smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc2[nH]c(N3CC[NH2+]CC3)[nH+]cc-2c1=O ZINC000000013627 535784538 /nfs/dbraw/zinc/78/45/38/535784538.db2.gz SJEYIDQUMDYXNS-UHFFFAOYSA-N 2 2 247.302 -0.138 50 0 BBAALP Nn1c(Cn2cc[nH+]c2)nnc1Cn1cc[nH+]c1 ZINC000000141306 385216281 /nfs/dbraw/zinc/21/62/81/385216281.db2.gz MHLOVJAHALILDE-UHFFFAOYSA-N 2 2 244.262 -0.519 50 0 BBAALP C[NH+]1CCN(c2cc(N)[nH+]c(N)n2)CC1 ZINC000000205303 536419636 /nfs/dbraw/zinc/41/96/36/536419636.db2.gz RBHNSRTVBDSNLG-UHFFFAOYSA-N 2 2 208.269 -0.607 50 0 in-vivo BBAALP CC[NH+]1CCC2(CC1)[NH2+]C(CO)(CO)CO2 ZINC000000214770 345724725 /nfs/dbraw/zinc/72/47/25/345724725.db2.gz IMUXYDQGHXGNFX-UHFFFAOYSA-N 2 2 230.308 -0.858 50 0 BBAALP CC(C)[NH+]1CCC2(CC1)[NH2+]C(CO)(CO)CO2 ZINC000000214774 188099491 /nfs/dbraw/zinc/09/94/91/188099491.db2.gz XTXJTKRCPATEDA-UHFFFAOYSA-N 2 2 244.335 -0.470 50 0 BBAALP OCC[NH+](CCO)CCOc1cc[nH+]cc1 ZINC000000383847 344740392 /nfs/dbraw/zinc/74/03/92/344740392.db2.gz QRWGXMQTMOPKOU-UHFFFAOYSA-N 2 2 226.276 -0.253 50 0 BBAALP Cc1[nH+]ccn1CCc1nc(N)nc(N)[nH+]1 ZINC000000612652 180261191 /nfs/dbraw/zinc/26/11/91/180261191.db2.gz DRQWQDPSMJHCCM-UHFFFAOYSA-N 2 2 219.252 -0.216 50 0 BBAALP C[NH+](C)CCS(=O)(=O)CC[NH+](C)C ZINC000001722064 387241172 /nfs/dbraw/zinc/24/11/72/387241172.db2.gz FCBJVOZYKFHOSO-UHFFFAOYSA-N 2 2 208.327 -0.476 50 0 BBAALP C[NH+](C)CCC[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000004159076 384041706 /nfs/dbraw/zinc/04/17/06/384041706.db2.gz UBHGENRARYNHMB-SECBINFHSA-N 2 2 220.338 -0.285 50 0 BBAALP C[NH+](C)CCC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000004159077 384040823 /nfs/dbraw/zinc/04/08/23/384040823.db2.gz UBHGENRARYNHMB-VIFPVBQESA-N 2 2 220.338 -0.285 50 0 BBAALP CC[C@@H](C)[C@H]([NH3+])C(=O)NCC[NH+]1CCOCC1 ZINC000004239959 342745164 /nfs/dbraw/zinc/74/51/64/342745164.db2.gz YNMUTYLWSRFTPX-MNOVXSKESA-N 2 2 243.351 -0.192 50 0 BBAALP CC[C@H](C)[C@H]([NH3+])C(=O)NCC[NH+]1CCOCC1 ZINC000004239960 171395476 /nfs/dbraw/zinc/39/54/76/171395476.db2.gz YNMUTYLWSRFTPX-QWRGUYRKSA-N 2 2 243.351 -0.192 50 0 in-vitro BBAALP CC[C@@H](C)[C@@H]([NH3+])C(=O)NCC[NH+]1CCOCC1 ZINC000004239961 342745047 /nfs/dbraw/zinc/74/50/47/342745047.db2.gz YNMUTYLWSRFTPX-GHMZBOCLSA-N 2 2 243.351 -0.192 50 0 BBAALP CC[C@H](C)[C@@H]([NH3+])C(=O)NCC[NH+]1CCOCC1 ZINC000004239962 171370858 /nfs/dbraw/zinc/37/08/58/171370858.db2.gz YNMUTYLWSRFTPX-WDEREUQCSA-N 2 2 243.351 -0.192 50 0 BBAALP O=C(NCC[NH+]1CCOCC1)C1CC[NH2+]CC1 ZINC000004298661 182186885 /nfs/dbraw/zinc/18/68/85/182186885.db2.gz BOZAPDLORSPREV-UHFFFAOYSA-N 2 2 241.335 -0.566 50 0 BBAALP C[NH+]1CCN(C(=O)[C@@H]2CCCC[NH2+]2)CC1 ZINC000004312783 173070344 /nfs/dbraw/zinc/07/03/44/173070344.db2.gz FYWRPAOGEFKWIK-JTQLQIEISA-N 2 2 211.309 -0.098 50 0 BBAALP C[NH+]1CCN(C(=O)[C@H]2CCCC[NH2+]2)CC1 ZINC000004312784 173072033 /nfs/dbraw/zinc/07/20/33/173072033.db2.gz FYWRPAOGEFKWIK-SNVBAGLBSA-N 2 2 211.309 -0.098 50 0 BBAALP CC[C@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO ZINC000006411960 384152695 /nfs/dbraw/zinc/15/26/95/384152695.db2.gz AEUTYOVWOVBAKS-AOOOYVTPSA-N 2 2 204.314 -0.293 50 0 investigational BBAALP C[N@H+]1CCc2c(c(=O)[nH]c3[nH+]c(N)nc(N)c23)C1 ZINC000009110105 173168665 /nfs/dbraw/zinc/16/86/65/173168665.db2.gz JAZNIIKUFOQZOF-UHFFFAOYSA-N 2 2 246.274 -0.530 50 0 BBAALP C[N@@H+]1CCc2c(c(=O)[nH]c3[nH+]c(N)nc(N)c23)C1 ZINC000009110105 173168663 /nfs/dbraw/zinc/16/86/63/173168663.db2.gz JAZNIIKUFOQZOF-UHFFFAOYSA-N 2 2 246.274 -0.530 50 0 BBAALP [NH3+]CCC[NH+]1CCN(c2ncccn2)CC1 ZINC000011953187 132321136 /nfs/dbraw/zinc/32/11/36/132321136.db2.gz BCPGGRWLIFPTLE-UHFFFAOYSA-N 2 2 221.308 -0.053 50 0 BBAALP CC[NH+](CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH3+])[C@@H]1O ZINC000012483655 370880036 /nfs/dbraw/zinc/88/00/36/370880036.db2.gz OMDPIBRVPJFEQP-GRDBIXFFSA-N 2 2 216.281 -0.860 50 0 biogenic,in-vitro BBAALP C1CN2C[NH+](C1)CCN1CCC[N@H+](C1)CC2 ZINC000019319127 188106856 /nfs/dbraw/zinc/10/68/56/188106856.db2.gz ZJCWEHQOOSNWTF-UHFFFAOYSA-N 2 2 224.352 -0.070 50 0 BBAALP C1CN2C[NH+](C1)CCN1CCC[N@@H+](C1)CC2 ZINC000019319127 188106854 /nfs/dbraw/zinc/10/68/54/188106854.db2.gz ZJCWEHQOOSNWTF-UHFFFAOYSA-N 2 2 224.352 -0.070 50 0 BBAALP CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO ZINC000019364219 387518883 /nfs/dbraw/zinc/51/88/83/387518883.db2.gz AEUTYOVWOVBAKS-UWVGGRQHSA-N 2 2 204.314 -0.293 50 0 fda BBAALP CC[C@H](CO)[NH2+]CC[NH2+][C@H](CC)CO ZINC000019364221 384516008 /nfs/dbraw/zinc/51/60/08/384516008.db2.gz AEUTYOVWOVBAKS-NXEZZACHSA-N 2 2 204.314 -0.293 50 0 investigational BBAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1CCC[NH2+]1 ZINC000019409119 182186441 /nfs/dbraw/zinc/18/64/41/182186441.db2.gz CLHLYEMWZMODFD-JTQLQIEISA-N 2 2 227.308 -0.813 50 0 BBAALP O=C(NCC[NH+]1CCOCC1)[C@H]1CCC[NH2+]1 ZINC000019409121 182187214 /nfs/dbraw/zinc/18/72/14/182187214.db2.gz CLHLYEMWZMODFD-SNVBAGLBSA-N 2 2 227.308 -0.813 50 0 BBAALP CC(=O)N1CC[NH+](C2CC[NH2+]CC2)CC1 ZINC000019504848 187317469 /nfs/dbraw/zinc/31/74/69/187317469.db2.gz RVSCLCNGLFKLPR-UHFFFAOYSA-N 2 2 211.309 -0.098 50 0 BBAALP [NH3+]C1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000019816743 181343857 /nfs/dbraw/zinc/34/38/57/181343857.db2.gz LNIWUBDCNVSHNX-UHFFFAOYSA-N 2 2 227.308 -0.732 50 0 BBAALP [NH3+]C1CCN(CC[NH+]2CCOCC2)CC1 ZINC000019840630 181343237 /nfs/dbraw/zinc/34/32/37/181343237.db2.gz PDULOMYBMMGZIL-UHFFFAOYSA-N 2 2 213.325 -0.258 50 0 BBAALP C[NH+]1CCN(C(=O)N2CC[NH2+]CC2)CC1 ZINC000021963912 173069473 /nfs/dbraw/zinc/06/94/73/173069473.db2.gz FDARTJCIFLZHFJ-UHFFFAOYSA-N 2 2 212.297 -0.741 50 0 BBAALP C(C[NH+]1CCOCC1)OCC[NH+]1CCOCC1 ZINC000022000396 384724087 /nfs/dbraw/zinc/72/40/87/384724087.db2.gz ZMSQJSMSLXVTKN-UHFFFAOYSA-N 2 2 244.335 -0.333 50 0 BBAALP C[NH+]1CCN(Nc2[nH+]cnc3n[nH]cc32)CC1 ZINC000031808572 173092885 /nfs/dbraw/zinc/09/28/85/173092885.db2.gz PRGUNVHBINJUAR-UHFFFAOYSA-N 2 2 233.279 -0.073 50 0 BBAALP [NH3+][C@H]1CCCN(CC[NH+]2CCOCC2)C1 ZINC000031993142 343227589 /nfs/dbraw/zinc/22/75/89/343227589.db2.gz ABFKXZHGLYVTGS-NSHDSACASA-N 2 2 213.325 -0.258 50 0 BBAALP CC(C)[C@H]([NH3+])C(=O)N1CC[NH+](CCO)CC1 ZINC000035609636 343300491 /nfs/dbraw/zinc/30/04/91/343300491.db2.gz RCOPBNFYPOPZOB-JTQLQIEISA-N 2 2 229.324 -0.894 50 0 BBAALP CC(C)[C@@H]([NH3+])C(=O)N1CC[NH+](CCO)CC1 ZINC000035609637 383862826 /nfs/dbraw/zinc/86/28/26/383862826.db2.gz RCOPBNFYPOPZOB-SNVBAGLBSA-N 2 2 229.324 -0.894 50 0 BBAALP O=C([C@@H]1CCCC[NH2+]1)N1CC[NH+](CCO)CC1 ZINC000035609647 343300481 /nfs/dbraw/zinc/30/04/81/343300481.db2.gz NFWJRAXGSDEBKP-NSHDSACASA-N 2 2 241.335 -0.735 50 0 BBAALP O=C([C@H]1CCCC[NH2+]1)N1CC[NH+](CCO)CC1 ZINC000035609648 343300587 /nfs/dbraw/zinc/30/05/87/343300587.db2.gz NFWJRAXGSDEBKP-LLVKDONJSA-N 2 2 241.335 -0.735 50 0 BBAALP O=C([C@H]1CCC[NH2+]C1)N1CC[NH+](CCO)CC1 ZINC000035609649 343300522 /nfs/dbraw/zinc/30/05/22/343300522.db2.gz IEHCCENHGQHGQI-NSHDSACASA-N 2 2 241.335 -0.878 50 0 BBAALP O=C([C@@H]1CCC[NH2+]C1)N1CC[NH+](CCO)CC1 ZINC000035609650 343300432 /nfs/dbraw/zinc/30/04/32/343300432.db2.gz IEHCCENHGQHGQI-LLVKDONJSA-N 2 2 241.335 -0.878 50 0 BBAALP O=C(C1CC[NH2+]CC1)N1CC[NH+](CCO)CC1 ZINC000035609651 383863304 /nfs/dbraw/zinc/86/33/04/383863304.db2.gz WCNMQAPHYICCDL-UHFFFAOYSA-N 2 2 241.335 -0.878 50 0 BBAALP [NH3+]C1CC[NH+](C2CCS(=O)(=O)CC2)CC1 ZINC000036332113 181343807 /nfs/dbraw/zinc/34/38/07/181343807.db2.gz RLWFEECPMXQTJR-UHFFFAOYSA-N 2 2 232.349 -0.013 50 0 BBAALP [NH3+]C1CC[NH+](CC(=O)N2CCCC2=O)CC1 ZINC000036754508 181343185 /nfs/dbraw/zinc/34/31/85/181343185.db2.gz SZWPHBKUOJSONX-UHFFFAOYSA-N 2 2 225.292 -0.442 50 0 BBAALP O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CC[NH+](C2CC2)CC1 ZINC000037827016 358479383 /nfs/dbraw/zinc/47/93/83/358479383.db2.gz WTOYOSIORASZFO-QWRGUYRKSA-N 2 2 239.319 -0.984 50 0 BBAALP O=C([C@H]1C[C@H](O)C[NH2+]1)N1CC[NH+](C2CC2)CC1 ZINC000037827017 358479135 /nfs/dbraw/zinc/47/91/35/358479135.db2.gz WTOYOSIORASZFO-WDEREUQCSA-N 2 2 239.319 -0.984 50 0 BBAALP O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CC[NH+](C2CC2)CC1 ZINC000037827018 182625783 /nfs/dbraw/zinc/62/57/83/182625783.db2.gz WTOYOSIORASZFO-MNOVXSKESA-N 2 2 239.319 -0.984 50 0 BBAALP O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CC[NH+](C2CC2)CC1 ZINC000037827019 358478873 /nfs/dbraw/zinc/47/88/73/358478873.db2.gz WTOYOSIORASZFO-GHMZBOCLSA-N 2 2 239.319 -0.984 50 0 BBAALP c1nc(N2CC[NH2+]CC2)cc(N2CCOCC2)[nH+]1 ZINC000038478024 132346466 /nfs/dbraw/zinc/34/64/66/132346466.db2.gz OKHACSUHTKPBSQ-UHFFFAOYSA-N 2 2 249.318 -0.277 50 0 BBAALP CC(C)(C)OC(=O)N1C[C@@H]([NH3+])[C@H]([NH3+])C1 ZINC000039084927 384101283 /nfs/dbraw/zinc/10/12/83/384101283.db2.gz MOFRNGKMXMQTQR-RNFRBKRXSA-N 2 2 201.270 -0.108 50 0 BBAALP [NH3+][C@@H]1CCCN(CC[NH+]2CCOCC2)C1 ZINC000041029943 343412860 /nfs/dbraw/zinc/41/28/60/343412860.db2.gz ABFKXZHGLYVTGS-LLVKDONJSA-N 2 2 213.325 -0.258 50 0 BBAALP C[NH+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC1 ZINC000042783802 173071542 /nfs/dbraw/zinc/07/15/42/173071542.db2.gz FABAWXYNWLBAAF-UHFFFAOYSA-N 2 2 249.318 -0.557 50 0 BBAALP C[N@H+]1CCC[C@H](C[NH2+][C@@H]2CC(=O)NC2=O)C1 ZINC000044535903 173042763 /nfs/dbraw/zinc/04/27/63/173042763.db2.gz DTKYWPRTVGAMRO-RKDXNWHRSA-N 2 2 225.292 -0.667 50 0 BBAALP C[N@@H+]1CCC[C@H](C[NH2+][C@@H]2CC(=O)NC2=O)C1 ZINC000044535903 173042761 /nfs/dbraw/zinc/04/27/61/173042761.db2.gz DTKYWPRTVGAMRO-RKDXNWHRSA-N 2 2 225.292 -0.667 50 0 BBAALP C[N@H+]1CCC[C@@H](C[NH2+][C@@H]2CC(=O)NC2=O)C1 ZINC000044535905 187293229 /nfs/dbraw/zinc/29/32/29/187293229.db2.gz DTKYWPRTVGAMRO-DTWKUNHWSA-N 2 2 225.292 -0.667 50 0 BBAALP C[N@@H+]1CCC[C@@H](C[NH2+][C@@H]2CC(=O)NC2=O)C1 ZINC000044535905 187293227 /nfs/dbraw/zinc/29/32/27/187293227.db2.gz DTKYWPRTVGAMRO-DTWKUNHWSA-N 2 2 225.292 -0.667 50 0 BBAALP C(C[NH+]1CCOCC1)O[C@@H]1CC[NH2+]C1 ZINC000051782082 384684296 /nfs/dbraw/zinc/68/42/96/384684296.db2.gz GTZDJORKZZZBAM-SNVBAGLBSA-N 2 2 200.282 -0.303 50 0 BBAALP C(C[NH+]1CCOCC1)O[C@H]1CC[NH2+]C1 ZINC000051782084 188299845 /nfs/dbraw/zinc/29/98/45/188299845.db2.gz GTZDJORKZZZBAM-JTQLQIEISA-N 2 2 200.282 -0.303 50 0 BBAALP C[NH2+]Cc1cn(CC[NH+]2CCOCC2)nn1 ZINC000052377822 632395303 /nfs/dbraw/zinc/39/53/03/632395303.db2.gz CIEIPQGRBCKSFN-UHFFFAOYSA-N 2 2 225.296 -0.670 50 0 BBAALP COCC[N@@H+](C)CCNC(=[NH2+])NC1CC1 ZINC000061399654 174275233 /nfs/dbraw/zinc/27/52/33/174275233.db2.gz NLSGCIKXXJLRSA-UHFFFAOYSA-N 2 2 214.313 -0.159 50 0 BBAALP COCC[N@H+](C)CCNC(=[NH2+])NC1CC1 ZINC000061399654 174275232 /nfs/dbraw/zinc/27/52/32/174275232.db2.gz NLSGCIKXXJLRSA-UHFFFAOYSA-N 2 2 214.313 -0.159 50 0 BBAALP [NH3+]CC[C@@H]1CCC(=O)N1CC[NH+]1CCOCC1 ZINC000066352125 387264864 /nfs/dbraw/zinc/26/48/64/387264864.db2.gz KFNBFVDUUHYYJZ-NSHDSACASA-N 2 2 241.335 -0.342 50 0 BBAALP [NH3+]CC[C@H]1CCC(=O)N1CC[NH+]1CCOCC1 ZINC000066352127 387265666 /nfs/dbraw/zinc/26/56/66/387265666.db2.gz KFNBFVDUUHYYJZ-LLVKDONJSA-N 2 2 241.335 -0.342 50 0 BBAALP CC[NH+](CC)CC(=O)NCC[NH+]1CCOCC1 ZINC000068005869 134398290 /nfs/dbraw/zinc/39/82/90/134398290.db2.gz IUUREPBFPXCDQG-UHFFFAOYSA-N 2 2 243.351 -0.223 50 0 BBAALP C1C[NH2+]CCC[NH2+]CCNCC[NH2+]C1 ZINC000068604291 187272502 /nfs/dbraw/zinc/27/25/02/187272502.db2.gz YDVODBIDDSGKAD-UHFFFAOYSA-N 3 2 200.330 -0.861 50 0 BBAALP C[NH2+]CC[NH2+]CCCN(C)CC[NH2+]C ZINC000068604317 173355639 /nfs/dbraw/zinc/35/56/39/173355639.db2.gz ITDSSLRLBSRUBK-UHFFFAOYSA-N 3 2 202.346 -0.663 50 0 BBAALP Cn1cc[nH+]c1CN1CCC[C@H]([NH3+])C1=O ZINC000070061546 180741895 /nfs/dbraw/zinc/74/18/95/180741895.db2.gz UFDBBXOKHQGJBH-QMMMGPOBSA-N 2 2 208.265 -0.130 50 0 BBAALP Cn1cc[nH+]c1CN1CCC[C@@H]([NH3+])C1=O ZINC000070061547 384075587 /nfs/dbraw/zinc/07/55/87/384075587.db2.gz UFDBBXOKHQGJBH-MRVPVSSYSA-N 2 2 208.265 -0.130 50 0 BBAALP CC(C)([NH3+])c1cn(CC[NH+]2CCOCC2)nn1 ZINC000070118847 487639767 /nfs/dbraw/zinc/63/97/67/487639767.db2.gz MENCBILSCJBAIA-UHFFFAOYSA-N 2 2 239.323 -0.196 50 0 BBAALP Cn1cc[nH+]c1CN1CC[NH+](CCCO)CC1 ZINC000071879133 388447457 /nfs/dbraw/zinc/44/74/57/388447457.db2.gz BORLRJUHAHOVDD-UHFFFAOYSA-N 2 2 238.335 -0.080 50 0 BBAALP CN(C)c1cc(N2CC[NH2+]CC2)nc[nH+]1 ZINC000072202903 132396551 /nfs/dbraw/zinc/39/65/51/132396551.db2.gz XJISYERCUUFJRB-UHFFFAOYSA-N 2 2 207.281 -0.048 50 0 BBAALP CCC[N@@H+](C)CC(=O)NCC[NH+]1CCOCC1 ZINC000072269963 521476688 /nfs/dbraw/zinc/47/66/88/521476688.db2.gz PDUVUZNNKPAKFR-UHFFFAOYSA-N 2 2 243.351 -0.223 50 0 BBAALP CCC[N@H+](C)CC(=O)NCC[NH+]1CCOCC1 ZINC000072269963 521476680 /nfs/dbraw/zinc/47/66/80/521476680.db2.gz PDUVUZNNKPAKFR-UHFFFAOYSA-N 2 2 243.351 -0.223 50 0 BBAALP O[C@@]1(C[NH2+]Cc2cnn3cccnc23)CC[NH2+]C1 ZINC000077341956 183216098 /nfs/dbraw/zinc/21/60/98/183216098.db2.gz KNXYBMWGCDSXJR-LBPRGKRZSA-N 2 2 247.302 -0.457 50 0 BBAALP O[C@]1(C[NH2+]Cc2cnn3cccnc23)CC[NH2+]C1 ZINC000077341960 183251999 /nfs/dbraw/zinc/25/19/99/183251999.db2.gz KNXYBMWGCDSXJR-GFCCVEGCSA-N 2 2 247.302 -0.457 50 0 BBAALP Cc1nnnn1CCC[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077379208 488168064 /nfs/dbraw/zinc/16/80/64/488168064.db2.gz YJYOVTUDXHNIGG-WDEREUQCSA-N 2 2 236.323 -0.335 50 0 BBAALP Cc1nnnn1CCC[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077379208 488168059 /nfs/dbraw/zinc/16/80/59/488168059.db2.gz YJYOVTUDXHNIGG-WDEREUQCSA-N 2 2 236.323 -0.335 50 0 BBAALP C[N@H+]1CCO[C@H](CNC(=[NH2+])NC2CC2)C1 ZINC000082393519 173107726 /nfs/dbraw/zinc/10/77/26/173107726.db2.gz ZZPPNSXGVXLAKU-SECBINFHSA-N 2 2 212.297 -0.407 50 0 BBAALP C[N@@H+]1CCO[C@H](CNC(=[NH2+])NC2CC2)C1 ZINC000082393519 173107724 /nfs/dbraw/zinc/10/77/24/173107724.db2.gz ZZPPNSXGVXLAKU-SECBINFHSA-N 2 2 212.297 -0.407 50 0 BBAALP Nc1cc(N2CC[NH+](CCO)CC2)nc[nH+]1 ZINC000082427513 384681447 /nfs/dbraw/zinc/68/14/47/384681447.db2.gz ANMSFZFVBOMIMF-UHFFFAOYSA-N 2 2 223.280 -0.827 50 0 BBAALP C[C@H]([NH3+])c1nnc(CC[NH+]2CCOCC2)[nH]1 ZINC000082751655 384712287 /nfs/dbraw/zinc/71/22/87/384712287.db2.gz KNLDMKKQPGYIEB-QMMMGPOBSA-N 2 2 225.296 -0.301 50 0 BBAALP C[C@@H]([NH3+])c1nnc(CC[NH+]2CCOCC2)[nH]1 ZINC000082751656 384711543 /nfs/dbraw/zinc/71/15/43/384711543.db2.gz KNLDMKKQPGYIEB-MRVPVSSYSA-N 2 2 225.296 -0.301 50 0 BBAALP O[C@@H](Cn1cc[nH+]c1)CN1CC[NH2+]CC1 ZINC000083814926 487938052 /nfs/dbraw/zinc/93/80/52/487938052.db2.gz BKSKDPSUAHSMSD-SNVBAGLBSA-N 2 2 210.281 -0.851 50 0 BBAALP O[C@H](Cn1cc[nH+]c1)CN1CC[NH2+]CC1 ZINC000083814927 487938128 /nfs/dbraw/zinc/93/81/28/487938128.db2.gz BKSKDPSUAHSMSD-JTQLQIEISA-N 2 2 210.281 -0.851 50 0 BBAALP c1cc(N2CC[NH2+]CC2)nc(N2CCOCC2)[nH+]1 ZINC000084576141 398068195 /nfs/dbraw/zinc/06/81/95/398068195.db2.gz BLXRSUWLDAYMPT-UHFFFAOYSA-N 2 2 249.318 -0.277 50 0 BBAALP [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000085358350 527351546 /nfs/dbraw/zinc/35/15/46/527351546.db2.gz JSIGKWPLQBCFKJ-WDEREUQCSA-N 2 2 241.335 -0.750 50 0 BBAALP [NH3+][C@@H]1CCC[C@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000085358353 527357784 /nfs/dbraw/zinc/35/77/84/527357784.db2.gz JSIGKWPLQBCFKJ-GHMZBOCLSA-N 2 2 241.335 -0.750 50 0 BBAALP [NH3+][C@H]1CCC[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000085358355 527402942 /nfs/dbraw/zinc/40/29/42/527402942.db2.gz JSIGKWPLQBCFKJ-QWRGUYRKSA-N 2 2 241.335 -0.750 50 0 BBAALP [NH3+][C@H]1CCC[C@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000085358357 527407511 /nfs/dbraw/zinc/40/75/11/527407511.db2.gz JSIGKWPLQBCFKJ-MNOVXSKESA-N 2 2 241.335 -0.750 50 0 BBAALP [NH3+]CCc1n[nH]c([C@@H]2C[N@H+]3CCC[C@@H]3CO2)n1 ZINC000091723853 384141052 /nfs/dbraw/zinc/14/10/52/384141052.db2.gz RWFFRTLYWXYVCK-BDAKNGLRSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1n[nH]c([C@@H]2C[N@@H+]3CCC[C@@H]3CO2)n1 ZINC000091723853 384141050 /nfs/dbraw/zinc/14/10/50/384141050.db2.gz RWFFRTLYWXYVCK-BDAKNGLRSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1nc([C@@H]2C[N@H+]3CCC[C@@H]3CO2)n[nH]1 ZINC000091723853 384141047 /nfs/dbraw/zinc/14/10/47/384141047.db2.gz RWFFRTLYWXYVCK-BDAKNGLRSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1nc([C@@H]2C[N@@H+]3CCC[C@@H]3CO2)n[nH]1 ZINC000091723853 384141044 /nfs/dbraw/zinc/14/10/44/384141044.db2.gz RWFFRTLYWXYVCK-BDAKNGLRSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1n[nH]c([C@@H]2C[N@H+]3CCC[C@H]3CO2)n1 ZINC000091723855 384141294 /nfs/dbraw/zinc/14/12/94/384141294.db2.gz RWFFRTLYWXYVCK-IUCAKERBSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1n[nH]c([C@@H]2C[N@@H+]3CCC[C@H]3CO2)n1 ZINC000091723855 384141292 /nfs/dbraw/zinc/14/12/92/384141292.db2.gz RWFFRTLYWXYVCK-IUCAKERBSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1nc([C@@H]2C[N@H+]3CCC[C@H]3CO2)n[nH]1 ZINC000091723855 384141290 /nfs/dbraw/zinc/14/12/90/384141290.db2.gz RWFFRTLYWXYVCK-IUCAKERBSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1nc([C@@H]2C[N@@H+]3CCC[C@H]3CO2)n[nH]1 ZINC000091723855 384141288 /nfs/dbraw/zinc/14/12/88/384141288.db2.gz RWFFRTLYWXYVCK-IUCAKERBSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1n[nH]c([C@H]2C[N@H+]3CCC[C@@H]3CO2)n1 ZINC000091723857 384141104 /nfs/dbraw/zinc/14/11/04/384141104.db2.gz RWFFRTLYWXYVCK-RKDXNWHRSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1n[nH]c([C@H]2C[N@@H+]3CCC[C@@H]3CO2)n1 ZINC000091723857 384141101 /nfs/dbraw/zinc/14/11/01/384141101.db2.gz RWFFRTLYWXYVCK-RKDXNWHRSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1nc([C@H]2C[N@H+]3CCC[C@@H]3CO2)n[nH]1 ZINC000091723857 384141099 /nfs/dbraw/zinc/14/10/99/384141099.db2.gz RWFFRTLYWXYVCK-RKDXNWHRSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1nc([C@H]2C[N@@H+]3CCC[C@@H]3CO2)n[nH]1 ZINC000091723857 384141097 /nfs/dbraw/zinc/14/10/97/384141097.db2.gz RWFFRTLYWXYVCK-RKDXNWHRSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1n[nH]c([C@H]2C[N@H+]3CCC[C@H]3CO2)n1 ZINC000091723860 384140060 /nfs/dbraw/zinc/14/00/60/384140060.db2.gz RWFFRTLYWXYVCK-DTWKUNHWSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1n[nH]c([C@H]2C[N@@H+]3CCC[C@H]3CO2)n1 ZINC000091723860 384140054 /nfs/dbraw/zinc/14/00/54/384140054.db2.gz RWFFRTLYWXYVCK-DTWKUNHWSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1nc([C@H]2C[N@H+]3CCC[C@H]3CO2)n[nH]1 ZINC000091723860 384140049 /nfs/dbraw/zinc/14/00/49/384140049.db2.gz RWFFRTLYWXYVCK-DTWKUNHWSA-N 2 2 237.307 -0.158 50 0 BBAALP [NH3+]CCc1nc([C@H]2C[N@@H+]3CCC[C@H]3CO2)n[nH]1 ZINC000091723860 384140042 /nfs/dbraw/zinc/14/00/42/384140042.db2.gz RWFFRTLYWXYVCK-DTWKUNHWSA-N 2 2 237.307 -0.158 50 0 BBAALP C1CNCC[NH2+]CCC[NH2+]CCC[NH2+]C1 ZINC000095470489 384377147 /nfs/dbraw/zinc/37/71/47/384377147.db2.gz KUFDRRWNPNXBRF-UHFFFAOYSA-N 3 2 214.357 -0.471 50 0 BBAALP CC(C)(C)OC(=O)N1C[C@H]([NH3+])[C@@H]([NH3+])C1 ZINC000095707499 384390537 /nfs/dbraw/zinc/39/05/37/384390537.db2.gz MOFRNGKMXMQTQR-BQBZGAKWSA-N 2 2 201.270 -0.108 50 0 BBAALP CC(C)(C)OC(=O)N1C[C@@H]([NH3+])[C@@H]([NH3+])C1 ZINC000095742731 384393335 /nfs/dbraw/zinc/39/33/35/384393335.db2.gz MOFRNGKMXMQTQR-KNVOCYPGSA-N 2 2 201.270 -0.108 50 0 BBAALP [NH3+]CC[NH2+]CC(=O)NCc1ccccn1 ZINC000095829036 181397672 /nfs/dbraw/zinc/39/76/72/181397672.db2.gz ORTQIURCNKKUQB-UHFFFAOYSA-N 2 2 208.265 -0.754 50 0 BBAALP [NH3+][C@H]1CC[C@@H](C(=O)N2CC[NH+](CCO)CC2)C1 ZINC000097093023 398224078 /nfs/dbraw/zinc/22/40/78/398224078.db2.gz ZWJRXEHYQAFNGY-MNOVXSKESA-N 2 2 241.335 -0.750 50 0 BBAALP [NH3+][C@@H]1CC[C@@H](C(=O)N2CC[NH+](CCO)CC2)C1 ZINC000097093024 398223957 /nfs/dbraw/zinc/22/39/57/398223957.db2.gz ZWJRXEHYQAFNGY-GHMZBOCLSA-N 2 2 241.335 -0.750 50 0 BBAALP [NH3+][C@H]1CC[C@H](C(=O)N2CC[NH+](CCO)CC2)C1 ZINC000097093025 181654611 /nfs/dbraw/zinc/65/46/11/181654611.db2.gz ZWJRXEHYQAFNGY-QWRGUYRKSA-N 2 2 241.335 -0.750 50 0 BBAALP [NH3+][C@@H]1CC[C@H](C(=O)N2CC[NH+](CCO)CC2)C1 ZINC000097093026 398224181 /nfs/dbraw/zinc/22/41/81/398224181.db2.gz ZWJRXEHYQAFNGY-WDEREUQCSA-N 2 2 241.335 -0.750 50 0 BBAALP O=C(NCCn1cc[nH+]c1)[C@@H]1CC[NH2+]C1 ZINC000097848816 182215519 /nfs/dbraw/zinc/21/55/19/182215519.db2.gz YSCGHQNEEXJALN-SECBINFHSA-N 2 2 208.265 -0.391 50 0 BBAALP O=C(NCCn1cc[nH+]c1)[C@H]1CC[NH2+]C1 ZINC000097848817 182217514 /nfs/dbraw/zinc/21/75/14/182217514.db2.gz YSCGHQNEEXJALN-VIFPVBQESA-N 2 2 208.265 -0.391 50 0 BBAALP [NH3+]C1CC([N@H+]2CCN3C(=O)CC[C@H]3C2)C1 ZINC000098210222 181340116 /nfs/dbraw/zinc/34/01/16/181340116.db2.gz GMLJZQJMNPFACL-KYHHOPLUSA-N 2 2 209.293 -0.217 50 0 BBAALP [NH3+]C1CC([N@@H+]2CCN3C(=O)CC[C@H]3C2)C1 ZINC000098210222 181340115 /nfs/dbraw/zinc/34/01/15/181340115.db2.gz GMLJZQJMNPFACL-KYHHOPLUSA-N 2 2 209.293 -0.217 50 0 BBAALP [NH3+]C1CC([N@H+]2CCN3C(=O)CC[C@@H]3C2)C1 ZINC000098210223 181340402 /nfs/dbraw/zinc/34/04/02/181340402.db2.gz GMLJZQJMNPFACL-HWOCKDDLSA-N 2 2 209.293 -0.217 50 0 BBAALP [NH3+]C1CC([N@@H+]2CCN3C(=O)CC[C@@H]3C2)C1 ZINC000098210223 181340401 /nfs/dbraw/zinc/34/04/01/181340401.db2.gz GMLJZQJMNPFACL-HWOCKDDLSA-N 2 2 209.293 -0.217 50 0 BBAALP [NH3+][C@H](CC(=O)NCC[NH+]1CCOCC1)C1CC1 ZINC000123539090 387305679 /nfs/dbraw/zinc/30/56/79/387305679.db2.gz JANHRYONPWODMZ-LLVKDONJSA-N 2 2 241.335 -0.438 50 0 BBAALP [NH3+][C@@H](CC(=O)NCC[NH+]1CCOCC1)C1CC1 ZINC000123539279 322997196 /nfs/dbraw/zinc/99/71/96/322997196.db2.gz JANHRYONPWODMZ-NSHDSACASA-N 2 2 241.335 -0.438 50 0 BBAALP COCC[N@H+]1CCOC[C@H]2CC[NH2+]C[C@H]21 ZINC000169676290 174312449 /nfs/dbraw/zinc/31/24/49/174312449.db2.gz YHPOWOPKTQYTHZ-GHMZBOCLSA-N 2 2 214.309 -0.057 50 0 BBAALP COCC[N@@H+]1CCOC[C@H]2CC[NH2+]C[C@H]21 ZINC000169676290 174312446 /nfs/dbraw/zinc/31/24/46/174312446.db2.gz YHPOWOPKTQYTHZ-GHMZBOCLSA-N 2 2 214.309 -0.057 50 0 BBAALP C[NH+](C)C[C@@H]1C[N@H+](C2CCOCC2)C[C@H]1N ZINC000169676881 387853310 /nfs/dbraw/zinc/85/33/10/387853310.db2.gz KYNYQBZNJCCPSU-ZYHUDNBSSA-N 2 2 227.352 -0.014 50 0 BBAALP C[NH+](C)C[C@@H]1C[N@@H+](C2CCOCC2)C[C@H]1N ZINC000169676881 387853304 /nfs/dbraw/zinc/85/33/04/387853304.db2.gz KYNYQBZNJCCPSU-ZYHUDNBSSA-N 2 2 227.352 -0.014 50 0 BBAALP COCCC(=O)N[C@@H]1C[N@@H+](C)C[C@H]1C[NH+](C)C ZINC000169790630 361123639 /nfs/dbraw/zinc/12/36/39/361123639.db2.gz DFCOPFGLQJUTKB-GHMZBOCLSA-N 2 2 243.351 -0.369 50 0 BBAALP COCCC(=O)N[C@@H]1C[N@H+](C)C[C@H]1C[NH+](C)C ZINC000169790630 361123636 /nfs/dbraw/zinc/12/36/36/361123636.db2.gz DFCOPFGLQJUTKB-GHMZBOCLSA-N 2 2 243.351 -0.369 50 0 BBAALP CC(C)[C@H]([NH3+])C(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000170070522 361386662 /nfs/dbraw/zinc/38/66/62/361386662.db2.gz HFKJRPNXFRSZLB-MXWKQRLJSA-N 2 2 241.335 -0.489 50 0 BBAALP CC(C)[C@H]([NH3+])C(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000170070522 361386658 /nfs/dbraw/zinc/38/66/58/361386658.db2.gz HFKJRPNXFRSZLB-MXWKQRLJSA-N 2 2 241.335 -0.489 50 0 BBAALP CC(C)[C@H]([NH3+])C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000170070524 361386995 /nfs/dbraw/zinc/38/69/95/361386995.db2.gz HFKJRPNXFRSZLB-AXFHLTTASA-N 2 2 241.335 -0.489 50 0 BBAALP CC(C)[C@H]([NH3+])C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000170070524 361386992 /nfs/dbraw/zinc/38/69/92/361386992.db2.gz HFKJRPNXFRSZLB-AXFHLTTASA-N 2 2 241.335 -0.489 50 0 BBAALP CC(C)[C@H]([NH3+])C(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000170070527 361387119 /nfs/dbraw/zinc/38/71/19/361387119.db2.gz HFKJRPNXFRSZLB-VWYCJHECSA-N 2 2 241.335 -0.489 50 0 BBAALP CC(C)[C@H]([NH3+])C(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000170070527 361387115 /nfs/dbraw/zinc/38/71/15/361387115.db2.gz HFKJRPNXFRSZLB-VWYCJHECSA-N 2 2 241.335 -0.489 50 0 BBAALP CC(C)[C@H]([NH3+])C(=O)N1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000170070530 361387071 /nfs/dbraw/zinc/38/70/71/361387071.db2.gz HFKJRPNXFRSZLB-DCAQKATOSA-N 2 2 241.335 -0.489 50 0 BBAALP CC(C)[C@H]([NH3+])C(=O)N1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000170070530 361387066 /nfs/dbraw/zinc/38/70/66/361387066.db2.gz HFKJRPNXFRSZLB-DCAQKATOSA-N 2 2 241.335 -0.489 50 0 BBAALP Cc1[nH]c2cc(CNC(=O)[C@@H]([NH3+])CO)ccc2[nH+]1 ZINC000217778124 180091294 /nfs/dbraw/zinc/09/12/94/180091294.db2.gz VXECYFVFKSHTAP-VIFPVBQESA-N 2 2 248.286 -0.193 50 0 BBAALP Cc1[nH]c2ccc(CNC(=O)[C@@H]([NH3+])CO)cc2[nH+]1 ZINC000217778124 180091291 /nfs/dbraw/zinc/09/12/91/180091291.db2.gz VXECYFVFKSHTAP-VIFPVBQESA-N 2 2 248.286 -0.193 50 0 BBAALP Nc1nc(N2CC[C@H]([NH3+])C2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000219950661 385950052 /nfs/dbraw/zinc/95/00/52/385950052.db2.gz IUEKJVKXOYMNTL-MGURRDGZSA-N 3 2 248.334 -0.199 50 0 BBAALP C[N@@H+](CCO)Cc1cc2n(n1)CC[NH2+]C2 ZINC000238312015 360863002 /nfs/dbraw/zinc/86/30/02/360863002.db2.gz YQOPGKYGXPIZGC-UHFFFAOYSA-N 2 2 210.281 -0.590 50 0 BBAALP C[N@H+](CCO)Cc1cc2n(n1)CC[NH2+]C2 ZINC000238312015 360862995 /nfs/dbraw/zinc/86/29/95/360862995.db2.gz YQOPGKYGXPIZGC-UHFFFAOYSA-N 2 2 210.281 -0.590 50 0 BBAALP C[NH+]1CCC2(CC1)C[N@@H+](C)C[C@@H](C[NH3+])O2 ZINC000238334612 173001777 /nfs/dbraw/zinc/00/17/77/173001777.db2.gz YLQNPZDZDFBBED-SNVBAGLBSA-N 3 2 213.325 -0.260 50 0 BBAALP C[NH+]1CCC2(CC1)C[N@H+](C)C[C@@H](C[NH3+])O2 ZINC000238334612 173001775 /nfs/dbraw/zinc/00/17/75/173001775.db2.gz YLQNPZDZDFBBED-SNVBAGLBSA-N 3 2 213.325 -0.260 50 0 BBAALP C[NH+]1CCC2(CC1)C[N@@H+](C)C[C@H](C[NH3+])O2 ZINC000238334622 173002540 /nfs/dbraw/zinc/00/25/40/173002540.db2.gz YLQNPZDZDFBBED-JTQLQIEISA-N 3 2 213.325 -0.260 50 0 BBAALP C[NH+]1CCC2(CC1)C[N@H+](C)C[C@H](C[NH3+])O2 ZINC000238334622 173002537 /nfs/dbraw/zinc/00/25/37/173002537.db2.gz YLQNPZDZDFBBED-JTQLQIEISA-N 3 2 213.325 -0.260 50 0 BBAALP C[N@H+]1CCC[C@H](C[NH2+][C@H]2CC(=O)NC2=O)C1 ZINC000250570036 388177445 /nfs/dbraw/zinc/17/74/45/388177445.db2.gz DTKYWPRTVGAMRO-BDAKNGLRSA-N 2 2 225.292 -0.667 50 0 BBAALP C[N@@H+]1CCC[C@H](C[NH2+][C@H]2CC(=O)NC2=O)C1 ZINC000250570036 388177444 /nfs/dbraw/zinc/17/74/44/388177444.db2.gz DTKYWPRTVGAMRO-BDAKNGLRSA-N 2 2 225.292 -0.667 50 0 BBAALP C[N@H+]1CCC[C@@H](C[NH2+][C@H]2CC(=O)NC2=O)C1 ZINC000250570040 388177402 /nfs/dbraw/zinc/17/74/02/388177402.db2.gz DTKYWPRTVGAMRO-IUCAKERBSA-N 2 2 225.292 -0.667 50 0 BBAALP C[N@@H+]1CCC[C@@H](C[NH2+][C@H]2CC(=O)NC2=O)C1 ZINC000250570040 388177400 /nfs/dbraw/zinc/17/74/00/388177400.db2.gz DTKYWPRTVGAMRO-IUCAKERBSA-N 2 2 225.292 -0.667 50 0 BBAALP C[C@H]1OCC[NH2+][C@@H]1C(=O)NCC(F)(F)C[NH3+] ZINC000262140453 135281147 /nfs/dbraw/zinc/28/11/47/135281147.db2.gz HDOVGLXBRWOKQW-RQJHMYQMSA-N 2 2 237.250 -0.927 50 0 BBAALP Nc1nc(N2CC[NH2+]CC2)nc(C2CC2)[nH+]1 ZINC000304509961 537904621 /nfs/dbraw/zinc/90/46/21/537904621.db2.gz RCUGYFOUGWXFRS-UHFFFAOYSA-N 2 2 220.280 -0.259 50 0 BBAALP O[C@@H]1CC[N@@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000309210327 350191289 /nfs/dbraw/zinc/19/12/89/350191289.db2.gz GDGJBBOZVOSANZ-LLVKDONJSA-N 2 2 222.292 -0.447 50 0 BBAALP O[C@@H]1CC[N@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000309210327 350191286 /nfs/dbraw/zinc/19/12/86/350191286.db2.gz GDGJBBOZVOSANZ-LLVKDONJSA-N 2 2 222.292 -0.447 50 0 BBAALP O[C@H]1CC[N@@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000309210328 350191342 /nfs/dbraw/zinc/19/13/42/350191342.db2.gz GDGJBBOZVOSANZ-NSHDSACASA-N 2 2 222.292 -0.447 50 0 BBAALP O[C@H]1CC[N@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000309210328 350191339 /nfs/dbraw/zinc/19/13/39/350191339.db2.gz GDGJBBOZVOSANZ-NSHDSACASA-N 2 2 222.292 -0.447 50 0 BBAALP CC(C)([NH3+])CNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000309261298 188167632 /nfs/dbraw/zinc/16/76/32/188167632.db2.gz IEYFRWDVWYQMIB-LURJTMIESA-N 2 2 221.251 -0.163 50 0 BBAALP CC(C)([NH3+])CNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000309261300 188343370 /nfs/dbraw/zinc/34/33/70/188343370.db2.gz IEYFRWDVWYQMIB-ZCFIWIBFSA-N 2 2 221.251 -0.163 50 0 BBAALP CC(C)[NH2+]CC[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000309350119 167105074 /nfs/dbraw/zinc/10/50/74/167105074.db2.gz XIWHLVOIWJNADV-LLVKDONJSA-N 2 2 229.324 -0.703 50 0 BBAALP CC(C)[NH2+]CC[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000309350119 167105073 /nfs/dbraw/zinc/10/50/73/167105073.db2.gz XIWHLVOIWJNADV-LLVKDONJSA-N 2 2 229.324 -0.703 50 0 BBAALP CC(C)[NH2+]CC[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000309350122 167103661 /nfs/dbraw/zinc/10/36/61/167103661.db2.gz XIWHLVOIWJNADV-NSHDSACASA-N 2 2 229.324 -0.703 50 0 BBAALP CC(C)[NH2+]CC[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000309350122 167103657 /nfs/dbraw/zinc/10/36/57/167103657.db2.gz XIWHLVOIWJNADV-NSHDSACASA-N 2 2 229.324 -0.703 50 0 BBAALP CCOCC[NH+](C)C[C@H](O)C[N@@H+](C)CCOC ZINC000310397298 170390592 /nfs/dbraw/zinc/39/05/92/170390592.db2.gz MGOXFIWGJGNTRH-GFCCVEGCSA-N 2 2 248.367 -0.106 50 0 BBAALP CCOCC[NH+](C)C[C@H](O)C[N@H+](C)CCOC ZINC000310397298 170390591 /nfs/dbraw/zinc/39/05/91/170390591.db2.gz MGOXFIWGJGNTRH-GFCCVEGCSA-N 2 2 248.367 -0.106 50 0 BBAALP CCOCC[N@@H+](C)C[C@H](O)C[NH+](C)CCOC ZINC000310397298 170390589 /nfs/dbraw/zinc/39/05/89/170390589.db2.gz MGOXFIWGJGNTRH-GFCCVEGCSA-N 2 2 248.367 -0.106 50 0 BBAALP CCOCC[NH+](C)C[C@@H](O)C[N@@H+](C)CCOC ZINC000310397301 170389897 /nfs/dbraw/zinc/38/98/97/170389897.db2.gz MGOXFIWGJGNTRH-LBPRGKRZSA-N 2 2 248.367 -0.106 50 0 BBAALP CCOCC[NH+](C)C[C@@H](O)C[N@H+](C)CCOC ZINC000310397301 170389896 /nfs/dbraw/zinc/38/98/96/170389896.db2.gz MGOXFIWGJGNTRH-LBPRGKRZSA-N 2 2 248.367 -0.106 50 0 BBAALP CCOCC[N@@H+](C)C[C@@H](O)C[NH+](C)CCOC ZINC000310397301 170389895 /nfs/dbraw/zinc/38/98/95/170389895.db2.gz MGOXFIWGJGNTRH-LBPRGKRZSA-N 2 2 248.367 -0.106 50 0 BBAALP CCOCC[N@H+](C)C[C@@H](O)C[NH+](C)CCOC ZINC000310397301 170389894 /nfs/dbraw/zinc/38/98/94/170389894.db2.gz MGOXFIWGJGNTRH-LBPRGKRZSA-N 2 2 248.367 -0.106 50 0 BBAALP CO[C@@H]1CC[N@@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000357300991 386753607 /nfs/dbraw/zinc/75/36/07/386753607.db2.gz BHDFFYPQFVQJNT-LLVKDONJSA-N 2 2 241.335 -0.519 50 0 BBAALP CO[C@@H]1CC[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000357300991 386753600 /nfs/dbraw/zinc/75/36/00/386753600.db2.gz BHDFFYPQFVQJNT-LLVKDONJSA-N 2 2 241.335 -0.519 50 0 BBAALP CO[C@H]1CC[N@@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000357300992 386754147 /nfs/dbraw/zinc/75/41/47/386754147.db2.gz BHDFFYPQFVQJNT-NSHDSACASA-N 2 2 241.335 -0.519 50 0 BBAALP CO[C@H]1CC[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000357300992 386754142 /nfs/dbraw/zinc/75/41/42/386754142.db2.gz BHDFFYPQFVQJNT-NSHDSACASA-N 2 2 241.335 -0.519 50 0 BBAALP Cc1cnn(C)c1C[N@H+]1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000426633807 387582179 /nfs/dbraw/zinc/58/21/79/387582179.db2.gz GNSMAGIKXNPHBI-MWLCHTKSSA-N 2 2 224.308 -0.378 50 0 BBAALP Cc1cnn(C)c1C[N@@H+]1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000426633807 387582175 /nfs/dbraw/zinc/58/21/75/387582175.db2.gz GNSMAGIKXNPHBI-MWLCHTKSSA-N 2 2 224.308 -0.378 50 0 BBAALP CN(C)S(=O)(=O)CCC[N@H+]1CCC[NH2+]CC1 ZINC000430625076 387635206 /nfs/dbraw/zinc/63/52/06/387635206.db2.gz JAHHQUFKQUDNSL-UHFFFAOYSA-N 2 2 249.380 -0.437 50 0 BBAALP CN(C)S(=O)(=O)CCC[N@@H+]1CCC[NH2+]CC1 ZINC000430625076 387635203 /nfs/dbraw/zinc/63/52/03/387635203.db2.gz JAHHQUFKQUDNSL-UHFFFAOYSA-N 2 2 249.380 -0.437 50 0 BBAALP COCC[NH+]1CCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000534631861 323156831 /nfs/dbraw/zinc/15/68/31/323156831.db2.gz WREUDMKAZRKKHG-LLVKDONJSA-N 2 2 239.319 -0.695 50 0 BBAALP COCC[NH+]1CCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000534631862 323156823 /nfs/dbraw/zinc/15/68/23/323156823.db2.gz WREUDMKAZRKKHG-NSHDSACASA-N 2 2 239.319 -0.695 50 0 BBAALP C[NH+](C)C1(CNC(=O)CO)CC[NH+](C)CC1 ZINC000584901147 369047275 /nfs/dbraw/zinc/04/72/75/369047275.db2.gz CQTQJGXQNAVKFA-UHFFFAOYSA-N 2 2 229.324 -0.879 50 0 BBAALP O[C@@H]1CC[N@@H+](Cc2cc3n(n2)CCC[NH2+]C3)C1 ZINC000601013356 350330041 /nfs/dbraw/zinc/33/00/41/350330041.db2.gz ZRTLZTQXIXUGDT-GFCCVEGCSA-N 2 2 236.319 -0.057 50 0 BBAALP O[C@@H]1CC[N@H+](Cc2cc3n(n2)CCC[NH2+]C3)C1 ZINC000601013356 350330038 /nfs/dbraw/zinc/33/00/38/350330038.db2.gz ZRTLZTQXIXUGDT-GFCCVEGCSA-N 2 2 236.319 -0.057 50 0 BBAALP O[C@H]1CC[N@@H+](Cc2cc3n(n2)CCC[NH2+]C3)C1 ZINC000601013357 350330115 /nfs/dbraw/zinc/33/01/15/350330115.db2.gz ZRTLZTQXIXUGDT-LBPRGKRZSA-N 2 2 236.319 -0.057 50 0 BBAALP O[C@H]1CC[N@H+](Cc2cc3n(n2)CCC[NH2+]C3)C1 ZINC000601013357 350330114 /nfs/dbraw/zinc/33/01/14/350330114.db2.gz ZRTLZTQXIXUGDT-LBPRGKRZSA-N 2 2 236.319 -0.057 50 0 BBAALP COc1cncc([C@@H]([NH3+])C2(O)C[NH2+]C2)c1 ZINC000958528130 644806464 /nfs/dbraw/zinc/80/64/64/644806464.db2.gz MRQVOMMQUGZGOU-SECBINFHSA-N 2 2 209.249 -0.576 50 0 BBAALP COc1cncc([C@H]([NH3+])C2(O)C[NH2+]C2)c1 ZINC000958528132 644805998 /nfs/dbraw/zinc/80/59/98/644805998.db2.gz MRQVOMMQUGZGOU-VIFPVBQESA-N 2 2 209.249 -0.576 50 0 BBAALP [NH3+][C@@H](c1ccnn1C1CCC1)C1(O)C[NH2+]C1 ZINC000958528206 644806182 /nfs/dbraw/zinc/80/61/82/644806182.db2.gz OAFOJPPACIHEDT-JTQLQIEISA-N 2 2 222.292 -0.058 50 0 BBAALP [NH3+][C@H](c1ccnn1C1CCC1)C1(O)C[NH2+]C1 ZINC000958528207 644805969 /nfs/dbraw/zinc/80/59/69/644805969.db2.gz OAFOJPPACIHEDT-SNVBAGLBSA-N 2 2 222.292 -0.058 50 0 BBAALP Cc1nn(C)c(C)c1[C@@H]([NH3+])C1(O)C[NH2+]C1 ZINC000958528619 644807203 /nfs/dbraw/zinc/80/72/03/644807203.db2.gz XATBJZWQLMLBPD-SECBINFHSA-N 2 2 210.281 -0.629 50 0 BBAALP Cc1nn(C)c(C)c1[C@H]([NH3+])C1(O)C[NH2+]C1 ZINC000958528620 644808136 /nfs/dbraw/zinc/80/81/36/644808136.db2.gz XATBJZWQLMLBPD-VIFPVBQESA-N 2 2 210.281 -0.629 50 0 BBAALP CC(C)(C)n1nccc1[C@@H]([NH3+])C1(O)C[NH2+]C1 ZINC000958528689 644807709 /nfs/dbraw/zinc/80/77/09/644807709.db2.gz ZKKXJXYAIFQZQP-SECBINFHSA-N 2 2 224.308 -0.028 50 0 BBAALP CC(C)(C)n1nccc1[C@H]([NH3+])C1(O)C[NH2+]C1 ZINC000958528694 644805176 /nfs/dbraw/zinc/80/51/76/644805176.db2.gz ZKKXJXYAIFQZQP-VIFPVBQESA-N 2 2 224.308 -0.028 50 0 BBAALP