-UHFFFAOYSA-N 1 0 214.312 2.814 50 10 BFCARO C[NH2+]Cc1cc(C)n(-c2ccccc2OC)c1C ZINC000061714971 173385925 /nfs/dbraw/zinc/38/59/25/173385925.db2.gz UHCOESCUPJMSEK-UHFFFAOYSA-N 1 0 244.338 2.822 50 10 BFCARO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](C)C2)c1 ZINC000000276847 175157006 /nfs/dbraw/zinc/15/70/06/175157006.db2.gz AZTSPONHWYJLOA-LLVKDONJSA-N 1 0 235.327 2.633 50 10 BFCARO C[C@H]1CCCC[N@@H+]1CCc1ccc(N)cc1 ZINC000011570436 177076092 /nfs/dbraw/zinc/07/60/92/177076092.db2.gz UCJXEUGMLUYMTA-LBPRGKRZSA-N 1 0 218.344 2.686 50 10 BFCARO Nc1ccc(Nc2[nH]c3ccccc3[nH+]2)cc1 ZINC000008467127 342799154 /nfs/dbraw/zinc/79/91/54/342799154.db2.gz QTKVVJXYEASQLY-UHFFFAOYSA-N 1 0 224.267 2.889 50 10 BFCARO Cc1cc(C[NH3+])c(C)n1-c1ccc(F)c(F)c1 ZINC000034936144 343280970 /nfs/dbraw/zinc/28/09/70/343280970.db2.gz XKSPGORRNMHELA-UHFFFAOYSA-N 1 0 236.265 2.831 50 10 BFCARO CC(C)(C)Oc1ccc(N2CCC[NH2+]CC2)cc1 ZINC000035298400 343292848 /nfs/dbraw/zinc/29/28/48/343292848.db2.gz VRQVRHSNFUCHAI-UHFFFAOYSA-N 1 0 248.370 2.664 50 10 BFCARO CC[NH2+]Cc1cc(-c2cccnc2)ccc1O ZINC000014988498 363384497 /nfs/dbraw/zinc/38/44/97/363384497.db2.gz PFNDGFIPODIMDJ-UHFFFAOYSA-N 1 0 228.295 2.564 50 10 BFCARO OCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000004854974 183080445 /nfs/dbraw/zinc/08/04/45/183080445.db2.gz FGDNLOYCZDEEQP-UHFFFAOYSA-N 1 0 238.290 2.792 50 10 BFCARO Oc1ccccc1C[NH2+]CCc1ccccc1 ZINC000001683217 183303188 /nfs/dbraw/zinc/30/31/88/183303188.db2.gz YPHHNRQCFHGFFR-UHFFFAOYSA-N 1 0 227.307 2.725 50 10 BFCARO C[C@H]1C[C@H](C)C[NH+](c2ccc(N)cc2)C1 ZINC000004678724 132316744 /nfs/dbraw/zinc/31/67/44/132316744.db2.gz OASMPJKZOCFNCC-QWRGUYRKSA-N 1 0 204.317 2.751 50 10 BFCARO C[NH2+][C@@H](C)c1ccc(N2CCCC2)c(F)c1 ZINC000020550879 397966728 /nfs/dbraw/zinc/96/67/28/397966728.db2.gz NVKWMQLRKWJIGI-JTQLQIEISA-N 1 0 222.307 2.706 50 10 BFCARO C[N@@H+]1CCCC[C@@H]1CCOc1ccc(N)cc1 ZINC000009239371 173004187 /nfs/dbraw/zinc/00/41/87/173004187.db2.gz PDNZRWSULLVICQ-CYBMUJFWSA-N 1 0 234.343 2.522 50 10 BFCARO C[C@@H]1CCCC[N@@H+]1Cc1ccc(N)cc1 ZINC000000818936 176074416 /nfs/dbraw/zinc/07/44/16/176074416.db2.gz AJNSSUGFLMSCJD-LLVKDONJSA-N 1 0 204.317 2.643 50 10 BFCARO C[C@H]1CCCC[N@@H+]1Cc1ccc(N)cc1 ZINC000000818935 177076998 /nfs/dbraw/zinc/07/69/98/177076998.db2.gz AJNSSUGFLMSCJD-NSHDSACASA-N 1 0 204.317 2.643 50 10 BFCARO