smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(C[NH2+]CC[NH2+]CCO)cc1 ZINC000022075406 136208508 /nfs/dbraw/zinc/20/85/08/136208508.db2.gz AWGQHPKDZXSPSO-UHFFFAOYSA-N 2 2 238.331 0.757 50 0 BCAALP Cc1ccc(C[NH2+]CC[NH2+]CCO)cc1 ZINC000022074961 343039605 /nfs/dbraw/zinc/03/96/05/343039605.db2.gz UOAUGUHLYWTONT-UHFFFAOYSA-N 2 2 208.305 0.667 50 0 BCAALP C[N@H+](CC[NH3+])CCNC(=O)OC(C)(C)C ZINC000039094037 343382128 /nfs/dbraw/zinc/38/21/28/343382128.db2.gz XSNJQEURXYUGML-UHFFFAOYSA-N 2 2 217.313 0.402 50 0 BCAALP C[N@@H+](CC[NH3+])CCNC(=O)OC(C)(C)C ZINC000039094037 343382130 /nfs/dbraw/zinc/38/21/30/343382130.db2.gz XSNJQEURXYUGML-UHFFFAOYSA-N 2 2 217.313 0.402 50 0 BCAALP C[NH+](C)[C@H](C[NH3+])c1ccc2c(c1)OCO2 ZINC000039174840 343386730 /nfs/dbraw/zinc/38/67/30/343386730.db2.gz SXDFXSFPGBVGEB-SECBINFHSA-N 2 2 208.261 0.977 50 0 BCAALP Cc1cccc(N2C[C@@H]3[C@H](C2)OCC[N@H+]3C)[nH+]1 ZINC000222334533 179123730 /nfs/dbraw/zinc/12/37/30/179123730.db2.gz NXHUKXMYKXAVIZ-NEPJUHHUSA-N 2 2 233.315 0.909 50 0 BCAALP Cc1cccc(N2C[C@@H]3[C@H](C2)OCC[N@@H+]3C)[nH+]1 ZINC000222334533 179123732 /nfs/dbraw/zinc/12/37/32/179123732.db2.gz NXHUKXMYKXAVIZ-NEPJUHHUSA-N 2 2 233.315 0.909 50 0 BCAALP C/C1=[NH+]\CCNCC[NH2+]CC/[NH+]=C(\C)C1 ZINC000100644433 191063537 /nfs/dbraw/zinc/06/35/37/191063537.db2.gz WIJZXQTWIKXZPR-WFYKWJGLSA-N 3 2 210.325 0.491 50 0 BCAALP C[C@H](C(=O)N(C)C)[N@H+](C)CCCn1cc[nH+]c1 ZINC000096485819 188366796 /nfs/dbraw/zinc/36/67/96/188366796.db2.gz UCIMMQLKNTYOKF-LLVKDONJSA-N 2 2 238.335 0.682 50 0 BCAALP C[C@H](C(=O)N(C)C)[N@@H+](C)CCCn1cc[nH+]c1 ZINC000096485819 188366798 /nfs/dbraw/zinc/36/67/98/188366798.db2.gz UCIMMQLKNTYOKF-LLVKDONJSA-N 2 2 238.335 0.682 50 0 BCAALP NC(=[NH2+])NCCc1[nH]c2ccc(F)cc2[nH+]1 ZINC000021984692 181189836 /nfs/dbraw/zinc/18/98/36/181189836.db2.gz XLJNGTMDAPPDHN-UHFFFAOYSA-N 2 2 221.239 0.728 50 0 BCAALP NC(=O)C1([NH3+])CC[NH+](Cc2ccccc2)CC1 ZINC000016696977 181213920 /nfs/dbraw/zinc/21/39/20/181213920.db2.gz YITYNCSQCPGDGO-UHFFFAOYSA-N 2 2 233.315 0.465 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@@H]2CCCC[C@@H]2O)C[N@@H+]1C ZINC000089920305 538586247 /nfs/dbraw/zinc/58/62/47/538586247.db2.gz SWHWXBREZMEPNY-KXNHARMFSA-N 2 2 212.337 0.972 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@@H]2CCCC[C@@H]2O)C[N@H+]1C ZINC000089920305 538586253 /nfs/dbraw/zinc/58/62/53/538586253.db2.gz SWHWXBREZMEPNY-KXNHARMFSA-N 2 2 212.337 0.972 50 0 BCAALP CN1CC[C@@H]([NH2+]C[C@@H]2CCCn3cc[nH+]c32)C1=O ZINC000089375023 360012368 /nfs/dbraw/zinc/01/23/68/360012368.db2.gz RZCFWPFFGXZZAG-WDEREUQCSA-N 2 2 248.330 0.581 50 0 BCAALP [NH3+]CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000002380330 181350458 /nfs/dbraw/zinc/35/04/58/181350458.db2.gz RNZBQIXOMXJVRG-UHFFFAOYSA-N 2 2 233.315 0.290 50 0 BCAALP [NH3+]Cc1cccnc1OCC[NH+]1CCOCC1 ZINC000259534000 370918230 /nfs/dbraw/zinc/91/82/30/370918230.db2.gz UPJYQDJVJCOBLU-UHFFFAOYSA-N 2 2 237.303 0.251 50 0 BCAALP OCC[NH2+]CC[NH2+]Cc1ccc2c(c1)OCO2 ZINC000020051635 183078132 /nfs/dbraw/zinc/07/81/32/183078132.db2.gz RXVUQXKUNCIFNC-UHFFFAOYSA-N 2 2 238.287 0.087 50 0 BCAALP O[C@@H](C[NH2+]CCCn1cc[nH+]c1)C(F)(F)F ZINC000004024428 183179180 /nfs/dbraw/zinc/17/91/80/183179180.db2.gz JOLZMTKSWYKILU-QMMMGPOBSA-N 2 2 237.225 0.786 50 0 BCAALP [NH3+]C[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000000158731 383836713 /nfs/dbraw/zinc/83/67/13/383836713.db2.gz CKZVBXBEDDAEFE-GFCCVEGCSA-N 2 2 206.289 0.846 50 0 BCAALP [NH3+]C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000000158731 383836717 /nfs/dbraw/zinc/83/67/17/383836717.db2.gz CKZVBXBEDDAEFE-GFCCVEGCSA-N 2 2 206.289 0.846 50 0 BCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)N2C[C@@H]3CC=CC[C@@H]3C2)C1 ZINC000067724557 383939377 /nfs/dbraw/zinc/93/93/77/383939377.db2.gz XIBARQBLLKQBGU-KXNHARMFSA-N 2 2 235.331 0.100 50 0 BCAALP [NH3+][C@@H]1CCN(C(=O)c2ccc3[nH+]ccn3c2)C1 ZINC000178349841 383974576 /nfs/dbraw/zinc/97/45/76/383974576.db2.gz MRILAGUETVJMAQ-SNVBAGLBSA-N 2 2 230.271 0.508 50 0 BCAALP C[NH+](C)CCSc1nc(N)cc(N)[nH+]1 ZINC000000341544 384083624 /nfs/dbraw/zinc/08/36/24/384083624.db2.gz SPLRXVBNZQOTLM-UHFFFAOYSA-N 2 2 213.310 0.295 50 0 BCAALP [NH3+]CCOc1ccccc1C[NH+]1CCOCC1 ZINC000016941971 384473914 /nfs/dbraw/zinc/47/39/14/384473914.db2.gz XGHNUUHYVRQJFL-UHFFFAOYSA-N 2 2 236.315 0.856 50 0 BCAALP Cc1[nH+]c(CNC(=O)[C@H](C)[NH+](C)C)n(C)c1C ZINC000426413049 387566579 /nfs/dbraw/zinc/56/65/79/387566579.db2.gz VYRSTAPRPRMESG-JTQLQIEISA-N 2 2 238.335 0.603 50 0 BCAALP COCc1ncc(C[N@@H+]2CC[C@H](C[NH3+])C2)cn1 ZINC000067787695 388407650 /nfs/dbraw/zinc/40/76/50/388407650.db2.gz JGXIMOMEZWWNCL-SNVBAGLBSA-N 2 2 236.319 0.404 50 0 BCAALP COCc1ncc(C[N@H+]2CC[C@H](C[NH3+])C2)cn1 ZINC000067787695 388407654 /nfs/dbraw/zinc/40/76/54/388407654.db2.gz JGXIMOMEZWWNCL-SNVBAGLBSA-N 2 2 236.319 0.404 50 0 BCAALP CC(C)NC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000036301418 167046547 /nfs/dbraw/zinc/04/65/47/167046547.db2.gz HDAPWBHYJNXVLY-UHFFFAOYSA-N 2 2 213.325 0.195 50 0 BCAALP CC(C)NC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000036301418 167046550 /nfs/dbraw/zinc/04/65/50/167046550.db2.gz HDAPWBHYJNXVLY-UHFFFAOYSA-N 2 2 213.325 0.195 50 0 BCAALP CCN1CCc2[nH+]c[nH]c2C12CC[NH2+]CC2 ZINC000253495639 170024479 /nfs/dbraw/zinc/02/44/79/170024479.db2.gz MBSFUUCHRNXONJ-UHFFFAOYSA-N 2 2 220.320 0.866 50 0 BCAALP C[N@@H+]1CCC[C@H]1/C=C/C[NH+]1CCOCC1 ZINC000004108561 173048861 /nfs/dbraw/zinc/04/88/61/173048861.db2.gz IYLNSGXFNPATIF-PYEVWLCESA-N 2 2 210.321 0.969 50 0 BCAALP C[N@H+]1CCC[C@H]1/C=C/C[NH+]1CCOCC1 ZINC000004108561 173048862 /nfs/dbraw/zinc/04/88/62/173048862.db2.gz IYLNSGXFNPATIF-PYEVWLCESA-N 2 2 210.321 0.969 50 0 BCAALP C[NH+]1CCN(Cc2[nH]c3ccc(N)cc3[nH+]2)CC1 ZINC000037272049 173089163 /nfs/dbraw/zinc/08/91/63/173089163.db2.gz WNICNJQDIDVMMB-UHFFFAOYSA-N 2 2 245.330 0.893 50 0 BCAALP CN1C[C@@H]([NH2+][C@H]2CC[N@@H+](C3CC3)C2)CCC1=O ZINC000084061354 173187366 /nfs/dbraw/zinc/18/73/66/173187366.db2.gz KBDGQILLTNLMBU-QWRGUYRKSA-N 2 2 237.347 0.434 50 0 BCAALP CN1C[C@@H]([NH2+][C@H]2CC[N@H+](C3CC3)C2)CCC1=O ZINC000084061354 173187368 /nfs/dbraw/zinc/18/73/68/173187368.db2.gz KBDGQILLTNLMBU-QWRGUYRKSA-N 2 2 237.347 0.434 50 0 BCAALP COc1cc[nH+]cc1NC(=O)[C@@H]1C[NH2+]CCO1 ZINC000237114300 175374864 /nfs/dbraw/zinc/37/48/64/175374864.db2.gz VENRTAULJFEGFA-JTQLQIEISA-N 2 2 237.259 0.017 50 0 BCAALP C[C@H]1C[C@H]([NH2+]C2CCC(O)CC2)C[N@@H+]1C ZINC000095419132 177369409 /nfs/dbraw/zinc/36/94/09/177369409.db2.gz WQOKZJXNIYDHON-VOBJUBJWSA-N 2 2 212.337 0.972 50 0 BCAALP C[C@H]1C[C@H]([NH2+]C2CCC(O)CC2)C[N@H+]1C ZINC000095419132 177369410 /nfs/dbraw/zinc/36/94/10/177369410.db2.gz WQOKZJXNIYDHON-VOBJUBJWSA-N 2 2 212.337 0.972 50 0 BCAALP [NH3+]C[C@H]1CCN(C(=O)C2(Cn3cc[nH+]c3)CC2)C1 ZINC000534676048 323159827 /nfs/dbraw/zinc/15/98/27/323159827.db2.gz CWTORBATKVXTAF-LLVKDONJSA-N 2 2 248.330 0.471 50 0 BCAALP c1cnn(CC[N@@H+]2C[C@@H]3CC[NH2+][C@@H]3C2)c1 ZINC000082923199 323172227 /nfs/dbraw/zinc/17/22/27/323172227.db2.gz GLMZFMATRYJZRX-WDEREUQCSA-N 2 2 206.293 0.177 50 0 BCAALP c1cnn(CC[N@H+]2C[C@@H]3CC[NH2+][C@@H]3C2)c1 ZINC000082923199 323172228 /nfs/dbraw/zinc/17/22/28/323172228.db2.gz GLMZFMATRYJZRX-WDEREUQCSA-N 2 2 206.293 0.177 50 0 BCAALP O=C1CC[C@@H]([NH2+][C@H]2CC[N@@H+](C3CC3)C2)CN1 ZINC000082515232 583861311 /nfs/dbraw/zinc/86/13/11/583861311.db2.gz OHKHZLRNJBWINP-ZJUUUORDSA-N 2 2 223.320 0.091 50 0 BCAALP O=C1CC[C@@H]([NH2+][C@H]2CC[N@H+](C3CC3)C2)CN1 ZINC000082515232 583861313 /nfs/dbraw/zinc/86/13/13/583861313.db2.gz OHKHZLRNJBWINP-ZJUUUORDSA-N 2 2 223.320 0.091 50 0 BCAALP Cc1nc(C[NH3+])cc(NCCCn2cc[nH+]c2)n1 ZINC000067868540 710992926 /nfs/dbraw/zinc/99/29/26/710992926.db2.gz XZBRMVHWNCYJQN-UHFFFAOYSA-N 2 2 246.318 0.942 50 0 BCAALP C[NH+](C)Cc1nnc(C2CC[NH2+]CC2)o1 ZINC000020417500 342984767 /nfs/dbraw/zinc/98/47/67/342984767.db2.gz YDDCXJLDQCZFSN-UHFFFAOYSA-N 2 2 210.281 0.598 50 0 BCAALP Cc1ccccc1C[NH2+]CC[NH2+]CCO ZINC000020418628 179281241 /nfs/dbraw/zinc/28/12/41/179281241.db2.gz UCFVEXPPBGIAAB-UHFFFAOYSA-N 2 2 208.305 0.667 50 0 BCAALP CC(C)(CNC1=[NH+]CCCN1)[NH+]1CCOCC1 ZINC000065503162 191001634 /nfs/dbraw/zinc/00/16/34/191001634.db2.gz TYLNTLJYNYMENT-UHFFFAOYSA-N 2 2 240.351 0.036 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@H]2CCC(=O)N(C)C2)C[N@@H+]1C ZINC000251774132 538056957 /nfs/dbraw/zinc/05/69/57/538056957.db2.gz FEPONRPRDXDPDF-VWYCJHECSA-N 2 2 225.336 0.289 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@H]2CCC(=O)N(C)C2)C[N@H+]1C ZINC000251774132 538056960 /nfs/dbraw/zinc/05/69/60/538056960.db2.gz FEPONRPRDXDPDF-VWYCJHECSA-N 2 2 225.336 0.289 50 0 BCAALP C[C@@H]1C[C@@H]([NH2+][C@H]2CCC(=O)N(C)C2)C[N@@H+]1C ZINC000251774131 538057124 /nfs/dbraw/zinc/05/71/24/538057124.db2.gz FEPONRPRDXDPDF-OUAUKWLOSA-N 2 2 225.336 0.289 50 0 BCAALP C[C@@H]1C[C@@H]([NH2+][C@H]2CCC(=O)N(C)C2)C[N@H+]1C ZINC000251774131 538057127 /nfs/dbraw/zinc/05/71/27/538057127.db2.gz FEPONRPRDXDPDF-OUAUKWLOSA-N 2 2 225.336 0.289 50 0 BCAALP O=C(Nc1c[nH+]c2n1CCCC2)[C@H]1CCC[NH2+]1 ZINC000067604451 182392025 /nfs/dbraw/zinc/39/20/25/182392025.db2.gz WNEFAOGQEKHXPU-SECBINFHSA-N 2 2 234.303 0.910 50 0 BCAALP CCOCC[N@@H+](C)C[C@@H](O)C[NH+](C)C(C)C ZINC000309222446 170389938 /nfs/dbraw/zinc/38/99/38/170389938.db2.gz HACDACJFPXVURG-GFCCVEGCSA-N 2 2 232.368 0.656 50 0 BCAALP CCOCC[NH+](C)C[C@@H](O)C[N@H+](C)C(C)C ZINC000309222446 170389940 /nfs/dbraw/zinc/38/99/40/170389940.db2.gz HACDACJFPXVURG-GFCCVEGCSA-N 2 2 232.368 0.656 50 0 BCAALP CCOCC[NH+](C)C[C@@H](O)C[N@@H+](C)C(C)C ZINC000309222446 170389942 /nfs/dbraw/zinc/38/99/42/170389942.db2.gz HACDACJFPXVURG-GFCCVEGCSA-N 2 2 232.368 0.656 50 0 BCAALP OC[C@H]1C[NH2+]CC[N@H+](Cc2ccccc2)C1 ZINC000035270236 183154993 /nfs/dbraw/zinc/15/49/93/183154993.db2.gz BQYVRHDXBKLRFX-ZDUSSCGKSA-N 2 2 220.316 0.700 50 0 BCAALP OC[C@H]1C[NH2+]CC[N@@H+](Cc2ccccc2)C1 ZINC000035270236 183154994 /nfs/dbraw/zinc/15/49/94/183154994.db2.gz BQYVRHDXBKLRFX-ZDUSSCGKSA-N 2 2 220.316 0.700 50 0 BCAALP [NH3+][C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1CO ZINC000068577245 384000141 /nfs/dbraw/zinc/00/01/41/384000141.db2.gz QETCDVMSZOJWMB-QWHCGFSZSA-N 2 2 220.316 0.828 50 0 BCAALP [NH3+][C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1CO ZINC000068577245 384000144 /nfs/dbraw/zinc/00/01/44/384000144.db2.gz QETCDVMSZOJWMB-QWHCGFSZSA-N 2 2 220.316 0.828 50 0 BCAALP Cc1nc(C[NH3+])cc(N(C)Cc2[nH+]ccn2C)n1 ZINC000067854781 384176879 /nfs/dbraw/zinc/17/68/79/384176879.db2.gz HUBNRUBOYGVLEQ-UHFFFAOYSA-N 2 2 246.318 0.614 50 0 BCAALP C[NH+](C)CCn1cc[nH+]c1C1CC[NH2+]CC1 ZINC000096032232 384422388 /nfs/dbraw/zinc/42/23/88/384422388.db2.gz SNPZJNYMRJJNHN-UHFFFAOYSA-N 3 2 222.336 0.912 50 0 BCAALP [NH3+][C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1CO ZINC000101423947 384672175 /nfs/dbraw/zinc/67/21/75/384672175.db2.gz QETCDVMSZOJWMB-STQMWFEESA-N 2 2 220.316 0.828 50 0 BCAALP [NH3+][C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1CO ZINC000101423947 384672181 /nfs/dbraw/zinc/67/21/81/384672181.db2.gz QETCDVMSZOJWMB-STQMWFEESA-N 2 2 220.316 0.828 50 0 BCAALP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(N)=O ZINC000407998312 385344561 /nfs/dbraw/zinc/34/45/61/385344561.db2.gz PAJTZVDWEJVPSN-UHFFFAOYSA-N 2 2 228.340 0.023 50 0 BCAALP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(N)=O ZINC000407998312 385344564 /nfs/dbraw/zinc/34/45/64/385344564.db2.gz PAJTZVDWEJVPSN-UHFFFAOYSA-N 2 2 228.340 0.023 50 0 BCAALP COC[C@H](C)[NH2+]C[C@H](C)C[NH+]1CCOCC1 ZINC000095968271 388795693 /nfs/dbraw/zinc/79/56/93/388795693.db2.gz LYNOAANQZBWEJH-RYUDHWBXSA-N 2 2 230.352 0.579 50 0 BCAALP Cc1cc(N2CCCC2)nc(N2CC[NH2+]CC2)[nH+]1 ZINC000084570295 398068167 /nfs/dbraw/zinc/06/81/67/398068167.db2.gz POSUWFMXUOWZJU-UHFFFAOYSA-N 2 2 247.346 0.795 50 0 BCAALP CCOC(=O)N1CCC([NH2+]CC[NH+](C)C)CC1 ZINC000019635949 170239578 /nfs/dbraw/zinc/23/95/78/170239578.db2.gz BOOCTAXYCRAVSI-UHFFFAOYSA-N 2 2 243.351 0.759 50 0 BCAALP CCOCC[N@H+](C)C[C@@H](O)C[NH+](C)C(C)C ZINC000309222446 170389937 /nfs/dbraw/zinc/38/99/37/170389937.db2.gz HACDACJFPXVURG-GFCCVEGCSA-N 2 2 232.368 0.656 50 0 BCAALP CCC[C@H]([NH3+])C(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000662586579 412230318 /nfs/dbraw/zinc/23/03/18/412230318.db2.gz WJMKUWQEYZPZKE-VIFPVBQESA-N 2 2 210.281 0.496 50 0 BCAALP CCC[C@H]([NH3+])C(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000662586579 412230320 /nfs/dbraw/zinc/23/03/20/412230320.db2.gz WJMKUWQEYZPZKE-VIFPVBQESA-N 2 2 210.281 0.496 50 0 BCAALP CCn1cc[nH+]c1CN1CCC[NH2+]CC1 ZINC000054743405 172219363 /nfs/dbraw/zinc/21/93/63/172219363.db2.gz NENKCGPOMJIOGP-UHFFFAOYSA-N 2 2 208.309 0.698 50 0 BCAALP C[N@@H+]1CCC[C@@H]1/C=C/C[NH+]1CCOCC1 ZINC000012949981 173021996 /nfs/dbraw/zinc/02/19/96/173021996.db2.gz IYLNSGXFNPATIF-OGOUPESXSA-N 2 2 210.321 0.969 50 0 BCAALP C[N@H+]1CCC[C@@H]1/C=C/C[NH+]1CCOCC1 ZINC000012949981 173022000 /nfs/dbraw/zinc/02/20/00/173022000.db2.gz IYLNSGXFNPATIF-OGOUPESXSA-N 2 2 210.321 0.969 50 0 BCAALP C[N@@H+]1CCN(C(=O)CC(F)(F)F)[C@@H](C[NH3+])C1 ZINC000087613549 173065173 /nfs/dbraw/zinc/06/51/73/173065173.db2.gz VQYYIBMHVHRNHK-ZETCQYMHSA-N 2 2 239.241 0.040 50 0 BCAALP C[N@H+]1CCN(C(=O)CC(F)(F)F)[C@@H](C[NH3+])C1 ZINC000087613549 173065175 /nfs/dbraw/zinc/06/51/75/173065175.db2.gz VQYYIBMHVHRNHK-ZETCQYMHSA-N 2 2 239.241 0.040 50 0 BCAALP C[C@H]1CN(C(=O)c2ccc3[nH+]ccn3c2)CC[NH2+]1 ZINC000179180433 177227351 /nfs/dbraw/zinc/22/73/51/177227351.db2.gz FNOAZMRHPWCPDS-JTQLQIEISA-N 2 2 244.298 0.768 50 0 BCAALP C[C@H]1C[NH+]=C2C(N3CC[NH+](C)CC3)=NC=CN21 ZINC000064551350 177282231 /nfs/dbraw/zinc/28/22/31/177282231.db2.gz SEDVCPLTNQFRAV-JTQLQIEISA-N 2 2 233.319 0.220 50 0 BCAALP C[C@H]1CN(C(=O)CCCn2cc[nH+]c2)CC[NH2+]1 ZINC000155086560 524468550 /nfs/dbraw/zinc/46/85/50/524468550.db2.gz MCKSXRMTGFSYLY-NSHDSACASA-N 2 2 236.319 0.484 50 0 BCAALP [NH3+][C@@H]1CCCN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000158013184 527346232 /nfs/dbraw/zinc/34/62/32/527346232.db2.gz ACBDJMVBEQJXML-LLVKDONJSA-N 2 2 236.319 0.613 50 0 BCAALP C[NH+]1CCC([NH2+][C@H]2CCCCNC2=O)CC1 ZINC000004022863 586503238 /nfs/dbraw/zinc/50/32/38/586503238.db2.gz JPWIEFHGUGDRAI-NSHDSACASA-N 2 2 225.336 0.339 50 0 BCAALP C[NH+]1CCC([N@@H+]2CCCC[C@@H]2CO)CC1 ZINC000000757587 642804167 /nfs/dbraw/zinc/80/41/67/642804167.db2.gz KQRRJRDXLGWHFE-GFCCVEGCSA-N 2 2 212.337 0.927 50 0 BCAALP C[NH+]1CCC([N@H+]2CCCC[C@@H]2CO)CC1 ZINC000000757587 642804168 /nfs/dbraw/zinc/80/41/68/642804168.db2.gz KQRRJRDXLGWHFE-GFCCVEGCSA-N 2 2 212.337 0.927 50 0 BCAALP CCn1c[nH+]cc1CNc1cc(C[NH3+])ncn1 ZINC000067490358 710984179 /nfs/dbraw/zinc/98/41/79/710984179.db2.gz XLVXARCULPDXMS-UHFFFAOYSA-N 2 2 232.291 0.764 50 0 BCAALP C[C@@H]1[NH2+]CCN(C(=O)/C=C/c2c[nH+]cn2C)[C@H]1C ZINC000888097041 711754417 /nfs/dbraw/zinc/75/44/17/711754417.db2.gz ZLFDGFPCAZTACI-NNOMMRTBSA-N 2 2 248.330 0.642 50 0 BCAALP Cc1cc2[nH+]cn(C[C@@H](O)C[NH3+])c2cc1C ZINC000019277386 178305583 /nfs/dbraw/zinc/30/55/83/178305583.db2.gz XPRVSNSRIYMSFV-JTQLQIEISA-N 2 2 219.288 0.973 50 0 BCAALP CC[NH+](CC)CCC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000004400451 342747381 /nfs/dbraw/zinc/74/73/81/342747381.db2.gz SPLKEQUSHJHMGF-NSHDSACASA-N 2 2 248.392 0.495 50 0 BCAALP [NH3+]Cc1ccccc1OCC[NH+]1CCOCC1 ZINC000005177653 342759606 /nfs/dbraw/zinc/75/96/06/342759606.db2.gz QHAMTJRGPZWTSO-UHFFFAOYSA-N 2 2 236.315 0.856 50 0 BCAALP C[C@@H]([NH3+])C(=O)N1CC[N@H+](C)C[C@H]1c1ccccc1 ZINC000042476911 362003297 /nfs/dbraw/zinc/00/32/97/362003297.db2.gz OMCIPPZZLVFPAE-YPMHNXCESA-N 2 2 247.342 0.849 50 0 BCAALP C[C@@H]([NH3+])C(=O)N1CC[N@@H+](C)C[C@H]1c1ccccc1 ZINC000042476911 362003302 /nfs/dbraw/zinc/00/33/02/362003302.db2.gz OMCIPPZZLVFPAE-YPMHNXCESA-N 2 2 247.342 0.849 50 0 BCAALP COCCn1cc[nH+]c1[C@H]1CCC[NH2+]C1 ZINC000096032241 187289244 /nfs/dbraw/zinc/28/92/44/187289244.db2.gz KIEXWRPIKAQARM-JTQLQIEISA-N 2 2 209.293 0.997 50 0 BCAALP CCC(=O)N1CC[C@H]([NH2+][C@@H]2C[C@@H](C)[N@H+](C)C2)C1 ZINC000685939680 537927871 /nfs/dbraw/zinc/92/78/71/537927871.db2.gz LFUCBTRODIMKJH-GRYCIOLGSA-N 2 2 239.363 0.680 50 0 BCAALP CCC(=O)N1CC[C@H]([NH2+][C@@H]2C[C@@H](C)[N@@H+](C)C2)C1 ZINC000685939680 537927882 /nfs/dbraw/zinc/92/78/82/537927882.db2.gz LFUCBTRODIMKJH-GRYCIOLGSA-N 2 2 239.363 0.680 50 0 BCAALP CCC(=O)N1CC[C@H]([NH2+][C@H]2C[C@@H](C)[N@H+](C)C2)C1 ZINC000685939681 537929389 /nfs/dbraw/zinc/92/93/89/537929389.db2.gz LFUCBTRODIMKJH-WOPDTQHZSA-N 2 2 239.363 0.680 50 0 BCAALP CCC(=O)N1CC[C@H]([NH2+][C@H]2C[C@@H](C)[N@@H+](C)C2)C1 ZINC000685939681 537929395 /nfs/dbraw/zinc/92/93/95/537929395.db2.gz LFUCBTRODIMKJH-WOPDTQHZSA-N 2 2 239.363 0.680 50 0 BCAALP Cc1nc(NC[C@H]2C[N@@H+](C)CCN2C)cc[nH+]1 ZINC000068806308 180200610 /nfs/dbraw/zinc/20/06/10/180200610.db2.gz FPHFJRXMKTVCNI-NSHDSACASA-N 2 2 235.335 0.443 50 0 BCAALP Cc1nc(NC[C@H]2C[N@H+](C)CCN2C)cc[nH+]1 ZINC000068806308 180200612 /nfs/dbraw/zinc/20/06/12/180200612.db2.gz FPHFJRXMKTVCNI-NSHDSACASA-N 2 2 235.335 0.443 50 0 BCAALP NC(=[NH2+])N1CC[NH+](Cc2ccccc2)CC1 ZINC000002569183 181188569 /nfs/dbraw/zinc/18/85/69/181188569.db2.gz GQXJKWWOHZLFEG-UHFFFAOYSA-N 2 2 218.304 0.698 50 0 BCAALP NC(=O)CC[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000097203766 181224858 /nfs/dbraw/zinc/22/48/58/181224858.db2.gz QAZADOYCTQXJOL-NSHDSACASA-N 2 2 248.330 0.691 50 0 BCAALP NC(=O)CC[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000097203766 181224862 /nfs/dbraw/zinc/22/48/62/181224862.db2.gz QAZADOYCTQXJOL-NSHDSACASA-N 2 2 248.330 0.691 50 0 BCAALP Cc1[nH+]c[nH]c1C[N@@H+]1C[C@H](O)[C@@H](OC(C)C)C1 ZINC000584890667 369038785 /nfs/dbraw/zinc/03/87/85/369038785.db2.gz HHBAJUBYFUSJQM-RYUDHWBXSA-N 2 2 239.319 0.688 50 0 BCAALP Cc1[nH+]c[nH]c1C[N@H+]1C[C@H](O)[C@@H](OC(C)C)C1 ZINC000584890667 369038789 /nfs/dbraw/zinc/03/87/89/369038789.db2.gz HHBAJUBYFUSJQM-RYUDHWBXSA-N 2 2 239.319 0.688 50 0 BCAALP CCC[NH+]1CCN(C(=O)C[NH+](C)C)CC1 ZINC000040540134 169201825 /nfs/dbraw/zinc/20/18/25/169201825.db2.gz HLXAUJGKSKAMSM-UHFFFAOYSA-N 2 2 213.325 0.102 50 0 BCAALP C(C[NH+]1CCOCC1)OC1CC[NH2+]CC1 ZINC000036963144 383924651 /nfs/dbraw/zinc/92/46/51/383924651.db2.gz UUQGNMBESFLGFR-UHFFFAOYSA-N 2 2 214.309 0.087 50 0 BCAALP C[NH+](C)CCC[NH+](C)CCC[NH+](C)C ZINC000001713107 383929028 /nfs/dbraw/zinc/92/90/28/383929028.db2.gz SKCNNQDRNPQEFU-UHFFFAOYSA-N 3 2 201.358 0.822 50 0 BCAALP C(C[NH+]1CCOCC1)OC[C@@H]1CCC[NH2+]C1 ZINC000014631140 384399048 /nfs/dbraw/zinc/39/90/48/384399048.db2.gz JDCBFNYTAJMBJF-GFCCVEGCSA-N 2 2 228.336 0.335 50 0 BCAALP COCCn1cc[nH+]c1[C@@H]1CCC[NH2+]C1 ZINC000096032240 384422545 /nfs/dbraw/zinc/42/25/45/384422545.db2.gz KIEXWRPIKAQARM-SNVBAGLBSA-N 2 2 209.293 0.997 50 0 BCAALP C[C@H]1CN(c2cc(N(C)C)[nH+]cn2)CC[NH2+]1 ZINC000098213698 384604032 /nfs/dbraw/zinc/60/40/32/384604032.db2.gz BCAIFVMUKQTYBG-VIFPVBQESA-N 2 2 221.308 0.341 50 0 BCAALP CO[C@H]1C[N@H+](C2CC[NH2+]CC2)C12CCOCC2 ZINC000169676573 385417221 /nfs/dbraw/zinc/41/72/21/385417221.db2.gz WNZAERLQRVYORF-LBPRGKRZSA-N 2 2 240.347 0.618 50 0 BCAALP CO[C@H]1C[N@@H+](C2CC[NH2+]CC2)C12CCOCC2 ZINC000169676573 385417223 /nfs/dbraw/zinc/41/72/23/385417223.db2.gz WNZAERLQRVYORF-LBPRGKRZSA-N 2 2 240.347 0.618 50 0 BCAALP Cc1[nH+]c(N2CC[NH+](C)CC2)ccc1N ZINC000036251008 132341833 /nfs/dbraw/zinc/34/18/33/132341833.db2.gz ATTXHUPHRDPBAE-UHFFFAOYSA-N 2 2 206.293 0.724 50 0 BCAALP CC(C)C[N@@H+]1C[C@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000299799529 135207120 /nfs/dbraw/zinc/20/71/20/135207120.db2.gz SDPRRFVVXBNXEN-MNOVXSKESA-N 2 2 227.352 0.569 50 0 BCAALP CC(C)C[N@H+]1C[C@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000299799529 135207122 /nfs/dbraw/zinc/20/71/22/135207122.db2.gz SDPRRFVVXBNXEN-MNOVXSKESA-N 2 2 227.352 0.569 50 0 BCAALP CNC(=O)CC1CC[NH+]([C@@H]2CCC[NH2+]C2)CC1 ZINC000067883501 173233859 /nfs/dbraw/zinc/23/38/59/173233859.db2.gz OHULYNSGMDXPBG-GFCCVEGCSA-N 2 2 239.363 0.587 50 0 BCAALP C[C@H](CS(C)(=O)=O)[N@H+]1C[C@H]2CC[C@@H](C1)[C@@H]2[NH3+] ZINC000426445490 635722430 /nfs/dbraw/zinc/72/24/30/635722430.db2.gz ICGXAPDEMZGZJF-CHWFTXMASA-N 2 2 246.376 0.089 50 0 BCAALP C[C@H](CS(C)(=O)=O)[N@@H+]1C[C@H]2CC[C@@H](C1)[C@@H]2[NH3+] ZINC000426445490 635722434 /nfs/dbraw/zinc/72/24/34/635722434.db2.gz ICGXAPDEMZGZJF-CHWFTXMASA-N 2 2 246.376 0.089 50 0 BCAALP CCn1c[nH+]cc1CNC(=O)[C@H](C)[NH+](C)C ZINC000426529285 640489495 /nfs/dbraw/zinc/48/94/95/640489495.db2.gz LURZIOPFJJJLDN-VIFPVBQESA-N 2 2 224.308 0.469 50 0 BCAALP C[NH+]1CCC([N@@H+]2CCCC[C@H]2CO)CC1 ZINC000000757585 642804402 /nfs/dbraw/zinc/80/44/02/642804402.db2.gz KQRRJRDXLGWHFE-LBPRGKRZSA-N 2 2 212.337 0.927 50 0 BCAALP C[NH+]1CCC([N@H+]2CCCC[C@H]2CO)CC1 ZINC000000757585 642804405 /nfs/dbraw/zinc/80/44/05/642804405.db2.gz KQRRJRDXLGWHFE-LBPRGKRZSA-N 2 2 212.337 0.927 50 0 BCAALP c1nc(SCC[NH2+][C@H]2CCC[NH2+]C2)n[nH]1 ZINC000067774454 710990502 /nfs/dbraw/zinc/99/05/02/710990502.db2.gz OWNZHSYETSPFGP-QMMMGPOBSA-N 2 2 227.337 0.238 50 0 BCAALP CC[NH+](CC)CCC[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000004400450 342747422 /nfs/dbraw/zinc/74/74/22/342747422.db2.gz SPLKEQUSHJHMGF-LLVKDONJSA-N 2 2 248.392 0.495 50 0 BCAALP C[C@@H](O)C[NH2+]CC[NH2+]Cc1ccsc1 ZINC000019990589 342965939 /nfs/dbraw/zinc/96/59/39/342965939.db2.gz LMBZZIDJJHPNAS-SECBINFHSA-N 2 2 214.334 0.808 50 0 BCAALP Cc1ccc(C[NH2+]CCC[NH2+]CCO)o1 ZINC000032500024 343236645 /nfs/dbraw/zinc/23/66/45/343236645.db2.gz ARPJRXKSFCDKDC-UHFFFAOYSA-N 2 2 212.293 0.650 50 0 BCAALP CC(C)([NH3+])C[NH+]1CCC2(CC1)OCCC[C@@H]2O ZINC000091663690 187287041 /nfs/dbraw/zinc/28/70/41/187287041.db2.gz IZKXFXHFXSJWFV-NSHDSACASA-N 2 2 242.363 0.730 50 0 BCAALP CNC(=O)C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@H]2C1 ZINC000245281179 537849420 /nfs/dbraw/zinc/84/94/20/537849420.db2.gz AAWSDHQNPXFRSW-WOPDTQHZSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@H]2C1 ZINC000245281179 537849428 /nfs/dbraw/zinc/84/94/28/537849428.db2.gz AAWSDHQNPXFRSW-WOPDTQHZSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@H]2C1 ZINC000245281179 537849436 /nfs/dbraw/zinc/84/94/36/537849436.db2.gz AAWSDHQNPXFRSW-WOPDTQHZSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@H]3[C@H]2C1 ZINC000245281179 537849440 /nfs/dbraw/zinc/84/94/40/537849440.db2.gz AAWSDHQNPXFRSW-WOPDTQHZSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@@H]2C1 ZINC000245281178 537849483 /nfs/dbraw/zinc/84/94/83/537849483.db2.gz AAWSDHQNPXFRSW-UTUOFQBUSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@H]3[C@@H]2C1 ZINC000245281178 537849492 /nfs/dbraw/zinc/84/94/92/537849492.db2.gz AAWSDHQNPXFRSW-UTUOFQBUSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@@H]2C1 ZINC000245281178 537849498 /nfs/dbraw/zinc/84/94/98/537849498.db2.gz AAWSDHQNPXFRSW-UTUOFQBUSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@H]3[C@@H]2C1 ZINC000245281178 537849504 /nfs/dbraw/zinc/84/95/04/537849504.db2.gz AAWSDHQNPXFRSW-UTUOFQBUSA-N 2 2 237.347 0.149 50 0 BCAALP C(C[NH+]1CCOCC1)SC1=[NH+]CCN1 ZINC000001509639 187301398 /nfs/dbraw/zinc/30/13/98/187301398.db2.gz OGQJWUWAZGIKCW-UHFFFAOYSA-N 2 2 215.322 0.011 50 0 BCAALP COC[C@H]([NH3+])C(=O)Nc1ccc(C)[nH+]c1C ZINC000088005029 351511730 /nfs/dbraw/zinc/51/17/30/351511730.db2.gz RKWJSDHRIDDIHC-VIFPVBQESA-N 2 2 223.276 0.611 50 0 BCAALP CCCCC12C[NH2+]CC(C)(C[NH2+]C1)C2=O ZINC000002861433 188335971 /nfs/dbraw/zinc/33/59/71/188335971.db2.gz KLRNBGWBFNKQRE-UHFFFAOYSA-N 2 2 210.321 0.945 50 0 BCAALP CC[NH+]1CCN(C2=NC=CN3C2=[NH+]C[C@@H]3C)CC1 ZINC000064551352 360181761 /nfs/dbraw/zinc/18/17/61/360181761.db2.gz SUPXVQNYGRCSIR-NSHDSACASA-N 2 2 247.346 0.610 50 0 BCAALP [NH3+]C1CC[NH+](CC(=O)NCc2ccccc2)CC1 ZINC000019688371 181343303 /nfs/dbraw/zinc/34/33/03/181343303.db2.gz CBCXZGSBAUODFJ-UHFFFAOYSA-N 2 2 247.342 0.726 50 0 BCAALP [NH3+]CC[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000023291829 181393791 /nfs/dbraw/zinc/39/37/91/181393791.db2.gz IGXOXJVEUVXEIN-MNOVXSKESA-N 2 2 233.315 0.226 50 0 BCAALP [NH3+]CC[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000023291829 181393793 /nfs/dbraw/zinc/39/37/93/181393793.db2.gz IGXOXJVEUVXEIN-MNOVXSKESA-N 2 2 233.315 0.226 50 0 BCAALP CNc1cc(N2CCC[C@H]2C[NH3+])nc[nH+]1 ZINC000071790923 384180630 /nfs/dbraw/zinc/18/06/30/384180630.db2.gz ZECYEEYVUPZUEP-QMMMGPOBSA-N 2 2 207.281 0.446 50 0 BCAALP CO[C@@H]1C[N@H+](C2CC[NH2+]CC2)C12CCOCC2 ZINC000169676572 385417433 /nfs/dbraw/zinc/41/74/33/385417433.db2.gz WNZAERLQRVYORF-GFCCVEGCSA-N 2 2 240.347 0.618 50 0 BCAALP CO[C@@H]1C[N@@H+](C2CC[NH2+]CC2)C12CCOCC2 ZINC000169676572 385417437 /nfs/dbraw/zinc/41/74/37/385417437.db2.gz WNZAERLQRVYORF-GFCCVEGCSA-N 2 2 240.347 0.618 50 0 BCAALP CCn1nc(C[NH+](C)C)c2c1CC[NH2+]C2 ZINC000064567301 387226399 /nfs/dbraw/zinc/22/63/99/387226399.db2.gz HQWRQAFLYWECCQ-UHFFFAOYSA-N 2 2 208.309 0.610 50 0 BCAALP CN(C)C(=O)C[N@H+](C)CC[C@H]1CCC[NH+]1C ZINC000089375346 387301000 /nfs/dbraw/zinc/30/10/00/387301000.db2.gz BSPIWMVHZRMDCE-LLVKDONJSA-N 2 2 227.352 0.491 50 0 BCAALP CN(C)C(=O)C[N@@H+](C)CC[C@H]1CCC[NH+]1C ZINC000089375346 387301004 /nfs/dbraw/zinc/30/10/04/387301004.db2.gz BSPIWMVHZRMDCE-LLVKDONJSA-N 2 2 227.352 0.491 50 0 BCAALP CN(C)C(=O)C[NH+](C)CC[C@H]1CCC[N@@H+]1C ZINC000089375346 387301010 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ZINC000253495412 168225636 /nfs/dbraw/zinc/22/56/36/168225636.db2.gz CTIWSJOZRPBMGL-UHFFFAOYSA-N 2 2 248.330 0.783 50 0 BCAALP C[N@@H+]1CCC[C@@H]1c1nc(C2C[NH2+]C2)no1 ZINC000169676842 173036514 /nfs/dbraw/zinc/03/65/14/173036514.db2.gz QCOGZQXTECUXCZ-MRVPVSSYSA-N 2 2 208.265 0.523 50 0 BCAALP C[N@H+]1CCC[C@@H]1c1nc(C2C[NH2+]C2)no1 ZINC000169676842 173036516 /nfs/dbraw/zinc/03/65/16/173036516.db2.gz QCOGZQXTECUXCZ-MRVPVSSYSA-N 2 2 208.265 0.523 50 0 BCAALP CN1C[C@H]([NH2+][C@H]2CC[N@@H+](C3CC3)C2)CCC1=O ZINC000084061352 173195649 /nfs/dbraw/zinc/19/56/49/173195649.db2.gz KBDGQILLTNLMBU-MNOVXSKESA-N 2 2 237.347 0.434 50 0 BCAALP CN1C[C@H]([NH2+][C@H]2CC[N@H+](C3CC3)C2)CCC1=O ZINC000084061352 173195652 /nfs/dbraw/zinc/19/56/52/173195652.db2.gz KBDGQILLTNLMBU-MNOVXSKESA-N 2 2 237.347 0.434 50 0 BCAALP COCC[N@@H+]1CCC[C@H]([NH2+]C2CCOCC2)C1 ZINC000089414532 174309219 /nfs/dbraw/zinc/30/92/19/174309219.db2.gz GFCOGFSCXROIEQ-ZDUSSCGKSA-N 2 2 242.363 0.866 50 0 BCAALP COCC[N@H+]1CCC[C@H]([NH2+]C2CCOCC2)C1 ZINC000089414532 174309221 /nfs/dbraw/zinc/30/92/21/174309221.db2.gz GFCOGFSCXROIEQ-ZDUSSCGKSA-N 2 2 242.363 0.866 50 0 BCAALP COc1ccc2[nH]c(CCNC(N)=[NH2+])[nH+]c2c1 ZINC000021984685 175228233 /nfs/dbraw/zinc/22/82/33/175228233.db2.gz RQQOTCJKDFTNSH-UHFFFAOYSA-N 2 2 233.275 0.597 50 0 BCAALP Cc1c[nH]c(CN(C)C(=O)[C@H]2C=CC[NH2+]2)[nH+]1 ZINC000534652990 323157558 /nfs/dbraw/zinc/15/75/58/323157558.db2.gz YSNMADQZTMEXCW-SECBINFHSA-N 2 2 220.276 0.205 50 0 BCAALP Cc1[nH+]c(CNC(=O)[C@@H](C)[NH+](C)C)n(C)c1C ZINC000426413054 534379445 /nfs/dbraw/zinc/37/94/45/534379445.db2.gz VYRSTAPRPRMESG-SNVBAGLBSA-N 2 2 238.335 0.603 50 0 BCAALP Nc1nc(N2CCOCC2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000244831527 527560018 /nfs/dbraw/zinc/56/00/18/527560018.db2.gz UFLAEUOTNWDUSO-DTORHVGOSA-N 2 2 249.318 0.100 50 0 BCAALP [NH3+][C@@H]1C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000019536839 342951523 /nfs/dbraw/zinc/95/15/23/342951523.db2.gz ABIXKBMKJXACGJ-HNFVBEJKSA-N 2 2 243.354 0.513 50 0 BCAALP [NH3+][C@@H]1C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3 ZINC000019536839 342951525 /nfs/dbraw/zinc/95/15/25/342951525.db2.gz ABIXKBMKJXACGJ-HNFVBEJKSA-N 2 2 243.354 0.513 50 0 BCAALP C[C@@H](C[NH2+]CC[NH2+]CCO)c1ccccc1 ZINC000020477688 342986566 /nfs/dbraw/zinc/98/65/66/342986566.db2.gz GQTIGIZZCJOHDO-LBPRGKRZSA-N 2 2 222.332 0.962 50 0 BCAALP C[N@@H+]1CCC[C@@H]([NH2+]C[C@H]2CNc3ccnn3C2)C1 ZINC000241161370 344116672 /nfs/dbraw/zinc/11/66/72/344116672.db2.gz KAICCYOQWGMHAV-NWDGAFQWSA-N 2 2 249.362 0.609 50 0 BCAALP C[N@H+]1CCC[C@@H]([NH2+]C[C@H]2CNc3ccnn3C2)C1 ZINC000241161370 344116674 /nfs/dbraw/zinc/11/66/74/344116674.db2.gz KAICCYOQWGMHAV-NWDGAFQWSA-N 2 2 249.362 0.609 50 0 BCAALP CC(C)[N@H+](C)CC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000219823792 191132031 /nfs/dbraw/zinc/13/20/31/191132031.db2.gz QQFSKDOVXDQCIF-UHFFFAOYSA-N 2 2 224.308 0.708 50 0 BCAALP CC(C)[N@@H+](C)CC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000219823792 191132034 /nfs/dbraw/zinc/13/20/34/191132034.db2.gz QQFSKDOVXDQCIF-UHFFFAOYSA-N 2 2 224.308 0.708 50 0 BCAALP CC(=O)N1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000019637076 188349853 /nfs/dbraw/zinc/34/98/53/188349853.db2.gz ZNGAKFLSQZSALV-UHFFFAOYSA-N 2 2 225.336 0.245 50 0 BCAALP CCC(=O)N1CC[C@H]([NH2+][C@@H]2C[C@H](C)[N@H+](C)C2)C1 ZINC000095423862 538601705 /nfs/dbraw/zinc/60/17/05/538601705.db2.gz LFUCBTRODIMKJH-SDDRHHMPSA-N 2 2 239.363 0.680 50 0 BCAALP CCC(=O)N1CC[C@H]([NH2+][C@@H]2C[C@H](C)[N@@H+](C)C2)C1 ZINC000095423862 538601717 /nfs/dbraw/zinc/60/17/17/538601717.db2.gz LFUCBTRODIMKJH-SDDRHHMPSA-N 2 2 239.363 0.680 50 0 BCAALP OCC[NH2+]CC[NH2+]CC1CCCCC1 ZINC000022823173 183078080 /nfs/dbraw/zinc/07/80/80/183078080.db2.gz XOTBUBLVEBAKEU-UHFFFAOYSA-N 2 2 200.326 0.738 50 0 BCAALP Cc1nc(C[NH3+])cc(N(C)Cc2[nH]cc[nH+]2)n1 ZINC000067805101 383950395 /nfs/dbraw/zinc/95/03/95/383950395.db2.gz ZHXASGGJAJMKKL-UHFFFAOYSA-N 2 2 232.291 0.603 50 0 BCAALP C[C@@H]1CN(c2cc(N3CCCC3)[nH+]cn2)CC[NH2+]1 ZINC000098213699 384604273 /nfs/dbraw/zinc/60/42/73/384604273.db2.gz QVTSHCXXNAFOPS-LLVKDONJSA-N 2 2 247.346 0.875 50 0 BCAALP [NH3+]C[C@@H]1C[C@H](O)C[N@@H+]1Cc1ccccc1 ZINC000101740439 384689258 /nfs/dbraw/zinc/68/92/58/384689258.db2.gz OJLWRBSJLOKJNJ-RYUDHWBXSA-N 2 2 206.289 0.581 50 0 BCAALP [NH3+]C[C@@H]1C[C@H](O)C[N@H+]1Cc1ccccc1 ZINC000101740439 384689263 /nfs/dbraw/zinc/68/92/63/384689263.db2.gz OJLWRBSJLOKJNJ-RYUDHWBXSA-N 2 2 206.289 0.581 50 0 BCAALP [NH3+][C@H]1CCN(C(=O)c2ccc3[nH+]ccn3c2)C1 ZINC000178269160 385218884 /nfs/dbraw/zinc/21/88/84/385218884.db2.gz MRILAGUETVJMAQ-JTQLQIEISA-N 2 2 230.271 0.508 50 0 BCAALP COC(=O)C[N@@H+]1CC[C@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000089929998 388373428 /nfs/dbraw/zinc/37/34/28/388373428.db2.gz KGJUJVKMHPXJGV-QWRGUYRKSA-N 2 2 237.303 0.939 50 0 BCAALP COC(=O)C[N@H+]1CC[C@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000089929998 388373430 /nfs/dbraw/zinc/37/34/30/388373430.db2.gz KGJUJVKMHPXJGV-QWRGUYRKSA-N 2 2 237.303 0.939 50 0 BCAALP [NH3+]CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000011755228 132320530 /nfs/dbraw/zinc/32/05/30/132320530.db2.gz YHXOZLILJGXSHL-UHFFFAOYSA-N 2 2 234.303 0.079 50 0 BCAALP c1nc(N2CC[NH2+]CC2)cc(N2CCCC2)[nH+]1 ZINC000026423802 132333551 /nfs/dbraw/zinc/33/35/51/132333551.db2.gz SFIJOJRBBKDWTC-UHFFFAOYSA-N 2 2 233.319 0.486 50 0 BCAALP Cc1[nH+]ccn1-c1nccc(N2CC[NH2+]CC2)n1 ZINC000040449818 132347808 /nfs/dbraw/zinc/34/78/08/132347808.db2.gz IRMBLIPWILTUEG-UHFFFAOYSA-N 2 2 244.302 0.380 50 0 BCAALP CC12C[NH2+]CC(c3ccccc3)(C[NH2+]C1)C2=O ZINC000000529028 168074312 /nfs/dbraw/zinc/07/43/12/168074312.db2.gz YWTILELYMZMSAU-UHFFFAOYSA-N 2 2 230.311 0.706 50 0 BCAALP CCOCC[N@H+](C)C[C@H](O)C[NH+](C)C(C)C ZINC000309222914 170389827 /nfs/dbraw/zinc/38/98/27/170389827.db2.gz HACDACJFPXVURG-LBPRGKRZSA-N 2 2 232.368 0.656 50 0 BCAALP CCOCC[N@@H+](C)C[C@H](O)C[NH+](C)C(C)C ZINC000309222914 170389829 /nfs/dbraw/zinc/38/98/29/170389829.db2.gz HACDACJFPXVURG-LBPRGKRZSA-N 2 2 232.368 0.656 50 0 BCAALP CCOCC[NH+](C)C[C@H](O)C[N@H+](C)C(C)C ZINC000309222914 170389831 /nfs/dbraw/zinc/38/98/31/170389831.db2.gz HACDACJFPXVURG-LBPRGKRZSA-N 2 2 232.368 0.656 50 0 BCAALP CCOCC[NH+](C)C[C@H](O)C[N@@H+](C)C(C)C ZINC000309222914 170389832 /nfs/dbraw/zinc/38/98/32/170389832.db2.gz HACDACJFPXVURG-LBPRGKRZSA-N 2 2 232.368 0.656 50 0 BCAALP C[C@H]1C[NH2+]CCN1C(=O)c1ccc2[nH+]ccn2c1 ZINC000178496422 177284178 /nfs/dbraw/zinc/28/41/78/177284178.db2.gz SGFOGPURTSBMLA-JTQLQIEISA-N 2 2 244.298 0.768 50 0 BCAALP C([NH2+]C(C1CC1)C1CC1)[C@@H]1C[NH+]2CCN1CC2 ZINC000090649367 487980631 /nfs/dbraw/zinc/98/06/31/487980631.db2.gz YTFHWZATDAUATI-CYBMUJFWSA-N 2 2 235.375 0.764 50 0 BCAALP c1nc(SCC[NH2+][C@@H]2CCC[NH2+]C2)n[nH]1 ZINC000067774451 710990024 /nfs/dbraw/zinc/99/00/24/710990024.db2.gz OWNZHSYETSPFGP-MRVPVSSYSA-N 2 2 227.337 0.238 50 0 BCAALP C[C@@H]1[C@H](C)[NH2+]CCN1C(=O)/C=C\c1c[nH+]cn1C ZINC000888097042 711754451 /nfs/dbraw/zinc/75/44/51/711754451.db2.gz ZLFDGFPCAZTACI-NRFYAWERSA-N 2 2 248.330 0.642 50 0 BCAALP C[C@@H]1[NH2+]CCC[C@@H]1NC(=O)/C=C\c1c[nH+]cn1C ZINC000888097002 711754629 /nfs/dbraw/zinc/75/46/29/711754629.db2.gz YNIDMZXDAMJPQE-DZGUGMOBSA-N 2 2 248.330 0.690 50 0 BCAALP C[NH+]1CCC([NH2+]CC(=O)NC(C)(C)C)CC1 ZINC000037249957 361786970 /nfs/dbraw/zinc/78/69/70/361786970.db2.gz XNXDWHGJVRPAHC-UHFFFAOYSA-N 2 2 227.352 0.585 50 0 BCAALP CC[NH+]1CCN(c2ccc(N)[nH+]c2)CC1 ZINC000019868290 342960484 /nfs/dbraw/zinc/96/04/84/342960484.db2.gz QKUYGFBCRZYCEB-UHFFFAOYSA-N 2 2 206.293 0.806 50 0 BCAALP Cc1ccsc1C[NH2+]CC[NH2+]CCO ZINC000023254519 343062748 /nfs/dbraw/zinc/06/27/48/343062748.db2.gz XIEPXXOCHGBIOP-UHFFFAOYSA-N 2 2 214.334 0.728 50 0 BCAALP CC(=O)N1CCC([NH2+]CC[NH+](C)C)CC1 ZINC000034994830 343282751 /nfs/dbraw/zinc/28/27/51/343282751.db2.gz BNBZUGBVKMIPJE-UHFFFAOYSA-N 2 2 213.325 0.149 50 0 BCAALP Cn1cc(C[NH2+]CCn2cc[nH+]c2)cn1 ZINC000041041896 343413683 /nfs/dbraw/zinc/41/36/83/343413683.db2.gz LTJRWFGZAOWIFK-UHFFFAOYSA-N 2 2 205.265 0.406 50 0 BCAALP Cc1[nH+]c2n(c1CN1CC[NH2+]CC1)CCCC2 ZINC000082653318 180110501 /nfs/dbraw/zinc/11/05/01/180110501.db2.gz WXMHQTNASCFIJE-UHFFFAOYSA-N 2 2 234.347 0.933 50 0 BCAALP Cc1nc(NC[C@@H]2C[N@@H+](C)CCN2C)cc[nH+]1 ZINC000068806304 180201532 /nfs/dbraw/zinc/20/15/32/180201532.db2.gz FPHFJRXMKTVCNI-LLVKDONJSA-N 2 2 235.335 0.443 50 0 BCAALP Cc1nc(NC[C@@H]2C[N@H+](C)CCN2C)cc[nH+]1 ZINC000068806304 180201535 /nfs/dbraw/zinc/20/15/35/180201535.db2.gz FPHFJRXMKTVCNI-LLVKDONJSA-N 2 2 235.335 0.443 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@H]2CCCC[C@@H]2O)C[N@@H+]1C ZINC000252180903 538085700 /nfs/dbraw/zinc/08/57/00/538085700.db2.gz SWHWXBREZMEPNY-RHYQMDGZSA-N 2 2 212.337 0.972 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@H]2CCCC[C@@H]2O)C[N@H+]1C ZINC000252180903 538085707 /nfs/dbraw/zinc/08/57/07/538085707.db2.gz SWHWXBREZMEPNY-RHYQMDGZSA-N 2 2 212.337 0.972 50 0 BCAALP Cc1[nH+]cn(-c2cc(NCC[NH3+])ncn2)c1C ZINC000206580619 180286442 /nfs/dbraw/zinc/28/64/42/180286442.db2.gz IOXXNOCIJIVZSA-UHFFFAOYSA-N 2 2 232.291 0.650 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@H]2CCC[C@H]2CO)C[N@@H+]1C ZINC000300394391 538111501 /nfs/dbraw/zinc/11/15/01/538111501.db2.gz RQRCBSMEKSJQDB-RHYQMDGZSA-N 2 2 212.337 0.830 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@H]2CCC[C@H]2CO)C[N@H+]1C ZINC000300394391 538111502 /nfs/dbraw/zinc/11/15/02/538111502.db2.gz RQRCBSMEKSJQDB-RHYQMDGZSA-N 2 2 212.337 0.830 50 0 BCAALP [NH3+]C1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000019688364 181343746 /nfs/dbraw/zinc/34/37/46/181343746.db2.gz FSDCCFFIOYIWNZ-UHFFFAOYSA-N 2 2 211.309 0.032 50 0 BCAALP C[NH+](C)CCC[NH2+]Cc1cccc(C(N)=O)c1 ZINC000020054182 384570939 /nfs/dbraw/zinc/57/09/39/384570939.db2.gz COHBXXZDZVCKBZ-UHFFFAOYSA-N 2 2 235.331 0.827 50 0 BCAALP COC(=O)[C@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000022015297 384723414 /nfs/dbraw/zinc/72/34/14/384723414.db2.gz NGBZRZOOOZZVOC-SNVBAGLBSA-N 2 2 212.293 0.376 50 0 BCAALP COC(=O)[C@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000022015297 384723422 /nfs/dbraw/zinc/72/34/22/384723422.db2.gz NGBZRZOOOZZVOC-SNVBAGLBSA-N 2 2 212.293 0.376 50 0 BCAALP Nc1[nH+]cnc2c1cnn2[C@H]1CCC[NH2+]C1 ZINC000146378760 384795706 /nfs/dbraw/zinc/79/57/06/384795706.db2.gz HLOWGQUGVMJJBH-ZETCQYMHSA-N 2 2 218.264 0.333 50 0 BCAALP CN(C)c1cc(N2C[C@@H]3C[NH+](C)C[C@H]3C2)nc[nH+]1 ZINC000575607305 387393423 /nfs/dbraw/zinc/39/34/23/387393423.db2.gz NCQUKABVAQCDLW-QWRGUYRKSA-N 2 2 247.346 0.540 50 0 BCAALP CN(C)c1cc(N2C[C@@H]3C[NH+](C)C[C@H]3C2)[nH+]cn1 ZINC000575607305 387393426 /nfs/dbraw/zinc/39/34/26/387393426.db2.gz NCQUKABVAQCDLW-QWRGUYRKSA-N 2 2 247.346 0.540 50 0 BCAALP C[C@H]([NH3+])C(=O)N1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC000040456429 387804015 /nfs/dbraw/zinc/80/40/15/387804015.db2.gz OMCIPPZZLVFPAE-WCQYABFASA-N 2 2 247.342 0.849 50 0 BCAALP C[C@H]([NH3+])C(=O)N1CC[N@@H+](C)C[C@@H]1c1ccccc1 ZINC000040456429 387804019 /nfs/dbraw/zinc/80/40/19/387804019.db2.gz OMCIPPZZLVFPAE-WCQYABFASA-N 2 2 247.342 0.849 50 0 BCAALP Cc1cc(NCC[N@H+]2C[C@H]3CC[C@@H](C2)O3)nc[nH+]1 ZINC000333744112 411648408 /nfs/dbraw/zinc/64/84/08/411648408.db2.gz WITPBALMVDQRGW-TXEJJXNPSA-N 2 2 248.330 1.060 50 0 BCAALP Cc1cc(NCC[N@@H+]2C[C@H]3CC[C@@H](C2)O3)nc[nH+]1 ZINC000333744112 411648413 /nfs/dbraw/zinc/64/84/13/411648413.db2.gz WITPBALMVDQRGW-TXEJJXNPSA-N 2 2 248.330 1.060 50 0 BCAALP C[N@@H+]1CCN(C(=O)CC(F)(F)F)[C@H](C[NH3+])C1 ZINC000087613548 173064892 /nfs/dbraw/zinc/06/48/92/173064892.db2.gz VQYYIBMHVHRNHK-SSDOTTSWSA-N 2 2 239.241 0.040 50 0 BCAALP C[N@H+]1CCN(C(=O)CC(F)(F)F)[C@H](C[NH3+])C1 ZINC000087613548 173064894 /nfs/dbraw/zinc/06/48/94/173064894.db2.gz VQYYIBMHVHRNHK-SSDOTTSWSA-N 2 2 239.241 0.040 50 0 BCAALP COc1ccc(C[NH2+]CC[NH2+]CCO)cc1 ZINC000022076134 175106741 /nfs/dbraw/zinc/10/67/41/175106741.db2.gz SDJXCBBBMUGHGN-UHFFFAOYSA-N 2 2 224.304 0.367 50 0 BCAALP C([NH2+]C(C1CC1)C1CC1)[C@H]1C[NH+]2CCN1CC2 ZINC000090649368 487980711 /nfs/dbraw/zinc/98/07/11/487980711.db2.gz YTFHWZATDAUATI-ZDUSSCGKSA-N 2 2 235.375 0.764 50 0 BCAALP CC[NH+]1CCC([NH2+][C@@H]2CCCCNC2=O)CC1 ZINC000003683622 342791243 /nfs/dbraw/zinc/79/12/43/342791243.db2.gz DGYHRCAIIPJDDY-GFCCVEGCSA-N 2 2 239.363 0.729 50 0 BCAALP Nc1c[nH+]ccc1NCC[NH+]1CCOCC1 ZINC000019755394 342956343 /nfs/dbraw/zinc/95/63/43/342956343.db2.gz MJRBSCNJGKZPSX-UHFFFAOYSA-N 2 2 222.292 0.408 50 0 BCAALP C[NH+](C)[C@@H](C[NH3+])c1ccc2c(c1)OCO2 ZINC000039174839 343386908 /nfs/dbraw/zinc/38/69/08/343386908.db2.gz SXDFXSFPGBVGEB-VIFPVBQESA-N 2 2 208.261 0.977 50 0 BCAALP C[NH+]1CCC([NH2+]CCn2cc[nH+]c2)CC1 ZINC000041041861 343413676 /nfs/dbraw/zinc/41/36/76/343413676.db2.gz TUBPCNUQSQTPNE-UHFFFAOYSA-N 3 2 208.309 0.567 50 0 BCAALP C[C@@H]1C[C@@H]([NH2+]C2CCC(O)CC2)C[N@@H+]1C ZINC000090800752 187275244 /nfs/dbraw/zinc/27/52/44/187275244.db2.gz WQOKZJXNIYDHON-QTAHKJALSA-N 2 2 212.337 0.972 50 0 BCAALP C[C@@H]1C[C@@H]([NH2+]C2CCC(O)CC2)C[N@H+]1C ZINC000090800752 187275246 /nfs/dbraw/zinc/27/52/46/187275246.db2.gz WQOKZJXNIYDHON-QTAHKJALSA-N 2 2 212.337 0.972 50 0 BCAALP C[N@@H+]1CCC[C@H]([NH2+]C[C@H]2CNc3ccnn3C2)C1 ZINC000241161371 344116657 /nfs/dbraw/zinc/11/66/57/344116657.db2.gz KAICCYOQWGMHAV-RYUDHWBXSA-N 2 2 249.362 0.609 50 0 BCAALP C[N@H+]1CCC[C@H]([NH2+]C[C@H]2CNc3ccnn3C2)C1 ZINC000241161371 344116658 /nfs/dbraw/zinc/11/66/58/344116658.db2.gz KAICCYOQWGMHAV-RYUDHWBXSA-N 2 2 249.362 0.609 50 0 BCAALP Cc1cccc(N2C[C@H]3OCC[N@@H+](C)[C@H]3C2)[nH+]1 ZINC000097163367 179123685 /nfs/dbraw/zinc/12/36/85/179123685.db2.gz NXHUKXMYKXAVIZ-NWDGAFQWSA-N 2 2 233.315 0.909 50 0 BCAALP Cc1cccc(N2C[C@H]3OCC[N@H+](C)[C@H]3C2)[nH+]1 ZINC000097163367 179123687 /nfs/dbraw/zinc/12/36/87/179123687.db2.gz NXHUKXMYKXAVIZ-NWDGAFQWSA-N 2 2 233.315 0.909 50 0 BCAALP NC(=[NH2+])NC(=[NH2+])Nc1cc(-c2cccs2)n[nH]1 ZINC000020459061 181188109 /nfs/dbraw/zinc/18/81/09/181188109.db2.gz CIZJPNLQPWQTLG-UHFFFAOYSA-N 2 2 249.303 0.968 50 0 BCAALP NC(=[NH2+])NC(=[NH2+])Nc1cc(-c2cccs2)[nH]n1 ZINC000020459061 181188111 /nfs/dbraw/zinc/18/81/11/181188111.db2.gz CIZJPNLQPWQTLG-UHFFFAOYSA-N 2 2 249.303 0.968 50 0 BCAALP CCC(=O)N1CC[C@H]([NH2+][C@H]2C[C@H](C)[N@H+](C)C2)C1 ZINC000095423864 538603348 /nfs/dbraw/zinc/60/33/48/538603348.db2.gz LFUCBTRODIMKJH-SRVKXCTJSA-N 2 2 239.363 0.680 50 0 BCAALP CCC(=O)N1CC[C@H]([NH2+][C@H]2C[C@H](C)[N@@H+](C)C2)C1 ZINC000095423864 538603354 /nfs/dbraw/zinc/60/33/54/538603354.db2.gz LFUCBTRODIMKJH-SRVKXCTJSA-N 2 2 239.363 0.680 50 0 BCAALP OCC[NH2+]CC[NH2+]Cc1ccc(F)cc1 ZINC000023263544 183078118 /nfs/dbraw/zinc/07/81/18/183078118.db2.gz OJTKAQKUYKSCBX-UHFFFAOYSA-N 2 2 212.268 0.497 50 0 BCAALP c1ccc(CC[N@@H+]2CCC[NH2+]CC2)nc1 ZINC000019702162 183391617 /nfs/dbraw/zinc/39/16/17/183391617.db2.gz OYHOYOZEGDULOB-UHFFFAOYSA-N 2 2 205.305 0.919 50 0 BCAALP c1ccc(CC[N@H+]2CCC[NH2+]CC2)nc1 ZINC000019702162 183391618 /nfs/dbraw/zinc/39/16/18/183391618.db2.gz OYHOYOZEGDULOB-UHFFFAOYSA-N 2 2 205.305 0.919 50 0 BCAALP C[NH+](C)Cc1nc(C2([NH3+])CCCC2)no1 ZINC000068583812 383999711 /nfs/dbraw/zinc/99/97/11/383999711.db2.gz HCGRNRVEULOOGF-UHFFFAOYSA-N 2 2 210.281 0.859 50 0 BCAALP [NH3+][C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000100279198 384630646 /nfs/dbraw/zinc/63/06/46/384630646.db2.gz QETCDVMSZOJWMB-OLZOCXBDSA-N 2 2 220.316 0.828 50 0 BCAALP [NH3+][C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000100279198 384630651 /nfs/dbraw/zinc/63/06/51/384630651.db2.gz QETCDVMSZOJWMB-OLZOCXBDSA-N 2 2 220.316 0.828 50 0 BCAALP [NH3+]C[C@@H]1C[C@@H](O)C[N@@H+]1Cc1ccccc1 ZINC000022112773 384733909 /nfs/dbraw/zinc/73/39/09/384733909.db2.gz OJLWRBSJLOKJNJ-NWDGAFQWSA-N 2 2 206.289 0.581 50 0 BCAALP [NH3+]C[C@@H]1C[C@@H](O)C[N@H+]1Cc1ccccc1 ZINC000022112773 384733917 /nfs/dbraw/zinc/73/39/17/384733917.db2.gz OJLWRBSJLOKJNJ-NWDGAFQWSA-N 2 2 206.289 0.581 50 0 BCAALP Nc1[nH+]cnc2c1cnn2[C@@H]1CCC[NH2+]C1 ZINC000146378579 384795853 /nfs/dbraw/zinc/79/58/53/384795853.db2.gz HLOWGQUGVMJJBH-SSDOTTSWSA-N 2 2 218.264 0.333 50 0 BCAALP CC(C)[N@H+](C)CC(=O)NC1=[NH+]CCS1 ZINC000058415026 385001879 /nfs/dbraw/zinc/00/18/79/385001879.db2.gz PVDSHFVIVXTBRO-UHFFFAOYSA-N 2 2 215.322 0.546 50 0 BCAALP C[NH+](C)[C@@H]1CCN(c2ccc(N)[nH+]c2)C1 ZINC000062965553 385197974 /nfs/dbraw/zinc/19/79/74/385197974.db2.gz MUZKJZJKWSWAGZ-SNVBAGLBSA-N 2 2 206.293 0.804 50 0 BCAALP CNc1cc(N2CCC[C@@H](C[NH3+])C2)nc[nH+]1 ZINC000062150952 385162945 /nfs/dbraw/zinc/16/29/45/385162945.db2.gz UUSGAIBDZZWMQJ-VIFPVBQESA-N 2 2 221.308 0.693 50 0 BCAALP CNc1cc(N2CCC[C@@H](C[NH3+])C2)[nH+]cn1 ZINC000062150952 385162952 /nfs/dbraw/zinc/16/29/52/385162952.db2.gz UUSGAIBDZZWMQJ-VIFPVBQESA-N 2 2 221.308 0.693 50 0 BCAALP C[NH2+][C@@H]1CCCN(C(=O)CCn2cc[nH+]c2)C1 ZINC000053202387 387019873 /nfs/dbraw/zinc/01/98/73/387019873.db2.gz XBNCDDJYFULMHR-LLVKDONJSA-N 2 2 236.319 0.484 50 0 BCAALP CN(C)c1cc(N2C[C@H]3C[NH+](C)C[C@@H]3C2)nc[nH+]1 ZINC000575607288 387393408 /nfs/dbraw/zinc/39/34/08/387393408.db2.gz NCQUKABVAQCDLW-GHMZBOCLSA-N 2 2 247.346 0.540 50 0 BCAALP CN(C)c1cc(N2C[C@H]3C[NH+](C)C[C@@H]3C2)[nH+]cn1 ZINC000575607288 387393414 /nfs/dbraw/zinc/39/34/14/387393414.db2.gz NCQUKABVAQCDLW-GHMZBOCLSA-N 2 2 247.346 0.540 50 0 BCAALP CC(C)[NH+]1CCN(c2[nH+]ccn2C)CC1 ZINC000266927406 387568903 /nfs/dbraw/zinc/56/89/03/387568903.db2.gz NMEREXFONFPHGY-UHFFFAOYSA-N 2 2 208.309 0.951 50 0 BCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)N[C@H]2CCc3ccccc32)C1 ZINC000067697185 388406831 /nfs/dbraw/zinc/40/68/31/388406831.db2.gz BEHGMPIWRPOHSW-WXHSDQCUSA-N 2 2 245.326 0.479 50 0 BCAALP c1cn(CC2(Cn3cc[nH+]c3)COC2)c[nH+]1 ZINC000002454226 388727156 /nfs/dbraw/zinc/72/71/56/388727156.db2.gz AGNJXISWTGXIEY-UHFFFAOYSA-N 2 2 218.260 0.796 50 0 BCAALP CCc1nc(N2CC[NH2+]CC2)cc(C)[nH+]1 ZINC000004945063 132317120 /nfs/dbraw/zinc/31/71/20/132317120.db2.gz JWSBILVBQJUNHF-UHFFFAOYSA-N 2 2 206.293 0.757 50 0 BCAALP Cc1cc(N(C)C2CC[NH2+]CC2)nc[nH+]1 ZINC000107201397 322862020 /nfs/dbraw/zinc/86/20/20/322862020.db2.gz SRKVICFEEBEOGZ-UHFFFAOYSA-N 2 2 206.293 0.973 50 0 BCAALP COc1ccc(C[NH3+])cc1C[NH+]1CCOCC1 ZINC000022200885 175097120 /nfs/dbraw/zinc/09/71/20/175097120.db2.gz ZAXKUGYPOYLLAC-UHFFFAOYSA-N 2 2 236.315 0.986 50 0 BCAALP C[C@@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@@H](C)[NH2+]1 ZINC000111749137 176246386 /nfs/dbraw/zinc/24/63/86/176246386.db2.gz DSBNWKGQLHRWTO-GHMZBOCLSA-N 2 2 236.319 0.482 50 0 BCAALP CC(C)[C@H](C)[NH2+]C[C@H]1C[NH+]2CCN1CC2 ZINC000090649365 487979961 /nfs/dbraw/zinc/97/99/61/487979961.db2.gz VATNIOLEVVGQQO-RYUDHWBXSA-N 2 2 211.353 0.620 50 0 BCAALP [NH3+][C@H]1CCCN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000158013041 527398023 /nfs/dbraw/zinc/39/80/23/527398023.db2.gz ACBDJMVBEQJXML-NSHDSACASA-N 2 2 236.319 0.613 50 0 BCAALP Cc1cccc(CNC(=O)[C@@H]2C[C@@H]([NH3+])C[NH2+]2)c1 ZINC000067881710 710877844 /nfs/dbraw/zinc/87/78/44/710877844.db2.gz XZCKXTWQTAEWKS-NEPJUHHUSA-N 2 2 233.315 0.300 50 0 BCAALP C[C@@H]1[NH2+]CCN(C(=O)/C=C\c2c[nH+]cn2C)[C@H]1C ZINC000888097043 711754457 /nfs/dbraw/zinc/75/44/57/711754457.db2.gz ZLFDGFPCAZTACI-XXJOZFEBSA-N 2 2 248.330 0.642 50 0 BCAALP [NH3+][C@@]1(CO)CCC[N@H+](Cc2ccccc2)C1 ZINC000038124715 343371832 /nfs/dbraw/zinc/37/18/32/343371832.db2.gz QEWVFFOOCJNJEO-ZDUSSCGKSA-N 2 2 220.316 0.972 50 0 BCAALP [NH3+][C@@]1(CO)CCC[N@@H+](Cc2ccccc2)C1 ZINC000038124715 343371834 /nfs/dbraw/zinc/37/18/34/343371834.db2.gz QEWVFFOOCJNJEO-ZDUSSCGKSA-N 2 2 220.316 0.972 50 0 BCAALP Cc1[nH+]c[nH]c1CC(=O)N1CC[C@@H](F)[C@H]([NH3+])C1 ZINC000638430456 352238419 /nfs/dbraw/zinc/23/84/19/352238419.db2.gz KNDPHMCRQNAEQY-RKDXNWHRSA-N 2 2 240.282 0.158 50 0 BCAALP CN1CC[C@H]([NH2+]C[C@@H]2CCCn3cc[nH+]c32)C1=O ZINC000089375021 360012357 /nfs/dbraw/zinc/01/23/57/360012357.db2.gz RZCFWPFFGXZZAG-QWRGUYRKSA-N 2 2 248.330 0.581 50 0 BCAALP C[NH+](C)CCCn1cc[nH+]c1-c1cnc(N)nc1 ZINC000067696620 383940501 /nfs/dbraw/zinc/94/05/01/383940501.db2.gz XYTAAZKVQJNJBM-UHFFFAOYSA-N 2 2 246.318 0.874 50 0 BCAALP CNc1cc(N2CCC[C@@H]2C[NH3+])nc[nH+]1 ZINC000071790922 384179751 /nfs/dbraw/zinc/17/97/51/384179751.db2.gz ZECYEEYVUPZUEP-MRVPVSSYSA-N 2 2 207.281 0.446 50 0 BCAALP C(CN1CCOCC1)C[N@@H+]1CCC[NH2+]CC1 ZINC000019371695 384518895 /nfs/dbraw/zinc/51/88/95/384518895.db2.gz QSSZXFOYGIGJBX-UHFFFAOYSA-N 2 2 227.352 0.004 50 0 BCAALP C(CN1CCOCC1)C[N@H+]1CCC[NH2+]CC1 ZINC000019371695 384518900 /nfs/dbraw/zinc/51/89/00/384518900.db2.gz QSSZXFOYGIGJBX-UHFFFAOYSA-N 2 2 227.352 0.004 50 0 BCAALP CNc1cc(N2CCC[C@H](C[NH3+])C2)nc[nH+]1 ZINC000062150951 385161920 /nfs/dbraw/zinc/16/19/20/385161920.db2.gz UUSGAIBDZZWMQJ-SECBINFHSA-N 2 2 221.308 0.693 50 0 BCAALP CNc1cc(N2CCC[C@H](C[NH3+])C2)[nH+]cn1 ZINC000062150951 385161926 /nfs/dbraw/zinc/16/19/26/385161926.db2.gz UUSGAIBDZZWMQJ-SECBINFHSA-N 2 2 221.308 0.693 50 0 BCAALP Cc1c[nH+]ccc1NC(=O)N[C@H]1CCC[NH2+]C1 ZINC000333176106 387021304 /nfs/dbraw/zinc/02/13/04/387021304.db2.gz ORVXXRMYCUQNEM-JTQLQIEISA-N 2 2 234.303 0.685 50 0 BCAALP Cc1cc(N2CC[NH2+]C(C)(C)C2)nc[nH+]1 ZINC000133199371 132238159 /nfs/dbraw/zinc/23/81/59/132238159.db2.gz MIJXLVZBSXCDOX-UHFFFAOYSA-N 2 2 206.293 0.973 50 0 BCAALP C[NH2+]C[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000019685189 132326051 /nfs/dbraw/zinc/32/60/51/132326051.db2.gz JOYRBGLCUWZOGG-AWEZNQCLSA-N 2 2 249.358 0.389 50 0 BCAALP Nc1ncc(C[N@@H+]2C[C@@H]3CC[C@H]2C[NH2+]C3)s1 ZINC000426690759 411283870 /nfs/dbraw/zinc/28/38/70/411283870.db2.gz VHYYQWFQSGTKFW-BDAKNGLRSA-N 2 2 238.360 0.909 50 0 BCAALP Nc1ncc(C[N@H+]2C[C@@H]3CC[C@H]2C[NH2+]C3)s1 ZINC000426690759 411283873 /nfs/dbraw/zinc/28/38/73/411283873.db2.gz VHYYQWFQSGTKFW-BDAKNGLRSA-N 2 2 238.360 0.909 50 0 BCAALP CC[C@H](C)[C@H]([NH3+])C(=O)Nc1ccc(N)[nH+]c1 ZINC000262502561 171396354 /nfs/dbraw/zinc/39/63/54/171396354.db2.gz HSXYBKICBUEFDJ-XVKPBYJWSA-N 2 2 222.292 0.976 50 0 BCAALP CCC[C@@H]([NH3+])C(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000662586578 412230363 /nfs/dbraw/zinc/23/03/63/412230363.db2.gz WJMKUWQEYZPZKE-SECBINFHSA-N 2 2 210.281 0.496 50 0 BCAALP CCC[C@@H]([NH3+])C(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000662586578 412230366 /nfs/dbraw/zinc/23/03/66/412230366.db2.gz WJMKUWQEYZPZKE-SECBINFHSA-N 2 2 210.281 0.496 50 0 BCAALP C[NH+]1CCN(C(=O)[C@@H]([NH3+])c2ccccc2)CC1 ZINC000011754716 173070028 /nfs/dbraw/zinc/07/00/28/173070028.db2.gz JKUQAKMXYQZWSC-LBPRGKRZSA-N 2 2 233.315 0.460 50 0 BCAALP [NH3+]C[C@@H]1CCN(C(=O)C2(Cn3cc[nH+]c3)CC2)C1 ZINC000534676049 323159942 /nfs/dbraw/zinc/15/99/42/323159942.db2.gz CWTORBATKVXTAF-NSHDSACASA-N 2 2 248.330 0.471 50 0 BCAALP CC(C)O[C@H]1C[N@H+](CCc2[nH]cc[nH+]2)C[C@@H]1O ZINC000670444000 487492181 /nfs/dbraw/zinc/49/21/81/487492181.db2.gz ULSXASBDUUZADB-QWRGUYRKSA-N 2 2 239.319 0.422 50 0 BCAALP CC(C)O[C@H]1C[N@@H+](CCc2[nH]cc[nH+]2)C[C@@H]1O ZINC000670444000 487492184 /nfs/dbraw/zinc/49/21/84/487492184.db2.gz ULSXASBDUUZADB-QWRGUYRKSA-N 2 2 239.319 0.422 50 0 BCAALP CN(C)C(=O)C[N@H+](C)C[C@H]1CC[NH+](C)C1(C)C ZINC000670457936 487510538 /nfs/dbraw/zinc/51/05/38/487510538.db2.gz MYAWYNCDTBHBLF-LLVKDONJSA-N 2 2 241.379 0.737 50 0 BCAALP CN(C)C(=O)C[N@@H+](C)C[C@H]1CC[NH+](C)C1(C)C ZINC000670457936 487510541 /nfs/dbraw/zinc/51/05/41/487510541.db2.gz MYAWYNCDTBHBLF-LLVKDONJSA-N 2 2 241.379 0.737 50 0 BCAALP CN(C)C(=O)C[NH+](C)C[C@H]1CC[N@H+](C)C1(C)C ZINC000670457936 487510544 /nfs/dbraw/zinc/51/05/44/487510544.db2.gz MYAWYNCDTBHBLF-LLVKDONJSA-N 2 2 241.379 0.737 50 0 BCAALP CN(C)C(=O)C[NH+](C)C[C@H]1CC[N@@H+](C)C1(C)C ZINC000670457936 487510548 /nfs/dbraw/zinc/51/05/48/487510548.db2.gz MYAWYNCDTBHBLF-LLVKDONJSA-N 2 2 241.379 0.737 50 0 BCAALP C[NH+](C)[C@@H](CNC(N)=[NH2+])c1cccs1 ZINC000058157799 398321734 /nfs/dbraw/zinc/32/17/34/398321734.db2.gz IZVSNQDLWDYBBF-ZETCQYMHSA-N 2 2 212.322 0.834 50 0 BCAALP C[C@H](O)C[NH2+]CC[NH2+]Cc1cccs1 ZINC000019370652 342947354 /nfs/dbraw/zinc/94/73/54/342947354.db2.gz SYMRZGHUDLBLES-VIFPVBQESA-N 2 2 214.334 0.808 50 0 BCAALP C[C@H](O)C[NH2+]CC[NH2+]Cc1ccccc1 ZINC000019871998 342960203 /nfs/dbraw/zinc/96/02/03/342960203.db2.gz GZVDWDBZOPGSRQ-NSHDSACASA-N 2 2 208.305 0.747 50 0 BCAALP C[C@@H](O)C[NH2+]CC[NH2+]Cc1ccccc1 ZINC000019871996 342960439 /nfs/dbraw/zinc/96/04/39/342960439.db2.gz GZVDWDBZOPGSRQ-LLVKDONJSA-N 2 2 208.305 0.747 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@H]2CO)C[N@@H+]1C ZINC000300394388 537827765 /nfs/dbraw/zinc/82/77/65/537827765.db2.gz RQRCBSMEKSJQDB-NOOOWODRSA-N 2 2 212.337 0.830 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@H]2CO)C[N@H+]1C ZINC000300394388 537827774 /nfs/dbraw/zinc/82/77/74/537827774.db2.gz RQRCBSMEKSJQDB-NOOOWODRSA-N 2 2 212.337 0.830 50 0 BCAALP c1nc(C[NH+]2CCCCC2)c2n1CC[NH2+]C2 ZINC000380986741 344463920 /nfs/dbraw/zinc/46/39/20/344463920.db2.gz DFIJLEHGVAIBOH-UHFFFAOYSA-N 2 2 220.320 0.972 50 0 BCAALP Cc1cccc(N2C[C@H]3OCC[N@@H+](C)[C@@H]3C2)[nH+]1 ZINC000097163366 179123590 /nfs/dbraw/zinc/12/35/90/179123590.db2.gz NXHUKXMYKXAVIZ-VXGBXAGGSA-N 2 2 233.315 0.909 50 0 BCAALP Cc1cccc(N2C[C@H]3OCC[N@H+](C)[C@@H]3C2)[nH+]1 ZINC000097163366 179123592 /nfs/dbraw/zinc/12/35/92/179123592.db2.gz NXHUKXMYKXAVIZ-VXGBXAGGSA-N 2 2 233.315 0.909 50 0 BCAALP Cc1[nH+]ccn1CCC[N@@H+]1CCOC[C@H]1CO ZINC000244898819 180239429 /nfs/dbraw/zinc/23/94/29/180239429.db2.gz ZCCYNJPUJVHHGT-GFCCVEGCSA-N 2 2 239.319 0.275 50 0 BCAALP Cc1[nH+]ccn1CCC[N@H+]1CCOC[C@H]1CO ZINC000244898819 180239436 /nfs/dbraw/zinc/23/94/36/180239436.db2.gz ZCCYNJPUJVHHGT-GFCCVEGCSA-N 2 2 239.319 0.275 50 0 BCAALP CC[N@@H+]1CCC[C@@](O)(C[NH+]2CCSCC2)C1 ZINC000041124101 350427033 /nfs/dbraw/zinc/42/70/33/350427033.db2.gz MLAZTSCWCXFQGV-LBPRGKRZSA-N 2 2 244.404 0.882 50 0 BCAALP CC[N@H+]1CCC[C@@](O)(C[NH+]2CCSCC2)C1 ZINC000041124101 350427036 /nfs/dbraw/zinc/42/70/36/350427036.db2.gz MLAZTSCWCXFQGV-LBPRGKRZSA-N 2 2 244.404 0.882 50 0 BCAALP [NH3+]C1CC[NH+](CC(=O)NC2CCCC2)CC1 ZINC000019816748 181343553 /nfs/dbraw/zinc/34/35/53/181343553.db2.gz KLTRUXDKMLXMJI-UHFFFAOYSA-N 2 2 225.336 0.468 50 0 BCAALP OCC[NH2+]CC[NH2+]CCc1ccccc1 ZINC000032497131 183078202 /nfs/dbraw/zinc/07/82/02/183078202.db2.gz ZGXFVFOVZGOUSV-UHFFFAOYSA-N 2 2 208.305 0.401 50 0 BCAALP [NH3+]C[C@H]1C[C@@H](O)C[N@@H+]1Cc1ccccc1 ZINC000088611768 383917710 /nfs/dbraw/zinc/91/77/10/383917710.db2.gz OJLWRBSJLOKJNJ-VXGBXAGGSA-N 2 2 206.289 0.581 50 0 BCAALP [NH3+]C[C@H]1C[C@@H](O)C[N@H+]1Cc1ccccc1 ZINC000088611768 383917720 /nfs/dbraw/zinc/91/77/20/383917720.db2.gz OJLWRBSJLOKJNJ-VXGBXAGGSA-N 2 2 206.289 0.581 50 0 BCAALP C[C@@H]1C[NH2+]CCN1c1cc(N2CCCC2)[nH+]cn1 ZINC000098213701 384607052 /nfs/dbraw/zinc/60/70/52/384607052.db2.gz QNGNJSVTRQXTPM-LLVKDONJSA-N 2 2 247.346 0.875 50 0 BCAALP CC(C)[NH+]1CCN(c2cc(N)[nH+]cn2)CC1 ZINC000082426549 384682912 /nfs/dbraw/zinc/68/29/12/384682912.db2.gz DJNNGYLUBQVWSA-UHFFFAOYSA-N 2 2 221.308 0.589 50 0 BCAALP C[NH+](C)[C@H]1CCN(c2ccc(N)[nH+]c2)C1 ZINC000062965554 385199863 /nfs/dbraw/zinc/19/98/63/385199863.db2.gz MUZKJZJKWSWAGZ-JTQLQIEISA-N 2 2 206.293 0.804 50 0 BCAALP CN(C)c1cc(N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)nc[nH+]1 ZINC000575607300 387393650 /nfs/dbraw/zinc/39/36/50/387393650.db2.gz NCQUKABVAQCDLW-PHIMTYICSA-N 2 2 247.346 0.540 50 0 BCAALP CN(C)c1cc(N2C[C@@H]3C[N@H+](C)C[C@@H]3C2)nc[nH+]1 ZINC000575607300 387393653 /nfs/dbraw/zinc/39/36/53/387393653.db2.gz NCQUKABVAQCDLW-PHIMTYICSA-N 2 2 247.346 0.540 50 0 BCAALP CN(C)c1cc(N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)[nH+]cn1 ZINC000575607300 387393658 /nfs/dbraw/zinc/39/36/58/387393658.db2.gz NCQUKABVAQCDLW-PHIMTYICSA-N 2 2 247.346 0.540 50 0 BCAALP CN(C)c1cc(N2C[C@@H]3C[N@H+](C)C[C@@H]3C2)[nH+]cn1 ZINC000575607300 387393663 /nfs/dbraw/zinc/39/36/63/387393663.db2.gz NCQUKABVAQCDLW-PHIMTYICSA-N 2 2 247.346 0.540 50 0 BCAALP COC(=O)C[N@@H+]1CC[C@@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000089929997 388373164 /nfs/dbraw/zinc/37/31/64/388373164.db2.gz KGJUJVKMHPXJGV-MNOVXSKESA-N 2 2 237.303 0.939 50 0 BCAALP COC(=O)C[N@H+]1CC[C@@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000089929997 388373167 /nfs/dbraw/zinc/37/31/67/388373167.db2.gz KGJUJVKMHPXJGV-MNOVXSKESA-N 2 2 237.303 0.939 50 0 BCAALP CCOC(=O)[C@H]1CCC[N@H+](CC[NH3+])C1 ZINC000043827417 170280131 /nfs/dbraw/zinc/28/01/31/170280131.db2.gz GNAHERATGIWCSH-VIFPVBQESA-N 2 2 200.282 0.220 50 0 BCAALP CCOC(=O)[C@H]1CCC[N@@H+](CC[NH3+])C1 ZINC000043827417 170280133 /nfs/dbraw/zinc/28/01/33/170280133.db2.gz 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GFCOGFSCXROIEQ-CYBMUJFWSA-N 2 2 242.363 0.866 50 0 BCAALP COCC[N@H+]1CCC[C@@H]([NH2+]C2CCOCC2)C1 ZINC000089414534 174306195 /nfs/dbraw/zinc/30/61/95/174306195.db2.gz GFCOGFSCXROIEQ-CYBMUJFWSA-N 2 2 242.363 0.866 50 0 BCAALP COc1cc[nH+]cc1NC(=O)[C@H]1C[NH2+]CCO1 ZINC000188141363 175374800 /nfs/dbraw/zinc/37/48/00/175374800.db2.gz VENRTAULJFEGFA-SNVBAGLBSA-N 2 2 237.259 0.017 50 0 BCAALP C[C@@H]1C[N@@H+](C[C@@]2(O)CCC[NH+](C)C2)C[C@H](C)O1 ZINC000226138372 177257644 /nfs/dbraw/zinc/25/76/44/177257644.db2.gz XGQSWUHFFKVFCU-FRRDWIJNSA-N 2 2 242.363 0.552 50 0 BCAALP C[C@@H]1C[N@H+](C[C@@]2(O)CCC[NH+](C)C2)C[C@H](C)O1 ZINC000226138372 177257645 /nfs/dbraw/zinc/25/76/45/177257645.db2.gz XGQSWUHFFKVFCU-FRRDWIJNSA-N 2 2 242.363 0.552 50 0 BCAALP C[C@@H]1C[NH+](C[C@@]2(O)CCC[N@H+](C)C2)C[C@H](C)O1 ZINC000226138372 177257647 /nfs/dbraw/zinc/25/76/47/177257647.db2.gz XGQSWUHFFKVFCU-FRRDWIJNSA-N 2 2 242.363 0.552 50 0 BCAALP C[C@@H]1C[NH+](C[C@@]2(O)CCC[N@@H+](C)C2)C[C@H](C)O1 ZINC000226138372 177257648 /nfs/dbraw/zinc/25/76/48/177257648.db2.gz XGQSWUHFFKVFCU-FRRDWIJNSA-N 2 2 242.363 0.552 50 0 BCAALP Cc1cccc(N2C[C@@H]3OCC[N@@H+](C)[C@H]3C2)[nH+]1 ZINC000253370218 524566778 /nfs/dbraw/zinc/56/67/78/524566778.db2.gz NXHUKXMYKXAVIZ-RYUDHWBXSA-N 2 2 233.315 0.909 50 0 BCAALP Cc1cccc(N2C[C@@H]3OCC[N@H+](C)[C@H]3C2)[nH+]1 ZINC000253370218 524566785 /nfs/dbraw/zinc/56/67/85/524566785.db2.gz NXHUKXMYKXAVIZ-RYUDHWBXSA-N 2 2 233.315 0.909 50 0 BCAALP C[N@@H+]1CCC[C@@](O)(C[NH+]2CCSCC2)C1 ZINC000046087845 583151194 /nfs/dbraw/zinc/15/11/94/583151194.db2.gz CUXNEFFHXRFQHY-NSHDSACASA-N 2 2 230.377 0.492 50 0 BCAALP C[N@H+]1CCC[C@@](O)(C[NH+]2CCSCC2)C1 ZINC000046087845 583151196 /nfs/dbraw/zinc/15/11/96/583151196.db2.gz CUXNEFFHXRFQHY-NSHDSACASA-N 2 2 230.377 0.492 50 0 BCAALP C[C@@H]1C[N@@H+](C[C@]2(O)CCC[NH+](C)C2)C[C@H](C)O1 ZINC000046087833 583150768 /nfs/dbraw/zinc/15/07/68/583150768.db2.gz XGQSWUHFFKVFCU-XQQFMLRXSA-N 2 2 242.363 0.552 50 0 BCAALP C[C@@H]1C[N@H+](C[C@]2(O)CCC[NH+](C)C2)C[C@H](C)O1 ZINC000046087833 583150769 /nfs/dbraw/zinc/15/07/69/583150769.db2.gz XGQSWUHFFKVFCU-XQQFMLRXSA-N 2 2 242.363 0.552 50 0 BCAALP C[C@@H]1C[NH+](C[C@]2(O)CCC[N@H+](C)C2)C[C@H](C)O1 ZINC000046087833 583150770 /nfs/dbraw/zinc/15/07/70/583150770.db2.gz XGQSWUHFFKVFCU-XQQFMLRXSA-N 2 2 242.363 0.552 50 0 BCAALP C[C@@H]1C[NH+](C[C@]2(O)CCC[N@@H+](C)C2)C[C@H](C)O1 ZINC000046087833 583150773 /nfs/dbraw/zinc/15/07/73/583150773.db2.gz XGQSWUHFFKVFCU-XQQFMLRXSA-N 2 2 242.363 0.552 50 0 BCAALP CCn1c[nH+]cc1CNC(=O)[C@@H](C)[NH+](C)C ZINC000426529284 635727368 /nfs/dbraw/zinc/72/73/68/635727368.db2.gz LURZIOPFJJJLDN-SECBINFHSA-N 2 2 224.308 0.469 50 0 BCAALP C[C@@H]1[NH2+]CCC[C@H]1NC(=O)/C=C/c1c[nH+]cn1C ZINC000888097006 711754390 /nfs/dbraw/zinc/75/43/90/711754390.db2.gz YNIDMZXDAMJPQE-SKNSLPIRSA-N 2 2 248.330 0.690 50 0 BCAALP CC(C)(C)OC(=O)N1CC[NH+](CCC[NH3+])CC1 ZINC000019976382 342965645 /nfs/dbraw/zinc/96/56/45/342965645.db2.gz DQLCYLFCLQPLSY-UHFFFAOYSA-N 2 2 243.351 0.888 50 0 BCAALP C[C@H](O)C[NH2+]CC[NH2+]Cc1ccsc1 ZINC000019990593 342965951 /nfs/dbraw/zinc/96/59/51/342965951.db2.gz LMBZZIDJJHPNAS-VIFPVBQESA-N 2 2 214.334 0.808 50 0 BCAALP CC[NH+]1CCC([NH2+][C@H]2CCCCNC2=O)CC1 ZINC000004030529 343214977 /nfs/dbraw/zinc/21/49/77/343214977.db2.gz DGYHRCAIIPJDDY-LBPRGKRZSA-N 2 2 239.363 0.729 50 0 BCAALP [NH3+][C@]1(CO)CC[N@H+](Cc2ccccc2)C1 ZINC000035633157 343300990 /nfs/dbraw/zinc/30/09/90/343300990.db2.gz JTBHAUAMGKMSLU-GFCCVEGCSA-N 2 2 206.289 0.582 50 0 BCAALP [NH3+][C@]1(CO)CC[N@@H+](Cc2ccccc2)C1 ZINC000035633157 343300991 /nfs/dbraw/zinc/30/09/91/343300991.db2.gz JTBHAUAMGKMSLU-GFCCVEGCSA-N 2 2 206.289 0.582 50 0 BCAALP COC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000036379488 343317104 /nfs/dbraw/zinc/31/71/04/343317104.db2.gz NGBZRZOOOZZVOC-JTQLQIEISA-N 2 2 212.293 0.376 50 0 BCAALP COC(=O)[C@@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000036379488 343317107 /nfs/dbraw/zinc/31/71/07/343317107.db2.gz 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ZINC000096485818 385223405 /nfs/dbraw/zinc/22/34/05/385223405.db2.gz UCIMMQLKNTYOKF-NSHDSACASA-N 2 2 238.335 0.682 50 0 BCAALP Cc1cc(N2CCn3cc[nH+]c3C2)nc(N)[nH+]1 ZINC000097201516 132311964 /nfs/dbraw/zinc/31/19/64/132311964.db2.gz AJEUBMJHFVMUEJ-UHFFFAOYSA-N 2 2 230.275 0.584 50 0 BCAALP c1nc(N2CC[NH2+]CC2)cc(N2CCCCC2)[nH+]1 ZINC000038478023 132346265 /nfs/dbraw/zinc/34/62/65/132346265.db2.gz OWEMOAFNBCGPTF-UHFFFAOYSA-N 2 2 247.346 0.877 50 0 BCAALP CN(C)c1cc(N2CCC[C@@H]([NH3+])C2)nc[nH+]1 ZINC000065269263 132389766 /nfs/dbraw/zinc/38/97/66/132389766.db2.gz VAPZPTWJFVHOPJ-SECBINFHSA-N 2 2 221.308 0.470 50 0 BCAALP Cc1c[nH+]c(NCCc2[nH]cc[nH+]2)nc1N(C)C ZINC000584901022 411734429 /nfs/dbraw/zinc/73/44/29/411734429.db2.gz SCFWSHNIMMJUQM-UHFFFAOYSA-N 2 2 246.318 1.229 50 0 BCAALP CC(C)[C@@H](C)[NH2+]C[C@H]1C[NH+]2CCN1CC2 ZINC000090649364 487979674 /nfs/dbraw/zinc/97/96/74/487979674.db2.gz VATNIOLEVVGQQO-NEPJUHHUSA-N 2 2 211.353 0.620 50 0 BCAALP C[NH+]1CCC([NH2+][C@@H]2CCCCNC2=O)CC1 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ZINC000004398160 357052457 /nfs/dbraw/zinc/05/24/57/357052457.db2.gz QPSMOELUEFVUNH-UHFFFAOYSA-N 3 2 239.367 0.595 50 0 BCAALP CN(C)Cc1nc(C[NH+](C)C)c(C[NH+](C)C)[nH]1 ZINC000004398160 357052460 /nfs/dbraw/zinc/05/24/60/357052460.db2.gz QPSMOELUEFVUNH-UHFFFAOYSA-N 2 2 239.367 0.595 50 0 BCAALP OCC[NH2+]CC[NH2+]Cc1cccs1 ZINC000023264817 183078122 /nfs/dbraw/zinc/07/81/22/183078122.db2.gz KOXKXVBCHJLORF-UHFFFAOYSA-N 2 2 200.307 0.420 50 0 BCAALP COC(=O)c1ccc(C[NH2+]CC[NH3+])cc1 ZINC000037712429 383998186 /nfs/dbraw/zinc/99/81/86/383998186.db2.gz JSBQTEDBYDEBSU-UHFFFAOYSA-N 2 2 208.261 0.522 50 0 BCAALP CN(C)c1cc(NC2CC[NH2+]CC2)[nH+]cn1 ZINC000072202900 384199581 /nfs/dbraw/zinc/19/95/81/384199581.db2.gz KWCZDBXYRXFNJT-UHFFFAOYSA-N 2 2 221.308 0.707 50 0 BCAALP CN(C)c1cc(NC2CC[NH2+]CC2)nc[nH+]1 ZINC000072202900 384199587 /nfs/dbraw/zinc/19/95/87/384199587.db2.gz KWCZDBXYRXFNJT-UHFFFAOYSA-N 2 2 221.308 0.707 50 0 BCAALP C[NH2+]Cc1ccc(C[NH+]2CCOCC2)o1 ZINC000016942685 384473265 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170092861 /nfs/dbraw/zinc/09/28/61/170092861.db2.gz NSLRPHDVBVLPPH-UWVGGRQHSA-N 2 2 213.325 0.180 50 0 BCAALP CCNC(=O)[C@@H]1C[C@H]([NH3+])C[N@H+]1CC(C)C ZINC000299776149 170092862 /nfs/dbraw/zinc/09/28/62/170092862.db2.gz NSLRPHDVBVLPPH-UWVGGRQHSA-N 2 2 213.325 0.180 50 0 BCAALP C[NH2+]C1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000037267484 173323036 /nfs/dbraw/zinc/32/30/36/173323036.db2.gz VWGYBRUABNUUGR-UHFFFAOYSA-N 3 2 211.353 0.764 50 0 BCAALP COc1ccc2[nH]c(CCCNC(N)=[NH2+])[nH+]c2c1 ZINC000021984687 175228887 /nfs/dbraw/zinc/22/88/87/175228887.db2.gz WYTDUMXLTSVYNN-UHFFFAOYSA-N 2 2 247.302 0.987 50 0 BCAALP C[C@@H]1CN(C(=O)c2ccc3[nH+]ccn3c2)CC[NH2+]1 ZINC000179180420 176261010 /nfs/dbraw/zinc/26/10/10/176261010.db2.gz FNOAZMRHPWCPDS-SNVBAGLBSA-N 2 2 244.298 0.768 50 0 BCAALP CCC[N@@H+]1CCC[C@@H]1C(=O)N1CCC[C@H]([NH3+])C1 ZINC000157724064 519852922 /nfs/dbraw/zinc/85/29/22/519852922.db2.gz VQVZQRFITRIQMZ-NWDGAFQWSA-N 2 2 239.363 0.811 50 0 BCAALP CCC[N@H+]1CCC[C@@H]1C(=O)N1CCC[C@H]([NH3+])C1 ZINC000157724064 519852924 /nfs/dbraw/zinc/85/29/24/519852924.db2.gz VQVZQRFITRIQMZ-NWDGAFQWSA-N 2 2 239.363 0.811 50 0 BCAALP CCOC(=O)CC[N@@H+]1CC[C@H]2CC[NH+](C)C[C@@H]21 ZINC000253417081 520683973 /nfs/dbraw/zinc/68/39/73/520683973.db2.gz NCYFPHGNLHMDFM-NEPJUHHUSA-N 2 2 240.347 0.966 50 0 BCAALP CCOC(=O)CC[N@H+]1CC[C@H]2CC[NH+](C)C[C@@H]21 ZINC000253417081 520683978 /nfs/dbraw/zinc/68/39/78/520683978.db2.gz NCYFPHGNLHMDFM-NEPJUHHUSA-N 2 2 240.347 0.966 50 0 BCAALP CCOC(=O)CC[NH+]1CC[C@H]2CC[N@H+](C)C[C@@H]21 ZINC000253417081 520683983 /nfs/dbraw/zinc/68/39/83/520683983.db2.gz NCYFPHGNLHMDFM-NEPJUHHUSA-N 2 2 240.347 0.966 50 0 BCAALP CCOC(=O)CC[NH+]1CC[C@H]2CC[N@@H+](C)C[C@@H]21 ZINC000253417081 520683990 /nfs/dbraw/zinc/68/39/90/520683990.db2.gz NCYFPHGNLHMDFM-NEPJUHHUSA-N 2 2 240.347 0.966 50 0 BCAALP CCOc1cccc(C[NH2+]CC[NH2+]CCO)c1 ZINC000022075986 535458226 /nfs/dbraw/zinc/45/82/26/535458226.db2.gz DBSNBZLWIUGHHN-UHFFFAOYSA-N 2 2 238.331 0.757 50 0 BCAALP CC[C@H](C)[C@@H]([NH3+])C(=O)Nc1ccc(N)[nH+]c1 ZINC000262502559 535849708 /nfs/dbraw/zinc/84/97/08/535849708.db2.gz HSXYBKICBUEFDJ-OIBJUYFYSA-N 2 2 222.292 0.976 50 0 BCAALP CC(=O)N1CCC([NH2+]CCc2[nH]cc[nH+]2)CC1 ZINC000139161519 711871932 /nfs/dbraw/zinc/87/19/32/711871932.db2.gz WEAGXDFXDKJZMC-UHFFFAOYSA-N 2 2 236.319 0.553 50 0 BCAALP COC(=O)C[NH+]1CCC(C[NH+]2CCCC2)CC1 ZINC000047971496 342699145 /nfs/dbraw/zinc/69/91/45/342699145.db2.gz JXKCEOZXBOAQFI-UHFFFAOYSA-N 2 2 240.347 0.967 50 0 BCAALP C[NH+]1CCC([N@@H+]2CCC[C@H](C[NH3+])C2)CC1 ZINC000016941919 342917567 /nfs/dbraw/zinc/91/75/67/342917567.db2.gz LODVSWZYZLJVKJ-LLVKDONJSA-N 3 2 211.353 0.751 50 0 BCAALP C[NH+]1CCC([N@H+]2CCC[C@H](C[NH3+])C2)CC1 ZINC000016941919 342917568 /nfs/dbraw/zinc/91/75/68/342917568.db2.gz LODVSWZYZLJVKJ-LLVKDONJSA-N 3 2 211.353 0.751 50 0 BCAALP [NH3+][C@H]1C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000019536843 342951438 /nfs/dbraw/zinc/95/14/38/342951438.db2.gz ABIXKBMKJXACGJ-BLZCZZARSA-N 2 2 243.354 0.513 50 0 BCAALP [NH3+][C@H]1C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3 ZINC000019536843 342951439 /nfs/dbraw/zinc/95/14/39/342951439.db2.gz ABIXKBMKJXACGJ-BLZCZZARSA-N 2 2 243.354 0.513 50 0 BCAALP C[C@@H](O)C[NH2+]CC[NH2+]Cc1cccs1 ZINC000019370655 342947397 /nfs/dbraw/zinc/94/73/97/342947397.db2.gz SYMRZGHUDLBLES-SECBINFHSA-N 2 2 214.334 0.808 50 0 BCAALP CCN(CC)C(=O)C[NH+]1CCC([NH3+])CC1 ZINC000019688362 342954191 /nfs/dbraw/zinc/95/41/91/342954191.db2.gz ZWPUJYVBGWOUAZ-UHFFFAOYSA-N 2 2 213.325 0.278 50 0 BCAALP Cn1cc(C[NH2+]CC[NH2+]CCO)c2ccccc21 ZINC000045946157 343536188 /nfs/dbraw/zinc/53/61/88/343536188.db2.gz ZQGCLJFVCADIOW-UHFFFAOYSA-N 2 2 247.342 0.850 50 0 BCAALP Cc1c[nH]c(CN2C[C@@H]3C[N@H+](C)C[C@@H]3C2)[nH+]1 ZINC000628253657 346230243 /nfs/dbraw/zinc/23/02/43/346230243.db2.gz RCHQILRRGKURBB-PHIMTYICSA-N 2 2 220.320 0.712 50 0 BCAALP Cc1c[nH]c(CN2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)[nH+]1 ZINC000628253657 346230245 /nfs/dbraw/zinc/23/02/45/346230245.db2.gz RCHQILRRGKURBB-PHIMTYICSA-N 2 2 220.320 0.712 50 0 BCAALP C(CC[NH+]1CCOCC1)C[NH+]1CCOCC1 ZINC000001601007 346458734 /nfs/dbraw/zinc/45/87/34/346458734.db2.gz ZRQUNTRHHLHXRX-UHFFFAOYSA-N 2 2 228.336 0.431 50 0 BCAALP Cc1[nH+]ccn1CCC[N@@H+]1CCOC[C@@H]1CO ZINC000244898820 180240753 /nfs/dbraw/zinc/24/07/53/180240753.db2.gz ZCCYNJPUJVHHGT-LBPRGKRZSA-N 2 2 239.319 0.275 50 0 BCAALP Cc1[nH+]ccn1CCC[N@H+]1CCOC[C@@H]1CO ZINC000244898820 180240756 /nfs/dbraw/zinc/24/07/56/180240756.db2.gz ZCCYNJPUJVHHGT-LBPRGKRZSA-N 2 2 239.319 0.275 50 0 BCAALP [NH3+]CCC(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000037800354 181367054 /nfs/dbraw/zinc/36/70/54/181367054.db2.gz PXKSENNMLIDKKV-UHFFFAOYSA-N 2 2 248.330 0.075 50 0 BCAALP Nc1[nH+]c2ccccc2n1CC[NH+]1CCOCC1 ZINC000000186858 181794284 /nfs/dbraw/zinc/79/42/84/181794284.db2.gz YIJDTMJFCSHGHV-UHFFFAOYSA-N 2 2 246.314 0.951 50 0 BCAALP C[C@@H](CNC(=O)N(C)Cc1[nH]cc[nH+]1)[NH+](C)C ZINC000633285840 373448760 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CCOC(=O)[C@@H]1CCC[N@H+](CC[NH3+])C1 ZINC000043827414 170258254 /nfs/dbraw/zinc/25/82/54/170258254.db2.gz GNAHERATGIWCSH-SECBINFHSA-N 2 2 200.282 0.220 50 0 BCAALP CCOC(=O)[C@@H]1CCC[N@@H+](CC[NH3+])C1 ZINC000043827414 170258255 /nfs/dbraw/zinc/25/82/55/170258255.db2.gz GNAHERATGIWCSH-SECBINFHSA-N 2 2 200.282 0.220 50 0 BCAALP C[NH+]1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000008733343 173003221 /nfs/dbraw/zinc/00/32/21/173003221.db2.gz WOIWXSLYRYEWMI-UHFFFAOYSA-N 2 2 206.293 0.476 50 0 BCAALP C[N@@H+]1CCC[C@H]([NH2+]C[C@@H]2CNc3ccnn3C2)C1 ZINC000058289837 173046494 /nfs/dbraw/zinc/04/64/94/173046494.db2.gz KAICCYOQWGMHAV-NEPJUHHUSA-N 2 2 249.362 0.609 50 0 BCAALP C[N@H+]1CCC[C@H]([NH2+]C[C@@H]2CNc3ccnn3C2)C1 ZINC000058289837 173046496 /nfs/dbraw/zinc/04/64/96/173046496.db2.gz KAICCYOQWGMHAV-NEPJUHHUSA-N 2 2 249.362 0.609 50 0 BCAALP C[NH+]1CCN(C(=O)C[NH2+]Cc2ccco2)CC1 ZINC000012243746 173067201 /nfs/dbraw/zinc/06/72/01/173067201.db2.gz PDVSXECVCLIKIX-UHFFFAOYSA-N 2 2 237.303 0.143 50 0 BCAALP C[C@@H]1C[C@@H]([NH2+][C@@H]2CCC(=O)N(C)C2)C[N@@H+]1C ZINC000095422828 176378739 /nfs/dbraw/zinc/37/87/39/176378739.db2.gz FEPONRPRDXDPDF-GMTAPVOTSA-N 2 2 225.336 0.289 50 0 BCAALP C[C@@H]1C[C@@H]([NH2+][C@@H]2CCC(=O)N(C)C2)C[N@H+]1C ZINC000095422828 176378741 /nfs/dbraw/zinc/37/87/41/176378741.db2.gz FEPONRPRDXDPDF-GMTAPVOTSA-N 2 2 225.336 0.289 50 0 BCAALP C[C@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@H](C)[NH2+]1 ZINC000111749134 177215490 /nfs/dbraw/zinc/21/54/90/177215490.db2.gz DSBNWKGQLHRWTO-QWRGUYRKSA-N 2 2 236.319 0.482 50 0 BCAALP Cc1c[nH]c(CN(C)C(=O)[C@@H]2C=CC[NH2+]2)[nH+]1 ZINC000534652991 323157561 /nfs/dbraw/zinc/15/75/61/323157561.db2.gz YSNMADQZTMEXCW-VIFPVBQESA-N 2 2 220.276 0.205 50 0 BCAALP CC(C)[C@@H](C)[NH2+]C[C@@H]1C[NH+]2CCN1CC2 ZINC000090649361 487979947 /nfs/dbraw/zinc/97/99/47/487979947.db2.gz VATNIOLEVVGQQO-VXGBXAGGSA-N 2 2 211.353 0.620 50 0 BCAALP CN(C)C(=O)C[N@H+](C)C[C@@H]1CC[NH+](C)C1(C)C ZINC000670457937 487510353 /nfs/dbraw/zinc/51/03/53/487510353.db2.gz MYAWYNCDTBHBLF-NSHDSACASA-N 2 2 241.379 0.737 50 0 BCAALP CN(C)C(=O)C[N@@H+](C)C[C@@H]1CC[NH+](C)C1(C)C ZINC000670457937 487510357 /nfs/dbraw/zinc/51/03/57/487510357.db2.gz MYAWYNCDTBHBLF-NSHDSACASA-N 2 2 241.379 0.737 50 0 BCAALP CN(C)C(=O)C[NH+](C)C[C@@H]1CC[N@H+](C)C1(C)C ZINC000670457937 487510364 /nfs/dbraw/zinc/51/03/64/487510364.db2.gz MYAWYNCDTBHBLF-NSHDSACASA-N 2 2 241.379 0.737 50 0 BCAALP CN(C)C(=O)C[NH+](C)C[C@@H]1CC[N@@H+](C)C1(C)C ZINC000670457937 487510368 /nfs/dbraw/zinc/51/03/68/487510368.db2.gz MYAWYNCDTBHBLF-NSHDSACASA-N 2 2 241.379 0.737 50 0 BCAALP C[C@@H]1CN(C(=O)CCCn2cc[nH+]c2)CC[NH2+]1 ZINC000155086453 524767057 /nfs/dbraw/zinc/76/70/57/524767057.db2.gz MCKSXRMTGFSYLY-LLVKDONJSA-N 2 2 236.319 0.484 50 0 BCAALP Cn1ccccc1=[NH+]CCC[NH+]1CCOCC1 ZINC000334157755 527411676 /nfs/dbraw/zinc/41/16/76/527411676.db2.gz KRORFMYSDMDZRR-UHFFFAOYSA-N 2 2 235.331 0.648 50 0 BCAALP [NH3+][C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1CO ZINC000107321015 583073076 /nfs/dbraw/zinc/07/30/76/583073076.db2.gz WDPRZQTXWAJOOW-NWDGAFQWSA-N 2 2 206.289 0.438 50 0 BCAALP [NH3+][C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CO ZINC000107321015 583073078 /nfs/dbraw/zinc/07/30/78/583073078.db2.gz WDPRZQTXWAJOOW-NWDGAFQWSA-N 2 2 206.289 0.438 50 0 BCAALP Cc1[nH+]c(CN2CCC([NH3+])CC2)n(C)c1C ZINC000426701765 635760151 /nfs/dbraw/zinc/76/01/51/635760151.db2.gz XWOOKFKLIPJITC-UHFFFAOYSA-N 2 2 222.336 0.960 50 0 BCAALP C[C@@H]1[NH2+]CCC[C@H]1NC(=O)/C=C\c1c[nH+]cn1C ZINC000888097007 711754564 /nfs/dbraw/zinc/75/45/64/711754564.db2.gz YNIDMZXDAMJPQE-UHGNHILRSA-N 2 2 248.330 0.690 50 0 BCAALP CCc1ccc(C[NH2+]CC[NH2+]CCO)cc1 ZINC000022075849 136208555 /nfs/dbraw/zinc/20/85/55/136208555.db2.gz WZERHBMQRAOYJC-UHFFFAOYSA-N 2 2 222.332 0.921 50 0 BCAALP COc1c(C[NH2+]CCn2cc[nH+]c2)c(C)nn1C ZINC000134099934 398240827 /nfs/dbraw/zinc/24/08/27/398240827.db2.gz RBEZCWNGWGONGX-UHFFFAOYSA-N 2 2 249.318 0.723 50 0 BCAALP C[NH+]1CCC([N@@H+]2CCC[C@@H](C[NH3+])C2)CC1 ZINC000016941913 342917457 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/nfs/dbraw/zinc/29/45/20/192294520.db2.gz FGXQNRNITFCACB-NSHDSACASA-N 2 2 222.336 0.946 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC(=O)N(C)C2)C[N@@H+]1C ZINC000095422826 538603530 /nfs/dbraw/zinc/60/35/30/538603530.db2.gz FEPONRPRDXDPDF-MXWKQRLJSA-N 2 2 225.336 0.289 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC(=O)N(C)C2)C[N@H+]1C ZINC000095422826 538603532 /nfs/dbraw/zinc/60/35/32/538603532.db2.gz FEPONRPRDXDPDF-MXWKQRLJSA-N 2 2 225.336 0.289 50 0 BCAALP c1c(C[NH+]2CCCCC2)nn2c1C[NH2+]CC2 ZINC000390204793 371191234 /nfs/dbraw/zinc/19/12/34/371191234.db2.gz SDMGJTFLMCVJNT-UHFFFAOYSA-N 2 2 220.320 0.972 50 0 BCAALP OCC[NH2+]CC[NH2+]Cc1ccsc1 ZINC000022076642 183078113 /nfs/dbraw/zinc/07/81/13/183078113.db2.gz POMHRORIEZLMEG-UHFFFAOYSA-N 2 2 200.307 0.420 50 0 BCAALP c1cc(CC[N@@H+]2CCC[NH2+]CC2)ccn1 ZINC000019702158 183335973 /nfs/dbraw/zinc/33/59/73/183335973.db2.gz RBIHGLXGQQWYEA-UHFFFAOYSA-N 2 2 205.305 0.919 50 0 BCAALP c1cc(CC[N@H+]2CCC[NH2+]CC2)ccn1 ZINC000019702158 183335975 /nfs/dbraw/zinc/33/59/75/183335975.db2.gz RBIHGLXGQQWYEA-UHFFFAOYSA-N 2 2 205.305 0.919 50 0 BCAALP Cn1cc[nH+]c1CN1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000067867043 383954445 /nfs/dbraw/zinc/95/44/45/383954445.db2.gz FORLARBEYCCKEH-MNOVXSKESA-N 2 2 220.320 0.746 50 0 BCAALP CC(C)[C@H]1CN(Cc2c[nH+]c[nH]2)C[C@@H]1[NH3+] ZINC000091676727 384137230 /nfs/dbraw/zinc/13/72/30/384137230.db2.gz QIJVUVGWRSFOBM-MNOVXSKESA-N 2 2 208.309 0.825 50 0 BCAALP CC(C)[C@H]1CN(Cc2c[nH]c[nH+]2)C[C@@H]1[NH3+] ZINC000091676727 384137234 /nfs/dbraw/zinc/13/72/34/384137234.db2.gz QIJVUVGWRSFOBM-MNOVXSKESA-N 2 2 208.309 0.825 50 0 BCAALP Nc1ncccc1C[N@@H+]1C[C@H]([NH3+])[C@@H](C2CC2)C1 ZINC000091858553 384151098 /nfs/dbraw/zinc/15/10/98/384151098.db2.gz XBVKXMNKCJNTHQ-NEPJUHHUSA-N 2 2 232.331 0.833 50 0 BCAALP Nc1ncccc1C[N@H+]1C[C@H]([NH3+])[C@@H](C2CC2)C1 ZINC000091858553 384151103 /nfs/dbraw/zinc/15/11/03/384151103.db2.gz XBVKXMNKCJNTHQ-NEPJUHHUSA-N 2 2 232.331 0.833 50 0 BCAALP C(C[NH+]1CCOCC1)OCC1CC[NH2+]CC1 ZINC000014631407 384398354 /nfs/dbraw/zinc/39/83/54/384398354.db2.gz OAKNXOZIZKJXTA-UHFFFAOYSA-N 2 2 228.336 0.335 50 0 BCAALP C[C@H]1C[NH2+]CCN1c1cc(N2CCCC2)[nH+]cn1 ZINC000098213702 384606641 /nfs/dbraw/zinc/60/66/41/384606641.db2.gz QNGNJSVTRQXTPM-NSHDSACASA-N 2 2 247.346 0.875 50 0 BCAALP C[N@H+](CC(=O)N[C@@H]1CCc2[nH+]ccn2C1)C1CC1 ZINC000072279412 384647557 /nfs/dbraw/zinc/64/75/57/384647557.db2.gz RILVARLYURWFML-SNVBAGLBSA-N 2 2 248.330 0.408 50 0 BCAALP C[N@@H+](CC(=O)N[C@@H]1CCc2[nH+]ccn2C1)C1CC1 ZINC000072279412 384647564 /nfs/dbraw/zinc/64/75/64/384647564.db2.gz RILVARLYURWFML-SNVBAGLBSA-N 2 2 248.330 0.408 50 0 BCAALP [NH3+]C[C@H]1CCCN1C(=O)c1ccc2[nH+]ccn2c1 ZINC000178271641 385223523 /nfs/dbraw/zinc/22/35/23/385223523.db2.gz AKWQNBIBUQYZAO-LLVKDONJSA-N 2 2 244.298 0.898 50 0 BCAALP c1ncc(C[N@@H+]2[C@@H]3CC[C@H]2C[NH2+]CC3)cn1 ZINC000065405975 385307060 /nfs/dbraw/zinc/30/70/60/385307060.db2.gz MQPVREHDSGPZRP-NEPJUHHUSA-N 2 2 218.304 0.803 50 0 BCAALP c1ncc(C[N@H+]2[C@@H]3CC[C@H]2C[NH2+]CC3)cn1 ZINC000065405975 385307066 /nfs/dbraw/zinc/30/70/66/385307066.db2.gz MQPVREHDSGPZRP-NEPJUHHUSA-N 2 2 218.304 0.803 50 0 BCAALP CO[C@H]1C[NH2+]C[C@@H]1[NH2+]C1CSCCSC1 ZINC000426470557 387572497 /nfs/dbraw/zinc/57/24/97/387572497.db2.gz IERPVTHZFLXLIF-UWVGGRQHSA-N 2 2 248.417 0.411 50 0 BCAALP COC[C@@H](C)[NH2+]C[C@@H](C)C[NH+]1CCOCC1 ZINC000095968274 388796153 /nfs/dbraw/zinc/79/61/53/388796153.db2.gz LYNOAANQZBWEJH-VXGBXAGGSA-N 2 2 230.352 0.579 50 0 BCAALP COC(=O)C[N@@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000095962945 388796170 /nfs/dbraw/zinc/79/61/70/388796170.db2.gz VPHGQOSKYRISSM-VIFPVBQESA-N 2 2 223.276 0.762 50 0 BCAALP COC(=O)C[N@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000095962945 388796176 /nfs/dbraw/zinc/79/61/76/388796176.db2.gz VPHGQOSKYRISSM-VIFPVBQESA-N 2 2 223.276 0.762 50 0 BCAALP COC[C@H](C)[NH2+]C[C@@H](C)C[NH+]1CCOCC1 ZINC000095968272 388796376 /nfs/dbraw/zinc/79/63/76/388796376.db2.gz LYNOAANQZBWEJH-NEPJUHHUSA-N 2 2 230.352 0.579 50 0 BCAALP C[NH2+]C[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000019685188 132325903 /nfs/dbraw/zinc/32/59/03/132325903.db2.gz JOYRBGLCUWZOGG-CQSZACIVSA-N 2 2 249.358 0.389 50 0 BCAALP c1[nH]c2c(cccc2N2CC[NH2+]CC2)[nH+]1 ZINC000033886354 132336117 /nfs/dbraw/zinc/33/61/17/132336117.db2.gz BBOBNVGZTQLKAM-UHFFFAOYSA-N 2 2 202.261 0.973 50 0 BCAALP CN(C)c1cc(N2CCC[C@H]([NH3+])C2)nc[nH+]1 ZINC000065269262 132389088 /nfs/dbraw/zinc/38/90/88/132389088.db2.gz VAPZPTWJFVHOPJ-VIFPVBQESA-N 2 2 221.308 0.470 50 0 BCAALP COC(=O)C[N@@H+]1CC[C@@H](C)[C@H](n2cc[nH+]c2)C1 ZINC000107591224 411137467 /nfs/dbraw/zinc/13/74/67/411137467.db2.gz KGJUJVKMHPXJGV-GHMZBOCLSA-N 2 2 237.303 0.939 50 0 BCAALP COC(=O)C[N@H+]1CC[C@@H](C)[C@H](n2cc[nH+]c2)C1 ZINC000107591224 411137468 /nfs/dbraw/zinc/13/74/68/411137468.db2.gz KGJUJVKMHPXJGV-GHMZBOCLSA-N 2 2 237.303 0.939 50 0 BCAALP C[N@@H+]1CCCN(C(=O)c2c[nH+]ccc2N)CC1 ZINC000126847313 173014742 /nfs/dbraw/zinc/01/47/42/173014742.db2.gz HCSHTBSIEWPHDO-UHFFFAOYSA-N 2 2 234.303 0.442 50 0 BCAALP C[N@H+]1CCCN(C(=O)c2c[nH+]ccc2N)CC1 ZINC000126847313 173014743 /nfs/dbraw/zinc/01/47/43/173014743.db2.gz HCSHTBSIEWPHDO-UHFFFAOYSA-N 2 2 234.303 0.442 50 0 BCAALP C[NH+]1CCN(C(=O)C2([NH3+])CCCC2)CC1 ZINC000037479346 173064290 /nfs/dbraw/zinc/06/42/90/173064290.db2.gz CAAHQFGUQKPIQL-UHFFFAOYSA-N 2 2 211.309 0.032 50 0 BCAALP CNC(=O)CC1CC[NH+]([C@H]2CCC[NH2+]C2)CC1 ZINC000067883503 173232784 /nfs/dbraw/zinc/23/27/84/173232784.db2.gz OHULYNSGMDXPBG-LBPRGKRZSA-N 2 2 239.363 0.587 50 0 BCAALP CNC(=O)C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1 ZINC000098013146 173275542 /nfs/dbraw/zinc/27/55/42/173275542.db2.gz AAWSDHQNPXFRSW-IJLUTSLNSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1 ZINC000098013146 173275543 /nfs/dbraw/zinc/27/55/43/173275543.db2.gz AAWSDHQNPXFRSW-IJLUTSLNSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000098013146 173275544 /nfs/dbraw/zinc/27/55/44/173275544.db2.gz AAWSDHQNPXFRSW-IJLUTSLNSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000098013146 173275545 /nfs/dbraw/zinc/27/55/45/173275545.db2.gz AAWSDHQNPXFRSW-IJLUTSLNSA-N 2 2 237.347 0.149 50 0 BCAALP C[NH2+]CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000003342677 173326740 /nfs/dbraw/zinc/32/67/40/173326740.db2.gz ZYURQJVFQLIMTQ-UHFFFAOYSA-N 2 2 247.342 0.550 50 0 BCAALP C[C@@H]1C[NH+]=C2C(N3CC[NH+](C)CC3)=NC=CN21 ZINC000064551348 176324216 /nfs/dbraw/zinc/32/42/16/176324216.db2.gz SEDVCPLTNQFRAV-SNVBAGLBSA-N 2 2 233.319 0.220 50 0 BCAALP C[C@@H]1C[NH2+]CCN1C(=O)CCCn1cc[nH+]c1 ZINC000125284012 176325360 /nfs/dbraw/zinc/32/53/60/176325360.db2.gz OAGWDMGRFSYXKO-LLVKDONJSA-N 2 2 236.319 0.484 50 0 BCAALP C[C@@H]1C[NH2+]CCN1C(=O)c1ccc2[nH+]ccn2c1 ZINC000178496408 176327047 /nfs/dbraw/zinc/32/70/47/176327047.db2.gz SGFOGPURTSBMLA-SNVBAGLBSA-N 2 2 244.298 0.768 50 0 BCAALP C[C@H]1C[NH2+]CCN1C(=O)CCCn1cc[nH+]c1 ZINC000126377884 177282625 /nfs/dbraw/zinc/28/26/25/177282625.db2.gz OAGWDMGRFSYXKO-NSHDSACASA-N 2 2 236.319 0.484 50 0 BCAALP O=C1CC[C@@H]([NH2+][C@@H]2CC[N@@H+](C3CC3)C2)CN1 ZINC000082515233 583861159 /nfs/dbraw/zinc/86/11/59/583861159.db2.gz OHKHZLRNJBWINP-NXEZZACHSA-N 2 2 223.320 0.091 50 0 BCAALP O=C1CC[C@@H]([NH2+][C@@H]2CC[N@H+](C3CC3)C2)CN1 ZINC000082515233 583861160 /nfs/dbraw/zinc/86/11/60/583861160.db2.gz OHKHZLRNJBWINP-NXEZZACHSA-N 2 2 223.320 0.091 50 0 BCAALP Cc1nc(CC[NH3+])cc(NCCc2c[nH]c[nH+]2)n1 ZINC000067676912 710986330 /nfs/dbraw/zinc/98/63/30/710986330.db2.gz IRSYMXKUKZBGBG-UHFFFAOYSA-N 2 2 246.318 0.664 50 0 BCAALP C[C@@H]1[NH2+]CCC[C@@H]1NC(=O)/C=C/c1c[nH+]cn1C ZINC000888097005 711754585 /nfs/dbraw/zinc/75/45/85/711754585.db2.gz YNIDMZXDAMJPQE-FANORHCKSA-N 2 2 248.330 0.690 50 0 BCAALP Cn1cccc1C[NH2+]CCC[NH+]1CCOCC1 ZINC000002178155 342716757 /nfs/dbraw/zinc/71/67/57/342716757.db2.gz WDZOTAXEJIBEGG-UHFFFAOYSA-N 2 2 237.347 0.837 50 0 BCAALP C[C@@H]([NH3+])C(=O)N1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC000042238439 361973320 /nfs/dbraw/zinc/97/33/20/361973320.db2.gz OMCIPPZZLVFPAE-DGCLKSJQSA-N 2 2 247.342 0.849 50 0 BCAALP C[C@@H]([NH3+])C(=O)N1CC[N@@H+](C)C[C@@H]1c1ccccc1 ZINC000042238439 361973324 /nfs/dbraw/zinc/97/33/24/361973324.db2.gz OMCIPPZZLVFPAE-DGCLKSJQSA-N 2 2 247.342 0.849 50 0 BCAALP CC[NH+]1CCC([NH+]2CCN(C(C)=O)CC2)CC1 ZINC000023282975 343274616 /nfs/dbraw/zinc/27/46/16/343274616.db2.gz YJIZKFXAYMRTQK-UHFFFAOYSA-N 2 2 239.363 0.635 50 0 BCAALP [NH3+][C@@]1(CO)CC[N@H+](Cc2ccccc2)C1 ZINC000035633159 343300895 /nfs/dbraw/zinc/30/08/95/343300895.db2.gz JTBHAUAMGKMSLU-LBPRGKRZSA-N 2 2 206.289 0.582 50 0 BCAALP [NH3+][C@@]1(CO)CC[N@@H+](Cc2ccccc2)C1 ZINC000035633159 343300897 /nfs/dbraw/zinc/30/08/97/343300897.db2.gz JTBHAUAMGKMSLU-LBPRGKRZSA-N 2 2 206.289 0.582 50 0 BCAALP CNC(=O)C[N@@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@H]2C1 ZINC000245281177 537849530 /nfs/dbraw/zinc/84/95/30/537849530.db2.gz AAWSDHQNPXFRSW-GRYCIOLGSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[N@H+]1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@H]2C1 ZINC000245281177 537849536 /nfs/dbraw/zinc/84/95/36/537849536.db2.gz AAWSDHQNPXFRSW-GRYCIOLGSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[NH+]1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@H]2C1 ZINC000245281177 537849545 /nfs/dbraw/zinc/84/95/45/537849545.db2.gz AAWSDHQNPXFRSW-GRYCIOLGSA-N 2 2 237.347 0.149 50 0 BCAALP CNC(=O)C[NH+]1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@H]2C1 ZINC000245281177 537849553 /nfs/dbraw/zinc/84/95/53/537849553.db2.gz AAWSDHQNPXFRSW-GRYCIOLGSA-N 2 2 237.347 0.149 50 0 BCAALP CN1CC[C@H]([NH2+]C[C@H]2CCCn3cc[nH+]c32)C1=O ZINC000089375025 360012466 /nfs/dbraw/zinc/01/24/66/360012466.db2.gz RZCFWPFFGXZZAG-MNOVXSKESA-N 2 2 248.330 0.581 50 0 BCAALP [NH3+]C1CCN(C(=O)CCn2cc[nH+]c2)CC1 ZINC000036753438 181343933 /nfs/dbraw/zinc/34/39/33/181343933.db2.gz RROMJQIXRBYUON-UHFFFAOYSA-N 2 2 222.292 0.223 50 0 BCAALP CC[N@@H+]1CCC[C@](O)(C[NH+]2CCSCC2)C1 ZINC000041124099 374112657 /nfs/dbraw/zinc/11/26/57/374112657.db2.gz MLAZTSCWCXFQGV-GFCCVEGCSA-N 2 2 244.404 0.882 50 0 BCAALP CC[N@H+]1CCC[C@](O)(C[NH+]2CCSCC2)C1 ZINC000041124099 374112661 /nfs/dbraw/zinc/11/26/61/374112661.db2.gz MLAZTSCWCXFQGV-GFCCVEGCSA-N 2 2 244.404 0.882 50 0 BCAALP OCC[NH2+]CC[NH2+]C/C=C/c1ccccc1 ZINC000023468477 183078101 /nfs/dbraw/zinc/07/81/01/183078101.db2.gz CRVVHPFLQXUDTN-QPJJXVBHSA-N 2 2 220.316 0.871 50 0 BCAALP O[C@H](C[NH2+]CCCn1cc[nH+]c1)C(F)(F)F ZINC000004024430 183223262 /nfs/dbraw/zinc/22/32/62/183223262.db2.gz JOLZMTKSWYKILU-MRVPVSSYSA-N 2 2 237.225 0.786 50 0 BCAALP CN(C)c1[nH+]cccc1CNC(=O)C[NH+](C)C ZINC000012386350 384316494 /nfs/dbraw/zinc/31/64/94/384316494.db2.gz SUFIEOPLGFVAHY-UHFFFAOYSA-N 2 2 236.319 0.325 50 0 BCAALP c1ccc2[nH+]c(N3CC[NH2+]CC3)[nH]c2c1 ZINC000011735100 384295255 /nfs/dbraw/zinc/29/52/55/384295255.db2.gz NZXGDKLTTHIYTB-UHFFFAOYSA-N 2 2 202.261 0.973 50 0 BCAALP C[N@H+](CCn1cc[nH+]c1)C[C@@H]1CCOC1 ZINC000162169789 384583999 /nfs/dbraw/zinc/58/39/99/384583999.db2.gz QZVJJHDMDOVZOM-NSHDSACASA-N 2 2 209.293 0.851 50 0 BCAALP C[N@@H+](CCn1cc[nH+]c1)C[C@@H]1CCOC1 ZINC000162169789 384584008 /nfs/dbraw/zinc/58/40/08/384584008.db2.gz QZVJJHDMDOVZOM-NSHDSACASA-N 2 2 209.293 0.851 50 0 BCAALP CC(=O)N1CCC([NH2+]C[C@@H]2C[C@H](F)C[NH2+]2)CC1 ZINC000082137049 384647046 /nfs/dbraw/zinc/64/70/46/384647046.db2.gz SKYWYXIQTBHGEK-JQWIXIFHSA-N 2 2 243.326 0.287 50 0 BCAALP [NH3+]C[C@@H]1CCCN1C(=O)c1ccc2[nH+]ccn2c1 ZINC000178271653 384895402 /nfs/dbraw/zinc/89/54/02/384895402.db2.gz AKWQNBIBUQYZAO-NSHDSACASA-N 2 2 244.298 0.898 50 0 BCAALP Cc1cc(N2CC[NH+](C)CC2)nc(C)[nH+]1 ZINC000032908911 397957419 /nfs/dbraw/zinc/95/74/19/397957419.db2.gz CVYCWJIKNIBAKR-UHFFFAOYSA-N 2 2 206.293 0.845 50 0 BCAALP C[NH+]1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000002624942 173070001 /nfs/dbraw/zinc/07/00/01/173070001.db2.gz RWTLIEHGUJVESA-ZDUSSCGKSA-N 2 2 247.342 0.330 50 0 BCAALP C[N@@H+]1CCO[C@@H](CNc2[nH+]cnc3[nH]ccc32)C1 ZINC000075582462 173102458 /nfs/dbraw/zinc/10/24/58/173102458.db2.gz DCOCYOOJGLVIMN-VIFPVBQESA-N 2 2 247.302 0.700 50 0 BCAALP C[N@H+]1CCO[C@@H](CNc2[nH+]cnc3[nH]ccc32)C1 ZINC000075582462 173102460 /nfs/dbraw/zinc/10/24/60/173102460.db2.gz DCOCYOOJGLVIMN-VIFPVBQESA-N 2 2 247.302 0.700 50 0 BCAALP C[N@@H+]1CCO[C@H](CNc2[nH+]cnc3[nH]ccc32)C1 ZINC000075582461 173109148 /nfs/dbraw/zinc/10/91/48/173109148.db2.gz DCOCYOOJGLVIMN-SECBINFHSA-N 2 2 247.302 0.700 50 0 BCAALP C[N@H+]1CCO[C@H](CNc2[nH+]cnc3[nH]ccc32)C1 ZINC000075582461 173109150 /nfs/dbraw/zinc/10/91/50/173109150.db2.gz DCOCYOOJGLVIMN-SECBINFHSA-N 2 2 247.302 0.700 50 0 BCAALP CCOC(=O)CC[N@@H+]1CC[C@@H]2CC[NH+](C)C[C@H]21 ZINC000253417082 520681999 /nfs/dbraw/zinc/68/19/99/520681999.db2.gz NCYFPHGNLHMDFM-NWDGAFQWSA-N 2 2 240.347 0.966 50 0 BCAALP CCOC(=O)CC[N@H+]1CC[C@@H]2CC[NH+](C)C[C@H]21 ZINC000253417082 520682005 /nfs/dbraw/zinc/68/20/05/520682005.db2.gz NCYFPHGNLHMDFM-NWDGAFQWSA-N 2 2 240.347 0.966 50 0 BCAALP CCOC(=O)CC[NH+]1CC[C@@H]2CC[N@H+](C)C[C@H]21 ZINC000253417082 520682013 /nfs/dbraw/zinc/68/20/13/520682013.db2.gz NCYFPHGNLHMDFM-NWDGAFQWSA-N 2 2 240.347 0.966 50 0 BCAALP CCOC(=O)CC[NH+]1CC[C@@H]2CC[N@@H+](C)C[C@H]21 ZINC000253417082 520682015 /nfs/dbraw/zinc/68/20/15/520682015.db2.gz NCYFPHGNLHMDFM-NWDGAFQWSA-N 2 2 240.347 0.966 50 0 BCAALP C[C@@H](CS(C)(=O)=O)[N@H+]1C[C@H]2CC[C@@H](C1)[C@@H]2[NH3+] ZINC000426445492 635723274 /nfs/dbraw/zinc/72/32/74/635723274.db2.gz ICGXAPDEMZGZJF-MMWGEVLESA-N 2 2 246.376 0.089 50 0 BCAALP C[C@@H](CS(C)(=O)=O)[N@@H+]1C[C@H]2CC[C@@H](C1)[C@@H]2[NH3+] ZINC000426445492 635723281 /nfs/dbraw/zinc/72/32/81/635723281.db2.gz ICGXAPDEMZGZJF-MMWGEVLESA-N 2 2 246.376 0.089 50 0 BCAALP Cc1cc2[nH+]cn(C[C@H](O)C[NH3+])c2cc1C ZINC000019277388 178305784 /nfs/dbraw/zinc/30/57/84/178305784.db2.gz XPRVSNSRIYMSFV-SNVBAGLBSA-N 2 2 219.288 0.973 50 0 BCAALP CC[NH+](CC)CC(CO)(CO)C[NH+](CC)CC ZINC000002522195 342722207 /nfs/dbraw/zinc/72/22/07/342722207.db2.gz BWSOIBMOWRDVAL-UHFFFAOYSA-N 2 2 246.395 0.641 50 0 BCAALP CN1CC[NH+]2CCN(C)[PH+]1N(C)CC2 ZINC000002562324 342724215 /nfs/dbraw/zinc/72/42/15/342724215.db2.gz PCYSWBQHCWWSFW-UHFFFAOYSA-N 2 2 216.269 0.338 50 0 BCAALP Cn1cc(C[N@H+](C)C2CC[NH2+]CC2)cn1 ZINC000036301509 342908237 /nfs/dbraw/zinc/90/82/37/342908237.db2.gz WDLMZRROFKIASW-UHFFFAOYSA-N 2 2 208.309 0.604 50 0 BCAALP Cn1cc(C[N@@H+](C)C2CC[NH2+]CC2)cn1 ZINC000036301509 342908238 /nfs/dbraw/zinc/90/82/38/342908238.db2.gz WDLMZRROFKIASW-UHFFFAOYSA-N 2 2 208.309 0.604 50 0 BCAALP CC(C)(C)NC(=O)C[NH+]1CCC([NH3+])CC1 ZINC000020135789 342971465 /nfs/dbraw/zinc/97/14/65/342971465.db2.gz BUQOEAGZLFHAQI-UHFFFAOYSA-N 2 2 213.325 0.324 50 0 BCAALP [NH3+][C@]1(CO)CCC[N@H+](Cc2ccccc2)C1 ZINC000038124714 343371903 /nfs/dbraw/zinc/37/19/03/343371903.db2.gz QEWVFFOOCJNJEO-CYBMUJFWSA-N 2 2 220.316 0.972 50 0 BCAALP [NH3+][C@]1(CO)CCC[N@@H+](Cc2ccccc2)C1 ZINC000038124714 343371906 /nfs/dbraw/zinc/37/19/06/343371906.db2.gz QEWVFFOOCJNJEO-CYBMUJFWSA-N 2 2 220.316 0.972 50 0 BCAALP NC(=[NH2+])c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019480176 181194081 /nfs/dbraw/zinc/19/40/81/181194081.db2.gz CBNFZZJXQYDUCQ-UHFFFAOYSA-N 2 2 219.288 0.803 50 0 BCAALP CN(Cc1c[nH+]cn1C)C[C@H]1CCC[N@@H+]1C ZINC000420996130 192294192 /nfs/dbraw/zinc/29/41/92/192294192.db2.gz FGXQNRNITFCACB-LLVKDONJSA-N 2 2 222.336 0.946 50 0 BCAALP CN(Cc1c[nH+]cn1C)C[C@H]1CCC[N@H+]1C ZINC000420996130 192294193 /nfs/dbraw/zinc/29/41/93/192294193.db2.gz FGXQNRNITFCACB-LLVKDONJSA-N 2 2 222.336 0.946 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@@H]2CO)C[N@@H+]1C ZINC000089920301 538586319 /nfs/dbraw/zinc/58/63/19/538586319.db2.gz RQRCBSMEKSJQDB-WISYIIOYSA-N 2 2 212.337 0.830 50 0 BCAALP C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@@H]2CO)C[N@H+]1C ZINC000089920301 538586325 /nfs/dbraw/zinc/58/63/25/538586325.db2.gz RQRCBSMEKSJQDB-WISYIIOYSA-N 2 2 212.337 0.830 50 0 BCAALP O=C1CC[C@H]([NH2+][C@@H]2CC[N@@H+](C3CC3)C2)CN1 ZINC000223467434 538593564 /nfs/dbraw/zinc/59/35/64/538593564.db2.gz OHKHZLRNJBWINP-VHSXEESVSA-N 2 2 223.320 0.091 50 0 BCAALP O=C1CC[C@H]([NH2+][C@@H]2CC[N@H+](C3CC3)C2)CN1 ZINC000223467434 538593569 /nfs/dbraw/zinc/59/35/69/538593569.db2.gz OHKHZLRNJBWINP-VHSXEESVSA-N 2 2 223.320 0.091 50 0 BCAALP [NH3+]C[C@H]1C[C@H](O)C[N@@H+]1Cc1ccccc1 ZINC000088611771 383918117 /nfs/dbraw/zinc/91/81/17/383918117.db2.gz OJLWRBSJLOKJNJ-NEPJUHHUSA-N 2 2 206.289 0.581 50 0 BCAALP [NH3+]C[C@H]1C[C@H](O)C[N@H+]1Cc1ccccc1 ZINC000088611771 383918124 /nfs/dbraw/zinc/91/81/24/383918124.db2.gz OJLWRBSJLOKJNJ-NEPJUHHUSA-N 2 2 206.289 0.581 50 0 BCAALP [NH3+][C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000068577242 383999506 /nfs/dbraw/zinc/99/95/06/383999506.db2.gz QETCDVMSZOJWMB-CHWSQXEVSA-N 2 2 220.316 0.828 50 0 BCAALP [NH3+][C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000068577242 383999509 /nfs/dbraw/zinc/99/95/09/383999509.db2.gz QETCDVMSZOJWMB-CHWSQXEVSA-N 2 2 220.316 0.828 50 0 BCAALP c1c(CN2CC[NH2+]CC2)[nH+]c2ccccn12 ZINC000019367830 384517903 /nfs/dbraw/zinc/51/79/03/384517903.db2.gz GLOGXBQRIAHTIP-UHFFFAOYSA-N 2 2 216.288 0.740 50 0 BCAALP C[C@H]1CN(c2cc(N3CCCC3)[nH+]cn2)CC[NH2+]1 ZINC000098213700 384604789 /nfs/dbraw/zinc/60/47/89/384604789.db2.gz QVTSHCXXNAFOPS-NSHDSACASA-N 2 2 247.346 0.875 50 0 BCAALP C[C@H]([NH3+])C(=O)N1CC[N@H+](C)C[C@H]1c1ccccc1 ZINC000040456431 387806514 /nfs/dbraw/zinc/80/65/14/387806514.db2.gz OMCIPPZZLVFPAE-AAEUAGOBSA-N 2 2 247.342 0.849 50 0 BCAALP C[C@H]([NH3+])C(=O)N1CC[N@@H+](C)C[C@H]1c1ccccc1 ZINC000040456431 387806520 /nfs/dbraw/zinc/80/65/20/387806520.db2.gz OMCIPPZZLVFPAE-AAEUAGOBSA-N 2 2 247.342 0.849 50 0 BCAALP COCc1ncc(C[N@@H+]2CC[C@@H](C[NH3+])C2)cn1 ZINC000067787697 388407391 /nfs/dbraw/zinc/40/73/91/388407391.db2.gz JGXIMOMEZWWNCL-JTQLQIEISA-N 2 2 236.319 0.404 50 0 BCAALP COCc1ncc(C[N@H+]2CC[C@@H](C[NH3+])C2)cn1 ZINC000067787697 388407393 /nfs/dbraw/zinc/40/73/93/388407393.db2.gz JGXIMOMEZWWNCL-JTQLQIEISA-N 2 2 236.319 0.404 50 0 BCAALP [NH3+]Cc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000004277388 397923441 /nfs/dbraw/zinc/92/34/41/397923441.db2.gz KRJWFDTWNMICLY-UHFFFAOYSA-N 2 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CCOC(=O)CC[NH+]1CC[C@H]2CC[N@@H+](C)C[C@H]21 ZINC000253417088 520682739 /nfs/dbraw/zinc/68/27/39/520682739.db2.gz NCYFPHGNLHMDFM-VXGBXAGGSA-N 2 2 240.347 0.966 50 0 BCAALP Cc1cc(C[N@H+]2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])[nH]n1 ZINC000426477762 635724290 /nfs/dbraw/zinc/72/42/90/635724290.db2.gz POGPHWINIJLICA-IAZYJMLFSA-N 2 2 220.320 0.887 50 0 BCAALP Cc1cc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])[nH]n1 ZINC000426477762 635724298 /nfs/dbraw/zinc/72/42/98/635724298.db2.gz POGPHWINIJLICA-IAZYJMLFSA-N 2 2 220.320 0.887 50 0 BCAALP C[C@@H]1[C@H](C)[NH2+]CCN1C(=O)/C=C/c1c[nH+]cn1C ZINC000888097039 711754277 /nfs/dbraw/zinc/75/42/77/711754277.db2.gz ZLFDGFPCAZTACI-BXXZLRJFSA-N 2 2 248.330 0.642 50 0 BCAALP