smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NN=c1nc(-c2cccnc2)nc(N)[nH]1 ZINC000000163109 342678347 /nfs/dbraw/zinc/67/83/47/342678347.db2.gz PIQSNFQPEFDFCN-UHFFFAOYSA-N 0 1 203.209 -0.199 10 0 BBAEMN COc1ccc(-n2[nH]c(=O)n(C)c2=O)cc1 ZINC000001652592 353122987 /nfs/dbraw/zinc/12/29/87/353122987.db2.gz REAUDWVVLFSJDF-UHFFFAOYSA-N 0 1 221.216 -0.127 10 0 BBAEMN O=C([O-])CCCC(=O)N1CC[NH+](CCO)CC1 ZINC000002457183 388731595 /nfs/dbraw/zinc/73/15/95/388731595.db2.gz ITRNAFIVHFARBP-UHFFFAOYSA-N 0 1 244.291 -0.622 10 0 BBAEMN CCOC(=O)c1cn[nH]c1-n1cnnn1 ZINC000002743915 170301093 /nfs/dbraw/zinc/30/10/93/170301093.db2.gz ZZCLNRXXMJDIKC-UHFFFAOYSA-N 0 1 208.181 -0.438 10 0 BBAEMN CNc1nc(NC)nc(N2CCOCC2)n1 ZINC000003632745 132308832 /nfs/dbraw/zinc/30/88/32/132308832.db2.gz RNJNDYSDCDTDFN-UHFFFAOYSA-N 0 1 224.268 -0.208 10 0 BBAEMN OC[C@@H]1[C@@H](O)[C@@H](O)C[N@H+]1Cc1ccccc1 ZINC000003794119 183133037 /nfs/dbraw/zinc/13/30/37/183133037.db2.gz SBDAWMSBMQBJRA-GRYCIOLGSA-N 0 1 223.272 -0.415 10 0 BBAEMN CNC(=O)NCCNc1ncnc2[nH]cnc21 ZINC000004802553 173291035 /nfs/dbraw/zinc/29/10/35/173291035.db2.gz NQVXIIYBYMSBIH-UHFFFAOYSA-N 0 1 235.251 -0.306 10 0 BBAEMN CC[NH+]1CCN(C(=O)COCC(=O)[O-])CC1 ZINC000005644181 342767932 /nfs/dbraw/zinc/76/79/32/342767932.db2.gz FKABZBMWLQTANU-UHFFFAOYSA-N 0 1 230.264 -0.748 10 0 BBAEMN [NH3+][C@@H](CCC(=O)NCCc1cnc[nH]1)C(=O)[O-] ZINC000005955068 560203954 /nfs/dbraw/zinc/20/39/54/560203954.db2.gz BGNAGOFSEBNIJN-QMMMGPOBSA-N 0 1 240.263 -0.740 10 0 in-vitro BBAEMN COCCn1c(O)cc(=O)n(CCOC)c1=O ZINC000005997846 174303531 /nfs/dbraw/zinc/30/35/31/174303531.db2.gz XSMMTYZPQYCJRI-UHFFFAOYSA-N 0 1 244.247 -0.540 10 0 BBAEMN CNC(=O)[C@H](Cc1ccccc1)NC(=O)CN ZINC000006378888 173304783 /nfs/dbraw/zinc/30/47/83/173304783.db2.gz WNHCZCJYGWSBDL-JTQLQIEISA-N 0 1 235.287 -0.581 10 0 BBAEMN C[C@@H](NC(=O)N1CC[NH+](C)CC1)C(=O)[O-] ZINC000006468783 397927046 /nfs/dbraw/zinc/92/70/46/397927046.db2.gz FXBCDMGMLXFEDT-SSDOTTSWSA-N 0 1 215.253 -0.584 10 0 BBAEMN CC(C)CS(=O)(=O)c1n[nH]c(N)n1 ZINC000008015638 384190494 /nfs/dbraw/zinc/19/04/94/384190494.db2.gz AQHZWJLQTSGRJL-UHFFFAOYSA-N 0 1 204.255 -0.183 10 0 BBAEMN C[N@@H+]([C@@H]1CCS(=O)(=O)C1)C(C)(C)C(=O)[O-] ZINC000011801065 345016754 /nfs/dbraw/zinc/01/67/54/345016754.db2.gz BTVDJTDQZDRVDD-SSDOTTSWSA-N 0 1 235.305 -0.032 10 0 BBAEMN C[N@@H+]([C@H]1CCS(=O)(=O)C1)C(C)(C)C(=O)[O-] ZINC000011801066 345017297 /nfs/dbraw/zinc/01/72/97/345017297.db2.gz BTVDJTDQZDRVDD-ZETCQYMHSA-N 0 1 235.305 -0.032 10 0 BBAEMN CC(C)NC(=O)[C@@H]1Cc2nc[nH]c2CN1 ZINC000012530170 188340297 /nfs/dbraw/zinc/34/02/97/188340297.db2.gz VTUVCIBTJYFHKV-QMMMGPOBSA-N 0 1 208.265 -0.051 10 0 BBAEMN COC(=O)[C@@H]1N2C(=O)[C@@H](N)[C@@H]2SC1(C)C ZINC000013356228 388131181 /nfs/dbraw/zinc/13/11/81/388131181.db2.gz ISECBIUYXKIUIS-ZDLURKLDSA-N 0 1 230.289 -0.451 10 0 BBAEMN CNC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O ZINC000013521732 173296438 /nfs/dbraw/zinc/29/64/38/173296438.db2.gz XWLRQKZOVSBKSE-MRVPVSSYSA-N 0 1 210.237 -0.797 10 0 BBAEMN CC(=O)NCC[C@H](N)C(=O)N1CCCCC1 ZINC000013561250 188166298 /nfs/dbraw/zinc/16/62/98/188166298.db2.gz BYROUKQPEFFCAK-JTQLQIEISA-N 0 1 227.308 -0.148 10 0 BBAEMN NS(=O)(=O)c1ccc2c(c1)CN[C@H](CO)C2 ZINC000013606981 343096305 /nfs/dbraw/zinc/09/63/05/343096305.db2.gz NCMRRZQCMRUVIY-VIFPVBQESA-N 0 1 242.300 -0.659 10 0 BBAEMN CN(C)C(=O)CNc1n[nH]c(=S)[nH]c1=O ZINC000013638773 172372396 /nfs/dbraw/zinc/37/23/96/172372396.db2.gz QUCHSTMYGMXXCZ-UHFFFAOYSA-N 0 1 229.265 -0.672 10 0 BBAEMN CCOC(OCC)[P@](=O)([O-])C[C@@H](O)C[NH3+] ZINC000013743034 170317144 /nfs/dbraw/zinc/31/71/44/170317144.db2.gz ZPQZCSLTMACLHC-ZETCQYMHSA-N 0 1 241.224 -0.067 10 0 BBAEMN CCOC(OCC)[P@](=O)([O-])C[C@H](O)C[NH3+] ZINC000013743036 170316809 /nfs/dbraw/zinc/31/68/09/170316809.db2.gz ZPQZCSLTMACLHC-SSDOTTSWSA-N 0 1 241.224 -0.067 10 0 BBAEMN NCC(=O)Nc1ccccc1S(N)(=O)=O ZINC000013800427 181356663 /nfs/dbraw/zinc/35/66/63/181356663.db2.gz BWDVZBBVWPVFAS-UHFFFAOYSA-N 0 1 229.261 -0.769 10 0 BBAEMN NCC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000013800430 181355201 /nfs/dbraw/zinc/35/52/01/181355201.db2.gz VHZWHUKTJWRQOQ-UHFFFAOYSA-N 0 1 229.261 -0.769 10 0 BBAEMN COC(=O)[C@@H]1N2C(=O)[C@H](N)[C@@H]2SC1(C)C ZINC000014420044 347026423 /nfs/dbraw/zinc/02/64/23/347026423.db2.gz ISECBIUYXKIUIS-VPLCAKHXSA-N 0 1 230.289 -0.451 10 0 BBAEMN COC(=O)[C@@H]1N2C(=O)[C@H](N)[C@H]2SC1(C)C ZINC000014420048 343701309 /nfs/dbraw/zinc/70/13/09/343701309.db2.gz ISECBIUYXKIUIS-KZLJYQGOSA-N 0 1 230.289 -0.451 10 0 BBAEMN CCNC(=O)[C@@H](C)N1CCC(O)CC1 ZINC000015307129 368160526 /nfs/dbraw/zinc/16/05/26/368160526.db2.gz ZKZRAWSKXVBJGU-MRVPVSSYSA-N 0 1 200.282 -0.032 10 0 BBAEMN CCNC(=O)[C@H](C)N1CCC(O)CC1 ZINC000015307130 368160153 /nfs/dbraw/zinc/16/01/53/368160153.db2.gz ZKZRAWSKXVBJGU-QMMMGPOBSA-N 0 1 200.282 -0.032 10 0 BBAEMN NC(=O)CCN1CCN(c2ncccn2)CC1 ZINC000016391077 132323326 /nfs/dbraw/zinc/32/33/26/132323326.db2.gz PSQLURWQMYUWMZ-UHFFFAOYSA-N 0 1 235.291 -0.526 10 0 BBAEMN C[C@@H]1CN(CC(=O)N2CCNCC2)CCO1 ZINC000019423704 176283221 /nfs/dbraw/zinc/28/32/21/176283221.db2.gz IOWKWEQHZIRNPG-SNVBAGLBSA-N 0 1 227.308 -0.861 10 0 BBAEMN C[C@H]1CN(CC(=O)N2CCNCC2)CCO1 ZINC000019423706 177243754 /nfs/dbraw/zinc/24/37/54/177243754.db2.gz IOWKWEQHZIRNPG-JTQLQIEISA-N 0 1 227.308 -0.861 10 0 BBAEMN CS(=O)(=O)CC[C@H](N)C(=O)N1CCCCC1 ZINC000019427877 175424678 /nfs/dbraw/zinc/42/46/78/175424678.db2.gz SPOSEQZGHPMCGM-VIFPVBQESA-N 0 1 248.348 -0.239 10 0 BBAEMN CC(C)N(C)C(=O)[C@H](N)CCS(C)(=O)=O ZINC000019435327 188172303 /nfs/dbraw/zinc/17/23/03/188172303.db2.gz WLOFXURJDJUQDI-MRVPVSSYSA-N 0 1 236.337 -0.385 10 0 BBAEMN O=C(c1ccc(=O)oc1)N1CCNCC1 ZINC000019442481 187313628 /nfs/dbraw/zinc/31/36/28/187313628.db2.gz QIAIBHSENHDHSB-UHFFFAOYSA-N 0 1 208.217 -0.315 10 0 BBAEMN C[C@@H](C(=O)N1CCNCC1)N1CCO[C@@H](C)C1 ZINC000019473404 177273685 /nfs/dbraw/zinc/27/36/85/177273685.db2.gz BJWAZOYZOXZMPU-QWRGUYRKSA-N 0 1 241.335 -0.473 10 0 BBAEMN CC(C)NC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000019473414 167082712 /nfs/dbraw/zinc/08/27/12/167082712.db2.gz DPHHKXKGHCEWKE-ZETCQYMHSA-N 0 1 222.310 -0.727 10 0 BBAEMN CC(C)NC(=O)[C@H](N)CCS(C)(=O)=O ZINC000019473416 167083603 /nfs/dbraw/zinc/08/36/03/167083603.db2.gz DPHHKXKGHCEWKE-SSDOTTSWSA-N 0 1 222.310 -0.727 10 0 BBAEMN CCCNC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000019486221 169243950 /nfs/dbraw/zinc/24/39/50/169243950.db2.gz CJSKAXDHKFRPQN-ZETCQYMHSA-N 0 1 222.310 -0.725 10 0 BBAEMN CCCNC(=O)[C@H](N)CCS(C)(=O)=O ZINC000019486223 169248804 /nfs/dbraw/zinc/24/88/04/169248804.db2.gz CJSKAXDHKFRPQN-SSDOTTSWSA-N 0 1 222.310 -0.725 10 0 BBAEMN NC(=S)CN1CCN(c2ncccn2)CC1 ZINC000019506734 132325793 /nfs/dbraw/zinc/32/57/93/132325793.db2.gz BKOLGPXWOFXCGG-UHFFFAOYSA-N 0 1 237.332 -0.115 10 0 BBAEMN C[C@@H]1CN(CC(=O)N2CCNCC2)C[C@@H](C)O1 ZINC000019516034 176283225 /nfs/dbraw/zinc/28/32/25/176283225.db2.gz NUIHAQOBPNDKOV-GHMZBOCLSA-N 0 1 241.335 -0.473 10 0 BBAEMN C[C@H]1CN(CC(=O)N2CCNCC2)C[C@H](C)O1 ZINC000019516039 177244291 /nfs/dbraw/zinc/24/42/91/177244291.db2.gz NUIHAQOBPNDKOV-QWRGUYRKSA-N 0 1 241.335 -0.473 10 0 BBAEMN CC[C@H](C)NC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000019516801 171334071 /nfs/dbraw/zinc/33/40/71/171334071.db2.gz PBPRWMQGAOHHJV-YUMQZZPRSA-N 0 1 236.337 -0.337 10 0 BBAEMN CC[C@H](C)NC(=O)[C@H](N)CCS(C)(=O)=O ZINC000019516805 171335882 /nfs/dbraw/zinc/33/58/82/171335882.db2.gz PBPRWMQGAOHHJV-JGVFFNPUSA-N 0 1 236.337 -0.337 10 0 BBAEMN COCCO[C@@H](C)C(=O)N1CCNCC1 ZINC000019519503 174365042 /nfs/dbraw/zinc/36/50/42/174365042.db2.gz ASLFFFMVNDBSNE-VIFPVBQESA-N 0 1 216.281 -0.530 10 0 BBAEMN COCCO[C@H](C)C(=O)N1CCNCC1 ZINC000019519504 174366226 /nfs/dbraw/zinc/36/62/26/174366226.db2.gz ASLFFFMVNDBSNE-SECBINFHSA-N 0 1 216.281 -0.530 10 0 BBAEMN CCNC(=O)CN(C)CCC(N)=S ZINC000019834855 170053712 /nfs/dbraw/zinc/05/37/12/170053712.db2.gz QKKQZBOMYUKETO-UHFFFAOYSA-N 0 1 203.311 -0.270 10 0 BBAEMN CN1CCN(c2ncnc3n[nH]c(N)c32)CC1 ZINC000019945907 132328687 /nfs/dbraw/zinc/32/86/87/132328687.db2.gz XNNJYHAWPMFBNU-UHFFFAOYSA-N 0 1 233.279 -0.313 10 0 BBAEMN CC[C@H](C)NC(=O)C(=O)N1CCNCC1 ZINC000019977661 171321660 /nfs/dbraw/zinc/32/16/60/171321660.db2.gz KLMPGXUCZPQYCY-QMMMGPOBSA-N 0 1 213.281 -0.667 10 0 BBAEMN O=C(NCc1ccco1)C(=O)N1CCNCC1 ZINC000019977697 182260507 /nfs/dbraw/zinc/26/05/07/182260507.db2.gz WPQCGUPYRVEKNB-UHFFFAOYSA-N 0 1 237.259 -0.672 10 0 BBAEMN NC(=O)NC(=O)CNCc1ccccc1 ZINC000020038307 181254963 /nfs/dbraw/zinc/25/49/63/181254963.db2.gz GTASXUXPAUKTLT-UHFFFAOYSA-N 0 1 207.233 -0.029 10 0 BBAEMN NC(=O)CNCc1ccc(C(N)=O)cc1 ZINC000020056897 181235615 /nfs/dbraw/zinc/23/56/15/181235615.db2.gz OBSMBMCMQZKYNO-UHFFFAOYSA-N 0 1 207.233 -0.640 10 0 BBAEMN NC(=O)CNCc1ccccc1C(N)=O ZINC000020056899 181235773 /nfs/dbraw/zinc/23/57/73/181235773.db2.gz LTCSVFZJJSUGBB-UHFFFAOYSA-N 0 1 207.233 -0.640 10 0 BBAEMN CCC(=O)N1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000020184146 168218828 /nfs/dbraw/zinc/21/88/28/168218828.db2.gz ROLFTIMRIXNORK-SNVBAGLBSA-N 0 1 239.319 -0.181 10 0 BBAEMN CCC(=O)N1CCC[C@H]1C(=O)N1CCNCC1 ZINC000020184147 168218292 /nfs/dbraw/zinc/21/82/92/168218292.db2.gz ROLFTIMRIXNORK-JTQLQIEISA-N 0 1 239.319 -0.181 10 0 BBAEMN C[N@H+]1CCCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000020217560 173009234 /nfs/dbraw/zinc/00/92/34/173009234.db2.gz NKQGHYWVXJJQHT-ONEGZZNKSA-N 0 1 212.249 -0.209 10 0 BBAEMN C[N@H+]1CCCN(S(=O)(=O)CC(=O)[O-])CC1 ZINC000020245729 173016954 /nfs/dbraw/zinc/01/69/54/173016954.db2.gz ANXPECNUCXNHBS-UHFFFAOYSA-N 0 1 236.293 -0.962 10 0 BBAEMN C[N@@H+]1CCCN(S(=O)(=O)CC(=O)[O-])CC1 ZINC000020245729 173016953 /nfs/dbraw/zinc/01/69/53/173016953.db2.gz ANXPECNUCXNHBS-UHFFFAOYSA-N 0 1 236.293 -0.962 10 0 BBAEMN NCC(=O)N1CC(=O)Nc2ccccc21 ZINC000020293662 132331137 /nfs/dbraw/zinc/33/11/37/132331137.db2.gz BFAYLUWNJVXXRV-UHFFFAOYSA-N 0 1 205.217 -0.070 10 0 BBAEMN Cc1nc(N2CC[NH2+]CC2)[n-]c(=O)c1CCO ZINC000020394200 132284545 /nfs/dbraw/zinc/28/45/45/132284545.db2.gz PRYXCZIZFWWZJZ-UHFFFAOYSA-N 0 1 238.291 -0.977 10 0 BBAEMN Cc1nc(N2CC[NH2+]CC2)[n-]c(=O)c1C ZINC000020394206 132284374 /nfs/dbraw/zinc/28/43/74/132284374.db2.gz CAHAHJQTBBJPBI-UHFFFAOYSA-N 0 1 208.265 -0.204 10 0 BBAEMN Nc1cc(=O)[n-]c(SCCC[NH3+])n1 ZINC000020396605 181384937 /nfs/dbraw/zinc/38/49/37/181384937.db2.gz AEOGHZXORHVCCT-UHFFFAOYSA-N 0 1 200.267 -0.207 10 0 BBAEMN C[C@@H]1C[N@@H+](CCn2cc(C(=O)[O-])nn2)CCO1 ZINC000020596786 176296193 /nfs/dbraw/zinc/29/61/93/176296193.db2.gz PZHUPFBWTRZMRM-MRVPVSSYSA-N 0 1 240.263 -0.303 10 0 BBAEMN C[C@@H]1C[N@H+](CCn2cc(C(=O)[O-])nn2)CCO1 ZINC000020596786 176296192 /nfs/dbraw/zinc/29/61/92/176296192.db2.gz PZHUPFBWTRZMRM-MRVPVSSYSA-N 0 1 240.263 -0.303 10 0 BBAEMN C[C@H]1C[N@@H+](CCn2cc(C(=O)[O-])nn2)CCO1 ZINC000020596787 177255957 /nfs/dbraw/zinc/25/59/57/177255957.db2.gz PZHUPFBWTRZMRM-QMMMGPOBSA-N 0 1 240.263 -0.303 10 0 BBAEMN C[C@H]1C[N@H+](CCn2cc(C(=O)[O-])nn2)CCO1 ZINC000020596787 177255956 /nfs/dbraw/zinc/25/59/56/177255956.db2.gz PZHUPFBWTRZMRM-QMMMGPOBSA-N 0 1 240.263 -0.303 10 0 BBAEMN NC(=O)NC(=O)CNCc1ccncc1 ZINC000021048890 181255012 /nfs/dbraw/zinc/25/50/12/181255012.db2.gz UOTSMLQPFJJVAZ-UHFFFAOYSA-N 0 1 208.221 -0.634 10 0 BBAEMN NC(=O)NC(=O)CNCc1cccnc1 ZINC000021800977 181254601 /nfs/dbraw/zinc/25/46/01/181254601.db2.gz SWRJQQZDGGQXPP-UHFFFAOYSA-N 0 1 208.221 -0.634 10 0 BBAEMN COc1ccccc1C(=O)NC(=O)CO ZINC000021951355 175317388 /nfs/dbraw/zinc/31/73/88/175317388.db2.gz CWVVTIKLSYDSQO-UHFFFAOYSA-N 0 1 209.201 -0.056 10 0 BBAEMN CN(C)C(=O)CN(C)C(=O)N1CCNCC1 ZINC000021957458 172362357 /nfs/dbraw/zinc/36/23/57/172362357.db2.gz PTFGYRVVKHFFFV-UHFFFAOYSA-N 0 1 228.296 -0.968 10 0 BBAEMN NC(=O)CNCc1ccc(OCC(N)=O)cc1 ZINC000021959722 181235654 /nfs/dbraw/zinc/23/56/54/181235654.db2.gz ATOGGNVPSMHYEV-UHFFFAOYSA-N 0 1 237.259 -0.874 10 0 BBAEMN NC(=O)C1CCN(C(=O)N2CCNCC2)CC1 ZINC000021961258 181216801 /nfs/dbraw/zinc/21/68/01/181216801.db2.gz CRBXHTDRSGIZFU-UHFFFAOYSA-N 0 1 240.307 -0.791 10 0 BBAEMN [NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12 ZINC000021986017 343032069 /nfs/dbraw/zinc/03/20/69/343032069.db2.gz RJFPBECTFIUTHB-XINAWCOVSA-N 0 1 200.219 -0.803 10 0 BBAEMN CN1CCN(CN2C(=O)CCC2=O)CC1 ZINC000022041246 173083713 /nfs/dbraw/zinc/08/37/13/173083713.db2.gz KBYIGOZJUBSJGO-UHFFFAOYSA-N 0 1 211.265 -0.660 10 0 BBAEMN NC(=O)[C@@H]1CCCN(C(=O)N2CCNCC2)C1 ZINC000022171513 181269296 /nfs/dbraw/zinc/26/92/96/181269296.db2.gz LJLHBDXYQGFFAY-SECBINFHSA-N 0 1 240.307 -0.791 10 0 BBAEMN NC(=O)[C@H]1CCCN(C(=O)N2CCNCC2)C1 ZINC000022171516 181281229 /nfs/dbraw/zinc/28/12/29/181281229.db2.gz LJLHBDXYQGFFAY-VIFPVBQESA-N 0 1 240.307 -0.791 10 0 BBAEMN C[C@@H]1CN(C(=O)N2CCNCC2)CCO1 ZINC000022214334 176250264 /nfs/dbraw/zinc/25/02/64/176250264.db2.gz BJWPRZVWFNTDBZ-SECBINFHSA-N 0 1 213.281 -0.268 10 0 BBAEMN C[C@H]1CN(C(=O)N2CCNCC2)CCO1 ZINC000022214337 177220136 /nfs/dbraw/zinc/22/01/36/177220136.db2.gz BJWPRZVWFNTDBZ-VIFPVBQESA-N 0 1 213.281 -0.268 10 0 BBAEMN NC(=O)c1[nH]nc2[nH]c(=S)[nH]c(=O)c21 ZINC000025971371 181312412 /nfs/dbraw/zinc/31/24/12/181312412.db2.gz QCJYLRVBFMBOBJ-UHFFFAOYSA-N 0 1 211.206 -0.592 10 0 BBAEMN [NH3+][C@H](CCC[P@](=O)([O-])O)C[C@H]([NH3+])C(=O)[O-] ZINC000026249664 187319649 /nfs/dbraw/zinc/31/96/49/187319649.db2.gz OJDPOWATAPDCIC-RITPCOANSA-N 0 1 240.196 -0.926 10 0 BBAEMN CC(C)[C@H](NC(=O)[C@@H](C)[NH3+])[P@](=O)([O-])O ZINC000026278183 187319882 /nfs/dbraw/zinc/31/98/82/187319882.db2.gz VURPCHDBFCPYHA-IYSWYEEDSA-N 0 1 224.197 -0.390 10 0 BBAEMN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])[P@](=O)([O-])O ZINC000026278194 188009825 /nfs/dbraw/zinc/00/98/25/188009825.db2.gz VURPCHDBFCPYHA-CAHLUQPWSA-N 0 1 224.197 -0.390 10 0 BBAEMN CC(C)C[C@@H](NC(=O)[C@H](C)[NH3+])[P@](=O)([O-])O ZINC000026285394 187319870 /nfs/dbraw/zinc/31/98/70/187319870.db2.gz NLSLELYAVUCIKJ-BQBZGAKWSA-N 0 1 238.224 0.000 10 0 BBAEMN C[C@@H]1CN(c2nc(N)cc(=O)[nH]2)C[C@@H](C)O1 ZINC000026443845 132292575 /nfs/dbraw/zinc/29/25/75/132292575.db2.gz PLTSFCXBAOYMGH-RNFRBKRXSA-N 0 1 224.264 -0.034 10 0 BBAEMN C[C@@H]1CN(c2nc(N)cc(=O)[nH]2)C[C@H](C)O1 ZINC000026443848 132292524 /nfs/dbraw/zinc/29/25/24/132292524.db2.gz PLTSFCXBAOYMGH-KNVOCYPGSA-N 0 1 224.264 -0.034 10 0 BBAEMN C[C@H]1CN(c2nc(N)cc(=O)[nH]2)C[C@H](C)O1 ZINC000026443853 132292672 /nfs/dbraw/zinc/29/26/72/132292672.db2.gz PLTSFCXBAOYMGH-BQBZGAKWSA-N 0 1 224.264 -0.034 10 0 BBAEMN [NH3+]Cc1cnc(N2CCOCC2)[n-]c1=O ZINC000026471423 132292715 /nfs/dbraw/zinc/29/27/15/132292715.db2.gz PJFPTRUWHHBKPL-UHFFFAOYSA-N 0 1 210.237 -0.935 10 0 BBAEMN NC([NH3+])c1ccc(CC(=O)C(=O)[O-])cc1 ZINC000027557242 181324218 /nfs/dbraw/zinc/32/42/18/181324218.db2.gz XIXQDSMTOHMZRU-UHFFFAOYSA-N 0 1 208.217 -0.201 10 0 BBAEMN CC(=O)N1CCN(c2nc(N)n[nH]2)CC1 ZINC000027704338 188255347 /nfs/dbraw/zinc/25/53/47/188255347.db2.gz OUPSVBQAAUWOKA-UHFFFAOYSA-N 0 1 210.241 -0.945 10 0 BBAEMN O=C(Cn1ccc(=O)cc1)N1CCNCC1 ZINC000031933448 182065911 /nfs/dbraw/zinc/06/59/11/182065911.db2.gz XFBFJRZYQPAXGV-UHFFFAOYSA-N 0 1 221.260 -0.720 10 0 BBAEMN Cc1cccn(CCC(=O)N2CCNCC2)c1=O ZINC000031933939 179352539 /nfs/dbraw/zinc/35/25/39/179352539.db2.gz ZHNZZIRKAWUHQT-UHFFFAOYSA-N 0 1 249.314 -0.021 10 0 BBAEMN Cc1ccn(CCC(=O)N2CCNCC2)c(=O)c1 ZINC000031933941 188465538 /nfs/dbraw/zinc/46/55/38/188465538.db2.gz BCHLYYYZJOSQRV-UHFFFAOYSA-N 0 1 249.314 -0.021 10 0 BBAEMN Cc1cccc(=O)n1CCC(=O)N1CCNCC1 ZINC000031933945 179003184 /nfs/dbraw/zinc/00/31/84/179003184.db2.gz DXDVVLWZLVYBKO-UHFFFAOYSA-N 0 1 249.314 -0.021 10 0 BBAEMN NCC(=O)Nc1ccc(N2CCOCC2)nc1 ZINC000031962906 132268236 /nfs/dbraw/zinc/26/82/36/132268236.db2.gz BBOUZYCCFSSWPI-UHFFFAOYSA-N 0 1 236.275 -0.185 10 0 BBAEMN CC(C)[C@H](NC(=O)[C@@H]1CSC[NH2+]1)C(=O)[O-] ZINC000032024800 188181902 /nfs/dbraw/zinc/18/19/02/188181902.db2.gz QANDRJIFQFLSNX-BQBZGAKWSA-N 0 1 232.305 -0.126 10 0 BBAEMN O=C(NCC[P@@](=O)([O-])O)[C@H]1CCC[NH2+]1 ZINC000033883587 182198160 /nfs/dbraw/zinc/19/81/60/182198160.db2.gz UJWQUEQBTYLGCG-ZCFIWIBFSA-N 0 1 222.181 -0.968 10 0 BBAEMN O=C(NCC[P@@](=O)([O-])O)[C@@H]1CCC[NH2+]1 ZINC000033883588 182197217 /nfs/dbraw/zinc/19/72/17/182197217.db2.gz UJWQUEQBTYLGCG-LURJTMIESA-N 0 1 222.181 -0.968 10 0 BBAEMN NC(=O)c1cc(S(N)(=O)=O)ccc1O ZINC000034260373 181292146 /nfs/dbraw/zinc/29/21/46/181292146.db2.gz PSTJILVDROXSMH-UHFFFAOYSA-N 0 1 216.218 -0.862 10 0 BBAEMN CCOC(=O)c1c(N)[nH]nc1OCCO ZINC000034406539 170289081 /nfs/dbraw/zinc/28/90/81/170289081.db2.gz FCQGHSMTJVCLTO-UHFFFAOYSA-N 0 1 215.209 -0.460 10 0 BBAEMN COC(=O)C[C@@H]1C(=O)NC(=O)c2cccn21 ZINC000034431788 350264009 /nfs/dbraw/zinc/26/40/09/350264009.db2.gz DYPKUMVHMDDLOH-SSDOTTSWSA-N 0 1 222.200 -0.138 10 0 BBAEMN COC(=O)C[C@H]1C(=O)NC(=O)c2cccn21 ZINC000034431789 350264496 /nfs/dbraw/zinc/26/44/96/350264496.db2.gz DYPKUMVHMDDLOH-ZETCQYMHSA-N 0 1 222.200 -0.138 10 0 BBAEMN C[C@@H]1O[C@@H](O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000034614705 385287163 /nfs/dbraw/zinc/28/71/63/385287163.db2.gz KDSJJWJDPYHURS-UNTFVMJOSA-N 0 1 243.181 -0.478 10 0 in-vitro BBAEMN C[C@@H]1O[C@H](O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000034614707 176485364 /nfs/dbraw/zinc/48/53/64/176485364.db2.gz KDSJJWJDPYHURS-OMMKOOBNSA-N 0 1 243.181 -0.478 10 0 in-vitro BBAEMN C[N@H+]1CCc2c(sc(=O)n2CC(=O)[O-])C1 ZINC000034670042 173170435 /nfs/dbraw/zinc/17/04/35/173170435.db2.gz WBCAUDMTQPFNNB-UHFFFAOYSA-N 0 1 228.273 -0.018 10 0 BBAEMN C[N@@H+]1CCc2c(sc(=O)n2CC(=O)[O-])C1 ZINC000034670042 173170433 /nfs/dbraw/zinc/17/04/33/173170433.db2.gz WBCAUDMTQPFNNB-UHFFFAOYSA-N 0 1 228.273 -0.018 10 0 BBAEMN CN(C1CCN(C)CC1)S(N)(=O)=O ZINC000034958965 351363871 /nfs/dbraw/zinc/36/38/71/351363871.db2.gz DJVAWQZTRXBXMI-UHFFFAOYSA-N 0 1 207.299 -0.784 10 0 BBAEMN CN1CCCN(C(=O)c2c[nH]nc2N)CC1 ZINC000034976436 173013330 /nfs/dbraw/zinc/01/33/30/173013330.db2.gz GUTDVVBYQQUTSS-UHFFFAOYSA-N 0 1 223.280 -0.230 10 0 BBAEMN [NH3+]CC[NH+](CCC(=O)[O-])CCC(=O)[O-] ZINC000035024663 181390380 /nfs/dbraw/zinc/39/03/80/181390380.db2.gz SNUCIYVBALVWTO-UHFFFAOYSA-N 0 1 204.226 -0.804 10 0 BBAEMN CC[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000035055803 171236154 /nfs/dbraw/zinc/23/61/54/171236154.db2.gz NAMIWLZUIGEUSE-HTQZYQBOSA-N 0 1 235.305 -0.032 10 0 BBAEMN CNC(=O)[C@H](C)[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000035084067 173301964 /nfs/dbraw/zinc/30/19/64/173301964.db2.gz VDGMJPMIUBGPKV-YUMQZZPRSA-N 0 1 214.265 -0.083 10 0 BBAEMN CNC(=O)[C@@H](C)[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000035084068 173294102 /nfs/dbraw/zinc/29/41/02/173294102.db2.gz VDGMJPMIUBGPKV-SFYZADRCSA-N 0 1 214.265 -0.083 10 0 BBAEMN COCC[NH+]1CCN(CCC(=O)[O-])CC1 ZINC000035126360 174310089 /nfs/dbraw/zinc/31/00/89/174310089.db2.gz SBANXMFHWQGMPG-UHFFFAOYSA-N 0 1 216.281 -0.275 10 0 BBAEMN COCCNC(=O)[C@H](C)NCC(=O)NC1CC1 ZINC000035142817 174326588 /nfs/dbraw/zinc/32/65/88/174326588.db2.gz RYSDTFSZLCKSTB-QMMMGPOBSA-N 0 1 243.307 -0.994 10 0 BBAEMN COCCNC(=O)[C@@H](C)NCC(=O)NC1CC1 ZINC000035142820 174325951 /nfs/dbraw/zinc/32/59/51/174325951.db2.gz RYSDTFSZLCKSTB-MRVPVSSYSA-N 0 1 243.307 -0.994 10 0 BBAEMN COCCNC(=O)[C@H](C)NCC(=O)NC(C)C ZINC000035148324 174326517 /nfs/dbraw/zinc/32/65/17/174326517.db2.gz NJDIHYSTRAOLDJ-VIFPVBQESA-N 0 1 245.323 -0.748 10 0 BBAEMN COCCNC(=O)[C@@H](C)NCC(=O)NC(C)C ZINC000035148325 174325434 /nfs/dbraw/zinc/32/54/34/174325434.db2.gz NJDIHYSTRAOLDJ-SECBINFHSA-N 0 1 245.323 -0.748 10 0 BBAEMN CCCNC(=O)CN[C@@H](C)C(=O)NCCOC ZINC000035148405 169227773 /nfs/dbraw/zinc/22/77/73/169227773.db2.gz KMNFMMSYLMPDEY-VIFPVBQESA-N 0 1 245.323 -0.747 10 0 BBAEMN CCCNC(=O)CN[C@H](C)C(=O)NCCOC ZINC000035148406 169228635 /nfs/dbraw/zinc/22/86/35/169228635.db2.gz KMNFMMSYLMPDEY-SECBINFHSA-N 0 1 245.323 -0.747 10 0 BBAEMN CCNC(=O)CN[C@@H](C)C(=O)NCCCOC ZINC000035207075 170064697 /nfs/dbraw/zinc/06/46/97/170064697.db2.gz GCXKBBHTDZXMSQ-VIFPVBQESA-N 0 1 245.323 -0.747 10 0 BBAEMN CCNC(=O)CN[C@H](C)C(=O)NCCCOC ZINC000035207076 170065728 /nfs/dbraw/zinc/06/57/28/170065728.db2.gz GCXKBBHTDZXMSQ-SECBINFHSA-N 0 1 245.323 -0.747 10 0 BBAEMN CCNC(=O)CN[C@@H]1CCCCNC1=O ZINC000035207659 170066187 /nfs/dbraw/zinc/06/61/87/170066187.db2.gz YBTDFZRDPCNTGK-MRVPVSSYSA-N 0 1 213.281 -0.619 10 0 BBAEMN CCNC(=O)CN[C@H]1CCCCNC1=O ZINC000035207660 170065410 /nfs/dbraw/zinc/06/54/10/170065410.db2.gz YBTDFZRDPCNTGK-QMMMGPOBSA-N 0 1 213.281 -0.619 10 0 BBAEMN CC(C)NC(=O)CN[C@@H]1CCCCNC1=O ZINC000035207667 167058682 /nfs/dbraw/zinc/05/86/82/167058682.db2.gz AATSUYLZMPYMFF-SECBINFHSA-N 0 1 227.308 -0.231 10 0 BBAEMN CC(C)NC(=O)CN[C@H]1CCCCNC1=O ZINC000035207668 167061789 /nfs/dbraw/zinc/06/17/89/167061789.db2.gz AATSUYLZMPYMFF-VIFPVBQESA-N 0 1 227.308 -0.231 10 0 BBAEMN COC(=O)CN1c2ccncc2C[C@H](N)C1=O ZINC000035269805 536473031 /nfs/dbraw/zinc/47/30/31/536473031.db2.gz UJHLCUJJMYESNH-QMMMGPOBSA-N 0 1 235.243 -0.529 10 0 BBAEMN COC(=O)CN1c2ccncc2C[C@@H](N)C1=O ZINC000035269807 536473239 /nfs/dbraw/zinc/47/32/39/536473239.db2.gz UJHLCUJJMYESNH-MRVPVSSYSA-N 0 1 235.243 -0.529 10 0 BBAEMN COC(=O)CN1c2cccnc2C[C@H](N)C1=O ZINC000035269809 536473184 /nfs/dbraw/zinc/47/31/84/536473184.db2.gz YICBFOHDVGFOMG-ZETCQYMHSA-N 0 1 235.243 -0.529 10 0 BBAEMN COC(=O)CN1c2cccnc2C[C@@H](N)C1=O ZINC000035269811 536473409 /nfs/dbraw/zinc/47/34/09/536473409.db2.gz YICBFOHDVGFOMG-SSDOTTSWSA-N 0 1 235.243 -0.529 10 0 BBAEMN NC(=O)CC[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000035297333 181223097 /nfs/dbraw/zinc/22/30/97/181223097.db2.gz FOVZYEVYNCRUAJ-ZETCQYMHSA-N 0 1 200.238 -0.199 10 0 BBAEMN NC(=O)CC[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297335 181222353 /nfs/dbraw/zinc/22/23/53/181222353.db2.gz FOVZYEVYNCRUAJ-SSDOTTSWSA-N 0 1 200.238 -0.199 10 0 BBAEMN CNC(=O)[C@H](C)[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035300416 173301649 /nfs/dbraw/zinc/30/16/49/173301649.db2.gz GSXQXPNVYMKOLY-NKWVEPMBSA-N 0 1 200.238 -0.330 10 0 BBAEMN CNC(=O)[C@@H](C)[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035300420 173294022 /nfs/dbraw/zinc/29/40/22/173294022.db2.gz GSXQXPNVYMKOLY-RNFRBKRXSA-N 0 1 200.238 -0.330 10 0 BBAEMN CC(=O)NCC[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035301243 188285258 /nfs/dbraw/zinc/28/52/58/188285258.db2.gz PJTNHGYBOOVAKW-MRVPVSSYSA-N 0 1 200.238 -0.329 10 0 BBAEMN CC(=O)NCC[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000035301248 187248969 /nfs/dbraw/zinc/24/89/69/187248969.db2.gz PJTNHGYBOOVAKW-QMMMGPOBSA-N 0 1 200.238 -0.329 10 0 BBAEMN CN1CCCN(C(=O)Cn2cc(N)cn2)CC1 ZINC000035321113 173011570 /nfs/dbraw/zinc/01/15/70/173011570.db2.gz BDKMJIXCJUCTIS-UHFFFAOYSA-N 0 1 237.307 -0.371 10 0 BBAEMN C[N@H+]1CCCN(C(=O)NCC(=O)[O-])CC1 ZINC000035321493 173011280 /nfs/dbraw/zinc/01/12/80/173011280.db2.gz QJSAMKJVXHAMNJ-UHFFFAOYSA-N 0 1 215.253 -0.582 10 0 BBAEMN C[NH+]1CCN(C(=O)NCC(=O)[O-])CC1 ZINC000035321503 173069832 /nfs/dbraw/zinc/06/98/32/173069832.db2.gz NNUPBFJNRSSLQI-UHFFFAOYSA-N 0 1 201.226 -0.972 10 0 BBAEMN Nc1ccc(N2CCN(CCO)CC2)cn1 ZINC000035367749 132338295 /nfs/dbraw/zinc/33/82/95/132338295.db2.gz GMIRDNVYYLFXHK-UHFFFAOYSA-N 0 1 222.292 -0.222 10 0 BBAEMN Cc1nn(C)c(C)c1NC(=O)C[NH2+]CC(=O)[O-] ZINC000035385581 180343919 /nfs/dbraw/zinc/34/39/19/180343919.db2.gz JZODXFCDMGRKPO-UHFFFAOYSA-N 0 1 240.263 -0.350 10 0 BBAEMN CN1CCN(CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000035575601 343298331 /nfs/dbraw/zinc/29/83/31/343298331.db2.gz IANGNOJOVMZSTC-UHFFFAOYSA-N 0 1 240.307 -0.478 10 0 BBAEMN CCOCC(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035680964 170340585 /nfs/dbraw/zinc/34/05/85/170340585.db2.gz SLNVJKQJDFZSDN-UHFFFAOYSA-N 0 1 244.291 -0.358 10 0 BBAEMN C[C@@H]1COCCN1C(=O)N1CCNCC1 ZINC000035775192 176333659 /nfs/dbraw/zinc/33/36/59/176333659.db2.gz ARNFVTSOOYBKTE-SECBINFHSA-N 0 1 213.281 -0.268 10 0 BBAEMN C[C@H]1COCCN1C(=O)N1CCNCC1 ZINC000035775195 177290309 /nfs/dbraw/zinc/29/03/09/177290309.db2.gz ARNFVTSOOYBKTE-VIFPVBQESA-N 0 1 213.281 -0.268 10 0 BBAEMN C[C@@H](C(=O)N1CCNCC1)N1CCOC[C@@H]1C ZINC000035776174 177293443 /nfs/dbraw/zinc/29/34/43/177293443.db2.gz XJHWVGOMCYSIGU-QWRGUYRKSA-N 0 1 241.335 -0.473 10 0 BBAEMN C[C@@H]1COCCN1CC(=O)N1CCNCC1 ZINC000035776177 176336385 /nfs/dbraw/zinc/33/63/85/176336385.db2.gz WTOJDJFNFGURKL-SNVBAGLBSA-N 0 1 227.308 -0.861 10 0 BBAEMN C[C@H]1COCCN1CC(=O)N1CCNCC1 ZINC000035776180 177291380 /nfs/dbraw/zinc/29/13/80/177291380.db2.gz WTOJDJFNFGURKL-JTQLQIEISA-N 0 1 227.308 -0.861 10 0 BBAEMN C[C@@H]1COCC[N@H+]1CCn1cc(C(=O)[O-])nn1 ZINC000035777236 176336710 /nfs/dbraw/zinc/33/67/10/176336710.db2.gz FKINHYRMZSYUPB-MRVPVSSYSA-N 0 1 240.263 -0.303 10 0 BBAEMN C[C@@H]1COCC[N@@H+]1CCn1cc(C(=O)[O-])nn1 ZINC000035777236 176336708 /nfs/dbraw/zinc/33/67/08/176336708.db2.gz FKINHYRMZSYUPB-MRVPVSSYSA-N 0 1 240.263 -0.303 10 0 BBAEMN C[C@H]1COCC[N@H+]1CCn1cc(C(=O)[O-])nn1 ZINC000035777239 177292816 /nfs/dbraw/zinc/29/28/16/177292816.db2.gz FKINHYRMZSYUPB-QMMMGPOBSA-N 0 1 240.263 -0.303 10 0 BBAEMN C[C@H]1COCC[N@@H+]1CCn1cc(C(=O)[O-])nn1 ZINC000035777239 177292815 /nfs/dbraw/zinc/29/28/15/177292815.db2.gz FKINHYRMZSYUPB-QMMMGPOBSA-N 0 1 240.263 -0.303 10 0 BBAEMN CCOC(=O)N(C)CC(=O)N1CCNCC1 ZINC000036287826 170238044 /nfs/dbraw/zinc/23/80/44/170238044.db2.gz BBQKAQHHSJRFAZ-UHFFFAOYSA-N 0 1 229.280 -0.494 10 0 BBAEMN C[C@@H](N)C(=O)NC1CCS(=O)(=O)CC1 ZINC000036331847 343315826 /nfs/dbraw/zinc/31/58/26/343315826.db2.gz RXENVTWPRISWFA-ZCFIWIBFSA-N 0 1 220.294 -0.973 10 0 BBAEMN CCC[C@@H]1C[N@@H+](CC(=O)[O-])C[C@H](O)[C@H]1O ZINC000036460092 169421502 /nfs/dbraw/zinc/42/15/02/169421502.db2.gz RRZRFLJAGRLBRS-WEDXCCLWSA-N 0 1 217.265 -0.475 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000036662978 343322167 /nfs/dbraw/zinc/32/21/67/343322167.db2.gz JXCQPSASGHUOGR-BQBZGAKWSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000036662979 347429399 /nfs/dbraw/zinc/42/93/99/347429399.db2.gz JXCQPSASGHUOGR-RQJHMYQMSA-N 0 1 200.238 -0.343 10 0 BBAEMN O=c1[nH]c(SCCO)nc2n[nH]cc21 ZINC000036673816 383907707 /nfs/dbraw/zinc/90/77/07/383907707.db2.gz IDUBSVOJICPTCB-UHFFFAOYSA-N 0 1 212.234 -0.269 10 0 BBAEMN CN(CC(=O)[O-])C(=O)N1CCC[N@@H+](C)CC1 ZINC000036724161 173012518 /nfs/dbraw/zinc/01/25/18/173012518.db2.gz ZHKDCTNFYUWNEY-UHFFFAOYSA-N 0 1 229.280 -0.240 10 0 BBAEMN CN(CC(=O)[O-])C(=O)N1CC[NH+](C)CC1 ZINC000036724214 173070154 /nfs/dbraw/zinc/07/01/54/173070154.db2.gz MCCXLMWMZSZTAF-UHFFFAOYSA-N 0 1 215.253 -0.630 10 0 BBAEMN Cc1n[nH]c(C)c1[N-]S(=O)(=O)CC[NH3+] ZINC000036736485 385468184 /nfs/dbraw/zinc/46/81/84/385468184.db2.gz HUQNAAVVWJNUCD-UHFFFAOYSA-N 0 1 218.282 -0.273 10 0 BBAEMN NC(=O)CCNCc1cc(C(N)=O)ccc1F ZINC000036747319 181225437 /nfs/dbraw/zinc/22/54/37/181225437.db2.gz FUZKVPOTNJFKCJ-UHFFFAOYSA-N 0 1 239.250 -0.110 10 0 BBAEMN NC(=O)CCNCc1ccc(C(N)=O)cc1F ZINC000036747320 181225357 /nfs/dbraw/zinc/22/53/57/181225357.db2.gz ZIQVFMOZNWLXGI-UHFFFAOYSA-N 0 1 239.250 -0.110 10 0 BBAEMN NC(=O)CCNc1ncnc2[nH]cnc21 ZINC000036747527 181226469 /nfs/dbraw/zinc/22/64/69/181226469.db2.gz ZJJWKFCPOIBNHM-UHFFFAOYSA-N 0 1 206.209 -0.360 10 0 BBAEMN NC(=O)CNCc1ccc2c(c1)OCO2 ZINC000036804322 181236044 /nfs/dbraw/zinc/23/60/44/181236044.db2.gz GAHIBRMPVXIPIX-UHFFFAOYSA-N 0 1 208.217 -0.010 10 0 BBAEMN CN(C(=O)C(=O)N1CCNCC1)c1ccccn1 ZINC000036904350 172293458 /nfs/dbraw/zinc/29/34/58/172293458.db2.gz RCHRJBPAMXNXTL-UHFFFAOYSA-N 0 1 248.286 -0.524 10 0 BBAEMN CCC[C@@H](C)NC(=O)C(=O)N1CCNCC1 ZINC000036904361 169367107 /nfs/dbraw/zinc/36/71/07/169367107.db2.gz OOJLRDSTGMFEFC-SECBINFHSA-N 0 1 227.308 -0.277 10 0 BBAEMN CC(C)[C@@H](C)NC(=O)C(=O)N1CCNCC1 ZINC000036904397 167370642 /nfs/dbraw/zinc/37/06/42/167370642.db2.gz KDHGGZMEEJXMOK-SECBINFHSA-N 0 1 227.308 -0.421 10 0 BBAEMN O=C(NCc1cccnc1)C(=O)N1CCNCC1 ZINC000036904404 182259635 /nfs/dbraw/zinc/25/96/35/182259635.db2.gz NFEXIUQBAAUKNS-UHFFFAOYSA-N 0 1 248.286 -0.870 10 0 BBAEMN CCC(C)(C)NC(=O)C(=O)N1CCNCC1 ZINC000036904414 168287803 /nfs/dbraw/zinc/28/78/03/168287803.db2.gz XWMYZNYGSJPQOL-UHFFFAOYSA-N 0 1 227.308 -0.277 10 0 BBAEMN O=C(Nc1ccccn1)C(=O)N1CCNCC1 ZINC000036904434 182380522 /nfs/dbraw/zinc/38/05/22/182380522.db2.gz DQPBOWJNYDQGKE-UHFFFAOYSA-N 0 1 234.259 -0.548 10 0 BBAEMN O=C(NCc1ccccn1)C(=O)N1CCNCC1 ZINC000036904483 182258334 /nfs/dbraw/zinc/25/83/34/182258334.db2.gz TVAZJHSROODZDZ-UHFFFAOYSA-N 0 1 248.286 -0.870 10 0 BBAEMN Cc1cccnc1NC(=O)C(=O)N1CCNCC1 ZINC000036904491 179388444 /nfs/dbraw/zinc/38/84/44/179388444.db2.gz RWPOMTWPURUNFH-UHFFFAOYSA-N 0 1 248.286 -0.240 10 0 BBAEMN CNC(=O)[C@H](CC(C)C)NC(=O)CN ZINC000037000369 173304879 /nfs/dbraw/zinc/30/48/79/173304879.db2.gz ONLJVGMZEMMBAI-ZETCQYMHSA-N 0 1 201.270 -0.778 10 0 BBAEMN CNC(=O)[C@@H](CC(C)C)NC(=O)CN ZINC000037000370 173296401 /nfs/dbraw/zinc/29/64/01/173296401.db2.gz ONLJVGMZEMMBAI-SSDOTTSWSA-N 0 1 201.270 -0.778 10 0 BBAEMN NCC(=O)Nc1ccccc1CC(N)=O ZINC000037003080 181355606 /nfs/dbraw/zinc/35/56/06/181355606.db2.gz XZVWIJGTLIOUQZ-UHFFFAOYSA-N 0 1 207.233 -0.388 10 0 BBAEMN NCC(=O)Nc1cc(C(N)=O)c(F)cc1F ZINC000037007022 181355244 /nfs/dbraw/zinc/35/52/44/181355244.db2.gz YXJLBENVLAYAMQ-UHFFFAOYSA-N 0 1 229.186 -0.039 10 0 BBAEMN NCC(=O)Nc1cccc(-n2cnnn2)c1 ZINC000037016280 181355445 /nfs/dbraw/zinc/35/54/45/181355445.db2.gz UTEIQEOESMZEKI-UHFFFAOYSA-N 0 1 218.220 -0.441 10 0 BBAEMN NCC(=O)Nc1ccc(-n2cncn2)nc1 ZINC000037020439 181354894 /nfs/dbraw/zinc/35/48/94/181354894.db2.gz CXVLXDFHLHQVJX-UHFFFAOYSA-N 0 1 218.220 -0.441 10 0 BBAEMN Cc1c(NC(=O)CN)cccc1C(N)=O ZINC000037023613 177616091 /nfs/dbraw/zinc/61/60/91/177616091.db2.gz IOPDKZBVXAYXQU-UHFFFAOYSA-N 0 1 207.233 -0.009 10 0 BBAEMN NCC(=O)Nc1cc(C(N)=O)ccc1F ZINC000037025527 181355177 /nfs/dbraw/zinc/35/51/77/181355177.db2.gz MHDMWJQZGZQZOW-UHFFFAOYSA-N 0 1 211.196 -0.178 10 0 BBAEMN NCC(=O)Nc1ccccc1-n1cnnn1 ZINC000037025872 181355429 /nfs/dbraw/zinc/35/54/29/181355429.db2.gz ZMUNNKXIAUSSRZ-UHFFFAOYSA-N 0 1 218.220 -0.441 10 0 BBAEMN NCC(=O)Nc1ccc(F)c(C(N)=O)c1 ZINC000037026613 181355068 /nfs/dbraw/zinc/35/50/68/181355068.db2.gz PWMRZIANRNMVHZ-UHFFFAOYSA-N 0 1 211.196 -0.178 10 0 BBAEMN CNC(=O)Cc1ccc(NC(=O)CN)cc1 ZINC000037027962 173283683 /nfs/dbraw/zinc/28/36/83/173283683.db2.gz USNVMIUEWFBGDU-UHFFFAOYSA-N 0 1 221.260 -0.128 10 0 BBAEMN NCC(=O)Nc1ccc(CC(N)=O)cc1 ZINC000037032629 181355926 /nfs/dbraw/zinc/35/59/26/181355926.db2.gz NDHIOYODLAUEBH-UHFFFAOYSA-N 0 1 207.233 -0.388 10 0 BBAEMN NCC(=O)Nc1cccc(NS(N)(=O)=O)c1 ZINC000037040154 181355856 /nfs/dbraw/zinc/35/58/56/181355856.db2.gz CDCUUAOBXLRKGM-UHFFFAOYSA-N 0 1 244.276 -0.801 10 0 BBAEMN NCC(=O)Nc1ccc(CS(N)(=O)=O)cc1 ZINC000037041404 181355394 /nfs/dbraw/zinc/35/53/94/181355394.db2.gz XUILSTSDENYJNE-UHFFFAOYSA-N 0 1 243.288 -0.628 10 0 BBAEMN COc1ccc(C(N)=O)cc1NC(=O)CN ZINC000037046489 175070226 /nfs/dbraw/zinc/07/02/26/175070226.db2.gz KUFDSEVMNTTZPW-UHFFFAOYSA-N 0 1 223.232 -0.309 10 0 BBAEMN CN1CCN(CCn2cc(N)ccc2=O)CC1 ZINC000037065079 173082590 /nfs/dbraw/zinc/08/25/90/173082590.db2.gz IRPLJCNJCIDLOX-UHFFFAOYSA-N 0 1 236.319 -0.322 10 0 BBAEMN CN(C(=O)C(=O)N1CCNCC1)C1CC1 ZINC000037081464 172293826 /nfs/dbraw/zinc/29/38/26/172293826.db2.gz XPMSTNZLJGEUDV-UHFFFAOYSA-N 0 1 211.265 -0.961 10 0 BBAEMN CCCN(C)C(=O)C(=O)N1CCNCC1 ZINC000037098797 169048872 /nfs/dbraw/zinc/04/88/72/169048872.db2.gz QRCYMBZPHBYIAW-UHFFFAOYSA-N 0 1 213.281 -0.713 10 0 BBAEMN CNC(=O)CN[C@@H](C)C(=O)N1CCCCC1 ZINC000037207072 173277751 /nfs/dbraw/zinc/27/77/51/173277751.db2.gz FJBWGOFXHCDSSL-VIFPVBQESA-N 0 1 227.308 -0.277 10 0 BBAEMN CNC(=O)CN[C@H](C)C(=O)N1CCCCC1 ZINC000037207073 173278154 /nfs/dbraw/zinc/27/81/54/173278154.db2.gz FJBWGOFXHCDSSL-SECBINFHSA-N 0 1 227.308 -0.277 10 0 BBAEMN CNC(=O)CN[C@@H](C)C(=O)N1CCCC1 ZINC000037207074 173277513 /nfs/dbraw/zinc/27/75/13/173277513.db2.gz AZLNQXQTVHCLTQ-QMMMGPOBSA-N 0 1 213.281 -0.667 10 0 BBAEMN CNC(=O)CN[C@H](C)C(=O)N1CCCC1 ZINC000037207075 173278065 /nfs/dbraw/zinc/27/80/65/173278065.db2.gz AZLNQXQTVHCLTQ-MRVPVSSYSA-N 0 1 213.281 -0.667 10 0 BBAEMN CNC(=O)CNCC(=O)N1CCCCCC1 ZINC000037207659 173277194 /nfs/dbraw/zinc/27/71/94/173277194.db2.gz MKLJLMZCDBSDDT-UHFFFAOYSA-N 0 1 227.308 -0.275 10 0 BBAEMN CNC(=O)CNCC(=O)N1CCCCC1 ZINC000037207664 173277136 /nfs/dbraw/zinc/27/71/36/173277136.db2.gz QASSBQDDSRLQTO-UHFFFAOYSA-N 0 1 213.281 -0.666 10 0 BBAEMN CN(C)C(=O)CNCC(=O)N1CCCC1 ZINC000037207938 172370196 /nfs/dbraw/zinc/37/01/96/172370196.db2.gz CKKBJATVQMMLMG-UHFFFAOYSA-N 0 1 213.281 -0.713 10 0 BBAEMN CN(C)C(=O)CNCC(=O)N1CCCCC1 ZINC000037207944 172369527 /nfs/dbraw/zinc/36/95/27/172369527.db2.gz YAKOCDJMPHLSQN-UHFFFAOYSA-N 0 1 227.308 -0.323 10 0 BBAEMN CNC(=O)CNc1cc(C(=O)[O-])cc[nH+]1 ZINC000037208094 173278505 /nfs/dbraw/zinc/27/85/05/173278505.db2.gz HMSGRGMFXGIMRL-UHFFFAOYSA-N 0 1 209.205 -0.062 10 0 BBAEMN CN(C)C(=O)CN[C@@H]1CCCCNC1=O ZINC000037208227 172369739 /nfs/dbraw/zinc/36/97/39/172369739.db2.gz GNTKELZWXVLBNW-MRVPVSSYSA-N 0 1 213.281 -0.667 10 0 BBAEMN CN(C)C(=O)CN[C@H]1CCCCNC1=O ZINC000037208228 172371803 /nfs/dbraw/zinc/37/18/03/172371803.db2.gz GNTKELZWXVLBNW-QMMMGPOBSA-N 0 1 213.281 -0.667 10 0 BBAEMN CNC(=O)CNCc1cccc(C(N)=O)c1 ZINC000037224919 173277449 /nfs/dbraw/zinc/27/74/49/173277449.db2.gz WEPFPSVXLPEXFE-UHFFFAOYSA-N 0 1 221.260 -0.379 10 0 BBAEMN CN(C)C(=O)CNCc1ccccc1C(N)=O ZINC000037225496 172370504 /nfs/dbraw/zinc/37/05/04/172370504.db2.gz KAMHXWATBDDABR-UHFFFAOYSA-N 0 1 235.287 -0.037 10 0 BBAEMN CN(CC(N)=O)C(=O)[C@H](N)Cc1ccccc1 ZINC000037269106 172634684 /nfs/dbraw/zinc/63/46/84/172634684.db2.gz HEYFUQVXVRMSFK-SNVBAGLBSA-N 0 1 235.287 -0.500 10 0 BBAEMN CC[C@H](C(=O)[O-])[N@H+]1CCC[C@@H]1C(N)=O ZINC000037374411 171236242 /nfs/dbraw/zinc/23/62/42/171236242.db2.gz GIWVRERNONVJNM-RNFRBKRXSA-N 0 1 200.238 -0.201 10 0 BBAEMN O=C(NCCO)[C@H]1Cc2ccccc2CN1 ZINC000037468745 182191848 /nfs/dbraw/zinc/19/18/48/182191848.db2.gz ZRNJCJQPLGKEGT-LLVKDONJSA-N 0 1 220.272 -0.191 10 0 BBAEMN O=C(NCCO)[C@@H]1Cc2ccccc2CN1 ZINC000037468747 182191447 /nfs/dbraw/zinc/19/14/47/182191447.db2.gz ZRNJCJQPLGKEGT-NSHDSACASA-N 0 1 220.272 -0.191 10 0 BBAEMN NCC(=O)NCC(=O)Nc1nccs1 ZINC000037481572 181352255 /nfs/dbraw/zinc/35/22/55/181352255.db2.gz RAAUWPQEYDTABQ-UHFFFAOYSA-N 0 1 214.250 -0.844 10 0 BBAEMN NCC(=O)NCC(=O)Nc1cccnc1 ZINC000037481666 181351724 /nfs/dbraw/zinc/35/17/24/181351724.db2.gz UFUATYHYTNMBLJ-UHFFFAOYSA-N 0 1 208.221 -0.905 10 0 BBAEMN NCC(=O)NCC(=O)Nc1ccccc1F ZINC000037481767 181351281 /nfs/dbraw/zinc/35/12/81/181351281.db2.gz VYMAVOHGBHCKME-UHFFFAOYSA-N 0 1 225.223 -0.161 10 0 BBAEMN CC(C)[C@@H](C)NC(=O)CNC(=O)CN ZINC000037481899 167373142 /nfs/dbraw/zinc/37/31/42/167373142.db2.gz RBDZQPHIDYODFR-SSDOTTSWSA-N 0 1 201.270 -0.778 10 0 BBAEMN CC(C)[C@H](C)NC(=O)CNC(=O)CN ZINC000037481900 188107063 /nfs/dbraw/zinc/10/70/63/188107063.db2.gz RBDZQPHIDYODFR-ZETCQYMHSA-N 0 1 201.270 -0.778 10 0 BBAEMN NCC(=O)NCC(=O)Nc1cccnc1Cl ZINC000037482338 181352488 /nfs/dbraw/zinc/35/24/88/181352488.db2.gz WFOOYTWTJFRHOT-UHFFFAOYSA-N 0 1 242.666 -0.252 10 0 BBAEMN NCC(=O)NCC(=O)Nc1ccc(O)cc1 ZINC000037482348 181352633 /nfs/dbraw/zinc/35/26/33/181352633.db2.gz GJFSCVPVQYRFAX-UHFFFAOYSA-N 0 1 223.232 -0.594 10 0 BBAEMN CC[N@H+]1CC[C@H](CNC(=O)C(=O)[O-])C1 ZINC000037484479 170015089 /nfs/dbraw/zinc/01/50/89/170015089.db2.gz USCLDNCUFOWDTN-SSDOTTSWSA-N 0 1 200.238 -0.471 10 0 BBAEMN CC[N@H+]1CC[C@@H](CNC(=O)C(=O)[O-])C1 ZINC000037484480 170006564 /nfs/dbraw/zinc/00/65/64/170006564.db2.gz USCLDNCUFOWDTN-ZETCQYMHSA-N 0 1 200.238 -0.471 10 0 BBAEMN C[N@H+]1CC[C@H](CN2C[C@H](C(=O)[O-])CC2=O)C1 ZINC000037484525 173145615 /nfs/dbraw/zinc/14/56/15/173145615.db2.gz MLAIFWBRFHSTMP-DTWKUNHWSA-N 0 1 226.276 -0.129 10 0 BBAEMN C[N@H+]1CC[C@@H](CN2C[C@H](C(=O)[O-])CC2=O)C1 ZINC000037484526 173113309 /nfs/dbraw/zinc/11/33/09/173113309.db2.gz MLAIFWBRFHSTMP-RKDXNWHRSA-N 0 1 226.276 -0.129 10 0 BBAEMN C[N@H+]1CC[C@H](CNC(=O)/C=C/C(=O)[O-])C1 ZINC000037484676 173145045 /nfs/dbraw/zinc/14/50/45/173145045.db2.gz QWIPMOVJEHUKJI-UFUPEUMYSA-N 0 1 212.249 -0.305 10 0 BBAEMN C[N@H+]1CC[C@@H](CNC(=O)/C=C/C(=O)[O-])C1 ZINC000037484677 173112747 /nfs/dbraw/zinc/11/27/47/173112747.db2.gz QWIPMOVJEHUKJI-SGJFDWMWSA-N 0 1 212.249 -0.305 10 0 BBAEMN CN(CC(=O)[O-])C(=O)NC[C@H]1CC[N@@H+](C)C1 ZINC000037485136 173145564 /nfs/dbraw/zinc/14/55/64/173145564.db2.gz HRVDVSIISKMJRO-MRVPVSSYSA-N 0 1 229.280 -0.336 10 0 BBAEMN CN(CC(=O)[O-])C(=O)NC[C@@H]1CC[N@@H+](C)C1 ZINC000037485137 173114566 /nfs/dbraw/zinc/11/45/66/173114566.db2.gz HRVDVSIISKMJRO-QMMMGPOBSA-N 0 1 229.280 -0.336 10 0 BBAEMN C[N@H+]1CC[C@H](CNC(=O)NCC(=O)[O-])C1 ZINC000037485199 173145725 /nfs/dbraw/zinc/14/57/25/173145725.db2.gz SMVPGKXZOMBKEX-SSDOTTSWSA-N 0 1 215.253 -0.678 10 0 BBAEMN C[N@H+]1CC[C@@H](CNC(=O)NCC(=O)[O-])C1 ZINC000037485200 173116274 /nfs/dbraw/zinc/11/62/74/173116274.db2.gz SMVPGKXZOMBKEX-ZETCQYMHSA-N 0 1 215.253 -0.678 10 0 BBAEMN COCCNC(=O)C[N@@H+](CCC(=O)[O-])C1CC1 ZINC000037593611 174320522 /nfs/dbraw/zinc/32/05/22/174320522.db2.gz LIGHTCQGKFFUMO-UHFFFAOYSA-N 0 1 244.291 -0.312 10 0 BBAEMN CC(C)[N@@H+](CCC(=O)[O-])[C@@H](C)C(=O)NC(N)=O ZINC000037595913 188113904 /nfs/dbraw/zinc/11/39/04/188113904.db2.gz XXEGCIWXWFUVLV-ZETCQYMHSA-N 0 1 245.279 -0.245 10 0 BBAEMN CC[C@H](C)[N@@H+](CC(=O)[O-])[C@@H](C)C(=O)NC(N)=O ZINC000037598572 171310726 /nfs/dbraw/zinc/31/07/26/171310726.db2.gz WFSZNGPAQOWLCA-BQBZGAKWSA-N 0 1 245.279 -0.245 10 0 BBAEMN CC[C@H](C)[N@@H+](CC(=O)[O-])CC(=O)NC(=O)NC ZINC000037598893 171311243 /nfs/dbraw/zinc/31/12/43/171311243.db2.gz WKQBMDKEFMBLJV-ZETCQYMHSA-N 0 1 245.279 -0.373 10 0 BBAEMN CC[C@H](C)[N@H+](CC(=O)[O-])CC(=O)NC(=O)NC ZINC000037598893 171311241 /nfs/dbraw/zinc/31/12/41/171311241.db2.gz WKQBMDKEFMBLJV-ZETCQYMHSA-N 0 1 245.279 -0.373 10 0 BBAEMN CC[C@H](C)[N@@H+](CCC(=O)NC(N)=O)CC(=O)[O-] ZINC000037599243 171312464 /nfs/dbraw/zinc/31/24/64/171312464.db2.gz FMTUKNWNCDUINM-ZETCQYMHSA-N 0 1 245.279 -0.244 10 0 BBAEMN NCC(=O)NCC(=O)Nc1cc(F)ccc1F ZINC000037622912 181352010 /nfs/dbraw/zinc/35/20/10/181352010.db2.gz ZDFVFDXOVZARAI-UHFFFAOYSA-N 0 1 243.213 -0.022 10 0 BBAEMN NCC(=O)NCC(=O)Nc1ccc(F)cc1F ZINC000037623171 181352419 /nfs/dbraw/zinc/35/24/19/181352419.db2.gz OPFBFKRTUZALTL-UHFFFAOYSA-N 0 1 243.213 -0.022 10 0 BBAEMN NCC(=O)NCC(=O)Nc1cc(F)cc(F)c1 ZINC000037623217 181351425 /nfs/dbraw/zinc/35/14/25/181351425.db2.gz FGGKIUHXCPTNMZ-UHFFFAOYSA-N 0 1 243.213 -0.022 10 0 BBAEMN NCC(=O)NCC(=O)Nc1cccc(CO)c1 ZINC000037628859 181352460 /nfs/dbraw/zinc/35/24/60/181352460.db2.gz LSRDEGQVAAZXID-UHFFFAOYSA-N 0 1 237.259 -0.808 10 0 BBAEMN NCC(=O)NCC(=O)Nc1ccc2n[nH]cc2c1 ZINC000037655194 181352111 /nfs/dbraw/zinc/35/21/11/181352111.db2.gz DQUBIOTVWBMTLK-UHFFFAOYSA-N 0 1 247.258 -0.424 10 0 BBAEMN Cc1cccc(=O)n1CC(=O)N1CCNCC1 ZINC000037670318 179003245 /nfs/dbraw/zinc/00/32/45/179003245.db2.gz HATCUUGJSXIMON-UHFFFAOYSA-N 0 1 235.287 -0.411 10 0 BBAEMN Cc1cc(C)nc(NCC(=O)N2CCNCC2)n1 ZINC000037716355 358092590 /nfs/dbraw/zinc/09/25/90/358092590.db2.gz NOTOOQCVEUYNMF-UHFFFAOYSA-N 0 1 249.318 -0.063 10 0 BBAEMN Cc1cnc(C)c(NCC(=O)N2CCNCC2)n1 ZINC000037716356 358092655 /nfs/dbraw/zinc/09/26/55/358092655.db2.gz BQUHQUSHTVWXOO-UHFFFAOYSA-N 0 1 249.318 -0.063 10 0 BBAEMN COCCCOCC(=O)N1CCNCC1 ZINC000037747397 174252643 /nfs/dbraw/zinc/25/26/43/174252643.db2.gz XIQRWLYNBOAYAB-UHFFFAOYSA-N 0 1 216.281 -0.529 10 0 BBAEMN CCN(CC)C(=O)CCN[C@H]1CC(=O)NC1=O ZINC000037752963 169746367 /nfs/dbraw/zinc/74/63/67/169746367.db2.gz RCLDPGYBPFOMDM-QMMMGPOBSA-N 0 1 241.291 -0.750 10 0 BBAEMN COCCC[NH+]1CCN(CC(=O)[O-])CC1 ZINC000037754164 174229989 /nfs/dbraw/zinc/22/99/89/174229989.db2.gz KIGZXLGJHXSYIR-UHFFFAOYSA-N 0 1 216.281 -0.275 10 0 BBAEMN Cc1cc(NCC(=O)NCC(=O)[O-])nc(C)[nH+]1 ZINC000037756720 178155366 /nfs/dbraw/zinc/15/53/66/178155366.db2.gz QRUNBSQNZVCZJK-UHFFFAOYSA-N 0 1 238.247 -0.294 10 0 BBAEMN C[N@H+]1CC[C@H](C(=O)N2CSC[C@@H]2C(=O)[O-])C1 ZINC000037758517 173141615 /nfs/dbraw/zinc/14/16/15/173141615.db2.gz JIDHHTSWJRSWDR-JGVFFNPUSA-N 0 1 244.316 -0.076 10 0 BBAEMN C[N@H+]1CC[C@@H](C(=O)N2CSC[C@@H]2C(=O)[O-])C1 ZINC000037758518 173109499 /nfs/dbraw/zinc/10/94/99/173109499.db2.gz JIDHHTSWJRSWDR-HTQZYQBOSA-N 0 1 244.316 -0.076 10 0 BBAEMN C[C@H](CC(=O)[O-])NC(=O)[C@H]1CC[N@@H+](C)C1 ZINC000037758552 176602278 /nfs/dbraw/zinc/60/22/78/176602278.db2.gz APSORMZJEUGBRD-SFYZADRCSA-N 0 1 214.265 -0.083 10 0 BBAEMN NCC(=O)Nc1cc(-n2cnnn2)ccc1F ZINC000037765868 181356120 /nfs/dbraw/zinc/35/61/20/181356120.db2.gz FPFDFCGBVJHXEM-UHFFFAOYSA-N 0 1 236.210 -0.301 10 0 BBAEMN NCC(=O)NCC(=O)Nc1cccc2n[nH]cc21 ZINC000037769622 181352293 /nfs/dbraw/zinc/35/22/93/181352293.db2.gz YFWDAGUWNUOMBN-UHFFFAOYSA-N 0 1 247.258 -0.424 10 0 BBAEMN CC(=O)CC(=O)N(CCO)C1CCN(C)CC1 ZINC000037839525 187260957 /nfs/dbraw/zinc/26/09/57/187260957.db2.gz UYDLNCUEOUOJLK-UHFFFAOYSA-N 0 1 242.319 -0.119 10 0 BBAEMN CCCNC(=O)C[N@@H+](C)CCC(=O)[O-] ZINC000037855522 169218509 /nfs/dbraw/zinc/21/85/09/169218509.db2.gz VHUTXGXGSZOBCY-UHFFFAOYSA-N 0 1 202.254 -0.081 10 0 BBAEMN COCCNC(=O)C[N@@H+](C)CCC(=O)[O-] ZINC000037855524 174320886 /nfs/dbraw/zinc/32/08/86/174320886.db2.gz JMFCTDPCAOOXPR-UHFFFAOYSA-N 0 1 218.253 -0.845 10 0 BBAEMN NC(=O)[C@@H](N)c1ccc2c(c1)OCCO2 ZINC000037870594 181264917 /nfs/dbraw/zinc/26/49/17/181264917.db2.gz LQSMLOJMURMSHY-VIFPVBQESA-N 0 1 208.217 -0.057 10 0 BBAEMN NC(=O)[C@H](N)c1ccc2c(c1)OCCO2 ZINC000037870595 181276786 /nfs/dbraw/zinc/27/67/86/181276786.db2.gz LQSMLOJMURMSHY-SECBINFHSA-N 0 1 208.217 -0.057 10 0 BBAEMN Cc1n[nH]cc1CN[C@@H]1CCS(=O)(=O)C1 ZINC000037878770 187253694 /nfs/dbraw/zinc/25/36/94/187253694.db2.gz WDUCNQUQFXPXJJ-SECBINFHSA-N 0 1 229.305 -0.005 10 0 BBAEMN Cc1n[nH]cc1CN[C@H]1CCS(=O)(=O)C1 ZINC000037878771 179858135 /nfs/dbraw/zinc/85/81/35/179858135.db2.gz WDUCNQUQFXPXJJ-VIFPVBQESA-N 0 1 229.305 -0.005 10 0 BBAEMN C[C@@H]1CCCN1C(=O)[C@H](N)CCS(C)(=O)=O ZINC000037912020 176106004 /nfs/dbraw/zinc/10/60/04/176106004.db2.gz CJVIRJKFBSEKJR-RKDXNWHRSA-N 0 1 248.348 -0.241 10 0 BBAEMN C[C@H]1CCCN1C(=O)[C@H](N)CCS(C)(=O)=O ZINC000037912021 177107196 /nfs/dbraw/zinc/10/71/96/177107196.db2.gz CJVIRJKFBSEKJR-DTWKUNHWSA-N 0 1 248.348 -0.241 10 0 BBAEMN C[C@@H]1CCCN1C(=O)[C@@H](N)CCS(C)(=O)=O ZINC000037912022 176106260 /nfs/dbraw/zinc/10/62/60/176106260.db2.gz CJVIRJKFBSEKJR-BDAKNGLRSA-N 0 1 248.348 -0.241 10 0 BBAEMN C[C@H]1CCCN1C(=O)[C@@H](N)CCS(C)(=O)=O ZINC000037912023 177107063 /nfs/dbraw/zinc/10/70/63/177107063.db2.gz CJVIRJKFBSEKJR-IUCAKERBSA-N 0 1 248.348 -0.241 10 0 BBAEMN CCCN1C(=O)C[C@@H](NCc2nnc[nH]2)C1=O ZINC000037919942 169184266 /nfs/dbraw/zinc/18/42/66/169184266.db2.gz JPJAFQWEQNAVDK-SSDOTTSWSA-N 0 1 237.263 -0.568 10 0 BBAEMN CC(C)N1C(=O)C[C@@H](NCc2nnc[nH]2)C1=O ZINC000037919943 188114829 /nfs/dbraw/zinc/11/48/29/188114829.db2.gz SBTOUHYULSAGRV-SSDOTTSWSA-N 0 1 237.263 -0.570 10 0 BBAEMN NC(=O)c1cc(NCc2nnc[nH]2)ccn1 ZINC000037920003 181291174 /nfs/dbraw/zinc/29/11/74/181291174.db2.gz MXSUDZDFNPWGPJ-UHFFFAOYSA-N 0 1 218.220 -0.089 10 0 BBAEMN O=C(NCc1nnc[nH]1)[C@@H]1CSCN1 ZINC000037920012 182275540 /nfs/dbraw/zinc/27/55/40/182275540.db2.gz IJHHLJCZIDHWOJ-YFKPBYRVSA-N 0 1 213.266 -0.917 10 0 BBAEMN O=C(NCc1nnc[nH]1)[C@H]1CSCN1 ZINC000037920013 182275292 /nfs/dbraw/zinc/27/52/92/182275292.db2.gz IJHHLJCZIDHWOJ-RXMQYKEDSA-N 0 1 213.266 -0.917 10 0 BBAEMN O=C(NCc1nnc[n-]1)[C@@H]1CCCC[NH2+]1 ZINC000037920023 182272639 /nfs/dbraw/zinc/27/26/39/182272639.db2.gz QHZQGOJUKOTSCQ-ZETCQYMHSA-N 0 1 209.253 -0.437 10 0 BBAEMN O=C(NCc1nnc[n-]1)[C@H]1CCCC[NH2+]1 ZINC000037920024 182271360 /nfs/dbraw/zinc/27/13/60/182271360.db2.gz QHZQGOJUKOTSCQ-SSDOTTSWSA-N 0 1 209.253 -0.437 10 0 BBAEMN NC(=O)c1cccnc1NCc1nnc[nH]1 ZINC000037920116 181307476 /nfs/dbraw/zinc/30/74/76/181307476.db2.gz XPILHDFCDAEDNH-UHFFFAOYSA-N 0 1 218.220 -0.089 10 0 BBAEMN CC(=O)N[C@H](C(=O)NCc1nnc[nH]1)C(C)C ZINC000037920591 188289051 /nfs/dbraw/zinc/28/90/51/188289051.db2.gz ZMGWSNNLCXMDSF-VIFPVBQESA-N 0 1 239.279 -0.418 10 0 BBAEMN CC(=O)N[C@@H](C(=O)NCc1nnc[nH]1)C(C)C ZINC000037920592 188289526 /nfs/dbraw/zinc/28/95/26/188289526.db2.gz ZMGWSNNLCXMDSF-SECBINFHSA-N 0 1 239.279 -0.418 10 0 BBAEMN CC(C)[C@H](NC(N)=O)C(=O)NCc1nnc[nH]1 ZINC000037920852 188289582 /nfs/dbraw/zinc/28/95/82/188289582.db2.gz BUEILCRFSIHZHT-ZETCQYMHSA-N 0 1 240.267 -0.886 10 0 BBAEMN NC(=O)c1ccc(C(=O)NCc2nnc[nH]2)cc1 ZINC000037920901 181294766 /nfs/dbraw/zinc/29/47/66/181294766.db2.gz UQDZWEJXWBVFIH-UHFFFAOYSA-N 0 1 245.242 -0.166 10 0 BBAEMN O=C(NCc1nnc[nH]1)c1cnns1 ZINC000037921080 350290489 /nfs/dbraw/zinc/29/04/89/350290489.db2.gz UISWAIDSBKWXSN-UHFFFAOYSA-N 0 1 210.222 -0.414 10 0 BBAEMN COCCCNC(=O)[C@H](C)[N@@H+](C)CCC(=O)[O-] ZINC000037933161 174243764 /nfs/dbraw/zinc/24/37/64/174243764.db2.gz QQHYGISONQAENF-VIFPVBQESA-N 0 1 246.307 -0.066 10 0 BBAEMN COCCCNC(=O)[C@@H](C)[N@@H+](C)CCC(=O)[O-] ZINC000037933162 174242386 /nfs/dbraw/zinc/24/23/86/174242386.db2.gz QQHYGISONQAENF-SECBINFHSA-N 0 1 246.307 -0.066 10 0 BBAEMN O=C([O-])[C@]1(N2CC[NH2+]CC2)CCSC1 ZINC000037963231 350294053 /nfs/dbraw/zinc/29/40/53/350294053.db2.gz IWJHFJNYOQXEQB-VIFPVBQESA-N 0 1 216.306 -0.148 10 0 BBAEMN O=C([O-])[C@@]1(N2CC[NH2+]CC2)CCSC1 ZINC000037963232 350293983 /nfs/dbraw/zinc/29/39/83/350293983.db2.gz IWJHFJNYOQXEQB-SECBINFHSA-N 0 1 216.306 -0.148 10 0 BBAEMN O=C([O-])C1(N2CC[NH2+]CC2)CCOCC1 ZINC000037963579 386105723 /nfs/dbraw/zinc/10/57/23/386105723.db2.gz CPIXFSXTRFCDAZ-UHFFFAOYSA-N 0 1 214.265 -0.475 10 0 BBAEMN O=C1c2cccnc2C(=O)N1Cc1nnc[nH]1 ZINC000037974398 182846550 /nfs/dbraw/zinc/84/65/50/182846550.db2.gz OKDTYCIVQDTBRH-UHFFFAOYSA-N 0 1 229.199 -0.004 10 0 BBAEMN CCNC(=O)C[N@@H+](CC)CCC(=O)[O-] ZINC000037979258 170056163 /nfs/dbraw/zinc/05/61/63/170056163.db2.gz ULCZGVMUCFXUAK-UHFFFAOYSA-N 0 1 202.254 -0.081 10 0 BBAEMN CC(C)[N@@H+](CC(=O)[O-])[C@@H]1CC(=O)N(C)C1=O ZINC000037994731 187255304 /nfs/dbraw/zinc/25/53/04/187255304.db2.gz LEUOPZOJECXVNG-SSDOTTSWSA-N 0 1 228.248 -0.461 10 0 BBAEMN CC(C)[N@H+](CC(=O)[O-])[C@@H]1CC(=O)N(C)C1=O ZINC000037994731 187255303 /nfs/dbraw/zinc/25/53/03/187255303.db2.gz LEUOPZOJECXVNG-SSDOTTSWSA-N 0 1 228.248 -0.461 10 0 BBAEMN CN(C)S(=O)(=O)c1ccnc(NN)c1 ZINC000038008870 343365162 /nfs/dbraw/zinc/36/51/62/343365162.db2.gz NTDOJJSZVGECAT-UHFFFAOYSA-N 0 1 216.266 -0.383 10 0 BBAEMN COCCNS(=O)(=O)c1ccnc(NN)c1 ZINC000038008887 174336797 /nfs/dbraw/zinc/33/67/97/174336797.db2.gz DDEYJFGMOJNWLZ-UHFFFAOYSA-N 0 1 246.292 -0.708 10 0 BBAEMN CNS(=O)(=O)c1ccnc(NN)c1 ZINC000038008894 384054728 /nfs/dbraw/zinc/05/47/28/384054728.db2.gz YUYYCNCYMWUHIN-UHFFFAOYSA-N 0 1 202.239 -0.725 10 0 BBAEMN CCNS(=O)(=O)c1ccnc(NN)c1 ZINC000038008896 170137181 /nfs/dbraw/zinc/13/71/81/170137181.db2.gz HAFXNQTWUKZKCH-UHFFFAOYSA-N 0 1 216.266 -0.335 10 0 BBAEMN O=C1C[C@H](NC[C@H]2Cc3ccccc3O2)C(=O)N1 ZINC000038009752 182783633 /nfs/dbraw/zinc/78/36/33/182783633.db2.gz CRHYFQOGVVOYET-ZJUUUORDSA-N 0 1 246.266 -0.005 10 0 BBAEMN Cc1[nH]ncc1CNC(=O)[C@H](C)NC(N)=O ZINC000038011724 179853695 /nfs/dbraw/zinc/85/36/95/179853695.db2.gz QNQZBLQGSAVBTR-LURJTMIESA-N 0 1 225.252 -0.609 10 0 BBAEMN CC[C@H](C)NC(=O)CCN[C@H]1CC(=O)NC1=O ZINC000038014282 171323119 /nfs/dbraw/zinc/32/31/19/171323119.db2.gz SBZOGNXFLSYAJA-YUMQZZPRSA-N 0 1 241.291 -0.704 10 0 BBAEMN CC[N@@H+](CCC(=O)NC(=O)NC)CC(=O)[O-] ZINC000038017722 169816459 /nfs/dbraw/zinc/81/64/59/169816459.db2.gz OGDLTIVPXGNZNP-UHFFFAOYSA-N 0 1 231.252 -0.761 10 0 BBAEMN CCNC(=O)[C@@H](C)[N@@H+](CC)CC(=O)[O-] ZINC000038018126 170086437 /nfs/dbraw/zinc/08/64/37/170086437.db2.gz QAHNEZDWDYNIRG-SSDOTTSWSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCNC(=O)[C@@H](C)[N@H+](CC)CC(=O)[O-] ZINC000038018126 170086434 /nfs/dbraw/zinc/08/64/34/170086434.db2.gz QAHNEZDWDYNIRG-SSDOTTSWSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCNC(=O)[C@H](C)[N@@H+](CC)CC(=O)[O-] ZINC000038018127 170093060 /nfs/dbraw/zinc/09/30/60/170093060.db2.gz QAHNEZDWDYNIRG-ZETCQYMHSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCNC(=O)[C@H](C)[N@H+](CC)CC(=O)[O-] ZINC000038018127 170093058 /nfs/dbraw/zinc/09/30/58/170093058.db2.gz QAHNEZDWDYNIRG-ZETCQYMHSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])C[C@@H](C)C(N)=O ZINC000038021618 169099107 /nfs/dbraw/zinc/09/91/07/169099107.db2.gz LHDSZBSEVWLUEW-SSDOTTSWSA-N 0 1 202.254 -0.096 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])C[C@H](C)C(N)=O ZINC000038021619 169099364 /nfs/dbraw/zinc/09/93/64/169099364.db2.gz LHDSZBSEVWLUEW-ZETCQYMHSA-N 0 1 202.254 -0.096 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)NC(=O)OC ZINC000038021670 169098496 /nfs/dbraw/zinc/09/84/96/169098496.db2.gz JVGYQJQSRIKKCV-UHFFFAOYSA-N 0 1 232.236 -0.334 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)NC(=O)OC ZINC000038021670 169098495 /nfs/dbraw/zinc/09/84/95/169098495.db2.gz JVGYQJQSRIKKCV-UHFFFAOYSA-N 0 1 232.236 -0.334 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)N(C)C ZINC000038021725 169098018 /nfs/dbraw/zinc/09/80/18/169098018.db2.gz TXEXEWJJXMHNAL-UHFFFAOYSA-N 0 1 202.254 -0.129 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)N(C)C ZINC000038021725 169098017 /nfs/dbraw/zinc/09/80/17/169098017.db2.gz TXEXEWJJXMHNAL-UHFFFAOYSA-N 0 1 202.254 -0.129 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])C[C@@H]1CNC(=O)O1 ZINC000038021740 169098430 /nfs/dbraw/zinc/09/84/30/169098430.db2.gz LNJLUIOPTAWTBQ-ZETCQYMHSA-N 0 1 216.237 -0.109 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])C[C@H]1CNC(=O)O1 ZINC000038021741 169098980 /nfs/dbraw/zinc/09/89/80/169098980.db2.gz LNJLUIOPTAWTBQ-SSDOTTSWSA-N 0 1 216.237 -0.109 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)N1CCOC1=O ZINC000038021829 169097488 /nfs/dbraw/zinc/09/74/88/169097488.db2.gz WNPNJAQOJHNFTJ-UHFFFAOYSA-N 0 1 244.247 -0.238 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)N1CCOC1=O ZINC000038021829 169097487 /nfs/dbraw/zinc/09/74/87/169097487.db2.gz WNPNJAQOJHNFTJ-UHFFFAOYSA-N 0 1 244.247 -0.238 10 0 BBAEMN CCC[N@@H+](CCNC(C)=O)CC(=O)[O-] ZINC000038021856 169160059 /nfs/dbraw/zinc/16/00/59/169160059.db2.gz MQRJOCXAKJZBSM-UHFFFAOYSA-N 0 1 202.254 -0.081 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)NCCOC ZINC000038021883 169098743 /nfs/dbraw/zinc/09/87/43/169098743.db2.gz XAINFSLOUULURY-UHFFFAOYSA-N 0 1 232.280 -0.454 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)NCCOC ZINC000038021883 169098742 /nfs/dbraw/zinc/09/87/42/169098742.db2.gz XAINFSLOUULURY-UHFFFAOYSA-N 0 1 232.280 -0.454 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)NCCCOC ZINC000038021885 169098938 /nfs/dbraw/zinc/09/89/38/169098938.db2.gz HVERMPBVVIJRNI-UHFFFAOYSA-N 0 1 246.307 -0.064 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)NCCCOC ZINC000038021885 169098937 /nfs/dbraw/zinc/09/89/37/169098937.db2.gz HVERMPBVVIJRNI-UHFFFAOYSA-N 0 1 246.307 -0.064 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)NC(=O)NC ZINC000038021895 169097859 /nfs/dbraw/zinc/09/78/59/169097859.db2.gz GJWKCAIFFUIMLG-UHFFFAOYSA-N 0 1 231.252 -0.761 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)NC(=O)NC ZINC000038021895 169097857 /nfs/dbraw/zinc/09/78/57/169097857.db2.gz GJWKCAIFFUIMLG-UHFFFAOYSA-N 0 1 231.252 -0.761 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)N[C@@H](C)COC ZINC000038021954 169098708 /nfs/dbraw/zinc/09/87/08/169098708.db2.gz OKDDCVZZHBXEFJ-VIFPVBQESA-N 0 1 246.307 -0.066 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)N[C@@H](C)COC ZINC000038021954 169098706 /nfs/dbraw/zinc/09/87/06/169098706.db2.gz OKDDCVZZHBXEFJ-VIFPVBQESA-N 0 1 246.307 -0.066 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)N[C@H](C)COC ZINC000038021955 169098905 /nfs/dbraw/zinc/09/89/05/169098905.db2.gz OKDDCVZZHBXEFJ-SECBINFHSA-N 0 1 246.307 -0.066 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)N[C@H](C)COC ZINC000038021955 169098902 /nfs/dbraw/zinc/09/89/02/169098902.db2.gz OKDDCVZZHBXEFJ-SECBINFHSA-N 0 1 246.307 -0.066 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])[C@H]1CC(=O)N(C)C1=O ZINC000038021975 169099376 /nfs/dbraw/zinc/09/93/76/169099376.db2.gz UMKZHQLOGMDLGA-ZETCQYMHSA-N 0 1 228.248 -0.460 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])[C@H]1CC(=O)N(C)C1=O ZINC000038021975 169099374 /nfs/dbraw/zinc/09/93/74/169099374.db2.gz UMKZHQLOGMDLGA-ZETCQYMHSA-N 0 1 228.248 -0.460 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])[C@@H]1CC(=O)N(CC)C1=O ZINC000038021977 169098607 /nfs/dbraw/zinc/09/86/07/169098607.db2.gz ISHGCPFVDQJOBA-MRVPVSSYSA-N 0 1 242.275 -0.070 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])[C@@H]1CC(=O)N(CC)C1=O ZINC000038021977 169098606 /nfs/dbraw/zinc/09/86/06/169098606.db2.gz ISHGCPFVDQJOBA-MRVPVSSYSA-N 0 1 242.275 -0.070 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])[C@@H](C)C(=O)NCCOC ZINC000038022005 169099404 /nfs/dbraw/zinc/09/94/04/169099404.db2.gz TWSRCZIEJDKSGR-VIFPVBQESA-N 0 1 246.307 -0.066 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])[C@@H](C)C(=O)NCCOC ZINC000038022005 169099403 /nfs/dbraw/zinc/09/94/03/169099403.db2.gz TWSRCZIEJDKSGR-VIFPVBQESA-N 0 1 246.307 -0.066 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])[C@H](C)C(=O)NCCOC ZINC000038022006 169098603 /nfs/dbraw/zinc/09/86/03/169098603.db2.gz TWSRCZIEJDKSGR-SECBINFHSA-N 0 1 246.307 -0.066 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])[C@H](C)C(=O)NCCOC ZINC000038022006 169098602 /nfs/dbraw/zinc/09/86/02/169098602.db2.gz TWSRCZIEJDKSGR-SECBINFHSA-N 0 1 246.307 -0.066 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])[C@@H](C)C(=O)NC ZINC000038022043 169099115 /nfs/dbraw/zinc/09/91/15/169099115.db2.gz MRGGYHGSGWHQHD-ZETCQYMHSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])[C@@H](C)C(=O)NC ZINC000038022043 169099113 /nfs/dbraw/zinc/09/91/13/169099113.db2.gz MRGGYHGSGWHQHD-ZETCQYMHSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])[C@H](C)C(=O)NC ZINC000038022044 169098719 /nfs/dbraw/zinc/09/87/19/169098719.db2.gz MRGGYHGSGWHQHD-SSDOTTSWSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])[C@H](C)C(=O)NC ZINC000038022044 169098717 /nfs/dbraw/zinc/09/87/17/169098717.db2.gz MRGGYHGSGWHQHD-SSDOTTSWSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCNC(=O)NC(=O)C[N@@H+](CC)CCC(=O)[O-] ZINC000038024616 170076737 /nfs/dbraw/zinc/07/67/37/170076737.db2.gz DAFAWRBWFSOOLY-UHFFFAOYSA-N 0 1 245.279 -0.371 10 0 BBAEMN NC(=O)NC(=O)C[N@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038027550 181253903 /nfs/dbraw/zinc/25/39/03/181253903.db2.gz NBOVVZWONVHSKN-ZETCQYMHSA-N 0 1 243.263 -0.490 10 0 BBAEMN NC(=O)NC(=O)C[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038027551 181254953 /nfs/dbraw/zinc/25/49/53/181254953.db2.gz NBOVVZWONVHSKN-SSDOTTSWSA-N 0 1 243.263 -0.490 10 0 BBAEMN NC(=O)C[N@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038027558 181230392 /nfs/dbraw/zinc/23/03/92/181230392.db2.gz GXLVBWGYGGDJBR-ZETCQYMHSA-N 0 1 200.238 -0.199 10 0 BBAEMN NC(=O)C[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038027559 181231223 /nfs/dbraw/zinc/23/12/23/181231223.db2.gz GXLVBWGYGGDJBR-SSDOTTSWSA-N 0 1 200.238 -0.199 10 0 BBAEMN C=CC(=O)N(C)CC(=O)N1CCNCC1 ZINC000038031174 187255393 /nfs/dbraw/zinc/25/53/93/187255393.db2.gz QTPIRFMKQHUHEI-UHFFFAOYSA-N 0 1 211.265 -0.937 10 0 BBAEMN CC(C)=CC(=O)N(C)CC(=O)N1CCNCC1 ZINC000038031266 188290203 /nfs/dbraw/zinc/29/02/03/188290203.db2.gz QETPCSGKWZPLAO-UHFFFAOYSA-N 0 1 239.319 -0.157 10 0 BBAEMN Cc1nccc(CNC[C@@H](C)C(N)=O)n1 ZINC000038037895 180188574 /nfs/dbraw/zinc/18/85/74/180188574.db2.gz OHZJVFDKLJGXAS-SSDOTTSWSA-N 0 1 208.265 -0.004 10 0 BBAEMN Cc1nccc(CNC[C@H](C)C(N)=O)n1 ZINC000038037896 180188779 /nfs/dbraw/zinc/18/87/79/180188779.db2.gz OHZJVFDKLJGXAS-ZETCQYMHSA-N 0 1 208.265 -0.004 10 0 BBAEMN CN1CCCN(C(=O)Cn2cnc(N)n2)CC1 ZINC000038038605 173011358 /nfs/dbraw/zinc/01/13/58/173011358.db2.gz IINADPMHTPAJKH-UHFFFAOYSA-N 0 1 238.295 -0.976 10 0 BBAEMN CC(C)NC(=O)CNCCCS(C)(=O)=O ZINC000038048242 167058398 /nfs/dbraw/zinc/05/83/98/167058398.db2.gz XCFLFGWFZYCNGA-UHFFFAOYSA-N 0 1 236.337 -0.465 10 0 BBAEMN CCNC(=O)CNCCCS(C)(=O)=O ZINC000038048266 170064264 /nfs/dbraw/zinc/06/42/64/170064264.db2.gz SEUMTQGGSSIMQG-UHFFFAOYSA-N 0 1 222.310 -0.853 10 0 BBAEMN CS(=O)(=O)CCCNCC(=O)NCC1CC1 ZINC000038048298 525116898 /nfs/dbraw/zinc/11/68/98/525116898.db2.gz VOGMFFSYQYSRMG-UHFFFAOYSA-N 0 1 248.348 -0.463 10 0 BBAEMN CCCNC(=O)CNCCCS(C)(=O)=O ZINC000038048308 169225808 /nfs/dbraw/zinc/22/58/08/169225808.db2.gz VLDXQCQKEBMCTA-UHFFFAOYSA-N 0 1 236.337 -0.463 10 0 BBAEMN C[C@H]1O[C@@H](O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000038600208 177410191 /nfs/dbraw/zinc/41/01/91/177410191.db2.gz KDSJJWJDPYHURS-JGWLITMVSA-N 0 1 243.181 -0.478 10 0 BBAEMN Nc1nc2cc3nc(N)[nH]c(=O)c3cc2[nH]1 ZINC000039001865 259311007 /nfs/dbraw/zinc/31/10/07/259311007.db2.gz WFECBOHPSURSGU-UHFFFAOYSA-N 0 1 216.204 -0.036 10 0 in-vivo BBAEMN CCO[C@H]1C=C[C@@H](OC)[C@@H]1NCC(N)=O ZINC000039019041 170504812 /nfs/dbraw/zinc/50/48/12/170504812.db2.gz UNUUDPOTFSTGJW-WEDXCCLWSA-N 0 1 214.265 -0.580 10 0 BBAEMN [NH3+][C@@H]1C(=O)N2[C@@H]1SC=C[C@@H]2C(=O)[O-] ZINC000039084878 343381440 /nfs/dbraw/zinc/38/14/40/343381440.db2.gz PDTVGZMBPPXMAO-ZMIZWQJLSA-N 0 1 200.219 -0.804 10 0 BBAEMN [NH3+][C@@H]1C(=O)N2[C@@H]1SC=C[C@H]2C(=O)[O-] ZINC000039084881 343381553 /nfs/dbraw/zinc/38/15/53/343381553.db2.gz PDTVGZMBPPXMAO-MRKVFDINSA-N 0 1 200.219 -0.804 10 0 BBAEMN CC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2S1 ZINC000039084901 168080146 /nfs/dbraw/zinc/08/01/46/168080146.db2.gz WZKDUIMSCFISDN-AWFVSMACSA-N 0 1 200.219 -0.455 10 0 BBAEMN CCOC(=O)c1cn(OCC)[nH]c1=O ZINC000039098961 170301044 /nfs/dbraw/zinc/30/10/44/170301044.db2.gz GVQDTEGHIKALJA-UHFFFAOYSA-N 0 1 200.194 -0.198 10 0 BBAEMN CC[N@H+]1CCC[C@@H]1CNS(=O)(=O)[O-] ZINC000039101236 343384016 /nfs/dbraw/zinc/38/40/16/343384016.db2.gz DDQUQIYGUIIGKT-SSDOTTSWSA-N 0 1 208.283 -0.137 10 0 BBAEMN CC[N@H+]1CCC[C@H]1CNS(=O)(=O)[O-] ZINC000039101237 343383952 /nfs/dbraw/zinc/38/39/52/343383952.db2.gz DDQUQIYGUIIGKT-ZETCQYMHSA-N 0 1 208.283 -0.137 10 0 BBAEMN CCN1CCc2ncc(N)[n+]([O-])c2CC1 ZINC000039101241 170025263 /nfs/dbraw/zinc/02/52/63/170025263.db2.gz IBZHVMZOMAVKRS-UHFFFAOYSA-N 0 1 208.265 -0.282 10 0 BBAEMN Cc1ncc(CCC(N)=O)c(C[NH3+])c1[O-] ZINC000039105805 180136909 /nfs/dbraw/zinc/13/69/09/180136909.db2.gz PFHQWXBVKJCSFO-UHFFFAOYSA-N 0 1 209.249 -0.028 10 0 BBAEMN Nc1nc(N)c2c(n1)CCC1(C2)OCCO1 ZINC000039170060 350333125 /nfs/dbraw/zinc/33/31/25/350333125.db2.gz KDJVIFFSYVCNJN-UHFFFAOYSA-N 0 1 222.248 -0.127 10 0 BBAEMN CCOC(=O)Cc1n[nH]c(Cn2cncn2)n1 ZINC000039281110 372930646 /nfs/dbraw/zinc/93/06/46/372930646.db2.gz KHPNPHLNOKISOO-UHFFFAOYSA-N 0 1 236.235 -0.450 10 0 BBAEMN COC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1 ZINC000039328241 174013431 /nfs/dbraw/zinc/01/34/31/174013431.db2.gz DPUJHFCZDZYLRW-CLZZGJSISA-N 0 1 230.245 -0.829 10 0 BBAEMN O=C([O-])[C@@H]1CO[C@@H]2[C@H](C(F)(F)F)[C@@H]2[NH2+]1 ZINC000039947708 343393576 /nfs/dbraw/zinc/39/35/76/343393576.db2.gz VBJRFGQQIJIQLF-SKNVOMKLSA-N 0 1 211.139 -0.011 10 0 BBAEMN O=C([O-])[C@@H]1CO[C@H]2[C@@H]([NH2+]1)[C@@H]2C(F)(F)F ZINC000039947709 343393707 /nfs/dbraw/zinc/39/37/07/343393707.db2.gz VBJRFGQQIJIQLF-NEEWWZBLSA-N 0 1 211.139 -0.011 10 0 BBAEMN O=C([O-])[C@@H]1CO[C@@H]2[C@H]([NH2+]1)[C@H]2C(F)(F)F ZINC000039947710 343393716 /nfs/dbraw/zinc/39/37/16/343393716.db2.gz VBJRFGQQIJIQLF-RSJOWCBRSA-N 0 1 211.139 -0.011 10 0 BBAEMN O=C([O-])[C@@H]1CO[C@@H]2[C@H]([NH2+]1)[C@@H]2C(F)(F)F ZINC000039947711 343393760 /nfs/dbraw/zinc/39/37/60/343393760.db2.gz VBJRFGQQIJIQLF-KLVWXMOXSA-N 0 1 211.139 -0.011 10 0 BBAEMN Cc1nccc(CNCCOCCO)n1 ZINC000040228984 180189742 /nfs/dbraw/zinc/18/97/42/180189742.db2.gz GZWNDHRWWBJHLV-UHFFFAOYSA-N 0 1 211.265 -0.116 10 0 BBAEMN NCC(=O)NCC(=O)Nc1cccc(F)c1F ZINC000040230987 181351730 /nfs/dbraw/zinc/35/17/30/181351730.db2.gz KBEQHAKBDUPEMW-UHFFFAOYSA-N 0 1 243.213 -0.022 10 0 BBAEMN CCCN1CCC([NH3+])(c2nnn[n-]2)CC1 ZINC000040397063 169186392 /nfs/dbraw/zinc/18/63/92/169186392.db2.gz REKDNXVCNAMHKZ-UHFFFAOYSA-N 0 1 210.285 -0.141 10 0 BBAEMN CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](C)[P@](=O)([O-])O ZINC000040442011 188338188 /nfs/dbraw/zinc/33/81/88/188338188.db2.gz BPOGEECQMYCWJL-RNFRBKRXSA-N 0 1 238.224 0.000 10 0 BBAEMN CC(C)C[C@H]([NH3+])C(=O)N[C@H](C)[P@](=O)([O-])O ZINC000040442013 188304578 /nfs/dbraw/zinc/30/45/78/188304578.db2.gz BPOGEECQMYCWJL-BQBZGAKWSA-N 0 1 238.224 0.000 10 0 BBAEMN CNC(=O)CN(C)C(=O)[C@@H](N)C(C)(C)C ZINC000040459728 173266062 /nfs/dbraw/zinc/26/60/62/173266062.db2.gz SRDQTCOJZXLWTB-MRVPVSSYSA-N 0 1 215.297 -0.436 10 0 BBAEMN NCC(=O)NCC(=O)Nc1cccc(O)c1 ZINC000040495314 181352184 /nfs/dbraw/zinc/35/21/84/181352184.db2.gz XWHFHZHURYCRDN-UHFFFAOYSA-N 0 1 223.232 -0.594 10 0 BBAEMN NCC(=O)Nc1cccnc1-n1cncn1 ZINC000040500076 181356623 /nfs/dbraw/zinc/35/66/23/181356623.db2.gz NBHMJSRPZDMSNY-UHFFFAOYSA-N 0 1 218.220 -0.441 10 0 BBAEMN C/C=C/C(=O)NCC(=O)N1CCNCC1 ZINC000040507904 187277618 /nfs/dbraw/zinc/27/76/18/187277618.db2.gz KKYIFFBPMUWOOQ-NSCUHMNNSA-N 0 1 211.265 -0.890 10 0 BBAEMN CCCNC(=O)NCC(=O)N1CCNCC1 ZINC000040508023 169236543 /nfs/dbraw/zinc/23/65/43/169236543.db2.gz PLHPCNAVKDECFJ-UHFFFAOYSA-N 0 1 228.296 -0.873 10 0 BBAEMN C[NH+]1CCN(C(=O)N2CCC[C@@H]2C(=O)[O-])CC1 ZINC000040524760 173068751 /nfs/dbraw/zinc/06/87/51/173068751.db2.gz SYIRVUWWVVZLCE-SECBINFHSA-N 0 1 241.291 -0.097 10 0 BBAEMN CN(CCC(=O)[O-])C(=O)N1CC[NH+](C)CC1 ZINC000040524859 173069828 /nfs/dbraw/zinc/06/98/28/173069828.db2.gz JHINCPUDKNZXBD-UHFFFAOYSA-N 0 1 229.280 -0.240 10 0 BBAEMN CN1CCN(C(C)(C)CNS(C)(=O)=O)CC1 ZINC000040527721 173072977 /nfs/dbraw/zinc/07/29/77/173072977.db2.gz RVXHURBXHFSXTJ-UHFFFAOYSA-N 0 1 249.380 -0.438 10 0 BBAEMN C[N@H+]1CCC[C@H](NC(=O)/C=C/C(=O)[O-])C1 ZINC000040673283 173043558 /nfs/dbraw/zinc/04/35/58/173043558.db2.gz LPPYRADXDOYTTR-ZJELKQJVSA-N 0 1 212.249 -0.162 10 0 BBAEMN C[N@H+]1CCC[C@@H](NC(=O)/C=C/C(=O)[O-])C1 ZINC000040673284 173020446 /nfs/dbraw/zinc/02/04/46/173020446.db2.gz LPPYRADXDOYTTR-WTSVBCDHSA-N 0 1 212.249 -0.162 10 0 BBAEMN CC(C)(N[C@@H]1CCS(=O)(=O)C1)C(N)=O ZINC000040674810 188118112 /nfs/dbraw/zinc/11/81/12/188118112.db2.gz ZDKFFLYHIJVJAJ-ZCFIWIBFSA-N 0 1 220.294 -0.973 10 0 BBAEMN CC(C)(N[C@H]1CCS(=O)(=O)C1)C(N)=O ZINC000040674811 188293058 /nfs/dbraw/zinc/29/30/58/188293058.db2.gz ZDKFFLYHIJVJAJ-LURJTMIESA-N 0 1 220.294 -0.973 10 0 BBAEMN CN(CC(=O)[O-])C(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000040716298 173044443 /nfs/dbraw/zinc/04/44/43/173044443.db2.gz IBROOJJRKZUZJQ-QMMMGPOBSA-N 0 1 229.280 -0.193 10 0 BBAEMN CN(CC(=O)[O-])C(=O)N[C@@H]1CCC[N@@H+](C)C1 ZINC000040716299 173021647 /nfs/dbraw/zinc/02/16/47/173021647.db2.gz IBROOJJRKZUZJQ-MRVPVSSYSA-N 0 1 229.280 -0.193 10 0 BBAEMN CCN1CCN(c2ncnc(N)c2N)CC1 ZINC000040723720 132348557 /nfs/dbraw/zinc/34/85/57/132348557.db2.gz ABMJCLLSTIWNFW-UHFFFAOYSA-N 0 1 222.296 -0.217 10 0 BBAEMN Nc1nc[nH+]c(N2CCC(C(=O)[O-])CC2)c1N ZINC000040724158 132348408 /nfs/dbraw/zinc/34/84/08/132348408.db2.gz IMARAWWYMLUCBB-UHFFFAOYSA-N 0 1 237.263 -0.058 10 0 BBAEMN Nc1[nH+]cnc(N2CCC(C(=O)[O-])CC2)c1N ZINC000040724158 132348406 /nfs/dbraw/zinc/34/84/06/132348406.db2.gz IMARAWWYMLUCBB-UHFFFAOYSA-N 0 1 237.263 -0.058 10 0 BBAEMN C[C@@H]1CCN(C(=O)[C@H](N)CCS(C)(=O)=O)C1 ZINC000040724686 176161604 /nfs/dbraw/zinc/16/16/04/176161604.db2.gz HJDASMQLJBRLOA-RKDXNWHRSA-N 0 1 248.348 -0.383 10 0 BBAEMN C[C@H]1CCN(C(=O)[C@H](N)CCS(C)(=O)=O)C1 ZINC000040724688 177151986 /nfs/dbraw/zinc/15/19/86/177151986.db2.gz HJDASMQLJBRLOA-DTWKUNHWSA-N 0 1 248.348 -0.383 10 0 BBAEMN C[C@@H]1CCN(C(=O)[C@@H](N)CCS(C)(=O)=O)C1 ZINC000040724690 176160209 /nfs/dbraw/zinc/16/02/09/176160209.db2.gz HJDASMQLJBRLOA-BDAKNGLRSA-N 0 1 248.348 -0.383 10 0 BBAEMN C[C@H]1CCN(C(=O)[C@@H](N)CCS(C)(=O)=O)C1 ZINC000040724692 177151530 /nfs/dbraw/zinc/15/15/30/177151530.db2.gz HJDASMQLJBRLOA-IUCAKERBSA-N 0 1 248.348 -0.383 10 0 BBAEMN CCN1CCN(c2nc[nH]c(=O)c2N)CC1 ZINC000040726761 132348633 /nfs/dbraw/zinc/34/86/33/132348633.db2.gz DUPSDEFMDDKWMB-UHFFFAOYSA-N 0 1 223.280 -0.094 10 0 BBAEMN Cc1cc(N(C)CC(=O)N2CCNCC2)ncn1 ZINC000040727542 178096583 /nfs/dbraw/zinc/09/65/83/178096583.db2.gz QXVXEVFWLVXQRN-UHFFFAOYSA-N 0 1 249.318 -0.347 10 0 BBAEMN CN1CCN(Nc2[nH+]cnc3[n-]cnc32)CC1 ZINC000040828013 173092156 /nfs/dbraw/zinc/09/21/56/173092156.db2.gz LNERFINZCCFYAO-UHFFFAOYSA-N 0 1 233.279 -0.073 10 0 BBAEMN NCC(=O)Nc1ccc(-n2cnnn2)cc1 ZINC000040835756 181355512 /nfs/dbraw/zinc/35/55/12/181355512.db2.gz UOINPKQAVGZXQQ-UHFFFAOYSA-N 0 1 218.220 -0.441 10 0 BBAEMN C[NH+]1CCN(C(=O)NC(C)(C)C(=O)[O-])CC1 ZINC000040911660 173070234 /nfs/dbraw/zinc/07/02/34/173070234.db2.gz YHEZQNCISKIOQP-UHFFFAOYSA-N 0 1 229.280 -0.193 10 0 BBAEMN CN1CCN(c2nc(N)ncc2N)CC1 ZINC000040954108 132348992 /nfs/dbraw/zinc/34/89/92/132348992.db2.gz KFRYEDDESLZUQI-UHFFFAOYSA-N 0 1 208.269 -0.607 10 0 BBAEMN Cc1ncc(CNCC(=O)NC(N)=O)s1 ZINC000040998213 180151048 /nfs/dbraw/zinc/15/10/48/180151048.db2.gz IAPWSXMNRYFNRG-UHFFFAOYSA-N 0 1 228.277 -0.264 10 0 BBAEMN C[N@H+]1CCCN(C(=O)COCC(=O)[O-])CC1 ZINC000041041795 173012097 /nfs/dbraw/zinc/01/20/97/173012097.db2.gz SSGAQKKZGFDVJY-UHFFFAOYSA-N 0 1 230.264 -0.748 10 0 BBAEMN CN1CCC[C@H](NC(=O)c2c[nH]nc2N)C1 ZINC000041043368 173046863 /nfs/dbraw/zinc/04/68/63/173046863.db2.gz KLRSHAXJVVTEHL-ZETCQYMHSA-N 0 1 223.280 -0.184 10 0 BBAEMN CN1CCC[C@@H](NC(=O)c2c[nH]nc2N)C1 ZINC000041043369 173020552 /nfs/dbraw/zinc/02/05/52/173020552.db2.gz KLRSHAXJVVTEHL-SSDOTTSWSA-N 0 1 223.280 -0.184 10 0 BBAEMN CN(C)S(=O)(=O)c1cnc(NN)nc1 ZINC000041044217 361183114 /nfs/dbraw/zinc/18/31/14/361183114.db2.gz QJZJZBMMLRLRDQ-UHFFFAOYSA-N 0 1 217.254 -0.988 10 0 BBAEMN CCNS(=O)(=O)c1cnc(NN)nc1 ZINC000041044229 361182832 /nfs/dbraw/zinc/18/28/32/361182832.db2.gz WNXCZEWMFGTHIC-UHFFFAOYSA-N 0 1 217.254 -0.940 10 0 BBAEMN NC(=O)NC(=O)C[N@H+]1CCC[C@@H]1CC(=O)[O-] ZINC000042163590 181253962 /nfs/dbraw/zinc/25/39/62/181253962.db2.gz PLNGZEKXEZMYJW-ZCFIWIBFSA-N 0 1 229.236 -0.880 10 0 BBAEMN NC(=O)NC(=O)C[N@H+]1CCC[C@H]1CC(=O)[O-] ZINC000042163591 181254520 /nfs/dbraw/zinc/25/45/20/181254520.db2.gz PLNGZEKXEZMYJW-LURJTMIESA-N 0 1 229.236 -0.880 10 0 BBAEMN CNC(=O)C[N@H+]1CCC[C@@H]1CC(=O)[O-] ZINC000042163894 173273949 /nfs/dbraw/zinc/27/39/49/173273949.db2.gz JBKDUBVGTAZGLU-SSDOTTSWSA-N 0 1 200.238 -0.329 10 0 BBAEMN CNC(=O)C[N@H+]1CCC[C@H]1CC(=O)[O-] ZINC000042163895 173274379 /nfs/dbraw/zinc/27/43/79/173274379.db2.gz JBKDUBVGTAZGLU-ZETCQYMHSA-N 0 1 200.238 -0.329 10 0 BBAEMN CNC(=O)[C@H](C)NCC(=O)N1CCCC1 ZINC000042229728 173302479 /nfs/dbraw/zinc/30/24/79/173302479.db2.gz DPRITJWWVGAZOG-QMMMGPOBSA-N 0 1 213.281 -0.667 10 0 BBAEMN CNC(=O)[C@@H](C)NCC(=O)N1CCCC1 ZINC000042229731 173295164 /nfs/dbraw/zinc/29/51/64/173295164.db2.gz DPRITJWWVGAZOG-MRVPVSSYSA-N 0 1 213.281 -0.667 10 0 BBAEMN CCNC(=O)[C@@H](C)N[C@@H]1CCCCNC1=O ZINC000042238043 170088894 /nfs/dbraw/zinc/08/88/94/170088894.db2.gz MRXRPZFKYDBXLE-RKDXNWHRSA-N 0 1 227.308 -0.231 10 0 BBAEMN CCNC(=O)[C@H](C)N[C@@H]1CCCCNC1=O ZINC000042238044 170095979 /nfs/dbraw/zinc/09/59/79/170095979.db2.gz MRXRPZFKYDBXLE-DTWKUNHWSA-N 0 1 227.308 -0.231 10 0 BBAEMN CCNC(=O)[C@@H](C)N[C@H]1CCCCNC1=O ZINC000042238045 170089166 /nfs/dbraw/zinc/08/91/66/170089166.db2.gz MRXRPZFKYDBXLE-BDAKNGLRSA-N 0 1 227.308 -0.231 10 0 BBAEMN CCNC(=O)[C@H](C)N[C@H]1CCCCNC1=O ZINC000042238046 170096123 /nfs/dbraw/zinc/09/61/23/170096123.db2.gz MRXRPZFKYDBXLE-IUCAKERBSA-N 0 1 227.308 -0.231 10 0 BBAEMN C[NH+]1CCN(C(=O)N(CC(=O)[O-])C2CC2)CC1 ZINC000042274065 173069993 /nfs/dbraw/zinc/06/99/93/173069993.db2.gz KCANTTKTKFNELV-UHFFFAOYSA-N 0 1 241.291 -0.097 10 0 BBAEMN C[N@H+]1CC[C@H](NC(=O)N(CC(=O)[O-])C2CC2)C1 ZINC000042319757 173151293 /nfs/dbraw/zinc/15/12/93/173151293.db2.gz JWYIDRMFADWGHM-QMMMGPOBSA-N 0 1 241.291 -0.051 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)N(CC(=O)[O-])C2CC2)C1 ZINC000042319761 173121998 /nfs/dbraw/zinc/12/19/98/173121998.db2.gz JWYIDRMFADWGHM-MRVPVSSYSA-N 0 1 241.291 -0.051 10 0 BBAEMN NC(=O)C1(NC2CC2)CCS(=O)(=O)CC1 ZINC000042332802 181214167 /nfs/dbraw/zinc/21/41/67/181214167.db2.gz MAHNEKQFAQGKDP-UHFFFAOYSA-N 0 1 232.305 -0.829 10 0 BBAEMN C[N@H+]1CCC[C@H](NS(=O)(=O)CC(=O)[O-])C1 ZINC000042361683 173046740 /nfs/dbraw/zinc/04/67/40/173046740.db2.gz NJOQTRLYRHLDAV-ZETCQYMHSA-N 0 1 236.293 -0.915 10 0 BBAEMN C[N@H+]1CCC[C@@H](NS(=O)(=O)CC(=O)[O-])C1 ZINC000042361688 173021521 /nfs/dbraw/zinc/02/15/21/173021521.db2.gz NJOQTRLYRHLDAV-SSDOTTSWSA-N 0 1 236.293 -0.915 10 0 BBAEMN CCNC(=O)CN(CC)C(=O)N1CCNCC1 ZINC000042368607 170056732 /nfs/dbraw/zinc/05/67/32/170056732.db2.gz CQKYVJXUCKNMMA-UHFFFAOYSA-N 0 1 242.323 -0.530 10 0 BBAEMN CNC(=O)[C@@H]1CCCN1C(=O)N1CCNCC1 ZINC000042392570 173298454 /nfs/dbraw/zinc/29/84/54/173298454.db2.gz SOGCEBIZJONLNX-VIFPVBQESA-N 0 1 240.307 -0.778 10 0 BBAEMN CNC(=O)[C@H]1CCCN1C(=O)N1CCNCC1 ZINC000042392574 173306448 /nfs/dbraw/zinc/30/64/48/173306448.db2.gz SOGCEBIZJONLNX-SECBINFHSA-N 0 1 240.307 -0.778 10 0 BBAEMN CNC(=O)[C@H]1CCC[N@H+]1[C@@H](C)C(=O)[O-] ZINC000042394790 173307483 /nfs/dbraw/zinc/30/74/83/173307483.db2.gz CNKBUNOAUMPNAM-NKWVEPMBSA-N 0 1 200.238 -0.330 10 0 BBAEMN CNC(=O)[C@H]1CCC[N@H+]1[C@H](C)C(=O)[O-] ZINC000042394794 173307940 /nfs/dbraw/zinc/30/79/40/173307940.db2.gz CNKBUNOAUMPNAM-RNFRBKRXSA-N 0 1 200.238 -0.330 10 0 BBAEMN CCCN(CC(=O)NC)C(=O)N1CCNCC1 ZINC000042404737 169093980 /nfs/dbraw/zinc/09/39/80/169093980.db2.gz YTDNTUWRYFEWSP-UHFFFAOYSA-N 0 1 242.323 -0.530 10 0 BBAEMN NC(=O)[C@@H]1CCCCN1C(=O)N1CCNCC1 ZINC000042404740 181267546 /nfs/dbraw/zinc/26/75/46/181267546.db2.gz YQFNAEYVWFIALP-VIFPVBQESA-N 0 1 240.307 -0.649 10 0 BBAEMN NC(=O)[C@H]1CCCCN1C(=O)N1CCNCC1 ZINC000042404743 181279512 /nfs/dbraw/zinc/27/95/12/181279512.db2.gz YQFNAEYVWFIALP-SECBINFHSA-N 0 1 240.307 -0.649 10 0 BBAEMN CCC[N@@H+](CC(=O)NC)[C@@H](C)C(=O)[O-] ZINC000042405275 169095810 /nfs/dbraw/zinc/09/58/10/169095810.db2.gz VDOQNMAMYFYLOQ-ZETCQYMHSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCC[N@H+](CC(=O)NC)[C@@H](C)C(=O)[O-] ZINC000042405275 169095809 /nfs/dbraw/zinc/09/58/09/169095809.db2.gz VDOQNMAMYFYLOQ-ZETCQYMHSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCC[N@@H+](CC(=O)NC)[C@H](C)C(=O)[O-] ZINC000042405277 169096911 /nfs/dbraw/zinc/09/69/11/169096911.db2.gz VDOQNMAMYFYLOQ-SSDOTTSWSA-N 0 1 202.254 -0.083 10 0 BBAEMN CCC[N@H+](CC(=O)NC)[C@H](C)C(=O)[O-] ZINC000042405277 169096908 /nfs/dbraw/zinc/09/69/08/169096908.db2.gz VDOQNMAMYFYLOQ-SSDOTTSWSA-N 0 1 202.254 -0.083 10 0 BBAEMN COCCCN(CCOC)CC(=O)NCCO ZINC000042424357 174224164 /nfs/dbraw/zinc/22/41/64/174224164.db2.gz BJRVEGJSVJICHC-UHFFFAOYSA-N 0 1 248.323 -0.920 10 0 BBAEMN COCCNC(=O)C[N@@H+](C)[C@H](C(=O)[O-])C(C)C ZINC000042429869 174320786 /nfs/dbraw/zinc/32/07/86/174320786.db2.gz QQIZKCDAVYJKEJ-JTQLQIEISA-N 0 1 246.307 -0.210 10 0 BBAEMN COCCNC(=O)C[N@H+](C)[C@H](C(=O)[O-])C(C)C ZINC000042429869 174320784 /nfs/dbraw/zinc/32/07/84/174320784.db2.gz QQIZKCDAVYJKEJ-JTQLQIEISA-N 0 1 246.307 -0.210 10 0 BBAEMN COCCNC(=O)C[N@@H+](C)[C@@H](C(=O)[O-])C(C)C ZINC000042429871 174320111 /nfs/dbraw/zinc/32/01/11/174320111.db2.gz QQIZKCDAVYJKEJ-SNVBAGLBSA-N 0 1 246.307 -0.210 10 0 BBAEMN COCCNC(=O)C[N@H+](C)[C@@H](C(=O)[O-])C(C)C ZINC000042429871 174320109 /nfs/dbraw/zinc/32/01/09/174320109.db2.gz QQIZKCDAVYJKEJ-SNVBAGLBSA-N 0 1 246.307 -0.210 10 0 BBAEMN COCCNC(=O)C[N@@H+](C)CCCCC(=O)[O-] ZINC000042429879 174320420 /nfs/dbraw/zinc/32/04/20/174320420.db2.gz MCQRLNQYJJSVKA-UHFFFAOYSA-N 0 1 246.307 -0.064 10 0 BBAEMN COCCNC(=O)CN(C)[C@@H](C)CC(=O)OC ZINC000042429895 174320845 /nfs/dbraw/zinc/32/08/45/174320845.db2.gz LDPGNQWYDSAWJJ-VIFPVBQESA-N 0 1 246.307 -0.368 10 0 BBAEMN COCCNC(=O)CN(C)[C@H](C)CC(=O)OC ZINC000042429897 174320169 /nfs/dbraw/zinc/32/01/69/174320169.db2.gz LDPGNQWYDSAWJJ-SECBINFHSA-N 0 1 246.307 -0.368 10 0 BBAEMN COCCN(C)C(=O)N1CCNCC1 ZINC000042458846 174270399 /nfs/dbraw/zinc/27/03/99/174270399.db2.gz ZGAMXARHJKUHGE-UHFFFAOYSA-N 0 1 201.270 -0.410 10 0 BBAEMN C[C@@H](NC(=O)N[C@@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000042476653 388094372 /nfs/dbraw/zinc/09/43/72/388094372.db2.gz VTALFOIZAHOZAS-RNFRBKRXSA-N 0 1 215.253 -0.537 10 0 BBAEMN C[C@@H](NC(=O)N[C@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000042476655 388094543 /nfs/dbraw/zinc/09/45/43/388094543.db2.gz VTALFOIZAHOZAS-RQJHMYQMSA-N 0 1 215.253 -0.537 10 0 BBAEMN CCCNC(=O)CN(C)C(=O)N1CCNCC1 ZINC000042518007 169218159 /nfs/dbraw/zinc/21/81/59/169218159.db2.gz DHQPOWYYTMRPFS-UHFFFAOYSA-N 0 1 242.323 -0.530 10 0 BBAEMN COC[C@@H](O)CN(C)c1ncnc2[nH]cnc21 ZINC000042525556 386686513 /nfs/dbraw/zinc/68/65/13/386686513.db2.gz SMJGJXNVGBKOHW-ZETCQYMHSA-N 0 1 237.263 -0.204 10 0 BBAEMN COC[C@H](O)CN(C)c1ncnc2[nH]cnc21 ZINC000042525557 352623050 /nfs/dbraw/zinc/62/30/50/352623050.db2.gz SMJGJXNVGBKOHW-SSDOTTSWSA-N 0 1 237.263 -0.204 10 0 BBAEMN CCC(CC)N(CCO)C(=O)CNC(=O)CN ZINC000042526161 168371699 /nfs/dbraw/zinc/37/16/99/168371699.db2.gz RISMJGJZDREFTE-UHFFFAOYSA-N 0 1 245.323 -0.929 10 0 BBAEMN C[N@H+]1CC[C@H](N2C[C@H](C(=O)[O-])CC2=O)C1 ZINC000042543595 173150189 /nfs/dbraw/zinc/15/01/89/173150189.db2.gz IAVGAMOWRDFQDV-SFYZADRCSA-N 0 1 212.249 -0.376 10 0 BBAEMN C[N@H+]1CC[C@H](NC(=O)CCC(=O)[O-])C1 ZINC000042546245 173150195 /nfs/dbraw/zinc/15/01/95/173150195.db2.gz CKFWKHNYWMCROO-ZETCQYMHSA-N 0 1 200.238 -0.329 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)CCC(=O)[O-])C1 ZINC000042546248 173121690 /nfs/dbraw/zinc/12/16/90/173121690.db2.gz CKFWKHNYWMCROO-SSDOTTSWSA-N 0 1 200.238 -0.329 10 0 BBAEMN C[N@H+]1CC[C@H](NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1 ZINC000042546328 374273863 /nfs/dbraw/zinc/27/38/63/374273863.db2.gz WEKKLMHMIZPVJY-RNJXMRFFSA-N 0 1 212.249 -0.473 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1 ZINC000042546331 374274994 /nfs/dbraw/zinc/27/49/94/374274994.db2.gz WEKKLMHMIZPVJY-PRJMDXOYSA-N 0 1 212.249 -0.473 10 0 BBAEMN C[N@H+]1CC[C@H](n2nnnc2SCC(=O)[O-])C1 ZINC000042548643 173157835 /nfs/dbraw/zinc/15/78/35/173157835.db2.gz PZNZMZYRHMCTJL-LURJTMIESA-N 0 1 243.292 -0.274 10 0 BBAEMN C[N@H+]1CC[C@@H](n2nnnc2SCC(=O)[O-])C1 ZINC000042548646 173128209 /nfs/dbraw/zinc/12/82/09/173128209.db2.gz PZNZMZYRHMCTJL-ZCFIWIBFSA-N 0 1 243.292 -0.274 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)NC(=O)CCC(=O)[O-])C1 ZINC000042549527 173122786 /nfs/dbraw/zinc/12/27/86/173122786.db2.gz LSSBRKRWQIKTCL-SSDOTTSWSA-N 0 1 243.263 -0.619 10 0 BBAEMN CN(CC(=O)[O-])C(=O)N[C@H]1CC[N@@H+](C)C1 ZINC000042549658 173151317 /nfs/dbraw/zinc/15/13/17/173151317.db2.gz GVROEGOTONDLDZ-ZETCQYMHSA-N 0 1 215.253 -0.584 10 0 BBAEMN CN(CC(=O)[O-])C(=O)N[C@@H]1CC[N@@H+](C)C1 ZINC000042549661 173122773 /nfs/dbraw/zinc/12/27/73/173122773.db2.gz GVROEGOTONDLDZ-SSDOTTSWSA-N 0 1 215.253 -0.584 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)NCCC(=O)[O-])C1 ZINC000042549686 173122112 /nfs/dbraw/zinc/12/21/12/173122112.db2.gz WXNDNWDVAQDHCQ-SSDOTTSWSA-N 0 1 215.253 -0.536 10 0 BBAEMN C[N@H+]1CC[C@H](NC(=O)N2CCC[C@@H]2C(=O)[O-])C1 ZINC000042549700 173151307 /nfs/dbraw/zinc/15/13/07/173151307.db2.gz XCZROFOFXPFRHV-DTWKUNHWSA-N 0 1 241.291 -0.051 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)N2CCC[C@@H]2C(=O)[O-])C1 ZINC000042549703 173121516 /nfs/dbraw/zinc/12/15/16/173121516.db2.gz XCZROFOFXPFRHV-RKDXNWHRSA-N 0 1 241.291 -0.051 10 0 BBAEMN C[C@H](NC(=O)N[C@@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000042549752 388097249 /nfs/dbraw/zinc/09/72/49/388097249.db2.gz VTALFOIZAHOZAS-NKWVEPMBSA-N 0 1 215.253 -0.537 10 0 BBAEMN C[C@H](NC(=O)N[C@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000042549755 388097617 /nfs/dbraw/zinc/09/76/17/388097617.db2.gz VTALFOIZAHOZAS-BQBZGAKWSA-N 0 1 215.253 -0.537 10 0 BBAEMN CN(CCC(=O)[O-])C(=O)N[C@H]1CC[N@@H+](C)C1 ZINC000042549910 173151311 /nfs/dbraw/zinc/15/13/11/173151311.db2.gz BLRSBVYYGPNSOK-QMMMGPOBSA-N 0 1 229.280 -0.193 10 0 BBAEMN CN(CCC(=O)[O-])C(=O)N[C@@H]1CC[N@@H+](C)C1 ZINC000042549912 173121553 /nfs/dbraw/zinc/12/15/53/173121553.db2.gz BLRSBVYYGPNSOK-MRVPVSSYSA-N 0 1 229.280 -0.193 10 0 BBAEMN C[N@H+]1CC[C@H](NC(=O)N2CCC[C@H]2C(=O)[O-])C1 ZINC000042549930 173151300 /nfs/dbraw/zinc/15/13/00/173151300.db2.gz XCZROFOFXPFRHV-IUCAKERBSA-N 0 1 241.291 -0.051 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)N2CCC[C@H]2C(=O)[O-])C1 ZINC000042549933 173121581 /nfs/dbraw/zinc/12/15/81/173121581.db2.gz XCZROFOFXPFRHV-BDAKNGLRSA-N 0 1 241.291 -0.051 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)NC(C)(C)C(=O)[O-])C1 ZINC000042549957 173122400 /nfs/dbraw/zinc/12/24/00/173122400.db2.gz DOZNCQNDAWZJGO-SSDOTTSWSA-N 0 1 229.280 -0.147 10 0 BBAEMN CN1CC[C@@H](NC(=O)c2c[nH]nc2N)C1 ZINC000042550030 173122728 /nfs/dbraw/zinc/12/27/28/173122728.db2.gz VUCBILSEFARWPL-ZCFIWIBFSA-N 0 1 209.253 -0.574 10 0 BBAEMN CNC(=O)[C@H](C)N[C@@H](C)C(=O)NCCCOC ZINC000042562994 173303233 /nfs/dbraw/zinc/30/32/33/173303233.db2.gz RZTROMJHUIMBJX-IUCAKERBSA-N 0 1 245.323 -0.748 10 0 BBAEMN CNC(=O)[C@@H](C)N[C@@H](C)C(=O)NCCCOC ZINC000042562996 173294997 /nfs/dbraw/zinc/29/49/97/173294997.db2.gz RZTROMJHUIMBJX-BDAKNGLRSA-N 0 1 245.323 -0.748 10 0 BBAEMN CNC(=O)[C@H](C)N[C@H](C)C(=O)NCCCOC ZINC000042562998 173303678 /nfs/dbraw/zinc/30/36/78/173303678.db2.gz RZTROMJHUIMBJX-DTWKUNHWSA-N 0 1 245.323 -0.748 10 0 BBAEMN CNC(=O)[C@@H](C)N[C@H](C)C(=O)NCCCOC ZINC000042563000 173295758 /nfs/dbraw/zinc/29/57/58/173295758.db2.gz RZTROMJHUIMBJX-RKDXNWHRSA-N 0 1 245.323 -0.748 10 0 BBAEMN CNC(=O)[C@H](C)N[C@@H]1CCCCNC1=O ZINC000042569964 173303664 /nfs/dbraw/zinc/30/36/64/173303664.db2.gz RTKASCIBYJDZNK-JGVFFNPUSA-N 0 1 213.281 -0.621 10 0 BBAEMN CNC(=O)[C@@H](C)N[C@@H]1CCCCNC1=O ZINC000042569967 173295134 /nfs/dbraw/zinc/29/51/34/173295134.db2.gz RTKASCIBYJDZNK-HTQZYQBOSA-N 0 1 213.281 -0.621 10 0 BBAEMN CNC(=O)[C@H](C)N[C@H]1CCCCNC1=O ZINC000042569970 173303433 /nfs/dbraw/zinc/30/34/33/173303433.db2.gz RTKASCIBYJDZNK-YUMQZZPRSA-N 0 1 213.281 -0.621 10 0 BBAEMN CNC(=O)[C@@H](C)N[C@H]1CCCCNC1=O ZINC000042569973 173295572 /nfs/dbraw/zinc/29/55/72/173295572.db2.gz RTKASCIBYJDZNK-SFYZADRCSA-N 0 1 213.281 -0.621 10 0 BBAEMN CNC(=O)[C@H](C)NCC(=O)N1CCCCC1 ZINC000042569976 173302537 /nfs/dbraw/zinc/30/25/37/173302537.db2.gz IRQNTZCICZVSSE-VIFPVBQESA-N 0 1 227.308 -0.277 10 0 BBAEMN CNC(=O)[C@@H](C)NCC(=O)N1CCCCC1 ZINC000042569979 173295048 /nfs/dbraw/zinc/29/50/48/173295048.db2.gz IRQNTZCICZVSSE-SECBINFHSA-N 0 1 227.308 -0.277 10 0 BBAEMN CNC(=O)[C@H](C)N[C@@H](C)C(=O)N(C)C ZINC000042570027 173303127 /nfs/dbraw/zinc/30/31/27/173303127.db2.gz HFIRRXHTMMEOJV-BQBZGAKWSA-N 0 1 201.270 -0.813 10 0 BBAEMN CNC(=O)[C@@H](C)N[C@@H](C)C(=O)N(C)C ZINC000042570030 173295001 /nfs/dbraw/zinc/29/50/01/173295001.db2.gz HFIRRXHTMMEOJV-RQJHMYQMSA-N 0 1 201.270 -0.813 10 0 BBAEMN CNC(=O)[C@H](C)N[C@H](C)C(=O)N(C)C ZINC000042570033 173303766 /nfs/dbraw/zinc/30/37/66/173303766.db2.gz HFIRRXHTMMEOJV-NKWVEPMBSA-N 0 1 201.270 -0.813 10 0 BBAEMN CNC(=O)[C@@H](C)N[C@H](C)C(=O)N(C)C ZINC000042570036 173295347 /nfs/dbraw/zinc/29/53/47/173295347.db2.gz HFIRRXHTMMEOJV-RNFRBKRXSA-N 0 1 201.270 -0.813 10 0 BBAEMN CNC(=O)[C@H](C)N[C@@H](C)C(=O)N1CCCC1 ZINC000042570116 173302954 /nfs/dbraw/zinc/30/29/54/173302954.db2.gz UHEWDHYGJFRBEA-IUCAKERBSA-N 0 1 227.308 -0.279 10 0 BBAEMN CNC(=O)[C@@H](C)N[C@@H](C)C(=O)N1CCCC1 ZINC000042570117 173295470 /nfs/dbraw/zinc/29/54/70/173295470.db2.gz UHEWDHYGJFRBEA-BDAKNGLRSA-N 0 1 227.308 -0.279 10 0 BBAEMN CNC(=O)[C@H](C)N[C@H](C)C(=O)N1CCCC1 ZINC000042570119 173303604 /nfs/dbraw/zinc/30/36/04/173303604.db2.gz UHEWDHYGJFRBEA-DTWKUNHWSA-N 0 1 227.308 -0.279 10 0 BBAEMN CNC(=O)[C@@H](C)N[C@H](C)C(=O)N1CCCC1 ZINC000042570121 173295162 /nfs/dbraw/zinc/29/51/62/173295162.db2.gz UHEWDHYGJFRBEA-RKDXNWHRSA-N 0 1 227.308 -0.279 10 0 BBAEMN COCCNC(=O)[C@H](C)N[C@@H](C)C(=O)N(C)C ZINC000042571264 174326783 /nfs/dbraw/zinc/32/67/83/174326783.db2.gz NOFPUMXPHWWCSM-IUCAKERBSA-N 0 1 245.323 -0.796 10 0 BBAEMN COCCNC(=O)[C@@H](C)N[C@@H](C)C(=O)N(C)C ZINC000042571266 174325948 /nfs/dbraw/zinc/32/59/48/174325948.db2.gz NOFPUMXPHWWCSM-BDAKNGLRSA-N 0 1 245.323 -0.796 10 0 BBAEMN COCCNC(=O)[C@H](C)N[C@H](C)C(=O)N(C)C ZINC000042571268 174326478 /nfs/dbraw/zinc/32/64/78/174326478.db2.gz NOFPUMXPHWWCSM-DTWKUNHWSA-N 0 1 245.323 -0.796 10 0 BBAEMN COCCNC(=O)[C@@H](C)N[C@H](C)C(=O)N(C)C ZINC000042571270 174325879 /nfs/dbraw/zinc/32/58/79/174325879.db2.gz NOFPUMXPHWWCSM-RKDXNWHRSA-N 0 1 245.323 -0.796 10 0 BBAEMN CNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)(C)C ZINC000042572856 173302248 /nfs/dbraw/zinc/30/22/48/173302248.db2.gz VSDFMALWZJJULL-NKWVEPMBSA-N 0 1 215.297 -0.390 10 0 BBAEMN CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccccc1 ZINC000042572940 173301979 /nfs/dbraw/zinc/30/19/79/173301979.db2.gz ZVZPTGIOROXGOS-GXSJLCMTSA-N 0 1 249.314 -0.193 10 0 BBAEMN CC[C@H](C)N(CCOC)C(=O)CNC(=O)CN ZINC000042591260 171316035 /nfs/dbraw/zinc/31/60/35/171316035.db2.gz FGJAQMQBANTOHO-VIFPVBQESA-N 0 1 245.323 -0.665 10 0 BBAEMN CC(C)NC(=O)CN(C)C(=O)N1CCNCC1 ZINC000042607015 167046614 /nfs/dbraw/zinc/04/66/14/167046614.db2.gz GMFTXMZSUIVBDN-UHFFFAOYSA-N 0 1 242.323 -0.532 10 0 BBAEMN CNC(=O)NC(=O)CC[N@@H+](C)C[C@H](C)C(=O)[O-] ZINC000042704753 173286373 /nfs/dbraw/zinc/28/63/73/173286373.db2.gz XTDOVOXWBTXYHE-ZETCQYMHSA-N 0 1 245.279 -0.515 10 0 BBAEMN CNC(=O)NC(=O)CC[N@@H+](C)C[C@@H](C)C(=O)[O-] ZINC000042704755 173286438 /nfs/dbraw/zinc/28/64/38/173286438.db2.gz XTDOVOXWBTXYHE-SSDOTTSWSA-N 0 1 245.279 -0.515 10 0 BBAEMN CCOC(=O)NC(=O)C[N@@H+](C)C[C@@H](C)C(=O)[O-] ZINC000042704986 170240944 /nfs/dbraw/zinc/24/09/44/170240944.db2.gz NDUKPBFEOVWAJI-SSDOTTSWSA-N 0 1 246.263 -0.088 10 0 BBAEMN CCOC(=O)NC(=O)C[N@@H+](C)C[C@H](C)C(=O)[O-] ZINC000042704989 170240814 /nfs/dbraw/zinc/24/08/14/170240814.db2.gz NDUKPBFEOVWAJI-ZETCQYMHSA-N 0 1 246.263 -0.088 10 0 BBAEMN CCNC(=O)NC(=O)C[N@@H+](C)C[C@@H](C)C(=O)[O-] ZINC000042705000 170075701 /nfs/dbraw/zinc/07/57/01/170075701.db2.gz VEGMCOJWGBGIGV-SSDOTTSWSA-N 0 1 245.279 -0.515 10 0 BBAEMN CCNC(=O)NC(=O)C[N@@H+](C)C[C@H](C)C(=O)[O-] ZINC000042705003 170076858 /nfs/dbraw/zinc/07/68/58/170076858.db2.gz VEGMCOJWGBGIGV-ZETCQYMHSA-N 0 1 245.279 -0.515 10 0 BBAEMN COCCCNC(=O)C[N@@H+](C)C[C@H](C)C(=O)[O-] ZINC000042705908 174238630 /nfs/dbraw/zinc/23/86/30/174238630.db2.gz CWWGYMBJMFDWLS-VIFPVBQESA-N 0 1 246.307 -0.208 10 0 BBAEMN COCCCNC(=O)C[N@@H+](C)C[C@@H](C)C(=O)[O-] ZINC000042705911 174237442 /nfs/dbraw/zinc/23/74/42/174237442.db2.gz CWWGYMBJMFDWLS-SECBINFHSA-N 0 1 246.307 -0.208 10 0 BBAEMN COCCNC(=O)[C@H](C)[N@@H+](C)C[C@H](C)C(=O)[O-] ZINC000042706181 174326956 /nfs/dbraw/zinc/32/69/56/174326956.db2.gz BDZMLUABZAIUCV-IUCAKERBSA-N 0 1 246.307 -0.210 10 0 BBAEMN COCCNC(=O)[C@H](C)[N@@H+](C)C[C@@H](C)C(=O)[O-] ZINC000042706184 174326348 /nfs/dbraw/zinc/32/63/48/174326348.db2.gz BDZMLUABZAIUCV-BDAKNGLRSA-N 0 1 246.307 -0.210 10 0 BBAEMN CNC(=O)NC(=O)CC[N@@H+](C)CCCC(=O)[O-] ZINC000042716685 173286241 /nfs/dbraw/zinc/28/62/41/173286241.db2.gz IFYLQZIHJYPFHN-UHFFFAOYSA-N 0 1 245.279 -0.371 10 0 BBAEMN CCNC(=O)NC(=O)C[N@@H+](C)CCCC(=O)[O-] ZINC000042716895 170076920 /nfs/dbraw/zinc/07/69/20/170076920.db2.gz JQSXJGXDSCCXAA-UHFFFAOYSA-N 0 1 245.279 -0.371 10 0 BBAEMN COCCCNC(=O)C[N@@H+](C)CCCC(=O)[O-] ZINC000042717396 174238555 /nfs/dbraw/zinc/23/85/55/174238555.db2.gz YBBUWPXOKHXKLR-UHFFFAOYSA-N 0 1 246.307 -0.064 10 0 BBAEMN COCCNC(=O)[C@H](C)[N@@H+](C)CCCC(=O)[O-] ZINC000042717512 174326694 /nfs/dbraw/zinc/32/66/94/174326694.db2.gz LQUIDADWHHOOKW-VIFPVBQESA-N 0 1 246.307 -0.066 10 0 BBAEMN COCCNC(=O)[C@@H](C)[N@@H+](C)CCCC(=O)[O-] ZINC000042717514 174326113 /nfs/dbraw/zinc/32/61/13/174326113.db2.gz LQUIDADWHHOOKW-SECBINFHSA-N 0 1 246.307 -0.066 10 0 BBAEMN CNC(=O)NC(=O)[C@H](C)[N@@H+](C)CCCC(=O)[O-] ZINC000042717544 173288499 /nfs/dbraw/zinc/28/84/99/173288499.db2.gz JFUAOGKERQMRBX-ZETCQYMHSA-N 0 1 245.279 -0.373 10 0 BBAEMN CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)CCCC(=O)[O-] ZINC000042717546 173287762 /nfs/dbraw/zinc/28/77/62/173287762.db2.gz JFUAOGKERQMRBX-SSDOTTSWSA-N 0 1 245.279 -0.373 10 0 BBAEMN COCCS(=O)(=O)N1CCC[C@@H]1N ZINC000042809617 174371951 /nfs/dbraw/zinc/37/19/51/174371951.db2.gz RFJRPSBHTGQDMQ-SSDOTTSWSA-N 0 1 208.283 -0.657 10 0 BBAEMN COCCS(=O)(=O)N1CCC[C@H]1N ZINC000042809622 174371853 /nfs/dbraw/zinc/37/18/53/174371853.db2.gz RFJRPSBHTGQDMQ-ZETCQYMHSA-N 0 1 208.283 -0.657 10 0 BBAEMN COCCS(=O)(=O)N1CCCC[C@@H]1N ZINC000042809626 174370516 /nfs/dbraw/zinc/37/05/16/174370516.db2.gz WSFITQRIJJTXLL-MRVPVSSYSA-N 0 1 222.310 -0.267 10 0 BBAEMN COCCS(=O)(=O)N1CCCC[C@H]1N ZINC000042809630 174370809 /nfs/dbraw/zinc/37/08/09/174370809.db2.gz WSFITQRIJJTXLL-QMMMGPOBSA-N 0 1 222.310 -0.267 10 0 BBAEMN Cn1ccnc1SCC(=O)N1CCNCC1 ZINC000043402854 343469462 /nfs/dbraw/zinc/46/94/62/343469462.db2.gz HYJOAVOZIBJNEH-UHFFFAOYSA-N 0 1 240.332 -0.056 10 0 BBAEMN C[C@H](Sc1nc[nH]n1)C(=O)N1CCNCC1 ZINC000043402870 177029757 /nfs/dbraw/zinc/02/97/57/177029757.db2.gz MTRUIPOUSMQRMC-ZETCQYMHSA-N 0 1 241.320 -0.283 10 0 BBAEMN C[C@@H](Sc1nc[nH]n1)C(=O)N1CCNCC1 ZINC000043402872 176010648 /nfs/dbraw/zinc/01/06/48/176010648.db2.gz MTRUIPOUSMQRMC-SSDOTTSWSA-N 0 1 241.320 -0.283 10 0 BBAEMN O=C(CSc1nc[nH]n1)N1CCNCC1 ZINC000043402874 182010204 /nfs/dbraw/zinc/01/02/04/182010204.db2.gz QJIOUKQOZPYITR-UHFFFAOYSA-N 0 1 227.293 -0.671 10 0 BBAEMN O=C(CSCCO)N1CCNCC1 ZINC000043403135 182008953 /nfs/dbraw/zinc/00/89/53/182008953.db2.gz BAUYGMLGSOUEIK-UHFFFAOYSA-N 0 1 204.295 -0.856 10 0 BBAEMN O=C(NCCO)[C@H]1NCCc2ccccc21 ZINC000043595092 182192328 /nfs/dbraw/zinc/19/23/28/182192328.db2.gz IFZUSFFHEKADQX-NSHDSACASA-N 0 1 220.272 -0.018 10 0 BBAEMN O=C(NCCO)[C@@H]1NCCc2ccccc21 ZINC000043595094 182191305 /nfs/dbraw/zinc/19/13/05/182191305.db2.gz IFZUSFFHEKADQX-LLVKDONJSA-N 0 1 220.272 -0.018 10 0 BBAEMN [NH3+][C@@H](CN1CCCSCC1)C(=O)[O-] ZINC000043700284 343709364 /nfs/dbraw/zinc/70/93/64/343709364.db2.gz KIBVVXAKPHGJLO-ZETCQYMHSA-N 0 1 204.295 -0.163 10 0 BBAEMN N[C@@H](C[N@H+]1CCCSCC1)C(=O)[O-] ZINC000043700284 343709363 /nfs/dbraw/zinc/70/93/63/343709363.db2.gz KIBVVXAKPHGJLO-ZETCQYMHSA-N 0 1 204.295 -0.163 10 0 BBAEMN [NH3+][C@H](CN1CCCSCC1)C(=O)[O-] ZINC000043700285 343709405 /nfs/dbraw/zinc/70/94/05/343709405.db2.gz KIBVVXAKPHGJLO-SSDOTTSWSA-N 0 1 204.295 -0.163 10 0 BBAEMN N[C@H](C[N@H+]1CCCSCC1)C(=O)[O-] ZINC000043700285 343709404 /nfs/dbraw/zinc/70/94/04/343709404.db2.gz KIBVVXAKPHGJLO-SSDOTTSWSA-N 0 1 204.295 -0.163 10 0 BBAEMN O=C(NC1CCC(O)CC1)[C@@H]1CNCCO1 ZINC000043707423 182101650 /nfs/dbraw/zinc/10/16/50/182101650.db2.gz FTOFJYBQYPOCBV-RTBKNWGFSA-N 0 1 228.292 -0.606 10 0 BBAEMN Cc1cc(NC(=O)[C@@H]2CNCCO2)on1 ZINC000043707425 178145737 /nfs/dbraw/zinc/14/57/37/178145737.db2.gz UPJOXHIRXXBGMR-ZETCQYMHSA-N 0 1 211.221 -0.090 10 0 BBAEMN Cc1cc(NC(=O)[C@H]2CNCCO2)on1 ZINC000043707426 178149426 /nfs/dbraw/zinc/14/94/26/178149426.db2.gz UPJOXHIRXXBGMR-SSDOTTSWSA-N 0 1 211.221 -0.090 10 0 BBAEMN COC[C@H](C)NC(=O)[C@@H]1CNCCO1 ZINC000043707487 411125529 /nfs/dbraw/zinc/12/55/29/411125529.db2.gz NBFOERXPVMESQA-YUMQZZPRSA-N 0 1 202.254 -0.874 10 0 BBAEMN COC[C@H](C)NC(=O)[C@H]1CNCCO1 ZINC000043707489 411125692 /nfs/dbraw/zinc/12/56/92/411125692.db2.gz NBFOERXPVMESQA-JGVFFNPUSA-N 0 1 202.254 -0.874 10 0 BBAEMN O=C(Nc1nncs1)[C@@H]1CNCCO1 ZINC000043707815 384201184 /nfs/dbraw/zinc/20/11/84/384201184.db2.gz AICLVQWEQAKVCE-YFKPBYRVSA-N 0 1 214.250 -0.535 10 0 BBAEMN O=C(Nc1nncs1)[C@H]1CNCCO1 ZINC000043707816 384202594 /nfs/dbraw/zinc/20/25/94/384202594.db2.gz AICLVQWEQAKVCE-RXMQYKEDSA-N 0 1 214.250 -0.535 10 0 BBAEMN COC1CCN(C(=O)[C@@H]2CNCCO2)CC1 ZINC000043707993 174026336 /nfs/dbraw/zinc/02/63/36/174026336.db2.gz XNUWBZIUBYAZSZ-JTQLQIEISA-N 0 1 228.292 -0.388 10 0 BBAEMN COC1CCN(C(=O)[C@H]2CNCCO2)CC1 ZINC000043707994 174027392 /nfs/dbraw/zinc/02/73/92/174027392.db2.gz XNUWBZIUBYAZSZ-SNVBAGLBSA-N 0 1 228.292 -0.388 10 0 BBAEMN C[C@@H]1COCCN1C(=O)[C@@H]1CNCCO1 ZINC000043708087 176335054 /nfs/dbraw/zinc/33/50/54/176335054.db2.gz SIGZEFJDSDPXEA-BDAKNGLRSA-N 0 1 214.265 -0.778 10 0 BBAEMN C[C@H]1COCCN1C(=O)[C@@H]1CNCCO1 ZINC000043708088 177290051 /nfs/dbraw/zinc/29/00/51/177290051.db2.gz SIGZEFJDSDPXEA-IUCAKERBSA-N 0 1 214.265 -0.778 10 0 BBAEMN C[C@@H]1COCCN1C(=O)[C@H]1CNCCO1 ZINC000043708089 176334488 /nfs/dbraw/zinc/33/44/88/176334488.db2.gz SIGZEFJDSDPXEA-RKDXNWHRSA-N 0 1 214.265 -0.778 10 0 BBAEMN C[C@H]1COCCN1C(=O)[C@H]1CNCCO1 ZINC000043708090 177290145 /nfs/dbraw/zinc/29/01/45/177290145.db2.gz SIGZEFJDSDPXEA-DTWKUNHWSA-N 0 1 214.265 -0.778 10 0 BBAEMN O=C(NC1CCOCC1)[C@@H]1CNCCO1 ZINC000043708217 182115660 /nfs/dbraw/zinc/11/56/60/182115660.db2.gz WTSOWSCZRPEUQQ-VIFPVBQESA-N 0 1 214.265 -0.730 10 0 BBAEMN CN(C(=O)[C@@H]1CNCCO1)C1CCOCC1 ZINC000043708219 172328692 /nfs/dbraw/zinc/32/86/92/172328692.db2.gz GXMXIECIJPHHJC-JTQLQIEISA-N 0 1 228.292 -0.388 10 0 BBAEMN CN(C(=O)[C@H]1CNCCO1)C1CCOCC1 ZINC000043708220 172334375 /nfs/dbraw/zinc/33/43/75/172334375.db2.gz GXMXIECIJPHHJC-SNVBAGLBSA-N 0 1 228.292 -0.388 10 0 BBAEMN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CNCCO1 ZINC000043708286 411125343 /nfs/dbraw/zinc/12/53/43/411125343.db2.gz QRMRTGKIPXGDFA-BBBLOLIVSA-N 0 1 228.292 -0.606 10 0 BBAEMN O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CNCCO1 ZINC000043708288 411125602 /nfs/dbraw/zinc/12/56/02/411125602.db2.gz QRMRTGKIPXGDFA-UTLUCORTSA-N 0 1 228.292 -0.606 10 0 BBAEMN O=C(NC[C@H]1CCOC1)[C@@H]1CNCCO1 ZINC000043709267 182243971 /nfs/dbraw/zinc/24/39/71/182243971.db2.gz NFUQESUJCOOTDY-BDAKNGLRSA-N 0 1 214.265 -0.873 10 0 BBAEMN O=C(NC[C@H]1CCOC1)[C@H]1CNCCO1 ZINC000043709271 182243515 /nfs/dbraw/zinc/24/35/15/182243515.db2.gz NFUQESUJCOOTDY-RKDXNWHRSA-N 0 1 214.265 -0.873 10 0 BBAEMN O=C(NC1CCC(O)CC1)[C@H]1CNCCO1 ZINC000043712086 182103340 /nfs/dbraw/zinc/10/33/40/182103340.db2.gz FTOFJYBQYPOCBV-UDNWOFFPSA-N 0 1 228.292 -0.606 10 0 BBAEMN O=C(Nc1cnccn1)[C@@H]1CNCCO1 ZINC000043713633 182393587 /nfs/dbraw/zinc/39/35/87/182393587.db2.gz YTFPRXIUGLKMMA-ZETCQYMHSA-N 0 1 208.221 -0.597 10 0 BBAEMN O=C(Nc1cnccn1)[C@H]1CNCCO1 ZINC000043713635 182394922 /nfs/dbraw/zinc/39/49/22/182394922.db2.gz YTFPRXIUGLKMMA-SSDOTTSWSA-N 0 1 208.221 -0.597 10 0 BBAEMN O=C(NCc1cn[nH]c1)[C@@H]1CNCCO1 ZINC000043799540 182269595 /nfs/dbraw/zinc/26/95/95/182269595.db2.gz YBLBIMOXBFQHKN-QMMMGPOBSA-N 0 1 210.237 -0.986 10 0 BBAEMN O=C(NCc1cn[nH]c1)[C@H]1CNCCO1 ZINC000043799542 182269803 /nfs/dbraw/zinc/26/98/03/182269803.db2.gz YBLBIMOXBFQHKN-MRVPVSSYSA-N 0 1 210.237 -0.986 10 0 BBAEMN Cc1n[nH]cc1CNC(=O)[C@@H]1CNCCO1 ZINC000043799562 179854429 /nfs/dbraw/zinc/85/44/29/179854429.db2.gz REWJVEQUJRIQCZ-VIFPVBQESA-N 0 1 224.264 -0.677 10 0 BBAEMN O=C(NCC[C@@H]1CCCO1)[C@@H]1CNCCO1 ZINC000043799713 487797041 /nfs/dbraw/zinc/79/70/41/487797041.db2.gz NZLBDVQDJFPJNC-UWVGGRQHSA-N 0 1 228.292 -0.340 10 0 BBAEMN O=C(NCC[C@H]1CCCO1)[C@H]1CNCCO1 ZINC000043799716 487796506 /nfs/dbraw/zinc/79/65/06/487796506.db2.gz NZLBDVQDJFPJNC-NXEZZACHSA-N 0 1 228.292 -0.340 10 0 BBAEMN O=C(NCC[C@@H]1CCCO1)[C@H]1CNCCO1 ZINC000043799718 487797243 /nfs/dbraw/zinc/79/72/43/487797243.db2.gz NZLBDVQDJFPJNC-VHSXEESVSA-N 0 1 228.292 -0.340 10 0 BBAEMN O=C(NCc1cc[nH]n1)[C@@H]1CNCCO1 ZINC000043801175 182249162 /nfs/dbraw/zinc/24/91/62/182249162.db2.gz OXASRVXSJODRPD-QMMMGPOBSA-N 0 1 210.237 -0.986 10 0 BBAEMN O=C(NCc1cc[nH]n1)[C@H]1CNCCO1 ZINC000043801178 182249211 /nfs/dbraw/zinc/24/92/11/182249211.db2.gz OXASRVXSJODRPD-MRVPVSSYSA-N 0 1 210.237 -0.986 10 0 BBAEMN CC1(C)COCCN1C(=O)[C@@H]1CNCCO1 ZINC000043801296 167970799 /nfs/dbraw/zinc/97/07/99/167970799.db2.gz FTADUINYNDZMOK-VIFPVBQESA-N 0 1 228.292 -0.388 10 0 BBAEMN CC1(C)COCCN1C(=O)[C@H]1CNCCO1 ZINC000043801298 167971188 /nfs/dbraw/zinc/97/11/88/167971188.db2.gz FTADUINYNDZMOK-SECBINFHSA-N 0 1 228.292 -0.388 10 0 BBAEMN O[C@@H]1CCC2(C[C@@H]1N1CCOCC1)OCCO2 ZINC000044115646 344395406 /nfs/dbraw/zinc/39/54/06/344395406.db2.gz QSXRWSSQOJKMBF-WDEREUQCSA-N 0 1 243.303 -0.025 10 0 BBAEMN O[C@@H]1CCC2(C[C@H]1N1CCOCC1)OCCO2 ZINC000044115649 344395451 /nfs/dbraw/zinc/39/54/51/344395451.db2.gz QSXRWSSQOJKMBF-GHMZBOCLSA-N 0 1 243.303 -0.025 10 0 BBAEMN O[C@H]1CCC2(C[C@@H]1N1CCOCC1)OCCO2 ZINC000044115652 344395390 /nfs/dbraw/zinc/39/53/90/344395390.db2.gz QSXRWSSQOJKMBF-QWRGUYRKSA-N 0 1 243.303 -0.025 10 0 BBAEMN O[C@H]1CCC2(C[C@H]1N1CCOCC1)OCCO2 ZINC000044115655 344395539 /nfs/dbraw/zinc/39/55/39/344395539.db2.gz QSXRWSSQOJKMBF-MNOVXSKESA-N 0 1 243.303 -0.025 10 0 BBAEMN CN(C)C(=O)CN[C@@]1(C)CCS(=O)(=O)C1 ZINC000044298978 172371027 /nfs/dbraw/zinc/37/10/27/172371027.db2.gz WMSSGXVDUXBOGU-VIFPVBQESA-N 0 1 234.321 -0.759 10 0 BBAEMN CN(C)C(=O)CN[C@]1(C)CCS(=O)(=O)C1 ZINC000044298982 172371831 /nfs/dbraw/zinc/37/18/31/172371831.db2.gz WMSSGXVDUXBOGU-SECBINFHSA-N 0 1 234.321 -0.759 10 0 BBAEMN C[N@H+]1CCC[C@H](NC(=O)NCC(=O)[O-])C1 ZINC000044372446 173044429 /nfs/dbraw/zinc/04/44/29/173044429.db2.gz JPXUFBQZIIEBJG-ZETCQYMHSA-N 0 1 215.253 -0.536 10 0 BBAEMN C[N@H+]1CCC[C@@H](NC(=O)NCC(=O)[O-])C1 ZINC000044372451 173020176 /nfs/dbraw/zinc/02/01/76/173020176.db2.gz JPXUFBQZIIEBJG-SSDOTTSWSA-N 0 1 215.253 -0.536 10 0 BBAEMN C[N@H+]1CCCC[C@@H]1CNC(=O)C(=O)[O-] ZINC000044566025 173006145 /nfs/dbraw/zinc/00/61/45/173006145.db2.gz HGODPKYXOYXHSP-SSDOTTSWSA-N 0 1 200.238 -0.329 10 0 BBAEMN C[N@H+]1CCCC[C@H]1CNC(=O)C(=O)[O-] ZINC000044566028 173010200 /nfs/dbraw/zinc/01/02/00/173010200.db2.gz HGODPKYXOYXHSP-ZETCQYMHSA-N 0 1 200.238 -0.329 10 0 BBAEMN CCOC(=O)CNC(=O)N1CCNCC1 ZINC000044605820 170222891 /nfs/dbraw/zinc/22/28/91/170222891.db2.gz VOFDFRDCRUMTOM-UHFFFAOYSA-N 0 1 215.253 -0.836 10 0 BBAEMN Cc1cc(CNC(=O)[C@@H]2CNCCO2)no1 ZINC000044727096 178013894 /nfs/dbraw/zinc/01/38/94/178013894.db2.gz UXVNDWLOFYQMLK-VIFPVBQESA-N 0 1 225.248 -0.412 10 0 BBAEMN Cc1cc(CNC(=O)[C@H]2CNCCO2)no1 ZINC000044727097 178015776 /nfs/dbraw/zinc/01/57/76/178015776.db2.gz UXVNDWLOFYQMLK-SECBINFHSA-N 0 1 225.248 -0.412 10 0 BBAEMN Cc1nn(C)c(N[C@@H](C)c2nn[nH]n2)c1N ZINC000044925038 180359889 /nfs/dbraw/zinc/35/98/89/180359889.db2.gz JQJXXIUADSFLDM-YFKPBYRVSA-N 0 1 222.256 -0.003 10 0 BBAEMN Cc1nn(C)c(N[C@H](C)c2nn[nH]n2)c1N ZINC000044925040 180360070 /nfs/dbraw/zinc/36/00/70/180360070.db2.gz JQJXXIUADSFLDM-RXMQYKEDSA-N 0 1 222.256 -0.003 10 0 BBAEMN Cc1nn(C)c(NCc2nn[nH]n2)c1N ZINC000044925794 180358994 /nfs/dbraw/zinc/35/89/94/180358994.db2.gz BPQSNOXGJZCOPE-UHFFFAOYSA-N 0 1 208.229 -0.564 10 0 BBAEMN [NH3+]C1(C(=O)NCc2nn[n-]n2)CCCCC1 ZINC000044932556 181327544 /nfs/dbraw/zinc/32/75/44/181327544.db2.gz RCUUZWTVUBXKBC-UHFFFAOYSA-N 0 1 224.268 -0.523 10 0 BBAEMN [NH3+]C1(C(=O)NCc2nn[n-]n2)CCCC1 ZINC000044932584 181328114 /nfs/dbraw/zinc/32/81/14/181328114.db2.gz WJBBYVAGMWZWSN-UHFFFAOYSA-N 0 1 210.241 -0.913 10 0 BBAEMN Cc1cc(CNC(=O)[C@@H]2CNCCO2)on1 ZINC000045007226 178014532 /nfs/dbraw/zinc/01/45/32/178014532.db2.gz BBOCUPSILHCHER-VIFPVBQESA-N 0 1 225.248 -0.412 10 0 BBAEMN Cc1cc(CNC(=O)[C@H]2CNCCO2)on1 ZINC000045007229 178015036 /nfs/dbraw/zinc/01/50/36/178015036.db2.gz BBOCUPSILHCHER-SECBINFHSA-N 0 1 225.248 -0.412 10 0 BBAEMN NC(=O)[C@@H](N)CN1CCc2ccccc21 ZINC000045372556 181264308 /nfs/dbraw/zinc/26/43/08/181264308.db2.gz HJSRPQWBIORYNP-VIFPVBQESA-N 0 1 205.261 -0.138 10 0 BBAEMN NC(=O)[C@H](N)CN1CCc2ccccc21 ZINC000045372559 181277541 /nfs/dbraw/zinc/27/75/41/181277541.db2.gz HJSRPQWBIORYNP-SECBINFHSA-N 0 1 205.261 -0.138 10 0 BBAEMN CCOC(=O)[C@H](N)CN1CCN(C)CC1 ZINC000045376210 170275569 /nfs/dbraw/zinc/27/55/69/170275569.db2.gz RGNSLJNTPWUPHX-SECBINFHSA-N 0 1 215.297 -0.876 10 0 BBAEMN CCOC(=O)[C@@H](N)CN1CCN(C)CC1 ZINC000045376212 170252729 /nfs/dbraw/zinc/25/27/29/170252729.db2.gz RGNSLJNTPWUPHX-VIFPVBQESA-N 0 1 215.297 -0.876 10 0 BBAEMN CCOC(=O)[C@H](N)CN(C)CCOC ZINC000045425009 170275264 /nfs/dbraw/zinc/27/52/64/170275264.db2.gz NTHAJIUNGOXWML-MRVPVSSYSA-N 0 1 204.270 -0.545 10 0 BBAEMN CCOC(=O)[C@@H](N)CN(C)CCOC ZINC000045425014 170252885 /nfs/dbraw/zinc/25/28/85/170252885.db2.gz NTHAJIUNGOXWML-QMMMGPOBSA-N 0 1 204.270 -0.545 10 0 BBAEMN NC(=O)[C@@H](N)Cn1cnc2ccccc21 ZINC000045434156 181265258 /nfs/dbraw/zinc/26/52/58/181265258.db2.gz DSXXDLXXNDVZPF-ZETCQYMHSA-N 0 1 204.233 -0.151 10 0 BBAEMN NC(=O)[C@H](N)Cn1cnc2ccccc21 ZINC000045434159 181277078 /nfs/dbraw/zinc/27/70/78/181277078.db2.gz DSXXDLXXNDVZPF-SSDOTTSWSA-N 0 1 204.233 -0.151 10 0 BBAEMN COC(=O)[C@](C)(N)CCCn1cncn1 ZINC000045435444 582879202 /nfs/dbraw/zinc/87/92/02/582879202.db2.gz JODOQIKVKRMIPU-SECBINFHSA-N 0 1 212.253 -0.051 10 0 BBAEMN COC(=O)[C@@](C)(N)CCCn1cncn1 ZINC000045435447 582879112 /nfs/dbraw/zinc/87/91/12/582879112.db2.gz JODOQIKVKRMIPU-VIFPVBQESA-N 0 1 212.253 -0.051 10 0 BBAEMN CCOC(=O)[C@](C)(N)CCn1cncn1 ZINC000045435866 582878994 /nfs/dbraw/zinc/87/89/94/582878994.db2.gz ZWJQVGZOLLFGQD-SECBINFHSA-N 0 1 212.253 -0.051 10 0 BBAEMN CCOC(=O)[C@@](C)(N)CCn1cncn1 ZINC000045435868 582879079 /nfs/dbraw/zinc/87/90/79/582879079.db2.gz ZWJQVGZOLLFGQD-VIFPVBQESA-N 0 1 212.253 -0.051 10 0 BBAEMN NC(=O)[C@@H](N)Cn1cc(Br)cn1 ZINC000045437308 181265151 /nfs/dbraw/zinc/26/51/51/181265151.db2.gz JZNALYSOTUDFKX-YFKPBYRVSA-N 0 1 233.069 -0.542 10 0 BBAEMN NC(=O)[C@H](N)Cn1cc(Br)cn1 ZINC000045437310 181277269 /nfs/dbraw/zinc/27/72/69/181277269.db2.gz JZNALYSOTUDFKX-RXMQYKEDSA-N 0 1 233.069 -0.542 10 0 BBAEMN CCc1c(C)nn(C[C@H](N)C(N)=O)c1C ZINC000045459048 582879837 /nfs/dbraw/zinc/87/98/37/582879837.db2.gz ONIOIPDLLVEJIG-VIFPVBQESA-N 0 1 210.281 -0.125 10 0 BBAEMN CCc1c(C)nn(C[C@@H](N)C(N)=O)c1C ZINC000045459050 582880025 /nfs/dbraw/zinc/88/00/25/582880025.db2.gz ONIOIPDLLVEJIG-SECBINFHSA-N 0 1 210.281 -0.125 10 0 BBAEMN Cc1nc(C)n(C[C@H](NC2CC2)C(N)=O)n1 ZINC000045459312 640564749 /nfs/dbraw/zinc/56/47/49/640564749.db2.gz FIEDCZAAMGDBIS-VIFPVBQESA-N 0 1 223.280 -0.499 10 0 BBAEMN Cc1nc(C)n(C[C@@H](NC2CC2)C(N)=O)n1 ZINC000045459313 640564196 /nfs/dbraw/zinc/56/41/96/640564196.db2.gz FIEDCZAAMGDBIS-SECBINFHSA-N 0 1 223.280 -0.499 10 0 BBAEMN NC(=O)[C@@H](N)Cn1ccc(C(F)(F)F)n1 ZINC000045459974 582879860 /nfs/dbraw/zinc/87/98/60/582879860.db2.gz JGGXTURNPANKPA-BYPYZUCNSA-N 0 1 222.170 -0.286 10 0 BBAEMN NC(=O)[C@H](N)Cn1ccc(C(F)(F)F)n1 ZINC000045459976 582880155 /nfs/dbraw/zinc/88/01/55/582880155.db2.gz JGGXTURNPANKPA-SCSAIBSYSA-N 0 1 222.170 -0.286 10 0 BBAEMN C[N@H+]1CC[C@H](NC(=O)NCC(=O)[O-])C1 ZINC000049087091 188298829 /nfs/dbraw/zinc/29/88/29/188298829.db2.gz DEJYHMXBZSJLNI-LURJTMIESA-N 0 1 201.226 -0.926 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)NCC(=O)[O-])C1 ZINC000049087094 173121280 /nfs/dbraw/zinc/12/12/80/173121280.db2.gz DEJYHMXBZSJLNI-ZCFIWIBFSA-N 0 1 201.226 -0.926 10 0 BBAEMN CC[N@H+]1CCC[C@H](NC(=O)C(=O)[O-])C1 ZINC000049231453 358677072 /nfs/dbraw/zinc/67/70/72/358677072.db2.gz XXILGHSZLJIRMM-ZETCQYMHSA-N 0 1 200.238 -0.329 10 0 BBAEMN CC[N@H+]1CCC[C@@H](NC(=O)C(=O)[O-])C1 ZINC000049231456 358677203 /nfs/dbraw/zinc/67/72/03/358677203.db2.gz XXILGHSZLJIRMM-SSDOTTSWSA-N 0 1 200.238 -0.329 10 0 BBAEMN COCCCNC(=O)CN[C@@H](C)C(=O)N(C)C ZINC000049283020 174237613 /nfs/dbraw/zinc/23/76/13/174237613.db2.gz HQIUPXTZOSWUNK-VIFPVBQESA-N 0 1 245.323 -0.795 10 0 BBAEMN COCCCNC(=O)CN[C@H](C)C(=O)N(C)C ZINC000049283023 174238084 /nfs/dbraw/zinc/23/80/84/174238084.db2.gz HQIUPXTZOSWUNK-SECBINFHSA-N 0 1 245.323 -0.795 10 0 BBAEMN Nc1nc2n(n1)C(=O)C(CCO)S2 ZINC000049474101 343599585 /nfs/dbraw/zinc/59/95/85/343599585.db2.gz NJYTVWNBRJGWOX-GSVOUGTGSA-N 0 1 200.223 -0.643 10 0 BBAEMN Nc1nc2n(n1)C(=O)C(CCO)S2 ZINC000049474102 343599616 /nfs/dbraw/zinc/59/96/16/343599616.db2.gz NJYTVWNBRJGWOX-VKHMYHEASA-N 0 1 200.223 -0.643 10 0 BBAEMN C[N@H+]1CCC[C@H](C(=O)NCC(=O)[O-])C1 ZINC000049474555 173038022 /nfs/dbraw/zinc/03/80/22/173038022.db2.gz NISYTMYPDAEKGO-ZETCQYMHSA-N 0 1 200.238 -0.471 10 0 BBAEMN C[N@H+]1CCC[C@@H](C(=O)NCC(=O)[O-])C1 ZINC000049474556 188298357 /nfs/dbraw/zinc/29/83/57/188298357.db2.gz NISYTMYPDAEKGO-SSDOTTSWSA-N 0 1 200.238 -0.471 10 0 BBAEMN CN1CCN(CCC[NH2+]CCC(=O)[O-])CC1 ZINC000049474889 173080689 /nfs/dbraw/zinc/08/06/89/173080689.db2.gz OUSIOTUPQKKPBH-UHFFFAOYSA-N 0 1 229.324 -0.312 10 0 BBAEMN C[N@H+]1CCC[C@H](C(=O)NCCC(=O)[O-])C1 ZINC000049477888 173039393 /nfs/dbraw/zinc/03/93/93/173039393.db2.gz UNZWKDXKGJTOQA-QMMMGPOBSA-N 0 1 214.265 -0.081 10 0 BBAEMN CN1CCN(CCC[NH2+]CC(=O)[O-])CC1 ZINC000049477987 173080830 /nfs/dbraw/zinc/08/08/30/173080830.db2.gz USQWPPFUFMLKGV-UHFFFAOYSA-N 0 1 215.297 -0.702 10 0 BBAEMN Cn1cc([N-]S(=O)(=O)[C@@H]2CCC[NH2+]C2)cn1 ZINC000049643461 180662091 /nfs/dbraw/zinc/66/20/91/180662091.db2.gz PMJOONWLRWMSFT-SECBINFHSA-N 0 1 244.320 -0.086 10 0 BBAEMN Cn1cc([N-]S(=O)(=O)C[C@H]2CCC[NH2+]2)cn1 ZINC000049643465 180662057 /nfs/dbraw/zinc/66/20/57/180662057.db2.gz LSZWVEIKXYAZJI-MRVPVSSYSA-N 0 1 244.320 -0.086 10 0 BBAEMN C[C@H](OC[C@@H]1CCOC1)C(=O)N1CCNCC1 ZINC000049690266 177020845 /nfs/dbraw/zinc/02/08/45/177020845.db2.gz VTZCRWUTKLREED-WDEREUQCSA-N 0 1 242.319 -0.140 10 0 BBAEMN C[C@@H](OC[C@@H]1CCOC1)C(=O)N1CCNCC1 ZINC000049690267 176003062 /nfs/dbraw/zinc/00/30/62/176003062.db2.gz VTZCRWUTKLREED-GHMZBOCLSA-N 0 1 242.319 -0.140 10 0 BBAEMN C[C@H](OC[C@H]1CCOC1)C(=O)N1CCNCC1 ZINC000049690268 177021939 /nfs/dbraw/zinc/02/19/39/177021939.db2.gz VTZCRWUTKLREED-QWRGUYRKSA-N 0 1 242.319 -0.140 10 0 BBAEMN C[C@@H](OC[C@H]1CCOC1)C(=O)N1CCNCC1 ZINC000049690269 176003465 /nfs/dbraw/zinc/00/34/65/176003465.db2.gz VTZCRWUTKLREED-MNOVXSKESA-N 0 1 242.319 -0.140 10 0 BBAEMN O=C(N1CCNCC1)N1CCS(=O)CC1 ZINC000049691656 182082803 /nfs/dbraw/zinc/08/28/03/182082803.db2.gz CYGFAXSBZBRZKN-UHFFFAOYSA-N 0 1 231.321 -0.924 10 0 BBAEMN O=S1(=O)CC[C@H](CNCc2ncc[nH]2)C1 ZINC000049715624 182912679 /nfs/dbraw/zinc/91/26/79/182912679.db2.gz IJWAQSHSYOYRBR-MRVPVSSYSA-N 0 1 229.305 -0.066 10 0 BBAEMN NCC(=O)NCC(=O)N1C[C@@H]2CC[C@H]1C2 ZINC000049716756 181351232 /nfs/dbraw/zinc/35/12/32/181351232.db2.gz FTSBZKYPZYCLKV-SFYZADRCSA-N 0 1 211.265 -0.928 10 0 BBAEMN NCC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1C2 ZINC000049716757 181352557 /nfs/dbraw/zinc/35/25/57/181352557.db2.gz FTSBZKYPZYCLKV-JGVFFNPUSA-N 0 1 211.265 -0.928 10 0 BBAEMN CCNC(=O)CN(C)C(=O)N1CCNCC1 ZINC000049726625 170053654 /nfs/dbraw/zinc/05/36/54/170053654.db2.gz FKZIWVGUOOXXSZ-UHFFFAOYSA-N 0 1 228.296 -0.921 10 0 BBAEMN O=C1NC[C@@H](CN2CCC[C@H](O)C2)O1 ZINC000049957239 384689531 /nfs/dbraw/zinc/68/95/31/384689531.db2.gz IOBCHKADYAQONY-YUMQZZPRSA-N 0 1 200.238 -0.449 10 0 BBAEMN O=C1NC[C@@H](CN2CCC[C@@H](O)C2)O1 ZINC000049957240 643571189 /nfs/dbraw/zinc/57/11/89/643571189.db2.gz IOBCHKADYAQONY-SFYZADRCSA-N 0 1 200.238 -0.449 10 0 BBAEMN COC(=O)C1CCN(C[C@@H]2CNC(=O)O2)CC1 ZINC000049957252 384690158 /nfs/dbraw/zinc/69/01/58/384690158.db2.gz TXVOLXNWAKZAPW-VIFPVBQESA-N 0 1 242.275 -0.020 10 0 BBAEMN COC(=O)C1CCN(C[C@H]2CNC(=O)O2)CC1 ZINC000049957253 384689878 /nfs/dbraw/zinc/68/98/78/384689878.db2.gz TXVOLXNWAKZAPW-SECBINFHSA-N 0 1 242.275 -0.020 10 0 BBAEMN COC(=O)CCCN(C)[C@@H](C)C(N)=O ZINC000050065187 643584090 /nfs/dbraw/zinc/58/40/90/643584090.db2.gz BHEQIMKEANJFJF-ZETCQYMHSA-N 0 1 202.254 -0.255 10 0 BBAEMN COC(=O)CCCN(C)[C@H](C)C(N)=O ZINC000050065188 643585570 /nfs/dbraw/zinc/58/55/70/643585570.db2.gz BHEQIMKEANJFJF-SSDOTTSWSA-N 0 1 202.254 -0.255 10 0 BBAEMN CCCN(CC(=O)OC)C[C@@H](C)C(N)=O ZINC000050066159 169099743 /nfs/dbraw/zinc/09/97/43/169099743.db2.gz SDDJACAMEMWRLK-MRVPVSSYSA-N 0 1 216.281 -0.007 10 0 BBAEMN CCCN(CC(=O)OC)C[C@H](C)C(N)=O ZINC000050066160 169099711 /nfs/dbraw/zinc/09/97/11/169099711.db2.gz SDDJACAMEMWRLK-QMMMGPOBSA-N 0 1 216.281 -0.007 10 0 BBAEMN Cc1cc2nnc([C@H](N)[C@@H](C)O)n2cn1 ZINC000050194617 178307257 /nfs/dbraw/zinc/30/72/57/178307257.db2.gz HIAIVSAAAUHMRE-HTRCEHHLSA-N 0 1 207.237 -0.187 10 0 BBAEMN Cc1cc2nnc([C@@H](N)[C@@H](C)O)n2cn1 ZINC000050194619 178307172 /nfs/dbraw/zinc/30/71/72/178307172.db2.gz HIAIVSAAAUHMRE-SVRRBLITSA-N 0 1 207.237 -0.187 10 0 BBAEMN Cc1cc2nnc([C@H](N)[C@H](C)O)n2cn1 ZINC000050194620 178307937 /nfs/dbraw/zinc/30/79/37/178307937.db2.gz HIAIVSAAAUHMRE-POYBYMJQSA-N 0 1 207.237 -0.187 10 0 BBAEMN Cc1cc2nnc([C@@H](N)[C@H](C)O)n2cn1 ZINC000050194622 178306844 /nfs/dbraw/zinc/30/68/44/178306844.db2.gz HIAIVSAAAUHMRE-XPUUQOCRSA-N 0 1 207.237 -0.187 10 0 BBAEMN Cc1cc2nnc([C@H](N)CCO)n2cn1 ZINC000050194744 178306630 /nfs/dbraw/zinc/30/66/30/178306630.db2.gz RGQQESPGTHWJMV-SSDOTTSWSA-N 0 1 207.237 -0.185 10 0 BBAEMN Cc1cc2nnc([C@@H](N)CCO)n2cn1 ZINC000050194745 178308067 /nfs/dbraw/zinc/30/80/67/178308067.db2.gz RGQQESPGTHWJMV-ZETCQYMHSA-N 0 1 207.237 -0.185 10 0 BBAEMN N[C@@H]1CS(=O)(=O)C[C@H]1N1CCSCC1 ZINC000050198827 181596848 /nfs/dbraw/zinc/59/68/48/181596848.db2.gz DQTQXOPUEBHWNS-HTQZYQBOSA-N 0 1 236.362 -0.841 10 0 BBAEMN N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCSCC1 ZINC000050198828 181595798 /nfs/dbraw/zinc/59/57/98/181595798.db2.gz DQTQXOPUEBHWNS-SFYZADRCSA-N 0 1 236.362 -0.841 10 0 BBAEMN NCc1cn([C@@H]2CCS(=O)(=O)C2)nn1 ZINC000050224457 539010425 /nfs/dbraw/zinc/01/04/25/539010425.db2.gz FMUIQAVPNAQRDF-SSDOTTSWSA-N 0 1 216.266 -0.904 10 0 BBAEMN NCc1cn([C@H]2CCS(=O)(=O)C2)nn1 ZINC000050224458 539010353 /nfs/dbraw/zinc/01/03/53/539010353.db2.gz FMUIQAVPNAQRDF-ZETCQYMHSA-N 0 1 216.266 -0.904 10 0 BBAEMN C[N@H+]1CC[C@H](NC(=O)C2(C(=O)[O-])CC2)C1 ZINC000050291827 173150840 /nfs/dbraw/zinc/15/08/40/173150840.db2.gz BJVODLWMDSBENL-ZETCQYMHSA-N 0 1 212.249 -0.329 10 0 BBAEMN C[N@H+]1CC[C@@H](NC(=O)C2(C(=O)[O-])CC2)C1 ZINC000050291829 173122303 /nfs/dbraw/zinc/12/23/03/173122303.db2.gz BJVODLWMDSBENL-SSDOTTSWSA-N 0 1 212.249 -0.329 10 0 BBAEMN CNC(=O)CN(C)C(=O)c1[nH]nc(C)c1N ZINC000050305606 173266264 /nfs/dbraw/zinc/26/62/64/173266264.db2.gz GKWMXDKENCZJTQ-UHFFFAOYSA-N 0 1 225.252 -0.882 10 0 BBAEMN Cc1n[nH]c(C(=O)N2CCC[C@H](O)C2)c1N ZINC000050305626 179814974 /nfs/dbraw/zinc/81/49/74/179814974.db2.gz PJDMXCHRGYUQFY-ZETCQYMHSA-N 0 1 224.264 -0.103 10 0 BBAEMN Cn1cc(CN[C@@H]2CCCNC2=O)cn1 ZINC000050394802 384201286 /nfs/dbraw/zinc/20/12/86/384201286.db2.gz ZZDBOLPSYJEDRM-SECBINFHSA-N 0 1 208.265 -0.212 10 0 BBAEMN Cn1cc(CN[C@H]2CCCNC2=O)cn1 ZINC000050394803 384201900 /nfs/dbraw/zinc/20/19/00/384201900.db2.gz ZZDBOLPSYJEDRM-VIFPVBQESA-N 0 1 208.265 -0.212 10 0 BBAEMN Cn1nccc1CN[C@@H]1CCCNC1=O ZINC000050395014 180844635 /nfs/dbraw/zinc/84/46/35/180844635.db2.gz XYEUSTIYHLCZAI-SECBINFHSA-N 0 1 208.265 -0.212 10 0 BBAEMN Cn1nccc1CN[C@H]1CCCNC1=O ZINC000050395015 384203484 /nfs/dbraw/zinc/20/34/84/384203484.db2.gz XYEUSTIYHLCZAI-VIFPVBQESA-N 0 1 208.265 -0.212 10 0 BBAEMN O=C(CN[C@H]1CCCNC1=O)N1CCCC1 ZINC000050396521 182801351 /nfs/dbraw/zinc/80/13/51/182801351.db2.gz ZSFSYFCCVIZMKC-VIFPVBQESA-N 0 1 225.292 -0.523 10 0 BBAEMN CC(C)(C)[C@H](N)C(=O)N[C@@H]1CCCNC1=O ZINC000050397689 187357112 /nfs/dbraw/zinc/35/71/12/187357112.db2.gz QRCPTSOOVIXMRL-HTQZYQBOSA-N 0 1 227.308 -0.245 10 0 BBAEMN CC(C)(C)[C@H](N)C(=O)N[C@H]1CCCNC1=O ZINC000050397690 187357982 /nfs/dbraw/zinc/35/79/82/187357982.db2.gz QRCPTSOOVIXMRL-JGVFFNPUSA-N 0 1 227.308 -0.245 10 0 BBAEMN NC(=O)[C@@H](N)Cn1ncc2ccccc21 ZINC000050528107 181264845 /nfs/dbraw/zinc/26/48/45/181264845.db2.gz MGPSZECOKLCDMM-QMMMGPOBSA-N 0 1 204.233 -0.151 10 0 BBAEMN NC(=O)[C@H](N)Cn1ncc2ccccc21 ZINC000050528110 181276671 /nfs/dbraw/zinc/27/66/71/181276671.db2.gz MGPSZECOKLCDMM-MRVPVSSYSA-N 0 1 204.233 -0.151 10 0 BBAEMN Cc1nn(C[C@H](N)C(N)=O)c(C)c1Cl ZINC000050588158 180390235 /nfs/dbraw/zinc/39/02/35/180390235.db2.gz MEPXIWRMFZVATP-LURJTMIESA-N 0 1 216.672 -0.034 10 0 BBAEMN Cc1nn(C[C@@H](N)C(N)=O)c(C)c1Cl ZINC000050588160 180390886 /nfs/dbraw/zinc/39/08/86/180390886.db2.gz MEPXIWRMFZVATP-ZCFIWIBFSA-N 0 1 216.672 -0.034 10 0 BBAEMN Cn1ccnc1NCCS(C)(=O)=O ZINC000050605995 343617110 /nfs/dbraw/zinc/61/71/10/343617110.db2.gz GODHQZJAPMJSSQ-UHFFFAOYSA-N 0 1 203.267 -0.123 10 0 BBAEMN CCn1cc[nH+]c1N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000050607565 172225519 /nfs/dbraw/zinc/22/55/19/172225519.db2.gz GFMKFVZYOVQQTQ-HTQZYQBOSA-N 0 1 225.248 -0.073 10 0 BBAEMN CCn1cc[nH+]c1N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000050607568 172226808 /nfs/dbraw/zinc/22/68/08/172226808.db2.gz GFMKFVZYOVQQTQ-JGVFFNPUSA-N 0 1 225.248 -0.073 10 0 BBAEMN CN1CCN(CCn2cc(N)cn2)CC1 ZINC000050614575 173082097 /nfs/dbraw/zinc/08/20/97/173082097.db2.gz AILCGCUGLRTGEN-UHFFFAOYSA-N 0 1 209.297 -0.287 10 0 BBAEMN NC(=O)[C@H]1CCCN1CCn1cc(N)cn1 ZINC000050614643 181282163 /nfs/dbraw/zinc/28/21/63/181282163.db2.gz HVXLBPHVLWXHQM-SECBINFHSA-N 0 1 223.280 -0.585 10 0 BBAEMN NC(=O)[C@@H]1CCCN1CCn1cc(N)cn1 ZINC000050614644 181268744 /nfs/dbraw/zinc/26/87/44/181268744.db2.gz HVXLBPHVLWXHQM-VIFPVBQESA-N 0 1 223.280 -0.585 10 0 BBAEMN CNC(=O)[C@@H]1CCCN1CCn1cc(N)cn1 ZINC000050614830 173298546 /nfs/dbraw/zinc/29/85/46/173298546.db2.gz ZGCUGZFIMJUSLO-JTQLQIEISA-N 0 1 237.307 -0.324 10 0 BBAEMN CNC(=O)[C@H]1CCCN1CCn1cc(N)cn1 ZINC000050614831 173307535 /nfs/dbraw/zinc/30/75/35/173307535.db2.gz ZGCUGZFIMJUSLO-SNVBAGLBSA-N 0 1 237.307 -0.324 10 0 BBAEMN CNC(=O)[C@H]1CCC[N@H+]1CCn1cc(N)cn1 ZINC000050614831 173307534 /nfs/dbraw/zinc/30/75/34/173307534.db2.gz ZGCUGZFIMJUSLO-SNVBAGLBSA-N 0 1 237.307 -0.324 10 0 BBAEMN CN1CCCN(C(=O)c2ccc(N)nn2)CC1 ZINC000050693372 173014147 /nfs/dbraw/zinc/01/41/47/173014147.db2.gz UBEJKWCMANLKHU-UHFFFAOYSA-N 0 1 235.291 -0.164 10 0 BBAEMN CN1CCC[C@H](NC(=O)c2ccc(N)nn2)C1 ZINC000050705824 173045675 /nfs/dbraw/zinc/04/56/75/173045675.db2.gz XWHPRYGXANEYAZ-QMMMGPOBSA-N 0 1 235.291 -0.117 10 0 BBAEMN CN1CCC[C@@H](NC(=O)c2ccc(N)nn2)C1 ZINC000050705825 173021477 /nfs/dbraw/zinc/02/14/77/173021477.db2.gz XWHPRYGXANEYAZ-MRVPVSSYSA-N 0 1 235.291 -0.117 10 0 BBAEMN CN1CC[C@@H](NC(=O)c2ccc(N)nn2)C1 ZINC000050709127 173123499 /nfs/dbraw/zinc/12/34/99/173123499.db2.gz PQMDLSWNHOUCPR-SSDOTTSWSA-N 0 1 221.264 -0.507 10 0 BBAEMN NC(=O)[C@@H](N)CN1Cc2ccccc2C1 ZINC000050912301 181264532 /nfs/dbraw/zinc/26/45/32/181264532.db2.gz BISITXMLSQOROM-JTQLQIEISA-N 0 1 205.261 -0.185 10 0 BBAEMN NC(=O)[C@H](N)CN1Cc2ccccc2C1 ZINC000050912302 181277494 /nfs/dbraw/zinc/27/74/94/181277494.db2.gz BISITXMLSQOROM-SNVBAGLBSA-N 0 1 205.261 -0.185 10 0 BBAEMN C[N@H+]1CCCN(C(=O)CC(=O)[O-])CC1 ZINC000050914000 173012103 /nfs/dbraw/zinc/01/21/03/173012103.db2.gz ZWTRIARLTZHWCS-UHFFFAOYSA-N 0 1 200.238 -0.375 10 0 BBAEMN O=C([O-])CC(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000050917165 384650683 /nfs/dbraw/zinc/65/06/83/384650683.db2.gz VHHMJJAKAZGQKC-MRVPVSSYSA-N 0 1 212.249 -0.232 10 0 BBAEMN O=C([O-])CC(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000050917167 384651671 /nfs/dbraw/zinc/65/16/71/384651671.db2.gz VHHMJJAKAZGQKC-QMMMGPOBSA-N 0 1 212.249 -0.232 10 0 BBAEMN C[N@H+]1CCC[C@H](NC(=O)CC(=O)[O-])C1 ZINC000050918977 173044952 /nfs/dbraw/zinc/04/49/52/173044952.db2.gz YMRDRWNNNGROAA-ZETCQYMHSA-N 0 1 200.238 -0.329 10 0 BBAEMN C[N@H+]1CCC[C@@H](NC(=O)CC(=O)[O-])C1 ZINC000050918979 173021566 /nfs/dbraw/zinc/02/15/66/173021566.db2.gz YMRDRWNNNGROAA-SSDOTTSWSA-N 0 1 200.238 -0.329 10 0 BBAEMN CNCc1nccn1CC(=O)NCCCOC ZINC000051004328 173397663 /nfs/dbraw/zinc/39/76/63/173397663.db2.gz ILBXWIIVMVBBLQ-UHFFFAOYSA-N 0 1 240.307 -0.245 10 0 BBAEMN CCNCc1nccn1CC(=O)NCCOC ZINC000051004988 170131838 /nfs/dbraw/zinc/13/18/38/170131838.db2.gz MQDOODDETSMLGU-UHFFFAOYSA-N 0 1 240.307 -0.245 10 0 BBAEMN NC(=O)[C@@H](N)CSc1ncnc2[nH]cnc21 ZINC000051037332 181265179 /nfs/dbraw/zinc/26/51/79/181265179.db2.gz GMBOTJLMHPTIDE-BYPYZUCNSA-N 0 1 238.276 -0.791 10 0 BBAEMN NC(=O)[C@H](N)CSc1ncnc2[nH]cnc21 ZINC000051037335 181276825 /nfs/dbraw/zinc/27/68/25/181276825.db2.gz GMBOTJLMHPTIDE-SCSAIBSYSA-N 0 1 238.276 -0.791 10 0 BBAEMN C[NH+]1CCN(C[C@@H]2CC[C@H](C(=O)[O-])O2)CC1 ZINC000051395115 173085439 /nfs/dbraw/zinc/08/54/39/173085439.db2.gz JVNRPBCYHLYUDD-VHSXEESVSA-N 0 1 228.292 -0.134 10 0 BBAEMN C[NH+]1CCN(C[C@H]2CC[C@H](C(=O)[O-])O2)CC1 ZINC000051395116 173085770 /nfs/dbraw/zinc/08/57/70/173085770.db2.gz JVNRPBCYHLYUDD-NXEZZACHSA-N 0 1 228.292 -0.134 10 0 BBAEMN C[NH+]1CCN(C[C@@H]2CC[C@@H](C(=O)[O-])O2)CC1 ZINC000051395117 173084963 /nfs/dbraw/zinc/08/49/63/173084963.db2.gz JVNRPBCYHLYUDD-UWVGGRQHSA-N 0 1 228.292 -0.134 10 0 BBAEMN C[NH+]1CCN(C[C@H]2CC[C@@H](C(=O)[O-])O2)CC1 ZINC000051395118 173086083 /nfs/dbraw/zinc/08/60/83/173086083.db2.gz JVNRPBCYHLYUDD-ZJUUUORDSA-N 0 1 228.292 -0.134 10 0 BBAEMN NCc1cccc(N2CCS(=O)(=O)CC2)n1 ZINC000051396998 132360479 /nfs/dbraw/zinc/36/04/79/132360479.db2.gz UDSMEHXPYRHBJV-UHFFFAOYSA-N 0 1 241.316 -0.225 10 0 BBAEMN NCc1ccc(N2CCS(=O)(=O)CC2)nn1 ZINC000051397004 132360418 /nfs/dbraw/zinc/36/04/18/132360418.db2.gz WYFNDDFJFBQKNS-UHFFFAOYSA-N 0 1 242.304 -0.830 10 0 BBAEMN C[C@H]1COCCN1CCC(=O)N1CCOCC1 ZINC000051687557 177291526 /nfs/dbraw/zinc/29/15/26/177291526.db2.gz WGHFJISACZUKSQ-NSHDSACASA-N 0 1 242.319 -0.044 10 0 BBAEMN C[C@@H]1C[C@@H](C)CCN1C(=O)CNC(=O)CN ZINC000051733020 177148127 /nfs/dbraw/zinc/14/81/27/177148127.db2.gz RMVMLLXBSCSDRO-DTWKUNHWSA-N 0 1 227.308 -0.292 10 0 BBAEMN C[C@@H]1CCN(C(=O)CNC(=O)CN)[C@@H](C)C1 ZINC000051733022 177354966 /nfs/dbraw/zinc/35/49/66/177354966.db2.gz RMVMLLXBSCSDRO-BDAKNGLRSA-N 0 1 227.308 -0.292 10 0 BBAEMN C[C@H]1CCN(C(=O)CNC(=O)CN)[C@@H](C)C1 ZINC000051733024 177147867 /nfs/dbraw/zinc/14/78/67/177147867.db2.gz RMVMLLXBSCSDRO-IUCAKERBSA-N 0 1 227.308 -0.292 10 0 BBAEMN NC(=O)[C@H]1CCC[N@@H+](C/C=C/C(=O)[O-])C1 ZINC000051859334 181281113 /nfs/dbraw/zinc/28/11/13/181281113.db2.gz PVYFZMFNFFBVGR-KHVHVRLGSA-N 0 1 212.249 -0.176 10 0 BBAEMN NC(=O)[C@@H]1CCC[N@@H+](C/C=C/C(=O)[O-])C1 ZINC000051859336 181269083 /nfs/dbraw/zinc/26/90/83/181269083.db2.gz PVYFZMFNFFBVGR-BYDTYLDUSA-N 0 1 212.249 -0.176 10 0 BBAEMN CNC(=O)[C@@H]1CCC[N@H+]1C/C=C/C(=O)[O-] ZINC000051859775 173298592 /nfs/dbraw/zinc/29/85/92/173298592.db2.gz SEWKFIVWUDUNLY-WGAJWPLOSA-N 0 1 212.249 -0.162 10 0 BBAEMN NC(=O)[C@@H]1CCCC[N@H+]1C/C=C/C(=O)[O-] ZINC000051859782 181268288 /nfs/dbraw/zinc/26/82/88/181268288.db2.gz HEKZFOOEKWQDOD-WGAJWPLOSA-N 0 1 212.249 -0.033 10 0 BBAEMN NC(=O)[C@H]1CCCC[N@H+]1C/C=C/C(=O)[O-] ZINC000051859784 181279349 /nfs/dbraw/zinc/27/93/49/181279349.db2.gz HEKZFOOEKWQDOD-RYEJSQLPSA-N 0 1 212.249 -0.033 10 0 BBAEMN CS(=O)(=O)[N-]c1ccc(C[NH3+])cn1 ZINC000051953033 386548452 /nfs/dbraw/zinc/54/84/52/386548452.db2.gz FEDHSJSHYJMGNU-UHFFFAOYSA-N 0 1 201.251 -0.088 10 0 BBAEMN Cc1cc(SC[C@H](N)C(N)=O)n(C)n1 ZINC000052311960 178218806 /nfs/dbraw/zinc/21/88/06/178218806.db2.gz MMFVBDOGRAFDLH-LURJTMIESA-N 0 1 214.294 -0.367 10 0 BBAEMN Cc1cc(SC[C@@H](N)C(N)=O)n(C)n1 ZINC000052311962 178218960 /nfs/dbraw/zinc/21/89/60/178218960.db2.gz MMFVBDOGRAFDLH-ZCFIWIBFSA-N 0 1 214.294 -0.367 10 0 BBAEMN CNCc1cc(CN2CCS(=O)CC2)on1 ZINC000052516269 173387285 /nfs/dbraw/zinc/38/72/85/173387285.db2.gz SMSQHHQMHXEOAL-UHFFFAOYSA-N 0 1 243.332 -0.042 10 0 BBAEMN COCC[C@@H]([NH3+])C(=O)N1CCC[N@@H+](C)CC1 ZINC000052791179 174391757 /nfs/dbraw/zinc/39/17/57/174391757.db2.gz FWOINOITBJTNHF-SNVBAGLBSA-N 0 1 229.324 -0.486 10 0 BBAEMN Cc1cc(N)cnc1NCCS(N)(=O)=O ZINC000052812736 188334120 /nfs/dbraw/zinc/33/41/20/188334120.db2.gz MPMWZNGOFFEZFH-UHFFFAOYSA-N 0 1 230.293 -0.327 10 0 BBAEMN CN(CC(=O)N1CCNCC1)c1cccnn1 ZINC000052831527 172606493 /nfs/dbraw/zinc/60/64/93/172606493.db2.gz MEOBTTBMQYQCEJ-UHFFFAOYSA-N 0 1 235.291 -0.655 10 0 BBAEMN O=C(NC1(CO)CCCC1)[C@@H]1CNCCO1 ZINC000053071983 182091174 /nfs/dbraw/zinc/09/11/74/182091174.db2.gz NVYUSFCZPBKDCH-VIFPVBQESA-N 0 1 228.292 -0.604 10 0 BBAEMN O=C(NC1(CO)CCCC1)[C@H]1CNCCO1 ZINC000053071984 182090474 /nfs/dbraw/zinc/09/04/74/182090474.db2.gz NVYUSFCZPBKDCH-SECBINFHSA-N 0 1 228.292 -0.604 10 0 BBAEMN COCC[C@@H]([NH3+])C(=O)N(C)[C@H]1CCC[N@@H+](C)C1 ZINC000053245747 174391951 /nfs/dbraw/zinc/39/19/51/174391951.db2.gz XACLZVYQHCYJEE-WDEREUQCSA-N 0 1 243.351 -0.097 10 0 BBAEMN COCC[C@@H]([NH3+])C(=O)N(C)[C@@H]1CCC[N@@H+](C)C1 ZINC000053245748 174392414 /nfs/dbraw/zinc/39/24/14/174392414.db2.gz XACLZVYQHCYJEE-GHMZBOCLSA-N 0 1 243.351 -0.097 10 0 BBAEMN CN(C(=O)NCC(=O)[O-])[C@H]1CCC[N@@H+](C)C1 ZINC000053249385 173044414 /nfs/dbraw/zinc/04/44/14/173044414.db2.gz YXRBKXGATOSBNA-QMMMGPOBSA-N 0 1 229.280 -0.193 10 0 BBAEMN CN(C(=O)C(=O)[O-])[C@H]1CCC[N@@H+](C)C1 ZINC000053250321 173044318 /nfs/dbraw/zinc/04/43/18/173044318.db2.gz HBJNKSXKSHJFRY-ZETCQYMHSA-N 0 1 200.238 -0.376 10 0 BBAEMN CN(C(=O)C(=O)[O-])[C@@H]1CCC[N@@H+](C)C1 ZINC000053250323 386541725 /nfs/dbraw/zinc/54/17/25/386541725.db2.gz HBJNKSXKSHJFRY-SSDOTTSWSA-N 0 1 200.238 -0.376 10 0 BBAEMN COCCOCCC(=O)N1CCNCC1 ZINC000053299411 174347980 /nfs/dbraw/zinc/34/79/80/174347980.db2.gz YLGIGJFJGBZHFY-UHFFFAOYSA-N 0 1 216.281 -0.529 10 0 BBAEMN O=c1ccn(CCNCc2ccco2)c(=O)[nH]1 ZINC000053526351 183003325 /nfs/dbraw/zinc/00/33/25/183003325.db2.gz MVGCLTJKNAZIKA-UHFFFAOYSA-N 0 1 235.243 -0.081 10 0 BBAEMN CNC(=O)NC(=O)[C@H](C)[N@@H+](C)[C@@H](C)C(=O)[O-] ZINC000054068333 173288283 /nfs/dbraw/zinc/28/82/83/173288283.db2.gz UBYPUSDERVMVHG-WDSKDSINSA-N 0 1 231.252 -0.765 10 0 BBAEMN CNC(=O)NC(=O)[C@H](C)[N@H+](C)[C@@H](C)C(=O)[O-] ZINC000054068333 173288282 /nfs/dbraw/zinc/28/82/82/173288282.db2.gz UBYPUSDERVMVHG-WDSKDSINSA-N 0 1 231.252 -0.765 10 0 BBAEMN CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)[C@@H](C)C(=O)[O-] ZINC000054068335 173287820 /nfs/dbraw/zinc/28/78/20/173287820.db2.gz UBYPUSDERVMVHG-RITPCOANSA-N 0 1 231.252 -0.765 10 0 BBAEMN CNC(=O)NC(=O)[C@@H](C)[N@H+](C)[C@@H](C)C(=O)[O-] ZINC000054068335 173287819 /nfs/dbraw/zinc/28/78/19/173287819.db2.gz UBYPUSDERVMVHG-RITPCOANSA-N 0 1 231.252 -0.765 10 0 BBAEMN C[N@H+]1CCCC[C@@H]1CNCc1nnn[n-]1 ZINC000054243765 173005066 /nfs/dbraw/zinc/00/50/66/173005066.db2.gz PEEUGGUKFMNTIS-MRVPVSSYSA-N 0 1 210.285 -0.226 10 0 BBAEMN C[N@@H+]1CCCC[C@@H]1CNCc1nnn[n-]1 ZINC000054243765 173005065 /nfs/dbraw/zinc/00/50/65/173005065.db2.gz PEEUGGUKFMNTIS-MRVPVSSYSA-N 0 1 210.285 -0.226 10 0 BBAEMN C[N@H+]1CCCC[C@H]1CNCc1nnn[n-]1 ZINC000054243766 173009288 /nfs/dbraw/zinc/00/92/88/173009288.db2.gz PEEUGGUKFMNTIS-QMMMGPOBSA-N 0 1 210.285 -0.226 10 0 BBAEMN C[N@@H+]1CCCC[C@H]1CNCc1nnn[n-]1 ZINC000054243766 173009287 /nfs/dbraw/zinc/00/92/87/173009287.db2.gz PEEUGGUKFMNTIS-QMMMGPOBSA-N 0 1 210.285 -0.226 10 0 BBAEMN C[N@H+]1CCC[C@H](CNCc2nn[n-]n2)C1 ZINC000054243767 173041209 /nfs/dbraw/zinc/04/12/09/173041209.db2.gz KMMFMUPQQHDCRQ-MRVPVSSYSA-N 0 1 210.285 -0.369 10 0 BBAEMN C[N@@H+]1CCC[C@H](CNCc2nn[n-]n2)C1 ZINC000054243767 173041207 /nfs/dbraw/zinc/04/12/07/173041207.db2.gz KMMFMUPQQHDCRQ-MRVPVSSYSA-N 0 1 210.285 -0.369 10 0 BBAEMN C[N@H+]1CCC[C@H](CNCc2nnn[n-]2)C1 ZINC000054243767 173041206 /nfs/dbraw/zinc/04/12/06/173041206.db2.gz KMMFMUPQQHDCRQ-MRVPVSSYSA-N 0 1 210.285 -0.369 10 0 BBAEMN O=C(C[C@H]1CCC[NH2+]C1)NCc1nn[n-]n1 ZINC000054309028 182028667 /nfs/dbraw/zinc/02/86/67/182028667.db2.gz VDPHLSMBIACCKP-SSDOTTSWSA-N 0 1 224.268 -0.794 10 0 BBAEMN O=C(C[C@@H]1CCC[NH2+]C1)NCc1nn[n-]n1 ZINC000054309029 182019717 /nfs/dbraw/zinc/01/97/17/182019717.db2.gz VDPHLSMBIACCKP-ZETCQYMHSA-N 0 1 224.268 -0.794 10 0 BBAEMN C[C@@H](CNC(=O)N1CC[NH+](C)CC1)C(=O)[O-] ZINC000054335473 175725190 /nfs/dbraw/zinc/72/51/90/175725190.db2.gz XYROQSDAPJRBAC-QMMMGPOBSA-N 0 1 229.280 -0.336 10 0 BBAEMN C[C@@H]1CNCCN1C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000054369681 176326186 /nfs/dbraw/zinc/32/61/86/176326186.db2.gz CDNRTFAUDBABMQ-RKDXNWHRSA-N 0 1 246.332 -0.759 10 0 BBAEMN C[C@H]1CNCCN1C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000054369682 177282748 /nfs/dbraw/zinc/28/27/48/177282748.db2.gz CDNRTFAUDBABMQ-DTWKUNHWSA-N 0 1 246.332 -0.759 10 0 BBAEMN C[C@@H]1CNCCN1C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000054369684 176327018 /nfs/dbraw/zinc/32/70/18/176327018.db2.gz CDNRTFAUDBABMQ-BDAKNGLRSA-N 0 1 246.332 -0.759 10 0 BBAEMN C[C@H]1CNCCN1C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000054369686 177284306 /nfs/dbraw/zinc/28/43/06/177284306.db2.gz CDNRTFAUDBABMQ-IUCAKERBSA-N 0 1 246.332 -0.759 10 0 BBAEMN C[C@@H]1CNCCN1C(=O)C1=COCCO1 ZINC000054370524 176325313 /nfs/dbraw/zinc/32/53/13/176325313.db2.gz FXJKCPPRSCLYQI-MRVPVSSYSA-N 0 1 212.249 -0.305 10 0 BBAEMN C[C@H]1CNCCN1C(=O)C1=COCCO1 ZINC000054370525 177282368 /nfs/dbraw/zinc/28/23/68/177282368.db2.gz FXJKCPPRSCLYQI-QMMMGPOBSA-N 0 1 212.249 -0.305 10 0 BBAEMN C[C@@H]1CNCCN1C(=O)[C@H]1CSC(=O)N1 ZINC000054370548 176327300 /nfs/dbraw/zinc/32/73/00/176327300.db2.gz PDLNEKJLFIHOPO-RNFRBKRXSA-N 0 1 229.305 -0.368 10 0 BBAEMN C[C@H]1CNCCN1C(=O)[C@H]1CSC(=O)N1 ZINC000054370550 177283908 /nfs/dbraw/zinc/28/39/08/177283908.db2.gz PDLNEKJLFIHOPO-NKWVEPMBSA-N 0 1 229.305 -0.368 10 0 BBAEMN C[C@@H]1CNCCN1C(=O)c1c[nH]c(=O)cn1 ZINC000054370578 176327007 /nfs/dbraw/zinc/32/70/07/176327007.db2.gz HWULNQHIZUOZTD-SSDOTTSWSA-N 0 1 222.248 -0.796 10 0 BBAEMN C[C@H]1CNCCN1C(=O)c1c[nH]c(=O)cn1 ZINC000054370580 177284128 /nfs/dbraw/zinc/28/41/28/177284128.db2.gz HWULNQHIZUOZTD-ZETCQYMHSA-N 0 1 222.248 -0.796 10 0 BBAEMN C[C@@H]1CNCCN1C(=O)c1c[nH]c(=O)[nH]1 ZINC000054370582 176327238 /nfs/dbraw/zinc/32/72/38/176327238.db2.gz UOMCHZLRJIGUMI-ZCFIWIBFSA-N 0 1 210.237 -0.863 10 0 BBAEMN C[C@H]1CNCCN1C(=O)c1c[nH]c(=O)[nH]1 ZINC000054370583 177283749 /nfs/dbraw/zinc/28/37/49/177283749.db2.gz UOMCHZLRJIGUMI-LURJTMIESA-N 0 1 210.237 -0.863 10 0 BBAEMN C[C@@H]1C[NH2+]CCN1S(=O)(=O)CCC(=O)[O-] ZINC000054370945 176327835 /nfs/dbraw/zinc/32/78/35/176327835.db2.gz HCLDGIFLJBSBRE-SSDOTTSWSA-N 0 1 236.293 -0.915 10 0 BBAEMN C[C@H]1C[NH2+]CCN1S(=O)(=O)CCC(=O)[O-] ZINC000054370947 177284605 /nfs/dbraw/zinc/28/46/05/177284605.db2.gz HCLDGIFLJBSBRE-ZETCQYMHSA-N 0 1 236.293 -0.915 10 0 BBAEMN C[C@@H](C(=O)[O-])S(=O)(=O)N1CC[NH2+]C[C@@H]1C ZINC000054370969 177284988 /nfs/dbraw/zinc/28/49/88/177284988.db2.gz GJLFLWHFPFUKPA-BQBZGAKWSA-N 0 1 236.293 -0.917 10 0 BBAEMN NCc1nccnc1N1CCC(O)CC1 ZINC000054376898 132364401 /nfs/dbraw/zinc/36/44/01/132364401.db2.gz SEDAELMSOPHUQO-UHFFFAOYSA-N 0 1 208.265 -0.104 10 0 BBAEMN CNC(=O)CN(C)c1nccnc1CN ZINC000054377167 173271205 /nfs/dbraw/zinc/27/12/05/173271205.db2.gz ZGYRKRVEIJWIGD-UHFFFAOYSA-N 0 1 209.253 -0.883 10 0 BBAEMN CN(C)C(=O)CN(C)c1nccnc1CN ZINC000054377171 172364476 /nfs/dbraw/zinc/36/44/76/172364476.db2.gz RDJJIQJPPLTASG-UHFFFAOYSA-N 0 1 223.280 -0.540 10 0 BBAEMN CNC(=O)C1CCN(c2nccnc2CN)CC1 ZINC000054377348 132364602 /nfs/dbraw/zinc/36/46/02/132364602.db2.gz INVGMIDEZGFJMC-UHFFFAOYSA-N 0 1 249.318 -0.102 10 0 BBAEMN NCc1nccnc1N1CCC[C@@H]1CO ZINC000054377507 181505052 /nfs/dbraw/zinc/50/50/52/181505052.db2.gz ZVPAPBLOJCRUAD-MRVPVSSYSA-N 0 1 208.265 -0.104 10 0 BBAEMN CC(C)NC(=O)CN(C)c1nccnc1CN ZINC000054377927 167052804 /nfs/dbraw/zinc/05/28/04/167052804.db2.gz SFSJSWRRIFUJGB-UHFFFAOYSA-N 0 1 237.307 -0.104 10 0 BBAEMN CN1CCC[C@H](NC(=O)c2nonc2N)C1 ZINC000054432063 173046561 /nfs/dbraw/zinc/04/65/61/173046561.db2.gz LGSBNHIFFMQMCS-LURJTMIESA-N 0 1 225.252 -0.524 10 0 BBAEMN CN1CCC[C@@H](NC(=O)c2nonc2N)C1 ZINC000054432065 173020564 /nfs/dbraw/zinc/02/05/64/173020564.db2.gz LGSBNHIFFMQMCS-ZCFIWIBFSA-N 0 1 225.252 -0.524 10 0 BBAEMN CN1CC[C@@H](NC(=O)c2nonc2N)C1 ZINC000054432357 173123869 /nfs/dbraw/zinc/12/38/69/173123869.db2.gz BHKUZPDJVCAWHM-RXMQYKEDSA-N 0 1 211.225 -0.914 10 0 BBAEMN CN1CCCC[C@@H]1CNC(=O)c1nonc1N ZINC000054432509 173004658 /nfs/dbraw/zinc/00/46/58/173004658.db2.gz VJZVDLVISUZPBX-SSDOTTSWSA-N 0 1 239.279 -0.134 10 0 BBAEMN CN1CCCC[C@H]1CNC(=O)c1nonc1N ZINC000054432511 173009276 /nfs/dbraw/zinc/00/92/76/173009276.db2.gz VJZVDLVISUZPBX-ZETCQYMHSA-N 0 1 239.279 -0.134 10 0 BBAEMN CC(C)N(C)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492858 188126656 /nfs/dbraw/zinc/12/66/56/188126656.db2.gz ZJWQAQXYDYBORZ-JGVFFNPUSA-N 0 1 206.311 -0.549 10 0 BBAEMN CC(C)N(C)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492861 369074084 /nfs/dbraw/zinc/07/40/84/369074084.db2.gz ZJWQAQXYDYBORZ-YUMQZZPRSA-N 0 1 206.311 -0.549 10 0 BBAEMN CCN(C1CC1)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492904 388594289 /nfs/dbraw/zinc/59/42/89/388594289.db2.gz WTZPDXHJIMCWEG-DTWKUNHWSA-N 0 1 218.322 -0.405 10 0 BBAEMN CCN(C1CC1)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492905 388593832 /nfs/dbraw/zinc/59/38/32/388593832.db2.gz WTZPDXHJIMCWEG-IUCAKERBSA-N 0 1 218.322 -0.405 10 0 BBAEMN CN(C1CC1)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492907 388594218 /nfs/dbraw/zinc/59/42/18/388594218.db2.gz ZTSLIKVUSAQVBB-JGVFFNPUSA-N 0 1 204.295 -0.795 10 0 BBAEMN CN(C1CC1)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492910 388594236 /nfs/dbraw/zinc/59/42/36/388594236.db2.gz ZTSLIKVUSAQVBB-YUMQZZPRSA-N 0 1 204.295 -0.795 10 0 BBAEMN CCN(C(C)C)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492912 388594212 /nfs/dbraw/zinc/59/42/12/388594212.db2.gz BEOSXGSEAVYFAB-DTWKUNHWSA-N 0 1 220.338 -0.159 10 0 BBAEMN CCN(C(C)C)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492914 385448682 /nfs/dbraw/zinc/44/86/82/385448682.db2.gz BEOSXGSEAVYFAB-IUCAKERBSA-N 0 1 220.338 -0.159 10 0 BBAEMN CCCN(CC)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492924 169132649 /nfs/dbraw/zinc/13/26/49/169132649.db2.gz QNOXGEKOIUYKFE-DTWKUNHWSA-N 0 1 220.338 -0.157 10 0 BBAEMN CCCN(CC)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492926 169131722 /nfs/dbraw/zinc/13/17/22/169131722.db2.gz QNOXGEKOIUYKFE-IUCAKERBSA-N 0 1 220.338 -0.157 10 0 BBAEMN CCCN(C1CC1)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492931 169091373 /nfs/dbraw/zinc/09/13/73/169091373.db2.gz UYCWUEKCEOLORQ-VHSXEESVSA-N 0 1 232.349 -0.015 10 0 BBAEMN CCCN(C1CC1)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492933 169091983 /nfs/dbraw/zinc/09/19/83/169091983.db2.gz UYCWUEKCEOLORQ-UWVGGRQHSA-N 0 1 232.349 -0.015 10 0 BBAEMN CCCN(C)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492936 169086970 /nfs/dbraw/zinc/08/69/70/169086970.db2.gz MYTNDPUOXMLVEM-JGVFFNPUSA-N 0 1 206.311 -0.548 10 0 BBAEMN CCCN(C)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492938 169087839 /nfs/dbraw/zinc/08/78/39/169087839.db2.gz MYTNDPUOXMLVEM-YUMQZZPRSA-N 0 1 206.311 -0.548 10 0 BBAEMN CC(C)CN(C)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492940 166943631 /nfs/dbraw/zinc/94/36/31/166943631.db2.gz JQRVSPYMYFCCHH-DTWKUNHWSA-N 0 1 220.338 -0.302 10 0 BBAEMN CC(C)CN(C)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492942 347431081 /nfs/dbraw/zinc/43/10/81/347431081.db2.gz JQRVSPYMYFCCHH-IUCAKERBSA-N 0 1 220.338 -0.302 10 0 BBAEMN CC[C@H](C)N(C)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054492946 347430773 /nfs/dbraw/zinc/43/07/73/347430773.db2.gz ONGLIEBYHOLJLQ-XHNCKOQMSA-N 0 1 220.338 -0.159 10 0 BBAEMN COC1CCN([C@@H]2CS(=O)(=O)C[C@@H]2N)CC1 ZINC000054492964 174030249 /nfs/dbraw/zinc/03/02/49/174030249.db2.gz QCYIBGPXNLLJLT-VHSXEESVSA-N 0 1 248.348 -0.779 10 0 BBAEMN COC1CCN([C@H]2CS(=O)(=O)C[C@@H]2N)CC1 ZINC000054492967 174032748 /nfs/dbraw/zinc/03/27/48/174032748.db2.gz QCYIBGPXNLLJLT-UWVGGRQHSA-N 0 1 248.348 -0.779 10 0 BBAEMN COC1CCN([C@@H]2CS(=O)(=O)C[C@H]2N)CC1 ZINC000054492969 174031291 /nfs/dbraw/zinc/03/12/91/174031291.db2.gz QCYIBGPXNLLJLT-NXEZZACHSA-N 0 1 248.348 -0.779 10 0 BBAEMN COC1CCN([C@H]2CS(=O)(=O)C[C@H]2N)CC1 ZINC000054492970 174031716 /nfs/dbraw/zinc/03/17/16/174031716.db2.gz QCYIBGPXNLLJLT-ZJUUUORDSA-N 0 1 248.348 -0.779 10 0 BBAEMN CN([C@@H]1CS(=O)(=O)C[C@@H]1N)C1CCOCC1 ZINC000054493047 172597909 /nfs/dbraw/zinc/59/79/09/172597909.db2.gz YDSXDYONZWSPDG-VHSXEESVSA-N 0 1 248.348 -0.779 10 0 BBAEMN C[C@@H]1CCCN1[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493086 369073778 /nfs/dbraw/zinc/07/37/78/369073778.db2.gz WKYBKJMWOZQDTD-HRDYMLBCSA-N 0 1 218.322 -0.405 10 0 BBAEMN CN(CC1CC1)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493094 369073897 /nfs/dbraw/zinc/07/38/97/369073897.db2.gz YFEOSAQLIRKXHH-DTWKUNHWSA-N 0 1 218.322 -0.548 10 0 BBAEMN CN(CC1CC1)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493096 388594074 /nfs/dbraw/zinc/59/40/74/388594074.db2.gz YFEOSAQLIRKXHH-IUCAKERBSA-N 0 1 218.322 -0.548 10 0 BBAEMN O=C([O-])[C@H](NC(=O)[C@@H]1CSC[NH2+]1)C1CC1 ZINC000054523732 182284923 /nfs/dbraw/zinc/28/49/23/182284923.db2.gz CMDKTWSLTLEXSL-NKWVEPMBSA-N 0 1 230.289 -0.372 10 0 BBAEMN O=C([O-])[C@@H](NC(=O)[C@H]1CSC[NH2+]1)C1CC1 ZINC000054523733 182322448 /nfs/dbraw/zinc/32/24/48/182322448.db2.gz CMDKTWSLTLEXSL-RQJHMYQMSA-N 0 1 230.289 -0.372 10 0 BBAEMN O=C([O-])[C@H](NC(=O)[C@H]1CSC[NH2+]1)C1CC1 ZINC000054523734 182284507 /nfs/dbraw/zinc/28/45/07/182284507.db2.gz CMDKTWSLTLEXSL-RNFRBKRXSA-N 0 1 230.289 -0.372 10 0 BBAEMN COCCn1cnnc1[C@@H]1CNCCO1 ZINC000054526090 188300948 /nfs/dbraw/zinc/30/09/48/188300948.db2.gz CRDCRESERIAUMC-QMMMGPOBSA-N 0 1 212.253 -0.415 10 0 BBAEMN C[NH+]1CCN(c2nccnc2C(=O)[O-])CC1 ZINC000054532787 132364897 /nfs/dbraw/zinc/36/48/97/132364897.db2.gz VTLDPXCRELNGJC-UHFFFAOYSA-N 0 1 222.248 -0.073 10 0 BBAEMN CNCc1nnnn1C[C@@H]1CCCCO1 ZINC000054747054 173399077 /nfs/dbraw/zinc/39/90/77/173399077.db2.gz HMLCCLSCUPKUML-QMMMGPOBSA-N 0 1 211.269 -0.038 10 0 BBAEMN CNCc1nnnn1C[C@H]1CCCCO1 ZINC000054747055 173398345 /nfs/dbraw/zinc/39/83/45/173398345.db2.gz HMLCCLSCUPKUML-MRVPVSSYSA-N 0 1 211.269 -0.038 10 0 BBAEMN CCCNCc1nnnn1CCOCCOC ZINC000054747179 169269272 /nfs/dbraw/zinc/26/92/72/169269272.db2.gz VTPOQLGFKFXSEF-UHFFFAOYSA-N 0 1 243.311 -0.164 10 0 BBAEMN CNCc1nnnn1C[C@@H]1CCCOC1 ZINC000054747693 173398816 /nfs/dbraw/zinc/39/88/16/173398816.db2.gz OJVIZXGHJRKIIL-QMMMGPOBSA-N 0 1 211.269 -0.181 10 0 BBAEMN CNCc1nnnn1C[C@H]1CCCOC1 ZINC000054747695 173398883 /nfs/dbraw/zinc/39/88/83/173398883.db2.gz OJVIZXGHJRKIIL-MRVPVSSYSA-N 0 1 211.269 -0.181 10 0 BBAEMN c1cc(CNC[C@@H]2COCCO2)ncn1 ZINC000054789724 183350253 /nfs/dbraw/zinc/35/02/53/183350253.db2.gz FONQXMWWNHONLS-SNVBAGLBSA-N 0 1 209.249 -0.018 10 0 BBAEMN c1cc(CNC[C@H]2COCCO2)ncn1 ZINC000054789725 183351880 /nfs/dbraw/zinc/35/18/80/183351880.db2.gz FONQXMWWNHONLS-JTQLQIEISA-N 0 1 209.249 -0.018 10 0 BBAEMN Cc1nccc(CNCc2nn[nH]n2)n1 ZINC000054790883 180190970 /nfs/dbraw/zinc/19/09/70/180190970.db2.gz PWNTTXBEBWEWMD-UHFFFAOYSA-N 0 1 205.225 -0.412 10 0 BBAEMN C[NH+]1CCN(c2nccc(C(=O)[O-])n2)CC1 ZINC000054792694 132365021 /nfs/dbraw/zinc/36/50/21/132365021.db2.gz OUJKELZTVBNIOJ-UHFFFAOYSA-N 0 1 222.248 -0.073 10 0 BBAEMN Cc1nc[nH]c1CN[C@@H]1CCS(=O)(=O)C1 ZINC000054793474 180122505 /nfs/dbraw/zinc/12/25/05/180122505.db2.gz XFFHKSLWTKCWAK-MRVPVSSYSA-N 0 1 229.305 -0.005 10 0 BBAEMN Cc1nc[nH]c1CN[C@H]1CCS(=O)(=O)C1 ZINC000054793476 180122510 /nfs/dbraw/zinc/12/25/10/180122510.db2.gz XFFHKSLWTKCWAK-QMMMGPOBSA-N 0 1 229.305 -0.005 10 0 BBAEMN NNc1cc2c(nn1)CCS(=O)(=O)C2 ZINC000054931306 345564792 /nfs/dbraw/zinc/56/47/92/345564792.db2.gz QMKWVGXLGUAMHW-UHFFFAOYSA-N 0 1 214.250 -0.767 10 0 BBAEMN Cc1nccc(NCC(=O)N2CCNCC2)n1 ZINC000054936754 180197838 /nfs/dbraw/zinc/19/78/38/180197838.db2.gz KBNZNSAXENHHQI-UHFFFAOYSA-N 0 1 235.291 -0.371 10 0 BBAEMN Cc1nccc(N(C)CC(=O)N2CCNCC2)n1 ZINC000054936762 188221757 /nfs/dbraw/zinc/22/17/57/188221757.db2.gz MXJMVXUAQNLEBM-UHFFFAOYSA-N 0 1 249.318 -0.347 10 0 BBAEMN Nc1nc(C(=O)Nc2nncs2)n[nH]1 ZINC000055164505 388596580 /nfs/dbraw/zinc/59/65/80/388596580.db2.gz VMPKBVLFUVQTKK-UHFFFAOYSA-N 0 1 211.210 -0.509 10 0 BBAEMN CN1CCCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055164529 173015362 /nfs/dbraw/zinc/01/53/62/173015362.db2.gz MKHSFFPOOAQZIC-UHFFFAOYSA-N 0 1 224.268 -0.835 10 0 BBAEMN CN1CCC[C@H](NC(=O)c2nc(N)n[nH]2)C1 ZINC000055169012 173046837 /nfs/dbraw/zinc/04/68/37/173046837.db2.gz CZDYXONDKBTNPC-LURJTMIESA-N 0 1 224.268 -0.789 10 0 BBAEMN CN1CCC[C@@H](NC(=O)c2nc(N)n[nH]2)C1 ZINC000055169014 173020996 /nfs/dbraw/zinc/02/09/96/173020996.db2.gz CZDYXONDKBTNPC-ZCFIWIBFSA-N 0 1 224.268 -0.789 10 0 BBAEMN CN(C(=O)c1nc(N)n[nH]1)[C@H]1CCCN(C)C1 ZINC000055169806 173044121 /nfs/dbraw/zinc/04/41/21/173044121.db2.gz FKUBJTWFDUHKCK-ZETCQYMHSA-N 0 1 238.295 -0.447 10 0 BBAEMN CN(C(=O)c1nc(N)n[nH]1)[C@@H]1CCCN(C)C1 ZINC000055169809 188301003 /nfs/dbraw/zinc/30/10/03/188301003.db2.gz FKUBJTWFDUHKCK-SSDOTTSWSA-N 0 1 238.295 -0.447 10 0 BBAEMN Cc1nc(N)sc1C(=O)NCc1nn[nH]n1 ZINC000055175967 187271776 /nfs/dbraw/zinc/27/17/76/187271776.db2.gz ORIXRQLPAJNVCT-UHFFFAOYSA-N 0 1 239.264 -0.523 10 0 BBAEMN Nc1nc(C(=O)N2CCNCC2)cs1 ZINC000055185492 388596614 /nfs/dbraw/zinc/59/66/14/388596614.db2.gz DRMJAOCYWGPKGC-UHFFFAOYSA-N 0 1 212.278 -0.229 10 0 BBAEMN Cc1nc(N2CC[C@H]([NH3+])C2)[n-]c(=O)c1CCO ZINC000057329870 180003940 /nfs/dbraw/zinc/00/39/40/180003940.db2.gz JAZJYKGPSLWWST-QMMMGPOBSA-N 0 1 238.291 -0.849 10 0 BBAEMN Cc1nc(N2CC[C@@H]([NH3+])C2)[n-]c(=O)c1CCO ZINC000057329873 180003389 /nfs/dbraw/zinc/00/33/89/180003389.db2.gz JAZJYKGPSLWWST-MRVPVSSYSA-N 0 1 238.291 -0.849 10 0 BBAEMN COCCNc1nc(=NN)cc(COC)[nH]1 ZINC000057331671 523965538 /nfs/dbraw/zinc/96/55/38/523965538.db2.gz WBMVOWXTBVOZLR-UHFFFAOYSA-N 0 1 227.268 -0.033 10 0 BBAEMN CC(=O)Nc1ccc(O)c(S(N)(=O)=O)c1 ZINC000057340259 519727832 /nfs/dbraw/zinc/72/78/32/519727832.db2.gz KHUZJGJFFZPWJP-UHFFFAOYSA-N 0 1 230.245 -0.002 10 0 BBAEMN Cn1cnc2nc(=O)[n-]c(NCC[NH3+])c21 ZINC000057347004 527504523 /nfs/dbraw/zinc/50/45/23/527504523.db2.gz ZOXVLBZXDDRUSK-UHFFFAOYSA-N 0 1 208.225 -0.561 10 0 BBAEMN Cn1cnc2nc(=O)[n-]c(N3CC[NH2+]CC3)c21 ZINC000057347016 527503695 /nfs/dbraw/zinc/50/36/95/527503695.db2.gz YVRANCLTUMFJRS-UHFFFAOYSA-N 0 1 234.263 -0.522 10 0 BBAEMN Cc1cccn(CC(=O)N2CCNCC2)c1=O ZINC000057878190 179351930 /nfs/dbraw/zinc/35/19/30/179351930.db2.gz ZWCFHIOIEZCLMU-UHFFFAOYSA-N 0 1 235.287 -0.411 10 0 BBAEMN CC(=O)NC[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000058010006 188301946 /nfs/dbraw/zinc/30/19/46/188301946.db2.gz DTBMVEVSRDGZQA-MRVPVSSYSA-N 0 1 200.238 -0.123 10 0 BBAEMN C[C@H]([NH3+])c1nnc([N-]S(C)(=O)=O)s1 ZINC000058231520 176782596 /nfs/dbraw/zinc/78/25/96/176782596.db2.gz NWPJLDYTWBVUIY-VKHMYHEASA-N 0 1 222.295 -0.071 10 0 BBAEMN CC(C)S(=O)(=O)CCC(=O)N1CCNCC1 ZINC000058261017 167317066 /nfs/dbraw/zinc/31/70/66/167317066.db2.gz OJSJQBUZBJJRED-UHFFFAOYSA-N 0 1 248.348 -0.369 10 0 BBAEMN COc1cc(OC)nc(NC(=O)CN)n1 ZINC000058823335 175011486 /nfs/dbraw/zinc/01/14/86/175011486.db2.gz DWGOTTMKHZAMTM-UHFFFAOYSA-N 0 1 212.209 -0.609 10 0 BBAEMN CN1CCN(c2ncc(CCO)c(=O)[nH]2)CC1 ZINC000058823450 536425382 /nfs/dbraw/zinc/42/53/82/536425382.db2.gz RABAFOGAJBYJAB-UHFFFAOYSA-N 0 1 238.291 -0.944 10 0 BBAEMN COC(CNc1cc(=O)[nH]c(N)n1)OC ZINC000058825179 385028628 /nfs/dbraw/zinc/02/86/28/385028628.db2.gz CUHIWARGFIDTLC-UHFFFAOYSA-N 0 1 214.225 -0.617 10 0 BBAEMN Nc1nc(NC[C@@H]2CCCO2)cc(=O)[nH]1 ZINC000058825188 385029302 /nfs/dbraw/zinc/02/93/02/385029302.db2.gz RRGXXWNODAQSAB-LURJTMIESA-N 0 1 210.237 -0.057 10 0 BBAEMN Nc1nc(NC[C@H]2CCCO2)cc(=O)[nH]1 ZINC000058825192 385026966 /nfs/dbraw/zinc/02/69/66/385026966.db2.gz RRGXXWNODAQSAB-ZCFIWIBFSA-N 0 1 210.237 -0.057 10 0 BBAEMN Nc1nc(=O)cc(NN2CCOCC2)[nH]1 ZINC000058825206 385028692 /nfs/dbraw/zinc/02/86/92/385028692.db2.gz LNXRLFNOWWTLIJ-UHFFFAOYSA-N 0 1 211.225 -0.989 10 0 BBAEMN Nc1nc(N2CCC(O)CC2)cc(=O)[nH]1 ZINC000058827344 132368571 /nfs/dbraw/zinc/36/85/71/132368571.db2.gz DAOZHVLVEAVFRV-UHFFFAOYSA-N 0 1 210.237 -0.687 10 0 BBAEMN CCn1c(=O)nc(-n2cccn2)[nH]c1=O ZINC000059069647 372133927 /nfs/dbraw/zinc/13/39/27/372133927.db2.gz QXWWNTWTFRLVCD-UHFFFAOYSA-N 0 1 207.193 -0.863 10 0 BBAEMN CCN1CCC[C@@H](NS(N)(=O)=O)C1 ZINC000060510899 324040372 /nfs/dbraw/zinc/04/03/72/324040372.db2.gz IZMZGJILZGQAOG-SSDOTTSWSA-N 0 1 207.299 -0.736 10 0 BBAEMN COCC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061125905 174041321 /nfs/dbraw/zinc/04/13/21/174041321.db2.gz NMZGTYXKLWLGSV-UHFFFAOYSA-N 0 1 230.264 -0.748 10 0 BBAEMN C=CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061145074 188011998 /nfs/dbraw/zinc/01/19/98/188011998.db2.gz LMFKVEPNFRDJNN-UHFFFAOYSA-N 0 1 212.249 -0.209 10 0 BBAEMN CNC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061145326 173285024 /nfs/dbraw/zinc/28/50/24/173285024.db2.gz FQIBFZOWGAXAQV-UHFFFAOYSA-N 0 1 215.253 -0.582 10 0 BBAEMN CCNC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061145332 170073270 /nfs/dbraw/zinc/07/32/70/170073270.db2.gz QIZJIHKLBWACNG-UHFFFAOYSA-N 0 1 229.280 -0.192 10 0 BBAEMN CN(C)C(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061145593 172377233 /nfs/dbraw/zinc/37/72/33/172377233.db2.gz QVYGOCKKWXQTFB-UHFFFAOYSA-N 0 1 229.280 -0.240 10 0 BBAEMN CCNC(=O)CN1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146478 170058999 /nfs/dbraw/zinc/05/89/99/170058999.db2.gz JSJFUOGOKUXPAQ-UHFFFAOYSA-N 0 1 243.307 -0.785 10 0 BBAEMN CN(C(=O)[C@@H]1CSC[NH2+]1)C(C)(C)C(=O)[O-] ZINC000061150774 172328915 /nfs/dbraw/zinc/32/89/15/172328915.db2.gz ZNHCBSSSLNJQJT-LURJTMIESA-N 0 1 232.305 -0.030 10 0 BBAEMN CN(C(=O)[C@H]1CSC[NH2+]1)C(C)(C)C(=O)[O-] ZINC000061150775 172334724 /nfs/dbraw/zinc/33/47/24/172334724.db2.gz ZNHCBSSSLNJQJT-ZCFIWIBFSA-N 0 1 232.305 -0.030 10 0 BBAEMN C[N@@H+]([C@H]1CC(=O)NC1=O)C(C)(C)C(=O)[O-] ZINC000061171826 384330088 /nfs/dbraw/zinc/33/00/88/384330088.db2.gz AMPONZCIKDDIDR-YFKPBYRVSA-N 0 1 214.221 -0.804 10 0 BBAEMN C[N@H+]([C@H]1CC(=O)NC1=O)C(C)(C)C(=O)[O-] ZINC000061171826 384330083 /nfs/dbraw/zinc/33/00/83/384330083.db2.gz AMPONZCIKDDIDR-YFKPBYRVSA-N 0 1 214.221 -0.804 10 0 BBAEMN CNC(=O)[C@H](C)[N@@H+](C)C(C)(C)C(=O)[O-] ZINC000061172158 173301835 /nfs/dbraw/zinc/30/18/35/173301835.db2.gz ASUHJKIHVFWMTA-LURJTMIESA-N 0 1 202.254 -0.084 10 0 BBAEMN CNC(=O)[C@H](C)[N@H+](C)C(C)(C)C(=O)[O-] ZINC000061172158 173301834 /nfs/dbraw/zinc/30/18/34/173301834.db2.gz ASUHJKIHVFWMTA-LURJTMIESA-N 0 1 202.254 -0.084 10 0 BBAEMN CNC(=O)[C@@H](C)[N@@H+](C)C(C)(C)C(=O)[O-] ZINC000061172159 173294446 /nfs/dbraw/zinc/29/44/46/173294446.db2.gz ASUHJKIHVFWMTA-ZCFIWIBFSA-N 0 1 202.254 -0.084 10 0 BBAEMN CNC(=O)[C@@H](C)[N@H+](C)C(C)(C)C(=O)[O-] ZINC000061172159 173294445 /nfs/dbraw/zinc/29/44/45/173294445.db2.gz ASUHJKIHVFWMTA-ZCFIWIBFSA-N 0 1 202.254 -0.084 10 0 BBAEMN COCCCNC(=O)C[N@@H+](C)C(C)(C)C(=O)[O-] ZINC000061173669 174238136 /nfs/dbraw/zinc/23/81/36/174238136.db2.gz DUCPFJLQGMQSBI-UHFFFAOYSA-N 0 1 246.307 -0.066 10 0 BBAEMN COCCCNC(=O)C[N@H+](C)C(C)(C)C(=O)[O-] ZINC000061173669 174238134 /nfs/dbraw/zinc/23/81/34/174238134.db2.gz DUCPFJLQGMQSBI-UHFFFAOYSA-N 0 1 246.307 -0.066 10 0 BBAEMN C[NH2+]C(C)(C)C(=O)N[C@@H](C)c1nn[n-]n1 ZINC000061319060 173318743 /nfs/dbraw/zinc/31/87/43/173318743.db2.gz SQZGHWBPHBNACA-YFKPBYRVSA-N 0 1 212.257 -0.625 10 0 BBAEMN C[NH2+]C(C)(C)C(=O)N[C@H](C)c1nn[n-]n1 ZINC000061319062 173318419 /nfs/dbraw/zinc/31/84/19/173318419.db2.gz SQZGHWBPHBNACA-RXMQYKEDSA-N 0 1 212.257 -0.625 10 0 BBAEMN COCC[N@@H+](C)CCN1C[C@H](C(=O)[O-])CC1=O ZINC000061374515 174275085 /nfs/dbraw/zinc/27/50/85/174275085.db2.gz XWWAINOLBXKHFC-SECBINFHSA-N 0 1 244.291 -0.502 10 0 BBAEMN COCC[N@@H+](C)CCN1C[C@@H](C(=O)[O-])CC1=O ZINC000061374517 174274789 /nfs/dbraw/zinc/27/47/89/174274789.db2.gz XWWAINOLBXKHFC-VIFPVBQESA-N 0 1 244.291 -0.502 10 0 BBAEMN COCC[N@@H+](C)CCNC(=O)C1(C(=O)[O-])CC1 ZINC000061400460 174275823 /nfs/dbraw/zinc/27/58/23/174275823.db2.gz SHGIFYNCWLMNMJ-UHFFFAOYSA-N 0 1 244.291 -0.454 10 0 BBAEMN NC(=O)[C@@H](N)CSc1nnc2ccccn21 ZINC000061408182 181265111 /nfs/dbraw/zinc/26/51/11/181265111.db2.gz XMSRUBPYYBAXTM-LURJTMIESA-N 0 1 237.288 -0.366 10 0 BBAEMN NC(=O)[C@H](N)CSc1nnc2ccccn21 ZINC000061408186 181276639 /nfs/dbraw/zinc/27/66/39/181276639.db2.gz XMSRUBPYYBAXTM-ZCFIWIBFSA-N 0 1 237.288 -0.366 10 0 BBAEMN COc1nc(Cl)nc(NCc2nn[nH]n2)n1 ZINC000061514525 175393040 /nfs/dbraw/zinc/39/30/40/175393040.db2.gz WMQIVUBUEXWEMK-UHFFFAOYSA-N 0 1 242.630 -0.341 10 0 BBAEMN COC(=O)[C@H](C)n1c(=O)[nH][nH]c1=S ZINC000061591382 345011937 /nfs/dbraw/zinc/01/19/37/345011937.db2.gz SFONQULITIRKQR-VKHMYHEASA-N 0 1 203.223 -0.406 10 0 BBAEMN COC(=O)[C@@H](C)n1c(=O)[nH][nH]c1=S ZINC000061591383 345011916 /nfs/dbraw/zinc/01/19/16/345011916.db2.gz SFONQULITIRKQR-GSVOUGTGSA-N 0 1 203.223 -0.406 10 0 BBAEMN C[N@H+]1CC[C@H](n2c(=O)[n-][nH]c2=S)C1 ZINC000061591389 345011798 /nfs/dbraw/zinc/01/17/98/345011798.db2.gz MOIYFTVJJKTTBV-YFKPBYRVSA-N 0 1 200.267 -0.263 10 0 BBAEMN C[N@@H+]1CC[C@H](n2c(=O)[n-][nH]c2=S)C1 ZINC000061591389 345011796 /nfs/dbraw/zinc/01/17/96/345011796.db2.gz MOIYFTVJJKTTBV-YFKPBYRVSA-N 0 1 200.267 -0.263 10 0 BBAEMN C[N@H+]1CC[C@@H](n2c(=O)[n-][nH]c2=S)C1 ZINC000061591390 345011746 /nfs/dbraw/zinc/01/17/46/345011746.db2.gz MOIYFTVJJKTTBV-RXMQYKEDSA-N 0 1 200.267 -0.263 10 0 BBAEMN C[N@@H+]1CC[C@@H](n2c(=O)[n-][nH]c2=S)C1 ZINC000061591390 345011745 /nfs/dbraw/zinc/01/17/45/345011745.db2.gz MOIYFTVJJKTTBV-RXMQYKEDSA-N 0 1 200.267 -0.263 10 0 BBAEMN Cc1noc(Cn2c(=O)[nH][nH]c2=S)n1 ZINC000061591435 345012146 /nfs/dbraw/zinc/01/21/46/345012146.db2.gz SZKBIRQFTJBFPP-UHFFFAOYSA-N 0 1 213.222 -0.026 10 0 BBAEMN CC[C@H](C(N)=O)[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000061678109 171242758 /nfs/dbraw/zinc/24/27/58/171242758.db2.gz HQDMYFJCJXHXEB-RNFRBKRXSA-N 0 1 200.238 -0.201 10 0 BBAEMN O=C([O-])c1cc(C[N@@H+]2CC[C@H](O)C2)on1 ZINC000061710724 384669776 /nfs/dbraw/zinc/66/97/76/384669776.db2.gz DMTFSMJWXMYBGS-LURJTMIESA-N 0 1 212.205 -0.061 10 0 BBAEMN O=C([O-])c1cc(C[N@H+]2CC[C@H](O)C2)on1 ZINC000061710724 384669771 /nfs/dbraw/zinc/66/97/71/384669771.db2.gz DMTFSMJWXMYBGS-LURJTMIESA-N 0 1 212.205 -0.061 10 0 BBAEMN O=C([O-])c1cc(C[N@@H+]2CC[C@@H](O)C2)on1 ZINC000061710725 384670522 /nfs/dbraw/zinc/67/05/22/384670522.db2.gz DMTFSMJWXMYBGS-ZCFIWIBFSA-N 0 1 212.205 -0.061 10 0 BBAEMN O=C([O-])c1cc(C[N@H+]2CC[C@@H](O)C2)on1 ZINC000061710725 384670514 /nfs/dbraw/zinc/67/05/14/384670514.db2.gz DMTFSMJWXMYBGS-ZCFIWIBFSA-N 0 1 212.205 -0.061 10 0 BBAEMN CN1CC[C@@H](Nc2nccn(C)c2=O)C1 ZINC000061751759 173126300 /nfs/dbraw/zinc/12/63/00/173126300.db2.gz MHWAVDRRZNEAPM-MRVPVSSYSA-N 0 1 208.265 -0.104 10 0 BBAEMN CN1CC[C@H](Nc2nccn(C)c2=O)C1 ZINC000061751772 173156857 /nfs/dbraw/zinc/15/68/57/173156857.db2.gz MHWAVDRRZNEAPM-QMMMGPOBSA-N 0 1 208.265 -0.104 10 0 BBAEMN CN1CCN(Cc2cccnc2CN)C(=O)C1=O ZINC000061797538 173089581 /nfs/dbraw/zinc/08/95/81/173089581.db2.gz XWGHIZCQVFFFEW-UHFFFAOYSA-N 0 1 248.286 -0.659 10 0 BBAEMN O=S(=O)(Nc1nnc[nH]1)N1CCCC1 ZINC000061844888 343729738 /nfs/dbraw/zinc/72/97/38/343729738.db2.gz KZGHKBGIQLLDEJ-UHFFFAOYSA-N 0 1 217.254 -0.443 10 0 BBAEMN Cc1ccnc(N(C)CC(=O)N2CCNCC2)n1 ZINC000061859601 641002951 /nfs/dbraw/zinc/00/29/51/641002951.db2.gz DWWPSBDKGXUGGE-UHFFFAOYSA-N 0 1 249.318 -0.347 10 0 BBAEMN O=C(N1CCNCC1)N1CCCOCC1 ZINC000061916697 182082471 /nfs/dbraw/zinc/08/24/71/182082471.db2.gz IFOQIRVNOMGHCN-UHFFFAOYSA-N 0 1 213.281 -0.266 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@H](N)C(=O)[O-])CCCO1 ZINC000061932669 176298386 /nfs/dbraw/zinc/29/83/86/176298386.db2.gz MCLVTDIEIQSWBH-SFYZADRCSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@@H]1C[N@H+](C[C@H](N)C(=O)[O-])CCCO1 ZINC000061932669 176298385 /nfs/dbraw/zinc/29/83/85/176298385.db2.gz MCLVTDIEIQSWBH-SFYZADRCSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@H]1C[N@@H+](C[C@H](N)C(=O)[O-])CCCO1 ZINC000061932670 177257144 /nfs/dbraw/zinc/25/71/44/177257144.db2.gz MCLVTDIEIQSWBH-YUMQZZPRSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@H]1C[N@H+](C[C@H](N)C(=O)[O-])CCCO1 ZINC000061932670 177257143 /nfs/dbraw/zinc/25/71/43/177257143.db2.gz MCLVTDIEIQSWBH-YUMQZZPRSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@](C)(N)C(=O)[O-])CCCO1 ZINC000061933258 176301421 /nfs/dbraw/zinc/30/14/21/176301421.db2.gz KCCVCNKIYMGICI-SCZZXKLOSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@@H]1C[N@H+](C[C@](C)(N)C(=O)[O-])CCCO1 ZINC000061933258 176301420 /nfs/dbraw/zinc/30/14/20/176301420.db2.gz KCCVCNKIYMGICI-SCZZXKLOSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@H]1C[N@@H+](C[C@](C)(N)C(=O)[O-])CCCO1 ZINC000061933259 177258792 /nfs/dbraw/zinc/25/87/92/177258792.db2.gz KCCVCNKIYMGICI-WPRPVWTQSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@H]1C[N@H+](C[C@](C)(N)C(=O)[O-])CCCO1 ZINC000061933259 177258791 /nfs/dbraw/zinc/25/87/91/177258791.db2.gz KCCVCNKIYMGICI-WPRPVWTQSA-N 0 1 216.281 -0.101 10 0 BBAEMN CCN[C@@](C)(C[N@H+]1CCCO[C@H](C)C1)C(N)=O ZINC000061933370 170154806 /nfs/dbraw/zinc/15/48/06/170154806.db2.gz LKEQKHSZNKXMDA-PWSUYJOCSA-N 0 1 243.351 -0.049 10 0 BBAEMN C[C@@](N)(C[N@H+]1CCCOCC1)C(=O)[O-] ZINC000061933505 384996510 /nfs/dbraw/zinc/99/65/10/384996510.db2.gz MOQQSRZGIPENMW-SECBINFHSA-N 0 1 202.254 -0.489 10 0 BBAEMN C[C@@](N)(C[N@@H+]1CCCOCC1)C(=O)[O-] ZINC000061933505 384996504 /nfs/dbraw/zinc/99/65/04/384996504.db2.gz MOQQSRZGIPENMW-SECBINFHSA-N 0 1 202.254 -0.489 10 0 BBAEMN C[C@](N)(C[N@H+]1CCCOCC1)C(=O)[O-] ZINC000061933506 384994890 /nfs/dbraw/zinc/99/48/90/384994890.db2.gz MOQQSRZGIPENMW-VIFPVBQESA-N 0 1 202.254 -0.489 10 0 BBAEMN C[C@](N)(C[N@@H+]1CCCOCC1)C(=O)[O-] ZINC000061933506 384994881 /nfs/dbraw/zinc/99/48/81/384994881.db2.gz MOQQSRZGIPENMW-VIFPVBQESA-N 0 1 202.254 -0.489 10 0 BBAEMN CCOC(=O)[C@H](N)CN1CCCOCC1 ZINC000061933533 170275271 /nfs/dbraw/zinc/27/52/71/170275271.db2.gz DPALIIBVNGSYHH-SECBINFHSA-N 0 1 216.281 -0.401 10 0 BBAEMN CCOC(=O)[C@@H](N)CN1CCCOCC1 ZINC000061933534 170252749 /nfs/dbraw/zinc/25/27/49/170252749.db2.gz DPALIIBVNGSYHH-VIFPVBQESA-N 0 1 216.281 -0.401 10 0 BBAEMN CNC(=O)Cn1cc(N[C@@H]2CC[N@@H+](C)C2)cn1 ZINC000061989285 173284127 /nfs/dbraw/zinc/28/41/27/173284127.db2.gz OIFOEPDZTXWPEA-SECBINFHSA-N 0 1 237.307 -0.255 10 0 BBAEMN CN(CC(=O)N1CCNCC1)[C@H]1CC[N@H+](C)C1 ZINC000061991720 173149357 /nfs/dbraw/zinc/14/93/57/173149357.db2.gz FNPCSCRDBZJVKF-NSHDSACASA-N 0 1 240.351 -0.946 10 0 BBAEMN CN(CC(=O)N1CCNCC1)[C@@H]1CC[N@H+](C)C1 ZINC000061991721 173116922 /nfs/dbraw/zinc/11/69/22/173116922.db2.gz FNPCSCRDBZJVKF-LLVKDONJSA-N 0 1 240.351 -0.946 10 0 BBAEMN C[N@H+]1CC[C@@](C(=O)[O-])(N2CCOCC2)C1 ZINC000061992032 173135576 /nfs/dbraw/zinc/13/55/76/173135576.db2.gz KZTFXCNRRGGHIC-SNVBAGLBSA-N 0 1 214.265 -0.523 10 0 BBAEMN C[N@H+]1CC[C@](C(=O)[O-])(N2CCOCC2)C1 ZINC000061992033 173162530 /nfs/dbraw/zinc/16/25/30/173162530.db2.gz KZTFXCNRRGGHIC-JTQLQIEISA-N 0 1 214.265 -0.523 10 0 BBAEMN COCCCN(C)C(=O)N1CCNCC1 ZINC000062030126 174211080 /nfs/dbraw/zinc/21/10/80/174211080.db2.gz YMNXRHBXEWACCO-UHFFFAOYSA-N 0 1 215.297 -0.020 10 0 BBAEMN COc1ccc(CN[C@@H]2COC[C@H]2O)cn1 ZINC000062070581 175110514 /nfs/dbraw/zinc/11/05/14/175110514.db2.gz ABLGYIIZEMIGST-NXEZZACHSA-N 0 1 224.260 -0.061 10 0 BBAEMN CC(C)[C@@H](C(=O)[O-])[N@H+]1CCNC(=O)CC1 ZINC000062101216 167343979 /nfs/dbraw/zinc/34/39/79/167343979.db2.gz FBXJMQYWGFCPPO-VIFPVBQESA-N 0 1 214.265 -0.083 10 0 BBAEMN CC(C)[C@H](C(=O)[O-])[N@H+]1CCNC(=O)CC1 ZINC000062101217 385051089 /nfs/dbraw/zinc/05/10/89/385051089.db2.gz FBXJMQYWGFCPPO-SECBINFHSA-N 0 1 214.265 -0.083 10 0 BBAEMN O=C([O-])[C@@H]1CC[N@H+]([C@@H]2CCS(=O)(=O)C2)C1 ZINC000062133446 385067060 /nfs/dbraw/zinc/06/70/60/385067060.db2.gz TZKONQANDSJTLQ-HTQZYQBOSA-N 0 1 233.289 -0.420 10 0 BBAEMN O=C([O-])[C@H]1CC[N@H+]([C@@H]2CCS(=O)(=O)C2)C1 ZINC000062133447 385067371 /nfs/dbraw/zinc/06/73/71/385067371.db2.gz TZKONQANDSJTLQ-JGVFFNPUSA-N 0 1 233.289 -0.420 10 0 BBAEMN COCCNC(=O)[C@H](C)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062133507 174326832 /nfs/dbraw/zinc/32/68/32/174326832.db2.gz YWBKUGIWVMQBNI-IUCAKERBSA-N 0 1 244.291 -0.456 10 0 BBAEMN COCCNC(=O)[C@@H](C)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062133508 174325936 /nfs/dbraw/zinc/32/59/36/174325936.db2.gz YWBKUGIWVMQBNI-BDAKNGLRSA-N 0 1 244.291 -0.456 10 0 BBAEMN CCNC(=O)[C@@H](C)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062133543 170085733 /nfs/dbraw/zinc/08/57/33/170085733.db2.gz WKQZOLOSWVTXNV-SFYZADRCSA-N 0 1 214.265 -0.083 10 0 BBAEMN CCNC(=O)[C@H](C)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062133544 170092479 /nfs/dbraw/zinc/09/24/79/170092479.db2.gz WKQZOLOSWVTXNV-YUMQZZPRSA-N 0 1 214.265 -0.083 10 0 BBAEMN CNC(=O)[C@H](C)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062133547 173301609 /nfs/dbraw/zinc/30/16/09/173301609.db2.gz AAWHFUHMNXISLW-BQBZGAKWSA-N 0 1 200.238 -0.473 10 0 BBAEMN CNC(=O)[C@@H](C)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062133548 173294520 /nfs/dbraw/zinc/29/45/20/173294520.db2.gz AAWHFUHMNXISLW-RQJHMYQMSA-N 0 1 200.238 -0.473 10 0 BBAEMN CC(=O)NCC[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062134546 187322314 /nfs/dbraw/zinc/32/23/14/187322314.db2.gz RXTREZSTYODHCK-QMMMGPOBSA-N 0 1 200.238 -0.471 10 0 BBAEMN CN1CCN(CC[C@H]([NH2+]C2CC2)C(=O)[O-])CC1 ZINC000062440552 173082714 /nfs/dbraw/zinc/08/27/14/173082714.db2.gz BCZSOEZKUYHTNX-NSHDSACASA-N 0 1 241.335 -0.171 10 0 BBAEMN CN1CCN(CC[C@@H]([NH2+]C2CC2)C(=O)[O-])CC1 ZINC000062440553 173081360 /nfs/dbraw/zinc/08/13/60/173081360.db2.gz BCZSOEZKUYHTNX-LLVKDONJSA-N 0 1 241.335 -0.171 10 0 BBAEMN CN1CCN(CC[C@H]([NH3+])C(=O)[O-])CC1 ZINC000062440555 173083384 /nfs/dbraw/zinc/08/33/84/173083384.db2.gz BATMMXXKXCOKQX-QMMMGPOBSA-N 0 1 201.270 -0.964 10 0 BBAEMN CN1CCN(CC[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000062440557 173082347 /nfs/dbraw/zinc/08/23/47/173082347.db2.gz BATMMXXKXCOKQX-MRVPVSSYSA-N 0 1 201.270 -0.964 10 0 BBAEMN C[C@@H]1CN(CC[C@H]([NH3+])C(=O)[O-])CCCO1 ZINC000062533232 176293727 /nfs/dbraw/zinc/29/37/27/176293727.db2.gz AVVICPMICMWJNQ-BDAKNGLRSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@@H]1C[N@@H+](CC[C@H](N)C(=O)[O-])CCCO1 ZINC000062533232 176293726 /nfs/dbraw/zinc/29/37/26/176293726.db2.gz AVVICPMICMWJNQ-BDAKNGLRSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@@H]1C[N@H+](CC[C@H](N)C(=O)[O-])CCCO1 ZINC000062533232 176293725 /nfs/dbraw/zinc/29/37/25/176293725.db2.gz AVVICPMICMWJNQ-BDAKNGLRSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@H]1CN(CC[C@H]([NH3+])C(=O)[O-])CCCO1 ZINC000062533235 177253987 /nfs/dbraw/zinc/25/39/87/177253987.db2.gz AVVICPMICMWJNQ-IUCAKERBSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@H]1C[N@@H+](CC[C@H](N)C(=O)[O-])CCCO1 ZINC000062533235 177253986 /nfs/dbraw/zinc/25/39/86/177253986.db2.gz AVVICPMICMWJNQ-IUCAKERBSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@H]1C[N@H+](CC[C@H](N)C(=O)[O-])CCCO1 ZINC000062533235 177253985 /nfs/dbraw/zinc/25/39/85/177253985.db2.gz AVVICPMICMWJNQ-IUCAKERBSA-N 0 1 216.281 -0.101 10 0 BBAEMN COC(=O)[C@@H](N)CCn1nc(C)nc1C ZINC000062537069 641059728 /nfs/dbraw/zinc/05/97/28/641059728.db2.gz CIPPQWHPSQKZPQ-QMMMGPOBSA-N 0 1 212.253 -0.215 10 0 BBAEMN COC(=O)[C@H](N)CCn1nc(C)nc1C ZINC000062537072 641059574 /nfs/dbraw/zinc/05/95/74/641059574.db2.gz CIPPQWHPSQKZPQ-MRVPVSSYSA-N 0 1 212.253 -0.215 10 0 BBAEMN CC(=O)N1C[C@H](C(C)C)NC[C@H]1CO ZINC000062568570 187872835 /nfs/dbraw/zinc/87/28/35/187872835.db2.gz UOBAOJSUWNXZMP-VHSXEESVSA-N 0 1 200.282 -0.176 10 0 BBAEMN COCCNC(=O)C[N@H+](CC(=O)[O-])CC(C)C ZINC000062743449 174320466 /nfs/dbraw/zinc/32/04/66/174320466.db2.gz VFMYQQGZOLTNCY-UHFFFAOYSA-N 0 1 246.307 -0.208 10 0 BBAEMN COCCNC(=O)C[N@@H+](CC(=O)[O-])CC(C)C ZINC000062743449 174320465 /nfs/dbraw/zinc/32/04/65/174320465.db2.gz VFMYQQGZOLTNCY-UHFFFAOYSA-N 0 1 246.307 -0.208 10 0 BBAEMN CNC(=O)[C@H](C)NCC(=O)NC1CCOCC1 ZINC000062768660 173302697 /nfs/dbraw/zinc/30/26/97/173302697.db2.gz MOLVLLWMAZNFQJ-QMMMGPOBSA-N 0 1 243.307 -0.994 10 0 BBAEMN CNC(=O)[C@@H](C)NCC(=O)NC1CCOCC1 ZINC000062768661 173294916 /nfs/dbraw/zinc/29/49/16/173294916.db2.gz MOLVLLWMAZNFQJ-MRVPVSSYSA-N 0 1 243.307 -0.994 10 0 BBAEMN O=C([N-]CCCN1CC[NH2+]CC1)C(F)(F)F ZINC000062810240 347082121 /nfs/dbraw/zinc/08/21/21/347082121.db2.gz GFOUONLPYGEUTA-UHFFFAOYSA-N 0 1 239.241 -0.040 10 0 BBAEMN CNC(=O)C[N@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000062876756 347238488 /nfs/dbraw/zinc/23/84/88/347238488.db2.gz XQPALDIPMJENJB-JTQLQIEISA-N 0 1 214.265 -0.081 10 0 BBAEMN CNC(=O)C[N@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062876757 347238394 /nfs/dbraw/zinc/23/83/94/347238394.db2.gz XQPALDIPMJENJB-SNVBAGLBSA-N 0 1 214.265 -0.081 10 0 BBAEMN CNC(=O)[C@H](C)[N@H+]1CC[C@@](C)(C(=O)[O-])C1 ZINC000062935506 349130216 /nfs/dbraw/zinc/13/02/16/349130216.db2.gz RPAMTZSLSJGHOA-OIBJUYFYSA-N 0 1 214.265 -0.083 10 0 BBAEMN CNC(=O)[C@@H](C)[N@H+]1CC[C@@](C)(C(=O)[O-])C1 ZINC000062935507 349129934 /nfs/dbraw/zinc/12/99/34/349129934.db2.gz RPAMTZSLSJGHOA-GMSGAONNSA-N 0 1 214.265 -0.083 10 0 BBAEMN CC[C@@]1(C(=O)[O-])CC[N@@H+](CC(=O)NC(N)=O)C1 ZINC000062937200 171197957 /nfs/dbraw/zinc/19/79/57/171197957.db2.gz JMJVODYZTHCMJK-SNVBAGLBSA-N 0 1 243.263 -0.632 10 0 BBAEMN CC(C)N[C@]1(C(N)=O)CCS(=O)(=O)C1 ZINC000062962900 349292375 /nfs/dbraw/zinc/29/23/75/349292375.db2.gz ISMHJXBEOORBGQ-MRVPVSSYSA-N 0 1 220.294 -0.973 10 0 BBAEMN CC(C)N[C@@]1(C(N)=O)CCS(=O)(=O)C1 ZINC000062962901 349292498 /nfs/dbraw/zinc/29/24/98/349292498.db2.gz ISMHJXBEOORBGQ-QMMMGPOBSA-N 0 1 220.294 -0.973 10 0 BBAEMN O=S1(=O)CC[C@@](CO)(NC2CC2)C1 ZINC000062963456 349292703 /nfs/dbraw/zinc/29/27/03/349292703.db2.gz MGRKQWVDCZHAJD-QMMMGPOBSA-N 0 1 205.279 -0.712 10 0 BBAEMN O=S1(=O)CC[C@](CO)(NC2CC2)C1 ZINC000062963457 349292421 /nfs/dbraw/zinc/29/24/21/349292421.db2.gz MGRKQWVDCZHAJD-MRVPVSSYSA-N 0 1 205.279 -0.712 10 0 BBAEMN OCC[N@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000062982030 387190477 /nfs/dbraw/zinc/19/04/77/387190477.db2.gz DGSBQFSYLGPYPD-SNVBAGLBSA-N 0 1 200.282 -0.615 10 0 BBAEMN OCC[N@H+]1CC[C@H](N2CCOCC2)C1 ZINC000062982031 387189026 /nfs/dbraw/zinc/18/90/26/387189026.db2.gz DGSBQFSYLGPYPD-JTQLQIEISA-N 0 1 200.282 -0.615 10 0 BBAEMN OCCOCC[N@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000062982060 387189733 /nfs/dbraw/zinc/18/97/33/387189733.db2.gz QLRCFUSQGJJJOC-GFCCVEGCSA-N 0 1 244.335 -0.598 10 0 BBAEMN OCCOCC[N@H+]1CC[C@H](N2CCOCC2)C1 ZINC000062982061 387189652 /nfs/dbraw/zinc/18/96/52/387189652.db2.gz QLRCFUSQGJJJOC-LBPRGKRZSA-N 0 1 244.335 -0.598 10 0 BBAEMN CS(=O)(=O)CC(=N)N1CCOCC1 ZINC000062995536 350111606 /nfs/dbraw/zinc/11/16/06/350111606.db2.gz JRLONYDORZUXHS-UHFFFAOYSA-N 0 1 206.267 -0.660 10 0 BBAEMN Cc1cnc(N(C)CC(=O)N2CCNCC2)nc1 ZINC000063049032 188223512 /nfs/dbraw/zinc/22/35/12/188223512.db2.gz STVDUSQPUBIAPM-UHFFFAOYSA-N 0 1 249.318 -0.347 10 0 BBAEMN CCOC(=O)Cc1c(O)nc(C)[nH]c1=O ZINC000064033897 170235489 /nfs/dbraw/zinc/23/54/89/170235489.db2.gz OXGOBMZLUCCMTF-UHFFFAOYSA-N 0 1 212.205 -0.110 10 0 BBAEMN COC(=O)CCCC(=O)N1CCNCC1 ZINC000067802984 187245987 /nfs/dbraw/zinc/24/59/87/187245987.db2.gz DJSNHCCXQAOCCW-UHFFFAOYSA-N 0 1 214.265 -0.239 10 0 BBAEMN CC(C)N[C@]1(C(N)=O)CCCS(=O)(=O)C1 ZINC000068940689 397941258 /nfs/dbraw/zinc/94/12/58/397941258.db2.gz NEAGWMLJWVCGTN-SECBINFHSA-N 0 1 234.321 -0.583 10 0 BBAEMN CC(C)N[C@@]1(C(N)=O)CCCS(=O)(=O)C1 ZINC000068940690 397941947 /nfs/dbraw/zinc/94/19/47/397941947.db2.gz NEAGWMLJWVCGTN-VIFPVBQESA-N 0 1 234.321 -0.583 10 0 BBAEMN C[C@H](N)C(=O)N[C@@H]1CCCS(=O)(=O)C1 ZINC000068941466 373094879 /nfs/dbraw/zinc/09/48/79/373094879.db2.gz JUXIBSJZMOBTAN-NKWVEPMBSA-N 0 1 220.294 -0.973 10 0 BBAEMN C[C@@H](N)C(=O)N[C@@H]1CCCS(=O)(=O)C1 ZINC000068941467 373094904 /nfs/dbraw/zinc/09/49/04/373094904.db2.gz JUXIBSJZMOBTAN-RNFRBKRXSA-N 0 1 220.294 -0.973 10 0 BBAEMN C[C@H](N)C(=O)N[C@H]1CCCS(=O)(=O)C1 ZINC000068941468 373095399 /nfs/dbraw/zinc/09/53/99/373095399.db2.gz JUXIBSJZMOBTAN-BQBZGAKWSA-N 0 1 220.294 -0.973 10 0 BBAEMN C[C@@H](N)C(=O)N[C@H]1CCCS(=O)(=O)C1 ZINC000068941469 373094922 /nfs/dbraw/zinc/09/49/22/373094922.db2.gz JUXIBSJZMOBTAN-RQJHMYQMSA-N 0 1 220.294 -0.973 10 0 BBAEMN O=S1(=O)CCc2nc(CO)[nH]c2C1 ZINC000068945725 351300642 /nfs/dbraw/zinc/30/06/42/351300642.db2.gz YCPMPAYTVYBMDL-UHFFFAOYSA-N 0 1 202.235 -0.627 10 0 BBAEMN NCc1nc2c([nH]1)CCS(=O)(=O)C2 ZINC000068945870 373096787 /nfs/dbraw/zinc/09/67/87/373096787.db2.gz JITRNUOUDDPXSW-UHFFFAOYSA-N 0 1 201.251 -0.661 10 0 BBAEMN CNCc1nc2c([nH]1)CCS(=O)(=O)C2 ZINC000068945911 373097333 /nfs/dbraw/zinc/09/73/33/373097333.db2.gz NDDDTVWQOWVGGY-UHFFFAOYSA-N 0 1 215.278 -0.400 10 0 BBAEMN O=C([O-])[C@@H]1C[N@H+](C2CCOCC2)CCO1 ZINC000068955750 370865465 /nfs/dbraw/zinc/86/54/65/370865465.db2.gz KIJNQTUQCIQOBR-VIFPVBQESA-N 0 1 215.249 -0.049 10 0 BBAEMN O=C([O-])[C@H]1C[N@H+](C2CCOCC2)CCO1 ZINC000068955753 373097660 /nfs/dbraw/zinc/09/76/60/373097660.db2.gz KIJNQTUQCIQOBR-SECBINFHSA-N 0 1 215.249 -0.049 10 0 BBAEMN C[C@@H]1CN(C(=O)c2nc[nH]n2)C[C@H](C)N1 ZINC000069628714 349950614 /nfs/dbraw/zinc/95/06/14/349950614.db2.gz YPEFWDVCLNYOLP-KNVOCYPGSA-N 0 1 209.253 -0.373 10 0 BBAEMN C[C@H]1CN(C(=O)c2nc[nH]n2)C[C@H](C)N1 ZINC000069628717 349950898 /nfs/dbraw/zinc/95/08/98/349950898.db2.gz YPEFWDVCLNYOLP-BQBZGAKWSA-N 0 1 209.253 -0.373 10 0 BBAEMN C[C@@H]1CN(C(=O)c2nc[nH]n2)C[C@@H](C)N1 ZINC000069628720 349950836 /nfs/dbraw/zinc/95/08/36/349950836.db2.gz YPEFWDVCLNYOLP-RNFRBKRXSA-N 0 1 209.253 -0.373 10 0 BBAEMN C[C@H](NC(=O)CNC(=O)CN)C1CCCC1 ZINC000069805691 642918217 /nfs/dbraw/zinc/91/82/17/642918217.db2.gz WQKZWWACLQALHJ-QMMMGPOBSA-N 0 1 227.308 -0.244 10 0 BBAEMN C[C@@H](NC(=O)CNC(=O)CN)C1CCCC1 ZINC000069805693 642916506 /nfs/dbraw/zinc/91/65/06/642916506.db2.gz WQKZWWACLQALHJ-MRVPVSSYSA-N 0 1 227.308 -0.244 10 0 BBAEMN NCc1c(F)cccc1S(N)(=O)=O ZINC000069938489 343944582 /nfs/dbraw/zinc/94/45/82/343944582.db2.gz GGDIDOOWLSXKMY-UHFFFAOYSA-N 0 1 204.226 -0.068 10 0 BBAEMN CN(C)[C@@H]1CCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000069949004 350472352 /nfs/dbraw/zinc/47/23/52/350472352.db2.gz JKTUHHXFKIODMS-MRVPVSSYSA-N 0 1 244.320 -0.266 10 0 BBAEMN CN(C)[C@H]1CCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000069949006 350472526 /nfs/dbraw/zinc/47/25/26/350472526.db2.gz JKTUHHXFKIODMS-QMMMGPOBSA-N 0 1 244.320 -0.266 10 0 BBAEMN O=C([O-])[C@@]1([NH+]2CCNCC2)CCCOC1 ZINC000070016089 343947051 /nfs/dbraw/zinc/94/70/51/343947051.db2.gz CMMSJMOGSSHBQN-SNVBAGLBSA-N 0 1 214.265 -0.475 10 0 BBAEMN O=C([O-])[C@]1([NH+]2CCNCC2)CCCOC1 ZINC000070016092 343946671 /nfs/dbraw/zinc/94/66/71/343946671.db2.gz CMMSJMOGSSHBQN-JTQLQIEISA-N 0 1 214.265 -0.475 10 0 BBAEMN NC(=O)[C@@H](N)Cn1cc(C(F)(F)F)cn1 ZINC000070019371 643380892 /nfs/dbraw/zinc/38/08/92/643380892.db2.gz GDYNDKHWDVRCAO-YFKPBYRVSA-N 0 1 222.170 -0.286 10 0 BBAEMN NC(=O)[C@H](N)Cn1cc(C(F)(F)F)cn1 ZINC000070019375 643381812 /nfs/dbraw/zinc/38/18/12/643381812.db2.gz GDYNDKHWDVRCAO-RXMQYKEDSA-N 0 1 222.170 -0.286 10 0 BBAEMN C[C@@H]1CN(C(=O)c2c[nH]c(=O)cn2)C[C@H](C)N1 ZINC000070075990 177225861 /nfs/dbraw/zinc/22/58/61/177225861.db2.gz UHJKTQTYPWXQKT-OCAPTIKFSA-N 0 1 236.275 -0.408 10 0 BBAEMN C[C@H]1CN(C(=O)c2c[nH]c(=O)cn2)C[C@H](C)N1 ZINC000070075991 177225802 /nfs/dbraw/zinc/22/58/02/177225802.db2.gz UHJKTQTYPWXQKT-YUMQZZPRSA-N 0 1 236.275 -0.408 10 0 BBAEMN C[C@@H]1CN(C(=O)c2c[nH]c(=O)cn2)C[C@@H](C)N1 ZINC000070075992 176259976 /nfs/dbraw/zinc/25/99/76/176259976.db2.gz UHJKTQTYPWXQKT-HTQZYQBOSA-N 0 1 236.275 -0.408 10 0 BBAEMN COc1cc(OC)cc(OC[C@H](N)C(N)=O)c1 ZINC000070142001 175010595 /nfs/dbraw/zinc/01/05/95/175010595.db2.gz ZKVVYLLQELRYTI-JTQLQIEISA-N 0 1 240.259 -0.105 10 0 BBAEMN COc1cc(OC)cc(OC[C@@H](N)C(N)=O)c1 ZINC000070142002 175009967 /nfs/dbraw/zinc/00/99/67/175009967.db2.gz ZKVVYLLQELRYTI-SNVBAGLBSA-N 0 1 240.259 -0.105 10 0 BBAEMN CONS(=O)(=O)c1sc(=O)[nH]c1C ZINC000070268300 361501354 /nfs/dbraw/zinc/50/13/54/361501354.db2.gz DZMPXUTWAOXTDK-UHFFFAOYSA-N 0 1 224.263 -0.415 10 0 BBAEMN C[N@H+]1CC[C@H](C(=O)N2CC(C(=O)[O-])C2)C1 ZINC000070569269 361563675 /nfs/dbraw/zinc/56/36/75/361563675.db2.gz DBWKMYANAXTZAC-ZETCQYMHSA-N 0 1 212.249 -0.519 10 0 BBAEMN C[N@H+]1CC[C@@H](C(=O)N2CC(C(=O)[O-])C2)C1 ZINC000070569270 361563628 /nfs/dbraw/zinc/56/36/28/361563628.db2.gz DBWKMYANAXTZAC-SSDOTTSWSA-N 0 1 212.249 -0.519 10 0 BBAEMN CN(CC(N)=S)[C@H]1CCN(C)C1=O ZINC000070583545 361572447 /nfs/dbraw/zinc/57/24/47/361572447.db2.gz RTOORQLOYJXQQN-LURJTMIESA-N 0 1 201.295 -0.565 10 0 BBAEMN CN(CC(N)=S)[C@@H]1CCN(C)C1=O ZINC000070583546 361572595 /nfs/dbraw/zinc/57/25/95/361572595.db2.gz RTOORQLOYJXQQN-ZCFIWIBFSA-N 0 1 201.295 -0.565 10 0 BBAEMN C[C@]1(C(=O)[O-])CCC[N@H+]1CCOCCO ZINC000070618058 411431481 /nfs/dbraw/zinc/43/14/81/411431481.db2.gz QXJYRNHGMKFYQV-SNVBAGLBSA-N 0 1 217.265 -0.066 10 0 BBAEMN C[C@@]1(C(=O)[O-])CCC[N@H+]1CCOCCO ZINC000070618059 411431183 /nfs/dbraw/zinc/43/11/83/411431183.db2.gz QXJYRNHGMKFYQV-JTQLQIEISA-N 0 1 217.265 -0.066 10 0 BBAEMN CN1CC[C@H]([N@H+]2CCC[C@@H]2C(=O)[O-])C1=O ZINC000070652216 361697965 /nfs/dbraw/zinc/69/79/65/361697965.db2.gz UMIUOAIWDJEIRI-JGVFFNPUSA-N 0 1 212.249 -0.234 10 0 BBAEMN CN1CC[C@@H]([N@H+]2CCC[C@@H]2C(=O)[O-])C1=O ZINC000070652217 361697311 /nfs/dbraw/zinc/69/73/11/361697311.db2.gz UMIUOAIWDJEIRI-HTQZYQBOSA-N 0 1 212.249 -0.234 10 0 BBAEMN C[C@@H](C(N)=O)N1CCC(C(N)=S)CC1 ZINC000070664011 397991192 /nfs/dbraw/zinc/99/11/92/397991192.db2.gz TZNUAQXHIFHCBE-LURJTMIESA-N 0 1 215.322 -0.142 10 0 BBAEMN C[C@H](C(N)=O)N1CCC(C(N)=S)CC1 ZINC000070664012 397991083 /nfs/dbraw/zinc/99/10/83/397991083.db2.gz TZNUAQXHIFHCBE-ZCFIWIBFSA-N 0 1 215.322 -0.142 10 0 BBAEMN CNC(=O)CN1CCC(C(N)=S)CC1 ZINC000070664105 361708501 /nfs/dbraw/zinc/70/85/01/361708501.db2.gz QMGXQFNAPQOSJC-UHFFFAOYSA-N 0 1 215.322 -0.270 10 0 BBAEMN Cc1nn(C[C@H](N)C(N)=O)cc1Cl ZINC000070704329 343954294 /nfs/dbraw/zinc/95/42/94/343954294.db2.gz YVKCVEOJZOERGP-LURJTMIESA-N 0 1 202.645 -0.342 10 0 BBAEMN Cc1nn(C[C@@H](N)C(N)=O)cc1Cl ZINC000070704331 374180778 /nfs/dbraw/zinc/18/07/78/374180778.db2.gz YVKCVEOJZOERGP-ZCFIWIBFSA-N 0 1 202.645 -0.342 10 0 BBAEMN Cc1c(Cl)cnn1C[C@H](N)C(N)=O ZINC000070704582 537880581 /nfs/dbraw/zinc/88/05/81/537880581.db2.gz SBERVBPGAIXEHV-LURJTMIESA-N 0 1 202.645 -0.342 10 0 BBAEMN Cc1c(Cl)cnn1C[C@@H](N)C(N)=O ZINC000070704584 566285153 /nfs/dbraw/zinc/28/51/53/566285153.db2.gz SBERVBPGAIXEHV-ZCFIWIBFSA-N 0 1 202.645 -0.342 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@](C)(O)C(=O)[O-])CCN1C ZINC000070714734 374181582 /nfs/dbraw/zinc/18/15/82/374181582.db2.gz ZMAQPDMMJRKQLX-SCZZXKLOSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@H]1C[N@@H+](C[C@](C)(O)C(=O)[O-])CCN1C ZINC000070714736 374182477 /nfs/dbraw/zinc/18/24/77/374182477.db2.gz ZMAQPDMMJRKQLX-WPRPVWTQSA-N 0 1 216.281 -0.542 10 0 BBAEMN CN(C[C@H]1CC[N@@H+](C)C1)C(=O)C(=O)[O-] ZINC000070823874 343341272 /nfs/dbraw/zinc/34/12/72/343341272.db2.gz YEWYOAJNXBRQSD-ZETCQYMHSA-N 0 1 200.238 -0.519 10 0 BBAEMN CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)C(=O)[O-] ZINC000070823877 343341413 /nfs/dbraw/zinc/34/14/13/343341413.db2.gz YEWYOAJNXBRQSD-SSDOTTSWSA-N 0 1 200.238 -0.519 10 0 BBAEMN Cn1ccnc1Cn1c(=O)[nH][nH]c1=S ZINC000070854617 343956877 /nfs/dbraw/zinc/95/68/77/343956877.db2.gz RYKUJEDWFOWICE-UHFFFAOYSA-N 0 1 211.250 -0.358 10 0 BBAEMN O=C(Cn1ccsc1=O)N1CCNCC1 ZINC000070914532 182070684 /nfs/dbraw/zinc/07/06/84/182070684.db2.gz ZMMWCYXELFKUIK-UHFFFAOYSA-N 0 1 227.289 -0.658 10 0 BBAEMN CN1CCN(CCn2ccc(N)n2)CC1 ZINC000070945646 566272854 /nfs/dbraw/zinc/27/28/54/566272854.db2.gz QJLBOOIOOHVBNI-UHFFFAOYSA-N 0 1 209.297 -0.287 10 0 BBAEMN O=C(N[C@H]1CCCOC1)[C@@H]1CNCCO1 ZINC000071023542 182330556 /nfs/dbraw/zinc/33/05/56/182330556.db2.gz OFDULQDEFNMSLO-IUCAKERBSA-N 0 1 214.265 -0.730 10 0 BBAEMN O=C(N[C@@H]1CCCOC1)[C@@H]1CNCCO1 ZINC000071023543 182295106 /nfs/dbraw/zinc/29/51/06/182295106.db2.gz OFDULQDEFNMSLO-BDAKNGLRSA-N 0 1 214.265 -0.730 10 0 BBAEMN O=C(N[C@H]1CCCOC1)[C@H]1CNCCO1 ZINC000071023546 182331074 /nfs/dbraw/zinc/33/10/74/182331074.db2.gz OFDULQDEFNMSLO-DTWKUNHWSA-N 0 1 214.265 -0.730 10 0 BBAEMN O=C(N[C@@H]1CCCOC1)[C@H]1CNCCO1 ZINC000071023547 182294823 /nfs/dbraw/zinc/29/48/23/182294823.db2.gz OFDULQDEFNMSLO-RKDXNWHRSA-N 0 1 214.265 -0.730 10 0 BBAEMN CN(C[C@H]1CC[N@@H+](C)C1)C(=O)COCC(=O)[O-] ZINC000071188660 173144043 /nfs/dbraw/zinc/14/40/43/173144043.db2.gz ROEQXGPLNIROEB-VIFPVBQESA-N 0 1 244.291 -0.502 10 0 BBAEMN CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)COCC(=O)[O-] ZINC000071188661 173112390 /nfs/dbraw/zinc/11/23/90/173112390.db2.gz ROEQXGPLNIROEB-SECBINFHSA-N 0 1 244.291 -0.502 10 0 BBAEMN C[N@@H+]1[C@@H]2C[C@@H](O)C[C@H]1C[C@@]2(O)CC(=O)[O-] ZINC000071244991 173207836 /nfs/dbraw/zinc/20/78/36/173207836.db2.gz KHDFUKWAGVAUIP-QHOPCYEYSA-N 0 1 215.249 -0.580 10 0 BBAEMN COCCNC(=O)[C@@H](C)NCc1ccnn1C ZINC000071333894 174325387 /nfs/dbraw/zinc/32/53/87/174325387.db2.gz SANADRSJPLIIIZ-SECBINFHSA-N 0 1 240.307 -0.339 10 0 BBAEMN Cc1cccnc1CNC(=O)CNC(=O)CN ZINC000071344973 179378394 /nfs/dbraw/zinc/37/83/94/179378394.db2.gz OETHIIVONBJURM-UHFFFAOYSA-N 0 1 236.275 -0.919 10 0 BBAEMN S=C(N1CCNCC1)N1CCOCC1 ZINC000071519419 183311154 /nfs/dbraw/zinc/31/11/54/183311154.db2.gz VSRVOAJMMMSLGW-UHFFFAOYSA-N 0 1 215.322 -0.491 10 0 BBAEMN COCCCNC(=S)N1CCNCC1 ZINC000071520216 174246085 /nfs/dbraw/zinc/24/60/85/174246085.db2.gz BKQLRPJYJJHAAY-UHFFFAOYSA-N 0 1 217.338 -0.197 10 0 BBAEMN COCC[N@@H+](CCO)C[C@H](C)C(=O)[O-] ZINC000071740256 174292989 /nfs/dbraw/zinc/29/29/89/174292989.db2.gz QCGFQGRGDQMDED-QMMMGPOBSA-N 0 1 205.254 -0.352 10 0 BBAEMN COCC[N@@H+](CCO)C[C@@H](C)C(=O)[O-] ZINC000071740257 174293717 /nfs/dbraw/zinc/29/37/17/174293717.db2.gz QCGFQGRGDQMDED-MRVPVSSYSA-N 0 1 205.254 -0.352 10 0 BBAEMN NC(=O)CN1CCC[C@@H](Cc2ccc(N)nn2)C1 ZINC000072387243 181231619 /nfs/dbraw/zinc/23/16/19/181231619.db2.gz AIMPWNNJEFBGOB-VIFPVBQESA-N 0 1 249.318 -0.201 10 0 BBAEMN NC(=O)CN1CCC[C@H](Cc2ccc(N)nn2)C1 ZINC000072387244 181231679 /nfs/dbraw/zinc/23/16/79/181231679.db2.gz AIMPWNNJEFBGOB-SECBINFHSA-N 0 1 249.318 -0.201 10 0 BBAEMN Nc1nc(N2CCCCC2)[nH]c(=O)c1N ZINC000072417112 132303459 /nfs/dbraw/zinc/30/34/59/132303459.db2.gz YSKSOXUEZOQACP-UHFFFAOYSA-N 0 1 209.253 -0.075 10 0 BBAEMN Nc1nc(N2CCOCC2)[nH]c(=O)c1N=O ZINC000072417118 132397326 /nfs/dbraw/zinc/39/73/26/132397326.db2.gz MWRMKVISEMFVFU-UHFFFAOYSA-N 0 1 225.208 -0.001 10 0 BBAEMN CS(=O)(=O)[N-]c1cccc(C[NH3+])n1 ZINC000074377909 537955172 /nfs/dbraw/zinc/95/51/72/537955172.db2.gz DVYUABFUEDKFBB-UHFFFAOYSA-N 0 1 201.251 -0.088 10 0 BBAEMN CN(C)S(=O)(=O)C[C@H](N)c1ccncc1 ZINC000075417756 641756455 /nfs/dbraw/zinc/75/64/55/641756455.db2.gz BCHISJWNHSEKLC-VIFPVBQESA-N 0 1 229.305 -0.027 10 0 BBAEMN CN(C)S(=O)(=O)C[C@@H](N)c1ccncc1 ZINC000075417757 641757050 /nfs/dbraw/zinc/75/70/50/641757050.db2.gz BCHISJWNHSEKLC-SECBINFHSA-N 0 1 229.305 -0.027 10 0 BBAEMN O=S1(=O)CCC[C@]2(CNCCO2)C1 ZINC000076639740 182910327 /nfs/dbraw/zinc/91/03/27/182910327.db2.gz XQAATNYONNXGRB-QMMMGPOBSA-N 0 1 205.279 -0.446 10 0 BBAEMN CN1CCN([C@@H](CC[NH3+])C(=O)[O-])CC1 ZINC000077297072 173092461 /nfs/dbraw/zinc/09/24/61/173092461.db2.gz JTKZNHRCZQLMPC-QMMMGPOBSA-N 0 1 201.270 -0.964 10 0 BBAEMN CN1CCN([C@H](CC[NH3+])C(=O)[O-])CC1 ZINC000077297073 173095528 /nfs/dbraw/zinc/09/55/28/173095528.db2.gz JTKZNHRCZQLMPC-MRVPVSSYSA-N 0 1 201.270 -0.964 10 0 BBAEMN CC(C)(C)[C@@H](N)C(=O)N1CCS(=O)(=O)CC1 ZINC000077458865 188136528 /nfs/dbraw/zinc/13/65/28/188136528.db2.gz NJGFTVMWFWFLRQ-QMMMGPOBSA-N 0 1 248.348 -0.383 10 0 BBAEMN CC(C)(C)[C@@H](N)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000077488036 188137028 /nfs/dbraw/zinc/13/70/28/188137028.db2.gz CXIIAPYTCIWUSB-SFYZADRCSA-N 0 1 248.348 -0.337 10 0 BBAEMN CC(C)(C)[C@@H](N)C(=O)N1CCC[C@@H]1C(N)=O ZINC000077488138 188311542 /nfs/dbraw/zinc/31/15/42/188311542.db2.gz BAQVDDXJTOAOTJ-SFYZADRCSA-N 0 1 227.308 -0.164 10 0 BBAEMN CC(C)(C)[C@@H](N)C(=O)N1CCC[C@H]1C(N)=O ZINC000077488139 188312030 /nfs/dbraw/zinc/31/20/30/188312030.db2.gz BAQVDDXJTOAOTJ-YUMQZZPRSA-N 0 1 227.308 -0.164 10 0 BBAEMN CC(C)(C)[C@@H](N)C(=O)N[C@@H]1CCCNC1=O ZINC000077506228 188311862 /nfs/dbraw/zinc/31/18/62/188311862.db2.gz QRCPTSOOVIXMRL-SFYZADRCSA-N 0 1 227.308 -0.245 10 0 BBAEMN CC(C)(C)[C@@H](N)C(=O)N[C@H]1CCCNC1=O ZINC000077506229 188136780 /nfs/dbraw/zinc/13/67/80/188136780.db2.gz QRCPTSOOVIXMRL-YUMQZZPRSA-N 0 1 227.308 -0.245 10 0 BBAEMN CNC(=O)CN(C)C(=O)[C@H](N)C(C)(C)C ZINC000077558742 173266281 /nfs/dbraw/zinc/26/62/81/173266281.db2.gz SRDQTCOJZXLWTB-QMMMGPOBSA-N 0 1 215.297 -0.436 10 0 BBAEMN CNC(=O)[C@H](C)NC(=O)[C@H](N)C(C)(C)C ZINC000077568270 173302281 /nfs/dbraw/zinc/30/22/81/173302281.db2.gz VSDFMALWZJJULL-BQBZGAKWSA-N 0 1 215.297 -0.390 10 0 BBAEMN CNC(=O)[C@@H](C)NC(=O)[C@H](N)C(C)(C)C ZINC000077568271 173294866 /nfs/dbraw/zinc/29/48/66/173294866.db2.gz VSDFMALWZJJULL-RQJHMYQMSA-N 0 1 215.297 -0.390 10 0 BBAEMN CC(=O)NCCC(=O)NCCc1cnc[nH]1 ZINC000078740230 187234011 /nfs/dbraw/zinc/23/40/11/187234011.db2.gz MANGXSNMVUQETR-UHFFFAOYSA-N 0 1 224.264 -0.405 10 0 BBAEMN Nc1cccc(C(=O)NCCc2nc[nH]n2)n1 ZINC000080633328 135382803 /nfs/dbraw/zinc/38/28/03/135382803.db2.gz BCUABBFJGUGKHR-UHFFFAOYSA-N 0 1 232.247 -0.246 10 0 BBAEMN CS(=O)(=O)c1ncc2c(n1)CNCC2 ZINC000082371763 384675615 /nfs/dbraw/zinc/67/56/15/384675615.db2.gz JJUDTIXIQLOJHT-UHFFFAOYSA-N 0 1 213.262 -0.474 10 0 BBAEMN CCS(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000082416832 322959826 /nfs/dbraw/zinc/95/98/26/322959826.db2.gz IKUZOIRJYQBVDB-QMMMGPOBSA-N 0 1 206.311 -0.028 10 0 BBAEMN CCS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000082416834 384425193 /nfs/dbraw/zinc/42/51/93/384425193.db2.gz IKUZOIRJYQBVDB-MRVPVSSYSA-N 0 1 206.311 -0.028 10 0 BBAEMN Cc1c(N)nc(N2CC[NH2+]CC2)[n-]c1=O ZINC000082450632 643508820 /nfs/dbraw/zinc/50/88/20/643508820.db2.gz CLRIJGNKYYBEHA-UHFFFAOYSA-N 0 1 209.253 -0.930 10 0 BBAEMN CCc1c(N)nc(N2CC[NH2+]CC2)[n-]c1=O ZINC000082450634 631404872 /nfs/dbraw/zinc/40/48/72/631404872.db2.gz JZYBGDWRFXZLRW-UHFFFAOYSA-N 0 1 223.280 -0.676 10 0 BBAEMN Cc1c(N)nc(N2CCOCC2)[nH]c1=O ZINC000082450766 643315300 /nfs/dbraw/zinc/31/53/00/643315300.db2.gz VNQBICBASIAWQA-UHFFFAOYSA-N 0 1 210.237 -0.503 10 0 BBAEMN CCc1c(N)nc(N2CCOCC2)[nH]c1=O ZINC000082450842 643315264 /nfs/dbraw/zinc/31/52/64/643315264.db2.gz KVIBYOISMBMJNP-UHFFFAOYSA-N 0 1 224.264 -0.249 10 0 BBAEMN CCCOCCOCC(=O)N1CCNCC1 ZINC000082528705 169310091 /nfs/dbraw/zinc/31/00/91/169310091.db2.gz ZGBBOIJQHXQYNK-UHFFFAOYSA-N 0 1 230.308 -0.139 10 0 BBAEMN COC(C[NH2+]CCN1CCN(C)CC1)OC ZINC000082545915 345367400 /nfs/dbraw/zinc/36/74/00/345367400.db2.gz HUPMPBSKHWMFDH-UHFFFAOYSA-N 0 1 231.340 -0.558 10 0 BBAEMN Nc1cccnc1C(=O)N1CCNCC1 ZINC000082640104 188121976 /nfs/dbraw/zinc/12/19/76/188121976.db2.gz YZLQYZCGZPCOQB-UHFFFAOYSA-N 0 1 206.249 -0.291 10 0 BBAEMN O=CN1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000082641621 384514854 /nfs/dbraw/zinc/51/48/54/384514854.db2.gz QEYIJCHOMNDCHD-SECBINFHSA-N 0 1 211.265 -0.961 10 0 BBAEMN O=CN1CCC[C@H]1C(=O)N1CCNCC1 ZINC000082641622 384515958 /nfs/dbraw/zinc/51/59/58/384515958.db2.gz QEYIJCHOMNDCHD-VIFPVBQESA-N 0 1 211.265 -0.961 10 0 BBAEMN CN1C[C@H](C(=O)N2CCNCC2)CCC1=O ZINC000082652379 643363055 /nfs/dbraw/zinc/36/30/55/643363055.db2.gz WKGCVVDPPLHYOG-SECBINFHSA-N 0 1 225.292 -0.713 10 0 BBAEMN CN1C[C@@H](C(=O)N2CCNCC2)CCC1=O ZINC000082652380 643362814 /nfs/dbraw/zinc/36/28/14/643362814.db2.gz WKGCVVDPPLHYOG-VIFPVBQESA-N 0 1 225.292 -0.713 10 0 BBAEMN Cc1nccnc1NCC(=O)N1CCNCC1 ZINC000082653410 180276793 /nfs/dbraw/zinc/27/67/93/180276793.db2.gz LBAACELRRSPKSA-UHFFFAOYSA-N 0 1 235.291 -0.371 10 0 BBAEMN CNC(=O)N1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000082654413 173285054 /nfs/dbraw/zinc/28/50/54/173285054.db2.gz UDKKIZNFDYWXEO-SECBINFHSA-N 0 1 240.307 -0.778 10 0 BBAEMN CNC(=O)N1CCC[C@H]1C(=O)N1CCNCC1 ZINC000082654416 173285298 /nfs/dbraw/zinc/28/52/98/173285298.db2.gz UDKKIZNFDYWXEO-VIFPVBQESA-N 0 1 240.307 -0.778 10 0 BBAEMN CC(C)S(=O)(=O)[C@@H](C)C(=O)N1CCNCC1 ZINC000082654952 167319851 /nfs/dbraw/zinc/31/98/51/167319851.db2.gz NUEOHKZWZYOVEP-VIFPVBQESA-N 0 1 248.348 -0.370 10 0 BBAEMN CC(C)S(=O)(=O)[C@H](C)C(=O)N1CCNCC1 ZINC000082654953 167319819 /nfs/dbraw/zinc/31/98/19/167319819.db2.gz NUEOHKZWZYOVEP-SECBINFHSA-N 0 1 248.348 -0.370 10 0 BBAEMN CCn1cc(C(=O)N2CCNCC2)ccc1=O ZINC000082657392 172152539 /nfs/dbraw/zinc/15/25/39/172152539.db2.gz KQDWSYODZGXWHF-UHFFFAOYSA-N 0 1 235.287 -0.086 10 0 BBAEMN CC(C)([NH3+])c1nnc([C@@H](O)C(=O)[O-])o1 ZINC000083343544 188179667 /nfs/dbraw/zinc/17/96/67/188179667.db2.gz GHVPZEUVWURWOM-GSVOUGTGSA-N 0 1 201.182 -0.619 10 0 BBAEMN COc1cccc(CNC[C@H](O)CO)n1 ZINC000083346917 175265647 /nfs/dbraw/zinc/26/56/47/175265647.db2.gz MIHVYUFGIVAWDE-VIFPVBQESA-N 0 1 212.249 -0.467 10 0 BBAEMN COc1cccc(CNC[C@@H](O)CO)n1 ZINC000083346918 175264323 /nfs/dbraw/zinc/26/43/23/175264323.db2.gz MIHVYUFGIVAWDE-SECBINFHSA-N 0 1 212.249 -0.467 10 0 BBAEMN Cc1ccc(CNC(=O)[C@H](N)CO)s1 ZINC000083347884 640542311 /nfs/dbraw/zinc/54/23/11/640542311.db2.gz HTAIWWSLQWDLRL-MRVPVSSYSA-N 0 1 214.290 -0.008 10 0 BBAEMN OC[C@H](O)CNCc1ccc(O)cc1F ZINC000083348136 538469757 /nfs/dbraw/zinc/46/97/57/538469757.db2.gz GIYWDCGVLJGOPL-SECBINFHSA-N 0 1 215.224 -0.026 10 0 BBAEMN NC1(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000083358862 181325476 /nfs/dbraw/zinc/32/54/76/181325476.db2.gz IGORCRMZSHKCEA-ZETCQYMHSA-N 0 1 232.305 -0.971 10 0 BBAEMN NC1(C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1 ZINC000083358863 181328375 /nfs/dbraw/zinc/32/83/75/181328375.db2.gz IGORCRMZSHKCEA-SSDOTTSWSA-N 0 1 232.305 -0.971 10 0 BBAEMN CC[C@@H]1CN(CCO)CCN1C(N)=O ZINC000083409246 171082181 /nfs/dbraw/zinc/08/21/81/171082181.db2.gz GSPXIMJIQYMPOO-MRVPVSSYSA-N 0 1 201.270 -0.546 10 0 BBAEMN Cc1nsc(NCC(=O)N2CCNCC2)n1 ZINC000083648977 643602837 /nfs/dbraw/zinc/60/28/37/643602837.db2.gz NTTNPCWMTNTBLD-UHFFFAOYSA-N 0 1 241.320 -0.310 10 0 BBAEMN C[C@@H]1CN(C(=O)C2=COCCO2)CCN1 ZINC000083814176 176242687 /nfs/dbraw/zinc/24/26/87/176242687.db2.gz WXRZXQLJOXLLMP-MRVPVSSYSA-N 0 1 212.249 -0.305 10 0 BBAEMN C[C@H]1CN(C(=O)C2=COCCO2)CCN1 ZINC000083814177 177213401 /nfs/dbraw/zinc/21/34/01/177213401.db2.gz WXRZXQLJOXLLMP-QMMMGPOBSA-N 0 1 212.249 -0.305 10 0 BBAEMN C[C@H](CNC(=O)[C@@H]1COCC[NH2+]1)[NH+](C)C ZINC000083872943 136286699 /nfs/dbraw/zinc/28/66/99/136286699.db2.gz FTIJBSXLLASWJW-BDAKNGLRSA-N 0 1 215.297 -0.959 10 0 BBAEMN C[C@@H](CNC(=O)[C@H]1COCC[NH2+]1)[NH+](C)C ZINC000083872945 136286790 /nfs/dbraw/zinc/28/67/90/136286790.db2.gz FTIJBSXLLASWJW-DTWKUNHWSA-N 0 1 215.297 -0.959 10 0 BBAEMN C[C@H](CNC(=O)[C@H]1COCC[NH2+]1)[NH+](C)C ZINC000083872947 136286512 /nfs/dbraw/zinc/28/65/12/136286512.db2.gz FTIJBSXLLASWJW-RKDXNWHRSA-N 0 1 215.297 -0.959 10 0 BBAEMN CCc1nc(CC)n(C[C@H](N)C(N)=O)n1 ZINC000084065985 538527399 /nfs/dbraw/zinc/52/73/99/538527399.db2.gz ANQRCNLEDVXUCW-LURJTMIESA-N 0 1 211.269 -0.785 10 0 BBAEMN CCc1nc(CC)n(C[C@@H](N)C(N)=O)n1 ZINC000084065986 538526798 /nfs/dbraw/zinc/52/67/98/538526798.db2.gz ANQRCNLEDVXUCW-ZCFIWIBFSA-N 0 1 211.269 -0.785 10 0 BBAEMN CN(C)C(=O)CCN1CC(O)(C2CC2)C1 ZINC000084377154 135215727 /nfs/dbraw/zinc/21/57/27/135215727.db2.gz JNWRTBVODYBQDW-UHFFFAOYSA-N 0 1 212.293 -0.079 10 0 BBAEMN CN(CC(=O)N1CCC1)CC1CC(O)C1 ZINC000084453690 135327307 /nfs/dbraw/zinc/32/73/07/135327307.db2.gz KOKOCOBRJHZGAI-UHFFFAOYSA-N 0 1 212.293 -0.079 10 0 BBAEMN CN(C)C(=O)CN(C)CC1CC(O)C1 ZINC000084453714 135327681 /nfs/dbraw/zinc/32/76/81/135327681.db2.gz PMHRAFBNXOYDDJ-UHFFFAOYSA-N 0 1 200.282 -0.223 10 0 BBAEMN CC1CCN([C@@H]2CS(=O)(=O)C[C@@H]2N)CC1 ZINC000084597565 168185380 /nfs/dbraw/zinc/18/53/80/168185380.db2.gz SJEXNCUVQQZUBP-VHSXEESVSA-N 0 1 232.349 -0.157 10 0 BBAEMN CC1CCN([C@H]2CS(=O)(=O)C[C@@H]2N)CC1 ZINC000084597566 168187383 /nfs/dbraw/zinc/18/73/83/168187383.db2.gz SJEXNCUVQQZUBP-UWVGGRQHSA-N 0 1 232.349 -0.157 10 0 BBAEMN CC1CCN([C@@H]2CS(=O)(=O)C[C@H]2N)CC1 ZINC000084597567 168186494 /nfs/dbraw/zinc/18/64/94/168186494.db2.gz SJEXNCUVQQZUBP-NXEZZACHSA-N 0 1 232.349 -0.157 10 0 BBAEMN CC1CCN([C@H]2CS(=O)(=O)C[C@H]2N)CC1 ZINC000084597568 168187485 /nfs/dbraw/zinc/18/74/85/168187485.db2.gz SJEXNCUVQQZUBP-ZJUUUORDSA-N 0 1 232.349 -0.157 10 0 BBAEMN C[C@@H]1CCCCN1[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000084597573 176075715 /nfs/dbraw/zinc/07/57/15/176075715.db2.gz IIPLLLGVIIGHCS-KXUCPTDWSA-N 0 1 232.349 -0.015 10 0 BBAEMN C[C@H]1CCCCN1[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000084597574 177078478 /nfs/dbraw/zinc/07/84/78/177078478.db2.gz IIPLLLGVIIGHCS-LPEHRKFASA-N 0 1 232.349 -0.015 10 0 BBAEMN C[C@@H]1CN([C@@H]2CS(=O)(=O)C[C@@H]2N)C[C@H](C)O1 ZINC000084597579 177275013 /nfs/dbraw/zinc/27/50/13/177275013.db2.gz VCUPRUGILZYBOS-QCLAVDOMSA-N 0 1 248.348 -0.780 10 0 BBAEMN C[C@H]1CN([C@@H]2CS(=O)(=O)C[C@@H]2N)C[C@H](C)O1 ZINC000084597580 177274916 /nfs/dbraw/zinc/27/49/16/177274916.db2.gz VCUPRUGILZYBOS-AATLWQCWSA-N 0 1 248.348 -0.780 10 0 BBAEMN C[C@@H]1CN([C@@H]2CS(=O)(=O)C[C@@H]2N)C[C@@H](C)O1 ZINC000084597581 176316951 /nfs/dbraw/zinc/31/69/51/176316951.db2.gz VCUPRUGILZYBOS-DOLQZWNJSA-N 0 1 248.348 -0.780 10 0 BBAEMN C[C@@H]1CCCN([C@@H]2CS(=O)(=O)C[C@@H]2N)C1 ZINC000084597582 176103395 /nfs/dbraw/zinc/10/33/95/176103395.db2.gz VNGYYRXBFHUEQC-KXUCPTDWSA-N 0 1 232.349 -0.157 10 0 BBAEMN C[C@H]1CCCN([C@@H]2CS(=O)(=O)C[C@@H]2N)C1 ZINC000084597583 177104405 /nfs/dbraw/zinc/10/44/05/177104405.db2.gz VNGYYRXBFHUEQC-LPEHRKFASA-N 0 1 232.349 -0.157 10 0 BBAEMN CCCC[N@H+]1CC[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000084614811 188316680 /nfs/dbraw/zinc/31/66/80/188316680.db2.gz IODUPADKAVXSTI-AEJSXWLSSA-N 0 1 203.282 -0.425 10 0 BBAEMN OCc1ccc(CNC[C@@H](O)CO)o1 ZINC000085247560 538539096 /nfs/dbraw/zinc/53/90/96/538539096.db2.gz LUMGGINATWSCKO-SSDOTTSWSA-N 0 1 201.222 -0.785 10 0 BBAEMN CCCN1CCN(c2n[nH]c(N)n2)CC1 ZINC000085419933 519860073 /nfs/dbraw/zinc/86/00/73/519860073.db2.gz MRZLFVAJJVNAFC-UHFFFAOYSA-N 0 1 210.285 -0.081 10 0 BBAEMN CC(C)N1CCN(c2nc(N)n[nH]2)CC1 ZINC000085420408 519684016 /nfs/dbraw/zinc/68/40/16/519684016.db2.gz KJOYQQRTLYXVTL-UHFFFAOYSA-N 0 1 210.285 -0.083 10 0 BBAEMN CC(C)N1CCN(c2n[nH]c(N)n2)CC1 ZINC000085420408 519684015 /nfs/dbraw/zinc/68/40/15/519684015.db2.gz KJOYQQRTLYXVTL-UHFFFAOYSA-N 0 1 210.285 -0.083 10 0 BBAEMN NC(=O)Cc1ncc(Br)c(=O)[nH]1 ZINC000085449668 643751899 /nfs/dbraw/zinc/75/18/99/643751899.db2.gz WBCFMOQSWHZGBW-UHFFFAOYSA-N 0 1 232.037 -0.028 10 0 BBAEMN O=C(NC[C@@H]1CCC[C@@H]1O)c1cnn[nH]1 ZINC000085629049 384550686 /nfs/dbraw/zinc/55/06/86/384550686.db2.gz KQMBGTGXBGGRES-XPUUQOCRSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@H]1CCC[C@@H]1O)c1cnn[nH]1 ZINC000085629054 384550847 /nfs/dbraw/zinc/55/08/47/384550847.db2.gz KQMBGTGXBGGRES-SVRRBLITSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@@H]1CCC[C@H]1O)c1cnn[nH]1 ZINC000085629056 384549605 /nfs/dbraw/zinc/54/96/05/384549605.db2.gz KQMBGTGXBGGRES-POYBYMJQSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@H]1CCC[C@H]1O)c1cnn[nH]1 ZINC000085629058 384551129 /nfs/dbraw/zinc/55/11/29/384551129.db2.gz KQMBGTGXBGGRES-HTRCEHHLSA-N 0 1 210.237 -0.305 10 0 BBAEMN CN1CCO[C@H](CNCc2cnccn2)C1 ZINC000085790260 644450589 /nfs/dbraw/zinc/45/05/89/644450589.db2.gz OVEBVEKGWNOJDA-LLVKDONJSA-N 0 1 222.292 -0.103 10 0 BBAEMN CN1CCO[C@@H](CNCc2cnccn2)C1 ZINC000085790261 644452147 /nfs/dbraw/zinc/45/21/47/644452147.db2.gz OVEBVEKGWNOJDA-NSHDSACASA-N 0 1 222.292 -0.103 10 0 BBAEMN C[C@H](O)[C@](C)(O)[C@H]([NH3+])c1nc(C(=O)[O-])cs1 ZINC000085998603 177015583 /nfs/dbraw/zinc/01/55/83/177015583.db2.gz MIZASGHPGXVQAO-MOWLTNCRSA-N 0 1 246.288 -0.027 10 0 BBAEMN C[C@H](O)[C@@](C)(O)[C@H]([NH3+])c1nc(C(=O)[O-])cs1 ZINC000085998607 177010324 /nfs/dbraw/zinc/01/03/24/177010324.db2.gz MIZASGHPGXVQAO-AFEQZKEHSA-N 0 1 246.288 -0.027 10 0 BBAEMN Cc1c(CNCC(=O)N(C)C)cnn1C ZINC000086551915 386813130 /nfs/dbraw/zinc/81/31/30/386813130.db2.gz HBIOXCWIMCGMTD-UHFFFAOYSA-N 0 1 210.281 -0.094 10 0 BBAEMN CCNC(=O)CNCc1cnn(C)c1C ZINC000086551940 487518961 /nfs/dbraw/zinc/51/89/61/487518961.db2.gz SLDDTZZDODEWJI-UHFFFAOYSA-N 0 1 210.281 -0.046 10 0 BBAEMN COC(=O)[C@]1(N)CC[C@H](n2cncn2)C1 ZINC000086626855 538557028 /nfs/dbraw/zinc/55/70/28/538557028.db2.gz FGVBFQMSFBFGGW-CBAPKCEASA-N 0 1 210.237 -0.126 10 0 BBAEMN COC(=O)[C@@]1(N)CC[C@H](n2cncn2)C1 ZINC000086626858 538557971 /nfs/dbraw/zinc/55/79/71/538557971.db2.gz FGVBFQMSFBFGGW-IONNQARKSA-N 0 1 210.237 -0.126 10 0 BBAEMN COC(=O)[C@]1(N)CC[C@@H](n2cncn2)C1 ZINC000086626861 538558027 /nfs/dbraw/zinc/55/80/27/538558027.db2.gz FGVBFQMSFBFGGW-APPZFPTMSA-N 0 1 210.237 -0.126 10 0 BBAEMN COC(=O)[C@@]1(N)CC[C@@H](n2cncn2)C1 ZINC000086626864 538557269 /nfs/dbraw/zinc/55/72/69/538557269.db2.gz FGVBFQMSFBFGGW-VXNVDRBHSA-N 0 1 210.237 -0.126 10 0 BBAEMN Cc1cc(N2CCO[C@H](CO)C2)nc(N)n1 ZINC000086831466 631474713 /nfs/dbraw/zinc/47/47/13/631474713.db2.gz SSSAQMJCGIHERA-QMMMGPOBSA-N 0 1 224.264 -0.435 10 0 BBAEMN Cc1cc(N2CCO[C@@H](CO)C2)nc(N)n1 ZINC000086831467 631473423 /nfs/dbraw/zinc/47/34/23/631473423.db2.gz SSSAQMJCGIHERA-MRVPVSSYSA-N 0 1 224.264 -0.435 10 0 BBAEMN COC(=O)C[C@]1(N)CCS(=O)(=O)C1 ZINC000086851495 631474584 /nfs/dbraw/zinc/47/45/84/631474584.db2.gz MKWSTZBEXIGVGP-SSDOTTSWSA-N 0 1 207.251 -0.935 10 0 BBAEMN COC(=O)C[C@@]1(N)CCS(=O)(=O)C1 ZINC000086851496 644189022 /nfs/dbraw/zinc/18/90/22/644189022.db2.gz MKWSTZBEXIGVGP-ZETCQYMHSA-N 0 1 207.251 -0.935 10 0 BBAEMN O[C@H](CNC1COC1)COCC1CC1 ZINC000087195292 135111288 /nfs/dbraw/zinc/11/12/88/135111288.db2.gz RWKSUQPXMXAOKG-SNVBAGLBSA-N 0 1 201.266 -0.238 10 0 BBAEMN O[C@@H](CNC1COC1)COCC1CC1 ZINC000087195293 135111403 /nfs/dbraw/zinc/11/14/03/135111403.db2.gz RWKSUQPXMXAOKG-JTQLQIEISA-N 0 1 201.266 -0.238 10 0 BBAEMN CCOCCOC[C@H](O)CNC1COC1 ZINC000087195301 135111322 /nfs/dbraw/zinc/11/13/22/135111322.db2.gz VVNIEKCJMOTHCQ-SNVBAGLBSA-N 0 1 219.281 -0.611 10 0 BBAEMN CCOCCOC[C@@H](O)CNC1COC1 ZINC000087195302 135111400 /nfs/dbraw/zinc/11/14/00/135111400.db2.gz VVNIEKCJMOTHCQ-JTQLQIEISA-N 0 1 219.281 -0.611 10 0 BBAEMN C[C@@H]1CNCCN1C(=O)N[C@@H]1CCOC1 ZINC000087313832 518180334 /nfs/dbraw/zinc/18/03/34/518180334.db2.gz AXKOGGCQOJRZDM-RKDXNWHRSA-N 0 1 213.281 -0.221 10 0 BBAEMN C[C@H]1CNCCN1C(=O)N[C@@H]1CCOC1 ZINC000087313835 487638592 /nfs/dbraw/zinc/63/85/92/487638592.db2.gz AXKOGGCQOJRZDM-DTWKUNHWSA-N 0 1 213.281 -0.221 10 0 BBAEMN C[C@@H]1CNCCN1C(=O)N[C@H]1CCOC1 ZINC000087313837 487638724 /nfs/dbraw/zinc/63/87/24/487638724.db2.gz AXKOGGCQOJRZDM-BDAKNGLRSA-N 0 1 213.281 -0.221 10 0 BBAEMN C[C@H]1CNCCN1C(=O)N[C@H]1CCOC1 ZINC000087313839 487638707 /nfs/dbraw/zinc/63/87/07/487638707.db2.gz AXKOGGCQOJRZDM-IUCAKERBSA-N 0 1 213.281 -0.221 10 0 BBAEMN COC(=O)[C@H]1CN(CC(N)=O)C[C@H]1C ZINC000087400432 640884732 /nfs/dbraw/zinc/88/47/32/640884732.db2.gz XTVXFOURLPEEER-RQJHMYQMSA-N 0 1 200.238 -0.787 10 0 BBAEMN COC(=O)[C@H]1CN(CC(N)=O)C[C@@H]1C ZINC000087400433 640883916 /nfs/dbraw/zinc/88/39/16/640883916.db2.gz XTVXFOURLPEEER-BQBZGAKWSA-N 0 1 200.238 -0.787 10 0 BBAEMN O=C(N[C@@H]1CCC[C@H](O)C1)c1nc[nH]n1 ZINC000087443087 491088427 /nfs/dbraw/zinc/08/84/27/491088427.db2.gz IBSCRFXADVZTMM-RQJHMYQMSA-N 0 1 210.237 -0.162 10 0 BBAEMN O=C(N[C@@H]1CCC[C@H](O)C1)c1ncn[nH]1 ZINC000087443087 491088425 /nfs/dbraw/zinc/08/84/25/491088425.db2.gz IBSCRFXADVZTMM-RQJHMYQMSA-N 0 1 210.237 -0.162 10 0 BBAEMN O=C(N[C@H]1CCC[C@H](O)C1)c1nc[nH]n1 ZINC000087443089 491088444 /nfs/dbraw/zinc/08/84/44/491088444.db2.gz IBSCRFXADVZTMM-BQBZGAKWSA-N 0 1 210.237 -0.162 10 0 BBAEMN O=C(N[C@H]1CCC[C@H](O)C1)c1ncn[nH]1 ZINC000087443089 491088443 /nfs/dbraw/zinc/08/84/43/491088443.db2.gz IBSCRFXADVZTMM-BQBZGAKWSA-N 0 1 210.237 -0.162 10 0 BBAEMN O=C(N[C@@H]1CCC[C@@H](O)C1)c1nc[nH]n1 ZINC000087443092 491088410 /nfs/dbraw/zinc/08/84/10/491088410.db2.gz IBSCRFXADVZTMM-RNFRBKRXSA-N 0 1 210.237 -0.162 10 0 BBAEMN O=C(N[C@@H]1CCC[C@@H](O)C1)c1ncn[nH]1 ZINC000087443092 491088407 /nfs/dbraw/zinc/08/84/07/491088407.db2.gz IBSCRFXADVZTMM-RNFRBKRXSA-N 0 1 210.237 -0.162 10 0 BBAEMN O=C(N[C@H]1CCC[C@@H](O)C1)c1nc[nH]n1 ZINC000087443094 491088449 /nfs/dbraw/zinc/08/84/49/491088449.db2.gz IBSCRFXADVZTMM-NKWVEPMBSA-N 0 1 210.237 -0.162 10 0 BBAEMN O=C(N[C@H]1CCC[C@@H](O)C1)c1ncn[nH]1 ZINC000087443094 491088448 /nfs/dbraw/zinc/08/84/48/491088448.db2.gz IBSCRFXADVZTMM-NKWVEPMBSA-N 0 1 210.237 -0.162 10 0 BBAEMN O=C(NC[C@@H]1CCC[C@@H]1O)c1nc[nH]n1 ZINC000087445087 384794755 /nfs/dbraw/zinc/79/47/55/384794755.db2.gz OYVIOMNDSHDTMR-BQBZGAKWSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@@H]1CCC[C@@H]1O)c1ncn[nH]1 ZINC000087445087 384794750 /nfs/dbraw/zinc/79/47/50/384794750.db2.gz OYVIOMNDSHDTMR-BQBZGAKWSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@H]1CCC[C@@H]1O)c1nc[nH]n1 ZINC000087445089 182241715 /nfs/dbraw/zinc/24/17/15/182241715.db2.gz OYVIOMNDSHDTMR-RQJHMYQMSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@H]1CCC[C@@H]1O)c1ncn[nH]1 ZINC000087445089 182241713 /nfs/dbraw/zinc/24/17/13/182241713.db2.gz OYVIOMNDSHDTMR-RQJHMYQMSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@@H]1CCC[C@H]1O)c1nc[nH]n1 ZINC000087445091 384794728 /nfs/dbraw/zinc/79/47/28/384794728.db2.gz OYVIOMNDSHDTMR-NKWVEPMBSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@@H]1CCC[C@H]1O)c1ncn[nH]1 ZINC000087445091 384794723 /nfs/dbraw/zinc/79/47/23/384794723.db2.gz OYVIOMNDSHDTMR-NKWVEPMBSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@H]1CCC[C@H]1O)c1nc[nH]n1 ZINC000087445093 182242968 /nfs/dbraw/zinc/24/29/68/182242968.db2.gz OYVIOMNDSHDTMR-RNFRBKRXSA-N 0 1 210.237 -0.305 10 0 BBAEMN O=C(NC[C@H]1CCC[C@H]1O)c1ncn[nH]1 ZINC000087445093 182242965 /nfs/dbraw/zinc/24/29/65/182242965.db2.gz OYVIOMNDSHDTMR-RNFRBKRXSA-N 0 1 210.237 -0.305 10 0 BBAEMN COC[C@H](C)NC(=O)C[C@@H]1COCCN1 ZINC000087508290 487666052 /nfs/dbraw/zinc/66/60/52/487666052.db2.gz MWSGJJJCGDVODG-DTWKUNHWSA-N 0 1 216.281 -0.484 10 0 BBAEMN COC[C@H](C)NC(=O)C[C@H]1COCCN1 ZINC000087508298 487733324 /nfs/dbraw/zinc/73/33/24/487733324.db2.gz MWSGJJJCGDVODG-IUCAKERBSA-N 0 1 216.281 -0.484 10 0 BBAEMN C[C@@H]1COCCN1C(=O)C[C@@H]1COCCN1 ZINC000087508747 135148740 /nfs/dbraw/zinc/14/87/40/135148740.db2.gz ANCKRNPAKSCZPL-NXEZZACHSA-N 0 1 228.292 -0.388 10 0 BBAEMN C[C@H]1COCCN1C(=O)C[C@@H]1COCCN1 ZINC000087508750 135148942 /nfs/dbraw/zinc/14/89/42/135148942.db2.gz ANCKRNPAKSCZPL-VHSXEESVSA-N 0 1 228.292 -0.388 10 0 BBAEMN C[C@@H]1COCCN1C(=O)C[C@H]1COCCN1 ZINC000087508753 135148751 /nfs/dbraw/zinc/14/87/51/135148751.db2.gz ANCKRNPAKSCZPL-ZJUUUORDSA-N 0 1 228.292 -0.388 10 0 BBAEMN C[C@H]1COCCN1C(=O)C[C@H]1COCCN1 ZINC000087508755 135149025 /nfs/dbraw/zinc/14/90/25/135149025.db2.gz ANCKRNPAKSCZPL-UWVGGRQHSA-N 0 1 228.292 -0.388 10 0 BBAEMN O=C(C[C@@H]1COCCN1)N[C@H]1CCCOC1 ZINC000087509614 135149843 /nfs/dbraw/zinc/14/98/43/135149843.db2.gz FPKKLKYMFKVFHK-VHSXEESVSA-N 0 1 228.292 -0.340 10 0 BBAEMN O=C(C[C@@H]1COCCN1)N[C@@H]1CCCOC1 ZINC000087509617 135149854 /nfs/dbraw/zinc/14/98/54/135149854.db2.gz FPKKLKYMFKVFHK-NXEZZACHSA-N 0 1 228.292 -0.340 10 0 BBAEMN O=C(C[C@H]1COCCN1)N[C@H]1CCCOC1 ZINC000087509619 135150122 /nfs/dbraw/zinc/15/01/22/135150122.db2.gz FPKKLKYMFKVFHK-UWVGGRQHSA-N 0 1 228.292 -0.340 10 0 BBAEMN O=C(C[C@H]1COCCN1)N[C@@H]1CCCOC1 ZINC000087509621 135149798 /nfs/dbraw/zinc/14/97/98/135149798.db2.gz FPKKLKYMFKVFHK-ZJUUUORDSA-N 0 1 228.292 -0.340 10 0 BBAEMN C[C@H](O)CCNC(=O)C[C@@H]1COCCN1 ZINC000087509822 135150076 /nfs/dbraw/zinc/15/00/76/135150076.db2.gz OBQJBHIDMZBOPG-DTWKUNHWSA-N 0 1 216.281 -0.748 10 0 BBAEMN C[C@@H](O)CCNC(=O)C[C@@H]1COCCN1 ZINC000087509825 135149744 /nfs/dbraw/zinc/14/97/44/135149744.db2.gz OBQJBHIDMZBOPG-RKDXNWHRSA-N 0 1 216.281 -0.748 10 0 BBAEMN C[C@H](O)CCNC(=O)C[C@H]1COCCN1 ZINC000087509828 135149889 /nfs/dbraw/zinc/14/98/89/135149889.db2.gz OBQJBHIDMZBOPG-IUCAKERBSA-N 0 1 216.281 -0.748 10 0 BBAEMN C[C@@H](O)CCNC(=O)C[C@H]1COCCN1 ZINC000087509832 135149746 /nfs/dbraw/zinc/14/97/46/135149746.db2.gz OBQJBHIDMZBOPG-BDAKNGLRSA-N 0 1 216.281 -0.748 10 0 BBAEMN COC[C@@H](N)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000088002189 343689639 /nfs/dbraw/zinc/68/96/39/343689639.db2.gz FDENZBLOXOGDAS-HRDYMLBCSA-N 0 1 216.281 -0.404 10 0 BBAEMN CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H](N)COC ZINC000088002411 351483419 /nfs/dbraw/zinc/48/34/19/351483419.db2.gz CIIMZOBOZNDHMU-NXEZZACHSA-N 0 1 229.324 -0.439 10 0 BBAEMN CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H](N)COC ZINC000088002412 351483787 /nfs/dbraw/zinc/48/37/87/351483787.db2.gz CIIMZOBOZNDHMU-VHSXEESVSA-N 0 1 229.324 -0.439 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@@H]1CCCO1 ZINC000088002455 343689376 /nfs/dbraw/zinc/68/93/76/343689376.db2.gz NXZIGYOJRJSNQI-JGVFFNPUSA-N 0 1 202.254 -0.745 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@H]1CCCO1 ZINC000088002456 343689590 /nfs/dbraw/zinc/68/95/90/343689590.db2.gz NXZIGYOJRJSNQI-HTQZYQBOSA-N 0 1 202.254 -0.745 10 0 BBAEMN CCN1CCN(C(=O)[C@H](N)COC)CC1 ZINC000088002465 343689401 /nfs/dbraw/zinc/68/94/01/343689401.db2.gz OYSFKGXAPBAOKO-SECBINFHSA-N 0 1 215.297 -0.876 10 0 BBAEMN CCN1CCN(C(=O)[C@@H](N)COC)CC1 ZINC000088002466 343689364 /nfs/dbraw/zinc/68/93/64/343689364.db2.gz OYSFKGXAPBAOKO-VIFPVBQESA-N 0 1 215.297 -0.876 10 0 BBAEMN COC[C@H](N)C(=O)NCCc1ccccn1 ZINC000088002489 351483498 /nfs/dbraw/zinc/48/34/98/351483498.db2.gz PSBLEPZNHORMOJ-JTQLQIEISA-N 0 1 223.276 -0.286 10 0 BBAEMN COC[C@@H](N)C(=O)NCCc1ccccn1 ZINC000088002490 351483742 /nfs/dbraw/zinc/48/37/42/351483742.db2.gz PSBLEPZNHORMOJ-SNVBAGLBSA-N 0 1 223.276 -0.286 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[N@H+](C)CC1 ZINC000088002538 351480398 /nfs/dbraw/zinc/48/03/98/351480398.db2.gz BOLQWKWMUUMXCN-VIFPVBQESA-N 0 1 215.297 -0.876 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCSCC1 ZINC000088002542 536659215 /nfs/dbraw/zinc/65/92/15/536659215.db2.gz NFWMTVAYPXTXPO-SSDOTTSWSA-N 0 1 204.295 -0.465 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)[C@@H]1CCSC1 ZINC000088002693 343689350 /nfs/dbraw/zinc/68/93/50/343689350.db2.gz ODUVSDOPBWFOPY-HTQZYQBOSA-N 0 1 218.322 -0.076 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)[C@H]1CCSC1 ZINC000088002694 343689361 /nfs/dbraw/zinc/68/93/61/343689361.db2.gz ODUVSDOPBWFOPY-JGVFFNPUSA-N 0 1 218.322 -0.076 10 0 BBAEMN COC[C@H](N)C(=O)N(C)[C@@H]1CCSC1 ZINC000088002695 343689347 /nfs/dbraw/zinc/68/93/47/343689347.db2.gz ODUVSDOPBWFOPY-SFYZADRCSA-N 0 1 218.322 -0.076 10 0 BBAEMN COC[C@H](N)C(=O)N(C)[C@H]1CCSC1 ZINC000088002696 343689452 /nfs/dbraw/zinc/68/94/52/343689452.db2.gz ODUVSDOPBWFOPY-YUMQZZPRSA-N 0 1 218.322 -0.076 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCOC[C@H]1C ZINC000088002856 641222599 /nfs/dbraw/zinc/22/25/99/641222599.db2.gz SXCSZNHBKXVTQK-HTQZYQBOSA-N 0 1 202.254 -0.793 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCOC[C@@H]1C ZINC000088002857 641223861 /nfs/dbraw/zinc/22/38/61/641223861.db2.gz SXCSZNHBKXVTQK-JGVFFNPUSA-N 0 1 202.254 -0.793 10 0 BBAEMN COC[C@H](N)C(=O)N1CCOC[C@H]1C ZINC000088002858 641222106 /nfs/dbraw/zinc/22/21/06/641222106.db2.gz SXCSZNHBKXVTQK-SFYZADRCSA-N 0 1 202.254 -0.793 10 0 BBAEMN COC[C@H](N)C(=O)N1CCOC[C@@H]1C ZINC000088002859 641223172 /nfs/dbraw/zinc/22/31/72/641223172.db2.gz SXCSZNHBKXVTQK-YUMQZZPRSA-N 0 1 202.254 -0.793 10 0 BBAEMN CCn1cc(NC(=O)[C@H](N)COC)cn1 ZINC000088002864 343689535 /nfs/dbraw/zinc/68/95/35/343689535.db2.gz SXDNCGXPYASPLX-MRVPVSSYSA-N 0 1 212.253 -0.185 10 0 BBAEMN CC[C@@H]1CN(C(=O)[C@H](N)COC)CCO1 ZINC000088002896 351487874 /nfs/dbraw/zinc/48/78/74/351487874.db2.gz ZAIAIRJVXVWRJJ-RKDXNWHRSA-N 0 1 216.281 -0.403 10 0 BBAEMN CC[C@H]1CN(C(=O)[C@H](N)COC)CCO1 ZINC000088002897 343689587 /nfs/dbraw/zinc/68/95/87/343689587.db2.gz ZAIAIRJVXVWRJJ-DTWKUNHWSA-N 0 1 216.281 -0.403 10 0 BBAEMN CC[C@@H]1CO[C@H](C)CN1C(=O)[C@H](N)COC ZINC000088002944 397979872 /nfs/dbraw/zinc/97/98/72/397979872.db2.gz TZLUDEGAVRILJF-OPRDCNLKSA-N 0 1 230.308 -0.014 10 0 BBAEMN CC[C@@H]1CO[C@@H](C)CN1C(=O)[C@H](N)COC ZINC000088002946 385918291 /nfs/dbraw/zinc/91/82/91/385918291.db2.gz TZLUDEGAVRILJF-IVZWLZJFSA-N 0 1 230.308 -0.014 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCOC(C)(C)C1 ZINC000088003011 343689332 /nfs/dbraw/zinc/68/93/32/343689332.db2.gz WSTIPMUOBIVQNO-MRVPVSSYSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@H](N)C(=O)N1CCOC(C)(C)C1 ZINC000088003012 343689320 /nfs/dbraw/zinc/68/93/20/343689320.db2.gz WSTIPMUOBIVQNO-QMMMGPOBSA-N 0 1 216.281 -0.403 10 0 BBAEMN CC[C@@H]1COCCN1C(=O)[C@H](N)COC ZINC000088003019 385918922 /nfs/dbraw/zinc/91/89/22/385918922.db2.gz NIAINJJAYIZEHS-RKDXNWHRSA-N 0 1 216.281 -0.403 10 0 BBAEMN CC[C@H]1COCCN1C(=O)[C@H](N)COC ZINC000088003020 343689574 /nfs/dbraw/zinc/68/95/74/343689574.db2.gz NIAINJJAYIZEHS-DTWKUNHWSA-N 0 1 216.281 -0.403 10 0 BBAEMN CC[C@@H]1COCCN1C(=O)[C@@H](N)COC ZINC000088003021 343689518 /nfs/dbraw/zinc/68/95/18/343689518.db2.gz NIAINJJAYIZEHS-BDAKNGLRSA-N 0 1 216.281 -0.403 10 0 BBAEMN CC[C@H]1COCCN1C(=O)[C@@H](N)COC ZINC000088003022 343689657 /nfs/dbraw/zinc/68/96/57/343689657.db2.gz NIAINJJAYIZEHS-IUCAKERBSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H](C)Cn1cccn1 ZINC000088003037 351488955 /nfs/dbraw/zinc/48/89/55/351488955.db2.gz PFJOHSRNBVNVDR-DTWKUNHWSA-N 0 1 226.280 -0.639 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H](C)Cn1cccn1 ZINC000088003038 536668602 /nfs/dbraw/zinc/66/86/02/536668602.db2.gz PFJOHSRNBVNVDR-RKDXNWHRSA-N 0 1 226.280 -0.639 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H](C)Cn1cccn1 ZINC000088003039 136282671 /nfs/dbraw/zinc/28/26/71/136282671.db2.gz PFJOHSRNBVNVDR-IUCAKERBSA-N 0 1 226.280 -0.639 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](C)Cn1cccn1 ZINC000088003040 136282497 /nfs/dbraw/zinc/28/24/97/136282497.db2.gz PFJOHSRNBVNVDR-BDAKNGLRSA-N 0 1 226.280 -0.639 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000088003045 487698348 /nfs/dbraw/zinc/69/83/48/487698348.db2.gz QMPHQAOHJRWAKV-VGMNWLOBSA-N 0 1 216.281 -0.620 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000088003047 487748119 /nfs/dbraw/zinc/74/81/19/487748119.db2.gz QMPHQAOHJRWAKV-CIUDSAMLSA-N 0 1 216.281 -0.620 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)CC(F)(F)F ZINC000088003147 487748102 /nfs/dbraw/zinc/74/81/02/487748102.db2.gz IPQRJGDEZSYHMT-RXMQYKEDSA-N 0 1 214.187 -0.019 10 0 BBAEMN COC[C@H](N)C(=O)NCCc1cccnc1 ZINC000088003156 536861922 /nfs/dbraw/zinc/86/19/22/536861922.db2.gz SOQVEVPUOGDNMH-JTQLQIEISA-N 0 1 223.276 -0.286 10 0 BBAEMN COC[C@@H](N)C(=O)NCCc1cccnc1 ZINC000088003157 136282652 /nfs/dbraw/zinc/28/26/52/136282652.db2.gz SOQVEVPUOGDNMH-SNVBAGLBSA-N 0 1 223.276 -0.286 10 0 BBAEMN COC[C@@H](N)C(=O)NCCc1ccncc1 ZINC000088003164 136282514 /nfs/dbraw/zinc/28/25/14/136282514.db2.gz LFOFRVFSRXJJKB-SNVBAGLBSA-N 0 1 223.276 -0.286 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)CCCC(=O)OC ZINC000088003267 356413968 /nfs/dbraw/zinc/41/39/68/356413968.db2.gz SFOPPJPHOYTJSP-MRVPVSSYSA-N 0 1 232.280 -0.628 10 0 BBAEMN COC[C@H](N)C(=O)N(C)CCCC(=O)OC ZINC000088003268 356414032 /nfs/dbraw/zinc/41/40/32/356414032.db2.gz SFOPPJPHOYTJSP-QMMMGPOBSA-N 0 1 232.280 -0.628 10 0 BBAEMN COC[C@H](N)C(=O)N1CCN(C2CC2)CC1 ZINC000088003359 136283558 /nfs/dbraw/zinc/28/35/58/136283558.db2.gz PCASANLBMDOCCW-JTQLQIEISA-N 0 1 227.308 -0.733 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCN(C2CC2)CC1 ZINC000088003360 536657452 /nfs/dbraw/zinc/65/74/52/536657452.db2.gz PCASANLBMDOCCW-SNVBAGLBSA-N 0 1 227.308 -0.733 10 0 BBAEMN CCN(C[C@@H]1CCOC1)C(=O)[C@H](N)COC ZINC000088003361 487697658 /nfs/dbraw/zinc/69/76/58/487697658.db2.gz BUZDOEWRMNDMPL-VHSXEESVSA-N 0 1 230.308 -0.155 10 0 BBAEMN CCN(C[C@H]1CCOC1)C(=O)[C@H](N)COC ZINC000088003362 487697834 /nfs/dbraw/zinc/69/78/34/487697834.db2.gz BUZDOEWRMNDMPL-NXEZZACHSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@H](N)C(=O)NCC[C@@H]1CCCO1 ZINC000088003427 487698031 /nfs/dbraw/zinc/69/80/31/487698031.db2.gz NCVWNZLBXMLXLE-IUCAKERBSA-N 0 1 216.281 -0.355 10 0 BBAEMN COC[C@@H](N)C(=O)NCC[C@@H]1CCCO1 ZINC000088003428 487697782 /nfs/dbraw/zinc/69/77/82/487697782.db2.gz NCVWNZLBXMLXLE-DTWKUNHWSA-N 0 1 216.281 -0.355 10 0 BBAEMN COC[C@H](N)C(=O)NCC[C@H]1CCCO1 ZINC000088003429 487698022 /nfs/dbraw/zinc/69/80/22/487698022.db2.gz NCVWNZLBXMLXLE-BDAKNGLRSA-N 0 1 216.281 -0.355 10 0 BBAEMN COC[C@@H](N)C(=O)NCC[C@H]1CCCO1 ZINC000088003430 487697698 /nfs/dbraw/zinc/69/76/98/487697698.db2.gz NCVWNZLBXMLXLE-RKDXNWHRSA-N 0 1 216.281 -0.355 10 0 BBAEMN CC[N@H+]1CCC[C@H](NC(=O)[C@H](N)COC)C1 ZINC000088003594 351508946 /nfs/dbraw/zinc/50/89/46/351508946.db2.gz RHRZVTISHBQTPO-VHSXEESVSA-N 0 1 229.324 -0.439 10 0 BBAEMN CC[N@H+]1CCC[C@@H](NC(=O)[C@H](N)COC)C1 ZINC000088003595 351509015 /nfs/dbraw/zinc/50/90/15/351509015.db2.gz RHRZVTISHBQTPO-NXEZZACHSA-N 0 1 229.324 -0.439 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H]1CCC[N@H+](C)C1 ZINC000088003600 487698067 /nfs/dbraw/zinc/69/80/67/487698067.db2.gz HXJZOPHAINPARG-DTWKUNHWSA-N 0 1 215.297 -0.830 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCC[N@H+](C)C1 ZINC000088003601 487697480 /nfs/dbraw/zinc/69/74/80/487697480.db2.gz HXJZOPHAINPARG-RKDXNWHRSA-N 0 1 215.297 -0.830 10 0 BBAEMN COC[C@H](N)C(=O)N1CCCSCC1 ZINC000088003731 536860564 /nfs/dbraw/zinc/86/05/64/536860564.db2.gz VKCJZMGQWFLNRU-QMMMGPOBSA-N 0 1 218.322 -0.074 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCCSCC1 ZINC000088003732 536655230 /nfs/dbraw/zinc/65/52/30/536655230.db2.gz VKCJZMGQWFLNRU-MRVPVSSYSA-N 0 1 218.322 -0.074 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)C[C@@H]1CCCO1 ZINC000088003741 136283035 /nfs/dbraw/zinc/28/30/35/136283035.db2.gz IUUKOMONDRCTFE-DTWKUNHWSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)C[C@H]1CCCO1 ZINC000088003742 136282891 /nfs/dbraw/zinc/28/28/91/136282891.db2.gz IUUKOMONDRCTFE-RKDXNWHRSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@@H]1CCCO1 ZINC000088003743 136283039 /nfs/dbraw/zinc/28/30/39/136283039.db2.gz IUUKOMONDRCTFE-IUCAKERBSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@H]1CCCO1 ZINC000088003744 136282865 /nfs/dbraw/zinc/28/28/65/136282865.db2.gz IUUKOMONDRCTFE-BDAKNGLRSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)C[C@@H]1CCCCO1 ZINC000088003745 136283141 /nfs/dbraw/zinc/28/31/41/136283141.db2.gz DHFXZGRCAFXWGL-VHSXEESVSA-N 0 1 230.308 -0.012 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)C[C@H]1CCCCO1 ZINC000088003746 136283137 /nfs/dbraw/zinc/28/31/37/136283137.db2.gz DHFXZGRCAFXWGL-NXEZZACHSA-N 0 1 230.308 -0.012 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@@H]1CCCCO1 ZINC000088003747 136282738 /nfs/dbraw/zinc/28/27/38/136282738.db2.gz DHFXZGRCAFXWGL-UWVGGRQHSA-N 0 1 230.308 -0.012 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@H]1CCCCO1 ZINC000088003748 136282894 /nfs/dbraw/zinc/28/28/94/136282894.db2.gz DHFXZGRCAFXWGL-ZJUUUORDSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCN(C[C@@H]1CCCO1)C(=O)[C@H](N)COC ZINC000088003749 136282985 /nfs/dbraw/zinc/28/29/85/136282985.db2.gz HSZNLFCAFFMVNB-VHSXEESVSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCN(C[C@H]1CCCO1)C(=O)[C@H](N)COC ZINC000088003750 136283064 /nfs/dbraw/zinc/28/30/64/136283064.db2.gz HSZNLFCAFFMVNB-NXEZZACHSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCN(C[C@@H]1CCCO1)C(=O)[C@@H](N)COC ZINC000088003751 136283059 /nfs/dbraw/zinc/28/30/59/136283059.db2.gz HSZNLFCAFFMVNB-UWVGGRQHSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCN(C[C@H]1CCCO1)C(=O)[C@@H](N)COC ZINC000088003752 136283091 /nfs/dbraw/zinc/28/30/91/136283091.db2.gz HSZNLFCAFFMVNB-ZJUUUORDSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCOC(=O)[C@@H](C)NC(=O)[C@H](N)COC ZINC000088003823 641223560 /nfs/dbraw/zinc/22/35/60/641223560.db2.gz ZKRDRIXNQDZDOR-RNFRBKRXSA-N 0 1 218.253 -0.972 10 0 BBAEMN CCOC(=O)[C@H](C)NC(=O)[C@H](N)COC ZINC000088003824 641223028 /nfs/dbraw/zinc/22/30/28/641223028.db2.gz ZKRDRIXNQDZDOR-NKWVEPMBSA-N 0 1 218.253 -0.972 10 0 BBAEMN CCOC(=O)[C@@H](C)NC(=O)[C@@H](N)COC ZINC000088003825 641222147 /nfs/dbraw/zinc/22/21/47/641222147.db2.gz ZKRDRIXNQDZDOR-RQJHMYQMSA-N 0 1 218.253 -0.972 10 0 BBAEMN CCOC(=O)[C@H](C)NC(=O)[C@@H](N)COC ZINC000088003826 641222964 /nfs/dbraw/zinc/22/29/64/641222964.db2.gz ZKRDRIXNQDZDOR-BQBZGAKWSA-N 0 1 218.253 -0.972 10 0 BBAEMN CCO[C@@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000088003849 487697800 /nfs/dbraw/zinc/69/78/00/487697800.db2.gz RBBDMKFNVVJREI-NXEZZACHSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCO[C@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000088003850 487697601 /nfs/dbraw/zinc/69/76/01/487697601.db2.gz RBBDMKFNVVJREI-VHSXEESVSA-N 0 1 230.308 -0.012 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@@H]1CCCCO1 ZINC000088003870 136282938 /nfs/dbraw/zinc/28/29/38/136282938.db2.gz AEEWLOKXIFGYRE-DTWKUNHWSA-N 0 1 216.281 -0.355 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@H]1CCCCO1 ZINC000088003872 536660643 /nfs/dbraw/zinc/66/06/43/536660643.db2.gz AEEWLOKXIFGYRE-RKDXNWHRSA-N 0 1 216.281 -0.355 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCO[C@@H]2CCC[C@@H]21 ZINC000088003884 487697505 /nfs/dbraw/zinc/69/75/05/487697505.db2.gz RBYQXVLEMUOWTR-KXUCPTDWSA-N 0 1 228.292 -0.260 10 0 BBAEMN COC[C@@H](N)C(=O)N1C[C@@H](C)OC(C)(C)C1 ZINC000088003983 136282763 /nfs/dbraw/zinc/28/27/63/136282763.db2.gz BPVQAAWJCUJRIK-RKDXNWHRSA-N 0 1 230.308 -0.014 10 0 BBAEMN COC[C@@H](N)C(=O)N1C[C@H](C)OC(C)(C)C1 ZINC000088003984 136282817 /nfs/dbraw/zinc/28/28/17/136282817.db2.gz BPVQAAWJCUJRIK-DTWKUNHWSA-N 0 1 230.308 -0.014 10 0 BBAEMN COC[C@H](N)C(=O)N1C[C@@H](C)OC(C)(C)C1 ZINC000088003985 136282796 /nfs/dbraw/zinc/28/27/96/136282796.db2.gz BPVQAAWJCUJRIK-BDAKNGLRSA-N 0 1 230.308 -0.014 10 0 BBAEMN COC[C@H](N)C(=O)N1C[C@H](C)OC(C)(C)C1 ZINC000088003986 136283099 /nfs/dbraw/zinc/28/30/99/136283099.db2.gz BPVQAAWJCUJRIK-IUCAKERBSA-N 0 1 230.308 -0.014 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1cccc(C)n1 ZINC000088004049 344237458 /nfs/dbraw/zinc/23/74/58/344237458.db2.gz QLFVUWPJJNNGBS-SNVBAGLBSA-N 0 1 223.276 -0.020 10 0 BBAEMN COC[C@H](N)C(=O)NCc1cccc(C)n1 ZINC000088004050 362819297 /nfs/dbraw/zinc/81/92/97/362819297.db2.gz QLFVUWPJJNNGBS-JTQLQIEISA-N 0 1 223.276 -0.020 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCCC[C@@H]1O ZINC000088004069 362819338 /nfs/dbraw/zinc/81/93/38/362819338.db2.gz NWEBJJFXRIUMSI-CIUDSAMLSA-N 0 1 216.281 -0.620 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H]1CCCC[C@@H]1O ZINC000088004070 362819871 /nfs/dbraw/zinc/81/98/71/362819871.db2.gz NWEBJJFXRIUMSI-VGMNWLOBSA-N 0 1 216.281 -0.620 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCCO[C@H](C)C1 ZINC000088004217 536655013 /nfs/dbraw/zinc/65/50/13/536655013.db2.gz JJARUEAOOBCPBO-RKDXNWHRSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCCO[C@@H](C)C1 ZINC000088004218 536655397 /nfs/dbraw/zinc/65/53/97/536655397.db2.gz JJARUEAOOBCPBO-DTWKUNHWSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1ccc(C)nc1 ZINC000088004231 536661435 /nfs/dbraw/zinc/66/14/35/536661435.db2.gz FYPZETSJZLHFJR-SNVBAGLBSA-N 0 1 223.276 -0.020 10 0 BBAEMN COC[C@H](N)C(=O)NCc1ccc(C)nc1 ZINC000088004232 136283179 /nfs/dbraw/zinc/28/31/79/136283179.db2.gz FYPZETSJZLHFJR-JTQLQIEISA-N 0 1 223.276 -0.020 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1ncccc1C ZINC000088004307 536665418 /nfs/dbraw/zinc/66/54/18/536665418.db2.gz DPXKGBIRULVWRE-SECBINFHSA-N 0 1 223.276 -0.020 10 0 BBAEMN COC[C@H](N)C(=O)NCc1ncccc1C ZINC000088004308 136283434 /nfs/dbraw/zinc/28/34/34/136283434.db2.gz DPXKGBIRULVWRE-VIFPVBQESA-N 0 1 223.276 -0.020 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCOC1 ZINC000088004315 136283458 /nfs/dbraw/zinc/28/34/58/136283458.db2.gz RVYJMSPGQZINEH-SFYZADRCSA-N 0 1 202.254 -0.745 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCCOC1 ZINC000088004316 536666928 /nfs/dbraw/zinc/66/69/28/536666928.db2.gz RVYJMSPGQZINEH-HTQZYQBOSA-N 0 1 202.254 -0.745 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCCOC1 ZINC000088004317 136283472 /nfs/dbraw/zinc/28/34/72/136283472.db2.gz RVYJMSPGQZINEH-YUMQZZPRSA-N 0 1 202.254 -0.745 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H]1CCCOC1 ZINC000088004318 536670023 /nfs/dbraw/zinc/67/00/23/536670023.db2.gz RVYJMSPGQZINEH-JGVFFNPUSA-N 0 1 202.254 -0.745 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)C[C@@H]1CCCOC1 ZINC000088004367 136283668 /nfs/dbraw/zinc/28/36/68/136283668.db2.gz IWDWJQPKZOWJSC-VHSXEESVSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)C[C@H]1CCCOC1 ZINC000088004368 136283591 /nfs/dbraw/zinc/28/35/91/136283591.db2.gz IWDWJQPKZOWJSC-NXEZZACHSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@@H]1CCCOC1 ZINC000088004369 351509598 /nfs/dbraw/zinc/50/95/98/351509598.db2.gz IWDWJQPKZOWJSC-UWVGGRQHSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@H]1CCCOC1 ZINC000088004370 133544620 /nfs/dbraw/zinc/54/46/20/133544620.db2.gz IWDWJQPKZOWJSC-ZJUUUORDSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)CC1CCOCC1 ZINC000088004371 322886775 /nfs/dbraw/zinc/88/67/75/322886775.db2.gz IBWQKMCLWNBKTJ-SNVBAGLBSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC(COC)CC1 ZINC000088004443 351509729 /nfs/dbraw/zinc/50/97/29/351509729.db2.gz QHZCMXWKARUAHX-SNVBAGLBSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCSC[C@H]1C ZINC000088004475 536658709 /nfs/dbraw/zinc/65/87/09/536658709.db2.gz SRYZOLWATQUEFF-HTQZYQBOSA-N 0 1 218.322 -0.076 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCSC[C@@H]1C ZINC000088004476 343687913 /nfs/dbraw/zinc/68/79/13/343687913.db2.gz SRYZOLWATQUEFF-JGVFFNPUSA-N 0 1 218.322 -0.076 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000088004659 641222256 /nfs/dbraw/zinc/22/22/56/641222256.db2.gz IHSKRUSGRPVVML-GUBZILKMSA-N 0 1 230.308 -0.373 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@H]1CCCC[C@@H]1O ZINC000088004661 641222172 /nfs/dbraw/zinc/22/21/72/641222172.db2.gz IHSKRUSGRPVVML-UTLUCORTSA-N 0 1 230.308 -0.373 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H](COC)C(C)C ZINC000088004699 362819589 /nfs/dbraw/zinc/81/95/89/362819589.db2.gz WYEYEKTXIKVPRT-RKDXNWHRSA-N 0 1 218.297 -0.253 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H](COC)C(C)C ZINC000088004700 362819684 /nfs/dbraw/zinc/81/96/84/362819684.db2.gz WYEYEKTXIKVPRT-BDAKNGLRSA-N 0 1 218.297 -0.253 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000088004812 641223206 /nfs/dbraw/zinc/22/32/06/641223206.db2.gz AVDNDBBECWDZMF-CIUDSAMLSA-N 0 1 216.281 -0.763 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H](CO)C(C)C ZINC000088004942 487697905 /nfs/dbraw/zinc/69/79/05/487697905.db2.gz ZAVYRBPECSSPEC-HTQZYQBOSA-N 0 1 204.270 -0.907 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](CO)C(C)C ZINC000088004944 487697614 /nfs/dbraw/zinc/69/76/14/487697614.db2.gz ZAVYRBPECSSPEC-JGVFFNPUSA-N 0 1 204.270 -0.907 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@@]1(C)CCCO1 ZINC000088005046 641222279 /nfs/dbraw/zinc/22/22/79/641222279.db2.gz ORQKQAYUIMCTSY-PSASIEDQSA-N 0 1 216.281 -0.355 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@]1(C)CCCO1 ZINC000088005047 641223070 /nfs/dbraw/zinc/22/30/70/641223070.db2.gz ORQKQAYUIMCTSY-SCZZXKLOSA-N 0 1 216.281 -0.355 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@]1(C)CCCO1 ZINC000088005048 641222422 /nfs/dbraw/zinc/22/24/22/641222422.db2.gz ORQKQAYUIMCTSY-WCBMZHEXSA-N 0 1 216.281 -0.355 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)CCOCC1CC1 ZINC000088005068 351512380 /nfs/dbraw/zinc/51/23/80/351512380.db2.gz XZOGPIWSOMCNKM-SNVBAGLBSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H]1CCCS1 ZINC000088005080 343688365 /nfs/dbraw/zinc/68/83/65/343688365.db2.gz OWPCMVXOVXSPFH-YUMQZZPRSA-N 0 1 218.322 -0.028 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@@H]1CCCS1 ZINC000088005081 351511861 /nfs/dbraw/zinc/51/18/61/351511861.db2.gz OWPCMVXOVXSPFH-JGVFFNPUSA-N 0 1 218.322 -0.028 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@H]1CCCS1 ZINC000088005082 343688336 /nfs/dbraw/zinc/68/83/36/343688336.db2.gz OWPCMVXOVXSPFH-SFYZADRCSA-N 0 1 218.322 -0.028 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@H]1CCCS1 ZINC000088005083 343688421 /nfs/dbraw/zinc/68/84/21/343688421.db2.gz OWPCMVXOVXSPFH-HTQZYQBOSA-N 0 1 218.322 -0.028 10 0 BBAEMN OC[C@@H]1CN([C@@H]2CCCC[C@H]2O)CCO1 ZINC000088093743 487702934 /nfs/dbraw/zinc/70/29/34/487702934.db2.gz GRSCQENAKMRWJL-HBNTYKKESA-N 0 1 215.293 -0.017 10 0 BBAEMN OC[C@@H]1CN([C@@H]2CCC[C@H]2O)CCO1 ZINC000088093747 487702638 /nfs/dbraw/zinc/70/26/38/487702638.db2.gz NZCKTNFCZGFULV-IVZWLZJFSA-N 0 1 201.266 -0.407 10 0 BBAEMN C[C@H](NC(=O)c1cnn[nH]1)C(=O)N(C)C ZINC000088342217 343724041 /nfs/dbraw/zinc/72/40/41/343724041.db2.gz AMBKSFROSHBYIU-YFKPBYRVSA-N 0 1 211.225 -0.989 10 0 BBAEMN NC(=O)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000089195123 181312406 /nfs/dbraw/zinc/31/24/06/181312406.db2.gz OUDBNNAQVMFDPG-UHFFFAOYSA-N 0 1 204.189 -0.239 10 0 BBAEMN NC(=O)Cc1cccc2nc(C(N)=O)[nH]c21 ZINC000089195124 181247263 /nfs/dbraw/zinc/24/72/63/181247263.db2.gz VWMLCBBOMDKVPP-UHFFFAOYSA-N 0 1 218.216 -0.310 10 0 BBAEMN c1nc(N2CCOCC2)n2c1CNCC2 ZINC000089195614 383942251 /nfs/dbraw/zinc/94/22/51/383942251.db2.gz SYIACJCZKWVOPG-UHFFFAOYSA-N 0 1 208.265 -0.177 10 0 BBAEMN NCC(=O)Nc1cccc2c1CNC2=O ZINC000089210893 181355959 /nfs/dbraw/zinc/35/59/59/181355959.db2.gz UCOLVWDYODCSAN-UHFFFAOYSA-N 0 1 205.217 -0.173 10 0 BBAEMN CS(=O)(=O)Oc1nc(N)nc2cn[nH]c21 ZINC000089212030 383947345 /nfs/dbraw/zinc/94/73/45/383947345.db2.gz LVUNXMDFVCSUAF-UHFFFAOYSA-N 0 1 229.221 -0.727 10 0 BBAEMN CS(=O)(=O)c1nc(N)nc2[nH]ncc21 ZINC000089222723 383950351 /nfs/dbraw/zinc/95/03/51/383950351.db2.gz SZMJHGUIKDLDPS-UHFFFAOYSA-N 0 1 213.222 -0.661 10 0 BBAEMN c1nc2c(c(N3CCOCC3)n1)CCNC2 ZINC000090677176 384068252 /nfs/dbraw/zinc/06/82/52/384068252.db2.gz LEKXDIYYKNLBCL-UHFFFAOYSA-N 0 1 220.276 -0.041 10 0 BBAEMN CC(C)[C@@H]1C[N@@H+](CC(N)=O)C[C@H]1C(=O)[O-] ZINC000091755040 644637046 /nfs/dbraw/zinc/63/70/46/644637046.db2.gz QLBLXZNFNGQOBV-JGVFFNPUSA-N 0 1 214.265 -0.240 10 0 BBAEMN COC(=O)[C@H]1CN(CC(=O)N(C)C)C[C@H]1C ZINC000094996238 644734941 /nfs/dbraw/zinc/73/49/41/644734941.db2.gz FQAQPZRFSZJQPX-BDAKNGLRSA-N 0 1 228.292 -0.185 10 0 BBAEMN COC(=O)[C@H]1CN(CC(=O)N2CCC2)C[C@H]1C ZINC000094996738 644736842 /nfs/dbraw/zinc/73/68/42/644736842.db2.gz KIJZAOSPNBRNQY-ZJUUUORDSA-N 0 1 240.303 -0.040 10 0 BBAEMN COC(=O)[C@H]1CN(CC(=O)N2CCC2)C[C@@H]1C ZINC000094996739 644737479 /nfs/dbraw/zinc/73/74/79/644737479.db2.gz KIJZAOSPNBRNQY-UWVGGRQHSA-N 0 1 240.303 -0.040 10 0 BBAEMN CC[C@H](C(N)=O)[N@H+]1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094997054 644737326 /nfs/dbraw/zinc/73/73/26/644737326.db2.gz WWTPXXFZEUIBAQ-DJLDLDEBSA-N 0 1 228.292 -0.009 10 0 BBAEMN CCNC(=O)CN1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000095015352 644737742 /nfs/dbraw/zinc/73/77/42/644737742.db2.gz WTOVXWWSDRALIE-DTWKUNHWSA-N 0 1 228.292 -0.137 10 0 BBAEMN CNC(=O)CN1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000095015378 635507812 /nfs/dbraw/zinc/50/78/12/635507812.db2.gz XMRDSNFRMRDRCR-SFYZADRCSA-N 0 1 214.265 -0.527 10 0 BBAEMN CNC(=O)CN1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000095015379 635509744 /nfs/dbraw/zinc/50/97/44/635509744.db2.gz XMRDSNFRMRDRCR-YUMQZZPRSA-N 0 1 214.265 -0.527 10 0 BBAEMN COC(=O)[C@@H]1CCN(C[C@@H]2CNC(=O)O2)C1 ZINC000095020670 386976412 /nfs/dbraw/zinc/97/64/12/386976412.db2.gz GYDXPZUOSXALLO-SFYZADRCSA-N 0 1 228.248 -0.410 10 0 BBAEMN COC(=O)[C@H]1CCN(C[C@@H]2CNC(=O)O2)C1 ZINC000095020671 256640614 /nfs/dbraw/zinc/64/06/14/256640614.db2.gz GYDXPZUOSXALLO-YUMQZZPRSA-N 0 1 228.248 -0.410 10 0 BBAEMN Cc1ccnc(S(=O)(=O)[N-][C@@H]2CC[NH2+]C2)n1 ZINC000095069247 384331878 /nfs/dbraw/zinc/33/18/78/384331878.db2.gz AICLJDQHMXHKGF-MRVPVSSYSA-N 0 1 242.304 -0.575 10 0 BBAEMN Cc1ccnc(S(=O)(=O)[N-][C@H]2CC[NH2+]C2)n1 ZINC000095069248 384332281 /nfs/dbraw/zinc/33/22/81/384332281.db2.gz AICLJDQHMXHKGF-QMMMGPOBSA-N 0 1 242.304 -0.575 10 0 BBAEMN O=S(=O)([N-][C@@H]1CC[NH2+]C1)c1ncccn1 ZINC000095073275 384348005 /nfs/dbraw/zinc/34/80/05/384348005.db2.gz QRLASPYEURWAHH-SSDOTTSWSA-N 0 1 228.277 -0.883 10 0 BBAEMN O=S(=O)([N-][C@H]1CC[NH2+]C1)c1ncccn1 ZINC000095073282 384348298 /nfs/dbraw/zinc/34/82/98/384348298.db2.gz QRLASPYEURWAHH-ZETCQYMHSA-N 0 1 228.277 -0.883 10 0 BBAEMN O=S(=O)([N-][C@@H]1CCC[NH2+]C1)c1ncccn1 ZINC000095073298 384348509 /nfs/dbraw/zinc/34/85/09/384348509.db2.gz IMPHMNNLDHDOSV-MRVPVSSYSA-N 0 1 242.304 -0.493 10 0 BBAEMN O=S(=O)([N-][C@H]1CCC[NH2+]C1)c1ncccn1 ZINC000095073299 384348334 /nfs/dbraw/zinc/34/83/34/384348334.db2.gz IMPHMNNLDHDOSV-QMMMGPOBSA-N 0 1 242.304 -0.493 10 0 BBAEMN O=S(=O)([N-]C1CC[NH2+]CC1)c1ncccn1 ZINC000095073309 384347967 /nfs/dbraw/zinc/34/79/67/384347967.db2.gz WMUDCKODVDPXHC-UHFFFAOYSA-N 0 1 242.304 -0.493 10 0 BBAEMN O=S(=O)([N-]C[C@@H]1CCC[NH2+]1)c1ncccn1 ZINC000095073333 384348291 /nfs/dbraw/zinc/34/82/91/384348291.db2.gz CQBYHDNBUFKKNB-QMMMGPOBSA-N 0 1 242.304 -0.493 10 0 BBAEMN O=S(=O)([N-]C[C@H]1CCC[NH2+]1)c1ncccn1 ZINC000095073334 384348780 /nfs/dbraw/zinc/34/87/80/384348780.db2.gz CQBYHDNBUFKKNB-MRVPVSSYSA-N 0 1 242.304 -0.493 10 0 BBAEMN Cc1cc(N)nc(N(CCO)CCO)n1 ZINC000095117403 178109548 /nfs/dbraw/zinc/10/95/48/178109548.db2.gz NVQCRINTNAWBTM-UHFFFAOYSA-N 0 1 212.253 -0.842 10 0 BBAEMN CCOCC(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000095281716 635444097 /nfs/dbraw/zinc/44/40/97/635444097.db2.gz DMNPIYJHYZOKEH-SSDOTTSWSA-N 0 1 225.252 -0.100 10 0 BBAEMN CCOCC(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000095281717 635443162 /nfs/dbraw/zinc/44/31/62/635443162.db2.gz DMNPIYJHYZOKEH-ZETCQYMHSA-N 0 1 225.252 -0.100 10 0 BBAEMN COCCC(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000095297904 641597501 /nfs/dbraw/zinc/59/75/01/641597501.db2.gz WISVSCVCCDTWCF-SSDOTTSWSA-N 0 1 225.252 -0.100 10 0 BBAEMN COCCC(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000095297905 641598412 /nfs/dbraw/zinc/59/84/12/641598412.db2.gz WISVSCVCCDTWCF-ZETCQYMHSA-N 0 1 225.252 -0.100 10 0 BBAEMN CN(C)C1(CO)CCS(=O)(=O)CC1 ZINC000095533109 524038163 /nfs/dbraw/zinc/03/81/63/524038163.db2.gz WVFGILABXXHQMW-UHFFFAOYSA-N 0 1 207.295 -0.512 10 0 BBAEMN CN(C)C(=O)c1c(O)cccc1S(N)(=O)=O ZINC000095711401 172387847 /nfs/dbraw/zinc/38/78/47/172387847.db2.gz WUVAKTZTCLACKD-UHFFFAOYSA-N 0 1 244.272 -0.259 10 0 BBAEMN CN(C)C(=O)c1cc(S(N)(=O)=O)ccc1O ZINC000095711427 172388396 /nfs/dbraw/zinc/38/83/96/172388396.db2.gz KIKCNTLDKILRSW-UHFFFAOYSA-N 0 1 244.272 -0.259 10 0 BBAEMN CN(C)C(=O)c1ccc(S(N)(=O)=O)cc1O ZINC000095711522 172390689 /nfs/dbraw/zinc/39/06/89/172390689.db2.gz PRGBPJRHPAQROG-UHFFFAOYSA-N 0 1 244.272 -0.259 10 0 BBAEMN CNC(=O)c1c(O)cccc1S(N)(=O)=O ZINC000095712079 173309206 /nfs/dbraw/zinc/30/92/06/173309206.db2.gz KJACQNJOWFSYJZ-UHFFFAOYSA-N 0 1 230.245 -0.601 10 0 BBAEMN CNC(=O)c1cc(S(N)(=O)=O)ccc1O ZINC000095712110 173309855 /nfs/dbraw/zinc/30/98/55/173309855.db2.gz FWWADCRRCNSZBL-UHFFFAOYSA-N 0 1 230.245 -0.601 10 0 BBAEMN CNC(=O)c1ccc(S(N)(=O)=O)cc1O ZINC000095712316 173311354 /nfs/dbraw/zinc/31/13/54/173311354.db2.gz ZNWSZMGFRPQILC-UHFFFAOYSA-N 0 1 230.245 -0.601 10 0 BBAEMN CS(=O)(=O)Nc1cccc(C(N)=O)c1O ZINC000095721010 136289062 /nfs/dbraw/zinc/28/90/62/136289062.db2.gz CBMHCDIIUFTNKZ-UHFFFAOYSA-N 0 1 230.245 -0.137 10 0 BBAEMN NC(=O)c1c(O)cccc1S(N)(=O)=O ZINC000095721191 181286315 /nfs/dbraw/zinc/28/63/15/181286315.db2.gz JLFAPGUQZPUCQV-UHFFFAOYSA-N 0 1 216.218 -0.862 10 0 BBAEMN CS(=O)(=O)Nc1cc(C(N)=O)ccc1O ZINC000095724864 525214704 /nfs/dbraw/zinc/21/47/04/525214704.db2.gz DMKQEHMJONYTJJ-UHFFFAOYSA-N 0 1 230.245 -0.137 10 0 BBAEMN CC(C)C[C@H]1[NH2+]CCN(CC(=O)[O-])C1=O ZINC000095757882 188146499 /nfs/dbraw/zinc/14/64/99/188146499.db2.gz BEKQYGAQVUAWLX-MRVPVSSYSA-N 0 1 214.265 -0.083 10 0 BBAEMN CC(C)C[C@@H]1[NH2+]CCN(CC(=O)[O-])C1=O ZINC000095757884 187801233 /nfs/dbraw/zinc/80/12/33/187801233.db2.gz BEKQYGAQVUAWLX-QMMMGPOBSA-N 0 1 214.265 -0.083 10 0 BBAEMN CCOC(=O)c1cnc(CC[NH3+])[n-]c1=O ZINC000095760911 170301225 /nfs/dbraw/zinc/30/12/25/170301225.db2.gz MUFUUDIMIORYIG-UHFFFAOYSA-N 0 1 211.221 -0.140 10 0 BBAEMN CC(CO)(CO)NCc1cncs1 ZINC000096033863 384426992 /nfs/dbraw/zinc/42/69/92/384426992.db2.gz WUUQUUGGTBYAFB-UHFFFAOYSA-N 0 1 202.279 -0.024 10 0 BBAEMN CCn1nccc1CNC(C)(CO)CO ZINC000096034233 172269561 /nfs/dbraw/zinc/26/95/61/172269561.db2.gz UWQMAIBQEMRIEH-UHFFFAOYSA-N 0 1 213.281 -0.264 10 0 BBAEMN CNCc1ccnc(S(C)(=O)=O)n1 ZINC000098179506 173391633 /nfs/dbraw/zinc/39/16/33/173391633.db2.gz IOBRJRLZWXIKPA-UHFFFAOYSA-N 0 1 201.251 -0.401 10 0 BBAEMN CC(C)N1C(=O)C[C@H]([NH2+][C@@H](C)C(=O)[O-])C1=O ZINC000102672208 188336223 /nfs/dbraw/zinc/33/62/23/188336223.db2.gz DODGWKAQLMMWCN-BQBZGAKWSA-N 0 1 228.248 -0.415 10 0 BBAEMN CC(C)N1C(=O)C[C@H]([NH2+][C@H](C)C(=O)[O-])C1=O ZINC000102672210 187302353 /nfs/dbraw/zinc/30/23/53/187302353.db2.gz DODGWKAQLMMWCN-RQJHMYQMSA-N 0 1 228.248 -0.415 10 0 BBAEMN CCCN1C(=O)C[C@H](NCc2nnc[nH]2)C1=O ZINC000103064291 169184419 /nfs/dbraw/zinc/18/44/19/169184419.db2.gz JPJAFQWEQNAVDK-ZETCQYMHSA-N 0 1 237.263 -0.568 10 0 BBAEMN CC[C@H](C)NC(=O)CCN[C@@H]1CC(=O)NC1=O ZINC000103097575 171322750 /nfs/dbraw/zinc/32/27/50/171322750.db2.gz SBZOGNXFLSYAJA-JGVFFNPUSA-N 0 1 241.291 -0.704 10 0 BBAEMN CC(C)(C)OC[C@H](O)CN1CCNC(=O)CC1 ZINC000103231020 387523974 /nfs/dbraw/zinc/52/39/74/387523974.db2.gz VAYNZYJEKQHFPV-SNVBAGLBSA-N 0 1 244.335 -0.016 10 0 BBAEMN CC(C)(C)OC[C@@H](O)CN1CCNC(=O)CC1 ZINC000103231022 387523159 /nfs/dbraw/zinc/52/31/59/387523159.db2.gz VAYNZYJEKQHFPV-JTQLQIEISA-N 0 1 244.335 -0.016 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])[C@@H]1CC(=O)N(C)C1=O ZINC000103352743 169098955 /nfs/dbraw/zinc/09/89/55/169098955.db2.gz UMKZHQLOGMDLGA-SSDOTTSWSA-N 0 1 228.248 -0.460 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])[C@@H]1CC(=O)N(C)C1=O ZINC000103352743 169098954 /nfs/dbraw/zinc/09/89/54/169098954.db2.gz UMKZHQLOGMDLGA-SSDOTTSWSA-N 0 1 228.248 -0.460 10 0 BBAEMN CNC(=O)c1ccc(N)c(NCc2nn[nH]n2)c1 ZINC000103964382 188150876 /nfs/dbraw/zinc/15/08/76/188150876.db2.gz SJBFBNKIKGKLKC-UHFFFAOYSA-N 0 1 247.262 -0.246 10 0 BBAEMN CC[N@H+]1CCN(C(=O)COCC(=O)[O-])C[C@@H]1C ZINC000104132126 169983317 /nfs/dbraw/zinc/98/33/17/169983317.db2.gz SNDVMERKEJBAHT-VIFPVBQESA-N 0 1 244.291 -0.360 10 0 BBAEMN CC[NH2+][C@@](C)(CN1CCN(C)[C@H](C)C1)C(N)=O ZINC000104144373 170155094 /nfs/dbraw/zinc/15/50/94/170155094.db2.gz FBOKDYGBWWOVQP-PWSUYJOCSA-N 0 1 242.367 -0.524 10 0 BBAEMN CC(C)c1c(N)nc(N2CC[NH2+]CC2)[n-]c1=O ZINC000104158458 584125970 /nfs/dbraw/zinc/12/59/70/584125970.db2.gz OKJYOUWGENBHDR-UHFFFAOYSA-N 0 1 237.307 -0.115 10 0 BBAEMN C[C@H]1C[N@H+]([C@@H]2CC(=O)N(C)C2=O)C[C@@H]1C(=O)[O-] ZINC000104189504 177274819 /nfs/dbraw/zinc/27/48/19/177274819.db2.gz VDKHONDJZQYFID-BIIVOSGPSA-N 0 1 240.259 -0.604 10 0 BBAEMN COCCNC(=O)C[N@@H+](C)C/C(C)=C/C(=O)[O-] ZINC000104271987 174320102 /nfs/dbraw/zinc/32/01/02/174320102.db2.gz PLPXSUQOCBNRSH-RMKNXTFCSA-N 0 1 244.291 -0.288 10 0 BBAEMN C[C@@H]1C[C@@H]1CN(C)C(=O)C(=O)N1CCNCC1 ZINC000104419454 176392162 /nfs/dbraw/zinc/39/21/62/176392162.db2.gz MKVGHGBIZMRQQQ-NXEZZACHSA-N 0 1 239.319 -0.467 10 0 BBAEMN C[C@H]1C[C@@H]1CN(C)C(=O)C(=O)N1CCNCC1 ZINC000104419457 177342250 /nfs/dbraw/zinc/34/22/50/177342250.db2.gz MKVGHGBIZMRQQQ-VHSXEESVSA-N 0 1 239.319 -0.467 10 0 BBAEMN C[C@H]1C[C@H]1CN(C)C(=O)C(=O)N1CCNCC1 ZINC000104419465 177378306 /nfs/dbraw/zinc/37/83/06/177378306.db2.gz MKVGHGBIZMRQQQ-UWVGGRQHSA-N 0 1 239.319 -0.467 10 0 BBAEMN CCC[N@@H+](CC(=O)[O-])[C@H]1CC(=O)N(CC)C1=O ZINC000104774370 169098598 /nfs/dbraw/zinc/09/85/98/169098598.db2.gz ISHGCPFVDQJOBA-QMMMGPOBSA-N 0 1 242.275 -0.070 10 0 BBAEMN CCC[N@H+](CC(=O)[O-])[C@H]1CC(=O)N(CC)C1=O ZINC000104774370 169098597 /nfs/dbraw/zinc/09/85/97/169098597.db2.gz ISHGCPFVDQJOBA-QMMMGPOBSA-N 0 1 242.275 -0.070 10 0 BBAEMN CN(CC(N)=O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000105802817 398325328 /nfs/dbraw/zinc/32/53/28/398325328.db2.gz AWFURUIWNGYHFE-SNVBAGLBSA-N 0 1 249.318 -0.138 10 0 BBAEMN CN(CC(N)=O)[C@H]1CCCN(c2cccnn2)C1 ZINC000105802823 398325490 /nfs/dbraw/zinc/32/54/90/398325490.db2.gz AWFURUIWNGYHFE-JTQLQIEISA-N 0 1 249.318 -0.138 10 0 BBAEMN C[C@@H](O)CN1CCN(CC(=O)N(C)C)C[C@H]1C ZINC000105821257 384801345 /nfs/dbraw/zinc/80/13/45/384801345.db2.gz GRCOGFFXFXCZHD-GHMZBOCLSA-N 0 1 243.351 -0.539 10 0 BBAEMN C[C@@H](O)CN1CCN(CC(=O)N(C)C)C[C@@H]1C ZINC000105821259 177241765 /nfs/dbraw/zinc/24/17/65/177241765.db2.gz GRCOGFFXFXCZHD-WDEREUQCSA-N 0 1 243.351 -0.539 10 0 BBAEMN COCCNCC(=O)N1CCCC[C@@H]1C(N)=O ZINC000105900071 174331517 /nfs/dbraw/zinc/33/15/17/174331517.db2.gz VPQHTNILOYYRMN-SECBINFHSA-N 0 1 243.307 -0.911 10 0 BBAEMN COCCNCC(=O)N1CCCC[C@H]1C(N)=O ZINC000105900072 174331675 /nfs/dbraw/zinc/33/16/75/174331675.db2.gz VPQHTNILOYYRMN-VIFPVBQESA-N 0 1 243.307 -0.911 10 0 BBAEMN COCCN1CCN(CC(=O)OC)C[C@H]1C ZINC000105913864 174308698 /nfs/dbraw/zinc/30/86/98/174308698.db2.gz VYLTTYIYAPJLSG-SNVBAGLBSA-N 0 1 230.308 -0.188 10 0 BBAEMN COCCN1CCN(CC(=O)OC)C[C@@H]1C ZINC000105913867 174308274 /nfs/dbraw/zinc/30/82/74/174308274.db2.gz VYLTTYIYAPJLSG-JTQLQIEISA-N 0 1 230.308 -0.188 10 0 BBAEMN CC[C@@H]1CN(CC(=O)NC)CCN1CCOC ZINC000105914642 171075570 /nfs/dbraw/zinc/07/55/70/171075570.db2.gz NLCMMKCYQNJDPP-LLVKDONJSA-N 0 1 243.351 -0.225 10 0 BBAEMN CC[C@H]1CN(CC(=O)NC)CCN1CCOC ZINC000105914644 397785912 /nfs/dbraw/zinc/78/59/12/397785912.db2.gz NLCMMKCYQNJDPP-NSHDSACASA-N 0 1 243.351 -0.225 10 0 BBAEMN CNC(=O)CN1CCC[C@H](Cn2cncn2)C1 ZINC000105919559 173274211 /nfs/dbraw/zinc/27/42/11/173274211.db2.gz WDFDHUNFJWNSTK-JTQLQIEISA-N 0 1 237.307 -0.264 10 0 BBAEMN CNC(=O)CN1CCC[C@@H](Cn2cncn2)C1 ZINC000105919563 173274278 /nfs/dbraw/zinc/27/42/78/173274278.db2.gz WDFDHUNFJWNSTK-SNVBAGLBSA-N 0 1 237.307 -0.264 10 0 BBAEMN CNC(=O)[C@H](C)N1CCC2(CC1)OCCO2 ZINC000106862940 369203930 /nfs/dbraw/zinc/20/39/30/369203930.db2.gz MSWDZGODMXGMAV-VIFPVBQESA-N 0 1 228.292 -0.040 10 0 BBAEMN CNC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 ZINC000106862943 369203383 /nfs/dbraw/zinc/20/33/83/369203383.db2.gz MSWDZGODMXGMAV-SECBINFHSA-N 0 1 228.292 -0.040 10 0 BBAEMN CC(C)(O)CCN1CCOC[C@@H]1CO ZINC000107145132 488351851 /nfs/dbraw/zinc/35/18/51/488351851.db2.gz UWDDUIBMPASUFV-VIFPVBQESA-N 0 1 203.282 -0.160 10 0 BBAEMN OC[C@H]1COCCN1C1CCOCC1 ZINC000107190478 369331025 /nfs/dbraw/zinc/33/10/25/369331025.db2.gz JGPAHWTUNQSZGH-JTQLQIEISA-N 0 1 201.266 -0.142 10 0 BBAEMN OC[C@@H]1COCCN1C1CCOCC1 ZINC000107190481 369331001 /nfs/dbraw/zinc/33/10/01/369331001.db2.gz JGPAHWTUNQSZGH-SNVBAGLBSA-N 0 1 201.266 -0.142 10 0 BBAEMN CCCN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110432634 411094270 /nfs/dbraw/zinc/09/42/70/411094270.db2.gz JKLKSKWLYRCFOU-SNVBAGLBSA-N 0 1 239.319 -0.323 10 0 BBAEMN CCCN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110432638 411094452 /nfs/dbraw/zinc/09/44/52/411094452.db2.gz JKLKSKWLYRCFOU-JTQLQIEISA-N 0 1 239.319 -0.323 10 0 BBAEMN CCCc1c(N)nc(N2CC[NH2+]CC2)[n-]c1=O ZINC000110472333 588671372 /nfs/dbraw/zinc/67/13/72/588671372.db2.gz RRJQHCWMFUWAMZ-UHFFFAOYSA-N 0 1 237.307 -0.286 10 0 BBAEMN Cc1[nH]ncc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000110840345 385262204 /nfs/dbraw/zinc/26/22/04/385262204.db2.gz DATVWIDWZSBYCG-SSDOTTSWSA-N 0 1 222.248 -0.530 10 0 BBAEMN Cc1[nH]ncc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000110840348 385264116 /nfs/dbraw/zinc/26/41/16/385264116.db2.gz DATVWIDWZSBYCG-ZETCQYMHSA-N 0 1 222.248 -0.530 10 0 BBAEMN O=c1[nH]c(N2CCOCC2)nc2c1CCCN2 ZINC000111752698 132268185 /nfs/dbraw/zinc/26/81/85/132268185.db2.gz BXIGURSOQCHOTN-UHFFFAOYSA-N 0 1 236.275 -0.035 10 0 BBAEMN CC(=O)CC(=O)[C@@H](NC(C)=O)OC(C)=O ZINC000111897685 188326940 /nfs/dbraw/zinc/32/69/40/188326940.db2.gz CQCUYOGWLHGGOR-VIFPVBQESA-N 0 1 215.205 -0.440 10 0 BBAEMN CN1CCO[C@H](CNC(=O)C(F)(F)F)C1 ZINC000112022869 173107138 /nfs/dbraw/zinc/10/71/38/173107138.db2.gz NCDSTYJDXMTVGJ-ZCFIWIBFSA-N 0 1 226.198 -0.005 10 0 BBAEMN CN1CCO[C@@H](CNC(=O)C(F)(F)F)C1 ZINC000112022872 173102596 /nfs/dbraw/zinc/10/25/96/173102596.db2.gz NCDSTYJDXMTVGJ-LURJTMIESA-N 0 1 226.198 -0.005 10 0 BBAEMN Cc1cc(=O)n(CCS(C)(=O)=O)[nH]1 ZINC000112056043 383891414 /nfs/dbraw/zinc/89/14/14/383891414.db2.gz CFDSHUREWRLTAA-UHFFFAOYSA-N 0 1 204.251 -0.361 10 0 BBAEMN CCOC(=O)c1nn(C)c(O)c(C)c1=O ZINC000113714096 368902835 /nfs/dbraw/zinc/90/28/35/368902835.db2.gz PDTHCQATKCOZPX-UHFFFAOYSA-N 0 1 212.205 -0.029 10 0 BBAEMN COc1ccccc1S(=O)(=O)NC(=N)N ZINC000115710978 175342352 /nfs/dbraw/zinc/34/23/52/175342352.db2.gz YKUXPRROFOHHDO-UHFFFAOYSA-N 0 1 229.261 -0.133 10 0 BBAEMN C[N@H+](CC(=O)[O-])C[C@@H](N)C(=O)OC(C)(C)C ZINC000116085665 370731424 /nfs/dbraw/zinc/73/14/24/370731424.db2.gz VUMALAYUZVOYGD-SSDOTTSWSA-N 0 1 232.280 -0.328 10 0 BBAEMN C[N@H+](CC(=O)[O-])C[C@H](N)C(=O)OC(C)(C)C ZINC000116085668 370731871 /nfs/dbraw/zinc/73/18/71/370731871.db2.gz VUMALAYUZVOYGD-ZETCQYMHSA-N 0 1 232.280 -0.328 10 0 BBAEMN CNC(=O)CN1CC[C@H](c2cnn(C)c2)C1 ZINC000116408251 173274757 /nfs/dbraw/zinc/27/47/57/173274757.db2.gz ZKPIMMRCESAUJX-VIFPVBQESA-N 0 1 222.292 -0.045 10 0 BBAEMN CNC(=O)CN1CC[C@@H](c2cnn(C)c2)C1 ZINC000116408254 173274582 /nfs/dbraw/zinc/27/45/82/173274582.db2.gz ZKPIMMRCESAUJX-SECBINFHSA-N 0 1 222.292 -0.045 10 0 BBAEMN CN(c1nccnc1CN)S(C)(=O)=O ZINC000116703204 342935826 /nfs/dbraw/zinc/93/58/26/342935826.db2.gz IETKYMZYQKEXLW-UHFFFAOYSA-N 0 1 216.266 -0.669 10 0 BBAEMN CN(c1cccnc1CN)S(C)(=O)=O ZINC000116708492 342935768 /nfs/dbraw/zinc/93/57/68/342935768.db2.gz UDTDRWMWYUZZOE-UHFFFAOYSA-N 0 1 215.278 -0.064 10 0 BBAEMN Cc1cnn(CCNC(=O)c2cnn[nH]2)c1 ZINC000117816202 384181635 /nfs/dbraw/zinc/18/16/35/384181635.db2.gz YSDRUSXAMMONMY-UHFFFAOYSA-N 0 1 220.236 -0.260 10 0 BBAEMN COC(=O)c1n[nH]c(N2CC[NH2+]CC2)n1 ZINC000118157196 384192328 /nfs/dbraw/zinc/19/23/28/384192328.db2.gz PEWKRHMBHAMGHQ-UHFFFAOYSA-N 0 1 211.225 -0.999 10 0 BBAEMN COc1cccc(NC(=O)[C@@H](N)CO)c1 ZINC000118605965 643043908 /nfs/dbraw/zinc/04/39/08/643043908.db2.gz IXLBPFKPNAJUKR-VIFPVBQESA-N 0 1 210.233 -0.047 10 0 BBAEMN NS(=O)(=O)N1CCC(c2ccn[nH]2)CC1 ZINC000120932366 386709618 /nfs/dbraw/zinc/70/96/18/386709618.db2.gz FOSIDNRUOURBDA-UHFFFAOYSA-N 0 1 230.293 -0.207 10 0 BBAEMN CCN1CCO[C@H](CNCc2cnnn2C)C1 ZINC000122002601 490117974 /nfs/dbraw/zinc/11/79/74/490117974.db2.gz RWGXABBVAIXDMM-LLVKDONJSA-N 0 1 239.323 -0.375 10 0 BBAEMN CCN1CCO[C@@H](CNCc2cnnn2C)C1 ZINC000122002830 490117821 /nfs/dbraw/zinc/11/78/21/490117821.db2.gz RWGXABBVAIXDMM-NSHDSACASA-N 0 1 239.323 -0.375 10 0 BBAEMN CC(=O)[C@@H]1CCC[N@@H+](C[C@H](O)CO)C1 ZINC000122104608 633006647 /nfs/dbraw/zinc/00/66/47/633006647.db2.gz JKCKRAQGKIUJGJ-ZJUUUORDSA-N 0 1 201.266 -0.359 10 0 BBAEMN C[C@H]1CN(C(=O)CNC(=O)CN)CCS1 ZINC000122365621 177216425 /nfs/dbraw/zinc/21/64/25/177216425.db2.gz UHGJYQIKRTWPAT-ZETCQYMHSA-N 0 1 231.321 -0.975 10 0 BBAEMN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@H](C)N1 ZINC000123113127 177224834 /nfs/dbraw/zinc/22/48/34/177224834.db2.gz DPZHVGBNULBYJQ-HRDYMLBCSA-N 0 1 225.292 -0.669 10 0 BBAEMN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@@H](C)N1 ZINC000123113519 176258324 /nfs/dbraw/zinc/25/83/24/176258324.db2.gz DPZHVGBNULBYJQ-IWSPIJDZSA-N 0 1 225.292 -0.669 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCS[C@H](C)C1 ZINC000123337781 385874680 /nfs/dbraw/zinc/87/46/80/385874680.db2.gz JWWDSBQLDBBQDU-HTQZYQBOSA-N 0 1 218.322 -0.076 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCS[C@@H](C)C1 ZINC000123337989 386544833 /nfs/dbraw/zinc/54/48/33/386544833.db2.gz JWWDSBQLDBBQDU-JGVFFNPUSA-N 0 1 218.322 -0.076 10 0 BBAEMN COC[C@H](N)C(=O)N1CCS[C@H](C)C1 ZINC000123338212 174573348 /nfs/dbraw/zinc/57/33/48/174573348.db2.gz JWWDSBQLDBBQDU-SFYZADRCSA-N 0 1 218.322 -0.076 10 0 BBAEMN COC[C@H](N)C(=O)N1CCS[C@@H](C)C1 ZINC000123338412 385875203 /nfs/dbraw/zinc/87/52/03/385875203.db2.gz JWWDSBQLDBBQDU-YUMQZZPRSA-N 0 1 218.322 -0.076 10 0 BBAEMN CCN1CCN(C(=O)[C@H]2CNC(=O)C2)C[C@@H]1C ZINC000123682959 490254865 /nfs/dbraw/zinc/25/48/65/490254865.db2.gz CXUQSNLHMOLIGC-VHSXEESVSA-N 0 1 239.319 -0.325 10 0 BBAEMN CCN1CCN(C(=O)[C@H]2CNC(=O)C2)C[C@H]1C ZINC000123683220 490254813 /nfs/dbraw/zinc/25/48/13/490254813.db2.gz CXUQSNLHMOLIGC-NXEZZACHSA-N 0 1 239.319 -0.325 10 0 BBAEMN COCC[N@@H+](CCO)C[C@@H](C)C(=O)OC ZINC000123993164 174293147 /nfs/dbraw/zinc/29/31/47/174293147.db2.gz RNKLHCBCQVNJRI-SECBINFHSA-N 0 1 219.281 -0.264 10 0 BBAEMN C[C@@H]1CNCCN1C(=O)CC(=O)N(C)C ZINC000124607692 176325454 /nfs/dbraw/zinc/32/54/54/176325454.db2.gz PKVWYTMRZQTIAJ-MRVPVSSYSA-N 0 1 213.281 -0.715 10 0 BBAEMN C[C@@H]1CN(CCC2OCCO2)C[C@H](C(N)=O)O1 ZINC000124659949 590071515 /nfs/dbraw/zinc/07/15/15/590071515.db2.gz LJUZNDKTRJAGTG-RKDXNWHRSA-N 0 1 244.291 -0.676 10 0 BBAEMN C[C@@H]1CN(CCC2OCCO2)C[C@@H](C(N)=O)O1 ZINC000124660176 590071001 /nfs/dbraw/zinc/07/10/01/590071001.db2.gz LJUZNDKTRJAGTG-BDAKNGLRSA-N 0 1 244.291 -0.676 10 0 BBAEMN NCC(=O)NCC(=O)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000124903501 181352162 /nfs/dbraw/zinc/35/21/62/181352162.db2.gz SVZJNMWEHVENKQ-AOOOYVTPSA-N 0 1 239.319 -0.290 10 0 BBAEMN NCC(=O)NCC(=O)N1C[C@@H]2CCCC[C@H]2C1 ZINC000124903732 181351236 /nfs/dbraw/zinc/35/12/36/181351236.db2.gz SVZJNMWEHVENKQ-UWVGGRQHSA-N 0 1 239.319 -0.290 10 0 BBAEMN NCC(=O)NCC(=O)N1C[C@H]2CCCC[C@@H]2C1 ZINC000124903951 181352180 /nfs/dbraw/zinc/35/21/80/181352180.db2.gz SVZJNMWEHVENKQ-NXEZZACHSA-N 0 1 239.319 -0.290 10 0 BBAEMN CCC[C@@H]1C[C@@H]1NC(=O)CNC(=O)CN ZINC000125126477 386219858 /nfs/dbraw/zinc/21/98/58/386219858.db2.gz RFBXBUGETYPMTF-SFYZADRCSA-N 0 1 213.281 -0.634 10 0 BBAEMN CCC[C@H]1C[C@@H]1NC(=O)CNC(=O)CN ZINC000125126657 386222416 /nfs/dbraw/zinc/22/24/16/386222416.db2.gz RFBXBUGETYPMTF-YUMQZZPRSA-N 0 1 213.281 -0.634 10 0 BBAEMN CCC[C@@H]1C[C@H]1NC(=O)CNC(=O)CN ZINC000125126894 386222956 /nfs/dbraw/zinc/22/29/56/386222956.db2.gz RFBXBUGETYPMTF-HTQZYQBOSA-N 0 1 213.281 -0.634 10 0 BBAEMN CCC[C@H]1C[C@H]1NC(=O)CNC(=O)CN ZINC000125127153 386222533 /nfs/dbraw/zinc/22/25/33/386222533.db2.gz RFBXBUGETYPMTF-JGVFFNPUSA-N 0 1 213.281 -0.634 10 0 BBAEMN CNC(=O)CN1CCN2CCCC[C@@H]2C1 ZINC000125289130 173274967 /nfs/dbraw/zinc/27/49/67/173274967.db2.gz ODWFQDDAXYRQTM-SNVBAGLBSA-N 0 1 211.309 -0.098 10 0 BBAEMN O=C1NC[C@@H](CN2CCC3(CC2)OCCO3)O1 ZINC000125445263 323001318 /nfs/dbraw/zinc/00/13/18/323001318.db2.gz ZSIDKGQNPFDDDH-VIFPVBQESA-N 0 1 242.275 -0.066 10 0 BBAEMN O=C1NC[C@H](CN2CCC3(CC2)OCCO3)O1 ZINC000125445496 388671766 /nfs/dbraw/zinc/67/17/66/388671766.db2.gz ZSIDKGQNPFDDDH-SECBINFHSA-N 0 1 242.275 -0.066 10 0 BBAEMN C[C@H]1CNCCN1C(=O)CC(=O)N(C)C ZINC000125741487 177283032 /nfs/dbraw/zinc/28/30/32/177283032.db2.gz PKVWYTMRZQTIAJ-QMMMGPOBSA-N 0 1 213.281 -0.715 10 0 BBAEMN CN1CCN(CCn2cnc(N)n2)CC1 ZINC000125905982 538527540 /nfs/dbraw/zinc/52/75/40/538527540.db2.gz PQZKHGNJCIVXCI-UHFFFAOYSA-N 0 1 210.285 -0.892 10 0 BBAEMN CN1CCN(CCn2cc(N)nn2)CC1 ZINC000125938968 538527435 /nfs/dbraw/zinc/52/74/35/538527435.db2.gz CNYMGESLYHMBNX-UHFFFAOYSA-N 0 1 210.285 -0.892 10 0 BBAEMN NCC(=O)NCC(=O)N1C[C@@H]2CCC[C@@H]2C1 ZINC000126214155 181352808 /nfs/dbraw/zinc/35/28/08/181352808.db2.gz MQUVUXKMFFGQTN-DTORHVGOSA-N 0 1 225.292 -0.680 10 0 BBAEMN NCC(=O)NCC(=O)N1C[C@@H]2CCC[C@H]2C1 ZINC000126214361 181351671 /nfs/dbraw/zinc/35/16/71/181351671.db2.gz MQUVUXKMFFGQTN-IUCAKERBSA-N 0 1 225.292 -0.680 10 0 BBAEMN NCC(=O)NCC(=O)N1C[C@H]2CCC[C@@H]2C1 ZINC000126214580 181352603 /nfs/dbraw/zinc/35/26/03/181352603.db2.gz MQUVUXKMFFGQTN-RKDXNWHRSA-N 0 1 225.292 -0.680 10 0 BBAEMN O=C([C@@H]1CSCCN1)N1CC[C@@H](O)C1 ZINC000126904761 342802788 /nfs/dbraw/zinc/80/27/88/342802788.db2.gz YGMWRJBAVUHWSP-SFYZADRCSA-N 0 1 216.306 -0.715 10 0 BBAEMN O=C([C@@H]1CSCCN1)N1CC[C@H](O)C1 ZINC000126904982 342802950 /nfs/dbraw/zinc/80/29/50/342802950.db2.gz YGMWRJBAVUHWSP-YUMQZZPRSA-N 0 1 216.306 -0.715 10 0 BBAEMN O=C([C@H]1CSCCN1)N1CC[C@@H](O)C1 ZINC000126905199 345145447 /nfs/dbraw/zinc/14/54/47/345145447.db2.gz YGMWRJBAVUHWSP-HTQZYQBOSA-N 0 1 216.306 -0.715 10 0 BBAEMN O=C([C@H]1CSCCN1)N1CC[C@H](O)C1 ZINC000126905442 342803017 /nfs/dbraw/zinc/80/30/17/342803017.db2.gz YGMWRJBAVUHWSP-JGVFFNPUSA-N 0 1 216.306 -0.715 10 0 BBAEMN CC(C)(O)CNC(=O)[C@@H]1CSCCN1 ZINC000126964730 342808286 /nfs/dbraw/zinc/80/82/86/342808286.db2.gz CTGBKICWOSWRHB-ZETCQYMHSA-N 0 1 218.322 -0.422 10 0 BBAEMN CC(C)(O)CNC(=O)[C@H]1CSCCN1 ZINC000126964956 342808361 /nfs/dbraw/zinc/80/83/61/342808361.db2.gz CTGBKICWOSWRHB-SSDOTTSWSA-N 0 1 218.322 -0.422 10 0 BBAEMN O=C(NC1CC(O)C1)[C@H]1CSCCN1 ZINC000126978884 342808450 /nfs/dbraw/zinc/80/84/50/342808450.db2.gz BRYUYZPNXYUWFP-KAVNDROISA-N 0 1 216.306 -0.669 10 0 BBAEMN O=C(NC1CC(O)C1)[C@@H]1CSCCN1 ZINC000126979116 342808613 /nfs/dbraw/zinc/80/86/13/342808613.db2.gz BRYUYZPNXYUWFP-RRQHEKLDSA-N 0 1 216.306 -0.669 10 0 BBAEMN O=C(NC1COC1)[C@H]1CSCCN1 ZINC000126999092 342810969 /nfs/dbraw/zinc/81/09/69/342810969.db2.gz HTVPOAWAOCNCOE-SSDOTTSWSA-N 0 1 202.279 -0.794 10 0 BBAEMN O=C(NC1COC1)[C@@H]1CSCCN1 ZINC000126999276 342810730 /nfs/dbraw/zinc/81/07/30/342810730.db2.gz HTVPOAWAOCNCOE-ZETCQYMHSA-N 0 1 202.279 -0.794 10 0 BBAEMN O=C(N[C@@H]1CCOC1)[C@@H]1CSCCN1 ZINC000127008084 345151791 /nfs/dbraw/zinc/15/17/91/345151791.db2.gz DWQAWBFPTWLGMG-SFYZADRCSA-N 0 1 216.306 -0.404 10 0 BBAEMN O=C(N[C@H]1CCOC1)[C@@H]1CSCCN1 ZINC000127008312 342812337 /nfs/dbraw/zinc/81/23/37/342812337.db2.gz DWQAWBFPTWLGMG-YUMQZZPRSA-N 0 1 216.306 -0.404 10 0 BBAEMN O=C(N[C@@H]1CCOC1)[C@H]1CSCCN1 ZINC000127008527 342812204 /nfs/dbraw/zinc/81/22/04/342812204.db2.gz DWQAWBFPTWLGMG-HTQZYQBOSA-N 0 1 216.306 -0.404 10 0 BBAEMN O=C(N[C@H]1CCOC1)[C@H]1CSCCN1 ZINC000127008725 345151664 /nfs/dbraw/zinc/15/16/64/345151664.db2.gz DWQAWBFPTWLGMG-JGVFFNPUSA-N 0 1 216.306 -0.404 10 0 BBAEMN CC(=O)N[C@]1(C(=O)[O-])C[C@@H](C)[N@H+](C)C1 ZINC000127288940 344120953 /nfs/dbraw/zinc/12/09/53/344120953.db2.gz ALLYUIHAFQBTPN-HZGVNTEJSA-N 0 1 200.238 -0.330 10 0 BBAEMN CC(=O)N[C@]1(C(=O)[O-])C[C@H](C)[N@H+](C)C1 ZINC000127289208 344120978 /nfs/dbraw/zinc/12/09/78/344120978.db2.gz ALLYUIHAFQBTPN-IMTBSYHQSA-N 0 1 200.238 -0.330 10 0 BBAEMN CC(=O)N[C@@]1(C(=O)[O-])C[C@@H](C)[N@H+](C)C1 ZINC000127289410 345170921 /nfs/dbraw/zinc/17/09/21/345170921.db2.gz ALLYUIHAFQBTPN-MUWHJKNJSA-N 0 1 200.238 -0.330 10 0 BBAEMN CC(=O)N[C@@]1(C(=O)[O-])C[C@H](C)[N@H+](C)C1 ZINC000127289619 345171278 /nfs/dbraw/zinc/17/12/78/345171278.db2.gz ALLYUIHAFQBTPN-RCOVLWMOSA-N 0 1 200.238 -0.330 10 0 BBAEMN C[C@@H]1C[C@@](C(=O)[O-])(N(C)C=O)C[N@H+]1C ZINC000127296051 344125562 /nfs/dbraw/zinc/12/55/62/344125562.db2.gz LVBXQOCCSPIYSG-VXNVDRBHSA-N 0 1 200.238 -0.378 10 0 BBAEMN C[C@H]1C[C@@](C(=O)[O-])(N(C)C=O)C[N@H+]1C ZINC000127296257 344125455 /nfs/dbraw/zinc/12/54/55/344125455.db2.gz LVBXQOCCSPIYSG-IONNQARKSA-N 0 1 200.238 -0.378 10 0 BBAEMN C[C@@H]1C[C@](C(=O)[O-])(N(C)C=O)C[N@H+]1C ZINC000127296492 344125401 /nfs/dbraw/zinc/12/54/01/344125401.db2.gz LVBXQOCCSPIYSG-APPZFPTMSA-N 0 1 200.238 -0.378 10 0 BBAEMN C[C@H]1C[C@](C(=O)[O-])(N(C)C=O)C[N@H+]1C ZINC000127296715 344125516 /nfs/dbraw/zinc/12/55/16/344125516.db2.gz LVBXQOCCSPIYSG-CBAPKCEASA-N 0 1 200.238 -0.378 10 0 BBAEMN Nc1ccncc1C(=O)N[C@@H]1CCCNC1=O ZINC000127325529 590621554 /nfs/dbraw/zinc/62/15/54/590621554.db2.gz KFBCFQGJXQRECJ-SECBINFHSA-N 0 1 234.259 -0.328 10 0 BBAEMN Nc1ccncc1C(=O)N[C@H]1CCCNC1=O ZINC000127325728 590621805 /nfs/dbraw/zinc/62/18/05/590621805.db2.gz KFBCFQGJXQRECJ-VIFPVBQESA-N 0 1 234.259 -0.328 10 0 BBAEMN Cn1cnnc1CNC(=O)c1cnccc1N ZINC000127327606 180793057 /nfs/dbraw/zinc/79/30/57/180793057.db2.gz XHSYXAOXWDTZEH-UHFFFAOYSA-N 0 1 232.247 -0.278 10 0 BBAEMN C[C@]1(C(=O)[O-])CCCC[N@H+]1CC(N)=O ZINC000127627540 344579391 /nfs/dbraw/zinc/57/93/91/344579391.db2.gz VRKSXCKZDIWMCZ-SECBINFHSA-N 0 1 200.238 -0.199 10 0 BBAEMN C[C@]1(C(=O)[O-])CCCC[N@@H+]1CC(N)=O ZINC000127627540 344579387 /nfs/dbraw/zinc/57/93/87/344579387.db2.gz VRKSXCKZDIWMCZ-SECBINFHSA-N 0 1 200.238 -0.199 10 0 BBAEMN C[C@@]1(C(=O)[O-])CCCC[N@H+]1CC(N)=O ZINC000127627792 344579603 /nfs/dbraw/zinc/57/96/03/344579603.db2.gz VRKSXCKZDIWMCZ-VIFPVBQESA-N 0 1 200.238 -0.199 10 0 BBAEMN C[C@@]1(C(=O)[O-])CCCC[N@@H+]1CC(N)=O ZINC000127627792 344579599 /nfs/dbraw/zinc/57/95/99/344579599.db2.gz VRKSXCKZDIWMCZ-VIFPVBQESA-N 0 1 200.238 -0.199 10 0 BBAEMN C[C@@H]1CN(C[C@H]([NH3+])C(=O)[O-])C[C@H](C)N1C ZINC000127773334 344648935 /nfs/dbraw/zinc/64/89/35/344648935.db2.gz ZVWREVUUWDOZPV-YIZRAAEISA-N 0 1 215.297 -0.577 10 0 BBAEMN C[C@@H]1CN(C[C@H]([NH3+])C(=O)[O-])C[C@H](C)[N@@H+]1C ZINC000127773334 344648932 /nfs/dbraw/zinc/64/89/32/344648932.db2.gz ZVWREVUUWDOZPV-YIZRAAEISA-N 0 1 215.297 -0.577 10 0 BBAEMN C[C@@H]1CN(C[C@H]([NH3+])C(=O)[O-])C[C@@H](C)N1C ZINC000127773742 344648855 /nfs/dbraw/zinc/64/88/55/344648855.db2.gz ZVWREVUUWDOZPV-HLTSFMKQSA-N 0 1 215.297 -0.577 10 0 BBAEMN NC(=O)[C@@H](N)CN1CCCCCCC1=O ZINC000127808251 344658174 /nfs/dbraw/zinc/65/81/74/344658174.db2.gz GBHMDWKLRILLIV-QMMMGPOBSA-N 0 1 213.281 -0.408 10 0 BBAEMN NC(=O)[C@H](N)CN1CCCCCCC1=O ZINC000127808462 344658170 /nfs/dbraw/zinc/65/81/70/344658170.db2.gz GBHMDWKLRILLIV-MRVPVSSYSA-N 0 1 213.281 -0.408 10 0 BBAEMN C[C@@H]1CCC(=O)N(C[C@H](N)C(N)=O)CC1 ZINC000127841360 345224689 /nfs/dbraw/zinc/22/46/89/345224689.db2.gz VSNDRWLVABFPFF-SFYZADRCSA-N 0 1 213.281 -0.552 10 0 BBAEMN C[C@H]1CCC(=O)N(C[C@H](N)C(N)=O)CC1 ZINC000127841591 344661518 /nfs/dbraw/zinc/66/15/18/344661518.db2.gz VSNDRWLVABFPFF-YUMQZZPRSA-N 0 1 213.281 -0.552 10 0 BBAEMN C[C@@H]1CCC(=O)N(C[C@@H](N)C(N)=O)CC1 ZINC000127841805 344661656 /nfs/dbraw/zinc/66/16/56/344661656.db2.gz VSNDRWLVABFPFF-HTQZYQBOSA-N 0 1 213.281 -0.552 10 0 BBAEMN C[C@H]1CCC(=O)N(C[C@@H](N)C(N)=O)CC1 ZINC000127842034 344661683 /nfs/dbraw/zinc/66/16/83/344661683.db2.gz VSNDRWLVABFPFF-JGVFFNPUSA-N 0 1 213.281 -0.552 10 0 BBAEMN Cc1nc(NS(=O)(=O)N(C)C)n[nH]1 ZINC000127861344 344669252 /nfs/dbraw/zinc/66/92/52/344669252.db2.gz WYJSOTVYBWWIJP-UHFFFAOYSA-N 0 1 205.243 -0.669 10 0 BBAEMN C[C@H]1CSCC[N@H+]1C[C@H](N)C(N)=O ZINC000127938892 344685821 /nfs/dbraw/zinc/68/58/21/344685821.db2.gz BEUVFQAFQPVXNJ-BQBZGAKWSA-N 0 1 203.311 -0.764 10 0 BBAEMN Cn1nc(-c2csc(CN)n2)nc1N ZINC000128363146 346963172 /nfs/dbraw/zinc/96/31/72/346963172.db2.gz WVFNSCCXCIZQCX-UHFFFAOYSA-N 0 1 210.266 -0.021 10 0 BBAEMN O=C(C[C@@H]1COCCN1)N[C@H]1CCC[C@@H](O)C1 ZINC000128932806 410365298 /nfs/dbraw/zinc/36/52/98/410365298.db2.gz SJBFTEPZMHSRTF-HBNTYKKESA-N 0 1 242.319 -0.215 10 0 BBAEMN O=C(C[C@@H]1COCCN1)N[C@@H]1CCC[C@@H](O)C1 ZINC000128933077 411192578 /nfs/dbraw/zinc/19/25/78/411192578.db2.gz SJBFTEPZMHSRTF-GMTAPVOTSA-N 0 1 242.319 -0.215 10 0 BBAEMN O=C(C[C@@H]1COCCN1)N[C@H]1CCC[C@H](O)C1 ZINC000128933306 410365597 /nfs/dbraw/zinc/36/55/97/410365597.db2.gz SJBFTEPZMHSRTF-AXFHLTTASA-N 0 1 242.319 -0.215 10 0 BBAEMN O=C(C[C@@H]1COCCN1)N[C@@H]1CCC[C@H](O)C1 ZINC000128933539 410365714 /nfs/dbraw/zinc/36/57/14/410365714.db2.gz SJBFTEPZMHSRTF-MXWKQRLJSA-N 0 1 242.319 -0.215 10 0 BBAEMN CCc1cc(NC(=O)[C@H](N)COC)n[nH]1 ZINC000129099859 411224684 /nfs/dbraw/zinc/22/46/84/411224684.db2.gz QHLSHRNVTCHSMR-SSDOTTSWSA-N 0 1 212.253 -0.116 10 0 BBAEMN CCc1cc(NC(=O)[C@@H](N)COC)n[nH]1 ZINC000129100055 411225378 /nfs/dbraw/zinc/22/53/78/411225378.db2.gz QHLSHRNVTCHSMR-ZETCQYMHSA-N 0 1 212.253 -0.116 10 0 BBAEMN CCCc1cc(NS(N)(=O)=O)n[nH]1 ZINC000129480285 353319962 /nfs/dbraw/zinc/31/99/62/353319962.db2.gz PJGAHMCOGGCNAN-UHFFFAOYSA-N 0 1 204.255 -0.022 10 0 BBAEMN COc1n[nH]c(NS(=O)(=O)C2CC2)n1 ZINC000129630681 355733859 /nfs/dbraw/zinc/73/38/59/355733859.db2.gz BCPSRZPIXXNODN-UHFFFAOYSA-N 0 1 218.238 -0.283 10 0 BBAEMN CCS(=O)(=O)Nc1nc(OC)n[nH]1 ZINC000129654655 355807422 /nfs/dbraw/zinc/80/74/22/355807422.db2.gz BATYQSNNFNMHIA-UHFFFAOYSA-N 0 1 206.227 -0.425 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1ccncc1C ZINC000129844849 343184904 /nfs/dbraw/zinc/18/49/04/343184904.db2.gz BHRBWFLOWTZPMW-SNVBAGLBSA-N 0 1 223.276 -0.020 10 0 BBAEMN COC[C@H](N)C(=O)NCc1ccncc1C ZINC000129845054 343184765 /nfs/dbraw/zinc/18/47/65/343184765.db2.gz BHRBWFLOWTZPMW-JTQLQIEISA-N 0 1 223.276 -0.020 10 0 BBAEMN CN(C)CC(=O)N[C@H]1CCCC[C@H]1O ZINC000129864105 358599772 /nfs/dbraw/zinc/59/97/72/358599772.db2.gz KIHZOOIOCAJYSQ-DTWKUNHWSA-N 0 1 200.282 -0.032 10 0 BBAEMN COC[C@@H](N)C(=O)Nc1nnc(C)s1 ZINC000129886577 386117927 /nfs/dbraw/zinc/11/79/27/386117927.db2.gz KGUGOQQYAJPFCF-RXMQYKEDSA-N 0 1 216.266 -0.241 10 0 BBAEMN CCOC(=O)C(=O)C[C@@H]1COC[C@H](C)N1 ZINC000130312082 538589629 /nfs/dbraw/zinc/58/96/29/538589629.db2.gz RCBOEWBJQHBGEQ-JGVFFNPUSA-N 0 1 215.249 -0.114 10 0 BBAEMN CCOC(=O)C(=O)C[C@H]1COC[C@H](C)N1 ZINC000130312268 538590598 /nfs/dbraw/zinc/59/05/98/538590598.db2.gz RCBOEWBJQHBGEQ-YUMQZZPRSA-N 0 1 215.249 -0.114 10 0 BBAEMN CCOC(=O)C(=O)C[C@@H]1COC[C@@H](C)N1 ZINC000130312477 538589589 /nfs/dbraw/zinc/58/95/89/538589589.db2.gz RCBOEWBJQHBGEQ-HTQZYQBOSA-N 0 1 215.249 -0.114 10 0 BBAEMN CCOC(=O)C(=O)C[C@H]1COC[C@@H](C)N1 ZINC000130312692 538589379 /nfs/dbraw/zinc/58/93/79/538589379.db2.gz RCBOEWBJQHBGEQ-SFYZADRCSA-N 0 1 215.249 -0.114 10 0 BBAEMN COC(=O)C(=O)C[C@H]1COC[C@@H](C)N1 ZINC000130371082 538589816 /nfs/dbraw/zinc/58/98/16/538589816.db2.gz JUZZRMSNKWQUHL-RQJHMYQMSA-N 0 1 201.222 -0.505 10 0 BBAEMN COC(=O)C(=O)C[C@H]1COC[C@H](C)N1 ZINC000130371292 538590516 /nfs/dbraw/zinc/59/05/16/538590516.db2.gz JUZZRMSNKWQUHL-BQBZGAKWSA-N 0 1 201.222 -0.505 10 0 BBAEMN COC(=O)C(=O)C[C@@H]1COC[C@@H](C)N1 ZINC000130371528 538589438 /nfs/dbraw/zinc/58/94/38/538589438.db2.gz JUZZRMSNKWQUHL-RNFRBKRXSA-N 0 1 201.222 -0.505 10 0 BBAEMN COC(=O)C(=O)C[C@@H]1COC[C@H](C)N1 ZINC000130371742 538589891 /nfs/dbraw/zinc/58/98/91/538589891.db2.gz JUZZRMSNKWQUHL-NKWVEPMBSA-N 0 1 201.222 -0.505 10 0 BBAEMN COC(=O)C(=O)[C@H](C)[C@H]1COC[C@@H](C)N1 ZINC000130373727 538590019 /nfs/dbraw/zinc/59/00/19/538590019.db2.gz WZTMTMPLQUSISO-BWZBUEFSSA-N 0 1 215.249 -0.259 10 0 BBAEMN COC(=O)C(=O)[C@H](C)[C@H]1COC[C@H](C)N1 ZINC000130373939 538589706 /nfs/dbraw/zinc/58/97/06/538589706.db2.gz WZTMTMPLQUSISO-XLPZGREQSA-N 0 1 215.249 -0.259 10 0 BBAEMN COC(=O)C(=O)[C@H](C)[C@@H]1COC[C@@H](C)N1 ZINC000130374141 538590734 /nfs/dbraw/zinc/59/07/34/538590734.db2.gz WZTMTMPLQUSISO-PRJMDXOYSA-N 0 1 215.249 -0.259 10 0 BBAEMN COC(=O)C(=O)[C@H](C)[C@@H]1COC[C@H](C)N1 ZINC000130374343 538590916 /nfs/dbraw/zinc/59/09/16/538590916.db2.gz WZTMTMPLQUSISO-RNJXMRFFSA-N 0 1 215.249 -0.259 10 0 BBAEMN C[C@@H]1CNCC[N@H+]1C[C@](C)(O)C(=O)[O-] ZINC000130750041 368140039 /nfs/dbraw/zinc/14/00/39/368140039.db2.gz FJJQGRLEHJBLTG-APPZFPTMSA-N 0 1 202.254 -0.884 10 0 BBAEMN C[C@@H]1CNCC[N@@H+]1C[C@](C)(O)C(=O)[O-] ZINC000130750041 368140033 /nfs/dbraw/zinc/14/00/33/368140033.db2.gz FJJQGRLEHJBLTG-APPZFPTMSA-N 0 1 202.254 -0.884 10 0 BBAEMN C[C@@H]1CNCC[N@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000130750246 368140566 /nfs/dbraw/zinc/14/05/66/368140566.db2.gz FJJQGRLEHJBLTG-VXNVDRBHSA-N 0 1 202.254 -0.884 10 0 BBAEMN C[C@@H]1CNCC[N@@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000130750246 368140565 /nfs/dbraw/zinc/14/05/65/368140565.db2.gz FJJQGRLEHJBLTG-VXNVDRBHSA-N 0 1 202.254 -0.884 10 0 BBAEMN COC(=O)N[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000131008110 385299663 /nfs/dbraw/zinc/29/96/63/385299663.db2.gz SAOOHRSNHQBSHY-ZCFIWIBFSA-N 0 1 202.210 -0.499 10 0 BBAEMN COC(=O)N[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000131008318 385299605 /nfs/dbraw/zinc/29/96/05/385299605.db2.gz SAOOHRSNHQBSHY-LURJTMIESA-N 0 1 202.210 -0.499 10 0 BBAEMN CCc1cc(CC)n(C[C@H](N)C(N)=O)n1 ZINC000132448718 538599706 /nfs/dbraw/zinc/59/97/06/538599706.db2.gz IJKJVJVHFNSKQJ-VIFPVBQESA-N 0 1 210.281 -0.180 10 0 BBAEMN CCc1cc(CC)n(C[C@@H](N)C(N)=O)n1 ZINC000132448903 538599237 /nfs/dbraw/zinc/59/92/37/538599237.db2.gz IJKJVJVHFNSKQJ-SECBINFHSA-N 0 1 210.281 -0.180 10 0 BBAEMN C[C@@H]1C[C@@H](NC(=O)[C@@H]2COCC[NH2+]2)CC[N@@H+]1C ZINC000132920954 176373536 /nfs/dbraw/zinc/37/35/36/176373536.db2.gz OAHABIYDARLQBP-VWYCJHECSA-N 0 1 241.335 -0.426 10 0 BBAEMN COCCN1CC[N@@H+](CCOCCO)C[C@@H]1C ZINC000132957418 384216848 /nfs/dbraw/zinc/21/68/48/384216848.db2.gz JAHCVTYHWKYLNE-LBPRGKRZSA-N 0 1 246.351 -0.352 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@@](C)(N)C(N)=O)C[C@H](C)O1 ZINC000133316487 372022287 /nfs/dbraw/zinc/02/22/87/372022287.db2.gz XKQWWPWHSUFBQM-KHQFGBGNSA-N 0 1 215.297 -0.702 10 0 BBAEMN Cc1[nH+]c(NCC(N)=O)ccc1C(=O)[O-] ZINC000133885287 352644326 /nfs/dbraw/zinc/64/43/26/352644326.db2.gz LLXPDUSEGZRIKA-UHFFFAOYSA-N 0 1 209.205 -0.015 10 0 BBAEMN O=C1NC[C@@H](CN2CCCC3(C2)OCCO3)O1 ZINC000134092894 325342617 /nfs/dbraw/zinc/34/26/17/325342617.db2.gz XELFLJLNOGDCHQ-VIFPVBQESA-N 0 1 242.275 -0.066 10 0 BBAEMN O=C1NC[C@H](CN2CCCC3(C2)OCCO3)O1 ZINC000134093114 325342737 /nfs/dbraw/zinc/34/27/37/325342737.db2.gz XELFLJLNOGDCHQ-SECBINFHSA-N 0 1 242.275 -0.066 10 0 BBAEMN C[C@@](O)(C[N@H+]1CCCC2(C1)OCCO2)C(=O)[O-] ZINC000134232078 372184193 /nfs/dbraw/zinc/18/41/93/372184193.db2.gz NNVSVTUZHIXMIL-SNVBAGLBSA-N 0 1 245.275 -0.339 10 0 BBAEMN C[C@](O)(C[N@H+]1CCCC2(C1)OCCO2)C(=O)[O-] ZINC000134232098 372185136 /nfs/dbraw/zinc/18/51/36/372185136.db2.gz NNVSVTUZHIXMIL-JTQLQIEISA-N 0 1 245.275 -0.339 10 0 BBAEMN COc1c(CNCCOCCO)c(C)nn1C ZINC000134296811 386405590 /nfs/dbraw/zinc/40/55/90/386405590.db2.gz QJTXFXFKCJJWIZ-UHFFFAOYSA-N 0 1 243.307 -0.164 10 0 BBAEMN CC(=O)N[C@]1(C(=O)[O-])CCC[N@H+](C)C1 ZINC000134327733 372196030 /nfs/dbraw/zinc/19/60/30/372196030.db2.gz NVOGKDBYOGJRBR-SECBINFHSA-N 0 1 200.238 -0.329 10 0 BBAEMN CC(=O)N[C@@]1(C(=O)[O-])CCC[N@H+](C)C1 ZINC000134327755 372196157 /nfs/dbraw/zinc/19/61/57/372196157.db2.gz NVOGKDBYOGJRBR-VIFPVBQESA-N 0 1 200.238 -0.329 10 0 BBAEMN C[C@@H]1OCC[C@H]1[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000134460954 342855447 /nfs/dbraw/zinc/85/54/47/342855447.db2.gz ACSMAKSYSDVTGR-YIZRAAEISA-N 0 1 215.249 -0.051 10 0 BBAEMN C[C@@H]1OCC[C@@H]1[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000134461003 342855471 /nfs/dbraw/zinc/85/54/71/342855471.db2.gz ACSMAKSYSDVTGR-CIUDSAMLSA-N 0 1 215.249 -0.051 10 0 BBAEMN C[C@@H]1OCC[C@H]1NC(=O)C[C@@H]1COCCN1 ZINC000134552925 591935930 /nfs/dbraw/zinc/93/59/30/591935930.db2.gz BWMHJOAUMZLDMR-IVZWLZJFSA-N 0 1 228.292 -0.342 10 0 BBAEMN C[C@@H]1OCC[C@@H]1NC(=O)C[C@@H]1COCCN1 ZINC000134552968 591935577 /nfs/dbraw/zinc/93/55/77/591935577.db2.gz BWMHJOAUMZLDMR-AEJSXWLSSA-N 0 1 228.292 -0.342 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)[C@@H]1CCOC1 ZINC000134691416 174478091 /nfs/dbraw/zinc/47/80/91/174478091.db2.gz GDRAGQQLYNAJLQ-HTQZYQBOSA-N 0 1 202.254 -0.793 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)[C@H]1CCOC1 ZINC000134691432 388478035 /nfs/dbraw/zinc/47/80/35/388478035.db2.gz GDRAGQQLYNAJLQ-JGVFFNPUSA-N 0 1 202.254 -0.793 10 0 BBAEMN COC[C@H](N)C(=O)N(C)[C@@H]1CCOC1 ZINC000134691458 388478502 /nfs/dbraw/zinc/47/85/02/388478502.db2.gz GDRAGQQLYNAJLQ-SFYZADRCSA-N 0 1 202.254 -0.793 10 0 BBAEMN COC[C@H](N)C(=O)N(C)[C@H]1CCOC1 ZINC000134691478 388478720 /nfs/dbraw/zinc/47/87/20/388478720.db2.gz GDRAGQQLYNAJLQ-YUMQZZPRSA-N 0 1 202.254 -0.793 10 0 BBAEMN CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1(C)C ZINC000134919696 343192395 /nfs/dbraw/zinc/19/23/95/343192395.db2.gz LZRHCHBBRGCHOL-SECBINFHSA-N 0 1 239.319 -0.325 10 0 BBAEMN CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1(C)C ZINC000134919722 343192421 /nfs/dbraw/zinc/19/24/21/343192421.db2.gz LZRHCHBBRGCHOL-VIFPVBQESA-N 0 1 239.319 -0.325 10 0 BBAEMN COC(OC)C(=O)C1=C(O)CCOC1 ZINC000135122935 538612065 /nfs/dbraw/zinc/61/20/65/538612065.db2.gz PQQCIEDKTVXZOW-ZCFIWIBFSA-N 0 1 202.206 -0.220 10 0 BBAEMN COC(OC)C(=O)C1=C(O)CCOC1 ZINC000135122959 538614827 /nfs/dbraw/zinc/61/48/27/538614827.db2.gz PQQCIEDKTVXZOW-LURJTMIESA-N 0 1 202.206 -0.220 10 0 BBAEMN Cc1nn(C)c(Cl)c1C[C@H](N)C(N)=O ZINC000135138366 343942889 /nfs/dbraw/zinc/94/28/89/343942889.db2.gz CJQUGSSBAYIOPD-LURJTMIESA-N 0 1 216.672 -0.263 10 0 BBAEMN Cc1nn(C)c(Cl)c1C[C@@H](N)C(N)=O ZINC000135138388 343943012 /nfs/dbraw/zinc/94/30/12/343943012.db2.gz CJQUGSSBAYIOPD-ZCFIWIBFSA-N 0 1 216.672 -0.263 10 0 BBAEMN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@H](C)N1C ZINC000135277885 358828348 /nfs/dbraw/zinc/82/83/48/358828348.db2.gz KEFJXFVJIRUBRT-KXUCPTDWSA-N 0 1 239.319 -0.327 10 0 BBAEMN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@@H](C)N1C ZINC000135277929 358828576 /nfs/dbraw/zinc/82/85/76/358828576.db2.gz KEFJXFVJIRUBRT-OPRDCNLKSA-N 0 1 239.319 -0.327 10 0 BBAEMN COC(CN1CCN(C[C@@H](C)O)[C@H](C)C1)OC ZINC000136760713 592150338 /nfs/dbraw/zinc/15/03/38/592150338.db2.gz QLVWCXTXPWMPBR-GHMZBOCLSA-N 0 1 246.351 -0.008 10 0 BBAEMN COC(CN1CCN(C[C@@H](C)O)[C@@H](C)C1)OC ZINC000136760757 592150024 /nfs/dbraw/zinc/15/00/24/592150024.db2.gz QLVWCXTXPWMPBR-WDEREUQCSA-N 0 1 246.351 -0.008 10 0 BBAEMN CC[C@H](O)CN1CCN(CC(OC)OC)CC1 ZINC000136775009 585056187 /nfs/dbraw/zinc/05/61/87/585056187.db2.gz OCMQQZFFTIWUFW-NSHDSACASA-N 0 1 246.351 -0.006 10 0 BBAEMN CC[C@@H](O)CN1CCN(CC(OC)OC)CC1 ZINC000136775052 592150235 /nfs/dbraw/zinc/15/02/35/592150235.db2.gz OCMQQZFFTIWUFW-LLVKDONJSA-N 0 1 246.351 -0.006 10 0 BBAEMN Nc1nc(=S)[nH]c([C@@H]2COCCO2)n1 ZINC000137331787 585025126 /nfs/dbraw/zinc/02/51/26/585025126.db2.gz DSODXIGPHKSSBE-BYPYZUCNSA-N 0 1 214.250 -0.170 10 0 BBAEMN Nc1nc(=S)[nH]c([C@H]2COCCO2)n1 ZINC000137331844 585025189 /nfs/dbraw/zinc/02/51/89/585025189.db2.gz DSODXIGPHKSSBE-SCSAIBSYSA-N 0 1 214.250 -0.170 10 0 BBAEMN CS(=O)(=O)Cc1nc(N)nc(=S)[nH]1 ZINC000137338791 355795517 /nfs/dbraw/zinc/79/55/17/355795517.db2.gz SMXRMBDNQSIDIJ-UHFFFAOYSA-N 0 1 220.279 -0.713 10 0 BBAEMN N[C@@H](CO)C(=O)NCCc1ccccc1 ZINC000141245716 712282323 /nfs/dbraw/zinc/28/23/23/712282323.db2.gz DHWHIPPMOQQJPC-JTQLQIEISA-N 0 1 208.261 -0.335 10 0 BBAEMN CCCN1C(=O)[C@@H](N)[C@@H](N)N(CCC)C1=O ZINC000141266643 372910089 /nfs/dbraw/zinc/91/00/89/372910089.db2.gz QMBSHDPMQGTUJL-YUMQZZPRSA-N 0 1 228.296 -0.317 10 0 BBAEMN CCCN1C(=O)[C@@H](N)[C@H](N)N(CCC)C1=O ZINC000141266827 372910760 /nfs/dbraw/zinc/91/07/60/372910760.db2.gz QMBSHDPMQGTUJL-JGVFFNPUSA-N 0 1 228.296 -0.317 10 0 BBAEMN CCCN1C(=O)[C@H](N)[C@@H](N)N(CCC)C1=O ZINC000141267019 372902867 /nfs/dbraw/zinc/90/28/67/372902867.db2.gz QMBSHDPMQGTUJL-SFYZADRCSA-N 0 1 228.296 -0.317 10 0 BBAEMN CCCN1C(=O)[C@H](N)[C@H](N)N(CCC)C1=O ZINC000141267216 346263769 /nfs/dbraw/zinc/26/37/69/346263769.db2.gz QMBSHDPMQGTUJL-HTQZYQBOSA-N 0 1 228.296 -0.317 10 0 BBAEMN CN1CC[NH+](CCn2cnc(N)c2)CC1 ZINC000142727355 541504702 /nfs/dbraw/zinc/50/47/02/541504702.db2.gz ZGSUYOBENUDQPW-UHFFFAOYSA-N 0 1 209.297 -0.287 10 0 BBAEMN CN(C)CCN(C(N)=O)c1cnccn1 ZINC000143340242 374168188 /nfs/dbraw/zinc/16/81/88/374168188.db2.gz QKXUYQXDSFRGHO-UHFFFAOYSA-N 0 1 209.253 -0.077 10 0 BBAEMN Cn1c(CN)nc(-c2ccncn2)cc1=O ZINC000143481489 353397330 /nfs/dbraw/zinc/39/73/30/353397330.db2.gz UBGDDKHQVMYIRB-UHFFFAOYSA-N 0 1 217.232 -0.304 10 0 BBAEMN C[NH+](C)CCS(=O)(=O)N[C@H]1CCC[NH2+]C1 ZINC000143516022 345866340 /nfs/dbraw/zinc/86/63/40/345866340.db2.gz SKJQOTPOCJCAIC-VIFPVBQESA-N 0 1 235.353 -0.781 10 0 BBAEMN CCN1CC[C@H](NS(=O)(=O)N(C)C)C1 ZINC000143669379 345707470 /nfs/dbraw/zinc/70/74/70/345707470.db2.gz KEDIJCLMQSJNCN-QMMMGPOBSA-N 0 1 221.326 -0.523 10 0 BBAEMN CCN1CC[C@@H](NS(=O)(=O)N(C)C)C1 ZINC000143669605 350814323 /nfs/dbraw/zinc/81/43/23/350814323.db2.gz KEDIJCLMQSJNCN-MRVPVSSYSA-N 0 1 221.326 -0.523 10 0 BBAEMN N[C@@H](CS(N)(=O)=O)c1ccccc1 ZINC000144817042 343138981 /nfs/dbraw/zinc/13/89/81/343138981.db2.gz IXLQJDCESTUWGX-QMMMGPOBSA-N 0 1 200.263 -0.025 10 0 BBAEMN N[C@H](CS(N)(=O)=O)c1ccccc1 ZINC000144817239 342752689 /nfs/dbraw/zinc/75/26/89/342752689.db2.gz IXLQJDCESTUWGX-MRVPVSSYSA-N 0 1 200.263 -0.025 10 0 BBAEMN O=C(CBr)N1CCNCC1 ZINC000146103348 345055526 /nfs/dbraw/zinc/05/55/26/345055526.db2.gz KFWNAJVNJSSPOH-UHFFFAOYSA-N 0 1 207.071 -0.187 10 0 BBAEMN CN1CCN(CCN2C(=O)C=CC2=O)CC1 ZINC000146940270 342773712 /nfs/dbraw/zinc/77/37/12/342773712.db2.gz MSWYEYDOHVUAJF-UHFFFAOYSA-N 0 1 223.276 -0.841 10 0 BBAEMN CC1=CS[C@@H]2[C@@H]([NH3+])C(=O)N2[C@@H]1C(=O)[O-] ZINC000147572168 398096838 /nfs/dbraw/zinc/09/68/38/398096838.db2.gz UZSAPRGFDMQMTB-KZLJYQGOSA-N 0 1 214.246 -0.414 10 0 BBAEMN NC(=O)[C@@H](N)Cc1cn2ccsc2n1 ZINC000148738184 346423968 /nfs/dbraw/zinc/42/39/68/346423968.db2.gz NZALJINLWZSVTR-LURJTMIESA-N 0 1 210.262 -0.249 10 0 BBAEMN NC(=O)[C@H](N)Cc1cn2ccsc2n1 ZINC000148738393 346424207 /nfs/dbraw/zinc/42/42/07/346424207.db2.gz NZALJINLWZSVTR-ZCFIWIBFSA-N 0 1 210.262 -0.249 10 0 BBAEMN O=C([O-])[C@H]([C@H]1CCCO1)[NH+]1CCNCC1 ZINC000149149443 346567059 /nfs/dbraw/zinc/56/70/59/346567059.db2.gz MPGOGTNTVJSZHW-BDAKNGLRSA-N 0 1 214.265 -0.476 10 0 BBAEMN O=C([O-])[C@H]([C@@H]1CCCO1)[NH+]1CCNCC1 ZINC000149149609 346566815 /nfs/dbraw/zinc/56/68/15/346566815.db2.gz MPGOGTNTVJSZHW-IUCAKERBSA-N 0 1 214.265 -0.476 10 0 BBAEMN O=C([O-])[C@@H]([C@H]1CCCO1)[NH+]1CCNCC1 ZINC000149149808 346567332 /nfs/dbraw/zinc/56/73/32/346567332.db2.gz MPGOGTNTVJSZHW-RKDXNWHRSA-N 0 1 214.265 -0.476 10 0 BBAEMN O=C([O-])[C@@H]([C@@H]1CCCO1)[NH+]1CCNCC1 ZINC000149150012 346566996 /nfs/dbraw/zinc/56/69/96/346566996.db2.gz MPGOGTNTVJSZHW-DTWKUNHWSA-N 0 1 214.265 -0.476 10 0 BBAEMN C[C@@H](NC(N)=O)C(=O)N(C)[C@H]1CCC[N@@H+](C)C1 ZINC000151112985 323009150 /nfs/dbraw/zinc/00/91/50/323009150.db2.gz UVGTVWUZJBYXRR-BDAKNGLRSA-N 0 1 242.323 -0.404 10 0 BBAEMN C[C@H]1CN(C(=O)CC(=O)N(C)C)CCN1 ZINC000155022198 177213752 /nfs/dbraw/zinc/21/37/52/177213752.db2.gz CDIYLFPNBFWJRE-QMMMGPOBSA-N 0 1 213.281 -0.715 10 0 BBAEMN Cn1cc(-n2c(CO)n[nH]c2=S)cn1 ZINC000155614447 385399824 /nfs/dbraw/zinc/39/98/24/385399824.db2.gz VOABTTCXHWJEQT-UHFFFAOYSA-N 0 1 211.250 -0.218 10 0 BBAEMN Cn1ccc(-n2c(CO)n[nH]c2=S)n1 ZINC000155679594 385406536 /nfs/dbraw/zinc/40/65/36/385406536.db2.gz GLJHWGUKCCBTIV-UHFFFAOYSA-N 0 1 211.250 -0.218 10 0 BBAEMN C[C@@H]1C[C@](NC=O)(C(=O)[O-])CC[N@H+]1C ZINC000156570185 385458479 /nfs/dbraw/zinc/45/84/79/385458479.db2.gz SBNYQTHXBNUOKX-APPZFPTMSA-N 0 1 200.238 -0.330 10 0 BBAEMN C[C@H]1C[C@](NC=O)(C(=O)[O-])CC[N@H+]1C ZINC000156570304 385459454 /nfs/dbraw/zinc/45/94/54/385459454.db2.gz SBNYQTHXBNUOKX-CBAPKCEASA-N 0 1 200.238 -0.330 10 0 BBAEMN C[C@@H]1C[C@@](NC=O)(C(=O)[O-])CC[N@H+]1C ZINC000156570423 385458529 /nfs/dbraw/zinc/45/85/29/385458529.db2.gz SBNYQTHXBNUOKX-VXNVDRBHSA-N 0 1 200.238 -0.330 10 0 BBAEMN C[C@H]1C[C@@](NC=O)(C(=O)[O-])CC[N@H+]1C ZINC000156570556 385459022 /nfs/dbraw/zinc/45/90/22/385459022.db2.gz SBNYQTHXBNUOKX-IONNQARKSA-N 0 1 200.238 -0.330 10 0 BBAEMN COCCNCC(=O)N[C@@H](C(N)=O)C(C)(C)C ZINC000156826436 133473696 /nfs/dbraw/zinc/47/36/96/133473696.db2.gz DZINBIJIJBNION-VIFPVBQESA-N 0 1 245.323 -0.761 10 0 BBAEMN COC(=O)[C@H]1CCCN(C[C@@H]2CNC(=O)O2)C1 ZINC000157172331 326259756 /nfs/dbraw/zinc/25/97/56/326259756.db2.gz QJOXDEQGMDECJD-IUCAKERBSA-N 0 1 242.275 -0.020 10 0 BBAEMN COC(=O)[C@H]1CCCN(C[C@H]2CNC(=O)O2)C1 ZINC000157224314 326262302 /nfs/dbraw/zinc/26/23/02/326262302.db2.gz QJOXDEQGMDECJD-DTWKUNHWSA-N 0 1 242.275 -0.020 10 0 BBAEMN COC(=O)C(=O)N1CCCN(C)CC1 ZINC000157525952 342795369 /nfs/dbraw/zinc/79/53/69/342795369.db2.gz SJUAGPGBJKXEGM-UHFFFAOYSA-N 0 1 200.238 -0.677 10 0 BBAEMN COc1c(CNC[C@](C)(O)CO)c(C)nn1C ZINC000158342001 538111301 /nfs/dbraw/zinc/11/13/01/538111301.db2.gz SMWAHFQSSOQTJM-NSHDSACASA-N 0 1 243.307 -0.430 10 0 BBAEMN COc1c(CNC[C@@](C)(O)CO)c(C)nn1C ZINC000158342121 538858830 /nfs/dbraw/zinc/85/88/30/538858830.db2.gz SMWAHFQSSOQTJM-LLVKDONJSA-N 0 1 243.307 -0.430 10 0 BBAEMN COCCCNC(=O)CN(C)[C@@H](C)CO ZINC000158390676 345327784 /nfs/dbraw/zinc/32/77/84/345327784.db2.gz KVSHDYVWHMLWNI-VIFPVBQESA-N 0 1 218.297 -0.548 10 0 BBAEMN COCCCNC(=O)CN(C)[C@H](C)CO ZINC000158390818 359724302 /nfs/dbraw/zinc/72/43/02/359724302.db2.gz KVSHDYVWHMLWNI-SECBINFHSA-N 0 1 218.297 -0.548 10 0 BBAEMN COCCn1c(=O)[nH]c([O-])c(C)c1=O ZINC000159067066 347000426 /nfs/dbraw/zinc/00/04/26/347000426.db2.gz LOHJDYSAUPTQEJ-UHFFFAOYSA-N 0 1 200.194 -0.803 10 0 BBAEMN COCCn1c(=O)[nH]c([O-])c(C)c1=O ZINC000159067211 347000201 /nfs/dbraw/zinc/00/02/01/347000201.db2.gz VAIGWIKOUFFEFT-RXMQYKEDSA-N 0 1 200.194 -0.653 10 0 BBAEMN COCCn1c(=O)[nH]c([O-])c(C)c1=O ZINC000159067357 347000384 /nfs/dbraw/zinc/00/03/84/347000384.db2.gz VAIGWIKOUFFEFT-YFKPBYRVSA-N 0 1 200.194 -0.653 10 0 BBAEMN COC[C@@H](N)C(=O)NCCOC(C)C ZINC000159143896 487994794 /nfs/dbraw/zinc/99/47/94/487994794.db2.gz PJYABVNEPBJHSW-MRVPVSSYSA-N 0 1 204.270 -0.499 10 0 BBAEMN COC[C@H](N)C(=O)NCCOC(C)C ZINC000159144007 487994385 /nfs/dbraw/zinc/99/43/85/487994385.db2.gz PJYABVNEPBJHSW-QMMMGPOBSA-N 0 1 204.270 -0.499 10 0 BBAEMN O=C(c1ccn[nH]1)N1CCOC[C@@H]1CO ZINC000159171476 641669936 /nfs/dbraw/zinc/66/99/36/641669936.db2.gz XBJDYZZRONMZKW-ZETCQYMHSA-N 0 1 211.221 -0.757 10 0 BBAEMN O=C(c1ccn[nH]1)N1CCOC[C@H]1CO ZINC000159171618 641669613 /nfs/dbraw/zinc/66/96/13/641669613.db2.gz XBJDYZZRONMZKW-SSDOTTSWSA-N 0 1 211.221 -0.757 10 0 BBAEMN OC[C@H]1COCCN1[C@@H]1CCC[C@H]1O ZINC000159193902 349469072 /nfs/dbraw/zinc/46/90/72/349469072.db2.gz RMLPMCZJQUVJHT-IVZWLZJFSA-N 0 1 201.266 -0.407 10 0 BBAEMN OCCCCCN1CCOC[C@@H]1CO ZINC000159198290 488004784 /nfs/dbraw/zinc/00/47/84/488004784.db2.gz JNXDNWWVGSGCGI-JTQLQIEISA-N 0 1 203.282 -0.158 10 0 BBAEMN OCCCCCN1CCOC[C@H]1CO ZINC000159198440 488004759 /nfs/dbraw/zinc/00/47/59/488004759.db2.gz JNXDNWWVGSGCGI-SNVBAGLBSA-N 0 1 203.282 -0.158 10 0 BBAEMN COC(=O)C(=O)N[C@H]1CCCN(C)C1 ZINC000159233644 349863222 /nfs/dbraw/zinc/86/32/22/349863222.db2.gz JUCFUVQBFLMKAU-ZETCQYMHSA-N 0 1 200.238 -0.630 10 0 BBAEMN COC(=O)C(=O)N[C@@H]1CCCN(C)C1 ZINC000159233783 349863219 /nfs/dbraw/zinc/86/32/19/349863219.db2.gz JUCFUVQBFLMKAU-SSDOTTSWSA-N 0 1 200.238 -0.630 10 0 BBAEMN OC[C@H]1COCCN1C[C@@H]1CCOC1 ZINC000159286931 349947102 /nfs/dbraw/zinc/94/71/02/349947102.db2.gz QKVBZLWIFLPRGO-UWVGGRQHSA-N 0 1 201.266 -0.284 10 0 BBAEMN OC[C@H]1COCCN1C[C@H]1CCOC1 ZINC000159287033 349949329 /nfs/dbraw/zinc/94/93/29/349949329.db2.gz QKVBZLWIFLPRGO-ZJUUUORDSA-N 0 1 201.266 -0.284 10 0 BBAEMN OC[C@H]1COCC[N@H+]1C[C@H]1CCOC1 ZINC000159287033 349949325 /nfs/dbraw/zinc/94/93/25/349949325.db2.gz QKVBZLWIFLPRGO-ZJUUUORDSA-N 0 1 201.266 -0.284 10 0 BBAEMN C[C@]1(C(=O)NCc2nnc[n-]2)CCCC[NH2+]1 ZINC000159588047 488068958 /nfs/dbraw/zinc/06/89/58/488068958.db2.gz HWBMQXRELBXINF-SNVBAGLBSA-N 0 1 223.280 -0.047 10 0 BBAEMN C[C@]1(C(=O)NCc2nnc[nH]2)CCCC[NH2+]1 ZINC000159588047 488068955 /nfs/dbraw/zinc/06/89/55/488068955.db2.gz HWBMQXRELBXINF-SNVBAGLBSA-N 0 1 223.280 -0.047 10 0 BBAEMN C[C@@]1(C(=O)NCc2nnc[n-]2)CCCC[NH2+]1 ZINC000159588176 488069164 /nfs/dbraw/zinc/06/91/64/488069164.db2.gz HWBMQXRELBXINF-JTQLQIEISA-N 0 1 223.280 -0.047 10 0 BBAEMN C[C@@]1(C(=O)NCc2nnc[nH]2)CCCC[NH2+]1 ZINC000159588176 488069159 /nfs/dbraw/zinc/06/91/59/488069159.db2.gz HWBMQXRELBXINF-JTQLQIEISA-N 0 1 223.280 -0.047 10 0 BBAEMN COC[C@H](N)C(=O)N1CCCC[C@@H]1C(=O)OC ZINC000159722097 343202391 /nfs/dbraw/zinc/20/23/91/343202391.db2.gz RNBUUJKQUVNNLJ-DTWKUNHWSA-N 0 1 244.291 -0.486 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCCC[C@@H]1C(=O)OC ZINC000159722238 343202566 /nfs/dbraw/zinc/20/25/66/343202566.db2.gz RNBUUJKQUVNNLJ-RKDXNWHRSA-N 0 1 244.291 -0.486 10 0 BBAEMN COC[C@H](N)C(=O)N1CCCC[C@H]1C(=O)OC ZINC000159722369 350985995 /nfs/dbraw/zinc/98/59/95/350985995.db2.gz RNBUUJKQUVNNLJ-IUCAKERBSA-N 0 1 244.291 -0.486 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCCC[C@H]1C(=O)OC ZINC000159722496 350986146 /nfs/dbraw/zinc/98/61/46/350986146.db2.gz RNBUUJKQUVNNLJ-BDAKNGLRSA-N 0 1 244.291 -0.486 10 0 BBAEMN CNC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)COC ZINC000159737800 345507420 /nfs/dbraw/zinc/50/74/20/345507420.db2.gz XYGYJNUFRPUZRD-BDAKNGLRSA-N 0 1 243.307 -0.913 10 0 BBAEMN CNC(=O)[C@H]1CCCCN1C(=O)[C@H](N)COC ZINC000159737919 345507610 /nfs/dbraw/zinc/50/76/10/345507610.db2.gz XYGYJNUFRPUZRD-RKDXNWHRSA-N 0 1 243.307 -0.913 10 0 BBAEMN CNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)COC ZINC000159738049 345507207 /nfs/dbraw/zinc/50/72/07/345507207.db2.gz XYGYJNUFRPUZRD-IUCAKERBSA-N 0 1 243.307 -0.913 10 0 BBAEMN CNC(=O)[C@H]1CCCCN1C(=O)[C@@H](N)COC ZINC000159738204 345507150 /nfs/dbraw/zinc/50/71/50/345507150.db2.gz XYGYJNUFRPUZRD-DTWKUNHWSA-N 0 1 243.307 -0.913 10 0 BBAEMN COC[C@H](N)C(=O)N(CC(N)=O)C1CCCC1 ZINC000159744923 488084756 /nfs/dbraw/zinc/08/47/56/488084756.db2.gz GEGSFJOSMFJHMT-VIFPVBQESA-N 0 1 243.307 -0.783 10 0 BBAEMN COC[C@@H](N)C(=O)N(CC(N)=O)C1CCCC1 ZINC000159745066 488084955 /nfs/dbraw/zinc/08/49/55/488084955.db2.gz GEGSFJOSMFJHMT-SECBINFHSA-N 0 1 243.307 -0.783 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)CC(=O)N1CCCC1 ZINC000159752901 488083423 /nfs/dbraw/zinc/08/34/23/488083423.db2.gz JDHNXPJLCKMVGO-SECBINFHSA-N 0 1 243.307 -0.959 10 0 BBAEMN COC[C@H](N)C(=O)N(C)CC(=O)N1CCCC1 ZINC000159753013 488083758 /nfs/dbraw/zinc/08/37/58/488083758.db2.gz JDHNXPJLCKMVGO-VIFPVBQESA-N 0 1 243.307 -0.959 10 0 BBAEMN CCOC(=O)CN(C(=O)[C@H](N)COC)C1CC1 ZINC000159768109 384356303 /nfs/dbraw/zinc/35/63/03/384356303.db2.gz OUKAHQSXEHZYJP-SECBINFHSA-N 0 1 244.291 -0.486 10 0 BBAEMN CCOC(=O)CN(C(=O)[C@@H](N)COC)C1CC1 ZINC000159768245 345526330 /nfs/dbraw/zinc/52/63/30/345526330.db2.gz OUKAHQSXEHZYJP-VIFPVBQESA-N 0 1 244.291 -0.486 10 0 BBAEMN COC[C@@H](N)C(=O)N(C[C@@H]1CCOC1)C1CC1 ZINC000159769572 345527521 /nfs/dbraw/zinc/52/75/21/345527521.db2.gz HFFXZZZNYPABMP-GXSJLCMTSA-N 0 1 242.319 -0.012 10 0 BBAEMN COC[C@@H](N)C(=O)N(C[C@H]1CCOC1)C1CC1 ZINC000159769833 345527189 /nfs/dbraw/zinc/52/71/89/345527189.db2.gz HFFXZZZNYPABMP-MWLCHTKSSA-N 0 1 242.319 -0.012 10 0 BBAEMN COC[C@@H](N)C(=O)NCCCc1c[nH]nc1C ZINC000159879467 488090456 /nfs/dbraw/zinc/09/04/56/488090456.db2.gz YDPQHRFWYPIBHX-SNVBAGLBSA-N 0 1 240.307 -0.259 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCN(C)C(=O)C1(C)C ZINC000160025453 387040396 /nfs/dbraw/zinc/04/03/96/387040396.db2.gz XJVQUBFUSWICMX-MRVPVSSYSA-N 0 1 243.307 -0.961 10 0 BBAEMN COC[C@H](N)C(=O)N1CCN(C)C(=O)C1(C)C ZINC000160025586 387040452 /nfs/dbraw/zinc/04/04/52/387040452.db2.gz XJVQUBFUSWICMX-QMMMGPOBSA-N 0 1 243.307 -0.961 10 0 BBAEMN CNS(=O)(=O)Nc1n[nH]c(C)c1N ZINC000160234078 346445288 /nfs/dbraw/zinc/44/52/88/346445288.db2.gz QDHCIBNHDZSTAO-UHFFFAOYSA-N 0 1 205.243 -0.824 10 0 BBAEMN CC(C)NS(=O)(=O)Nc1nnc[nH]1 ZINC000160777303 358492243 /nfs/dbraw/zinc/49/22/43/358492243.db2.gz HLEGBOKFMOEFFU-UHFFFAOYSA-N 0 1 205.243 -0.541 10 0 BBAEMN O=S(=O)(Nc1nnc[nH]1)NC1CC1 ZINC000160777837 358491921 /nfs/dbraw/zinc/49/19/21/358491921.db2.gz FSACLVDJWBQCCO-UHFFFAOYSA-N 0 1 203.227 -0.787 10 0 BBAEMN CNS(=O)(=O)Nc1n[nH]c(C)c1C ZINC000160798960 358659242 /nfs/dbraw/zinc/65/92/42/358659242.db2.gz QBIUMDQMODCION-UHFFFAOYSA-N 0 1 204.255 -0.097 10 0 BBAEMN CCN1CCC[C@H](NS(N)(=O)=O)C1 ZINC000160870320 388096741 /nfs/dbraw/zinc/09/67/41/388096741.db2.gz IZMZGJILZGQAOG-ZETCQYMHSA-N 0 1 207.299 -0.736 10 0 BBAEMN CNC(=O)NC(=O)CN1CC[C@H](CCO)C1 ZINC000161599411 349484492 /nfs/dbraw/zinc/48/44/92/349484492.db2.gz AAOHQCAGQZZJII-MRVPVSSYSA-N 0 1 229.280 -0.854 10 0 BBAEMN CNC(=O)NC(=O)CN1CC[C@@H](CCO)C1 ZINC000161599533 349484309 /nfs/dbraw/zinc/48/43/09/349484309.db2.gz AAOHQCAGQZZJII-QMMMGPOBSA-N 0 1 229.280 -0.854 10 0 BBAEMN O=C(CN1CC[C@H](CCO)C1)NC1CC1 ZINC000161612176 346343597 /nfs/dbraw/zinc/34/35/97/346343597.db2.gz SOWNURJNSZPJCD-SECBINFHSA-N 0 1 212.293 -0.031 10 0 BBAEMN O=C(CN1CC[C@@H](CCO)C1)NC1CC1 ZINC000161612306 346343181 /nfs/dbraw/zinc/34/31/81/346343181.db2.gz SOWNURJNSZPJCD-VIFPVBQESA-N 0 1 212.293 -0.031 10 0 BBAEMN CN([C@H]1CCCN(C)C1)S(N)(=O)=O ZINC000161866906 371573851 /nfs/dbraw/zinc/57/38/51/371573851.db2.gz BMHCHSUKETUPKN-ZETCQYMHSA-N 0 1 207.299 -0.784 10 0 BBAEMN CN([C@@H]1CCCN(C)C1)S(N)(=O)=O ZINC000161867068 371575028 /nfs/dbraw/zinc/57/50/28/371575028.db2.gz BMHCHSUKETUPKN-SSDOTTSWSA-N 0 1 207.299 -0.784 10 0 BBAEMN O=S1(=O)CC[C@@H](n2cc(O)cn2)C1 ZINC000161876384 342898512 /nfs/dbraw/zinc/89/85/12/342898512.db2.gz YETCBENQCKPWDK-ZCFIWIBFSA-N 0 1 202.235 -0.052 10 0 BBAEMN O=S1(=O)CC[C@H](n2cc(O)cn2)C1 ZINC000161876520 371576864 /nfs/dbraw/zinc/57/68/64/371576864.db2.gz YETCBENQCKPWDK-LURJTMIESA-N 0 1 202.235 -0.052 10 0 BBAEMN C[C@@H](CO)CN1CCCN[C@H](C)C1=O ZINC000162193069 371627321 /nfs/dbraw/zinc/62/73/21/371627321.db2.gz RGLSKRBRWKDEMX-RKDXNWHRSA-N 0 1 200.282 -0.175 10 0 BBAEMN C[C@@H](CO)CN1CCCN[C@@H](C)C1=O ZINC000162193193 371627550 /nfs/dbraw/zinc/62/75/50/371627550.db2.gz RGLSKRBRWKDEMX-BDAKNGLRSA-N 0 1 200.282 -0.175 10 0 BBAEMN C[C@H](CO)CN1CCCN[C@H](C)C1=O ZINC000162193313 371627202 /nfs/dbraw/zinc/62/72/02/371627202.db2.gz RGLSKRBRWKDEMX-DTWKUNHWSA-N 0 1 200.282 -0.175 10 0 BBAEMN C[C@H](CO)CN1CCCN[C@@H](C)C1=O ZINC000162193434 371627188 /nfs/dbraw/zinc/62/71/88/371627188.db2.gz RGLSKRBRWKDEMX-IUCAKERBSA-N 0 1 200.282 -0.175 10 0 BBAEMN CCS(=O)(=O)C[C@@H](C)N[C@@H]1CCCNC1=O ZINC000162242653 349618387 /nfs/dbraw/zinc/61/83/87/349618387.db2.gz RIGXNVOIDJKCLH-RKDXNWHRSA-N 0 1 248.348 -0.322 10 0 BBAEMN CCS(=O)(=O)C[C@H](C)N[C@@H]1CCCNC1=O ZINC000162242734 349618701 /nfs/dbraw/zinc/61/87/01/349618701.db2.gz RIGXNVOIDJKCLH-DTWKUNHWSA-N 0 1 248.348 -0.322 10 0 BBAEMN CCS(=O)(=O)C[C@@H](C)N[C@H]1CCCNC1=O ZINC000162242823 349618747 /nfs/dbraw/zinc/61/87/47/349618747.db2.gz RIGXNVOIDJKCLH-BDAKNGLRSA-N 0 1 248.348 -0.322 10 0 BBAEMN CCS(=O)(=O)C[C@H](C)N[C@H]1CCCNC1=O ZINC000162242891 349618379 /nfs/dbraw/zinc/61/83/79/349618379.db2.gz RIGXNVOIDJKCLH-IUCAKERBSA-N 0 1 248.348 -0.322 10 0 BBAEMN NC(=O)CNc1[nH+]cc(C(=O)[O-])cc1N ZINC000162481286 342826832 /nfs/dbraw/zinc/82/68/32/342826832.db2.gz BIOPQKHIHWWHIT-UHFFFAOYSA-N 0 1 210.193 -0.741 10 0 BBAEMN O[C@H]1COC[C@H]1NCc1cncs1 ZINC000162912302 371884492 /nfs/dbraw/zinc/88/44/92/371884492.db2.gz SWHNIASUPQGQAM-SFYZADRCSA-N 0 1 200.263 -0.008 10 0 BBAEMN O[C@@H]1COC[C@H]1NCc1cncs1 ZINC000162912548 371883649 /nfs/dbraw/zinc/88/36/49/371883649.db2.gz SWHNIASUPQGQAM-HTQZYQBOSA-N 0 1 200.263 -0.008 10 0 BBAEMN CN(C)CC(=O)N1CC[C@H](CCO)C1 ZINC000163010136 411319996 /nfs/dbraw/zinc/31/99/96/411319996.db2.gz RZNFVFGJWYDLFW-SECBINFHSA-N 0 1 200.282 -0.221 10 0 BBAEMN CN(C)CC(=O)N1CC[C@@H](CCO)C1 ZINC000163010230 411320000 /nfs/dbraw/zinc/32/00/00/411320000.db2.gz RZNFVFGJWYDLFW-VIFPVBQESA-N 0 1 200.282 -0.221 10 0 BBAEMN CN1CCCC[C@@H]1CNS(N)(=O)=O ZINC000163211360 371952938 /nfs/dbraw/zinc/95/29/38/371952938.db2.gz ICNOBKDYADNVRW-SSDOTTSWSA-N 0 1 207.299 -0.736 10 0 BBAEMN CN1CCCC[C@H]1CNS(N)(=O)=O ZINC000163211472 371953528 /nfs/dbraw/zinc/95/35/28/371953528.db2.gz ICNOBKDYADNVRW-ZETCQYMHSA-N 0 1 207.299 -0.736 10 0 BBAEMN NC(=O)CNc1nc[nH]c(=O)c1Cl ZINC000163558208 372012659 /nfs/dbraw/zinc/01/26/59/372012659.db2.gz GPIVCNGDBQIGCF-UHFFFAOYSA-N 0 1 202.601 -0.680 10 0 BBAEMN O=C([O-])[C@H]1C[C@@H](O)C[N@H+]1C1CCOCC1 ZINC000163729102 372040606 /nfs/dbraw/zinc/04/06/06/372040606.db2.gz IXOOECPQXNVDSX-RKDXNWHRSA-N 0 1 215.249 -0.315 10 0 BBAEMN O=C([O-])[C@H]1C[C@H](O)C[N@H+]1C1CCOCC1 ZINC000163729239 372040844 /nfs/dbraw/zinc/04/08/44/372040844.db2.gz IXOOECPQXNVDSX-DTWKUNHWSA-N 0 1 215.249 -0.315 10 0 BBAEMN CC(=O)c1csc(NS(N)(=O)=O)n1 ZINC000163934451 346583559 /nfs/dbraw/zinc/58/35/59/346583559.db2.gz JNOGJQXJDFYYDD-UHFFFAOYSA-N 0 1 221.263 -0.039 10 0 BBAEMN C[C@@H]1CCO[C@@H]1C(=O)NCCc1nc[nH]n1 ZINC000164206748 388377055 /nfs/dbraw/zinc/37/70/55/388377055.db2.gz WSPVMUJPANKXEL-APPZFPTMSA-N 0 1 224.264 -0.112 10 0 BBAEMN C[C@@H]1CCO[C@@H]1C(=O)NCc1nn[nH]n1 ZINC000164211992 384613623 /nfs/dbraw/zinc/61/36/23/384613623.db2.gz LIEYYDLLBQDGOY-VDTYLAMSSA-N 0 1 211.225 -0.759 10 0 BBAEMN O=C([C@@H]1CSCCN1)N1CCCO1 ZINC000164254750 384950371 /nfs/dbraw/zinc/95/03/71/384950371.db2.gz KZUYGYZGZQKTIM-ZETCQYMHSA-N 0 1 202.279 -0.145 10 0 BBAEMN O=C([C@H]1CSCCN1)N1CCCO1 ZINC000164254856 384949611 /nfs/dbraw/zinc/94/96/11/384949611.db2.gz KZUYGYZGZQKTIM-SSDOTTSWSA-N 0 1 202.279 -0.145 10 0 BBAEMN O=C(C[C@@H]1COCCN1)N1CCCO1 ZINC000164290359 346598721 /nfs/dbraw/zinc/59/87/21/346598721.db2.gz VOIJGCILIUAXCP-MRVPVSSYSA-N 0 1 200.238 -0.471 10 0 BBAEMN O=C(C[C@H]1COCCN1)N1CCCO1 ZINC000164290478 346598548 /nfs/dbraw/zinc/59/85/48/346598548.db2.gz VOIJGCILIUAXCP-QMMMGPOBSA-N 0 1 200.238 -0.471 10 0 BBAEMN O=C([C@@H]1CNCCO1)N1CCCCO1 ZINC000164321892 346600406 /nfs/dbraw/zinc/60/04/06/346600406.db2.gz GBHTXSCSYDZSSN-QMMMGPOBSA-N 0 1 200.238 -0.471 10 0 BBAEMN O=C([C@H]1CNCCO1)N1CCCCO1 ZINC000164322014 346600316 /nfs/dbraw/zinc/60/03/16/346600316.db2.gz GBHTXSCSYDZSSN-MRVPVSSYSA-N 0 1 200.238 -0.471 10 0 BBAEMN N[C@@]1(C(=O)N2CCCCO2)CCOC1 ZINC000164323051 346600681 /nfs/dbraw/zinc/60/06/81/346600681.db2.gz BHJNZZFFGKCWLH-VIFPVBQESA-N 0 1 200.238 -0.342 10 0 BBAEMN N[C@]1(C(=O)N2CCCCO2)CCOC1 ZINC000164323195 346600713 /nfs/dbraw/zinc/60/07/13/346600713.db2.gz BHJNZZFFGKCWLH-SECBINFHSA-N 0 1 200.238 -0.342 10 0 BBAEMN NC(=O)CNc1nc[nH]c(=O)c1Br ZINC000165168701 342879158 /nfs/dbraw/zinc/87/91/58/342879158.db2.gz PRXWRBCCTRGOGW-UHFFFAOYSA-N 0 1 247.052 -0.570 10 0 BBAEMN O=c1[nH]cnc(NCCO)c1Br ZINC000165180658 342880367 /nfs/dbraw/zinc/88/03/67/342880367.db2.gz PCTCBDFREHDWKN-UHFFFAOYSA-N 0 1 234.053 -0.063 10 0 BBAEMN COC(=O)C(=O)N[C@@H]1CN2CCC1CC2 ZINC000165432985 343331610 /nfs/dbraw/zinc/33/16/10/343331610.db2.gz DBOAXIJNGCGOFT-MRVPVSSYSA-N 0 1 212.249 -0.630 10 0 BBAEMN COC(=O)C(=O)N[C@H]1CN2CCC1CC2 ZINC000165433096 343331861 /nfs/dbraw/zinc/33/18/61/343331861.db2.gz DBOAXIJNGCGOFT-QMMMGPOBSA-N 0 1 212.249 -0.630 10 0 BBAEMN C[C@H](C(=O)[O-])C(=O)N[C@@H]1CCC[N@@H+](C)C1 ZINC000165483449 343448184 /nfs/dbraw/zinc/44/81/84/343448184.db2.gz HPIBPBLTEGXXHK-JGVFFNPUSA-N 0 1 214.265 -0.083 10 0 BBAEMN C[C@@H](C(=O)[O-])C(=O)N[C@@H]1CCC[N@@H+](C)C1 ZINC000165483586 343448383 /nfs/dbraw/zinc/44/83/83/343448383.db2.gz HPIBPBLTEGXXHK-HTQZYQBOSA-N 0 1 214.265 -0.083 10 0 BBAEMN C[C@H](C(=O)[O-])C(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000165483705 343448175 /nfs/dbraw/zinc/44/81/75/343448175.db2.gz HPIBPBLTEGXXHK-YUMQZZPRSA-N 0 1 214.265 -0.083 10 0 BBAEMN C[C@@H](C(=O)[O-])C(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000165483826 343448203 /nfs/dbraw/zinc/44/82/03/343448203.db2.gz HPIBPBLTEGXXHK-SFYZADRCSA-N 0 1 214.265 -0.083 10 0 BBAEMN O=C1CN(c2nc[nH]c(=O)c2Cl)CCN1 ZINC000165509831 343532046 /nfs/dbraw/zinc/53/20/46/343532046.db2.gz WHDAUAQAUJMBNS-UHFFFAOYSA-N 0 1 228.639 -0.641 10 0 BBAEMN CNC(=O)CN(C)c1nc[nH]c(=O)c1Cl ZINC000165523952 353383839 /nfs/dbraw/zinc/38/38/39/353383839.db2.gz DKZXKNMWCMUHAR-UHFFFAOYSA-N 0 1 230.655 -0.395 10 0 BBAEMN NNc1nc[nH]c(=O)c1Br ZINC000165663135 343954880 /nfs/dbraw/zinc/95/48/80/343954880.db2.gz AYGYXTMJERIFCL-UHFFFAOYSA-N 0 1 205.015 -0.182 10 0 BBAEMN CN(C)C(=O)CNc1nc[nH]c(=O)c1Cl ZINC000165727077 353588968 /nfs/dbraw/zinc/58/89/68/353588968.db2.gz RUECZWRPKNOUOO-UHFFFAOYSA-N 0 1 230.655 -0.077 10 0 BBAEMN CCNC(=O)CNc1nc[nH]c(=O)c1Cl ZINC000165745933 343973501 /nfs/dbraw/zinc/97/35/01/343973501.db2.gz GPCGECUYSBLPIR-UHFFFAOYSA-N 0 1 230.655 -0.029 10 0 BBAEMN O=c1[nH]cnc(NC(CO)CO)c1Cl ZINC000165847947 344156286 /nfs/dbraw/zinc/15/62/86/344156286.db2.gz OVHNQHWFOVSJMV-UHFFFAOYSA-N 0 1 219.628 -0.812 10 0 BBAEMN C[C@](O)(CO)CNc1nc[nH]c(=O)c1Cl ZINC000165859800 353753259 /nfs/dbraw/zinc/75/32/59/353753259.db2.gz ZMSDJDVJNICRQK-MRVPVSSYSA-N 0 1 233.655 -0.422 10 0 BBAEMN C[C@@](O)(CO)CNc1nc[nH]c(=O)c1Cl ZINC000165859908 344158308 /nfs/dbraw/zinc/15/83/08/344158308.db2.gz ZMSDJDVJNICRQK-QMMMGPOBSA-N 0 1 233.655 -0.422 10 0 BBAEMN O=c1[nH]cnc(N2CC[C@H](O)C2)c1Cl ZINC000166171769 344765907 /nfs/dbraw/zinc/76/59/07/344765907.db2.gz CRQAAYFZFSLGNX-YFKPBYRVSA-N 0 1 215.640 -0.006 10 0 BBAEMN O=c1[nH]cnc(N2CC(O)C2)c1Cl ZINC000166173168 344765779 /nfs/dbraw/zinc/76/57/79/344765779.db2.gz HJJMWXUOWHICTJ-UHFFFAOYSA-N 0 1 201.613 -0.396 10 0 BBAEMN O=c1[nH]cnc(N2CC(O)C2)c1Br ZINC000166173531 346667482 /nfs/dbraw/zinc/66/74/82/346667482.db2.gz SWOYTGLDQKDTEZ-UHFFFAOYSA-N 0 1 246.064 -0.287 10 0 BBAEMN [NH3+]C[C@@H](CO)c1nc[n-]c(=O)c1Br ZINC000166957423 345961238 /nfs/dbraw/zinc/96/12/38/345961238.db2.gz BRAPLAQEQYUHLQ-BYPYZUCNSA-N 0 1 248.080 -0.433 10 0 BBAEMN [NH3+]C[C@H](CO)c1nc[n-]c(=O)c1Br ZINC000166957526 345961320 /nfs/dbraw/zinc/96/13/20/345961320.db2.gz BRAPLAQEQYUHLQ-SCSAIBSYSA-N 0 1 248.080 -0.433 10 0 BBAEMN C[C@H](O)c1csc(NS(N)(=O)=O)n1 ZINC000167505441 346256500 /nfs/dbraw/zinc/25/65/00/346256500.db2.gz SODUNLQHSYXYCJ-VKHMYHEASA-N 0 1 223.279 -0.188 10 0 BBAEMN C[C@@H](O)c1csc(NS(N)(=O)=O)n1 ZINC000167505553 346256217 /nfs/dbraw/zinc/25/62/17/346256217.db2.gz SODUNLQHSYXYCJ-GSVOUGTGSA-N 0 1 223.279 -0.188 10 0 BBAEMN CC[C@@H]1CN(S(N)(=O)=O)[C@H](CC)CN1 ZINC000167524384 346261570 /nfs/dbraw/zinc/26/15/70/346261570.db2.gz WVGUNKDOLOKSQC-HTQZYQBOSA-N 0 1 221.326 -0.348 10 0 BBAEMN CC[C@@H]1CN(S(N)(=O)=O)[C@@H](CC)CN1 ZINC000167524506 346261566 /nfs/dbraw/zinc/26/15/66/346261566.db2.gz WVGUNKDOLOKSQC-SFYZADRCSA-N 0 1 221.326 -0.348 10 0 BBAEMN CC[C@@H]1CN[C@@H](CC)CN1S(N)(=O)=O ZINC000167524613 346261594 /nfs/dbraw/zinc/26/15/94/346261594.db2.gz WVGUNKDOLOKSQC-JGVFFNPUSA-N 0 1 221.326 -0.348 10 0 BBAEMN CC[C@H]1CN(S(N)(=O)=O)[C@@H](CC)CN1 ZINC000167524731 346261640 /nfs/dbraw/zinc/26/16/40/346261640.db2.gz WVGUNKDOLOKSQC-YUMQZZPRSA-N 0 1 221.326 -0.348 10 0 BBAEMN CS(=O)(=O)CS(=O)(=O)Nc1ncc[nH]1 ZINC000167587636 346283215 /nfs/dbraw/zinc/28/32/15/346283215.db2.gz PLDINBAKYOLLIY-UHFFFAOYSA-N 0 1 239.278 -0.847 10 0 BBAEMN C[C@@H]1CC[N@@H+](CC(N)=O)[C@H](C(=O)[O-])C1 ZINC000167600772 356422926 /nfs/dbraw/zinc/42/29/26/356422926.db2.gz FXJNHICJUYQPLX-RQJHMYQMSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@@H]1CC[N@H+](CC(N)=O)[C@H](C(=O)[O-])C1 ZINC000167600772 356422924 /nfs/dbraw/zinc/42/29/24/356422924.db2.gz FXJNHICJUYQPLX-RQJHMYQMSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@H]1CC[N@@H+](CC(N)=O)[C@H](C(=O)[O-])C1 ZINC000167600877 356422066 /nfs/dbraw/zinc/42/20/66/356422066.db2.gz FXJNHICJUYQPLX-BQBZGAKWSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@H]1CC[N@H+](CC(N)=O)[C@H](C(=O)[O-])C1 ZINC000167600877 356422063 /nfs/dbraw/zinc/42/20/63/356422063.db2.gz FXJNHICJUYQPLX-BQBZGAKWSA-N 0 1 200.238 -0.343 10 0 BBAEMN CN(C)CC(=O)N(C)CC1CC(O)C1 ZINC000167875255 134154204 /nfs/dbraw/zinc/15/42/04/134154204.db2.gz YLBPPYFAPQLURV-UHFFFAOYSA-N 0 1 200.282 -0.223 10 0 BBAEMN C[C@@H](c1nc(N)nc(=S)[nH]1)S(C)(=O)=O ZINC000168024113 538944719 /nfs/dbraw/zinc/94/47/19/538944719.db2.gz DVZKOWAQXVWEPD-VKHMYHEASA-N 0 1 234.306 -0.152 10 0 BBAEMN C[C@H](c1nc(N)nc(=S)[nH]1)S(C)(=O)=O ZINC000168024235 538944421 /nfs/dbraw/zinc/94/44/21/538944421.db2.gz DVZKOWAQXVWEPD-GSVOUGTGSA-N 0 1 234.306 -0.152 10 0 BBAEMN CCc1nn(C)cc1CNC(=O)[C@H](N)COC ZINC000168778579 134247864 /nfs/dbraw/zinc/24/78/64/134247864.db2.gz ADKIZTDOWSXYTL-SECBINFHSA-N 0 1 240.307 -0.428 10 0 BBAEMN CCc1nn(C)cc1CNC(=O)[C@@H](N)COC ZINC000168778664 134247650 /nfs/dbraw/zinc/24/76/50/134247650.db2.gz ADKIZTDOWSXYTL-VIFPVBQESA-N 0 1 240.307 -0.428 10 0 BBAEMN Cn1ccc(CC(=O)[C@@H]2CNCCO2)n1 ZINC000168830863 357246910 /nfs/dbraw/zinc/24/69/10/357246910.db2.gz FXMJPACQKCUFAE-JTQLQIEISA-N 0 1 209.249 -0.480 10 0 BBAEMN Cn1ccc(CC(=O)[C@H]2CNCCO2)n1 ZINC000168830946 357246932 /nfs/dbraw/zinc/24/69/32/357246932.db2.gz FXMJPACQKCUFAE-SNVBAGLBSA-N 0 1 209.249 -0.480 10 0 BBAEMN Cc1cc(C(=O)N2CCOC[C@@H]2CO)n[nH]1 ZINC000169796548 640877501 /nfs/dbraw/zinc/87/75/01/640877501.db2.gz VRAKKJSPHWJWIZ-QMMMGPOBSA-N 0 1 225.248 -0.449 10 0 BBAEMN Cc1cc(C(=O)N2CCOC[C@H]2CO)n[nH]1 ZINC000169796549 640877084 /nfs/dbraw/zinc/87/70/84/640877084.db2.gz VRAKKJSPHWJWIZ-MRVPVSSYSA-N 0 1 225.248 -0.449 10 0 BBAEMN COc1cccc(CNC(=O)[C@@H](N)CO)c1 ZINC000169812185 640877102 /nfs/dbraw/zinc/87/71/02/640877102.db2.gz QSTMTVDNKGBINV-JTQLQIEISA-N 0 1 224.260 -0.369 10 0 BBAEMN CC[C@@H](CO)NC(=O)[C@@H]1CCc2nn[nH]c2C1 ZINC000170240756 535758323 /nfs/dbraw/zinc/75/83/23/535758323.db2.gz CVJCCQLNDSQOID-SFYZADRCSA-N 0 1 238.291 -0.203 10 0 BBAEMN CC[C@@H](CO)NC(=O)[C@@H]1CCc2[nH]nnc2C1 ZINC000170240756 535758320 /nfs/dbraw/zinc/75/83/20/535758320.db2.gz CVJCCQLNDSQOID-SFYZADRCSA-N 0 1 238.291 -0.203 10 0 BBAEMN CC[C@@H](CO)NC(=O)[C@H]1CCc2nn[nH]c2C1 ZINC000170240760 535760086 /nfs/dbraw/zinc/76/00/86/535760086.db2.gz CVJCCQLNDSQOID-YUMQZZPRSA-N 0 1 238.291 -0.203 10 0 BBAEMN CC[C@@H](CO)NC(=O)[C@H]1CCc2[nH]nnc2C1 ZINC000170240760 535760080 /nfs/dbraw/zinc/76/00/80/535760080.db2.gz CVJCCQLNDSQOID-YUMQZZPRSA-N 0 1 238.291 -0.203 10 0 BBAEMN C[C@H](C(N)=O)N(C)CCC1OCCO1 ZINC000170597030 632612467 /nfs/dbraw/zinc/61/24/67/632612467.db2.gz OQKKGSHKNQPDNZ-SSDOTTSWSA-N 0 1 202.254 -0.445 10 0 BBAEMN COCCS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000170873512 346465277 /nfs/dbraw/zinc/46/52/77/346465277.db2.gz FYEDNAYLPPIUPK-SECBINFHSA-N 0 1 236.337 -0.402 10 0 BBAEMN COCCS(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000170873513 346465442 /nfs/dbraw/zinc/46/54/42/346465442.db2.gz FYEDNAYLPPIUPK-VIFPVBQESA-N 0 1 236.337 -0.402 10 0 BBAEMN CN(C)[C@@H]1CCN(S(=O)(=O)N(C)C)C1 ZINC000170873577 384528025 /nfs/dbraw/zinc/52/80/25/384528025.db2.gz NEZWNBRIKIMRFE-MRVPVSSYSA-N 0 1 221.326 -0.571 10 0 BBAEMN CN(C)[C@H]1CCN(S(=O)(=O)N(C)C)C1 ZINC000170873578 384526503 /nfs/dbraw/zinc/52/65/03/384526503.db2.gz NEZWNBRIKIMRFE-QMMMGPOBSA-N 0 1 221.326 -0.571 10 0 BBAEMN COC[C@H](C)C(=O)NCCN1CCN(C)CC1 ZINC000170903832 134254800 /nfs/dbraw/zinc/25/48/00/134254800.db2.gz DHGBPNSYCPIDBB-NSHDSACASA-N 0 1 243.351 -0.368 10 0 BBAEMN COC[C@@H](C)C(=O)NCCN1CCN(C)CC1 ZINC000170903834 134255104 /nfs/dbraw/zinc/25/51/04/134255104.db2.gz DHGBPNSYCPIDBB-LLVKDONJSA-N 0 1 243.351 -0.368 10 0 BBAEMN CCN1CCCC[C@@H]1C(=O)N[C@@H](C)C(N)=O ZINC000170919901 134255179 /nfs/dbraw/zinc/25/51/79/134255179.db2.gz KWNAKLRMXREZII-DTWKUNHWSA-N 0 1 227.308 -0.149 10 0 BBAEMN CC[N@H+]1CCCC[C@@H]1C(=O)N[C@@H](C)C(N)=O ZINC000170919901 134255178 /nfs/dbraw/zinc/25/51/78/134255178.db2.gz KWNAKLRMXREZII-DTWKUNHWSA-N 0 1 227.308 -0.149 10 0 BBAEMN CCN1CCCC[C@H]1C(=O)N[C@@H](C)C(N)=O ZINC000170919902 535500434 /nfs/dbraw/zinc/50/04/34/535500434.db2.gz KWNAKLRMXREZII-IUCAKERBSA-N 0 1 227.308 -0.149 10 0 BBAEMN C[C@@H](CNC(=O)CN(C)C)N1CCOCC1 ZINC000171371720 372555074 /nfs/dbraw/zinc/55/50/74/372555074.db2.gz KUOQYPGCKUEXBN-JTQLQIEISA-N 0 1 229.324 -0.615 10 0 BBAEMN C[C@H](CNC(=O)CN(C)C)N1CCOCC1 ZINC000171371724 372555594 /nfs/dbraw/zinc/55/55/94/372555594.db2.gz KUOQYPGCKUEXBN-SNVBAGLBSA-N 0 1 229.324 -0.615 10 0 BBAEMN C[C@H]1CN(CCN2C(=O)CNC2=O)CCS1 ZINC000171691395 365227560 /nfs/dbraw/zinc/22/75/60/365227560.db2.gz BDLWXFHHTZVKNG-QMMMGPOBSA-N 0 1 243.332 -0.025 10 0 BBAEMN CN(C)S(=O)(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000171770677 134260876 /nfs/dbraw/zinc/26/08/76/134260876.db2.gz CJFQFCAEKZVSSL-SECBINFHSA-N 0 1 233.337 -0.427 10 0 BBAEMN O=C(CCn1ccnn1)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000171810643 134260969 /nfs/dbraw/zinc/26/09/69/134260969.db2.gz QIIGDUCCYLBEMR-LLVKDONJSA-N 0 1 249.318 -0.025 10 0 BBAEMN O=C(CCn1ccnn1)N1CC[N@H+]2CCC[C@H]2C1 ZINC000171810645 134260901 /nfs/dbraw/zinc/26/09/01/134260901.db2.gz QIIGDUCCYLBEMR-NSHDSACASA-N 0 1 249.318 -0.025 10 0 BBAEMN CCNS(=O)(=O)N[C@@H]1CCCN(CC)C1 ZINC000171952930 365263225 /nfs/dbraw/zinc/26/32/25/365263225.db2.gz KMOKHVQMEWOZBI-SECBINFHSA-N 0 1 235.353 -0.085 10 0 BBAEMN CCNS(=O)(=O)N[C@H]1CCCN(CC)C1 ZINC000171952933 365263209 /nfs/dbraw/zinc/26/32/09/365263209.db2.gz KMOKHVQMEWOZBI-VIFPVBQESA-N 0 1 235.353 -0.085 10 0 BBAEMN COCC[N@@H+]1CCN(C[C@H](O)COC)C[C@H]1C ZINC000171973310 134263410 /nfs/dbraw/zinc/26/34/10/134263410.db2.gz CHDLIXGGZBPFHI-NEPJUHHUSA-N 0 1 246.351 -0.354 10 0 BBAEMN COCC[N@@H+]1CCN(C[C@H](O)COC)C[C@@H]1C ZINC000171973311 134263467 /nfs/dbraw/zinc/26/34/67/134263467.db2.gz CHDLIXGGZBPFHI-RYUDHWBXSA-N 0 1 246.351 -0.354 10 0 BBAEMN CN(C)CC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000172081502 134261227 /nfs/dbraw/zinc/26/12/27/134261227.db2.gz YUXAMCSFFSBTLL-SNVBAGLBSA-N 0 1 229.324 -0.663 10 0 BBAEMN CN(C)CC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000172081504 134261184 /nfs/dbraw/zinc/26/11/84/134261184.db2.gz YUXAMCSFFSBTLL-JTQLQIEISA-N 0 1 229.324 -0.663 10 0 BBAEMN CCN1CCC[C@H](NC(=O)C(=O)NC2CC2)C1 ZINC000172216930 365301982 /nfs/dbraw/zinc/30/19/82/365301982.db2.gz MWCLHZRQQKNFRT-JTQLQIEISA-N 0 1 239.319 -0.135 10 0 BBAEMN CC[N@H+]1CCC[C@H](NC(=O)C(=O)NC2CC2)C1 ZINC000172216930 365301976 /nfs/dbraw/zinc/30/19/76/365301976.db2.gz MWCLHZRQQKNFRT-JTQLQIEISA-N 0 1 239.319 -0.135 10 0 BBAEMN CCN1CCC[C@@H](NC(=O)C(=O)NC2CC2)C1 ZINC000172216936 365302148 /nfs/dbraw/zinc/30/21/48/365302148.db2.gz MWCLHZRQQKNFRT-SNVBAGLBSA-N 0 1 239.319 -0.135 10 0 BBAEMN CC[N@H+]1CCC[C@@H](NC(=O)C(=O)NC2CC2)C1 ZINC000172216936 365302142 /nfs/dbraw/zinc/30/21/42/365302142.db2.gz MWCLHZRQQKNFRT-SNVBAGLBSA-N 0 1 239.319 -0.135 10 0 BBAEMN Cc1cnn(CCNC(=O)CN(C)C)c1 ZINC000172233134 384551642 /nfs/dbraw/zinc/55/16/42/384551642.db2.gz YYTBXAXYCVGNAA-UHFFFAOYSA-N 0 1 210.281 -0.131 10 0 BBAEMN COCCN1CCN(C(=O)CN(C)C)C[C@H]1C ZINC000172295772 372933613 /nfs/dbraw/zinc/93/36/13/372933613.db2.gz UUGXHERHZPQYGQ-LLVKDONJSA-N 0 1 243.351 -0.273 10 0 BBAEMN COCCN1CCN(C(=O)CN(C)C)C[C@@H]1C ZINC000172295776 372934319 /nfs/dbraw/zinc/93/43/19/372934319.db2.gz UUGXHERHZPQYGQ-NSHDSACASA-N 0 1 243.351 -0.273 10 0 BBAEMN NC(=O)NC(=O)CN1CCN2CCCC[C@H]2C1 ZINC000172801724 134269599 /nfs/dbraw/zinc/26/95/99/134269599.db2.gz ULMADVSHDAHVKQ-VIFPVBQESA-N 0 1 240.307 -0.649 10 0 BBAEMN COCC(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173533044 134275481 /nfs/dbraw/zinc/27/54/81/134275481.db2.gz NRKYYLRAYUAJNL-QMMMGPOBSA-N 0 1 240.263 -0.341 10 0 BBAEMN COCC(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173533058 134275406 /nfs/dbraw/zinc/27/54/06/134275406.db2.gz NRKYYLRAYUAJNL-MRVPVSSYSA-N 0 1 240.263 -0.341 10 0 BBAEMN COC(=O)CN1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173676534 536471185 /nfs/dbraw/zinc/47/11/85/536471185.db2.gz LUOWMWNBBUCPAU-QMMMGPOBSA-N 0 1 240.263 -0.341 10 0 BBAEMN COC(=O)CN1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173676544 536471410 /nfs/dbraw/zinc/47/14/10/536471410.db2.gz LUOWMWNBBUCPAU-MRVPVSSYSA-N 0 1 240.263 -0.341 10 0 BBAEMN CN(C)CC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000173978353 134277214 /nfs/dbraw/zinc/27/72/14/134277214.db2.gz CMUDMQDJSCTTEJ-NSHDSACASA-N 0 1 241.335 -0.519 10 0 BBAEMN CN(C)CC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000173978420 134277147 /nfs/dbraw/zinc/27/71/47/134277147.db2.gz CMUDMQDJSCTTEJ-LLVKDONJSA-N 0 1 241.335 -0.519 10 0 BBAEMN CC[C@H](O)CN1CCN(CCOCCO)CC1 ZINC000174080174 384301020 /nfs/dbraw/zinc/30/10/20/384301020.db2.gz WEGSWUKHPCPHFP-LBPRGKRZSA-N 0 1 246.351 -0.616 10 0 BBAEMN CC[C@@H](O)CN1CCN(CCOCCO)CC1 ZINC000174080189 384300766 /nfs/dbraw/zinc/30/07/66/384300766.db2.gz WEGSWUKHPCPHFP-GFCCVEGCSA-N 0 1 246.351 -0.616 10 0 BBAEMN CNC(=O)CN1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000175588717 384457936 /nfs/dbraw/zinc/45/79/36/384457936.db2.gz GDDPVVXXIWTKTP-MNOVXSKESA-N 0 1 241.335 -0.615 10 0 BBAEMN CNC(=O)CN1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000175588735 384457569 /nfs/dbraw/zinc/45/75/69/384457569.db2.gz GDDPVVXXIWTKTP-QWRGUYRKSA-N 0 1 241.335 -0.615 10 0 BBAEMN OC[C@@H](O)CSCCCN1CCOCC1 ZINC000177407292 134297884 /nfs/dbraw/zinc/29/78/84/134297884.db2.gz UJCGTRCQRRRBQF-SNVBAGLBSA-N 0 1 235.349 -0.205 10 0 BBAEMN OC[C@H](O)CSCCCN1CCOCC1 ZINC000177407305 134297592 /nfs/dbraw/zinc/29/75/92/134297592.db2.gz UJCGTRCQRRRBQF-JTQLQIEISA-N 0 1 235.349 -0.205 10 0 BBAEMN COC(=O)[C@@H]1CCCN([C@@H]2CCNC2=O)C1 ZINC000178196859 398278853 /nfs/dbraw/zinc/27/88/53/398278853.db2.gz ITAUUWPWTYSNSZ-RKDXNWHRSA-N 0 1 226.276 -0.240 10 0 BBAEMN CNC(=O)[C@H](NC(=O)c1cnn[nH]1)C(C)C ZINC000178728228 134311069 /nfs/dbraw/zinc/31/10/69/134311069.db2.gz KXDUHHNWFBMOSE-SSDOTTSWSA-N 0 1 225.252 -0.695 10 0 BBAEMN CCN(CC)C(=O)CN1C[C@H](O)C[C@@H]1CO ZINC000179174676 134317856 /nfs/dbraw/zinc/31/78/56/134317856.db2.gz IURIYLKKVLDGSZ-NXEZZACHSA-N 0 1 230.308 -0.718 10 0 BBAEMN CCN(CC)C(=O)CN1C[C@@H](O)C[C@@H]1CO ZINC000179174689 535435219 /nfs/dbraw/zinc/43/52/19/535435219.db2.gz IURIYLKKVLDGSZ-ZJUUUORDSA-N 0 1 230.308 -0.718 10 0 BBAEMN CCC[C@@H](C(=O)NN1CC(=O)NC1=O)N(C)C ZINC000179270861 169344719 /nfs/dbraw/zinc/34/47/19/169344719.db2.gz KVXDRMZIGYGJMA-ZETCQYMHSA-N 0 1 242.279 -0.700 10 0 BBAEMN CCC[C@H](C(=O)NN1CC(=O)NC1=O)N(C)C ZINC000179270869 397852379 /nfs/dbraw/zinc/85/23/79/397852379.db2.gz KVXDRMZIGYGJMA-SSDOTTSWSA-N 0 1 242.279 -0.700 10 0 BBAEMN CCC[C@@H](C(=O)N[C@H](C)C(N)=O)N(C)C ZINC000179288137 386632021 /nfs/dbraw/zinc/63/20/21/386632021.db2.gz UCKJXICSWPZGSX-SFYZADRCSA-N 0 1 215.297 -0.293 10 0 BBAEMN CCC[C@H](C(=O)N[C@H](C)C(N)=O)N(C)C ZINC000179288148 386632421 /nfs/dbraw/zinc/63/24/21/386632421.db2.gz UCKJXICSWPZGSX-HTQZYQBOSA-N 0 1 215.297 -0.293 10 0 BBAEMN CCC[C@@H](C(=O)N1CCNC(=O)C1)N(C)C ZINC000179295677 386635218 /nfs/dbraw/zinc/63/52/18/386635218.db2.gz DNXFTXYCYKOQHU-VIFPVBQESA-N 0 1 227.308 -0.325 10 0 BBAEMN CCC[C@H](C(=O)N1CCNC(=O)C1)N(C)C ZINC000179295690 386634643 /nfs/dbraw/zinc/63/46/43/386634643.db2.gz DNXFTXYCYKOQHU-SECBINFHSA-N 0 1 227.308 -0.325 10 0 BBAEMN CNC(=O)[C@H](NCC(=O)NCC1CC1)C(C)C ZINC000183660812 538967538 /nfs/dbraw/zinc/96/75/38/538967538.db2.gz ZNCWNENRMNVVIK-LLVKDONJSA-N 0 1 241.335 -0.127 10 0 BBAEMN CNC(=O)[C@H](NCC(=O)N(C)C1CC1)C(C)C ZINC000183660930 538967496 /nfs/dbraw/zinc/96/74/96/538967496.db2.gz REBBZKJFACEMCY-LLVKDONJSA-N 0 1 241.335 -0.033 10 0 BBAEMN CC(C)N1CC[C@H](N2C[C@H](O)C[C@@H]2CO)C1=O ZINC000184724598 134368786 /nfs/dbraw/zinc/36/87/86/134368786.db2.gz BEJHCODJICNWJI-MXWKQRLJSA-N 0 1 242.319 -0.577 10 0 BBAEMN CCCNC(=O)[C@H](C)N1C[C@H](O)C[C@@H]1CO ZINC000184725465 134369048 /nfs/dbraw/zinc/36/90/48/134369048.db2.gz NOGHRYZHFNCASL-IVZWLZJFSA-N 0 1 230.308 -0.671 10 0 BBAEMN CC[C@H](C)NC(=O)[C@H](C)N1C[C@H](O)C[C@@H]1CO ZINC000184729976 536164808 /nfs/dbraw/zinc/16/48/08/536164808.db2.gz IVQMMFMYVCPGCZ-UKKRHICBSA-N 0 1 244.335 -0.283 10 0 BBAEMN CCCCNC(=O)[C@H](C)N1C[C@H](O)C[C@@H]1CO ZINC000184733092 134365842 /nfs/dbraw/zinc/36/58/42/134365842.db2.gz YCFBSTSKEBVKHZ-HBNTYKKESA-N 0 1 244.335 -0.281 10 0 BBAEMN C[C@H](C(=O)NC(C)(C)C)N1C[C@H](O)C[C@@H]1CO ZINC000184733763 347176581 /nfs/dbraw/zinc/17/65/81/347176581.db2.gz WKBALMYXNMBUQC-OPRDCNLKSA-N 0 1 244.335 -0.283 10 0 BBAEMN CC(C)N(C)C(=O)[C@H](C)N1C[C@H](O)C[C@@H]1CO ZINC000184735565 534989531 /nfs/dbraw/zinc/98/95/31/534989531.db2.gz GAGUSYVHFNAHQF-HBNTYKKESA-N 0 1 244.335 -0.331 10 0 BBAEMN CCN(CC)C(=O)[C@H](C)N1C[C@H](O)C[C@@H]1CO ZINC000184740058 134366391 /nfs/dbraw/zinc/36/63/91/134366391.db2.gz ZKLRDKQYVRSBMT-HBNTYKKESA-N 0 1 244.335 -0.329 10 0 BBAEMN CC(C)CNC(=O)[C@H](C)N1C[C@H](O)C[C@@H]1CO ZINC000184743495 134366302 /nfs/dbraw/zinc/36/63/02/134366302.db2.gz QECIHEAYWAVLRI-HBNTYKKESA-N 0 1 244.335 -0.425 10 0 BBAEMN CN(C(=O)CN1C[C@H](O)C[C@@H]1CO)C1CC1 ZINC000185145588 535992596 /nfs/dbraw/zinc/99/25/96/535992596.db2.gz XOXJXPPAKCDKSF-NXEZZACHSA-N 0 1 228.292 -0.965 10 0 BBAEMN CN(C(=O)CN1C[C@@H](O)C[C@@H]1CO)C1CC1 ZINC000185145604 535990776 /nfs/dbraw/zinc/99/07/76/535990776.db2.gz XOXJXPPAKCDKSF-ZJUUUORDSA-N 0 1 228.292 -0.965 10 0 BBAEMN C[C@@H]1CN(C(=O)CN2CCCCC2=O)CCN1 ZINC000188447696 176246266 /nfs/dbraw/zinc/24/62/66/176246266.db2.gz JHKDHUYRBRGKPR-SNVBAGLBSA-N 0 1 239.319 -0.181 10 0 BBAEMN CN(C)CC(=O)N1CC(NC(=O)C2CCC2)C1 ZINC000188541743 357559557 /nfs/dbraw/zinc/55/95/57/357559557.db2.gz BJHAQROVECBVLZ-UHFFFAOYSA-N 0 1 239.319 -0.325 10 0 BBAEMN COC(=O)[C@H]1C[C@H]1C(=O)N1CCN[C@H](C)C1 ZINC000189018783 641781300 /nfs/dbraw/zinc/78/13/00/641781300.db2.gz VACBSVCDUKMOGE-HLTSFMKQSA-N 0 1 226.276 -0.384 10 0 BBAEMN COC(=O)[C@H]1C[C@@H]1C(=O)N1CCN[C@H](C)C1 ZINC000189018808 641780240 /nfs/dbraw/zinc/78/02/40/641780240.db2.gz VACBSVCDUKMOGE-VGMNWLOBSA-N 0 1 226.276 -0.384 10 0 BBAEMN CN(C)CC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189041572 357601983 /nfs/dbraw/zinc/60/19/83/357601983.db2.gz YTJUBGKMOJCRCH-UHFFFAOYSA-N 0 1 225.292 -0.715 10 0 BBAEMN CNC(=O)[C@H](NCC(OC)OC)C(C)C ZINC000189164166 641791541 /nfs/dbraw/zinc/79/15/41/641791541.db2.gz ZKTMCKPFFOIZQU-SECBINFHSA-N 0 1 218.297 -0.035 10 0 BBAEMN COC(=O)CCN1CCCNC(=O)[C@H]1C ZINC000189270402 387277223 /nfs/dbraw/zinc/27/72/23/387277223.db2.gz VDQUQPLNZHJRIU-MRVPVSSYSA-N 0 1 214.265 -0.240 10 0 BBAEMN CC(=O)NCCCN1CCCNC(=O)[C@H]1C ZINC000189298772 385144740 /nfs/dbraw/zinc/14/47/40/385144740.db2.gz QDZPMCBFSAYVJG-SECBINFHSA-N 0 1 227.308 -0.277 10 0 BBAEMN C[C@@H]1C(=O)NCCCN1CCCCO ZINC000189309056 357630979 /nfs/dbraw/zinc/63/09/79/357630979.db2.gz LZRIJNINZCAJJA-SECBINFHSA-N 0 1 200.282 -0.031 10 0 BBAEMN CC[C@@H](O)C[N@H+]1CCCNC(=O)[C@H]1C ZINC000189319451 357631401 /nfs/dbraw/zinc/63/14/01/357631401.db2.gz YLUXELCRNDYPHF-RKDXNWHRSA-N 0 1 200.282 -0.032 10 0 BBAEMN COC[C@H](O)CN1CCCNC(=O)[C@H]1C ZINC000189335218 357632800 /nfs/dbraw/zinc/63/28/00/357632800.db2.gz SUNHNLQLXVGSEY-RKDXNWHRSA-N 0 1 216.281 -0.796 10 0 BBAEMN C[C@@H]1C(=O)NCCCN1CCC1OCCO1 ZINC000189343843 357633777 /nfs/dbraw/zinc/63/37/77/357633777.db2.gz XJPHTPNFKHDZSD-SECBINFHSA-N 0 1 228.292 -0.040 10 0 BBAEMN CCC[C@@H](C(=O)NNC(=O)C(C)(C)O)N(C)C ZINC000190064487 641830745 /nfs/dbraw/zinc/83/07/45/641830745.db2.gz BDMXAHZZTZZBJD-QMMMGPOBSA-N 0 1 245.323 -0.365 10 0 BBAEMN CCC[C@H](C(=O)NNC(=O)C(C)(C)O)N(C)C ZINC000190064498 641831300 /nfs/dbraw/zinc/83/13/00/641831300.db2.gz BDMXAHZZTZZBJD-MRVPVSSYSA-N 0 1 245.323 -0.365 10 0 BBAEMN COCCN1CCCN(CC(C)(C)O)CC1=O ZINC000190761266 357730988 /nfs/dbraw/zinc/73/09/88/357730988.db2.gz YGSJJTVCFIHTTM-UHFFFAOYSA-N 0 1 244.335 -0.062 10 0 BBAEMN CCS(=O)(=O)CCN1C[C@@H](C)[C@H](CO)C1 ZINC000190881400 641893622 /nfs/dbraw/zinc/89/36/22/641893622.db2.gz VDUZDOFBFPEJJR-ZJUUUORDSA-N 0 1 235.349 -0.019 10 0 BBAEMN CCN(CC(N)=O)C[C@H](O)COC(C)(C)C ZINC000191723521 357792042 /nfs/dbraw/zinc/79/20/42/357792042.db2.gz GYFKBMFAOPKFRK-VIFPVBQESA-N 0 1 232.324 -0.030 10 0 BBAEMN CCN(CC(N)=O)C[C@@H](O)COC(C)(C)C ZINC000191723535 357791322 /nfs/dbraw/zinc/79/13/22/357791322.db2.gz GYFKBMFAOPKFRK-SECBINFHSA-N 0 1 232.324 -0.030 10 0 BBAEMN CC(C)(O)C[N@H+]1CCC[C@]2(C1)NC(=O)NC2=O ZINC000192640739 388681168 /nfs/dbraw/zinc/68/11/68/388681168.db2.gz QLHSTCLQCJPSFO-LLVKDONJSA-N 0 1 241.291 -0.569 10 0 BBAEMN CC(C)(O)C[N@H+]1CCC[C@@]2(C1)NC(=O)NC2=O ZINC000192640755 388681235 /nfs/dbraw/zinc/68/12/35/388681235.db2.gz QLHSTCLQCJPSFO-NSHDSACASA-N 0 1 241.291 -0.569 10 0 BBAEMN CCCCOC[C@H](O)CN1CC(C(=O)NC)C1 ZINC000193394058 388703539 /nfs/dbraw/zinc/70/35/39/388703539.db2.gz FTZXGCSQPLHOHP-LLVKDONJSA-N 0 1 244.335 -0.158 10 0 BBAEMN CCCCOC[C@@H](O)CN1CC(C(=O)NC)C1 ZINC000193394079 259394003 /nfs/dbraw/zinc/39/40/03/259394003.db2.gz FTZXGCSQPLHOHP-NSHDSACASA-N 0 1 244.335 -0.158 10 0 BBAEMN CC(=O)N[C@@H]1CCCN(C(=O)CN(C)C)C1 ZINC000193556029 388375236 /nfs/dbraw/zinc/37/52/36/388375236.db2.gz ZQKGHTCNAQOLKH-SNVBAGLBSA-N 0 1 227.308 -0.325 10 0 BBAEMN CC(=O)N[C@H]1CCCN(C(=O)CN(C)C)C1 ZINC000193556047 388375380 /nfs/dbraw/zinc/37/53/80/388375380.db2.gz ZQKGHTCNAQOLKH-JTQLQIEISA-N 0 1 227.308 -0.325 10 0 BBAEMN CC(C)N1CCN(C(=O)[C@@H](C)NC(N)=O)CC1 ZINC000194325538 388729427 /nfs/dbraw/zinc/72/94/27/388729427.db2.gz VIYTYZMEOWQPKI-SECBINFHSA-N 0 1 242.323 -0.404 10 0 BBAEMN CCCCOC[C@H](O)CN1CCNC(=O)CC1 ZINC000195175621 387909161 /nfs/dbraw/zinc/90/91/61/387909161.db2.gz BYXYJAQEMAIOCJ-LLVKDONJSA-N 0 1 244.335 -0.014 10 0 BBAEMN CCCCOC[C@H](O)C[N@H+]1CCNC(=O)CC1 ZINC000195175621 387909156 /nfs/dbraw/zinc/90/91/56/387909156.db2.gz BYXYJAQEMAIOCJ-LLVKDONJSA-N 0 1 244.335 -0.014 10 0 BBAEMN CCCCOC[C@@H](O)CN1CCNC(=O)CC1 ZINC000195175635 387907275 /nfs/dbraw/zinc/90/72/75/387907275.db2.gz BYXYJAQEMAIOCJ-NSHDSACASA-N 0 1 244.335 -0.014 10 0 BBAEMN CCCCOC[C@@H](O)C[N@H+]1CCNC(=O)CC1 ZINC000195175635 387907269 /nfs/dbraw/zinc/90/72/69/387907269.db2.gz BYXYJAQEMAIOCJ-NSHDSACASA-N 0 1 244.335 -0.014 10 0 BBAEMN CCCCOC[C@H](O)CN(CC)CC(N)=O ZINC000195243261 388150434 /nfs/dbraw/zinc/15/04/34/388150434.db2.gz SUONXFRCZXETKQ-SNVBAGLBSA-N 0 1 232.324 -0.029 10 0 BBAEMN CCCCOC[C@@H](O)CN(CC)CC(N)=O ZINC000195243274 388150233 /nfs/dbraw/zinc/15/02/33/388150233.db2.gz SUONXFRCZXETKQ-JTQLQIEISA-N 0 1 232.324 -0.029 10 0 BBAEMN CCC(CC)C1(O)C(=O)NC(=O)NC1=O ZINC000199176298 168342646 /nfs/dbraw/zinc/34/26/46/168342646.db2.gz FDEWBTUWUYHQSI-UHFFFAOYSA-N 0 1 214.221 -0.480 10 0 BBAEMN N[C@@H](CO)C(=O)N1CCc2ccccc21 ZINC000199329170 644473222 /nfs/dbraw/zinc/47/32/22/644473222.db2.gz MVYUSAKNBLKHPH-VIFPVBQESA-N 0 1 206.245 -0.105 10 0 BBAEMN O=C1NC[C@H](CN2CCC[C@@H](O)C2)O1 ZINC000201784744 582536752 /nfs/dbraw/zinc/53/67/52/582536752.db2.gz IOBCHKADYAQONY-HTQZYQBOSA-N 0 1 200.238 -0.449 10 0 BBAEMN O=C1NC[C@H](CN2CCC[C@H](O)C2)O1 ZINC000201786403 384444559 /nfs/dbraw/zinc/44/45/59/384444559.db2.gz IOBCHKADYAQONY-JGVFFNPUSA-N 0 1 200.238 -0.449 10 0 BBAEMN CN1CC[NH+](CCCS(=O)[O-])CC1 ZINC000204058843 538730031 /nfs/dbraw/zinc/73/00/31/538730031.db2.gz GDDZIGGYWNWVGX-UHFFFAOYSA-N 0 1 206.311 -0.154 10 0 BBAEMN On1nnc2cc(CCc3nn[nH]n3)ccc21 ZINC000205560903 343633085 /nfs/dbraw/zinc/63/30/85/343633085.db2.gz ILSPBLDTHMAASO-UHFFFAOYSA-N 0 1 231.219 -0.033 10 0 BBAEMN O=c1cnn(Cc2ccccn2)c(=O)[nH]1 ZINC000206114940 183008119 /nfs/dbraw/zinc/00/81/19/183008119.db2.gz AJAAFXMRSVXARO-UHFFFAOYSA-N 0 1 204.189 -0.625 10 0 BBAEMN CC1(C)S[C@@H](CNC=O)[NH2+][C@@H]1C(=O)[O-] ZINC000207034610 187256688 /nfs/dbraw/zinc/25/66/88/187256688.db2.gz LYSIXRYOJDFWOX-NTSWFWBYSA-N 0 1 218.278 -0.373 10 0 BBAEMN C[C@@H]1[C@H]2NC(=O)N[C@@H]2C[N@H+]1CCCC(=O)[O-] ZINC000211853447 385698854 /nfs/dbraw/zinc/69/88/54/385698854.db2.gz ZQQLZLRUJJTSPW-ZXFLCMHBSA-N 0 1 227.264 -0.395 10 0 BBAEMN C[C@H]1[C@H]2NC(=O)N[C@@H]2C[N@H+]1CCCC(=O)[O-] ZINC000211853514 385698368 /nfs/dbraw/zinc/69/83/68/385698368.db2.gz ZQQLZLRUJJTSPW-LKEWCRSYSA-N 0 1 227.264 -0.395 10 0 BBAEMN C[C@@H]1[C@@H]2NC(=O)N[C@@H]2C[N@H+]1CCCC(=O)[O-] ZINC000211853575 385698333 /nfs/dbraw/zinc/69/83/33/385698333.db2.gz ZQQLZLRUJJTSPW-BHNWBGBOSA-N 0 1 227.264 -0.395 10 0 BBAEMN C[C@H]1[C@@H]2NC(=O)N[C@@H]2C[N@H+]1CCCC(=O)[O-] ZINC000211853656 385698311 /nfs/dbraw/zinc/69/83/11/385698311.db2.gz ZQQLZLRUJJTSPW-OOZYFLPDSA-N 0 1 227.264 -0.395 10 0 BBAEMN Cc1nccnc1N(C)CC(=O)N1CCNCC1 ZINC000214463357 349722832 /nfs/dbraw/zinc/72/28/32/349722832.db2.gz ASGXISPCCOELOH-UHFFFAOYSA-N 0 1 249.318 -0.347 10 0 BBAEMN C[NH+]1CCN(CC(F)(F)C(=O)[O-])CC1 ZINC000214881944 537956744 /nfs/dbraw/zinc/95/67/44/537956744.db2.gz QAHITCCPIGOVEZ-UHFFFAOYSA-N 0 1 208.208 -0.046 10 0 BBAEMN CN1CCN(n2c(N)n[nH]c2=S)CC1 ZINC000215155621 369118934 /nfs/dbraw/zinc/11/89/34/369118934.db2.gz MQDMFTPEQHYXCH-UHFFFAOYSA-N 0 1 214.298 -0.594 10 0 BBAEMN Nc1n[nH]c(=S)n1N1CCOCC1 ZINC000215155690 369118926 /nfs/dbraw/zinc/11/89/26/369118926.db2.gz RKYFGLLKIJPMRM-UHFFFAOYSA-N 0 1 201.255 -0.509 10 0 BBAEMN CN1CCN(n2c(=O)[nH][nH]c2=S)CC1 ZINC000215198668 369308069 /nfs/dbraw/zinc/30/80/69/369308069.db2.gz DVIUVMGDJWVQAK-UHFFFAOYSA-N 0 1 215.282 -0.883 10 0 BBAEMN O=c1[nH][nH]c(=S)n1N1CCOCC1 ZINC000215198737 369308759 /nfs/dbraw/zinc/30/87/59/369308759.db2.gz NIHPUIROHGUOTJ-UHFFFAOYSA-N 0 1 202.239 -0.798 10 0 BBAEMN C[C@@H]1CN(C(=O)/C=C\C(=O)[O-])CC[N@H+]1C ZINC000215230443 353117159 /nfs/dbraw/zinc/11/71/59/353117159.db2.gz BHZGYBMNRYEBNJ-TUUFMJSCSA-N 0 1 212.249 -0.210 10 0 BBAEMN C[C@H]1CN(C(=O)/C=C\C(=O)[O-])CC[N@H+]1C ZINC000215230491 370090133 /nfs/dbraw/zinc/09/01/33/370090133.db2.gz BHZGYBMNRYEBNJ-VEMNSZJBSA-N 0 1 212.249 -0.210 10 0 BBAEMN C[C@@H](CO)NC(=O)[C@@H]1CSCCN1 ZINC000215348282 349874588 /nfs/dbraw/zinc/87/45/88/349874588.db2.gz HFTBLVAMNXXGCZ-BQBZGAKWSA-N 0 1 204.295 -0.812 10 0 BBAEMN C[C@H](CO)NC(=O)[C@@H]1CSCCN1 ZINC000215348322 370631049 /nfs/dbraw/zinc/63/10/49/370631049.db2.gz HFTBLVAMNXXGCZ-RQJHMYQMSA-N 0 1 204.295 -0.812 10 0 BBAEMN C[C@@H](CO)NC(=O)[C@H]1CSCCN1 ZINC000215348362 370630832 /nfs/dbraw/zinc/63/08/32/370630832.db2.gz HFTBLVAMNXXGCZ-NKWVEPMBSA-N 0 1 204.295 -0.812 10 0 BBAEMN C[C@H](CO)NC(=O)[C@H]1CSCCN1 ZINC000215348410 370631025 /nfs/dbraw/zinc/63/10/25/370631025.db2.gz HFTBLVAMNXXGCZ-RNFRBKRXSA-N 0 1 204.295 -0.812 10 0 BBAEMN CS(=O)(=O)c1nccc(C2(N)CC2)n1 ZINC000215673758 349907375 /nfs/dbraw/zinc/90/73/75/349907375.db2.gz SESYKGKWBPAYLV-UHFFFAOYSA-N 0 1 213.262 -0.172 10 0 BBAEMN CCOC(=O)CN[P@](=O)([O-])CC[NH3+] ZINC000215753023 170227199 /nfs/dbraw/zinc/22/71/99/170227199.db2.gz SBMHXXHERZVYNC-UHFFFAOYSA-N 0 1 210.170 -0.717 10 0 BBAEMN CC[C@H]1C(=O)Nc2[nH]c(O)c(C)c2C1=O ZINC000215914389 385852505 /nfs/dbraw/zinc/85/25/05/385852505.db2.gz DOOYPMDYFWMLAR-PBXRRBTRSA-N 0 1 208.217 -0.098 10 0 BBAEMN CC[C@H]1C(=O)Nc2[nH]c(O)c(C)c2C1=O ZINC000215914439 385852202 /nfs/dbraw/zinc/85/22/02/385852202.db2.gz DOOYPMDYFWMLAR-HSUXUTPPSA-N 0 1 208.217 -0.098 10 0 BBAEMN O=C([O-])[C@@H]1C[N@H+](C2CSC2)CCO1 ZINC000216074208 371693087 /nfs/dbraw/zinc/69/30/87/371693087.db2.gz VEPHKYVVLSCLNM-ZETCQYMHSA-N 0 1 203.263 -0.113 10 0 BBAEMN O=C([O-])[C@@H]1C[N@@H+](C2CSC2)CCO1 ZINC000216074208 371693081 /nfs/dbraw/zinc/69/30/81/371693081.db2.gz VEPHKYVVLSCLNM-ZETCQYMHSA-N 0 1 203.263 -0.113 10 0 BBAEMN O=C([O-])[C@H]1C[N@H+](C2CSC2)CCO1 ZINC000216074250 355805252 /nfs/dbraw/zinc/80/52/52/355805252.db2.gz VEPHKYVVLSCLNM-SSDOTTSWSA-N 0 1 203.263 -0.113 10 0 BBAEMN O=C([O-])[C@H]1C[N@@H+](C2CSC2)CCO1 ZINC000216074250 355805247 /nfs/dbraw/zinc/80/52/47/355805247.db2.gz VEPHKYVVLSCLNM-SSDOTTSWSA-N 0 1 203.263 -0.113 10 0 BBAEMN O=C([O-])[C@@H]1C[N@H+](C2COC2)CCS1 ZINC000216074327 371691258 /nfs/dbraw/zinc/69/12/58/371691258.db2.gz PCCITEAUTGJSRT-ZETCQYMHSA-N 0 1 203.263 -0.113 10 0 BBAEMN O=C([O-])[C@@H]1C[N@@H+](C2COC2)CCS1 ZINC000216074327 371691252 /nfs/dbraw/zinc/69/12/52/371691252.db2.gz PCCITEAUTGJSRT-ZETCQYMHSA-N 0 1 203.263 -0.113 10 0 BBAEMN O=C([O-])[C@H]1C[N@H+](C2COC2)CCS1 ZINC000216074372 371691350 /nfs/dbraw/zinc/69/13/50/371691350.db2.gz PCCITEAUTGJSRT-SSDOTTSWSA-N 0 1 203.263 -0.113 10 0 BBAEMN O=C([O-])[C@H]1C[N@@H+](C2COC2)CCS1 ZINC000216074372 371691346 /nfs/dbraw/zinc/69/13/46/371691346.db2.gz PCCITEAUTGJSRT-SSDOTTSWSA-N 0 1 203.263 -0.113 10 0 BBAEMN C[C@@H](CN1CCNC(=O)[C@@H]1C)C(N)=S ZINC000216393036 371752747 /nfs/dbraw/zinc/75/27/47/371752747.db2.gz ZBPPLLTVPLNHCQ-BQBZGAKWSA-N 0 1 215.322 -0.271 10 0 BBAEMN C[C@H](CC(N)=S)N1CCNC(=O)[C@@H]1C ZINC000216393244 346861949 /nfs/dbraw/zinc/86/19/49/346861949.db2.gz CJCMNXFBKNVLNC-RQJHMYQMSA-N 0 1 215.322 -0.129 10 0 BBAEMN C[C@H](CC(=O)[O-])[N@H+]1CCNC(=O)[C@@H]1C ZINC000216396102 371751841 /nfs/dbraw/zinc/75/18/41/371751841.db2.gz ZYWOPKICENIVSI-RQJHMYQMSA-N 0 1 200.238 -0.330 10 0 BBAEMN C[C@@H](C[N@H+]1CCNC(=O)[C@@H]1C)C(=O)[O-] ZINC000216396278 371752645 /nfs/dbraw/zinc/75/26/45/371752645.db2.gz TVKWTLOZVYWZBU-BQBZGAKWSA-N 0 1 200.238 -0.473 10 0 BBAEMN CNCC(=O)c1c(Br)nnn1C ZINC000216865842 343919444 /nfs/dbraw/zinc/91/94/44/343919444.db2.gz FAEFBOFKOVHBRZ-UHFFFAOYSA-N 0 1 233.069 -0.020 10 0 BBAEMN NC(=O)[C@@H](N)CN1C(=O)c2ccccc2C1=O ZINC000217020555 344439849 /nfs/dbraw/zinc/43/98/49/344439849.db2.gz NAXDYASGUQHSIF-QMMMGPOBSA-N 0 1 233.227 -0.905 10 0 BBAEMN NC(=O)[C@H](N)CN1C(=O)c2ccccc2C1=O ZINC000217020597 371869818 /nfs/dbraw/zinc/86/98/18/371869818.db2.gz NAXDYASGUQHSIF-MRVPVSSYSA-N 0 1 233.227 -0.905 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@@H](N)C(=O)[O-])CCCO1 ZINC000217593868 371984654 /nfs/dbraw/zinc/98/46/54/371984654.db2.gz MCLVTDIEIQSWBH-HTQZYQBOSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@@H]1C[N@H+](C[C@@H](N)C(=O)[O-])CCCO1 ZINC000217593868 371984650 /nfs/dbraw/zinc/98/46/50/371984650.db2.gz MCLVTDIEIQSWBH-HTQZYQBOSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@H]1C[N@@H+](C[C@@H](N)C(=O)[O-])CCCO1 ZINC000217593957 350064578 /nfs/dbraw/zinc/06/45/78/350064578.db2.gz MCLVTDIEIQSWBH-JGVFFNPUSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@H]1C[N@H+](C[C@@H](N)C(=O)[O-])CCCO1 ZINC000217593957 350064575 /nfs/dbraw/zinc/06/45/75/350064575.db2.gz MCLVTDIEIQSWBH-JGVFFNPUSA-N 0 1 202.254 -0.491 10 0 BBAEMN O[C@@H]1CCOC[C@H]1[N@H+]1CCCOCC1 ZINC000217603750 357263104 /nfs/dbraw/zinc/26/31/04/357263104.db2.gz FJYJDWQYFVACNU-NXEZZACHSA-N 0 1 201.266 -0.142 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@@](C)(N)C(=O)[O-])CCCO1 ZINC000217614446 398322098 /nfs/dbraw/zinc/32/20/98/398322098.db2.gz KCCVCNKIYMGICI-PSASIEDQSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@@H]1C[N@H+](C[C@@](C)(N)C(=O)[O-])CCCO1 ZINC000217614446 398322095 /nfs/dbraw/zinc/32/20/95/398322095.db2.gz KCCVCNKIYMGICI-PSASIEDQSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@H]1C[N@@H+](C[C@@](C)(N)C(=O)[O-])CCCO1 ZINC000217614524 350065219 /nfs/dbraw/zinc/06/52/19/350065219.db2.gz KCCVCNKIYMGICI-WCBMZHEXSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@H]1C[N@H+](C[C@@](C)(N)C(=O)[O-])CCCO1 ZINC000217614524 350065216 /nfs/dbraw/zinc/06/52/16/350065216.db2.gz KCCVCNKIYMGICI-WCBMZHEXSA-N 0 1 216.281 -0.101 10 0 BBAEMN CCO[C@@H]1C=C[C@H](OC)[C@@H]1NCC(N)=O ZINC000217740725 385890604 /nfs/dbraw/zinc/89/06/04/385890604.db2.gz UNUUDPOTFSTGJW-XKSSXDPKSA-N 0 1 214.265 -0.580 10 0 BBAEMN CCO[C@H]1C=C[C@H](OC)[C@@H]1NCC(N)=O ZINC000217740809 385890547 /nfs/dbraw/zinc/89/05/47/385890547.db2.gz UNUUDPOTFSTGJW-NRPADANISA-N 0 1 214.265 -0.580 10 0 BBAEMN CNC(=O)[C@@H](C)[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000218291274 351485466 /nfs/dbraw/zinc/48/54/66/351485466.db2.gz AAWHFUHMNXISLW-RNFRBKRXSA-N 0 1 200.238 -0.473 10 0 BBAEMN CNC(=O)[C@H](C)[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000218291333 351485443 /nfs/dbraw/zinc/48/54/43/351485443.db2.gz AAWHFUHMNXISLW-NKWVEPMBSA-N 0 1 200.238 -0.473 10 0 BBAEMN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@@H](C)N1C ZINC000219281641 350119461 /nfs/dbraw/zinc/11/94/61/350119461.db2.gz KEFJXFVJIRUBRT-BBBLOLIVSA-N 0 1 239.319 -0.327 10 0 BBAEMN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@H](C)N1C ZINC000219281681 350119773 /nfs/dbraw/zinc/11/97/73/350119773.db2.gz KEFJXFVJIRUBRT-AEJSXWLSSA-N 0 1 239.319 -0.327 10 0 BBAEMN COC(=O)Cc1cc(N2CC(O)C2)ccn1 ZINC000219532154 345859052 /nfs/dbraw/zinc/85/90/52/345859052.db2.gz QNAJJWDKBDJGPT-UHFFFAOYSA-N 0 1 222.244 -0.022 10 0 BBAEMN CC[N@@H+](CCNC(=O)[C@@H]([NH3+])COC)C1CC1 ZINC000219926959 350149820 /nfs/dbraw/zinc/14/98/20/350149820.db2.gz SNVNTKHZBHAYKR-JTQLQIEISA-N 0 1 229.324 -0.439 10 0 BBAEMN CC[N@@H+](CCNC(=O)[C@H]([NH3+])COC)C1CC1 ZINC000219926993 350149586 /nfs/dbraw/zinc/14/95/86/350149586.db2.gz SNVNTKHZBHAYKR-SNVBAGLBSA-N 0 1 229.324 -0.439 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H](C)[N@H+](C)C1CC1 ZINC000219978419 350153702 /nfs/dbraw/zinc/15/37/02/350153702.db2.gz YNSGHGOYINYJBE-SCZZXKLOSA-N 0 1 229.324 -0.441 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@H](C)[N@H+](C)C1CC1 ZINC000219978508 350153667 /nfs/dbraw/zinc/15/36/67/350153667.db2.gz YNSGHGOYINYJBE-WCBMZHEXSA-N 0 1 229.324 -0.441 10 0 BBAEMN COC[C@H](N)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000220145087 592282955 /nfs/dbraw/zinc/28/29/55/592282955.db2.gz FDENZBLOXOGDAS-CIUDSAMLSA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000220149771 592282586 /nfs/dbraw/zinc/28/25/86/592282586.db2.gz PQWPDAQMGKYOQO-CIUDSAMLSA-N 0 1 216.281 -0.356 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000220149831 592279692 /nfs/dbraw/zinc/27/96/92/592279692.db2.gz PQWPDAQMGKYOQO-VGMNWLOBSA-N 0 1 216.281 -0.356 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000220151775 412074470 /nfs/dbraw/zinc/07/44/70/412074470.db2.gz QMPHQAOHJRWAKV-HLTSFMKQSA-N 0 1 216.281 -0.620 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000220151900 412074015 /nfs/dbraw/zinc/07/40/15/412074015.db2.gz QMPHQAOHJRWAKV-YIZRAAEISA-N 0 1 216.281 -0.620 10 0 BBAEMN CC[N@H+]1CCC[C@@H](NC(=O)[C@@H](N)COC)C1 ZINC000220167014 353824283 /nfs/dbraw/zinc/82/42/83/353824283.db2.gz RHRZVTISHBQTPO-ZJUUUORDSA-N 0 1 229.324 -0.439 10 0 BBAEMN CC[N@H+]1CCC[C@H](NC(=O)[C@@H](N)COC)C1 ZINC000220167077 353824196 /nfs/dbraw/zinc/82/41/96/353824196.db2.gz RHRZVTISHBQTPO-UWVGGRQHSA-N 0 1 229.324 -0.439 10 0 BBAEMN Cc1ccc(CNC(=O)[C@@H](N)CO)cc1 ZINC000220316347 634261329 /nfs/dbraw/zinc/26/13/29/634261329.db2.gz AUKCEBNCACIGHJ-JTQLQIEISA-N 0 1 208.261 -0.069 10 0 BBAEMN CN(Cc1ccccc1)C(=O)[C@@H](N)CO ZINC000220316793 634261346 /nfs/dbraw/zinc/26/13/46/634261346.db2.gz ODPWDYPWEZHUFH-JTQLQIEISA-N 0 1 208.261 -0.035 10 0 BBAEMN CCOC1CC(N[C@@H]2CS(=O)(=O)C[C@H]2O)C1 ZINC000220429980 634314277 /nfs/dbraw/zinc/31/42/77/634314277.db2.gz AMPUBDGOEHCAHQ-YDYPAMBWSA-N 0 1 249.332 -0.699 10 0 BBAEMN COC[C@@H](N)C(=O)NC1CCSCC1 ZINC000220759589 388607027 /nfs/dbraw/zinc/60/70/27/388607027.db2.gz FHALTDRRSCFVHD-MRVPVSSYSA-N 0 1 218.322 -0.028 10 0 BBAEMN COC[C@H](N)C(=O)NC1CCSCC1 ZINC000220759661 388607092 /nfs/dbraw/zinc/60/70/92/388607092.db2.gz FHALTDRRSCFVHD-QMMMGPOBSA-N 0 1 218.322 -0.028 10 0 BBAEMN C[C@@H](C(N)=S)N1CCO[C@@H](CO)C1 ZINC000221120296 344681317 /nfs/dbraw/zinc/68/13/17/344681317.db2.gz XITGIKDCLODFIP-NKWVEPMBSA-N 0 1 204.295 -0.646 10 0 BBAEMN C[C@H](C(N)=S)N1CCO[C@@H](CO)C1 ZINC000221120361 344681100 /nfs/dbraw/zinc/68/11/00/344681100.db2.gz XITGIKDCLODFIP-RNFRBKRXSA-N 0 1 204.295 -0.646 10 0 BBAEMN N[C@@H](CO)C(=O)N1CCc2ccccc2C1 ZINC000221439614 632461691 /nfs/dbraw/zinc/46/16/91/632461691.db2.gz PEQTYSUABAXTML-NSHDSACASA-N 0 1 220.272 -0.109 10 0 BBAEMN O[C@]1(CN2CCOCC2)CCCOC1 ZINC000221505521 488187952 /nfs/dbraw/zinc/18/79/52/488187952.db2.gz MSDCJYFTOPGUAI-JTQLQIEISA-N 0 1 201.266 -0.140 10 0 BBAEMN O[C@@]1(CN2CCOCC2)CCCOC1 ZINC000221505569 488038968 /nfs/dbraw/zinc/03/89/68/488038968.db2.gz MSDCJYFTOPGUAI-SNVBAGLBSA-N 0 1 201.266 -0.140 10 0 BBAEMN C[C@H](C(N)=O)[N@H+]1CC[C@@H](C(=O)[O-])[C@@H]1C ZINC000221508607 345603185 /nfs/dbraw/zinc/60/31/85/345603185.db2.gz KSMFSCYSNJFSME-RRKCRQDMSA-N 0 1 200.238 -0.345 10 0 BBAEMN N[C@@H](CO)C(=O)Nc1ccc2c(c1)OCO2 ZINC000221786954 640422416 /nfs/dbraw/zinc/42/24/16/640422416.db2.gz GXNWMFLVSDHNCJ-ZETCQYMHSA-N 0 1 224.216 -0.327 10 0 BBAEMN OC[C@H](O)CN1CCO[C@@H]2CCCC[C@@H]21 ZINC000221992486 640440048 /nfs/dbraw/zinc/44/00/48/640440048.db2.gz PUTKAGIQMPGYTI-OUAUKWLOSA-N 0 1 215.293 -0.017 10 0 BBAEMN C[C@H]([C@H](C)C(=O)[O-])[N@H+]1CCNC(=O)[C@@H]1C ZINC000222028355 349990155 /nfs/dbraw/zinc/99/01/55/349990155.db2.gz KCCDXFDHHPWYKJ-RNJXMRFFSA-N 0 1 214.265 -0.084 10 0 BBAEMN C[C@H](C(=O)[O-])[C@H](C)[N@H+]1CCNC(=O)[C@@H]1C ZINC000222028410 349990404 /nfs/dbraw/zinc/99/04/04/349990404.db2.gz KCCDXFDHHPWYKJ-FXQIFTODSA-N 0 1 214.265 -0.084 10 0 BBAEMN C[C@@H](CO)S(=O)(=O)Nc1cncnc1 ZINC000224005358 357181356 /nfs/dbraw/zinc/18/13/56/357181356.db2.gz NCMJYULDFMNYGH-LURJTMIESA-N 0 1 217.250 -0.401 10 0 BBAEMN C[C@H](CO)S(=O)(=O)Nc1cncnc1 ZINC000224005417 357181483 /nfs/dbraw/zinc/18/14/83/357181483.db2.gz NCMJYULDFMNYGH-ZCFIWIBFSA-N 0 1 217.250 -0.401 10 0 BBAEMN O=C(N[C@@H](CO)CCO)C(F)(F)F ZINC000225175708 345120880 /nfs/dbraw/zinc/12/08/80/345120880.db2.gz SAYRFKOSFJOENY-SCSAIBSYSA-N 0 1 201.144 -0.592 10 0 BBAEMN CN1CCN(C2(CC(=O)[O-])C[NH2+]C2)CC1 ZINC000225719096 371569174 /nfs/dbraw/zinc/56/91/74/371569174.db2.gz UMUXJNVJTUYONX-UHFFFAOYSA-N 0 1 213.281 -0.950 10 0 BBAEMN Cc1c(CN[C@@H]2COC[C@@H]2O)cnn1C ZINC000225803396 490085850 /nfs/dbraw/zinc/08/58/50/490085850.db2.gz RAXHZHZKJUYCNT-ZJUUUORDSA-N 0 1 211.265 -0.422 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@@H](O)CC(C)C ZINC000226121946 711830271 /nfs/dbraw/zinc/83/02/71/711830271.db2.gz QMNVHBZQIUQYTO-DTWKUNHWSA-N 0 1 218.297 -0.517 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H](O)CC(C)C ZINC000226121952 711830111 /nfs/dbraw/zinc/83/01/11/711830111.db2.gz QMNVHBZQIUQYTO-IUCAKERBSA-N 0 1 218.297 -0.517 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@H](O)CC(C)C ZINC000226121956 711830160 /nfs/dbraw/zinc/83/01/60/711830160.db2.gz QMNVHBZQIUQYTO-RKDXNWHRSA-N 0 1 218.297 -0.517 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@H](O)CC(C)C ZINC000226121962 711830142 /nfs/dbraw/zinc/83/01/42/711830142.db2.gz QMNVHBZQIUQYTO-BDAKNGLRSA-N 0 1 218.297 -0.517 10 0 BBAEMN C[C@@H](O)CN1CCO[C@@H](C(N)=S)C1 ZINC000226171020 350405382 /nfs/dbraw/zinc/40/53/82/350405382.db2.gz ZASVYCXMBJENCJ-RNFRBKRXSA-N 0 1 204.295 -0.646 10 0 BBAEMN C[C@H](O)CN1CCO[C@@H](C(N)=S)C1 ZINC000226171030 371619644 /nfs/dbraw/zinc/61/96/44/371619644.db2.gz ZASVYCXMBJENCJ-NKWVEPMBSA-N 0 1 204.295 -0.646 10 0 BBAEMN OC[C@H]1CN([C@@H]2CCCC[C@H]2O)CCO1 ZINC000226250716 487693784 /nfs/dbraw/zinc/69/37/84/487693784.db2.gz GRSCQENAKMRWJL-GMTAPVOTSA-N 0 1 215.293 -0.017 10 0 BBAEMN OC[C@H]1C[N@H+]([C@@H]2CCCC[C@H]2O)CCO1 ZINC000226250716 487693781 /nfs/dbraw/zinc/69/37/81/487693781.db2.gz GRSCQENAKMRWJL-GMTAPVOTSA-N 0 1 215.293 -0.017 10 0 BBAEMN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@@H](C)N1 ZINC000226253166 176255887 /nfs/dbraw/zinc/25/58/87/176255887.db2.gz DPZHVGBNULBYJQ-HLTSFMKQSA-N 0 1 225.292 -0.669 10 0 BBAEMN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@H](C)N1 ZINC000226253174 177222983 /nfs/dbraw/zinc/22/29/83/177222983.db2.gz DPZHVGBNULBYJQ-YIZRAAEISA-N 0 1 225.292 -0.669 10 0 BBAEMN O=S1(=O)C=C[C@@H](N[C@H]2CCC[C@@H]2O)C1 ZINC000226269638 360042484 /nfs/dbraw/zinc/04/24/84/360042484.db2.gz RBCZXOOOEMJRBD-VGMNWLOBSA-N 0 1 217.290 -0.200 10 0 BBAEMN O=S1(=O)C=C[C@@H](N[C@@H]2CCC[C@H]2O)C1 ZINC000226269657 350412572 /nfs/dbraw/zinc/41/25/72/350412572.db2.gz RBCZXOOOEMJRBD-IWSPIJDZSA-N 0 1 217.290 -0.200 10 0 BBAEMN OC[C@H]1CN([C@@H]2CCC[C@H]2O)CCO1 ZINC000226289389 487708771 /nfs/dbraw/zinc/70/87/71/487708771.db2.gz NZCKTNFCZGFULV-OPRDCNLKSA-N 0 1 201.266 -0.407 10 0 BBAEMN CC(C)[C@@H](NC(=O)c1ccc(CN)o1)C(N)=O ZINC000226337297 488084173 /nfs/dbraw/zinc/08/41/73/488084173.db2.gz HHRHPCXMJCSLDM-SECBINFHSA-N 0 1 239.275 -0.022 10 0 BBAEMN CC(C)[C@H](NC(=O)c1ccc(CN)o1)C(N)=O ZINC000226337301 487713822 /nfs/dbraw/zinc/71/38/22/487713822.db2.gz HHRHPCXMJCSLDM-VIFPVBQESA-N 0 1 239.275 -0.022 10 0 BBAEMN C[C@@H]1OCC[C@@H]1[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000226420256 371666153 /nfs/dbraw/zinc/66/61/53/371666153.db2.gz ACSMAKSYSDVTGR-XHNCKOQMSA-N 0 1 215.249 -0.051 10 0 BBAEMN C[C@@H]1OCC[C@H]1[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000226420268 371665959 /nfs/dbraw/zinc/66/59/59/371665959.db2.gz ACSMAKSYSDVTGR-DJLDLDEBSA-N 0 1 215.249 -0.051 10 0 BBAEMN C[N@H+]1CC[C@@]2(C1)N[C@@H](C(=O)[O-])CS2 ZINC000226594912 371703672 /nfs/dbraw/zinc/70/36/72/371703672.db2.gz KFUKQQXSLINWHG-HTRCEHHLSA-N 0 1 202.279 -0.192 10 0 BBAEMN C[N@H+]1CC[C@]2(C1)N[C@@H](C(=O)[O-])CS2 ZINC000226594920 371703041 /nfs/dbraw/zinc/70/30/41/371703041.db2.gz KFUKQQXSLINWHG-SVRRBLITSA-N 0 1 202.279 -0.192 10 0 BBAEMN C[N@H+]1CCC[C@@H](NC(=O)/C=C\C(=O)[O-])C1 ZINC000226707389 371728402 /nfs/dbraw/zinc/72/84/02/371728402.db2.gz LPPYRADXDOYTTR-PULIVWKDSA-N 0 1 212.249 -0.162 10 0 BBAEMN OC[C@H]1CN(C[C@@H]2CCOC2)CCO1 ZINC000226814474 134369781 /nfs/dbraw/zinc/36/97/81/134369781.db2.gz JIWKICFXXVRPLB-VHSXEESVSA-N 0 1 201.266 -0.284 10 0 BBAEMN CNC(=O)[C@@H](C)[N@H+]1CC[C@](C)(C(=O)[O-])C1 ZINC000226915989 371756880 /nfs/dbraw/zinc/75/68/80/371756880.db2.gz RPAMTZSLSJGHOA-XCBNKYQSSA-N 0 1 214.265 -0.083 10 0 BBAEMN CNC(=O)[C@H](C)[N@H+]1CC[C@](C)(C(=O)[O-])C1 ZINC000226915994 371757620 /nfs/dbraw/zinc/75/76/20/371757620.db2.gz RPAMTZSLSJGHOA-XVKPBYJWSA-N 0 1 214.265 -0.083 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@@](C)(O)C(=O)[O-])CCN1C ZINC000227070852 371780946 /nfs/dbraw/zinc/78/09/46/371780946.db2.gz ZMAQPDMMJRKQLX-PSASIEDQSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@H]1C[N@@H+](C[C@@](C)(O)C(=O)[O-])CCN1C ZINC000227070855 371781574 /nfs/dbraw/zinc/78/15/74/371781574.db2.gz ZMAQPDMMJRKQLX-WCBMZHEXSA-N 0 1 216.281 -0.542 10 0 BBAEMN CCC(=O)N(C)[C@H]1CS(=O)(=O)C[C@@H]1NC ZINC000227121072 168212860 /nfs/dbraw/zinc/21/28/60/168212860.db2.gz HPBHOQXGKOWXOA-YUMQZZPRSA-N 0 1 234.321 -0.760 10 0 BBAEMN CNC(=O)[C@@H](C)[N@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000227151416 371791522 /nfs/dbraw/zinc/79/15/22/371791522.db2.gz NLXSXBIQWBIWIV-BWZBUEFSSA-N 0 1 214.265 -0.227 10 0 BBAEMN CNC(=O)[C@H](C)[N@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000227151423 371791026 /nfs/dbraw/zinc/79/10/26/371791026.db2.gz NLXSXBIQWBIWIV-GJMOJQLCSA-N 0 1 214.265 -0.227 10 0 BBAEMN C[C@@H]1OCC[C@@]1(O)CN1CCOCC1 ZINC000227194450 371797244 /nfs/dbraw/zinc/79/72/44/371797244.db2.gz HZRDMUYGASJRTQ-VHSXEESVSA-N 0 1 201.266 -0.142 10 0 BBAEMN C[C@H]1OCC[C@@]1(O)CN1CCOCC1 ZINC000227194458 371797218 /nfs/dbraw/zinc/79/72/18/371797218.db2.gz HZRDMUYGASJRTQ-NXEZZACHSA-N 0 1 201.266 -0.142 10 0 BBAEMN C[C@@H]1OCC[C@]1(O)CN1CCOCC1 ZINC000227194464 371797540 /nfs/dbraw/zinc/79/75/40/371797540.db2.gz HZRDMUYGASJRTQ-UWVGGRQHSA-N 0 1 201.266 -0.142 10 0 BBAEMN C[C@H]1OCC[C@]1(O)CN1CCOCC1 ZINC000227194468 371797606 /nfs/dbraw/zinc/79/76/06/371797606.db2.gz HZRDMUYGASJRTQ-ZJUUUORDSA-N 0 1 201.266 -0.142 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1cccc(CO)c1 ZINC000227280878 385113290 /nfs/dbraw/zinc/11/32/90/385113290.db2.gz QVDWVHMRMIQAGB-LLVKDONJSA-N 0 1 238.287 -0.231 10 0 BBAEMN COC[C@H](N)C(=O)NCc1cccc(CO)c1 ZINC000227280884 385114332 /nfs/dbraw/zinc/11/43/32/385114332.db2.gz QVDWVHMRMIQAGB-NSHDSACASA-N 0 1 238.287 -0.231 10 0 BBAEMN O=C([C@@H]1CSCCN1)N1CC(CO)C1 ZINC000227308580 371827981 /nfs/dbraw/zinc/82/79/81/371827981.db2.gz TZQVYNQEJPUHOE-QMMMGPOBSA-N 0 1 216.306 -0.858 10 0 BBAEMN O=C([C@H]1CSCCN1)N1CC(CO)C1 ZINC000227308587 371828231 /nfs/dbraw/zinc/82/82/31/371828231.db2.gz TZQVYNQEJPUHOE-MRVPVSSYSA-N 0 1 216.306 -0.858 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000227327977 358354174 /nfs/dbraw/zinc/35/41/74/358354174.db2.gz NWEBJJFXRIUMSI-IWSPIJDZSA-N 0 1 216.281 -0.620 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000227327983 358353908 /nfs/dbraw/zinc/35/39/08/358353908.db2.gz NWEBJJFXRIUMSI-DJLDLDEBSA-N 0 1 216.281 -0.620 10 0 BBAEMN CNC(=O)NC(=O)[C@@H](C)N1CC[C@@H](CCO)C1 ZINC000227567426 134383179 /nfs/dbraw/zinc/38/31/79/134383179.db2.gz NBFWWDODUMPBMF-BDAKNGLRSA-N 0 1 243.307 -0.465 10 0 BBAEMN CNC(=O)NC(=O)[C@H](C)N1CC[C@@H](CCO)C1 ZINC000227567431 536326012 /nfs/dbraw/zinc/32/60/12/536326012.db2.gz NBFWWDODUMPBMF-IUCAKERBSA-N 0 1 243.307 -0.465 10 0 BBAEMN O=C(CN1CC[C@@H](CCO)C1)N1CCNC1=O ZINC000227567593 134383138 /nfs/dbraw/zinc/38/31/38/134383138.db2.gz VRBXFGZMFKIDQY-VIFPVBQESA-N 0 1 241.291 -0.758 10 0 BBAEMN O=C(CN1CC[C@H](CCO)C1)N1CCNC1=O ZINC000227567600 134383156 /nfs/dbraw/zinc/38/31/56/134383156.db2.gz VRBXFGZMFKIDQY-SECBINFHSA-N 0 1 241.291 -0.758 10 0 BBAEMN O=C(CN1CC[C@@H](CCO)C1)N1CCOCC1 ZINC000227569430 134383355 /nfs/dbraw/zinc/38/33/55/134383355.db2.gz KHXUDJGNZGDKGN-NSHDSACASA-N 0 1 242.319 -0.451 10 0 BBAEMN O=C(CN1CC[C@H](CCO)C1)N1CCOCC1 ZINC000227569438 134383199 /nfs/dbraw/zinc/38/31/99/134383199.db2.gz KHXUDJGNZGDKGN-LLVKDONJSA-N 0 1 242.319 -0.451 10 0 BBAEMN CCNC(=O)NC(=O)CN1CC[C@@H](CCO)C1 ZINC000227574376 134385935 /nfs/dbraw/zinc/38/59/35/134385935.db2.gz PBEGOVWCPPOVLM-VIFPVBQESA-N 0 1 243.307 -0.464 10 0 BBAEMN CCNC(=O)NC(=O)CN1CC[C@H](CCO)C1 ZINC000227574381 134385624 /nfs/dbraw/zinc/38/56/24/134385624.db2.gz PBEGOVWCPPOVLM-SECBINFHSA-N 0 1 243.307 -0.464 10 0 BBAEMN COCCCNC(=O)CN1CC[C@@H](CCO)C1 ZINC000227576627 536567393 /nfs/dbraw/zinc/56/73/93/536567393.db2.gz PDXKPJOHSSHYNH-NSHDSACASA-N 0 1 244.335 -0.157 10 0 BBAEMN COCCCNC(=O)CN1CC[C@H](CCO)C1 ZINC000227576635 350501999 /nfs/dbraw/zinc/50/19/99/350501999.db2.gz PDXKPJOHSSHYNH-LLVKDONJSA-N 0 1 244.335 -0.157 10 0 BBAEMN C[C@H](C(N)=O)[N@H+]1CC[C@H](C(=O)[O-])[C@@H]1C ZINC000227578245 371896386 /nfs/dbraw/zinc/89/63/86/371896386.db2.gz KSMFSCYSNJFSME-XVMARJQXSA-N 0 1 200.238 -0.345 10 0 BBAEMN Cc1cnn(CCNC(=O)c2nc[nH]n2)c1 ZINC000227608063 350502992 /nfs/dbraw/zinc/50/29/92/350502992.db2.gz URGIAAJTXWLXDS-UHFFFAOYSA-N 0 1 220.236 -0.260 10 0 BBAEMN Cc1cnn(CCNC(=O)c2ncn[nH]2)c1 ZINC000227608063 350502989 /nfs/dbraw/zinc/50/29/89/350502989.db2.gz URGIAAJTXWLXDS-UHFFFAOYSA-N 0 1 220.236 -0.260 10 0 BBAEMN CN(C)c1[nH]nc(N)c1S(C)(=O)=O ZINC000227697394 345131272 /nfs/dbraw/zinc/13/12/72/345131272.db2.gz SMYZLYFXWBECKW-UHFFFAOYSA-N 0 1 204.255 -0.539 10 0 BBAEMN CS(=O)(=O)c1c(N)[nH]nc1NC1CC1 ZINC000227697491 371921491 /nfs/dbraw/zinc/92/14/91/371921491.db2.gz LAJLOWWZSISZPW-UHFFFAOYSA-N 0 1 216.266 -0.030 10 0 BBAEMN CCNc1n[nH]c(N)c1S(C)(=O)=O ZINC000227697672 371922373 /nfs/dbraw/zinc/92/23/73/371922373.db2.gz UIIOSCBKUJDYQF-UHFFFAOYSA-N 0 1 204.255 -0.173 10 0 BBAEMN COC(=O)[C@@H]1CN(CC(=O)N(C)C)C[C@@H]1C ZINC000227748421 640846893 /nfs/dbraw/zinc/84/68/93/640846893.db2.gz FQAQPZRFSZJQPX-DTWKUNHWSA-N 0 1 228.292 -0.185 10 0 BBAEMN CNC(=O)CN1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000227806988 640849074 /nfs/dbraw/zinc/84/90/74/640849074.db2.gz XMRDSNFRMRDRCR-JGVFFNPUSA-N 0 1 214.265 -0.527 10 0 BBAEMN COC(=O)[C@@H]1CN([C@@H]2CC(=O)NC2=O)C[C@@H]1C ZINC000227824181 711833057 /nfs/dbraw/zinc/83/30/57/711833057.db2.gz PGLZAEWNHCFOCE-XLPZGREQSA-N 0 1 240.259 -0.858 10 0 BBAEMN C[C@@H](N[C@@H]1C=CS(=O)(=O)C1)[C@H](C)O ZINC000227888029 371955404 /nfs/dbraw/zinc/95/54/04/371955404.db2.gz ZUZTUQWBWGVBDA-GJMOJQLCSA-N 0 1 205.279 -0.344 10 0 BBAEMN C[C@H](O)[C@H](C)N[C@@H]1C=CS(=O)(=O)C1 ZINC000227888038 371954966 /nfs/dbraw/zinc/95/49/66/371954966.db2.gz ZUZTUQWBWGVBDA-BIIVOSGPSA-N 0 1 205.279 -0.344 10 0 BBAEMN CC(=O)N[C@]1(C(=O)[O-])CC[N@H+]2CCC[C@H]21 ZINC000228018896 371975801 /nfs/dbraw/zinc/97/58/01/371975801.db2.gz PEKVLIJWLRWFSV-WCBMZHEXSA-N 0 1 212.249 -0.186 10 0 BBAEMN CC(=O)N[C@@]1(C(=O)[O-])CC[N@H+]2CCC[C@H]21 ZINC000228018906 371975909 /nfs/dbraw/zinc/97/59/09/371975909.db2.gz PEKVLIJWLRWFSV-WPRPVWTQSA-N 0 1 212.249 -0.186 10 0 BBAEMN CN(C=O)[C@]1(C(=O)[O-])CC[N@H+]2CCC[C@H]21 ZINC000228019070 371975896 /nfs/dbraw/zinc/97/58/96/371975896.db2.gz LQAQQXCXZJWXCW-WCBMZHEXSA-N 0 1 212.249 -0.234 10 0 BBAEMN CN(C=O)[C@@]1(C(=O)[O-])CC[N@H+]2CCC[C@H]21 ZINC000228019080 371976338 /nfs/dbraw/zinc/97/63/38/371976338.db2.gz LQAQQXCXZJWXCW-WPRPVWTQSA-N 0 1 212.249 -0.234 10 0 BBAEMN N[C@H](C[N@H+]1C[C@@H]2CC[C@@H](O)[C@@H]2C1)C(=O)[O-] ZINC000228053480 345295598 /nfs/dbraw/zinc/29/55/98/345295598.db2.gz ZPEMDTUWBXBZPD-JQCXWYLXSA-N 0 1 214.265 -0.899 10 0 BBAEMN CCN1CCN(C(=O)[C@@H]2CNC(=O)C2)C[C@@H]1C ZINC000228089527 491089772 /nfs/dbraw/zinc/08/97/72/491089772.db2.gz CXUQSNLHMOLIGC-UWVGGRQHSA-N 0 1 239.319 -0.325 10 0 BBAEMN CCN1CCN(C(=O)[C@@H]2CNC(=O)C2)C[C@H]1C ZINC000228089538 491089824 /nfs/dbraw/zinc/08/98/24/491089824.db2.gz CXUQSNLHMOLIGC-ZJUUUORDSA-N 0 1 239.319 -0.325 10 0 BBAEMN O=C([O-])[C@@H]1C[NH2+]CCN1[C@@H]1CCSC1 ZINC000228137657 350529690 /nfs/dbraw/zinc/52/96/90/350529690.db2.gz WRHCXJAYCNYCKJ-SFYZADRCSA-N 0 1 216.306 -0.150 10 0 BBAEMN O=C([O-])[C@@H]1CNCC[N@H+]1[C@@H]1CCSC1 ZINC000228137657 350529687 /nfs/dbraw/zinc/52/96/87/350529687.db2.gz WRHCXJAYCNYCKJ-SFYZADRCSA-N 0 1 216.306 -0.150 10 0 BBAEMN C[C@@H]1CSCCN1C[C@@H]([NH3+])C(N)=O ZINC000228187734 359360981 /nfs/dbraw/zinc/36/09/81/359360981.db2.gz BEUVFQAFQPVXNJ-RNFRBKRXSA-N 0 1 203.311 -0.764 10 0 BBAEMN C[C@H]1CSCCN1C[C@@H]([NH3+])C(N)=O ZINC000228187749 359360641 /nfs/dbraw/zinc/36/06/41/359360641.db2.gz BEUVFQAFQPVXNJ-NKWVEPMBSA-N 0 1 203.311 -0.764 10 0 BBAEMN C[C@@H]1C[N@H+](C[C@@H](N)C(N)=O)C[C@H](C)S1 ZINC000228187795 359360707 /nfs/dbraw/zinc/36/07/07/359360707.db2.gz DPLTVVOYZKXNIX-GJMOJQLCSA-N 0 1 217.338 -0.375 10 0 BBAEMN COC(=O)[C@H]1CN(C(=O)CN(C)C)C[C@@H]1C ZINC000228545762 640880068 /nfs/dbraw/zinc/88/00/68/640880068.db2.gz LNRXXHGZBHQUAV-IUCAKERBSA-N 0 1 228.292 -0.185 10 0 BBAEMN O=C(NC[C@@H]1CCSC1)c1nn[nH]n1 ZINC000228603304 345372324 /nfs/dbraw/zinc/37/23/24/345372324.db2.gz MVGGWMPWTAUZSB-YFKPBYRVSA-N 0 1 213.266 -0.317 10 0 BBAEMN O=C(NC[C@H]1CCSC1)c1nn[nH]n1 ZINC000228603310 350839402 /nfs/dbraw/zinc/83/94/02/350839402.db2.gz MVGGWMPWTAUZSB-RXMQYKEDSA-N 0 1 213.266 -0.317 10 0 BBAEMN CCNC(=O)CN1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228755405 640892748 /nfs/dbraw/zinc/89/27/48/640892748.db2.gz WTOVXWWSDRALIE-BDAKNGLRSA-N 0 1 228.292 -0.137 10 0 BBAEMN CCNC(=O)CN1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000228755417 640894019 /nfs/dbraw/zinc/89/40/19/640894019.db2.gz WTOVXWWSDRALIE-IUCAKERBSA-N 0 1 228.292 -0.137 10 0 BBAEMN OC[C@H](O)CN1CCO[C@@H]2CCCC[C@H]21 ZINC000228814290 640897616 /nfs/dbraw/zinc/89/76/16/640897616.db2.gz PUTKAGIQMPGYTI-GMTAPVOTSA-N 0 1 215.293 -0.017 10 0 BBAEMN C[C@@H]1CN(C[C@@H]([NH3+])C(=O)[O-])C[C@@H](C)N1C ZINC000228816729 372083846 /nfs/dbraw/zinc/08/38/46/372083846.db2.gz ZVWREVUUWDOZPV-IWSPIJDZSA-N 0 1 215.297 -0.577 10 0 BBAEMN C[C@@H]1CN(C[C@@H]([NH3+])C(=O)[O-])C[C@H](C)N1C ZINC000228816736 372083834 /nfs/dbraw/zinc/08/38/34/372083834.db2.gz ZVWREVUUWDOZPV-HRDYMLBCSA-N 0 1 215.297 -0.577 10 0 BBAEMN COC[C@@H](N)C(=O)NCC(=O)N1CCCCC1 ZINC000228822593 384338482 /nfs/dbraw/zinc/33/84/82/384338482.db2.gz OLTCKZFEIHPJPW-SECBINFHSA-N 0 1 243.307 -0.911 10 0 BBAEMN COC[C@H](N)C(=O)NCC(=O)N1CCCCC1 ZINC000228822603 384337941 /nfs/dbraw/zinc/33/79/41/384337941.db2.gz OLTCKZFEIHPJPW-VIFPVBQESA-N 0 1 243.307 -0.911 10 0 BBAEMN CC1(N[C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000228847121 351434764 /nfs/dbraw/zinc/43/47/64/351434764.db2.gz FHMZFJCGHGBHLC-RQJHMYQMSA-N 0 1 205.279 -0.714 10 0 BBAEMN CC1(N[C@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000228847128 351434515 /nfs/dbraw/zinc/43/45/15/351434515.db2.gz FHMZFJCGHGBHLC-BQBZGAKWSA-N 0 1 205.279 -0.714 10 0 BBAEMN CC1(N[C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000228847136 345406205 /nfs/dbraw/zinc/40/62/05/345406205.db2.gz FHMZFJCGHGBHLC-RNFRBKRXSA-N 0 1 205.279 -0.714 10 0 BBAEMN CC1(N[C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000228847144 351434420 /nfs/dbraw/zinc/43/44/20/351434420.db2.gz FHMZFJCGHGBHLC-NKWVEPMBSA-N 0 1 205.279 -0.714 10 0 BBAEMN CN1CCCN(CC(N)=S)CC1=O ZINC000228922406 372087680 /nfs/dbraw/zinc/08/76/80/372087680.db2.gz SGMICUJACPZOCT-UHFFFAOYSA-N 0 1 201.295 -0.563 10 0 BBAEMN CCOC[C@@H](O)CN1C[C@@H](CO)OC(C)(C)C1 ZINC000228938725 387128606 /nfs/dbraw/zinc/12/86/06/387128606.db2.gz IWUCPBGJEXJSMT-QWRGUYRKSA-N 0 1 247.335 -0.145 10 0 BBAEMN CCOC[C@H](O)CN1C[C@@H](CO)OC(C)(C)C1 ZINC000228938741 135004621 /nfs/dbraw/zinc/00/46/21/135004621.db2.gz IWUCPBGJEXJSMT-MNOVXSKESA-N 0 1 247.335 -0.145 10 0 BBAEMN CN(C)CCNS(=O)(=O)c1ccc[nH]c1=O ZINC000229009359 521787760 /nfs/dbraw/zinc/78/77/60/521787760.db2.gz LUJFVXCHONHUPP-UHFFFAOYSA-N 0 1 245.304 -0.785 10 0 BBAEMN Nc1n[nH]c(NCCCN2CCCC2=O)n1 ZINC000229010340 527556299 /nfs/dbraw/zinc/55/62/99/527556299.db2.gz GPVLTGHXNSXASF-UHFFFAOYSA-N 0 1 224.268 -0.189 10 0 BBAEMN Cc1cc(=O)n2nc(N3CCN(C)CC3)[nH]c2n1 ZINC000229011789 526146834 /nfs/dbraw/zinc/14/68/34/526146834.db2.gz SWYVPNGEFFKOLP-UHFFFAOYSA-N 0 1 248.290 -0.522 10 0 BBAEMN Cc1cc(=O)n2nc(N3CCN(C)CC3)[nH]c2n1 ZINC000229011810 525339313 /nfs/dbraw/zinc/33/93/13/525339313.db2.gz RXVJGGYEKCXTSI-UHFFFAOYSA-N 0 1 248.290 -0.110 10 0 BBAEMN CCN1CCN(c2nccn3c(=O)[nH]nc23)CC1 ZINC000229011911 521701771 /nfs/dbraw/zinc/70/17/71/521701771.db2.gz NJRGRBOKJQGSOI-UHFFFAOYSA-N 0 1 248.290 -0.441 10 0 BBAEMN N[C@@]1(C(=O)[O-])CC[N@H+]([C@@H]2CCOC2)C1 ZINC000229191399 372126387 /nfs/dbraw/zinc/12/63/87/372126387.db2.gz XYHUXIYPNZNQHB-APPZFPTMSA-N 0 1 200.238 -0.737 10 0 BBAEMN N[C@@]1(C(=O)[O-])CC[N@@H+]([C@@H]2CCOC2)C1 ZINC000229191399 372126383 /nfs/dbraw/zinc/12/63/83/372126383.db2.gz XYHUXIYPNZNQHB-APPZFPTMSA-N 0 1 200.238 -0.737 10 0 BBAEMN N[C@]1(C(=O)[O-])CC[N@H+]([C@@H]2CCOC2)C1 ZINC000229191410 372127035 /nfs/dbraw/zinc/12/70/35/372127035.db2.gz XYHUXIYPNZNQHB-VXNVDRBHSA-N 0 1 200.238 -0.737 10 0 BBAEMN N[C@]1(C(=O)[O-])CC[N@@H+]([C@@H]2CCOC2)C1 ZINC000229191410 372127032 /nfs/dbraw/zinc/12/70/32/372127032.db2.gz XYHUXIYPNZNQHB-VXNVDRBHSA-N 0 1 200.238 -0.737 10 0 BBAEMN C[C@@H]1CC[N@@H+](CC(N)=O)[C@@H](C(=O)[O-])C1 ZINC000229305356 372141337 /nfs/dbraw/zinc/14/13/37/372141337.db2.gz FXJNHICJUYQPLX-RNFRBKRXSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@@H]1CC[N@H+](CC(N)=O)[C@@H](C(=O)[O-])C1 ZINC000229305356 372141331 /nfs/dbraw/zinc/14/13/31/372141331.db2.gz FXJNHICJUYQPLX-RNFRBKRXSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@H]1CC[N@@H+](CC(N)=O)[C@@H](C(=O)[O-])C1 ZINC000229305366 372141725 /nfs/dbraw/zinc/14/17/25/372141725.db2.gz FXJNHICJUYQPLX-NKWVEPMBSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@H]1CC[N@H+](CC(N)=O)[C@@H](C(=O)[O-])C1 ZINC000229305366 372141717 /nfs/dbraw/zinc/14/17/17/372141717.db2.gz FXJNHICJUYQPLX-NKWVEPMBSA-N 0 1 200.238 -0.343 10 0 BBAEMN N[C@@H]1CN(C2CCS(=O)CC2)C1=O ZINC000229311285 372141451 /nfs/dbraw/zinc/14/14/51/372141451.db2.gz QQXBBIFSBNDMCS-MWBVSFINSA-N 0 1 202.279 -0.933 10 0 BBAEMN N[C@H]1CN(C2CCS(=O)CC2)C1=O ZINC000229311295 372141548 /nfs/dbraw/zinc/14/15/48/372141548.db2.gz QQXBBIFSBNDMCS-NYSXHVPRSA-N 0 1 202.279 -0.933 10 0 BBAEMN CC[C@@](C)(O)CN1CCOC[C@@H]1CO ZINC000229398131 487908573 /nfs/dbraw/zinc/90/85/73/487908573.db2.gz XRPSTEXTVPWBQA-VHSXEESVSA-N 0 1 203.282 -0.160 10 0 BBAEMN CC[C@](C)(O)CN1CCOC[C@@H]1CO ZINC000229398150 487908005 /nfs/dbraw/zinc/90/80/05/487908005.db2.gz XRPSTEXTVPWBQA-UWVGGRQHSA-N 0 1 203.282 -0.160 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@]1(C)CCOC1 ZINC000229462322 388790438 /nfs/dbraw/zinc/79/04/38/388790438.db2.gz JNQDQXHAXQAOCX-APPZFPTMSA-N 0 1 202.254 -0.745 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@]1(C)CCOC1 ZINC000229462332 388790833 /nfs/dbraw/zinc/79/08/33/388790833.db2.gz JNQDQXHAXQAOCX-CBAPKCEASA-N 0 1 202.254 -0.745 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@]1(C)CCOC1 ZINC000229462341 388790896 /nfs/dbraw/zinc/79/08/96/388790896.db2.gz JNQDQXHAXQAOCX-VXNVDRBHSA-N 0 1 202.254 -0.745 10 0 BBAEMN COC[C@H](N)C(=O)N[C@]1(C)CCOC1 ZINC000229462350 388790219 /nfs/dbraw/zinc/79/02/19/388790219.db2.gz JNQDQXHAXQAOCX-IONNQARKSA-N 0 1 202.254 -0.745 10 0 BBAEMN C[C@@H]1C[N@@H+](C)CC[C@@H]1NC(=S)NN ZINC000229640145 372176124 /nfs/dbraw/zinc/17/61/24/372176124.db2.gz KHGWRCLTNFPIGF-RQJHMYQMSA-N 0 1 202.327 -0.336 10 0 BBAEMN C[C@H]1C[N@@H+](C)CC[C@@H]1NC(=S)NN ZINC000229640155 372176454 /nfs/dbraw/zinc/17/64/54/372176454.db2.gz KHGWRCLTNFPIGF-BQBZGAKWSA-N 0 1 202.327 -0.336 10 0 BBAEMN NCc1nnnn1C[C@@H]1CSCCS1 ZINC000229648540 372177568 /nfs/dbraw/zinc/17/75/68/372177568.db2.gz VZIXNOQRAUWTFC-ZCFIWIBFSA-N 0 1 231.350 -0.020 10 0 BBAEMN NCc1nnnn1C[C@H]1CSCCS1 ZINC000229648547 372177383 /nfs/dbraw/zinc/17/73/83/372177383.db2.gz VZIXNOQRAUWTFC-LURJTMIESA-N 0 1 231.350 -0.020 10 0 BBAEMN O=C(NC[C@@]1(O)CCOC1)C(F)(F)F ZINC000229682340 372180806 /nfs/dbraw/zinc/18/08/06/372180806.db2.gz XGJQGYVMMPWJKR-LURJTMIESA-N 0 1 213.155 -0.184 10 0 BBAEMN O=C(NC[C@]1(O)CCOC1)C(F)(F)F ZINC000229682344 372180554 /nfs/dbraw/zinc/18/05/54/372180554.db2.gz XGJQGYVMMPWJKR-ZCFIWIBFSA-N 0 1 213.155 -0.184 10 0 BBAEMN CC[C@@H]1CN(CC(=O)NC)CC[C@@H]1O ZINC000229838288 372200446 /nfs/dbraw/zinc/20/04/46/372200446.db2.gz MEMVVFLCIDHHBJ-BDAKNGLRSA-N 0 1 200.282 -0.175 10 0 BBAEMN CC[C@H]1CN(CC(=O)NC)CC[C@@H]1O ZINC000229838293 372200646 /nfs/dbraw/zinc/20/06/46/372200646.db2.gz MEMVVFLCIDHHBJ-IUCAKERBSA-N 0 1 200.282 -0.175 10 0 BBAEMN C[C@@H]1CN(CC(N)=S)C[C@@H](CO)O1 ZINC000229964909 342859355 /nfs/dbraw/zinc/85/93/55/342859355.db2.gz OYIQLLZGXYVATR-RQJHMYQMSA-N 0 1 204.295 -0.646 10 0 BBAEMN C[C@H]1CN(CC(N)=S)C[C@@H](CO)O1 ZINC000229964915 342859321 /nfs/dbraw/zinc/85/93/21/342859321.db2.gz OYIQLLZGXYVATR-BQBZGAKWSA-N 0 1 204.295 -0.646 10 0 BBAEMN C[C@@H]1CN([C@@H]2CCC[C@H]2O)C[C@@H](CO)O1 ZINC000230002396 490380169 /nfs/dbraw/zinc/38/01/69/490380169.db2.gz HUYVEFUIZJSEOI-LMLFDSFASA-N 0 1 215.293 -0.019 10 0 BBAEMN C[C@H]1CN([C@@H]2CCC[C@H]2O)C[C@@H](CO)O1 ZINC000230002401 490380342 /nfs/dbraw/zinc/38/03/42/490380342.db2.gz HUYVEFUIZJSEOI-UKKRHICBSA-N 0 1 215.293 -0.019 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@@H](C)[C@@H](OC)C1 ZINC000230243823 358396229 /nfs/dbraw/zinc/39/62/29/358396229.db2.gz WVZXJMYZBBMWNR-UTLUCORTSA-N 0 1 230.308 -0.157 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@H](C)[C@@H](OC)C1 ZINC000230243830 358396300 /nfs/dbraw/zinc/39/63/00/358396300.db2.gz WVZXJMYZBBMWNR-GUBZILKMSA-N 0 1 230.308 -0.157 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](OC)C1 ZINC000230246680 353482274 /nfs/dbraw/zinc/48/22/74/353482274.db2.gz GHFDBJAEQNDZTI-RKDXNWHRSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@@H](OC)C1 ZINC000230246683 363299757 /nfs/dbraw/zinc/29/97/57/363299757.db2.gz GHFDBJAEQNDZTI-BDAKNGLRSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](OC)C1 ZINC000230246686 363299678 /nfs/dbraw/zinc/29/96/78/363299678.db2.gz GHFDBJAEQNDZTI-DTWKUNHWSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@H](OC)C1 ZINC000230246690 363300194 /nfs/dbraw/zinc/30/01/94/363300194.db2.gz GHFDBJAEQNDZTI-IUCAKERBSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)NCC(F)(F)C(F)F ZINC000230691207 358409580 /nfs/dbraw/zinc/40/95/80/358409580.db2.gz CYQFHZAHXGSZQL-SCSAIBSYSA-N 0 1 232.177 -0.023 10 0 BBAEMN COC[C@H](N)C(=O)NCC(F)(F)C(F)F ZINC000230691211 358409434 /nfs/dbraw/zinc/40/94/34/358409434.db2.gz CYQFHZAHXGSZQL-BYPYZUCNSA-N 0 1 232.177 -0.023 10 0 BBAEMN CNC(=O)[C@@]1(C)CC[N@@H+](CC(=O)[O-])C1 ZINC000230906496 350609945 /nfs/dbraw/zinc/60/99/45/350609945.db2.gz LENXVLLBBNZDKI-VIFPVBQESA-N 0 1 200.238 -0.471 10 0 BBAEMN CNC(=O)[C@]1(C)CC[N@@H+](CC(=O)[O-])C1 ZINC000230906500 350609895 /nfs/dbraw/zinc/60/98/95/350609895.db2.gz LENXVLLBBNZDKI-SECBINFHSA-N 0 1 200.238 -0.471 10 0 BBAEMN Nc1nnnn1CCN1CCSCC1 ZINC000230948063 350099053 /nfs/dbraw/zinc/09/90/53/350099053.db2.gz QITOKPHYIKBMLA-UHFFFAOYSA-N 0 1 214.298 -0.696 10 0 BBAEMN O=S1(=O)C[C@@H](O)[C@H](N[C@@H]2CCSC2)C1 ZINC000231351908 641160193 /nfs/dbraw/zinc/16/01/93/641160193.db2.gz OQJKCWRMLKHLCO-BWZBUEFSSA-N 0 1 237.346 -0.761 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCSC1 ZINC000231353215 358417087 /nfs/dbraw/zinc/41/70/87/358417087.db2.gz XYBVHOHHSSTBLX-RNFRBKRXSA-N 0 1 204.295 -0.418 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCSC1 ZINC000231353219 358417037 /nfs/dbraw/zinc/41/70/37/358417037.db2.gz XYBVHOHHSSTBLX-RQJHMYQMSA-N 0 1 204.295 -0.418 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H]1CCSC1 ZINC000231353223 358416683 /nfs/dbraw/zinc/41/66/83/358416683.db2.gz XYBVHOHHSSTBLX-NKWVEPMBSA-N 0 1 204.295 -0.418 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCSC1 ZINC000231353226 358416938 /nfs/dbraw/zinc/41/69/38/358416938.db2.gz XYBVHOHHSSTBLX-BQBZGAKWSA-N 0 1 204.295 -0.418 10 0 BBAEMN Nc1n[nH]c(NCc2csc(=O)[nH]2)n1 ZINC000231719048 351161599 /nfs/dbraw/zinc/16/15/99/351161599.db2.gz JKIFJBHQLCYLQD-UHFFFAOYSA-N 0 1 212.238 -0.251 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@@H](O)c1ccsc1 ZINC000231985828 135646972 /nfs/dbraw/zinc/64/69/72/135646972.db2.gz GCDJXLVASMSIEY-RKDXNWHRSA-N 0 1 244.316 -0.129 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H](O)c1ccsc1 ZINC000231985830 641224024 /nfs/dbraw/zinc/22/40/24/641224024.db2.gz GCDJXLVASMSIEY-DTWKUNHWSA-N 0 1 244.316 -0.129 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@H](O)c1ccsc1 ZINC000231985833 536660247 /nfs/dbraw/zinc/66/02/47/536660247.db2.gz GCDJXLVASMSIEY-BDAKNGLRSA-N 0 1 244.316 -0.129 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@H](O)c1ccsc1 ZINC000231985835 641222314 /nfs/dbraw/zinc/22/23/14/641222314.db2.gz GCDJXLVASMSIEY-IUCAKERBSA-N 0 1 244.316 -0.129 10 0 BBAEMN CO[C@@H]1CN[C@@H](C(=O)c2ccn(C)n2)C1 ZINC000231992319 411435675 /nfs/dbraw/zinc/43/56/75/411435675.db2.gz FLEDRWMKJDDXLS-IONNQARKSA-N 0 1 209.249 -0.020 10 0 BBAEMN CO[C@H]1CN[C@@H](C(=O)c2ccn(C)n2)C1 ZINC000231992322 411435644 /nfs/dbraw/zinc/43/56/44/411435644.db2.gz FLEDRWMKJDDXLS-VXNVDRBHSA-N 0 1 209.249 -0.020 10 0 BBAEMN CO[C@@H]1CN[C@H](C(=O)c2ccn(C)n2)C1 ZINC000231992323 411435668 /nfs/dbraw/zinc/43/56/68/411435668.db2.gz FLEDRWMKJDDXLS-CBAPKCEASA-N 0 1 209.249 -0.020 10 0 BBAEMN CO[C@H]1CN[C@H](C(=O)c2ccn(C)n2)C1 ZINC000231992326 411435682 /nfs/dbraw/zinc/43/56/82/411435682.db2.gz FLEDRWMKJDDXLS-APPZFPTMSA-N 0 1 209.249 -0.020 10 0 BBAEMN Cn1ccc(C(=O)C[C@@H]2COCCN2)n1 ZINC000231995735 353688425 /nfs/dbraw/zinc/68/84/25/353688425.db2.gz PNFQJWOVRPYSOQ-MRVPVSSYSA-N 0 1 209.249 -0.019 10 0 BBAEMN Cn1ccc(C(=O)C[C@H]2COCCN2)n1 ZINC000231995738 353688898 /nfs/dbraw/zinc/68/88/98/353688898.db2.gz PNFQJWOVRPYSOQ-QMMMGPOBSA-N 0 1 209.249 -0.019 10 0 BBAEMN c1nnc2c(NC[C@@H]3COCCN3)nccn12 ZINC000232450659 487594048 /nfs/dbraw/zinc/59/40/48/487594048.db2.gz WYIUYTAEMYQFJG-MRVPVSSYSA-N 0 1 234.263 -0.475 10 0 BBAEMN c1nc2ncnc(NC[C@@H]3COCCN3)c2[nH]1 ZINC000232450694 487594591 /nfs/dbraw/zinc/59/45/91/487594591.db2.gz ZIEDWWBWLHNBML-SSDOTTSWSA-N 0 1 234.263 -0.247 10 0 BBAEMN c1nsc(NC[C@@H]2COCCN2)n1 ZINC000232468107 386963760 /nfs/dbraw/zinc/96/37/60/386963760.db2.gz WTNKOPBVJWOWLD-ZCFIWIBFSA-N 0 1 200.267 -0.062 10 0 BBAEMN c1nnc(NC[C@@H]2COCCN2)s1 ZINC000232468120 386964004 /nfs/dbraw/zinc/96/40/04/386964004.db2.gz OGQFSZNZSVPNQW-ZCFIWIBFSA-N 0 1 200.267 -0.062 10 0 BBAEMN c1nsc(NC[C@H]2COCCN2)n1 ZINC000232468906 352722926 /nfs/dbraw/zinc/72/29/26/352722926.db2.gz WTNKOPBVJWOWLD-LURJTMIESA-N 0 1 200.267 -0.062 10 0 BBAEMN c1nnc(NC[C@H]2COCCN2)s1 ZINC000232468922 352722897 /nfs/dbraw/zinc/72/28/97/352722897.db2.gz OGQFSZNZSVPNQW-LURJTMIESA-N 0 1 200.267 -0.062 10 0 BBAEMN CC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC1 ZINC000232526878 353731234 /nfs/dbraw/zinc/73/12/34/353731234.db2.gz CNANZFWZCKVKTH-UHFFFAOYSA-N 0 1 206.267 -0.668 10 0 BBAEMN c1nnc2c(NC[C@H]3COCCN3)nccn12 ZINC000232555746 487606853 /nfs/dbraw/zinc/60/68/53/487606853.db2.gz WYIUYTAEMYQFJG-QMMMGPOBSA-N 0 1 234.263 -0.475 10 0 BBAEMN c1nc2ncnc(NC[C@H]3COCCN3)c2[nH]1 ZINC000232555859 487606607 /nfs/dbraw/zinc/60/66/07/487606607.db2.gz ZIEDWWBWLHNBML-ZETCQYMHSA-N 0 1 234.263 -0.247 10 0 BBAEMN CC(C)=CCN[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000232628329 372149757 /nfs/dbraw/zinc/14/97/57/372149757.db2.gz WSQVCHULYPHXAV-BDAKNGLRSA-N 0 1 219.306 -0.300 10 0 BBAEMN CC(C)=CCN[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000232628364 372149407 /nfs/dbraw/zinc/14/94/07/372149407.db2.gz WSQVCHULYPHXAV-RKDXNWHRSA-N 0 1 219.306 -0.300 10 0 BBAEMN CC(C)=CCN[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000232632023 350662455 /nfs/dbraw/zinc/66/24/55/350662455.db2.gz WSQVCHULYPHXAV-IUCAKERBSA-N 0 1 219.306 -0.300 10 0 BBAEMN CC(C)=CCN[C@H]1CS(=O)(=O)C[C@H]1O ZINC000232632060 353149932 /nfs/dbraw/zinc/14/99/32/353149932.db2.gz WSQVCHULYPHXAV-DTWKUNHWSA-N 0 1 219.306 -0.300 10 0 BBAEMN CC(C)[N@H+]1CC[C@@](O)(S(=O)(=O)[O-])C1 ZINC000232678301 353752459 /nfs/dbraw/zinc/75/24/59/353752459.db2.gz NFMYWOZIJWBRTN-SSDOTTSWSA-N 0 1 209.267 -0.323 10 0 BBAEMN CC(C)[N@H+]1CC[C@](O)(S(=O)(=O)[O-])C1 ZINC000232684369 353749727 /nfs/dbraw/zinc/74/97/27/353749727.db2.gz NFMYWOZIJWBRTN-ZETCQYMHSA-N 0 1 209.267 -0.323 10 0 BBAEMN CC(C)S(=O)(=O)CC[C@@H](N)C(N)=O ZINC000232898311 642203249 /nfs/dbraw/zinc/20/32/49/642203249.db2.gz ZSKUGIYWGOSVPY-ZCFIWIBFSA-N 0 1 208.283 -0.988 10 0 BBAEMN CC(C)S(=O)(=O)CC[C@H](N)C(N)=O ZINC000232930374 642444242 /nfs/dbraw/zinc/44/42/42/642444242.db2.gz ZSKUGIYWGOSVPY-LURJTMIESA-N 0 1 208.283 -0.988 10 0 BBAEMN CCCS(=O)(=O)CC[C@@H](N)C(N)=O ZINC000233262100 642656438 /nfs/dbraw/zinc/65/64/38/642656438.db2.gz KKULVIVCACWLLM-ZCFIWIBFSA-N 0 1 208.283 -0.986 10 0 BBAEMN CCCS(=O)(=O)CC[C@H](N)C(N)=O ZINC000233265149 642654637 /nfs/dbraw/zinc/65/46/37/642654637.db2.gz KKULVIVCACWLLM-LURJTMIESA-N 0 1 208.283 -0.986 10 0 BBAEMN CCC[C@@](C)([NH3+])C(=O)[N-]S(C)(=O)=O ZINC000233314122 642659977 /nfs/dbraw/zinc/65/99/77/642659977.db2.gz YYZYZHCBQHITKW-SSDOTTSWSA-N 0 1 208.283 -0.420 10 0 BBAEMN CCC[C@](C)([NH3+])C(=O)[N-]S(C)(=O)=O ZINC000233405910 642667266 /nfs/dbraw/zinc/66/72/66/642667266.db2.gz YYZYZHCBQHITKW-ZETCQYMHSA-N 0 1 208.283 -0.420 10 0 BBAEMN CC[C@@H]1OCC[C@@H]1C(=O)NCc1nn[nH]n1 ZINC000233941636 642713103 /nfs/dbraw/zinc/71/31/03/642713103.db2.gz SUBBVQNPTNTDBO-BQBZGAKWSA-N 0 1 225.252 -0.369 10 0 BBAEMN CC[C@@H]1OCC[C@@H]1C(=O)NOCC(N)=O ZINC000233941828 642712548 /nfs/dbraw/zinc/71/25/48/642712548.db2.gz SAZPZNKOUNMVBY-BQBZGAKWSA-N 0 1 216.237 -0.665 10 0 BBAEMN CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(C)(=O)=O ZINC000234006717 643177222 /nfs/dbraw/zinc/17/72/22/643177222.db2.gz NZBJNMWHAHIHHV-WDSKDSINSA-N 0 1 208.283 -0.564 10 0 BBAEMN CC[C@H]1OCC[C@@H]1C(=O)NCc1nn[nH]n1 ZINC000234094615 643470352 /nfs/dbraw/zinc/47/03/52/643470352.db2.gz SUBBVQNPTNTDBO-NKWVEPMBSA-N 0 1 225.252 -0.369 10 0 BBAEMN CC[C@H]1OCC[C@@H]1C(=O)NOCC(N)=O ZINC000234094912 643469328 /nfs/dbraw/zinc/46/93/28/643469328.db2.gz SAZPZNKOUNMVBY-NKWVEPMBSA-N 0 1 216.237 -0.665 10 0 BBAEMN CC[C@H]1OCC[C@H]1C(=O)NCc1nn[nH]n1 ZINC000234141164 643517594 /nfs/dbraw/zinc/51/75/94/643517594.db2.gz SUBBVQNPTNTDBO-RNFRBKRXSA-N 0 1 225.252 -0.369 10 0 BBAEMN CC[C@H]1OCC[C@H]1C(=O)NOCC(N)=O ZINC000234141475 643517986 /nfs/dbraw/zinc/51/79/86/643517986.db2.gz SAZPZNKOUNMVBY-RNFRBKRXSA-N 0 1 216.237 -0.665 10 0 BBAEMN CCn1ccnc(NC[C@@H]2COCCN2)c1=O ZINC000234214864 487773792 /nfs/dbraw/zinc/77/37/92/487773792.db2.gz OHCLZVQMNWBHJV-SECBINFHSA-N 0 1 238.291 -0.337 10 0 BBAEMN CCn1ccnc(NC[C@H]2COCCN2)c1=O ZINC000234215158 487774197 /nfs/dbraw/zinc/77/41/97/487774197.db2.gz OHCLZVQMNWBHJV-VIFPVBQESA-N 0 1 238.291 -0.337 10 0 BBAEMN CN(C)NS(=O)(=O)c1ncccc1F ZINC000234242128 343748127 /nfs/dbraw/zinc/74/81/27/343748127.db2.gz QKKITKKLTBVLTM-UHFFFAOYSA-N 0 1 219.241 -0.024 10 0 BBAEMN CN(C)c1nccc(NC[C@@H]2COCCN2)n1 ZINC000234274166 487791682 /nfs/dbraw/zinc/79/16/82/487791682.db2.gz MOWXHYAOYHCLNC-SECBINFHSA-N 0 1 237.307 -0.057 10 0 BBAEMN CN(C)c1nccc(NC[C@H]2COCCN2)n1 ZINC000234274397 487791704 /nfs/dbraw/zinc/79/17/04/487791704.db2.gz MOWXHYAOYHCLNC-VIFPVBQESA-N 0 1 237.307 -0.057 10 0 BBAEMN C[N@H+]1CCC[C@](O)(S(=O)(=O)[O-])CC1 ZINC000234320684 343940887 /nfs/dbraw/zinc/94/08/87/343940887.db2.gz AYACNRWYDKFNJG-ZETCQYMHSA-N 0 1 209.267 -0.322 10 0 BBAEMN C[N@H+]1CCC[C@@](O)(S(=O)(=O)[O-])CC1 ZINC000234322292 343940849 /nfs/dbraw/zinc/94/08/49/343940849.db2.gz AYACNRWYDKFNJG-SSDOTTSWSA-N 0 1 209.267 -0.322 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](COC)C1 ZINC000234723844 384772891 /nfs/dbraw/zinc/77/28/91/384772891.db2.gz XGEUPONVZCWBRC-NXEZZACHSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](COC)C1 ZINC000234726561 384774748 /nfs/dbraw/zinc/77/47/48/384774748.db2.gz XGEUPONVZCWBRC-VHSXEESVSA-N 0 1 230.308 -0.155 10 0 BBAEMN COC[C@H](N)C(=O)NCCOCC1CC1 ZINC000234728423 388359148 /nfs/dbraw/zinc/35/91/48/388359148.db2.gz JNNHVJCMZGLABC-VIFPVBQESA-N 0 1 216.281 -0.497 10 0 BBAEMN COC[C@H](N)C(=O)NCCn1cc(C)cn1 ZINC000234728819 384776124 /nfs/dbraw/zinc/77/61/24/384776124.db2.gz KRGOOHOBHLWSJK-VIFPVBQESA-N 0 1 226.280 -0.719 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H](C)C1CCOCC1 ZINC000234730537 384779323 /nfs/dbraw/zinc/77/93/23/384779323.db2.gz IMIMDTCJKKRNCF-WPRPVWTQSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1C[C@@H](OC)C1(C)C ZINC000234731443 384778208 /nfs/dbraw/zinc/77/82/08/384778208.db2.gz PKEPXYXYJLWIMF-DJLDLDEBSA-N 0 1 230.308 -0.110 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](C)C1CCOCC1 ZINC000234731667 384779036 /nfs/dbraw/zinc/77/90/36/384779036.db2.gz IMIMDTCJKKRNCF-SCZZXKLOSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1C[C@@H](OC)C1(C)C ZINC000234732462 384780111 /nfs/dbraw/zinc/78/01/11/384780111.db2.gz PKEPXYXYJLWIMF-XHNCKOQMSA-N 0 1 230.308 -0.110 10 0 BBAEMN COCCC1(CNC(=O)[C@@H](N)COC)CC1 ZINC000234766904 174154451 /nfs/dbraw/zinc/15/44/51/174154451.db2.gz MGDQUXUVMQLSBQ-VIFPVBQESA-N 0 1 230.308 -0.107 10 0 BBAEMN COCCC1(CNC(=O)[C@H](N)COC)CC1 ZINC000234768154 174155246 /nfs/dbraw/zinc/15/52/46/174155246.db2.gz MGDQUXUVMQLSBQ-SECBINFHSA-N 0 1 230.308 -0.107 10 0 BBAEMN COC[C@H](CO)NCc1cnn(C)c1C ZINC000234798414 363431453 /nfs/dbraw/zinc/43/14/53/363431453.db2.gz DURLAJRCGHMJFZ-JTQLQIEISA-N 0 1 213.281 -0.175 10 0 BBAEMN COC[C@@H](CO)NCc1cnn(C)c1C ZINC000234874713 363434817 /nfs/dbraw/zinc/43/48/17/363434817.db2.gz DURLAJRCGHMJFZ-SNVBAGLBSA-N 0 1 213.281 -0.175 10 0 BBAEMN COc1cc(NC[C@@H]2COCCN2)ncn1 ZINC000234915756 487891801 /nfs/dbraw/zinc/89/18/01/487891801.db2.gz WTWMSGKYGCSTQV-MRVPVSSYSA-N 0 1 224.264 -0.115 10 0 BBAEMN COc1cc(NC[C@H]2COCCN2)ncn1 ZINC000234924306 487892868 /nfs/dbraw/zinc/89/28/68/487892868.db2.gz WTWMSGKYGCSTQV-QMMMGPOBSA-N 0 1 224.264 -0.115 10 0 BBAEMN COc1ccnc(NC[C@@H]2COCCN2)n1 ZINC000235012017 487901668 /nfs/dbraw/zinc/90/16/68/487901668.db2.gz ALBFWAMPZRPHJM-MRVPVSSYSA-N 0 1 224.264 -0.115 10 0 BBAEMN COc1ccnc(NC[C@H]2COCCN2)n1 ZINC000235012388 487901656 /nfs/dbraw/zinc/90/16/56/487901656.db2.gz ALBFWAMPZRPHJM-QMMMGPOBSA-N 0 1 224.264 -0.115 10 0 BBAEMN CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCC1 ZINC000235047825 631895312 /nfs/dbraw/zinc/89/53/12/631895312.db2.gz XDBKCZABMIBSKY-UHFFFAOYSA-N 0 1 220.294 -0.276 10 0 BBAEMN CS(=O)(=O)[N-]C(=O)c1csc(C[NH3+])n1 ZINC000235053552 344754005 /nfs/dbraw/zinc/75/40/05/344754005.db2.gz XHYIRHGMQXXLMI-UHFFFAOYSA-N 0 1 235.290 -0.709 10 0 BBAEMN C[C@@H]1CC[C@H](C(=O)NC[C@@H]2COCCN2)O1 ZINC000235346208 487944686 /nfs/dbraw/zinc/94/46/86/487944686.db2.gz AZUMJDLUIZXFIT-OPRDCNLKSA-N 0 1 228.292 -0.342 10 0 BBAEMN C[C@]([NH3+])(C(=O)[N-]S(C)(=O)=O)C1CC1 ZINC000235369233 344895750 /nfs/dbraw/zinc/89/57/50/344895750.db2.gz VMTFBFAOGYEDCP-SSDOTTSWSA-N 0 1 206.267 -0.810 10 0 BBAEMN C[C@@H]1CN(C)CCCN1S(C)(=O)=O ZINC000235392855 344901958 /nfs/dbraw/zinc/90/19/58/344901958.db2.gz NBIOCUHITNPTJK-MRVPVSSYSA-N 0 1 206.311 -0.028 10 0 BBAEMN C[C@@H]1CN(C)CCCN1S(N)(=O)=O ZINC000235392913 343974398 /nfs/dbraw/zinc/97/43/98/343974398.db2.gz XZTTUACOXKSVDT-SSDOTTSWSA-N 0 1 207.299 -0.784 10 0 BBAEMN C[C@@H]1C[N@@H+](C)CCN1C(=O)CC(=O)[O-] ZINC000235446779 344916745 /nfs/dbraw/zinc/91/67/45/344916745.db2.gz KAZQLXUKINTMLC-SSDOTTSWSA-N 0 1 200.238 -0.376 10 0 BBAEMN C[C@@H]1C[N@H+](C)CCN1C(=O)CC(=O)[O-] ZINC000235446779 344916743 /nfs/dbraw/zinc/91/67/43/344916743.db2.gz KAZQLXUKINTMLC-SSDOTTSWSA-N 0 1 200.238 -0.376 10 0 BBAEMN C[C@H]1CN(C)CCCN1S(C)(=O)=O ZINC000235666124 344974351 /nfs/dbraw/zinc/97/43/51/344974351.db2.gz NBIOCUHITNPTJK-QMMMGPOBSA-N 0 1 206.311 -0.028 10 0 BBAEMN C[C@H]1C[N@@H+](C)CCCN1S(C)(=O)=O ZINC000235666124 344974349 /nfs/dbraw/zinc/97/43/49/344974349.db2.gz NBIOCUHITNPTJK-QMMMGPOBSA-N 0 1 206.311 -0.028 10 0 BBAEMN C[C@H]1CN(C)CCCN1S(N)(=O)=O ZINC000235666153 344974516 /nfs/dbraw/zinc/97/45/16/344974516.db2.gz XZTTUACOXKSVDT-ZETCQYMHSA-N 0 1 207.299 -0.784 10 0 BBAEMN C[C@H]1C[N@@H+](C)CCCN1S(N)(=O)=O ZINC000235666153 344974514 /nfs/dbraw/zinc/97/45/14/344974514.db2.gz XZTTUACOXKSVDT-ZETCQYMHSA-N 0 1 207.299 -0.784 10 0 BBAEMN C[C@H]1C[N@@H+](C)CCN1C(=O)CC(=O)[O-] ZINC000235716219 345793581 /nfs/dbraw/zinc/79/35/81/345793581.db2.gz KAZQLXUKINTMLC-ZETCQYMHSA-N 0 1 200.238 -0.376 10 0 BBAEMN C[C@H]1C[N@H+](C)CCN1C(=O)CC(=O)[O-] ZINC000235716219 345793579 /nfs/dbraw/zinc/79/35/79/345793579.db2.gz KAZQLXUKINTMLC-ZETCQYMHSA-N 0 1 200.238 -0.376 10 0 BBAEMN C[C@@]([NH3+])(C(=O)[N-]S(C)(=O)=O)C1CC1 ZINC000235724406 345807226 /nfs/dbraw/zinc/80/72/26/345807226.db2.gz VMTFBFAOGYEDCP-ZETCQYMHSA-N 0 1 206.267 -0.810 10 0 BBAEMN Cc1cnn(CCNC(=O)[C@@H]2CNCCO2)c1 ZINC000235940175 488032112 /nfs/dbraw/zinc/03/21/12/488032112.db2.gz JDNMRUOLSFZZQE-JTQLQIEISA-N 0 1 238.291 -0.704 10 0 BBAEMN Cc1nnc(NC[C@@H]2COCCN2)nc1C ZINC000235949822 566372425 /nfs/dbraw/zinc/37/24/25/566372425.db2.gz DYYJEVVIIFWGEC-SECBINFHSA-N 0 1 223.280 -0.111 10 0 BBAEMN Cc1nnc(NC[C@H]2COCCN2)nc1C ZINC000235951119 488032572 /nfs/dbraw/zinc/03/25/72/488032572.db2.gz DYYJEVVIIFWGEC-VIFPVBQESA-N 0 1 223.280 -0.111 10 0 BBAEMN Cc1nnc2c(NC[C@@H]3COCCN3)nccn12 ZINC000235964180 488033893 /nfs/dbraw/zinc/03/38/93/488033893.db2.gz CZCBFNSJPFMBFI-SECBINFHSA-N 0 1 248.290 -0.167 10 0 BBAEMN Cc1nnc2c(NC[C@H]3COCCN3)nccn12 ZINC000235964340 488033712 /nfs/dbraw/zinc/03/37/12/488033712.db2.gz CZCBFNSJPFMBFI-VIFPVBQESA-N 0 1 248.290 -0.167 10 0 BBAEMN Cc1cc(NC[C@@H]2COCCN2)n2ncnc2n1 ZINC000235968285 488033529 /nfs/dbraw/zinc/03/35/29/488033529.db2.gz YBMXIBLMTXABEH-SECBINFHSA-N 0 1 248.290 -0.167 10 0 BBAEMN Cc1cc(NC[C@H]2COCCN2)n2ncnc2n1 ZINC000235969632 488034698 /nfs/dbraw/zinc/03/46/98/488034698.db2.gz YBMXIBLMTXABEH-VIFPVBQESA-N 0 1 248.290 -0.167 10 0 BBAEMN O=c1[nH]ncc(NC[C@@H]2COCCN2)c1Cl ZINC000236058065 488038808 /nfs/dbraw/zinc/03/88/08/488038808.db2.gz VKAGQPWAUWQFHA-ZCFIWIBFSA-N 0 1 244.682 -0.176 10 0 BBAEMN O=c1[nH]ncc(NC[C@H]2COCCN2)c1Cl ZINC000236058301 488039070 /nfs/dbraw/zinc/03/90/70/488039070.db2.gz VKAGQPWAUWQFHA-LURJTMIESA-N 0 1 244.682 -0.176 10 0 BBAEMN Cn1nnc(Br)c1C1(O)CNC1 ZINC000236078711 346188951 /nfs/dbraw/zinc/18/89/51/346188951.db2.gz DXCPCZGTDHYIML-UHFFFAOYSA-N 0 1 233.069 -0.632 10 0 BBAEMN Cn1ccnc(NC[C@@H]2COCCN2)c1=O ZINC000236089022 488041110 /nfs/dbraw/zinc/04/11/10/488041110.db2.gz VSAYCAMCYCKQJK-MRVPVSSYSA-N 0 1 224.264 -0.819 10 0 BBAEMN Cn1ccnc(NC[C@H]2COCCN2)c1=O ZINC000236089134 488040625 /nfs/dbraw/zinc/04/06/25/488040625.db2.gz VSAYCAMCYCKQJK-QMMMGPOBSA-N 0 1 224.264 -0.819 10 0 BBAEMN Cn1ncc2c1ncnc2NC[C@@H]1COCCN1 ZINC000236111903 488042057 /nfs/dbraw/zinc/04/20/57/488042057.db2.gz UBTALBOYHIYELC-MRVPVSSYSA-N 0 1 248.290 -0.236 10 0 BBAEMN Cn1ncc2c1ncnc2NC[C@H]1COCCN1 ZINC000236112159 488042092 /nfs/dbraw/zinc/04/20/92/488042092.db2.gz UBTALBOYHIYELC-QMMMGPOBSA-N 0 1 248.290 -0.236 10 0 BBAEMN Cn1nnc(CC(=O)c2ccncn2)n1 ZINC000236121056 346193362 /nfs/dbraw/zinc/19/33/62/346193362.db2.gz OWXSJDZPCUXFHP-UHFFFAOYSA-N 0 1 204.193 -0.575 10 0 BBAEMN Cn1nnc(CC(=O)c2cncnc2)n1 ZINC000236121258 346194064 /nfs/dbraw/zinc/19/40/64/346194064.db2.gz UUAIJIQAJICIDK-UHFFFAOYSA-N 0 1 204.193 -0.575 10 0 BBAEMN Cn1nnc(Br)c1/C=C(/[NH3+])C(=O)[O-] ZINC000236144517 346197287 /nfs/dbraw/zinc/19/72/87/346197287.db2.gz PHGHDDCKIWSBEX-NSCUHMNNSA-N 0 1 247.052 -0.038 10 0 BBAEMN Cn1cnc(Cn2c(=O)[nH][nH]c2=S)n1 ZINC000236149265 344303467 /nfs/dbraw/zinc/30/34/67/344303467.db2.gz WKQJPRAIFNTDGB-UHFFFAOYSA-N 0 1 212.238 -0.963 10 0 BBAEMN NC(=O)CNc1[nH+]cc(N)cc1C(=O)[O-] ZINC000236198974 344315020 /nfs/dbraw/zinc/31/50/20/344315020.db2.gz DPMBAZRWVOOJQD-UHFFFAOYSA-N 0 1 210.193 -0.741 10 0 BBAEMN NC(=O)c1cc(NC[C@@H]2COCCN2)ccn1 ZINC000236203141 635597593 /nfs/dbraw/zinc/59/75/93/635597593.db2.gz BWDSKPDGYIZSRN-SECBINFHSA-N 0 1 236.275 -0.419 10 0 BBAEMN NC(=O)c1cc(NC[C@H]2COCCN2)ccn1 ZINC000236205740 635597640 /nfs/dbraw/zinc/59/76/40/635597640.db2.gz BWDSKPDGYIZSRN-VIFPVBQESA-N 0 1 236.275 -0.419 10 0 BBAEMN NS(=O)(=O)Nc1nccc(Cl)n1 ZINC000236286092 350732948 /nfs/dbraw/zinc/73/29/48/350732948.db2.gz OAEPXSOPYKMDCN-UHFFFAOYSA-N 0 1 208.630 -0.255 10 0 BBAEMN O=C1OCCCN1C[C@@H]1COCCN1 ZINC000236414520 346237897 /nfs/dbraw/zinc/23/78/97/346237897.db2.gz BCDNDHSMYPDXAI-MRVPVSSYSA-N 0 1 200.238 -0.183 10 0 BBAEMN O=C1OCCCN1C[C@H]1COCCN1 ZINC000236414527 346237984 /nfs/dbraw/zinc/23/79/84/346237984.db2.gz BCDNDHSMYPDXAI-QMMMGPOBSA-N 0 1 200.238 -0.183 10 0 BBAEMN C[C@H]1CN(C(=O)CN2CCCCC2=O)CCN1 ZINC000237595218 177216436 /nfs/dbraw/zinc/21/64/36/177216436.db2.gz JHKDHUYRBRGKPR-JTQLQIEISA-N 0 1 239.319 -0.181 10 0 BBAEMN CC[C@@H]1C(=O)Nc2[nH]c(O)c(C)c2C1=O ZINC000238299331 344385473 /nfs/dbraw/zinc/38/54/73/344385473.db2.gz DOOYPMDYFWMLAR-NGJCXOISSA-N 0 1 208.217 -0.098 10 0 BBAEMN CNC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O ZINC000238309572 387032038 /nfs/dbraw/zinc/03/20/38/387032038.db2.gz ARNPTEOSXJCYFD-HTQZYQBOSA-N 0 1 210.237 -0.892 10 0 BBAEMN CNC(=O)[C@@H](Cc1c[nH]cn1)NC(C)=O ZINC000238309572 387032032 /nfs/dbraw/zinc/03/20/32/387032032.db2.gz ARNPTEOSXJCYFD-HTQZYQBOSA-N 0 1 210.237 -0.892 10 0 BBAEMN CNC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O ZINC000238309577 387032391 /nfs/dbraw/zinc/03/23/91/387032391.db2.gz ARNPTEOSXJCYFD-JGVFFNPUSA-N 0 1 210.237 -0.892 10 0 BBAEMN CNC(=O)[C@@H](Cc1c[nH]cn1)NC(C)=O ZINC000238309577 387032388 /nfs/dbraw/zinc/03/23/88/387032388.db2.gz ARNPTEOSXJCYFD-JGVFFNPUSA-N 0 1 210.237 -0.892 10 0 BBAEMN CNC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O ZINC000238324275 387033314 /nfs/dbraw/zinc/03/33/14/387033314.db2.gz ARNPTEOSXJCYFD-SFYZADRCSA-N 0 1 210.237 -0.892 10 0 BBAEMN CNC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O ZINC000238324275 387033312 /nfs/dbraw/zinc/03/33/12/387033312.db2.gz ARNPTEOSXJCYFD-SFYZADRCSA-N 0 1 210.237 -0.892 10 0 BBAEMN CNC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O ZINC000238324286 387032089 /nfs/dbraw/zinc/03/20/89/387032089.db2.gz ARNPTEOSXJCYFD-YUMQZZPRSA-N 0 1 210.237 -0.892 10 0 BBAEMN CNC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O ZINC000238324286 387032087 /nfs/dbraw/zinc/03/20/87/387032087.db2.gz ARNPTEOSXJCYFD-YUMQZZPRSA-N 0 1 210.237 -0.892 10 0 BBAEMN COC(=O)CN1CCCN[C@@H](C)C1=O ZINC000238366759 345030553 /nfs/dbraw/zinc/03/05/53/345030553.db2.gz OMUCQTQUBDTDAD-ZETCQYMHSA-N 0 1 200.238 -0.630 10 0 BBAEMN COC(=O)CN1CCCN[C@H](C)C1=O ZINC000238366772 360950220 /nfs/dbraw/zinc/95/02/20/360950220.db2.gz OMUCQTQUBDTDAD-SSDOTTSWSA-N 0 1 200.238 -0.630 10 0 BBAEMN COC1=C(C(=O)[O-])S[C@@H]2[C@H]([NH3+])C(=O)N2C1 ZINC000238386432 174012489 /nfs/dbraw/zinc/01/24/89/174012489.db2.gz CNLVXKVRXZKKOV-CLZZGJSISA-N 0 1 230.245 -0.829 10 0 BBAEMN N[C@@H](CO)C(=O)NCc1cccs1 ZINC000238579526 642821228 /nfs/dbraw/zinc/82/12/28/642821228.db2.gz PVGIZVNLBKYQON-ZETCQYMHSA-N 0 1 200.263 -0.316 10 0 BBAEMN COC(=O)[C@@H]1CCCN([C@H]2CCNC2=O)C1 ZINC000245678263 373850852 /nfs/dbraw/zinc/85/08/52/373850852.db2.gz ITAUUWPWTYSNSZ-BDAKNGLRSA-N 0 1 226.276 -0.240 10 0 BBAEMN CCN1CCCC[C@H]1C(=O)N[C@H](C)C(N)=O ZINC000245900981 398118780 /nfs/dbraw/zinc/11/87/80/398118780.db2.gz KWNAKLRMXREZII-BDAKNGLRSA-N 0 1 227.308 -0.149 10 0 BBAEMN CCN1CCCC[C@@H]1C(=O)N[C@H](C)C(N)=O ZINC000245900984 398118744 /nfs/dbraw/zinc/11/87/44/398118744.db2.gz KWNAKLRMXREZII-RKDXNWHRSA-N 0 1 227.308 -0.149 10 0 BBAEMN CNC(=O)CN1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000246085599 388616618 /nfs/dbraw/zinc/61/66/18/388616618.db2.gz GDDPVVXXIWTKTP-GHMZBOCLSA-N 0 1 241.335 -0.615 10 0 BBAEMN CNC(=O)CN1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000246085606 388616531 /nfs/dbraw/zinc/61/65/31/388616531.db2.gz GDDPVVXXIWTKTP-WDEREUQCSA-N 0 1 241.335 -0.615 10 0 BBAEMN NC(=O)NC(=O)CN1CCN2CCCC[C@@H]2C1 ZINC000246239129 388022984 /nfs/dbraw/zinc/02/29/84/388022984.db2.gz ULMADVSHDAHVKQ-SECBINFHSA-N 0 1 240.307 -0.649 10 0 BBAEMN CNC(=O)CN1CCN2CCCC[C@H]2C1 ZINC000246832084 359168634 /nfs/dbraw/zinc/16/86/34/359168634.db2.gz ODWFQDDAXYRQTM-JTQLQIEISA-N 0 1 211.309 -0.098 10 0 BBAEMN C[C@H](O)CN1CCN(CC(=O)N(C)C)C[C@H]1C ZINC000247073542 359192696 /nfs/dbraw/zinc/19/26/96/359192696.db2.gz GRCOGFFXFXCZHD-MNOVXSKESA-N 0 1 243.351 -0.539 10 0 BBAEMN C[C@H](O)CN1CCN(CC(=O)N(C)C)C[C@@H]1C ZINC000247073565 359192461 /nfs/dbraw/zinc/19/24/61/359192461.db2.gz GRCOGFFXFXCZHD-QWRGUYRKSA-N 0 1 243.351 -0.539 10 0 BBAEMN CN1CCO[C@@H]2CN(c3ncccn3)C[C@@H]21 ZINC000248019340 719367447 /nfs/dbraw/zinc/36/74/47/719367447.db2.gz HENPSYWQATYYNC-VHSXEESVSA-N 0 1 220.276 -0.004 10 0 BBAEMN OC[C@H]1C[C@@H](O)CN1CCOCC(F)(F)F ZINC000248393970 135001235 /nfs/dbraw/zinc/00/12/35/135001235.db2.gz MMYGMOSFUXYKFL-HTQZYQBOSA-N 0 1 243.225 -0.007 10 0 BBAEMN OC[C@H]1C[C@H](O)CN1CCOCC(F)(F)F ZINC000248393972 135001898 /nfs/dbraw/zinc/00/18/98/135001898.db2.gz MMYGMOSFUXYKFL-SFYZADRCSA-N 0 1 243.225 -0.007 10 0 BBAEMN COC(CN1CCN(C[C@H](C)O)[C@H](C)C1)OC ZINC000248738279 644695597 /nfs/dbraw/zinc/69/55/97/644695597.db2.gz QLVWCXTXPWMPBR-MNOVXSKESA-N 0 1 246.351 -0.008 10 0 BBAEMN COC(CN1CCN(C[C@H](C)O)[C@@H](C)C1)OC ZINC000248738284 644695721 /nfs/dbraw/zinc/69/57/21/644695721.db2.gz QLVWCXTXPWMPBR-QWRGUYRKSA-N 0 1 246.351 -0.008 10 0 BBAEMN CC(C)N1CC[C@H](N2C[C@@H](O)C[C@@H]2CO)C1=O ZINC000249270993 135036844 /nfs/dbraw/zinc/03/68/44/135036844.db2.gz BEJHCODJICNWJI-VWYCJHECSA-N 0 1 242.319 -0.577 10 0 BBAEMN CC(C)N(C)C(=O)[C@H](C)N1C[C@@H](O)C[C@@H]1CO ZINC000249279768 534989633 /nfs/dbraw/zinc/98/96/33/534989633.db2.gz GAGUSYVHFNAHQF-AXFHLTTASA-N 0 1 244.335 -0.331 10 0 BBAEMN CC[C@H](C)NC(=O)[C@H](C)N1C[C@@H](O)C[C@@H]1CO ZINC000249286792 536163850 /nfs/dbraw/zinc/16/38/50/536163850.db2.gz IVQMMFMYVCPGCZ-MMWGEVLESA-N 0 1 244.335 -0.283 10 0 BBAEMN CCCNC(=O)[C@H](C)N1C[C@@H](O)C[C@@H]1CO ZINC000249298732 135042844 /nfs/dbraw/zinc/04/28/44/135042844.db2.gz NOGHRYZHFNCASL-AEJSXWLSSA-N 0 1 230.308 -0.671 10 0 BBAEMN CC(C)CNC(=O)[C@H](C)N1C[C@@H](O)C[C@@H]1CO ZINC000249352105 135036713 /nfs/dbraw/zinc/03/67/13/135036713.db2.gz QECIHEAYWAVLRI-AXFHLTTASA-N 0 1 244.335 -0.425 10 0 BBAEMN C[C@H](C(=O)NC(C)(C)C)N1C[C@@H](O)C[C@@H]1CO ZINC000249369721 135036885 /nfs/dbraw/zinc/03/68/85/135036885.db2.gz WKBALMYXNMBUQC-BBBLOLIVSA-N 0 1 244.335 -0.283 10 0 BBAEMN CCCCNC(=O)[C@H](C)N1C[C@@H](O)C[C@@H]1CO ZINC000249375147 135037932 /nfs/dbraw/zinc/03/79/32/135037932.db2.gz YCFBSTSKEBVKHZ-AXFHLTTASA-N 0 1 244.335 -0.281 10 0 BBAEMN CCCCNC(=O)[C@H](C)[N@H+]1C[C@@H](O)C[C@@H]1CO ZINC000249375147 135037930 /nfs/dbraw/zinc/03/79/30/135037930.db2.gz YCFBSTSKEBVKHZ-AXFHLTTASA-N 0 1 244.335 -0.281 10 0 BBAEMN CCN(CC)C(=O)[C@H](C)N1C[C@@H](O)C[C@@H]1CO ZINC000249379804 135037971 /nfs/dbraw/zinc/03/79/71/135037971.db2.gz ZKLRDKQYVRSBMT-AXFHLTTASA-N 0 1 244.335 -0.329 10 0 BBAEMN CCCN(C)[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000250019496 362725554 /nfs/dbraw/zinc/72/55/54/362725554.db2.gz MYTNDPUOXMLVEM-HTQZYQBOSA-N 0 1 206.311 -0.548 10 0 BBAEMN CCCN(C)[C@H]1CS(=O)(=O)C[C@H]1N ZINC000250019501 362726388 /nfs/dbraw/zinc/72/63/88/362726388.db2.gz MYTNDPUOXMLVEM-SFYZADRCSA-N 0 1 206.311 -0.548 10 0 BBAEMN CCN(C1CC1)[C@H]1CS(=O)(=O)C[C@H]1N ZINC000250091064 362786722 /nfs/dbraw/zinc/78/67/22/362786722.db2.gz WTZPDXHJIMCWEG-BDAKNGLRSA-N 0 1 218.322 -0.405 10 0 BBAEMN CCN(C1CC1)[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000250091066 362787023 /nfs/dbraw/zinc/78/70/23/362787023.db2.gz WTZPDXHJIMCWEG-RKDXNWHRSA-N 0 1 218.322 -0.405 10 0 BBAEMN COC(=O)[C@@H]1CCN(C[C@H]2CNC(=O)O2)C1 ZINC000250363109 259640422 /nfs/dbraw/zinc/64/04/22/259640422.db2.gz GYDXPZUOSXALLO-HTQZYQBOSA-N 0 1 228.248 -0.410 10 0 BBAEMN COC(=O)[C@H]1CCN(C[C@H]2CNC(=O)O2)C1 ZINC000250363113 388788899 /nfs/dbraw/zinc/78/88/99/388788899.db2.gz GYDXPZUOSXALLO-JGVFFNPUSA-N 0 1 228.248 -0.410 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@H]1CCC[C@H]1O ZINC000250441338 632542537 /nfs/dbraw/zinc/54/25/37/632542537.db2.gz AVDNDBBECWDZMF-HRDYMLBCSA-N 0 1 216.281 -0.763 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H]1CCC[C@H]1O ZINC000250441342 644758656 /nfs/dbraw/zinc/75/86/56/644758656.db2.gz AVDNDBBECWDZMF-XHNCKOQMSA-N 0 1 216.281 -0.763 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@H]1CCCC[C@H]1O ZINC000250456024 632541522 /nfs/dbraw/zinc/54/15/22/632541522.db2.gz IHSKRUSGRPVVML-KXUCPTDWSA-N 0 1 230.308 -0.373 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H]1CCCC[C@H]1O ZINC000250456025 632542062 /nfs/dbraw/zinc/54/20/62/632542062.db2.gz IHSKRUSGRPVVML-LPEHRKFASA-N 0 1 230.308 -0.373 10 0 BBAEMN CN(CC1CC1)[C@H]1CS(=O)(=O)C[C@H]1N ZINC000250491547 362805903 /nfs/dbraw/zinc/80/59/03/362805903.db2.gz YFEOSAQLIRKXHH-BDAKNGLRSA-N 0 1 218.322 -0.548 10 0 BBAEMN CN(CC1CC1)[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000250491968 362806297 /nfs/dbraw/zinc/80/62/97/362806297.db2.gz YFEOSAQLIRKXHH-RKDXNWHRSA-N 0 1 218.322 -0.548 10 0 BBAEMN CN(C1CC1)[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000250498316 362805915 /nfs/dbraw/zinc/80/59/15/362805915.db2.gz ZTSLIKVUSAQVBB-HTQZYQBOSA-N 0 1 204.295 -0.795 10 0 BBAEMN CN(C1CC1)[C@H]1CS(=O)(=O)C[C@H]1N ZINC000250498317 362805924 /nfs/dbraw/zinc/80/59/24/362805924.db2.gz ZTSLIKVUSAQVBB-SFYZADRCSA-N 0 1 204.295 -0.795 10 0 BBAEMN CCOC[C@H](C)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000250530181 643376133 /nfs/dbraw/zinc/37/61/33/643376133.db2.gz RQCPGWYDGWXACU-DJLDLDEBSA-N 0 1 237.321 -0.841 10 0 BBAEMN CC(C)N(C)[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000250537435 362808877 /nfs/dbraw/zinc/80/88/77/362808877.db2.gz ZJWQAQXYDYBORZ-HTQZYQBOSA-N 0 1 206.311 -0.549 10 0 BBAEMN CC(C)N(C)[C@H]1CS(=O)(=O)C[C@H]1N ZINC000250537439 362808650 /nfs/dbraw/zinc/80/86/50/362808650.db2.gz ZJWQAQXYDYBORZ-SFYZADRCSA-N 0 1 206.311 -0.549 10 0 BBAEMN CC(C)CN(C)[C@H]1CS(=O)(=O)C[C@H]1N ZINC000250589184 362811091 /nfs/dbraw/zinc/81/10/91/362811091.db2.gz JQRVSPYMYFCCHH-BDAKNGLRSA-N 0 1 220.338 -0.302 10 0 BBAEMN CC(C)CN(C)[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000250589188 362810650 /nfs/dbraw/zinc/81/06/50/362810650.db2.gz JQRVSPYMYFCCHH-RKDXNWHRSA-N 0 1 220.338 -0.302 10 0 BBAEMN C[N@H+]1CC[C@@H](N2CCOC[C@H]2C(=O)[O-])C1 ZINC000250608437 362811820 /nfs/dbraw/zinc/81/18/20/362811820.db2.gz LYROJHNVULBQGD-BDAKNGLRSA-N 0 1 214.265 -0.524 10 0 BBAEMN C[N@H+]1CC[C@H](N2CCOC[C@H]2C(=O)[O-])C1 ZINC000250608439 362811632 /nfs/dbraw/zinc/81/16/32/362811632.db2.gz LYROJHNVULBQGD-IUCAKERBSA-N 0 1 214.265 -0.524 10 0 BBAEMN CN1CC[C@@H]([N@H+]2CCC[C@H]2C(=O)[O-])C1=O ZINC000250643370 362814835 /nfs/dbraw/zinc/81/48/35/362814835.db2.gz UMIUOAIWDJEIRI-SFYZADRCSA-N 0 1 212.249 -0.234 10 0 BBAEMN CN1CC[C@H]([N@H+]2CCC[C@H]2C(=O)[O-])C1=O ZINC000250643372 362814727 /nfs/dbraw/zinc/81/47/27/362814727.db2.gz UMIUOAIWDJEIRI-YUMQZZPRSA-N 0 1 212.249 -0.234 10 0 BBAEMN O=C(NCc1nn[nH]n1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250652405 364171319 /nfs/dbraw/zinc/17/13/19/364171319.db2.gz MOSXTAOWHXTJLJ-KVSKUHBBSA-N 0 1 207.237 -0.138 10 0 BBAEMN O=C(N[C@@H]1CCC[C@H](O)C1)[C@H]1CNCCO1 ZINC000250662661 487738436 /nfs/dbraw/zinc/73/84/36/487738436.db2.gz QRMRTGKIPXGDFA-KXUCPTDWSA-N 0 1 228.292 -0.606 10 0 BBAEMN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@H]1CNCCO1 ZINC000250662662 487738459 /nfs/dbraw/zinc/73/84/59/487738459.db2.gz QRMRTGKIPXGDFA-OPRDCNLKSA-N 0 1 228.292 -0.606 10 0 BBAEMN CN1CCN([C@H](C[NH3+])C(=O)[O-])CC1(C)C ZINC000250786355 362820918 /nfs/dbraw/zinc/82/09/18/362820918.db2.gz GHAWDROGHPZMDU-MRVPVSSYSA-N 0 1 215.297 -0.576 10 0 BBAEMN O=C([O-])[C@@H]1CC[N@H+]([C@H]2CCS(=O)(=O)C2)C1 ZINC000250875247 362824690 /nfs/dbraw/zinc/82/46/90/362824690.db2.gz TZKONQANDSJTLQ-SFYZADRCSA-N 0 1 233.289 -0.420 10 0 BBAEMN O=C([O-])[C@H]1CC[N@H+]([C@H]2CCS(=O)(=O)C2)C1 ZINC000250875249 362824708 /nfs/dbraw/zinc/82/47/08/362824708.db2.gz TZKONQANDSJTLQ-YUMQZZPRSA-N 0 1 233.289 -0.420 10 0 BBAEMN O=C([O-])[C@@H]1C[NH2+]CCN1[C@H]1CCSC1 ZINC000250887164 350886785 /nfs/dbraw/zinc/88/67/85/350886785.db2.gz WRHCXJAYCNYCKJ-YUMQZZPRSA-N 0 1 216.306 -0.150 10 0 BBAEMN O=C([O-])[C@@H]1CNCC[N@H+]1[C@H]1CCSC1 ZINC000250887164 350886780 /nfs/dbraw/zinc/88/67/80/350886780.db2.gz WRHCXJAYCNYCKJ-YUMQZZPRSA-N 0 1 216.306 -0.150 10 0 BBAEMN C[C@H]([C@H](C)O)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000251025538 362833293 /nfs/dbraw/zinc/83/32/93/362833293.db2.gz FNISYKSXYTXSFL-CSMHCCOUSA-N 0 1 202.254 -0.886 10 0 BBAEMN C[C@H]([C@H](C)O)[N@H+]1CCNC[C@H]1C(=O)[O-] ZINC000251025538 362833286 /nfs/dbraw/zinc/83/32/86/362833286.db2.gz FNISYKSXYTXSFL-CSMHCCOUSA-N 0 1 202.254 -0.886 10 0 BBAEMN C[C@H](O)[C@H](C)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000251025541 362833961 /nfs/dbraw/zinc/83/39/61/362833961.db2.gz FNISYKSXYTXSFL-FXQIFTODSA-N 0 1 202.254 -0.886 10 0 BBAEMN C[C@H](O)[C@H](C)[N@H+]1CCNC[C@H]1C(=O)[O-] ZINC000251025541 362833959 /nfs/dbraw/zinc/83/39/59/362833959.db2.gz FNISYKSXYTXSFL-FXQIFTODSA-N 0 1 202.254 -0.886 10 0 BBAEMN CNC(=O)[C@H](C)[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000251025923 362833617 /nfs/dbraw/zinc/83/36/17/362833617.db2.gz GSXQXPNVYMKOLY-BQBZGAKWSA-N 0 1 200.238 -0.330 10 0 BBAEMN CNC(=O)[C@@H](C)[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000251025924 362833737 /nfs/dbraw/zinc/83/37/37/362833737.db2.gz GSXQXPNVYMKOLY-RQJHMYQMSA-N 0 1 200.238 -0.330 10 0 BBAEMN CC[C@H](COC)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000251031810 644790246 /nfs/dbraw/zinc/79/02/46/644790246.db2.gz ALFPWAMGIKJECS-IWSPIJDZSA-N 0 1 237.321 -0.841 10 0 BBAEMN COC(=O)[C@H](C)CN1CCC[C@H]1C(N)=O ZINC000251099714 135064533 /nfs/dbraw/zinc/06/45/33/135064533.db2.gz MOMHRBJHWBKXDX-SFYZADRCSA-N 0 1 214.265 -0.255 10 0 BBAEMN COC(=O)[C@@H](C)CN1CCC[C@H]1C(N)=O ZINC000251099715 135064127 /nfs/dbraw/zinc/06/41/27/135064127.db2.gz MOMHRBJHWBKXDX-YUMQZZPRSA-N 0 1 214.265 -0.255 10 0 BBAEMN CC[C@H](C(N)=S)N1CCNC(=O)[C@H]1C ZINC000251239490 388274516 /nfs/dbraw/zinc/27/45/16/388274516.db2.gz IQFRBRLTWOANJS-RNFRBKRXSA-N 0 1 215.322 -0.129 10 0 BBAEMN CC[C@H](C(N)=S)[N@H+]1CCNC(=O)[C@H]1C ZINC000251239490 388274515 /nfs/dbraw/zinc/27/45/15/388274515.db2.gz IQFRBRLTWOANJS-RNFRBKRXSA-N 0 1 215.322 -0.129 10 0 BBAEMN CC[C@@H](C(N)=S)N1CCNC(=O)[C@H]1C ZINC000251239494 388274271 /nfs/dbraw/zinc/27/42/71/388274271.db2.gz IQFRBRLTWOANJS-RQJHMYQMSA-N 0 1 215.322 -0.129 10 0 BBAEMN CC[C@@H](C(N)=S)[N@H+]1CCNC(=O)[C@H]1C ZINC000251239494 388274269 /nfs/dbraw/zinc/27/42/69/388274269.db2.gz IQFRBRLTWOANJS-RQJHMYQMSA-N 0 1 215.322 -0.129 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CCCS(=O)(=O)C1 ZINC000251543158 362886365 /nfs/dbraw/zinc/88/63/65/362886365.db2.gz KCDRQBHZJWXZMX-SFYZADRCSA-N 0 1 235.305 -0.032 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@@H+](C)[C@H]1CCCS(=O)(=O)C1 ZINC000251543168 362886141 /nfs/dbraw/zinc/88/61/41/362886141.db2.gz KCDRQBHZJWXZMX-YUMQZZPRSA-N 0 1 235.305 -0.032 10 0 BBAEMN COC[C@H](N)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000251583255 644810363 /nfs/dbraw/zinc/81/03/63/644810363.db2.gz FDENZBLOXOGDAS-HLTSFMKQSA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000251611055 644811275 /nfs/dbraw/zinc/81/12/75/644811275.db2.gz PQWPDAQMGKYOQO-HRDYMLBCSA-N 0 1 216.281 -0.356 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000251611061 644811838 /nfs/dbraw/zinc/81/18/38/644811838.db2.gz PQWPDAQMGKYOQO-XHNCKOQMSA-N 0 1 216.281 -0.356 10 0 BBAEMN C[C@@H]1CN([C@H](C[NH3+])C(=O)[O-])CCN1C ZINC000251632887 350900293 /nfs/dbraw/zinc/90/02/93/350900293.db2.gz FNHVPWCDACIQSI-HTQZYQBOSA-N 0 1 201.270 -0.966 10 0 BBAEMN C[C@H]1CN([C@H](C[NH3+])C(=O)[O-])CCN1C ZINC000251633666 362893550 /nfs/dbraw/zinc/89/35/50/362893550.db2.gz FNHVPWCDACIQSI-JGVFFNPUSA-N 0 1 201.270 -0.966 10 0 BBAEMN CC[C@@H]1C(=O)NCCN1[C@H](C)C(N)=S ZINC000251719188 362900728 /nfs/dbraw/zinc/90/07/28/362900728.db2.gz RTSQCKXIMYHXMY-RNFRBKRXSA-N 0 1 215.322 -0.129 10 0 BBAEMN CC[C@H]1C(=O)NCCN1[C@H](C)C(N)=S ZINC000251719190 362900926 /nfs/dbraw/zinc/90/09/26/362900926.db2.gz RTSQCKXIMYHXMY-RQJHMYQMSA-N 0 1 215.322 -0.129 10 0 BBAEMN C[C@@H]1C[N@H+]([C@H](CN)C(=O)[O-])CCCO1 ZINC000251735645 362902195 /nfs/dbraw/zinc/90/21/95/362902195.db2.gz KOAFRBOQYGIECV-HTQZYQBOSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@@H]1C[N@@H+]([C@H](CN)C(=O)[O-])CCCO1 ZINC000251735645 362902192 /nfs/dbraw/zinc/90/21/92/362902192.db2.gz KOAFRBOQYGIECV-HTQZYQBOSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@H]1C[N@H+]([C@H](CN)C(=O)[O-])CCCO1 ZINC000251735649 362901530 /nfs/dbraw/zinc/90/15/30/362901530.db2.gz KOAFRBOQYGIECV-JGVFFNPUSA-N 0 1 202.254 -0.491 10 0 BBAEMN C[C@H]1C[N@@H+]([C@H](CN)C(=O)[O-])CCCO1 ZINC000251735649 362901523 /nfs/dbraw/zinc/90/15/23/362901523.db2.gz KOAFRBOQYGIECV-JGVFFNPUSA-N 0 1 202.254 -0.491 10 0 BBAEMN COC(=O)[C@@H]1CN([C@H]2CC(=O)NC2=O)C[C@@H]1C ZINC000251826783 644825614 /nfs/dbraw/zinc/82/56/14/644825614.db2.gz PGLZAEWNHCFOCE-RNJXMRFFSA-N 0 1 240.259 -0.858 10 0 BBAEMN CC[C@H](C)N(C)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000251862101 350905568 /nfs/dbraw/zinc/90/55/68/350905568.db2.gz ONGLIEBYHOLJLQ-CIUDSAMLSA-N 0 1 220.338 -0.159 10 0 BBAEMN CC[C@H](C)N(C)[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000251862104 350905764 /nfs/dbraw/zinc/90/57/64/350905764.db2.gz ONGLIEBYHOLJLQ-DJLDLDEBSA-N 0 1 220.338 -0.159 10 0 BBAEMN CC[C@H](C)N(C)[C@H]1CS(=O)(=O)C[C@H]1N ZINC000251862107 362969907 /nfs/dbraw/zinc/96/99/07/362969907.db2.gz ONGLIEBYHOLJLQ-YIZRAAEISA-N 0 1 220.338 -0.159 10 0 BBAEMN COC(=O)[C@@H]1CN([C@H](C)C(N)=O)C[C@@H]1C ZINC000251900094 644830144 /nfs/dbraw/zinc/83/01/44/644830144.db2.gz WIGWHGDJYBVRBM-XLPZGREQSA-N 0 1 214.265 -0.399 10 0 BBAEMN C[C@@H]1CCCN1[C@H]1CS(=O)(=O)C[C@H]1N ZINC000252211425 363220309 /nfs/dbraw/zinc/22/03/09/363220309.db2.gz WKYBKJMWOZQDTD-HLTSFMKQSA-N 0 1 218.322 -0.405 10 0 BBAEMN C[C@@H]1CCCN1[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000252211427 363220271 /nfs/dbraw/zinc/22/02/71/363220271.db2.gz WKYBKJMWOZQDTD-IWSPIJDZSA-N 0 1 218.322 -0.405 10 0 BBAEMN C[C@@H]1CCCN1[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000252211429 363220111 /nfs/dbraw/zinc/22/01/11/363220111.db2.gz WKYBKJMWOZQDTD-VGMNWLOBSA-N 0 1 218.322 -0.405 10 0 BBAEMN C[C@H](CC(N)=S)N1CCNC(=O)[C@H]1C ZINC000252413228 363239310 /nfs/dbraw/zinc/23/93/10/363239310.db2.gz CJCMNXFBKNVLNC-RNFRBKRXSA-N 0 1 215.322 -0.129 10 0 BBAEMN C[C@@H](C[N@H+]1CCNC(=O)[C@H]1C)C(=O)[O-] ZINC000252417695 363238030 /nfs/dbraw/zinc/23/80/30/363238030.db2.gz TVKWTLOZVYWZBU-NKWVEPMBSA-N 0 1 200.238 -0.473 10 0 BBAEMN C[C@@H](CN1CCNC(=O)[C@H]1C)C(N)=S ZINC000252419333 363237496 /nfs/dbraw/zinc/23/74/96/363237496.db2.gz ZBPPLLTVPLNHCQ-NKWVEPMBSA-N 0 1 215.322 -0.271 10 0 BBAEMN C[C@H](CC(=O)[O-])[N@H+]1CCNC(=O)[C@H]1C ZINC000252419558 363237567 /nfs/dbraw/zinc/23/75/67/363237567.db2.gz ZYWOPKICENIVSI-RNFRBKRXSA-N 0 1 200.238 -0.330 10 0 BBAEMN CCN(C(C)C)[C@H]1CS(=O)(=O)C[C@H]1N ZINC000252433733 363248096 /nfs/dbraw/zinc/24/80/96/363248096.db2.gz BEOSXGSEAVYFAB-BDAKNGLRSA-N 0 1 220.338 -0.159 10 0 BBAEMN CCN(C(C)C)[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000252433734 363247484 /nfs/dbraw/zinc/24/74/84/363247484.db2.gz BEOSXGSEAVYFAB-RKDXNWHRSA-N 0 1 220.338 -0.159 10 0 BBAEMN C[C@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)[C@@H]1CCCO1 ZINC000252438885 644851517 /nfs/dbraw/zinc/85/15/17/644851517.db2.gz HXAHAELQHHHOBS-JLIMGVALSA-N 0 1 249.332 -0.699 10 0 BBAEMN C[C@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)[C@H]1CCCO1 ZINC000252438886 644851233 /nfs/dbraw/zinc/85/12/33/644851233.db2.gz HXAHAELQHHHOBS-SGIHWFKDSA-N 0 1 249.332 -0.699 10 0 BBAEMN C[C@H](C(=O)[O-])[C@H](C)[N@H+]1CCNC(=O)[C@H]1C ZINC000252598671 363982619 /nfs/dbraw/zinc/98/26/19/363982619.db2.gz KCCDXFDHHPWYKJ-BIIVOSGPSA-N 0 1 214.265 -0.084 10 0 BBAEMN C[C@H]([C@H](C)C(=O)[O-])[N@H+]1CCNC(=O)[C@H]1C ZINC000252598672 363982348 /nfs/dbraw/zinc/98/23/48/363982348.db2.gz KCCDXFDHHPWYKJ-XLPZGREQSA-N 0 1 214.265 -0.084 10 0 BBAEMN C[C@H](C(N)=O)[N@H+]1CC[C@@H](C(=O)[O-])[C@H]1C ZINC000252599377 363983555 /nfs/dbraw/zinc/98/35/55/363983555.db2.gz KSMFSCYSNJFSME-FSDSQADBSA-N 0 1 200.238 -0.345 10 0 BBAEMN C[C@H](C(N)=O)[N@H+]1CC[C@H](C(=O)[O-])[C@H]1C ZINC000252599378 363983747 /nfs/dbraw/zinc/98/37/47/363983747.db2.gz KSMFSCYSNJFSME-QYNIQEEDSA-N 0 1 200.238 -0.345 10 0 BBAEMN OC[C@H]1CN(C[C@H]2CCOC2)CCO1 ZINC000252659782 135094019 /nfs/dbraw/zinc/09/40/19/135094019.db2.gz JIWKICFXXVRPLB-NXEZZACHSA-N 0 1 201.266 -0.284 10 0 BBAEMN COC(=O)[C@@H]1CCCN(C[C@H]2CNC(=O)O2)C1 ZINC000252705474 644886665 /nfs/dbraw/zinc/88/66/65/644886665.db2.gz QJOXDEQGMDECJD-RKDXNWHRSA-N 0 1 242.275 -0.020 10 0 BBAEMN C[C@@H]1OCC[C@@H]1NC(=O)C[C@H]1COCCN1 ZINC000252737589 711450479 /nfs/dbraw/zinc/45/04/79/711450479.db2.gz BWMHJOAUMZLDMR-GUBZILKMSA-N 0 1 228.292 -0.342 10 0 BBAEMN C[C@@H]1OCC[C@H]1NC(=O)C[C@H]1COCCN1 ZINC000252737590 711450506 /nfs/dbraw/zinc/45/05/06/711450506.db2.gz BWMHJOAUMZLDMR-LPEHRKFASA-N 0 1 228.292 -0.342 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCO[C@H]1C ZINC000252739619 135105470 /nfs/dbraw/zinc/10/54/70/135105470.db2.gz FWVSLDCNUOIXNS-BIIVOSGPSA-N 0 1 202.254 -0.746 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCO[C@H]1C ZINC000252739621 135105527 /nfs/dbraw/zinc/10/55/27/135105527.db2.gz FWVSLDCNUOIXNS-FXQIFTODSA-N 0 1 202.254 -0.746 10 0 BBAEMN CNC(=O)NC(=O)[C@H](C)N1CC[C@H](CCO)C1 ZINC000252892270 536326798 /nfs/dbraw/zinc/32/67/98/536326798.db2.gz NBFWWDODUMPBMF-DTWKUNHWSA-N 0 1 243.307 -0.465 10 0 BBAEMN CNC(=O)NC(=O)[C@@H](C)N1CC[C@H](CCO)C1 ZINC000252892272 135116319 /nfs/dbraw/zinc/11/63/19/135116319.db2.gz NBFWWDODUMPBMF-RKDXNWHRSA-N 0 1 243.307 -0.465 10 0 BBAEMN OC[C@H](O)CN1CCO[C@H]2CCCC[C@H]21 ZINC000252893177 644921632 /nfs/dbraw/zinc/92/16/32/644921632.db2.gz PUTKAGIQMPGYTI-MXWKQRLJSA-N 0 1 215.293 -0.017 10 0 BBAEMN OC[C@H](O)CN1CCO[C@H]2CCCC[C@@H]21 ZINC000252893178 644922083 /nfs/dbraw/zinc/92/20/83/644922083.db2.gz PUTKAGIQMPGYTI-VWYCJHECSA-N 0 1 215.293 -0.017 10 0 BBAEMN N[C@H](C[N@H+]1C[C@@H]2CC[C@H](O)[C@@H]2C1)C(=O)[O-] ZINC000252894915 368164246 /nfs/dbraw/zinc/16/42/46/368164246.db2.gz ZPEMDTUWBXBZPD-KDXUFGMBSA-N 0 1 214.265 -0.899 10 0 BBAEMN N[C@H](C[N@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1)C(=O)[O-] ZINC000252894916 368164734 /nfs/dbraw/zinc/16/47/34/368164734.db2.gz ZPEMDTUWBXBZPD-MAUMQABQSA-N 0 1 214.265 -0.899 10 0 BBAEMN N[C@H](C[N@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1)C(=O)[O-] ZINC000252894917 368164758 /nfs/dbraw/zinc/16/47/58/368164758.db2.gz ZPEMDTUWBXBZPD-RBXMUDONSA-N 0 1 214.265 -0.899 10 0 BBAEMN CC[C@H]1CN(CC(=O)NC)CC[C@H]1O ZINC000253283611 368912311 /nfs/dbraw/zinc/91/23/11/368912311.db2.gz MEMVVFLCIDHHBJ-DTWKUNHWSA-N 0 1 200.282 -0.175 10 0 BBAEMN CC[C@@H]1CN(CC(=O)NC)CC[C@H]1O ZINC000253283612 368912593 /nfs/dbraw/zinc/91/25/93/368912593.db2.gz MEMVVFLCIDHHBJ-RKDXNWHRSA-N 0 1 200.282 -0.175 10 0 BBAEMN CC[C@@](C)(O)CN1CCOC[C@H]1CO ZINC000253324036 487859451 /nfs/dbraw/zinc/85/94/51/487859451.db2.gz XRPSTEXTVPWBQA-NXEZZACHSA-N 0 1 203.282 -0.160 10 0 BBAEMN CC[C@](C)(O)CN1CCOC[C@H]1CO ZINC000253324037 487859459 /nfs/dbraw/zinc/85/94/59/487859459.db2.gz XRPSTEXTVPWBQA-ZJUUUORDSA-N 0 1 203.282 -0.160 10 0 BBAEMN CCCn1nnc2c1nc(C[NH3+])[n-]c2=O ZINC000253566168 385683527 /nfs/dbraw/zinc/68/35/27/385683527.db2.gz IPWGHNYOJDWBPR-UHFFFAOYSA-N 0 1 208.225 -0.204 10 0 BBAEMN CCCn1nnc2c1nc(CN)[nH]c2=O ZINC000253566168 385683520 /nfs/dbraw/zinc/68/35/20/385683520.db2.gz IPWGHNYOJDWBPR-UHFFFAOYSA-N 0 1 208.225 -0.204 10 0 BBAEMN C[C@@H]1O[C@H](O)C[C@@H](NC(=O)C(F)(F)F)[C@H]1O ZINC000255982754 135098761 /nfs/dbraw/zinc/09/87/61/135098761.db2.gz KDSJJWJDPYHURS-FSIIMWSLSA-N 0 1 243.181 -0.478 10 0 BBAEMN C[C@@H]1[C@H]2NC(=O)N[C@H]2C[N@H+]1CCCC(=O)[O-] ZINC000256166363 345765968 /nfs/dbraw/zinc/76/59/68/345765968.db2.gz ZQQLZLRUJJTSPW-BKPPORCPSA-N 0 1 227.264 -0.395 10 0 BBAEMN C[C@@H]1[C@@H]2NC(=O)N[C@H]2C[N@H+]1CCCC(=O)[O-] ZINC000256166366 345766062 /nfs/dbraw/zinc/76/60/62/345766062.db2.gz ZQQLZLRUJJTSPW-FJXKBIBVSA-N 0 1 227.264 -0.395 10 0 BBAEMN CC[C@@H]1C(=O)Nc2[nH]c(O)c(C)c2C1=O ZINC000257351353 345773762 /nfs/dbraw/zinc/77/37/62/345773762.db2.gz DOOYPMDYFWMLAR-SRQIZXRXSA-N 0 1 208.217 -0.098 10 0 BBAEMN C[N@H+]1CCC[C@@H]1CN1CCOC[C@@H]1C(=O)[O-] ZINC000257681513 711726493 /nfs/dbraw/zinc/72/64/93/711726493.db2.gz QBCHVBUPFATNCF-NXEZZACHSA-N 0 1 228.292 -0.134 10 0 BBAEMN C[N@H+]1CCC[C@H]1CN1CCOC[C@H]1C(=O)[O-] ZINC000257681515 711726270 /nfs/dbraw/zinc/72/62/70/711726270.db2.gz QBCHVBUPFATNCF-UWVGGRQHSA-N 0 1 228.292 -0.134 10 0 BBAEMN C[N@H+]1CCC[C@H]1CN1CCOC[C@@H]1C(=O)[O-] ZINC000257681517 711726302 /nfs/dbraw/zinc/72/63/02/711726302.db2.gz QBCHVBUPFATNCF-VHSXEESVSA-N 0 1 228.292 -0.134 10 0 BBAEMN C[N@H+]1CCC[C@@H]1CN1CCOC[C@H]1C(=O)[O-] ZINC000257681519 711726448 /nfs/dbraw/zinc/72/64/48/711726448.db2.gz QBCHVBUPFATNCF-ZJUUUORDSA-N 0 1 228.292 -0.134 10 0 BBAEMN CN1CCN([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)CC1 ZINC000257757835 323146402 /nfs/dbraw/zinc/14/64/02/323146402.db2.gz SCYAKVJHMUWWAA-NXEZZACHSA-N 0 1 227.308 -0.704 10 0 BBAEMN CN1CCN([C@@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)CC1 ZINC000257757836 323947256 /nfs/dbraw/zinc/94/72/56/323947256.db2.gz SCYAKVJHMUWWAA-UWVGGRQHSA-N 0 1 227.308 -0.704 10 0 BBAEMN CN1CCN([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)CC1 ZINC000257757837 387157360 /nfs/dbraw/zinc/15/73/60/387157360.db2.gz SCYAKVJHMUWWAA-VHSXEESVSA-N 0 1 227.308 -0.704 10 0 BBAEMN CN1CCN([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)CC1 ZINC000257757838 387157140 /nfs/dbraw/zinc/15/71/40/387157140.db2.gz SCYAKVJHMUWWAA-ZJUUUORDSA-N 0 1 227.308 -0.704 10 0 BBAEMN O=S1(=O)CC(N[C@H]2CCSC2)C1 ZINC000258001160 385521107 /nfs/dbraw/zinc/52/11/07/385521107.db2.gz GIFHONLOXCKQRS-LURJTMIESA-N 0 1 207.320 -0.122 10 0 BBAEMN O=S1(=O)CC(N[C@@H]2CCSC2)C1 ZINC000258001161 385520968 /nfs/dbraw/zinc/52/09/68/385520968.db2.gz GIFHONLOXCKQRS-ZCFIWIBFSA-N 0 1 207.320 -0.122 10 0 BBAEMN O=S1(=O)CC[C@H](NC2CSC2)C1 ZINC000258060751 385528284 /nfs/dbraw/zinc/52/82/84/385528284.db2.gz KSXBOLBXURCNFB-LURJTMIESA-N 0 1 207.320 -0.122 10 0 BBAEMN O=S1(=O)CC[C@@H](NC2CSC2)C1 ZINC000258060754 385528353 /nfs/dbraw/zinc/52/83/53/385528353.db2.gz KSXBOLBXURCNFB-ZCFIWIBFSA-N 0 1 207.320 -0.122 10 0 BBAEMN CN1CC[C@@H](NC2CS(=O)(=O)C2)C1 ZINC000258116043 385539986 /nfs/dbraw/zinc/53/99/86/385539986.db2.gz PEAHUHYEHYBGLA-SSDOTTSWSA-N 0 1 204.295 -0.923 10 0 BBAEMN CN1CC[C@H](NC2CS(=O)(=O)C2)C1 ZINC000258116047 385539139 /nfs/dbraw/zinc/53/91/39/385539139.db2.gz PEAHUHYEHYBGLA-ZETCQYMHSA-N 0 1 204.295 -0.923 10 0 BBAEMN O=S1(=O)CC(NC2CCOCC2)C1 ZINC000258159728 385543053 /nfs/dbraw/zinc/54/30/53/385543053.db2.gz SRJJMYZWRRDVRN-UHFFFAOYSA-N 0 1 205.279 -0.448 10 0 BBAEMN O=S1(=O)CCC2(CC1)NCCc1nc[nH]c12 ZINC000258268893 343127052 /nfs/dbraw/zinc/12/70/52/343127052.db2.gz NSRHVRYKPNMUQO-UHFFFAOYSA-N 0 1 241.316 -0.041 10 0 BBAEMN COc1ccccc1CNC(=O)[C@@H](N)CO ZINC000258887273 711566249 /nfs/dbraw/zinc/56/62/49/711566249.db2.gz HLUQJCFLGRUUEV-VIFPVBQESA-N 0 1 224.260 -0.369 10 0 BBAEMN N[C@@H](CO)C(=O)NCc1cc(F)ccc1F ZINC000258902012 631680436 /nfs/dbraw/zinc/68/04/36/631680436.db2.gz IRQDDCVEBOMZHV-VIFPVBQESA-N 0 1 230.214 -0.099 10 0 BBAEMN N[C@@H](CO)C(=O)NCc1cccc(F)c1 ZINC000258904570 631683971 /nfs/dbraw/zinc/68/39/71/631683971.db2.gz IYVCWSSHMVTMFK-VIFPVBQESA-N 0 1 212.224 -0.239 10 0 BBAEMN N[C@@H](CO)C(=O)NCc1ccc(F)cc1F ZINC000258921134 631684838 /nfs/dbraw/zinc/68/48/38/631684838.db2.gz KGJRMGOSSYAWOF-VIFPVBQESA-N 0 1 230.214 -0.099 10 0 BBAEMN Cc1cccc(CNC(=O)[C@@H](N)CO)c1 ZINC000258931721 635226021 /nfs/dbraw/zinc/22/60/21/635226021.db2.gz LLWYCZVWFIDKFM-JTQLQIEISA-N 0 1 208.261 -0.069 10 0 BBAEMN N[C@@H](CO)C(=O)NCc1ccc(F)c(F)c1 ZINC000258938476 635227806 /nfs/dbraw/zinc/22/78/06/635227806.db2.gz MAUHZVXNAAQLDV-VIFPVBQESA-N 0 1 230.214 -0.099 10 0 BBAEMN N[C@@H](CO)C(=O)NCc1ccccc1F ZINC000258955581 635229356 /nfs/dbraw/zinc/22/93/56/635229356.db2.gz NNKBAHODPGEKRW-VIFPVBQESA-N 0 1 212.224 -0.239 10 0 BBAEMN CN1CCC[C@@H](NC2CS(=O)(=O)C2)C1 ZINC000258964069 385128261 /nfs/dbraw/zinc/12/82/61/385128261.db2.gz UBOIQOMGVVQWSF-MRVPVSSYSA-N 0 1 218.322 -0.533 10 0 BBAEMN CN1CCC[C@H](NC2CS(=O)(=O)C2)C1 ZINC000258964070 384717591 /nfs/dbraw/zinc/71/75/91/384717591.db2.gz UBOIQOMGVVQWSF-QMMMGPOBSA-N 0 1 218.322 -0.533 10 0 BBAEMN Cc1ccsc1CNC(=O)[C@@H](N)CO ZINC000258967615 711746055 /nfs/dbraw/zinc/74/60/55/711746055.db2.gz OOAVBCLZHOGYTH-ZETCQYMHSA-N 0 1 214.290 -0.008 10 0 BBAEMN N[C@@H](CO)C(=O)NCCc1cccc(F)c1 ZINC000259011390 635233494 /nfs/dbraw/zinc/23/34/94/635233494.db2.gz RWRZBXMOLWJJNW-JTQLQIEISA-N 0 1 226.251 -0.196 10 0 BBAEMN N[C@@H](CO)C(=O)NCCc1cccs1 ZINC000259030906 635233671 /nfs/dbraw/zinc/23/36/71/635233671.db2.gz UHWKEARVAOCAQI-QMMMGPOBSA-N 0 1 214.290 -0.274 10 0 BBAEMN N[C@@H](CO)C(=O)NCc1ccc(F)cc1 ZINC000259052327 635235903 /nfs/dbraw/zinc/23/59/03/635235903.db2.gz VSKGTSLZZSWILZ-VIFPVBQESA-N 0 1 212.224 -0.239 10 0 BBAEMN Cc1ccccc1CNC(=O)[C@@H](N)CO ZINC000259074660 635238161 /nfs/dbraw/zinc/23/81/61/635238161.db2.gz XLCRWPURSJPAQD-JTQLQIEISA-N 0 1 208.261 -0.069 10 0 BBAEMN N[C@@H](CO)C(=O)NCCc1ccc(F)cc1 ZINC000259106948 635242344 /nfs/dbraw/zinc/24/23/44/635242344.db2.gz ZUWDBUHSKPFZGH-JTQLQIEISA-N 0 1 226.251 -0.196 10 0 BBAEMN COC(=O)CN(C)C(=O)[C@H]1CCCN1C ZINC000260291589 135148617 /nfs/dbraw/zinc/14/86/17/135148617.db2.gz YNXHTNVSNSFYFM-MRVPVSSYSA-N 0 1 214.265 -0.288 10 0 BBAEMN COC(=O)CN(C)C(=O)[C@@H]1CCCN1C ZINC000260291596 135148211 /nfs/dbraw/zinc/14/82/11/135148211.db2.gz YNXHTNVSNSFYFM-QMMMGPOBSA-N 0 1 214.265 -0.288 10 0 BBAEMN COC[C@@H](N)C(=O)N1CC[C@@H](OC)C1 ZINC000261529846 536659628 /nfs/dbraw/zinc/65/96/28/536659628.db2.gz BNVRWUYECISZLK-HTQZYQBOSA-N 0 1 202.254 -0.793 10 0 BBAEMN COC[C@@H](N)C(=O)N1CC[C@H](OC)C1 ZINC000261529847 135156925 /nfs/dbraw/zinc/15/69/25/135156925.db2.gz BNVRWUYECISZLK-JGVFFNPUSA-N 0 1 202.254 -0.793 10 0 BBAEMN CO[C@H](CN)C(=O)/N=c1/sccn1C ZINC000261530521 536554239 /nfs/dbraw/zinc/55/42/39/536554239.db2.gz CPULKBQHYJDZND-CCAGBZRVSA-N 0 1 215.278 -0.512 10 0 BBAEMN CO[C@@H](CN)C(=O)/N=c1/sccn1C ZINC000261530522 135158320 /nfs/dbraw/zinc/15/83/20/135158320.db2.gz CPULKBQHYJDZND-CIWHHUQMSA-N 0 1 215.278 -0.512 10 0 BBAEMN COC[C@@H](N)C(=O)NCCOCC1CC1 ZINC000261532180 135162243 /nfs/dbraw/zinc/16/22/43/135162243.db2.gz JNNHVJCMZGLABC-SECBINFHSA-N 0 1 216.281 -0.497 10 0 BBAEMN CC[C@H]([NH3+])C(=O)NC(C)(C)c1nn[n-]n1 ZINC000261532952 135164350 /nfs/dbraw/zinc/16/43/50/135164350.db2.gz ARRQIBRYUJJERF-YFKPBYRVSA-N 0 1 212.257 -0.712 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H](C)C1CCOCC1 ZINC000261533422 536668468 /nfs/dbraw/zinc/66/84/68/536668468.db2.gz IMIMDTCJKKRNCF-PSASIEDQSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H](C)C1CCOCC1 ZINC000261533423 536664575 /nfs/dbraw/zinc/66/45/75/536664575.db2.gz IMIMDTCJKKRNCF-WCBMZHEXSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@@H](N)C(=O)NCCn1cc(C)cn1 ZINC000261533711 135165937 /nfs/dbraw/zinc/16/59/37/135165937.db2.gz KRGOOHOBHLWSJK-SECBINFHSA-N 0 1 226.280 -0.719 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1C[C@H](OC)C1(C)C ZINC000261534287 135166834 /nfs/dbraw/zinc/16/68/34/135166834.db2.gz PKEPXYXYJLWIMF-CIUDSAMLSA-N 0 1 230.308 -0.110 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1C[C@H](OC)C1(C)C ZINC000261534288 135167126 /nfs/dbraw/zinc/16/71/26/135167126.db2.gz PKEPXYXYJLWIMF-YIZRAAEISA-N 0 1 230.308 -0.110 10 0 BBAEMN CCN1CCN(Cc2noc(CN)n2)CC1 ZINC000261535222 535724032 /nfs/dbraw/zinc/72/40/32/535724032.db2.gz WSPGANQYFIHUKO-UHFFFAOYSA-N 0 1 225.296 -0.334 10 0 BBAEMN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCNCC1 ZINC000261542643 536535236 /nfs/dbraw/zinc/53/52/36/536535236.db2.gz HBDBWVUEMWOCJD-HTQZYQBOSA-N 0 1 212.249 -0.773 10 0 BBAEMN COC(=O)[C@H]1C[C@H]1C(=O)N1CCNCC1 ZINC000261542645 135183254 /nfs/dbraw/zinc/18/32/54/135183254.db2.gz HBDBWVUEMWOCJD-SFYZADRCSA-N 0 1 212.249 -0.773 10 0 BBAEMN COC(=O)[C@H]1C[C@@H]1C(=O)N1CCNCC1 ZINC000261542646 135182899 /nfs/dbraw/zinc/18/28/99/135182899.db2.gz HBDBWVUEMWOCJD-YUMQZZPRSA-N 0 1 212.249 -0.773 10 0 BBAEMN O=C(CC[C@H]1CCC[NH2+]1)Nc1nn[n-]n1 ZINC000261549470 135188729 /nfs/dbraw/zinc/18/87/29/135188729.db2.gz OPUUSBAAHVPCGM-ZCFIWIBFSA-N 0 1 210.241 -0.330 10 0 BBAEMN O=C(CC[C@H]1CCC[NH2+]1)Nc1nnn[n-]1 ZINC000261549470 135188728 /nfs/dbraw/zinc/18/87/28/135188728.db2.gz OPUUSBAAHVPCGM-ZCFIWIBFSA-N 0 1 210.241 -0.330 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H](COC)C1CC1 ZINC000261555424 536666948 /nfs/dbraw/zinc/66/69/48/536666948.db2.gz UXIZFWARPYWOKS-BDAKNGLRSA-N 0 1 216.281 -0.499 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](COC)C1CC1 ZINC000261555425 135195559 /nfs/dbraw/zinc/19/55/59/135195559.db2.gz UXIZFWARPYWOKS-DTWKUNHWSA-N 0 1 216.281 -0.499 10 0 BBAEMN COC[C@H](NC(=O)[C@@H](N)COC)C1CC1 ZINC000261555426 135195632 /nfs/dbraw/zinc/19/56/32/135195632.db2.gz UXIZFWARPYWOKS-IUCAKERBSA-N 0 1 216.281 -0.499 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H](COC)C1CC1 ZINC000261555427 536670362 /nfs/dbraw/zinc/67/03/62/536670362.db2.gz UXIZFWARPYWOKS-RKDXNWHRSA-N 0 1 216.281 -0.499 10 0 BBAEMN CCn1nccc1NC(=O)[C@H](N)COC ZINC000261557860 535882841 /nfs/dbraw/zinc/88/28/41/535882841.db2.gz XSFZJFMPQPTVBF-SSDOTTSWSA-N 0 1 212.253 -0.185 10 0 BBAEMN Cc1[nH]n(C)c2nnc(NC(=O)CN)c1-2 ZINC000261566038 135207792 /nfs/dbraw/zinc/20/77/92/135207792.db2.gz DGHISLWXYAGART-UHFFFAOYSA-N 0 1 208.225 -0.498 10 0 BBAEMN COC[C@H](N)C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000261568867 135210971 /nfs/dbraw/zinc/21/09/71/135210971.db2.gz FWPVQPMEFZSPGZ-CIUDSAMLSA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@H](N)C(=O)N1[C@H](C)COC[C@H]1C ZINC000261568868 135211012 /nfs/dbraw/zinc/21/10/12/135211012.db2.gz FWPVQPMEFZSPGZ-HLTSFMKQSA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@@H](N)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000261568869 135211431 /nfs/dbraw/zinc/21/14/31/135211431.db2.gz FWPVQPMEFZSPGZ-HRDYMLBCSA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@H](N)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000261568870 135211687 /nfs/dbraw/zinc/21/16/87/135211687.db2.gz FWPVQPMEFZSPGZ-YIZRAAEISA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@H](N)C(=O)N1CCO[C@@H](C)[C@@H]1C ZINC000261570739 135213509 /nfs/dbraw/zinc/21/35/09/135213509.db2.gz HEFWAMQAPPZPJW-CIUDSAMLSA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@H](N)C(=O)N1CCO[C@H](C)[C@H]1C ZINC000261570740 135212928 /nfs/dbraw/zinc/21/29/28/135212928.db2.gz HEFWAMQAPPZPJW-HLTSFMKQSA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@H](N)C(=O)N1CCO[C@@H](C)[C@H]1C ZINC000261570741 135213321 /nfs/dbraw/zinc/21/33/21/135213321.db2.gz HEFWAMQAPPZPJW-VGMNWLOBSA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@H](N)C(=O)N1CCO[C@H](C)[C@@H]1C ZINC000261570742 135213448 /nfs/dbraw/zinc/21/34/48/135213448.db2.gz HEFWAMQAPPZPJW-YIZRAAEISA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@@H](N)C(=O)NCCC1CCOCC1 ZINC000261577815 135218866 /nfs/dbraw/zinc/21/88/66/135218866.db2.gz LKEHYXSZRLGXBL-SNVBAGLBSA-N 0 1 230.308 -0.107 10 0 BBAEMN [NH3+][C@@H]1CCC[C@H](C(=O)Nc2nn[n-]n2)C1 ZINC000261583832 135225008 /nfs/dbraw/zinc/22/50/08/135225008.db2.gz PGQDBTOXUKYUSP-NTSWFWBYSA-N 0 1 210.241 -0.344 10 0 BBAEMN [NH3+][C@@H]1CCC[C@H](C(=O)Nc2nnn[n-]2)C1 ZINC000261583832 135225007 /nfs/dbraw/zinc/22/50/07/135225007.db2.gz PGQDBTOXUKYUSP-NTSWFWBYSA-N 0 1 210.241 -0.344 10 0 BBAEMN [NH3+][C@@H]1CCC[C@@H](C(=O)Nc2nn[n-]n2)C1 ZINC000261583833 135224937 /nfs/dbraw/zinc/22/49/37/135224937.db2.gz PGQDBTOXUKYUSP-PHDIDXHHSA-N 0 1 210.241 -0.344 10 0 BBAEMN [NH3+][C@@H]1CCC[C@@H](C(=O)Nc2nnn[n-]2)C1 ZINC000261583833 135224936 /nfs/dbraw/zinc/22/49/36/135224936.db2.gz PGQDBTOXUKYUSP-PHDIDXHHSA-N 0 1 210.241 -0.344 10 0 BBAEMN [NH3+][C@H]1CCC[C@@H](C(=O)Nc2nn[n-]n2)C1 ZINC000261583834 135224868 /nfs/dbraw/zinc/22/48/68/135224868.db2.gz PGQDBTOXUKYUSP-RITPCOANSA-N 0 1 210.241 -0.344 10 0 BBAEMN [NH3+][C@H]1CCC[C@@H](C(=O)Nc2nnn[n-]2)C1 ZINC000261583834 135224866 /nfs/dbraw/zinc/22/48/66/135224866.db2.gz PGQDBTOXUKYUSP-RITPCOANSA-N 0 1 210.241 -0.344 10 0 BBAEMN [NH3+][C@H]1CCC[C@H](C(=O)Nc2nn[n-]n2)C1 ZINC000261583835 135225164 /nfs/dbraw/zinc/22/51/64/135225164.db2.gz PGQDBTOXUKYUSP-WDSKDSINSA-N 0 1 210.241 -0.344 10 0 BBAEMN [NH3+][C@H]1CCC[C@H](C(=O)Nc2nnn[n-]2)C1 ZINC000261583835 135225163 /nfs/dbraw/zinc/22/51/63/135225163.db2.gz PGQDBTOXUKYUSP-WDSKDSINSA-N 0 1 210.241 -0.344 10 0 BBAEMN COC[C@@H](N)C(=O)Nc1cnc(C)nc1 ZINC000261588219 536673536 /nfs/dbraw/zinc/67/35/36/536673536.db2.gz SDYYGCPWGYJUBH-MRVPVSSYSA-N 0 1 210.237 -0.303 10 0 BBAEMN COC[C@H](N)C(=O)Nc1cnc(C)nc1 ZINC000261588220 135229389 /nfs/dbraw/zinc/22/93/89/135229389.db2.gz SDYYGCPWGYJUBH-QMMMGPOBSA-N 0 1 210.237 -0.303 10 0 BBAEMN [NH3+]C[C@H]1CCC[C@H]1C(=O)Nc1nn[n-]n1 ZINC000262001939 135271070 /nfs/dbraw/zinc/27/10/70/135271070.db2.gz UPFRXPALGRWVGY-PHDIDXHHSA-N 0 1 210.241 -0.487 10 0 BBAEMN [NH3+]C[C@H]1CCC[C@H]1C(=O)Nc1nnn[n-]1 ZINC000262001939 135271069 /nfs/dbraw/zinc/27/10/69/135271069.db2.gz UPFRXPALGRWVGY-PHDIDXHHSA-N 0 1 210.241 -0.487 10 0 BBAEMN C[NH+]1CCN(C(=O)[C@H]([NH3+])C2CCOCC2)CC1 ZINC000262026315 135273558 /nfs/dbraw/zinc/27/35/58/135273558.db2.gz PBVLVHUJJIFYIJ-LLVKDONJSA-N 0 1 241.335 -0.486 10 0 BBAEMN C[NH+]1CCN(C(=O)[C@@H]([NH3+])C2CCOCC2)CC1 ZINC000262026317 135274246 /nfs/dbraw/zinc/27/42/46/135274246.db2.gz PBVLVHUJJIFYIJ-NSHDSACASA-N 0 1 241.335 -0.486 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCO[C@@H](C(C)C)C1 ZINC000262030701 536659282 /nfs/dbraw/zinc/65/92/82/536659282.db2.gz JUVSXVMMSONAGR-NXEZZACHSA-N 0 1 230.308 -0.157 10 0 BBAEMN COC[C@H](N)C(=O)N1CCO[C@H](C(C)C)C1 ZINC000262030703 135274226 /nfs/dbraw/zinc/27/42/26/135274226.db2.gz JUVSXVMMSONAGR-UWVGGRQHSA-N 0 1 230.308 -0.157 10 0 BBAEMN COC[C@H](N)C(=O)N1CCO[C@@H](C(C)C)C1 ZINC000262030705 135273685 /nfs/dbraw/zinc/27/36/85/135273685.db2.gz JUVSXVMMSONAGR-VHSXEESVSA-N 0 1 230.308 -0.157 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCO[C@H](C(C)C)C1 ZINC000262030706 536658410 /nfs/dbraw/zinc/65/84/10/536658410.db2.gz JUVSXVMMSONAGR-ZJUUUORDSA-N 0 1 230.308 -0.157 10 0 BBAEMN COC[C@@H](N)C(=O)NC1(C(=O)OC)CCCC1 ZINC000262032484 135274927 /nfs/dbraw/zinc/27/49/27/135274927.db2.gz FDTYFQWHOZRDGC-MRVPVSSYSA-N 0 1 244.291 -0.438 10 0 BBAEMN C[C@H]1[NH2+]CCC[C@H]1C(=O)Nc1nn[n-]n1 ZINC000262069740 135277162 /nfs/dbraw/zinc/27/71/62/135277162.db2.gz BZHYNZPVAHKSQK-PHDIDXHHSA-N 0 1 210.241 -0.474 10 0 BBAEMN C[C@H]1[NH2+]CCC[C@H]1C(=O)Nc1nnn[n-]1 ZINC000262069740 135277161 /nfs/dbraw/zinc/27/71/61/135277161.db2.gz BZHYNZPVAHKSQK-PHDIDXHHSA-N 0 1 210.241 -0.474 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC000262074379 536668303 /nfs/dbraw/zinc/66/83/03/536668303.db2.gz CXVXAMNVQNGRMJ-BGZDPUMWSA-N 0 1 214.265 -0.604 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC000262074380 135278050 /nfs/dbraw/zinc/27/80/50/135278050.db2.gz CXVXAMNVQNGRMJ-XAVMHZPKSA-N 0 1 214.265 -0.604 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H]1CCC[C@@H]1OC ZINC000262127683 536864592 /nfs/dbraw/zinc/86/45/92/536864592.db2.gz WLBKKOSYXMGLOZ-GUBZILKMSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@H]1CCC[C@H]1OC ZINC000262127685 135280386 /nfs/dbraw/zinc/28/03/86/135280386.db2.gz WLBKKOSYXMGLOZ-KXUCPTDWSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H]1CCC[C@H]1OC ZINC000262127687 536864496 /nfs/dbraw/zinc/86/44/96/536864496.db2.gz WLBKKOSYXMGLOZ-LPEHRKFASA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@H]1CCC[C@@H]1OC ZINC000262127689 135280612 /nfs/dbraw/zinc/28/06/12/135280612.db2.gz WLBKKOSYXMGLOZ-UTLUCORTSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@@H](N)C(=O)NCC1([C@H](O)C(C)C)CC1 ZINC000262129178 135280218 /nfs/dbraw/zinc/28/02/18/135280218.db2.gz WOMGMUCBPHZOIB-NXEZZACHSA-N 0 1 244.335 -0.127 10 0 BBAEMN COC[C@H](N)C(=O)NCC1([C@@H](O)C(C)C)CC1 ZINC000262129179 135280749 /nfs/dbraw/zinc/28/07/49/135280749.db2.gz WOMGMUCBPHZOIB-UWVGGRQHSA-N 0 1 244.335 -0.127 10 0 BBAEMN COC[C@H](N)C(=O)NCC1([C@H](O)C(C)C)CC1 ZINC000262129180 135280812 /nfs/dbraw/zinc/28/08/12/135280812.db2.gz WOMGMUCBPHZOIB-VHSXEESVSA-N 0 1 244.335 -0.127 10 0 BBAEMN COC[C@@H](N)C(=O)NCC1([C@@H](O)C(C)C)CC1 ZINC000262129181 135280862 /nfs/dbraw/zinc/28/08/62/135280862.db2.gz WOMGMUCBPHZOIB-ZJUUUORDSA-N 0 1 244.335 -0.127 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1ccc(F)cn1 ZINC000262171622 536663199 /nfs/dbraw/zinc/66/31/99/536663199.db2.gz AVHNQWVHYPGVDZ-SECBINFHSA-N 0 1 227.239 -0.189 10 0 BBAEMN COC[C@H](N)C(=O)NCc1ccc(F)cn1 ZINC000262171626 135283518 /nfs/dbraw/zinc/28/35/18/135283518.db2.gz AVHNQWVHYPGVDZ-VIFPVBQESA-N 0 1 227.239 -0.189 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H]1CC(=O)N(C(C)C)C1 ZINC000262188095 536669871 /nfs/dbraw/zinc/66/98/71/536669871.db2.gz CACIHUDYAHZPQI-DTWKUNHWSA-N 0 1 243.307 -0.914 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H]1CC(=O)N(C(C)C)C1 ZINC000262188100 536666600 /nfs/dbraw/zinc/66/66/00/536666600.db2.gz CACIHUDYAHZPQI-RKDXNWHRSA-N 0 1 243.307 -0.914 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H]1CCN(C(C)C)C1=O ZINC000262191054 536670557 /nfs/dbraw/zinc/67/05/57/536670557.db2.gz CHKVVCXKCMWBJM-BDAKNGLRSA-N 0 1 243.307 -0.914 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCN(C(C)C)C1=O ZINC000262191056 135284357 /nfs/dbraw/zinc/28/43/57/135284357.db2.gz CHKVVCXKCMWBJM-DTWKUNHWSA-N 0 1 243.307 -0.914 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCN(C(C)C)C1=O ZINC000262191059 135284635 /nfs/dbraw/zinc/28/46/35/135284635.db2.gz CHKVVCXKCMWBJM-IUCAKERBSA-N 0 1 243.307 -0.914 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCN(C(C)C)C1=O ZINC000262191062 536666234 /nfs/dbraw/zinc/66/62/34/536666234.db2.gz CHKVVCXKCMWBJM-RKDXNWHRSA-N 0 1 243.307 -0.914 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)CCn1cccn1 ZINC000262202332 135289753 /nfs/dbraw/zinc/28/97/53/135289753.db2.gz DERVNTHOLKWLNX-SECBINFHSA-N 0 1 226.280 -0.685 10 0 BBAEMN COC[C@H](N)C(=O)N(C)CCn1cccn1 ZINC000262202333 135289695 /nfs/dbraw/zinc/28/96/95/135289695.db2.gz DERVNTHOLKWLNX-VIFPVBQESA-N 0 1 226.280 -0.685 10 0 BBAEMN COC[C@@H](N)C(=O)Nc1ccc2n[nH]nc2c1 ZINC000262210426 135290454 /nfs/dbraw/zinc/29/04/54/135290454.db2.gz DWXHZHCFXTZLLY-SSDOTTSWSA-N 0 1 235.247 -0.130 10 0 BBAEMN COC[C@H](N)C(=O)Nc1ccc2n[nH]nc2c1 ZINC000262210433 135290622 /nfs/dbraw/zinc/29/06/22/135290622.db2.gz DWXHZHCFXTZLLY-ZETCQYMHSA-N 0 1 235.247 -0.130 10 0 BBAEMN COC[C@@H](N)C(=O)N1CC[C@]2(CCOC2)C1 ZINC000262223281 135286643 /nfs/dbraw/zinc/28/66/43/135286643.db2.gz FVEQPMRKUILWBY-KOLCDFICSA-N 0 1 228.292 -0.401 10 0 BBAEMN COC[C@@H](N)C(=O)N1CC[C@@]2(CCOC2)C1 ZINC000262223282 135286379 /nfs/dbraw/zinc/28/63/79/135286379.db2.gz FVEQPMRKUILWBY-MWLCHTKSSA-N 0 1 228.292 -0.401 10 0 BBAEMN CCC[C@@H]1CN(C(=O)[C@H](N)COC)CCO1 ZINC000262223286 135285997 /nfs/dbraw/zinc/28/59/97/135285997.db2.gz FVKPXOQHRYLKFO-NXEZZACHSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCC[C@H]1CN(C(=O)[C@@H](N)COC)CCO1 ZINC000262223287 135285840 /nfs/dbraw/zinc/28/58/40/135285840.db2.gz FVKPXOQHRYLKFO-UWVGGRQHSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCC[C@H]1CN(C(=O)[C@H](N)COC)CCO1 ZINC000262223288 135286416 /nfs/dbraw/zinc/28/64/16/135286416.db2.gz FVKPXOQHRYLKFO-VHSXEESVSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCC[C@@H]1CN(C(=O)[C@@H](N)COC)CCO1 ZINC000262223289 135285843 /nfs/dbraw/zinc/28/58/43/135285843.db2.gz FVKPXOQHRYLKFO-ZJUUUORDSA-N 0 1 230.308 -0.012 10 0 BBAEMN COC[C@@H](N)C(=O)Nc1nnc2ccccn21 ZINC000262233026 536676250 /nfs/dbraw/zinc/67/62/50/536676250.db2.gz GZSFTENYHGUSBJ-SSDOTTSWSA-N 0 1 235.247 -0.359 10 0 BBAEMN COC[C@H](N)C(=O)Nc1nnc2ccccn21 ZINC000262233031 135286056 /nfs/dbraw/zinc/28/60/56/135286056.db2.gz GZSFTENYHGUSBJ-ZETCQYMHSA-N 0 1 235.247 -0.359 10 0 BBAEMN CCc1cc(NC(=O)[C@H](N)COC)n(C)n1 ZINC000262234635 135286463 /nfs/dbraw/zinc/28/64/63/135286463.db2.gz HEMMSAXNXXRXPE-MRVPVSSYSA-N 0 1 226.280 -0.105 10 0 BBAEMN CCc1cc(NC(=O)[C@@H](N)COC)n(C)n1 ZINC000262234636 135286543 /nfs/dbraw/zinc/28/65/43/135286543.db2.gz HEMMSAXNXXRXPE-QMMMGPOBSA-N 0 1 226.280 -0.105 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H](C)CO[C@@H]1CCOC1 ZINC000262238599 135287647 /nfs/dbraw/zinc/28/76/47/135287647.db2.gz HNKZDXPMYNXPTE-AEJSXWLSSA-N 0 1 246.307 -0.730 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](C)CO[C@@H]1CCOC1 ZINC000262238603 135287270 /nfs/dbraw/zinc/28/72/70/135287270.db2.gz HNKZDXPMYNXPTE-BBBLOLIVSA-N 0 1 246.307 -0.730 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H](C)CO[C@H]1CCOC1 ZINC000262238609 135287368 /nfs/dbraw/zinc/28/73/68/135287368.db2.gz HNKZDXPMYNXPTE-GUBZILKMSA-N 0 1 246.307 -0.730 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](C)CO[C@H]1CCOC1 ZINC000262238614 135287630 /nfs/dbraw/zinc/28/76/30/135287630.db2.gz HNKZDXPMYNXPTE-UTLUCORTSA-N 0 1 246.307 -0.730 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H](C(=O)OC)C1CC1 ZINC000262242574 536665078 /nfs/dbraw/zinc/66/50/78/536665078.db2.gz HVVFFPZBOCFGFS-HTQZYQBOSA-N 0 1 230.264 -0.972 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H](C(=O)OC)C1CC1 ZINC000262242575 135287581 /nfs/dbraw/zinc/28/75/81/135287581.db2.gz HVVFFPZBOCFGFS-JGVFFNPUSA-N 0 1 230.264 -0.972 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H](C(=O)OC)C1CC1 ZINC000262242576 536668909 /nfs/dbraw/zinc/66/89/09/536668909.db2.gz HVVFFPZBOCFGFS-SFYZADRCSA-N 0 1 230.264 -0.972 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](C(=O)OC)C1CC1 ZINC000262242577 135287500 /nfs/dbraw/zinc/28/75/00/135287500.db2.gz HVVFFPZBOCFGFS-YUMQZZPRSA-N 0 1 230.264 -0.972 10 0 BBAEMN COC[C@@H](N)C(=O)NCC1(C(N)=O)CCCC1 ZINC000262278656 135290009 /nfs/dbraw/zinc/29/00/09/135290009.db2.gz LJHSRWAHUOCRBR-MRVPVSSYSA-N 0 1 243.307 -0.878 10 0 BBAEMN COC[C@H](N)C(=O)NCC1(C(N)=O)CCCC1 ZINC000262278660 135289886 /nfs/dbraw/zinc/28/98/86/135289886.db2.gz LJHSRWAHUOCRBR-QMMMGPOBSA-N 0 1 243.307 -0.878 10 0 BBAEMN COC[C@@H](N)C(=O)Nc1cnc(N(C)C)nc1 ZINC000262296637 536673712 /nfs/dbraw/zinc/67/37/12/536673712.db2.gz NLKDEWBURBLDHO-MRVPVSSYSA-N 0 1 239.279 -0.545 10 0 BBAEMN COC[C@H](N)C(=O)Nc1cnc(N(C)C)nc1 ZINC000262296645 135291230 /nfs/dbraw/zinc/29/12/30/135291230.db2.gz NLKDEWBURBLDHO-QMMMGPOBSA-N 0 1 239.279 -0.545 10 0 BBAEMN CCN(Cc1cnn(C)c1)C(=O)[C@H](N)COC ZINC000262311462 135292532 /nfs/dbraw/zinc/29/25/32/135292532.db2.gz CZNRHTXEYKCLSN-SNVBAGLBSA-N 0 1 240.307 -0.258 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@H]2COCC[C@@H]21 ZINC000262312861 135292467 /nfs/dbraw/zinc/29/24/67/135292467.db2.gz PIEPYIVCOQMRNB-DCAQKATOSA-N 0 1 242.319 -0.012 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@H]2COCC[C@H]21 ZINC000262312864 135292337 /nfs/dbraw/zinc/29/23/37/135292337.db2.gz PIEPYIVCOQMRNB-GARJFASQSA-N 0 1 242.319 -0.012 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@@H]2COCC[C@H]21 ZINC000262312867 536860419 /nfs/dbraw/zinc/86/04/19/536860419.db2.gz PIEPYIVCOQMRNB-OUAUKWLOSA-N 0 1 242.319 -0.012 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@@H]2COCC[C@@H]21 ZINC000262312869 536860575 /nfs/dbraw/zinc/86/05/75/536860575.db2.gz PIEPYIVCOQMRNB-VWYCJHECSA-N 0 1 242.319 -0.012 10 0 BBAEMN COC[C@H](N)C(=O)N1CCCC[C@@H]1CC(N)=O ZINC000262336623 135117567 /nfs/dbraw/zinc/11/75/67/135117567.db2.gz SGKUTIMUJPSXAQ-BDAKNGLRSA-N 0 1 243.307 -0.783 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCCC[C@H]1CC(N)=O ZINC000262336627 536655664 /nfs/dbraw/zinc/65/56/64/536655664.db2.gz SGKUTIMUJPSXAQ-DTWKUNHWSA-N 0 1 243.307 -0.783 10 0 BBAEMN COC[C@H](N)C(=O)N1CCCC[C@H]1CC(N)=O ZINC000262336631 135293800 /nfs/dbraw/zinc/29/38/00/135293800.db2.gz SGKUTIMUJPSXAQ-IUCAKERBSA-N 0 1 243.307 -0.783 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCCC[C@@H]1CC(N)=O ZINC000262336634 536655390 /nfs/dbraw/zinc/65/53/90/536655390.db2.gz SGKUTIMUJPSXAQ-RKDXNWHRSA-N 0 1 243.307 -0.783 10 0 BBAEMN COC[C@@H](N)C(=O)NC1(CC(=O)OC)CCC1 ZINC000262348194 135294328 /nfs/dbraw/zinc/29/43/28/135294328.db2.gz GDZPBXKUQOFHCE-MRVPVSSYSA-N 0 1 244.291 -0.438 10 0 BBAEMN COC[C@H](N)C(=O)NC1(CC(=O)OC)CCC1 ZINC000262348199 135294865 /nfs/dbraw/zinc/29/48/65/135294865.db2.gz GDZPBXKUQOFHCE-QMMMGPOBSA-N 0 1 244.291 -0.438 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H]1CCCc2c[nH]nc21 ZINC000262350184 536670285 /nfs/dbraw/zinc/67/02/85/536670285.db2.gz UKBASFQIFNMVAW-BDAKNGLRSA-N 0 1 238.291 -0.123 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCc2c[nH]nc21 ZINC000262350185 135294838 /nfs/dbraw/zinc/29/48/38/135294838.db2.gz UKBASFQIFNMVAW-DTWKUNHWSA-N 0 1 238.291 -0.123 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCCc2c[nH]nc21 ZINC000262350187 135294733 /nfs/dbraw/zinc/29/47/33/135294733.db2.gz UKBASFQIFNMVAW-IUCAKERBSA-N 0 1 238.291 -0.123 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCCc2c[nH]nc21 ZINC000262350189 536667051 /nfs/dbraw/zinc/66/70/51/536667051.db2.gz UKBASFQIFNMVAW-RKDXNWHRSA-N 0 1 238.291 -0.123 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1ccc(=O)[nH]c1 ZINC000262369112 536663627 /nfs/dbraw/zinc/66/36/27/536663627.db2.gz LJOAYIUNUTVSQM-MRVPVSSYSA-N 0 1 225.248 -0.623 10 0 BBAEMN CCc1ncc(NC(=O)[C@H](N)COC)cn1 ZINC000262373272 135298073 /nfs/dbraw/zinc/29/80/73/135298073.db2.gz WYLMPIJTCWDCSZ-MRVPVSSYSA-N 0 1 224.264 -0.049 10 0 BBAEMN CCc1ncc(NC(=O)[C@@H](N)COC)cn1 ZINC000262373274 135297641 /nfs/dbraw/zinc/29/76/41/135297641.db2.gz WYLMPIJTCWDCSZ-QMMMGPOBSA-N 0 1 224.264 -0.049 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H](C)Cc1cc(C)n[nH]1 ZINC000262383107 536668136 /nfs/dbraw/zinc/66/81/36/536668136.db2.gz YDIUTNGHKMCJFU-GMSGAONNSA-N 0 1 240.307 -0.261 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H](C)Cc1cc(C)n[nH]1 ZINC000262383121 536665690 /nfs/dbraw/zinc/66/56/90/536665690.db2.gz YDIUTNGHKMCJFU-OIBJUYFYSA-N 0 1 240.307 -0.261 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](C)Cc1cc(C)n[nH]1 ZINC000262383134 135297521 /nfs/dbraw/zinc/29/75/21/135297521.db2.gz YDIUTNGHKMCJFU-XCBNKYQSSA-N 0 1 240.307 -0.261 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H](C)Cc1cc(C)n[nH]1 ZINC000262383149 135297660 /nfs/dbraw/zinc/29/76/60/135297660.db2.gz YDIUTNGHKMCJFU-XVKPBYJWSA-N 0 1 240.307 -0.261 10 0 BBAEMN COC[C@H](N)C(=O)NCc1ccn2ccnc2c1 ZINC000262384341 135298483 /nfs/dbraw/zinc/29/84/83/135298483.db2.gz YFXZZZYDGLYQDH-JTQLQIEISA-N 0 1 248.286 -0.076 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1ccn2ccnc2c1 ZINC000262384343 536663431 /nfs/dbraw/zinc/66/34/31/536663431.db2.gz YFXZZZYDGLYQDH-SNVBAGLBSA-N 0 1 248.286 -0.076 10 0 BBAEMN CC[C@@H]1CN(C(=O)[C@@H](N)COC)C[C@H](C)O1 ZINC000262400679 135295499 /nfs/dbraw/zinc/29/54/99/135295499.db2.gz ZPJJLCQHEAHMIO-AEJSXWLSSA-N 0 1 230.308 -0.014 10 0 BBAEMN CC[C@@H]1CN(C(=O)[C@@H](N)COC)C[C@@H](C)O1 ZINC000262400681 135295175 /nfs/dbraw/zinc/29/51/75/135295175.db2.gz ZPJJLCQHEAHMIO-BBBLOLIVSA-N 0 1 230.308 -0.014 10 0 BBAEMN CC[C@@H]1CN(C(=O)[C@H](N)COC)C[C@H](C)O1 ZINC000262400683 535838016 /nfs/dbraw/zinc/83/80/16/535838016.db2.gz ZPJJLCQHEAHMIO-IVZWLZJFSA-N 0 1 230.308 -0.014 10 0 BBAEMN CC[C@@H]1CN(C(=O)[C@H](N)COC)C[C@@H](C)O1 ZINC000262400684 535838000 /nfs/dbraw/zinc/83/80/00/535838000.db2.gz ZPJJLCQHEAHMIO-OPRDCNLKSA-N 0 1 230.308 -0.014 10 0 BBAEMN COC[C@@H](N)C(=O)Nc1c2c(nn1C)CCC2 ZINC000262448992 536670274 /nfs/dbraw/zinc/67/02/74/536670274.db2.gz VRXBWZUBYQITCS-MRVPVSSYSA-N 0 1 238.291 -0.179 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCCC[C@@H]1C(N)=O ZINC000262523503 135308450 /nfs/dbraw/zinc/30/84/50/135308450.db2.gz LAPITDXRMNZEJK-CIUDSAMLSA-N 0 1 243.307 -0.880 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCC[C@H]1C(N)=O ZINC000262523504 135308728 /nfs/dbraw/zinc/30/87/28/135308728.db2.gz LAPITDXRMNZEJK-HRDYMLBCSA-N 0 1 243.307 -0.880 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCCC[C@H]1C(N)=O ZINC000262523505 135308542 /nfs/dbraw/zinc/30/85/42/135308542.db2.gz LAPITDXRMNZEJK-VGMNWLOBSA-N 0 1 243.307 -0.880 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1C(N)=O ZINC000262523506 135308976 /nfs/dbraw/zinc/30/89/76/135308976.db2.gz LAPITDXRMNZEJK-XHNCKOQMSA-N 0 1 243.307 -0.880 10 0 BBAEMN COC[C@@H](N)C(=O)NC1(C(N)=O)CCCCC1 ZINC000262611560 135308835 /nfs/dbraw/zinc/30/88/35/135308835.db2.gz YQNBETTZJPXERK-MRVPVSSYSA-N 0 1 243.307 -0.736 10 0 BBAEMN COC[C@H](N)C(=O)NC1(C(N)=O)CCCCC1 ZINC000262611561 135308591 /nfs/dbraw/zinc/30/85/91/135308591.db2.gz YQNBETTZJPXERK-QMMMGPOBSA-N 0 1 243.307 -0.736 10 0 BBAEMN C[C@H](O)C[N@@H+]1CCN(C(=O)C2([NH3+])CC2)C[C@@H]1C ZINC000262696029 135314630 /nfs/dbraw/zinc/31/46/30/135314630.db2.gz DGXZKXHSFXCHKN-UWVGGRQHSA-N 0 1 241.335 -0.609 10 0 BBAEMN C[C@H](O)C[N@@H+]1CCN(C(=O)C2([NH3+])CC2)C[C@H]1C ZINC000262696030 135314526 /nfs/dbraw/zinc/31/45/26/135314526.db2.gz DGXZKXHSFXCHKN-ZJUUUORDSA-N 0 1 241.335 -0.609 10 0 BBAEMN C[C@H](NC(=O)[C@H]1CC(F)(F)CN1)c1nnc[nH]1 ZINC000262734075 135315402 /nfs/dbraw/zinc/31/54/02/135315402.db2.gz BYSBRHAFABLHFM-NTSWFWBYSA-N 0 1 245.233 -0.021 10 0 BBAEMN C[C@@H](NC(=O)[C@H]1CC(F)(F)CN1)c1nnc[nH]1 ZINC000262734077 135315170 /nfs/dbraw/zinc/31/51/70/135315170.db2.gz BYSBRHAFABLHFM-PHDIDXHHSA-N 0 1 245.233 -0.021 10 0 BBAEMN C[C@@H](NC(=O)[C@@H]1CC(F)(F)CN1)c1nnc[nH]1 ZINC000262734079 135315432 /nfs/dbraw/zinc/31/54/32/135315432.db2.gz BYSBRHAFABLHFM-RITPCOANSA-N 0 1 245.233 -0.021 10 0 BBAEMN C[C@H](NC(=O)[C@@H]1CC(F)(F)CN1)c1nnc[nH]1 ZINC000262734080 135315484 /nfs/dbraw/zinc/31/54/84/135315484.db2.gz BYSBRHAFABLHFM-WDSKDSINSA-N 0 1 245.233 -0.021 10 0 BBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)COC)C1 ZINC000262781605 135317914 /nfs/dbraw/zinc/31/79/14/135317914.db2.gz JDKUOBINFMRWON-UHFFFAOYSA-N 0 1 244.291 -0.314 10 0 BBAEMN COC[C@H](N)C(=O)NCc1cn2ccccc2n1 ZINC000263256570 135342931 /nfs/dbraw/zinc/34/29/31/135342931.db2.gz RCGBDLFZNUTXJG-JTQLQIEISA-N 0 1 248.286 -0.076 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1cn2ccccc2n1 ZINC000263256572 536665104 /nfs/dbraw/zinc/66/51/04/536665104.db2.gz RCGBDLFZNUTXJG-SNVBAGLBSA-N 0 1 248.286 -0.076 10 0 BBAEMN O=C(NCCn1cncn1)C(F)(F)F ZINC000263712937 182217076 /nfs/dbraw/zinc/21/70/76/182217076.db2.gz AOTOFFIVURSWAL-UHFFFAOYSA-N 0 1 208.143 -0.043 10 0 BBAEMN CO[C@]1(C(=O)Nc2nc(C)n[nH]2)CCOC1 ZINC000276507498 386336155 /nfs/dbraw/zinc/33/61/55/386336155.db2.gz YTXUAQQTBZTNOU-SECBINFHSA-N 0 1 226.236 -0.143 10 0 BBAEMN CO[C@]1(C(=O)Nc2nnc(C)[nH]2)CCOC1 ZINC000276507498 386336149 /nfs/dbraw/zinc/33/61/49/386336149.db2.gz YTXUAQQTBZTNOU-SECBINFHSA-N 0 1 226.236 -0.143 10 0 BBAEMN CO[C@@]1(C(=O)Nc2nc(C)n[nH]2)CCOC1 ZINC000276507502 388349952 /nfs/dbraw/zinc/34/99/52/388349952.db2.gz YTXUAQQTBZTNOU-VIFPVBQESA-N 0 1 226.236 -0.143 10 0 BBAEMN CO[C@@]1(C(=O)Nc2nnc(C)[nH]2)CCOC1 ZINC000276507502 388349950 /nfs/dbraw/zinc/34/99/50/388349950.db2.gz YTXUAQQTBZTNOU-VIFPVBQESA-N 0 1 226.236 -0.143 10 0 BBAEMN Cc1cn[nH]c1CN1CCO[C@@H](CO)C1 ZINC000284099804 385851729 /nfs/dbraw/zinc/85/17/29/385851729.db2.gz OIVDHYVUXMLGJR-SECBINFHSA-N 0 1 211.265 -0.089 10 0 BBAEMN Cc1cn[nH]c1CN1CCO[C@H](CO)C1 ZINC000284099807 385850140 /nfs/dbraw/zinc/85/01/40/385850140.db2.gz OIVDHYVUXMLGJR-VIFPVBQESA-N 0 1 211.265 -0.089 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(c2ncnc3[nH]cnc32)C1 ZINC000284646247 398128583 /nfs/dbraw/zinc/12/85/83/398128583.db2.gz WJHRQXFRAURSPZ-JGVFFNPUSA-N 0 1 249.274 -0.061 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(C(=O)c2cc(C)[nH]n2)C1 ZINC000284730254 385881647 /nfs/dbraw/zinc/88/16/47/385881647.db2.gz DFDQTQCWDVRMSM-DTWKUNHWSA-N 0 1 239.275 -0.060 10 0 BBAEMN NC(=O)[C@@]1(O)CCCN(Cc2ccccn2)C1 ZINC000284825825 181275357 /nfs/dbraw/zinc/27/53/57/181275357.db2.gz MFBGQFHDLLHKHG-GFCCVEGCSA-N 0 1 235.287 -0.106 10 0 BBAEMN NC(=O)[C@]1(O)CCCN(Cc2ccccn2)C1 ZINC000284825827 181284973 /nfs/dbraw/zinc/28/49/73/181284973.db2.gz MFBGQFHDLLHKHG-LBPRGKRZSA-N 0 1 235.287 -0.106 10 0 BBAEMN CCN(CC)CC(=O)N1C[C@H](F)C[C@H]1C(N)=O ZINC000299745596 388845983 /nfs/dbraw/zinc/84/59/83/388845983.db2.gz RHNPVLBXSULISB-BDAKNGLRSA-N 0 1 245.298 -0.248 10 0 BBAEMN C[C@@H]1CN([C@@H]2CCC[C@H]2O)C[C@H](CO)O1 ZINC000299907053 488194775 /nfs/dbraw/zinc/19/47/75/488194775.db2.gz HUYVEFUIZJSEOI-GWOFURMSSA-N 0 1 215.293 -0.019 10 0 BBAEMN C[C@H]1CN([C@@H]2CCC[C@H]2O)C[C@H](CO)O1 ZINC000299907054 488194557 /nfs/dbraw/zinc/19/45/57/488194557.db2.gz HUYVEFUIZJSEOI-LNFKQOIKSA-N 0 1 215.293 -0.019 10 0 BBAEMN C[C@H]1CN(CC(N)=S)C[C@H](CO)O1 ZINC000299913155 349882025 /nfs/dbraw/zinc/88/20/25/349882025.db2.gz OYIQLLZGXYVATR-NKWVEPMBSA-N 0 1 204.295 -0.646 10 0 BBAEMN C[C@@H]1CN(CC(N)=S)C[C@H](CO)O1 ZINC000299913156 343629246 /nfs/dbraw/zinc/62/92/46/343629246.db2.gz OYIQLLZGXYVATR-RNFRBKRXSA-N 0 1 204.295 -0.646 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@@H](C)[C@H](OC)C1 ZINC000299919740 364821704 /nfs/dbraw/zinc/82/17/04/364821704.db2.gz WVZXJMYZBBMWNR-KXUCPTDWSA-N 0 1 230.308 -0.157 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@H](C)[C@H](OC)C1 ZINC000299919742 364821685 /nfs/dbraw/zinc/82/16/85/364821685.db2.gz WVZXJMYZBBMWNR-LPEHRKFASA-N 0 1 230.308 -0.157 10 0 BBAEMN C[C@@H]1CC[C@H](C(=O)NC[C@H]2COCCN2)O1 ZINC000300044305 388346559 /nfs/dbraw/zinc/34/65/59/388346559.db2.gz AZUMJDLUIZXFIT-KXUCPTDWSA-N 0 1 228.292 -0.342 10 0 BBAEMN N[C@@]1(C(=O)[O-])CC[N@H+]([C@H]2CCOC2)C1 ZINC000300230379 358595110 /nfs/dbraw/zinc/59/51/10/358595110.db2.gz XYHUXIYPNZNQHB-CBAPKCEASA-N 0 1 200.238 -0.737 10 0 BBAEMN N[C@@]1(C(=O)[O-])CC[N@@H+]([C@H]2CCOC2)C1 ZINC000300230379 358595108 /nfs/dbraw/zinc/59/51/08/358595108.db2.gz XYHUXIYPNZNQHB-CBAPKCEASA-N 0 1 200.238 -0.737 10 0 BBAEMN N[C@]1(C(=O)[O-])CC[N@H+]([C@H]2CCOC2)C1 ZINC000300230380 358594815 /nfs/dbraw/zinc/59/48/15/358594815.db2.gz XYHUXIYPNZNQHB-IONNQARKSA-N 0 1 200.238 -0.737 10 0 BBAEMN N[C@]1(C(=O)[O-])CC[N@@H+]([C@H]2CCOC2)C1 ZINC000300230380 358594808 /nfs/dbraw/zinc/59/48/08/358594808.db2.gz XYHUXIYPNZNQHB-IONNQARKSA-N 0 1 200.238 -0.737 10 0 BBAEMN CNC(=O)CSc1ccnc(NN)n1 ZINC000300762021 352573931 /nfs/dbraw/zinc/57/39/31/352573931.db2.gz AXNIYGWRFJSOFG-UHFFFAOYSA-N 0 1 213.266 -0.400 10 0 BBAEMN NC(=O)CNc1c[nH+]c(N)cc1C(=O)[O-] ZINC000300801221 360514079 /nfs/dbraw/zinc/51/40/79/360514079.db2.gz WICCEPXTTOUHIY-UHFFFAOYSA-N 0 1 210.193 -0.741 10 0 BBAEMN COC(=O)c1cnc(-c2nc[nH]n2)[nH]c1=O ZINC000300816999 537863742 /nfs/dbraw/zinc/86/37/42/537863742.db2.gz CUSSXAHFPDSTHX-UHFFFAOYSA-N 0 1 221.176 -0.246 10 0 BBAEMN CC(C)[C@H](O)CN1CCO[C@@H](CO)C1 ZINC000300859906 191128908 /nfs/dbraw/zinc/12/89/08/191128908.db2.gz IUXBVDJCFARMRE-NXEZZACHSA-N 0 1 203.282 -0.304 10 0 BBAEMN CC(C)[C@@H](O)CN1CCO[C@H](CO)C1 ZINC000300859909 384611764 /nfs/dbraw/zinc/61/17/64/384611764.db2.gz IUXBVDJCFARMRE-UWVGGRQHSA-N 0 1 203.282 -0.304 10 0 BBAEMN CC(C)[C@H](O)CN1CCO[C@H](CO)C1 ZINC000300859913 187312995 /nfs/dbraw/zinc/31/29/95/187312995.db2.gz IUXBVDJCFARMRE-VHSXEESVSA-N 0 1 203.282 -0.304 10 0 BBAEMN CC(C)[C@@H](O)CN1CCO[C@@H](CO)C1 ZINC000300859916 385003072 /nfs/dbraw/zinc/00/30/72/385003072.db2.gz IUXBVDJCFARMRE-ZJUUUORDSA-N 0 1 203.282 -0.304 10 0 BBAEMN Cc1cnc(NN)nc1SCC(N)=O ZINC000300884579 363099983 /nfs/dbraw/zinc/09/99/83/363099983.db2.gz ZZXVZDJRTOFYSJ-UHFFFAOYSA-N 0 1 213.266 -0.352 10 0 BBAEMN CCn1ccc(NC(=O)[C@H](N)COC)n1 ZINC000300895695 487547214 /nfs/dbraw/zinc/54/72/14/487547214.db2.gz PHKDKRBPVCLSBD-SSDOTTSWSA-N 0 1 212.253 -0.185 10 0 BBAEMN CCn1ccc(NC(=O)[C@@H](N)COC)n1 ZINC000300895698 487547123 /nfs/dbraw/zinc/54/71/23/487547123.db2.gz PHKDKRBPVCLSBD-ZETCQYMHSA-N 0 1 212.253 -0.185 10 0 BBAEMN NC[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CC[C@@H](O)[C@@H]2C1 ZINC000300945374 363176081 /nfs/dbraw/zinc/17/60/81/363176081.db2.gz DZKALCRUTPTVMA-JQCXWYLXSA-N 0 1 214.265 -0.899 10 0 BBAEMN NC[C@H](C(=O)[O-])[N@@H+]1C[C@@H]2CC[C@@H](O)[C@@H]2C1 ZINC000300945374 363176075 /nfs/dbraw/zinc/17/60/75/363176075.db2.gz DZKALCRUTPTVMA-JQCXWYLXSA-N 0 1 214.265 -0.899 10 0 BBAEMN [NH3+]C[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CC[C@@H](O)[C@@H]2C1 ZINC000300945374 363176070 /nfs/dbraw/zinc/17/60/70/363176070.db2.gz DZKALCRUTPTVMA-JQCXWYLXSA-N 0 1 214.265 -0.899 10 0 BBAEMN NC[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CC[C@H](O)[C@@H]2C1 ZINC000300945377 363176180 /nfs/dbraw/zinc/17/61/80/363176180.db2.gz DZKALCRUTPTVMA-KDXUFGMBSA-N 0 1 214.265 -0.899 10 0 BBAEMN NC[C@H](C(=O)[O-])[N@@H+]1C[C@@H]2CC[C@H](O)[C@@H]2C1 ZINC000300945377 363176176 /nfs/dbraw/zinc/17/61/76/363176176.db2.gz DZKALCRUTPTVMA-KDXUFGMBSA-N 0 1 214.265 -0.899 10 0 BBAEMN [NH3+]C[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CC[C@H](O)[C@@H]2C1 ZINC000300945377 363176168 /nfs/dbraw/zinc/17/61/68/363176168.db2.gz DZKALCRUTPTVMA-KDXUFGMBSA-N 0 1 214.265 -0.899 10 0 BBAEMN NC[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1 ZINC000300945379 363175581 /nfs/dbraw/zinc/17/55/81/363175581.db2.gz DZKALCRUTPTVMA-MAUMQABQSA-N 0 1 214.265 -0.899 10 0 BBAEMN NC[C@H](C(=O)[O-])[N@@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1 ZINC000300945379 363175573 /nfs/dbraw/zinc/17/55/73/363175573.db2.gz DZKALCRUTPTVMA-MAUMQABQSA-N 0 1 214.265 -0.899 10 0 BBAEMN [NH3+]C[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1 ZINC000300945379 363175570 /nfs/dbraw/zinc/17/55/70/363175570.db2.gz DZKALCRUTPTVMA-MAUMQABQSA-N 0 1 214.265 -0.899 10 0 BBAEMN NC[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000300945381 363175918 /nfs/dbraw/zinc/17/59/18/363175918.db2.gz DZKALCRUTPTVMA-RBXMUDONSA-N 0 1 214.265 -0.899 10 0 BBAEMN NC[C@H](C(=O)[O-])[N@@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000300945381 363175914 /nfs/dbraw/zinc/17/59/14/363175914.db2.gz DZKALCRUTPTVMA-RBXMUDONSA-N 0 1 214.265 -0.899 10 0 BBAEMN [NH3+]C[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000300945381 363175910 /nfs/dbraw/zinc/17/59/10/363175910.db2.gz DZKALCRUTPTVMA-RBXMUDONSA-N 0 1 214.265 -0.899 10 0 BBAEMN C[C@@]1(O)CCC[N@H+]([C@H](CN)C(=O)[O-])CC1 ZINC000300987786 363260996 /nfs/dbraw/zinc/26/09/96/363260996.db2.gz IYJRZANYBOVJRJ-PSASIEDQSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@@]1(O)CCC[N@@H+]([C@H](CN)C(=O)[O-])CC1 ZINC000300987786 363260990 /nfs/dbraw/zinc/26/09/90/363260990.db2.gz IYJRZANYBOVJRJ-PSASIEDQSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@@]1(O)CCC[N@H+]([C@H](C[NH3+])C(=O)[O-])CC1 ZINC000300987786 363260986 /nfs/dbraw/zinc/26/09/86/363260986.db2.gz IYJRZANYBOVJRJ-PSASIEDQSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@]1(O)CCC[N@H+]([C@H](CN)C(=O)[O-])CC1 ZINC000300987788 363260629 /nfs/dbraw/zinc/26/06/29/363260629.db2.gz IYJRZANYBOVJRJ-SCZZXKLOSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@]1(O)CCC[N@@H+]([C@H](CN)C(=O)[O-])CC1 ZINC000300987788 363260626 /nfs/dbraw/zinc/26/06/26/363260626.db2.gz IYJRZANYBOVJRJ-SCZZXKLOSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@]1(O)CCC[N@H+]([C@H](C[NH3+])C(=O)[O-])CC1 ZINC000300987788 363260623 /nfs/dbraw/zinc/26/06/23/363260623.db2.gz IYJRZANYBOVJRJ-SCZZXKLOSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@@]1(O)CCC[N@H+]([C@@H](CN)C(=O)[O-])CC1 ZINC000300987791 363260734 /nfs/dbraw/zinc/26/07/34/363260734.db2.gz IYJRZANYBOVJRJ-WCBMZHEXSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@@]1(O)CCC[N@@H+]([C@@H](CN)C(=O)[O-])CC1 ZINC000300987791 363260728 /nfs/dbraw/zinc/26/07/28/363260728.db2.gz IYJRZANYBOVJRJ-WCBMZHEXSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@@]1(O)CCC[N@H+]([C@@H](C[NH3+])C(=O)[O-])CC1 ZINC000300987791 363260724 /nfs/dbraw/zinc/26/07/24/363260724.db2.gz IYJRZANYBOVJRJ-WCBMZHEXSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@]1(O)CCC[N@H+]([C@@H](CN)C(=O)[O-])CC1 ZINC000300987794 363260407 /nfs/dbraw/zinc/26/04/07/363260407.db2.gz IYJRZANYBOVJRJ-WPRPVWTQSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@]1(O)CCC[N@@H+]([C@@H](CN)C(=O)[O-])CC1 ZINC000300987794 363260404 /nfs/dbraw/zinc/26/04/04/363260404.db2.gz IYJRZANYBOVJRJ-WPRPVWTQSA-N 0 1 216.281 -0.365 10 0 BBAEMN C[C@]1(O)CCC[N@H+]([C@@H](C[NH3+])C(=O)[O-])CC1 ZINC000300987794 363260399 /nfs/dbraw/zinc/26/03/99/363260399.db2.gz IYJRZANYBOVJRJ-WPRPVWTQSA-N 0 1 216.281 -0.365 10 0 BBAEMN CN(CCOCCO)C[C@H]1CNC(=O)O1 ZINC000301020745 529923445 /nfs/dbraw/zinc/92/34/45/529923445.db2.gz KDQFRRJLZUMZNY-MRVPVSSYSA-N 0 1 218.253 -0.965 10 0 BBAEMN CN(CCOCCO)C[C@@H]1CNC(=O)O1 ZINC000301020747 529923543 /nfs/dbraw/zinc/92/35/43/529923543.db2.gz KDQFRRJLZUMZNY-QMMMGPOBSA-N 0 1 218.253 -0.965 10 0 BBAEMN C[N@@H+](CC(=O)[O-])[C@@H]1CC(=O)N2CCC[C@H]12 ZINC000301033108 352585794 /nfs/dbraw/zinc/58/57/94/352585794.db2.gz SFBVXWRAAFOQTB-HTQZYQBOSA-N 0 1 212.249 -0.234 10 0 BBAEMN C[N@@H+](CC(=O)[O-])[C@@H]1CC(=O)N2CCC[C@@H]12 ZINC000301033109 363356974 /nfs/dbraw/zinc/35/69/74/363356974.db2.gz SFBVXWRAAFOQTB-JGVFFNPUSA-N 0 1 212.249 -0.234 10 0 BBAEMN C[N@@H+](CC(=O)[O-])[C@H]1CC(=O)N2CCC[C@H]12 ZINC000301033110 363357719 /nfs/dbraw/zinc/35/77/19/363357719.db2.gz SFBVXWRAAFOQTB-SFYZADRCSA-N 0 1 212.249 -0.234 10 0 BBAEMN C[N@@H+](CC(=O)[O-])[C@H]1CC(=O)N2CCC[C@@H]12 ZINC000301033111 363357777 /nfs/dbraw/zinc/35/77/77/363357777.db2.gz SFBVXWRAAFOQTB-YUMQZZPRSA-N 0 1 212.249 -0.234 10 0 BBAEMN C[C@]1(O)CCC[N@H+]([C@H](CN)C(=O)[O-])C1 ZINC000301038209 352585824 /nfs/dbraw/zinc/58/58/24/352585824.db2.gz VBFXJTRDXSDJDD-APPZFPTMSA-N 0 1 202.254 -0.755 10 0 BBAEMN C[C@]1(O)CCC[N@@H+]([C@H](CN)C(=O)[O-])C1 ZINC000301038209 352585820 /nfs/dbraw/zinc/58/58/20/352585820.db2.gz VBFXJTRDXSDJDD-APPZFPTMSA-N 0 1 202.254 -0.755 10 0 BBAEMN C[C@]1(O)CCC[N@H+]([C@@H](CN)C(=O)[O-])C1 ZINC000301038210 363358484 /nfs/dbraw/zinc/35/84/84/363358484.db2.gz VBFXJTRDXSDJDD-CBAPKCEASA-N 0 1 202.254 -0.755 10 0 BBAEMN C[C@]1(O)CCC[N@@H+]([C@@H](CN)C(=O)[O-])C1 ZINC000301038210 363358483 /nfs/dbraw/zinc/35/84/83/363358483.db2.gz VBFXJTRDXSDJDD-CBAPKCEASA-N 0 1 202.254 -0.755 10 0 BBAEMN C[C@@]1(O)CCC[N@H+]([C@@H](CN)C(=O)[O-])C1 ZINC000301038211 363358646 /nfs/dbraw/zinc/35/86/46/363358646.db2.gz VBFXJTRDXSDJDD-IONNQARKSA-N 0 1 202.254 -0.755 10 0 BBAEMN C[C@@]1(O)CCC[N@@H+]([C@@H](CN)C(=O)[O-])C1 ZINC000301038211 363358642 /nfs/dbraw/zinc/35/86/42/363358642.db2.gz VBFXJTRDXSDJDD-IONNQARKSA-N 0 1 202.254 -0.755 10 0 BBAEMN C[C@@]1(O)CCC[N@H+]([C@H](CN)C(=O)[O-])C1 ZINC000301038212 363358572 /nfs/dbraw/zinc/35/85/72/363358572.db2.gz VBFXJTRDXSDJDD-VXNVDRBHSA-N 0 1 202.254 -0.755 10 0 BBAEMN C[C@@]1(O)CCC[N@@H+]([C@H](CN)C(=O)[O-])C1 ZINC000301038212 363358569 /nfs/dbraw/zinc/35/85/69/363358569.db2.gz VBFXJTRDXSDJDD-VXNVDRBHSA-N 0 1 202.254 -0.755 10 0 BBAEMN COC[C@H](O)CN(C)c1ccncc1C(N)=O ZINC000302030489 386898004 /nfs/dbraw/zinc/89/80/04/386898004.db2.gz NBHWAHKPIQHVRP-MRVPVSSYSA-N 0 1 239.275 -0.376 10 0 BBAEMN COC[C@@H](O)CN(C)c1ccncc1C(N)=O ZINC000302030490 386899158 /nfs/dbraw/zinc/89/91/58/386899158.db2.gz NBHWAHKPIQHVRP-QMMMGPOBSA-N 0 1 239.275 -0.376 10 0 BBAEMN NS(=O)(=O)NN=c1cncc(Cl)[nH]1 ZINC000306158232 358953807 /nfs/dbraw/zinc/95/38/07/358953807.db2.gz DUKZYMRQZFBQSJ-UHFFFAOYSA-N 0 1 223.645 -0.750 10 0 BBAEMN NS(=O)(=O)NNc1cncc(Cl)n1 ZINC000306158232 358953805 /nfs/dbraw/zinc/95/38/05/358953805.db2.gz DUKZYMRQZFBQSJ-UHFFFAOYSA-N 0 1 223.645 -0.750 10 0 BBAEMN O=C1CCC[C@@H]1N1CCC[C@](O)(CO)C1 ZINC000306168269 371994814 /nfs/dbraw/zinc/99/48/14/371994814.db2.gz JRMGHKBOCPTICA-GXSJLCMTSA-N 0 1 213.277 -0.073 10 0 BBAEMN O=C1CCC[C@H]1N1CCC[C@@](O)(CO)C1 ZINC000306168279 371995485 /nfs/dbraw/zinc/99/54/85/371995485.db2.gz JRMGHKBOCPTICA-KOLCDFICSA-N 0 1 213.277 -0.073 10 0 BBAEMN O=C1CCC[C@H]1N1CCC[C@](O)(CO)C1 ZINC000306168289 371995139 /nfs/dbraw/zinc/99/51/39/371995139.db2.gz JRMGHKBOCPTICA-MWLCHTKSSA-N 0 1 213.277 -0.073 10 0 BBAEMN O=C1CCC[C@@H]1N1CCC[C@@](O)(CO)C1 ZINC000306168297 371995537 /nfs/dbraw/zinc/99/55/37/371995537.db2.gz JRMGHKBOCPTICA-ONGXEEELSA-N 0 1 213.277 -0.073 10 0 BBAEMN O=c1[n-]nc(C[N@@H+]2CC[C@H](O)C2)s1 ZINC000306171436 358982040 /nfs/dbraw/zinc/98/20/40/358982040.db2.gz AXCBENSTWVBKKI-YFKPBYRVSA-N 0 1 201.251 -0.602 10 0 BBAEMN O=c1[n-]nc(C[N@H+]2CC[C@H](O)C2)s1 ZINC000306171436 358982036 /nfs/dbraw/zinc/98/20/36/358982036.db2.gz AXCBENSTWVBKKI-YFKPBYRVSA-N 0 1 201.251 -0.602 10 0 BBAEMN CS(C)(=O)=NC(=O)c1n[nH]c(N)n1 ZINC000306175595 358982674 /nfs/dbraw/zinc/98/26/74/358982674.db2.gz WUBWXXATENDXHU-UHFFFAOYSA-N 0 1 203.227 -0.745 10 0 BBAEMN O=c1[n-]nc(C[N@@H+]2CC[C@@H](O)C2)s1 ZINC000306184084 359002432 /nfs/dbraw/zinc/00/24/32/359002432.db2.gz AXCBENSTWVBKKI-RXMQYKEDSA-N 0 1 201.251 -0.602 10 0 BBAEMN O=c1[n-]nc(C[N@H+]2CC[C@@H](O)C2)s1 ZINC000306184084 359002429 /nfs/dbraw/zinc/00/24/29/359002429.db2.gz AXCBENSTWVBKKI-RXMQYKEDSA-N 0 1 201.251 -0.602 10 0 BBAEMN CNC(=S)NC[C@@H]1C[C@@H](O)CN1C ZINC000306221318 359346430 /nfs/dbraw/zinc/34/64/30/359346430.db2.gz JIPCLOJTOGQKCM-NKWVEPMBSA-N 0 1 203.311 -0.855 10 0 BBAEMN C[C@@H]1CN(C[C@@H](O)C(=O)[O-])C[C@H](C)[N@@H+]1C ZINC000306236493 352997808 /nfs/dbraw/zinc/99/78/08/352997808.db2.gz OFRLHUIFMMIFCJ-HRDYMLBCSA-N 0 1 216.281 -0.544 10 0 BBAEMN C[C@@H]1CN(C[C@@H](O)C(=O)[O-])C[C@H](C)[N@H+]1C ZINC000306236493 352997805 /nfs/dbraw/zinc/99/78/05/352997805.db2.gz OFRLHUIFMMIFCJ-HRDYMLBCSA-N 0 1 216.281 -0.544 10 0 BBAEMN C[C@@H]1C[N@H+](C[C@@H](O)C(=O)[O-])C[C@H](C)N1C ZINC000306236493 352997804 /nfs/dbraw/zinc/99/78/04/352997804.db2.gz OFRLHUIFMMIFCJ-HRDYMLBCSA-N 0 1 216.281 -0.544 10 0 BBAEMN C[C@@H]1CN(C[C@H](O)C(=O)[O-])C[C@H](C)[N@@H+]1C ZINC000306236510 359396937 /nfs/dbraw/zinc/39/69/37/359396937.db2.gz OFRLHUIFMMIFCJ-YIZRAAEISA-N 0 1 216.281 -0.544 10 0 BBAEMN C[C@@H]1CN(C[C@H](O)C(=O)[O-])C[C@H](C)[N@H+]1C ZINC000306236510 359396930 /nfs/dbraw/zinc/39/69/30/359396930.db2.gz OFRLHUIFMMIFCJ-YIZRAAEISA-N 0 1 216.281 -0.544 10 0 BBAEMN C[C@@H]1C[N@H+](C[C@H](O)C(=O)[O-])C[C@H](C)N1C ZINC000306236510 359396926 /nfs/dbraw/zinc/39/69/26/359396926.db2.gz OFRLHUIFMMIFCJ-YIZRAAEISA-N 0 1 216.281 -0.544 10 0 BBAEMN CS(C)(=O)=NS(=O)(=O)c1c[nH]cn1 ZINC000306263712 359484948 /nfs/dbraw/zinc/48/49/48/359484948.db2.gz NLRRQVOVCIMEOK-UHFFFAOYSA-N 0 1 223.279 -0.174 10 0 BBAEMN CN(C)C(=O)c1n[nH]c(=S)[nH]c1=O ZINC000306273388 387450968 /nfs/dbraw/zinc/45/09/68/387450968.db2.gz ZHYRWDWDRYBALD-UHFFFAOYSA-N 0 1 200.223 -0.432 10 0 BBAEMN C[C@@H]1[C@@]2(CCS1(=O)=O)CNCCO2 ZINC000306274820 387454719 /nfs/dbraw/zinc/45/47/19/387454719.db2.gz BIJFOMUAVGBQKH-HTQZYQBOSA-N 0 1 205.279 -0.448 10 0 BBAEMN C[C@H]1[C@@]2(CCS1(=O)=O)CNCCO2 ZINC000306274822 387454770 /nfs/dbraw/zinc/45/47/70/387454770.db2.gz BIJFOMUAVGBQKH-JGVFFNPUSA-N 0 1 205.279 -0.448 10 0 BBAEMN C[C@@H]1[C@]2(CCS1(=O)=O)CNCCO2 ZINC000306274824 359506337 /nfs/dbraw/zinc/50/63/37/359506337.db2.gz BIJFOMUAVGBQKH-SFYZADRCSA-N 0 1 205.279 -0.448 10 0 BBAEMN C[C@H]1[C@]2(CCS1(=O)=O)CNCCO2 ZINC000306274825 359506451 /nfs/dbraw/zinc/50/64/51/359506451.db2.gz BIJFOMUAVGBQKH-YUMQZZPRSA-N 0 1 205.279 -0.448 10 0 BBAEMN C[C@H]1[C@@]2(CCS1(=O)=O)CN=C(N)O2 ZINC000306332525 359633108 /nfs/dbraw/zinc/63/31/08/359633108.db2.gz HJZBDVCOPLKMIF-CAHLUQPWSA-N 0 1 204.251 -0.723 10 0 BBAEMN C[C@H]1[C@]2(CCS1(=O)=O)CN=C(N)O2 ZINC000306332531 359633576 /nfs/dbraw/zinc/63/35/76/359633576.db2.gz HJZBDVCOPLKMIF-FSPLSTOPSA-N 0 1 204.251 -0.723 10 0 BBAEMN C[C@@H]1[C@@]2(CCS1(=O)=O)CN=C(N)O2 ZINC000306332538 353005382 /nfs/dbraw/zinc/00/53/82/353005382.db2.gz HJZBDVCOPLKMIF-IYSWYEEDSA-N 0 1 204.251 -0.723 10 0 BBAEMN C[C@@H]1[C@]2(CCS1(=O)=O)CN=C(N)O2 ZINC000306332544 359633077 /nfs/dbraw/zinc/63/30/77/359633077.db2.gz HJZBDVCOPLKMIF-VDTYLAMSSA-N 0 1 204.251 -0.723 10 0 BBAEMN C[C@H]1[C@@]2(CCS1(=O)=O)COC(=N)N2 ZINC000306334707 359636053 /nfs/dbraw/zinc/63/60/53/359636053.db2.gz JECDQGYWVGOULZ-CAHLUQPWSA-N 0 1 204.251 -0.723 10 0 BBAEMN C[C@H]1[C@]2(CCS1(=O)=O)COC(=N)N2 ZINC000306334708 359635849 /nfs/dbraw/zinc/63/58/49/359635849.db2.gz JECDQGYWVGOULZ-FSPLSTOPSA-N 0 1 204.251 -0.723 10 0 BBAEMN C[C@@H]1[C@@]2(CCS1(=O)=O)COC(=N)N2 ZINC000306334709 359636045 /nfs/dbraw/zinc/63/60/45/359636045.db2.gz JECDQGYWVGOULZ-IYSWYEEDSA-N 0 1 204.251 -0.723 10 0 BBAEMN C[C@@H]1[C@]2(CCS1(=O)=O)COC(=N)N2 ZINC000306334710 359635734 /nfs/dbraw/zinc/63/57/34/359635734.db2.gz JECDQGYWVGOULZ-VDTYLAMSSA-N 0 1 204.251 -0.723 10 0 BBAEMN C[C@@H]1[C@H](C)[S@@](=O)CCN1C(=O)CN ZINC000306367511 372013775 /nfs/dbraw/zinc/01/37/75/372013775.db2.gz HEJMAPCSQCWKCW-HHSDFAELSA-N 0 1 204.295 -0.687 10 0 BBAEMN C[C@@H]1[C@@H](C)[S@](=O)CCN1C(=O)CN ZINC000306367513 372014097 /nfs/dbraw/zinc/01/40/97/372014097.db2.gz HEJMAPCSQCWKCW-FRSIUCEKSA-N 0 1 204.295 -0.687 10 0 BBAEMN C[C@@H]1[C@@H](C)[S@@](=O)CCN1C(=O)CN ZINC000306367515 372013853 /nfs/dbraw/zinc/01/38/53/372013853.db2.gz HEJMAPCSQCWKCW-FWXDICJISA-N 0 1 204.295 -0.687 10 0 BBAEMN C[C@@H]1[C@H](C)[S@](=O)CCN1C(=O)CN ZINC000306367517 372014076 /nfs/dbraw/zinc/01/40/76/372014076.db2.gz HEJMAPCSQCWKCW-DDZXGWPLSA-N 0 1 204.295 -0.687 10 0 BBAEMN COc1ncncc1NS(C)(=O)=O ZINC000306372091 359705422 /nfs/dbraw/zinc/70/54/22/359705422.db2.gz CQTJSXPHYMXZNU-UHFFFAOYSA-N 0 1 203.223 -0.143 10 0 BBAEMN Cc1nc(NN)sc1S(N)(=O)=O ZINC000306375839 359711432 /nfs/dbraw/zinc/71/14/32/359711432.db2.gz YLZCJMPUKROMAH-UHFFFAOYSA-N 0 1 208.268 -0.615 10 0 BBAEMN Cc1n[nH]c(S[C@@H]2COC[C@@H]2O)n1 ZINC000306379069 359720817 /nfs/dbraw/zinc/72/08/17/359720817.db2.gz POLLQUVUCKVVSI-NTSWFWBYSA-N 0 1 201.251 -0.035 10 0 BBAEMN Cc1nnc(S[C@@H]2COC[C@@H]2O)[nH]1 ZINC000306379069 359720812 /nfs/dbraw/zinc/72/08/12/359720812.db2.gz POLLQUVUCKVVSI-NTSWFWBYSA-N 0 1 201.251 -0.035 10 0 BBAEMN Cc1n[nH]c(S[C@@H]2COC[C@H]2O)n1 ZINC000306379070 359720763 /nfs/dbraw/zinc/72/07/63/359720763.db2.gz POLLQUVUCKVVSI-PHDIDXHHSA-N 0 1 201.251 -0.035 10 0 BBAEMN Cc1nnc(S[C@@H]2COC[C@H]2O)[nH]1 ZINC000306379070 359720756 /nfs/dbraw/zinc/72/07/56/359720756.db2.gz POLLQUVUCKVVSI-PHDIDXHHSA-N 0 1 201.251 -0.035 10 0 BBAEMN Cc1n[nH]c(S[C@H]2COC[C@H]2O)n1 ZINC000306379071 359720644 /nfs/dbraw/zinc/72/06/44/359720644.db2.gz POLLQUVUCKVVSI-RITPCOANSA-N 0 1 201.251 -0.035 10 0 BBAEMN Cc1nnc(S[C@H]2COC[C@H]2O)[nH]1 ZINC000306379071 359720639 /nfs/dbraw/zinc/72/06/39/359720639.db2.gz POLLQUVUCKVVSI-RITPCOANSA-N 0 1 201.251 -0.035 10 0 BBAEMN Cc1n[nH]c(S[C@H]2COC[C@@H]2O)n1 ZINC000306379072 359720744 /nfs/dbraw/zinc/72/07/44/359720744.db2.gz POLLQUVUCKVVSI-WDSKDSINSA-N 0 1 201.251 -0.035 10 0 BBAEMN Cc1nnc(S[C@H]2COC[C@@H]2O)[nH]1 ZINC000306379072 359720733 /nfs/dbraw/zinc/72/07/33/359720733.db2.gz POLLQUVUCKVVSI-WDSKDSINSA-N 0 1 201.251 -0.035 10 0 BBAEMN C[C@@H]1C[N@H+]([C@@H]2COC[C@@H]2O)C[C@H]1C(=O)[O-] ZINC000306380167 359718007 /nfs/dbraw/zinc/71/80/07/359718007.db2.gz ADYWYLQZYMXMBI-BGZDPUMWSA-N 0 1 215.249 -0.601 10 0 BBAEMN C[C@@H]1C[N@H+]([C@@H]2COC[C@H]2O)C[C@H]1C(=O)[O-] ZINC000306380172 359718521 /nfs/dbraw/zinc/71/85/21/359718521.db2.gz ADYWYLQZYMXMBI-FNCVBFRFSA-N 0 1 215.249 -0.601 10 0 BBAEMN CS(C)(=O)=NS(=O)(=O)c1cn[nH]c1 ZINC000306388325 359741794 /nfs/dbraw/zinc/74/17/94/359741794.db2.gz SREOPNAAKGCQBE-UHFFFAOYSA-N 0 1 223.279 -0.174 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+]1CC[S@@](=O)[C@H](C)C1 ZINC000306408829 359797675 /nfs/dbraw/zinc/79/76/75/359797675.db2.gz ZUAJTPFTRRVTNE-FRSIUCEKSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+]1CC[S@@](=O)[C@H](C)C1 ZINC000306408829 359797670 /nfs/dbraw/zinc/79/76/70/359797670.db2.gz ZUAJTPFTRRVTNE-FRSIUCEKSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+]1CC[S@](=O)[C@H](C)C1 ZINC000306408830 359797785 /nfs/dbraw/zinc/79/77/85/359797785.db2.gz ZUAJTPFTRRVTNE-FWXDICJISA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+]1CC[S@](=O)[C@H](C)C1 ZINC000306408830 359797781 /nfs/dbraw/zinc/79/77/81/359797781.db2.gz ZUAJTPFTRRVTNE-FWXDICJISA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+]1CC[S@](=O)[C@@H](C)C1 ZINC000306408831 359797512 /nfs/dbraw/zinc/79/75/12/359797512.db2.gz ZUAJTPFTRRVTNE-NFNXHLSSSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+]1CC[S@](=O)[C@@H](C)C1 ZINC000306408831 359797508 /nfs/dbraw/zinc/79/75/08/359797508.db2.gz ZUAJTPFTRRVTNE-NFNXHLSSSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+]1CC[S@@](=O)[C@@H](C)C1 ZINC000306408832 359797652 /nfs/dbraw/zinc/79/76/52/359797652.db2.gz ZUAJTPFTRRVTNE-LEAAEXRXSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+]1CC[S@@](=O)[C@@H](C)C1 ZINC000306408832 359797651 /nfs/dbraw/zinc/79/76/51/359797651.db2.gz ZUAJTPFTRRVTNE-LEAAEXRXSA-N 0 1 205.279 -0.088 10 0 BBAEMN O=C(N[C@H]1CNC(=O)C1)C(F)(F)Cl ZINC000306445462 360005727 /nfs/dbraw/zinc/00/57/27/360005727.db2.gz QOYJANDQPOCKDJ-GSVOUGTGSA-N 0 1 212.583 -0.177 10 0 BBAEMN O=C(N[C@@H]1CNC(=O)C1)C(F)(F)Cl ZINC000306445464 360005512 /nfs/dbraw/zinc/00/55/12/360005512.db2.gz QOYJANDQPOCKDJ-VKHMYHEASA-N 0 1 212.583 -0.177 10 0 BBAEMN C(c1nn[nH]n1)N1CCCC2(C1)OCCO2 ZINC000306491616 360209021 /nfs/dbraw/zinc/20/90/21/360209021.db2.gz OMAMEWQIJQYPDY-UHFFFAOYSA-N 0 1 225.252 -0.461 10 0 BBAEMN CN(C)S(=O)(=O)[C@@H]1CCCN(C)C1 ZINC000306498631 360251722 /nfs/dbraw/zinc/25/17/22/360251722.db2.gz FWJONMQXNQQKKJ-MRVPVSSYSA-N 0 1 206.311 -0.028 10 0 BBAEMN CN(C)S(=O)(=O)[C@H]1CCCN(C)C1 ZINC000306498633 360251209 /nfs/dbraw/zinc/25/12/09/360251209.db2.gz FWJONMQXNQQKKJ-QMMMGPOBSA-N 0 1 206.311 -0.028 10 0 BBAEMN N[C@@H]1CN(CCn2cc(Cl)cn2)C1=O ZINC000306504493 360302733 /nfs/dbraw/zinc/30/27/33/360302733.db2.gz ZLUGEKKFGTZGCX-SSDOTTSWSA-N 0 1 214.656 -0.294 10 0 BBAEMN N[C@H]1CN(CCn2cc(Cl)cn2)C1=O ZINC000306504494 360302864 /nfs/dbraw/zinc/30/28/64/360302864.db2.gz ZLUGEKKFGTZGCX-ZETCQYMHSA-N 0 1 214.656 -0.294 10 0 BBAEMN O=S1(=O)CC(N[C@@H]2CCC[C@H]2O)C1 ZINC000306509444 360325218 /nfs/dbraw/zinc/32/52/18/360325218.db2.gz JIOVJRXFNAFMMQ-HTQZYQBOSA-N 0 1 205.279 -0.714 10 0 BBAEMN O=S1(=O)CC(N[C@H]2CCC[C@H]2O)C1 ZINC000306509445 360325035 /nfs/dbraw/zinc/32/50/35/360325035.db2.gz JIOVJRXFNAFMMQ-JGVFFNPUSA-N 0 1 205.279 -0.714 10 0 BBAEMN O=S1(=O)CC(N[C@@H]2CCC[C@@H]2O)C1 ZINC000306509446 360325017 /nfs/dbraw/zinc/32/50/17/360325017.db2.gz JIOVJRXFNAFMMQ-SFYZADRCSA-N 0 1 205.279 -0.714 10 0 BBAEMN O=S1(=O)CC(N[C@H]2CCC[C@@H]2O)C1 ZINC000306509447 360324971 /nfs/dbraw/zinc/32/49/71/360324971.db2.gz JIOVJRXFNAFMMQ-YUMQZZPRSA-N 0 1 205.279 -0.714 10 0 BBAEMN C[C@@H]1C[S@](=O)CC[N@H+]1CCC(=O)[O-] ZINC000306536859 360399397 /nfs/dbraw/zinc/39/93/97/360399397.db2.gz KULMZOWVBGIOFX-FUXBKTLASA-N 0 1 205.279 -0.086 10 0 BBAEMN C[C@@H]1C[S@](=O)CC[N@@H+]1CCC(=O)[O-] ZINC000306536859 360399393 /nfs/dbraw/zinc/39/93/93/360399393.db2.gz KULMZOWVBGIOFX-FUXBKTLASA-N 0 1 205.279 -0.086 10 0 BBAEMN C[C@@H]1C[S@@](=O)CC[N@H+]1CCC(=O)[O-] ZINC000306536877 360399362 /nfs/dbraw/zinc/39/93/62/360399362.db2.gz KULMZOWVBGIOFX-UHLUBPPHSA-N 0 1 205.279 -0.086 10 0 BBAEMN C[C@@H]1C[S@@](=O)CC[N@@H+]1CCC(=O)[O-] ZINC000306536877 360399357 /nfs/dbraw/zinc/39/93/57/360399357.db2.gz KULMZOWVBGIOFX-UHLUBPPHSA-N 0 1 205.279 -0.086 10 0 BBAEMN C[C@H]1C[S@](=O)CC[N@H+]1CCC(=O)[O-] ZINC000306536894 360402094 /nfs/dbraw/zinc/40/20/94/360402094.db2.gz KULMZOWVBGIOFX-WPPNPWJKSA-N 0 1 205.279 -0.086 10 0 BBAEMN C[C@H]1C[S@](=O)CC[N@@H+]1CCC(=O)[O-] ZINC000306536894 360402090 /nfs/dbraw/zinc/40/20/90/360402090.db2.gz KULMZOWVBGIOFX-WPPNPWJKSA-N 0 1 205.279 -0.086 10 0 BBAEMN C[C@@H]1CN([C@@H]2COC[C@@H]2O)CCN1C ZINC000306537221 372032720 /nfs/dbraw/zinc/03/27/20/372032720.db2.gz LGFOWLAXNGEUTM-BBBLOLIVSA-N 0 1 200.282 -0.618 10 0 BBAEMN C[C@@H]1C[N@H+]([C@@H]2COC[C@@H]2O)CCN1C ZINC000306537221 372032713 /nfs/dbraw/zinc/03/27/13/372032713.db2.gz LGFOWLAXNGEUTM-BBBLOLIVSA-N 0 1 200.282 -0.618 10 0 BBAEMN C[C@@H]1CN([C@H]2COC[C@H]2O)CCN1C ZINC000306537222 372032264 /nfs/dbraw/zinc/03/22/64/372032264.db2.gz LGFOWLAXNGEUTM-KXUCPTDWSA-N 0 1 200.282 -0.618 10 0 BBAEMN C[C@@H]1C[N@H+]([C@H]2COC[C@H]2O)CCN1C ZINC000306537222 372032250 /nfs/dbraw/zinc/03/22/50/372032250.db2.gz LGFOWLAXNGEUTM-KXUCPTDWSA-N 0 1 200.282 -0.618 10 0 BBAEMN C[C@@H]1CN([C@@H]2COC[C@H]2O)CCN1C ZINC000306537223 372032081 /nfs/dbraw/zinc/03/20/81/372032081.db2.gz LGFOWLAXNGEUTM-OPRDCNLKSA-N 0 1 200.282 -0.618 10 0 BBAEMN C[C@@H]1C[N@H+]([C@@H]2COC[C@H]2O)CCN1C ZINC000306537223 372032063 /nfs/dbraw/zinc/03/20/63/372032063.db2.gz LGFOWLAXNGEUTM-OPRDCNLKSA-N 0 1 200.282 -0.618 10 0 BBAEMN C[C@@H]1CN([C@H]2COC[C@@H]2O)CCN1C ZINC000306537224 372032036 /nfs/dbraw/zinc/03/20/36/372032036.db2.gz LGFOWLAXNGEUTM-UTLUCORTSA-N 0 1 200.282 -0.618 10 0 BBAEMN C[C@@H]1C[N@H+]([C@H]2COC[C@@H]2O)CCN1C ZINC000306537224 372032020 /nfs/dbraw/zinc/03/20/20/372032020.db2.gz LGFOWLAXNGEUTM-UTLUCORTSA-N 0 1 200.282 -0.618 10 0 BBAEMN CN1CC[C@@H](NCC2(C)OCCO2)C1=O ZINC000306542082 360412432 /nfs/dbraw/zinc/41/24/32/360412432.db2.gz QMEKBRNTRPZQKT-MRVPVSSYSA-N 0 1 214.265 -0.430 10 0 BBAEMN CN1CC[C@H](NCC2(C)OCCO2)C1=O ZINC000306542305 360412412 /nfs/dbraw/zinc/41/24/12/360412412.db2.gz QMEKBRNTRPZQKT-QMMMGPOBSA-N 0 1 214.265 -0.430 10 0 BBAEMN Cc1nnc(C(=O)[C@H]2CNCCO2)n1C ZINC000306546370 360416213 /nfs/dbraw/zinc/41/62/13/360416213.db2.gz AMVQUZISIKHLEG-SSDOTTSWSA-N 0 1 210.237 -0.705 10 0 BBAEMN Cc1nnc(C(=O)[C@@H]2CNCCO2)n1C ZINC000306546374 360418042 /nfs/dbraw/zinc/41/80/42/360418042.db2.gz AMVQUZISIKHLEG-ZETCQYMHSA-N 0 1 210.237 -0.705 10 0 BBAEMN CNC(=O)C[N@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000306557212 360430362 /nfs/dbraw/zinc/43/03/62/360430362.db2.gz NOVSBVDJVXVNCI-HTQZYQBOSA-N 0 1 214.265 -0.225 10 0 BBAEMN CNC(=O)C[N@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC000306557213 360430700 /nfs/dbraw/zinc/43/07/00/360430700.db2.gz NOVSBVDJVXVNCI-JGVFFNPUSA-N 0 1 214.265 -0.225 10 0 BBAEMN CNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000306557214 360430381 /nfs/dbraw/zinc/43/03/81/360430381.db2.gz NOVSBVDJVXVNCI-SFYZADRCSA-N 0 1 214.265 -0.225 10 0 BBAEMN CNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000306557215 360430554 /nfs/dbraw/zinc/43/05/54/360430554.db2.gz NOVSBVDJVXVNCI-YUMQZZPRSA-N 0 1 214.265 -0.225 10 0 BBAEMN C[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)C(=O)[O-] ZINC000306557854 360431199 /nfs/dbraw/zinc/43/11/99/360431199.db2.gz JQEAXSMMWUUYET-SFYZADRCSA-N 0 1 212.249 -0.234 10 0 BBAEMN O=C(NCc1c[nH]c(=O)[nH]1)C(F)(F)F ZINC000306582448 360483296 /nfs/dbraw/zinc/48/32/96/360483296.db2.gz DBEUOVWJOOMDNU-UHFFFAOYSA-N 0 1 209.127 -0.119 10 0 BBAEMN C[NH+]1CC(Nc2ccc(C(=O)[O-])nn2)C1 ZINC000306582456 360483479 /nfs/dbraw/zinc/48/34/79/360483479.db2.gz DBYKKNVJCODEFW-UHFFFAOYSA-N 0 1 208.221 -0.099 10 0 BBAEMN Cc1nnc([C@H](N)CC2OCCO2)n1C ZINC000306589765 360495276 /nfs/dbraw/zinc/49/52/76/360495276.db2.gz XGFRLWBFYYDCCW-SSDOTTSWSA-N 0 1 212.253 -0.114 10 0 BBAEMN Cc1nnc([C@@H](N)CC2OCCO2)n1C ZINC000306589766 360495310 /nfs/dbraw/zinc/49/53/10/360495310.db2.gz XGFRLWBFYYDCCW-ZETCQYMHSA-N 0 1 212.253 -0.114 10 0 BBAEMN O=S(=O)(c1ncc[nH]1)N1CC[C@H](O)C1 ZINC000306596580 360518364 /nfs/dbraw/zinc/51/83/64/360518364.db2.gz MTHZKXBUYYVBSS-LURJTMIESA-N 0 1 217.250 -0.835 10 0 BBAEMN COc1cnc(NS(C)(=O)=O)cn1 ZINC000306597133 353028548 /nfs/dbraw/zinc/02/85/48/353028548.db2.gz WFVWBGPDULJHJP-UHFFFAOYSA-N 0 1 203.223 -0.143 10 0 BBAEMN COC[C@@H](N)C(=O)NC1=NCCS1 ZINC000306597725 360519636 /nfs/dbraw/zinc/51/96/36/360519636.db2.gz OTHQXCXFPTXKSM-RXMQYKEDSA-N 0 1 203.267 -0.821 10 0 BBAEMN COC[C@H](N)C(=O)NC1=NCCS1 ZINC000306597726 360520088 /nfs/dbraw/zinc/52/00/88/360520088.db2.gz OTHQXCXFPTXKSM-YFKPBYRVSA-N 0 1 203.267 -0.821 10 0 BBAEMN O=C([O-])[C@@H]1CC[N@H+]([C@@H]2COC[C@H]2O)C1 ZINC000306597735 360520050 /nfs/dbraw/zinc/52/00/50/360520050.db2.gz OTRRLJATGVRBPT-BWZBUEFSSA-N 0 1 201.222 -0.847 10 0 BBAEMN O=C([O-])[C@@H]1CC[N@H+]([C@H]2COC[C@@H]2O)C1 ZINC000306597736 360519873 /nfs/dbraw/zinc/51/98/73/360519873.db2.gz OTRRLJATGVRBPT-CSMHCCOUSA-N 0 1 201.222 -0.847 10 0 BBAEMN O=C([O-])[C@@H]1CC[N@H+]([C@H]2COC[C@H]2O)C1 ZINC000306597737 360519953 /nfs/dbraw/zinc/51/99/53/360519953.db2.gz OTRRLJATGVRBPT-GJMOJQLCSA-N 0 1 201.222 -0.847 10 0 BBAEMN O=C([O-])[C@@H]1CC[N@H+]([C@@H]2COC[C@@H]2O)C1 ZINC000306597738 360519446 /nfs/dbraw/zinc/51/94/46/360519446.db2.gz OTRRLJATGVRBPT-PRJMDXOYSA-N 0 1 201.222 -0.847 10 0 BBAEMN CC1(NS(=O)(=O)c2cn[n-]c2)C[NH2+]C1 ZINC000306597829 360519926 /nfs/dbraw/zinc/51/99/26/360519926.db2.gz ZZRKXTFZFYVORB-UHFFFAOYSA-N 0 1 216.266 -0.950 10 0 BBAEMN CN1C(=O)C[C@H](NC2CSC2)C1=O ZINC000306621298 361230968 /nfs/dbraw/zinc/23/09/68/361230968.db2.gz VPTZFEZBRIFIGA-LURJTMIESA-N 0 1 200.263 -0.551 10 0 BBAEMN CN1C(=O)C[C@@H](NC2CSC2)C1=O ZINC000306621300 361230776 /nfs/dbraw/zinc/23/07/76/361230776.db2.gz VPTZFEZBRIFIGA-ZCFIWIBFSA-N 0 1 200.263 -0.551 10 0 BBAEMN CC1(C)C[N@@H+](CC(=O)[O-])CC[S@@]1=O ZINC000306627350 361296872 /nfs/dbraw/zinc/29/68/72/361296872.db2.gz JKRUZAATVPNEAZ-ZDUSSCGKSA-N 0 1 205.279 -0.086 10 0 BBAEMN CC1(C)C[N@H+](CC(=O)[O-])CC[S@@]1=O ZINC000306627350 361296868 /nfs/dbraw/zinc/29/68/68/361296868.db2.gz JKRUZAATVPNEAZ-ZDUSSCGKSA-N 0 1 205.279 -0.086 10 0 BBAEMN CC1(C)C[N@@H+](CC(=O)[O-])CC[S@]1=O ZINC000306627352 361297757 /nfs/dbraw/zinc/29/77/57/361297757.db2.gz JKRUZAATVPNEAZ-CYBMUJFWSA-N 0 1 205.279 -0.086 10 0 BBAEMN CC1(C)C[N@H+](CC(=O)[O-])CC[S@]1=O ZINC000306627352 361297753 /nfs/dbraw/zinc/29/77/53/361297753.db2.gz JKRUZAATVPNEAZ-CYBMUJFWSA-N 0 1 205.279 -0.086 10 0 BBAEMN CS(C)(=O)=NC(=O)c1cc(N)[nH]n1 ZINC000306637031 361526506 /nfs/dbraw/zinc/52/65/06/361526506.db2.gz BAEZTGHWYXVVGQ-UHFFFAOYSA-N 0 1 202.239 -0.140 10 0 BBAEMN NNc1ncc2c(n1)CCS(=O)(=O)C2 ZINC000306642418 361766231 /nfs/dbraw/zinc/76/62/31/361766231.db2.gz SWSGIGNQSDRRCX-UHFFFAOYSA-N 0 1 214.250 -0.767 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@](C)(O)C(=O)[O-])C[C@H]1O ZINC000306644343 361831463 /nfs/dbraw/zinc/83/14/63/361831463.db2.gz ZEPGPWQCLDQPTG-BHNWBGBOSA-N 0 1 203.238 -0.865 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@@](C)(O)C(=O)[O-])C[C@@H]1O ZINC000306644344 361828571 /nfs/dbraw/zinc/82/85/71/361828571.db2.gz ZEPGPWQCLDQPTG-BKPPORCPSA-N 0 1 203.238 -0.865 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@](C)(O)C(=O)[O-])C[C@@H]1O ZINC000306644345 361828959 /nfs/dbraw/zinc/82/89/59/361828959.db2.gz ZEPGPWQCLDQPTG-FJXKBIBVSA-N 0 1 203.238 -0.865 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@@](C)(O)C(=O)[O-])C[C@H]1O ZINC000306644346 361828717 /nfs/dbraw/zinc/82/87/17/361828717.db2.gz ZEPGPWQCLDQPTG-ZXFLCMHBSA-N 0 1 203.238 -0.865 10 0 BBAEMN CC1(C)C[N@@H+](C[C@@H](O)C(=O)[O-])CC[C@H]1O ZINC000306656570 361864247 /nfs/dbraw/zinc/86/42/47/361864247.db2.gz HEGTYPOQALQQGR-HTQZYQBOSA-N 0 1 217.265 -0.475 10 0 BBAEMN CC1(C)C[N@@H+](C[C@H](O)C(=O)[O-])CC[C@H]1O ZINC000306656577 361864361 /nfs/dbraw/zinc/86/43/61/361864361.db2.gz HEGTYPOQALQQGR-JGVFFNPUSA-N 0 1 217.265 -0.475 10 0 BBAEMN CC1(C)C[N@@H+](C[C@@H](O)C(=O)[O-])CC[C@@H]1O ZINC000306656582 361864871 /nfs/dbraw/zinc/86/48/71/361864871.db2.gz HEGTYPOQALQQGR-SFYZADRCSA-N 0 1 217.265 -0.475 10 0 BBAEMN CC1(C)C[N@@H+](C[C@H](O)C(=O)[O-])CC[C@@H]1O ZINC000306656588 361864521 /nfs/dbraw/zinc/86/45/21/361864521.db2.gz HEGTYPOQALQQGR-YUMQZZPRSA-N 0 1 217.265 -0.475 10 0 BBAEMN CO[C@@H]1CN[C@H](C(=O)c2cnn(C)n2)C1 ZINC000306673907 350820752 /nfs/dbraw/zinc/82/07/52/350820752.db2.gz OUSDQXUKHGXKSM-BQBZGAKWSA-N 0 1 210.237 -0.625 10 0 BBAEMN CO[C@@H]1CN[C@@H](C(=O)c2cnn(C)n2)C1 ZINC000306673908 350820328 /nfs/dbraw/zinc/82/03/28/350820328.db2.gz OUSDQXUKHGXKSM-NKWVEPMBSA-N 0 1 210.237 -0.625 10 0 BBAEMN CO[C@H]1CN[C@@H](C(=O)c2cnn(C)n2)C1 ZINC000306673909 350820728 /nfs/dbraw/zinc/82/07/28/350820728.db2.gz OUSDQXUKHGXKSM-RNFRBKRXSA-N 0 1 210.237 -0.625 10 0 BBAEMN CO[C@H]1CN[C@H](C(=O)c2cnn(C)n2)C1 ZINC000306673910 350820628 /nfs/dbraw/zinc/82/06/28/350820628.db2.gz OUSDQXUKHGXKSM-RQJHMYQMSA-N 0 1 210.237 -0.625 10 0 BBAEMN Cn1ncc(C(=O)C[C@@H]2COCCN2)n1 ZINC000306675675 350827625 /nfs/dbraw/zinc/82/76/25/350827625.db2.gz TXYBHBMTTSPZEN-SSDOTTSWSA-N 0 1 210.237 -0.624 10 0 BBAEMN Cn1ncc(C(=O)C[C@H]2COCCN2)n1 ZINC000306675676 350827782 /nfs/dbraw/zinc/82/77/82/350827782.db2.gz TXYBHBMTTSPZEN-ZETCQYMHSA-N 0 1 210.237 -0.624 10 0 BBAEMN Cn1ncc(C(=O)C2(N)CCOCC2)n1 ZINC000306676572 372054016 /nfs/dbraw/zinc/05/40/16/372054016.db2.gz WMJNHNQSCUZVNY-UHFFFAOYSA-N 0 1 210.237 -0.494 10 0 BBAEMN COCC1(O)CN([C@@H]2CCC[C@@H]2O)C1 ZINC000306680946 386661543 /nfs/dbraw/zinc/66/15/43/386661543.db2.gz MNGXTDHEOGCVDY-BDAKNGLRSA-N 0 1 201.266 -0.407 10 0 BBAEMN COCC1(O)CN([C@H]2CCC[C@H]2O)C1 ZINC000306680947 386663109 /nfs/dbraw/zinc/66/31/09/386663109.db2.gz MNGXTDHEOGCVDY-DTWKUNHWSA-N 0 1 201.266 -0.407 10 0 BBAEMN COCC1(O)CN([C@H]2CCC[C@@H]2O)C1 ZINC000306680948 386661625 /nfs/dbraw/zinc/66/16/25/386661625.db2.gz MNGXTDHEOGCVDY-IUCAKERBSA-N 0 1 201.266 -0.407 10 0 BBAEMN COCC1(O)CN([C@@H]2CCC[C@H]2O)C1 ZINC000306680949 386663003 /nfs/dbraw/zinc/66/30/03/386663003.db2.gz MNGXTDHEOGCVDY-RKDXNWHRSA-N 0 1 201.266 -0.407 10 0 BBAEMN CC[N@H+]1CC[C@](NC(C)=O)(C(=O)[O-])C1 ZINC000306682164 350838263 /nfs/dbraw/zinc/83/82/63/350838263.db2.gz QJVJWMGQOVZSAV-SECBINFHSA-N 0 1 200.238 -0.329 10 0 BBAEMN CC[N@H+]1CC[C@@](NC(C)=O)(C(=O)[O-])C1 ZINC000306682165 350838024 /nfs/dbraw/zinc/83/80/24/350838024.db2.gz QJVJWMGQOVZSAV-VIFPVBQESA-N 0 1 200.238 -0.329 10 0 BBAEMN C[C@@H]1C[N@H+]([C@H]2COC[C@@H]2O)C[C@H]1C(=O)[O-] ZINC000306702649 350851120 /nfs/dbraw/zinc/85/11/20/350851120.db2.gz ADYWYLQZYMXMBI-HXFLIBJXSA-N 0 1 215.249 -0.601 10 0 BBAEMN C[C@@H]1C[N@H+]([C@H]2COC[C@H]2O)C[C@H]1C(=O)[O-] ZINC000306702657 350851304 /nfs/dbraw/zinc/85/13/04/350851304.db2.gz ADYWYLQZYMXMBI-LURQLKTLSA-N 0 1 215.249 -0.601 10 0 BBAEMN Cc1nn(C)cc1C(=O)[C@H]1CNCCO1 ZINC000306711095 350871441 /nfs/dbraw/zinc/87/14/41/350871441.db2.gz RRNWFRBSLYXNNZ-SECBINFHSA-N 0 1 209.249 -0.100 10 0 BBAEMN Cc1nn(C)cc1C(=O)[C@@H]1CNCCO1 ZINC000306711097 350871052 /nfs/dbraw/zinc/87/10/52/350871052.db2.gz RRNWFRBSLYXNNZ-VIFPVBQESA-N 0 1 209.249 -0.100 10 0 BBAEMN COc1ncc([C@H](N)c2nn[nH]n2)s1 ZINC000306713339 385596476 /nfs/dbraw/zinc/59/64/76/385596476.db2.gz VITAPIBSZBAPLF-BYPYZUCNSA-N 0 1 212.238 -0.287 10 0 BBAEMN COc1ncc([C@@H](N)c2nn[nH]n2)s1 ZINC000306713340 385595807 /nfs/dbraw/zinc/59/58/07/385595807.db2.gz VITAPIBSZBAPLF-SCSAIBSYSA-N 0 1 212.238 -0.287 10 0 BBAEMN C[NH+]1CC(Cn2c(=O)[n-][nH]c2=S)C1 ZINC000306720108 350880455 /nfs/dbraw/zinc/88/04/55/350880455.db2.gz MHKKPPVSNAPWMW-UHFFFAOYSA-N 0 1 200.267 -0.578 10 0 BBAEMN NC(=O)CNc1ncc(Cl)c(=O)[nH]1 ZINC000306747202 350934394 /nfs/dbraw/zinc/93/43/94/350934394.db2.gz JBIGJROZSGWWGX-UHFFFAOYSA-N 0 1 202.601 -0.267 10 0 BBAEMN O=S1(=O)CCC2(CC1)COCCN2 ZINC000306763696 350993900 /nfs/dbraw/zinc/99/39/00/350993900.db2.gz YPVMKGWWPXUEJS-UHFFFAOYSA-N 0 1 205.279 -0.446 10 0 BBAEMN NC(=O)[C@H](N)C[N@H+]1CCC[C@]12CCOC2 ZINC000306772353 351010365 /nfs/dbraw/zinc/01/03/65/351010365.db2.gz DJDZNWSRVPOYFE-PSASIEDQSA-N 0 1 213.281 -0.946 10 0 BBAEMN NC(=O)[C@H](N)C[N@H+]1CCC[C@@]12CCOC2 ZINC000306772354 351010452 /nfs/dbraw/zinc/01/04/52/351010452.db2.gz DJDZNWSRVPOYFE-SCZZXKLOSA-N 0 1 213.281 -0.946 10 0 BBAEMN NC(=O)[C@@H](N)C[N@H+]1CCC[C@]12CCOC2 ZINC000306772355 351010614 /nfs/dbraw/zinc/01/06/14/351010614.db2.gz DJDZNWSRVPOYFE-WCBMZHEXSA-N 0 1 213.281 -0.946 10 0 BBAEMN NC(=O)[C@@H](N)C[N@H+]1CCC[C@@]12CCOC2 ZINC000306772356 351010420 /nfs/dbraw/zinc/01/04/20/351010420.db2.gz DJDZNWSRVPOYFE-WPRPVWTQSA-N 0 1 213.281 -0.946 10 0 BBAEMN Nc1c[nH+]c(N2CC(O)C2)c(C(=O)[O-])c1 ZINC000306779416 351018708 /nfs/dbraw/zinc/01/87/08/351018708.db2.gz WIEGXERCYZGJGE-UHFFFAOYSA-N 0 1 209.205 -0.457 10 0 BBAEMN C[C@@H]1[C@H](CO)CC[N@H+]1[C@H]1COC[C@H]1O ZINC000306787445 351037219 /nfs/dbraw/zinc/03/72/19/351037219.db2.gz QMEGFTBRKHCPTM-XFWSIPNHSA-N 0 1 201.266 -0.551 10 0 BBAEMN CC(C)N[C@@]1(C(N)=O)CCS(=O)(=O)[C@@H]1C ZINC000306801085 351056047 /nfs/dbraw/zinc/05/60/47/351056047.db2.gz QICSWKYFHJXFKS-APPZFPTMSA-N 0 1 234.321 -0.585 10 0 BBAEMN CC(C)N[C@@]1(C(N)=O)CCS(=O)(=O)[C@H]1C ZINC000306801086 351056136 /nfs/dbraw/zinc/05/61/36/351056136.db2.gz QICSWKYFHJXFKS-CBAPKCEASA-N 0 1 234.321 -0.585 10 0 BBAEMN CC(C)N[C@]1(C(N)=O)CCS(=O)(=O)[C@H]1C ZINC000306801087 351056384 /nfs/dbraw/zinc/05/63/84/351056384.db2.gz QICSWKYFHJXFKS-IONNQARKSA-N 0 1 234.321 -0.585 10 0 BBAEMN CC(C)N[C@]1(C(N)=O)CCS(=O)(=O)[C@@H]1C ZINC000306801088 351056376 /nfs/dbraw/zinc/05/63/76/351056376.db2.gz QICSWKYFHJXFKS-VXNVDRBHSA-N 0 1 234.321 -0.585 10 0 BBAEMN C[C@@H]1[C@@H](NC2CN(C)C2)CCS1(=O)=O ZINC000306805499 353039897 /nfs/dbraw/zinc/03/98/97/353039897.db2.gz HZXDHIPYXRBFLH-APPZFPTMSA-N 0 1 218.322 -0.534 10 0 BBAEMN C[C@H]1[C@@H](NC2CN(C)C2)CCS1(=O)=O ZINC000306805502 351057015 /nfs/dbraw/zinc/05/70/15/351057015.db2.gz HZXDHIPYXRBFLH-CBAPKCEASA-N 0 1 218.322 -0.534 10 0 BBAEMN C[C@H]1[C@H](NC2CN(C)C2)CCS1(=O)=O ZINC000306805505 351056805 /nfs/dbraw/zinc/05/68/05/351056805.db2.gz HZXDHIPYXRBFLH-IONNQARKSA-N 0 1 218.322 -0.534 10 0 BBAEMN C[C@@H]1[C@H](NC2CN(C)C2)CCS1(=O)=O ZINC000306805507 351056871 /nfs/dbraw/zinc/05/68/71/351056871.db2.gz HZXDHIPYXRBFLH-VXNVDRBHSA-N 0 1 218.322 -0.534 10 0 BBAEMN C[C@H]1CC[C@H](C(=O)[O-])C[N@H+]1CC(N)=O ZINC000306813128 372070209 /nfs/dbraw/zinc/07/02/09/372070209.db2.gz BANINEJMEKRZEH-BQBZGAKWSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@H]1CC[C@@H](C(=O)[O-])C[N@H+]1CC(N)=O ZINC000306813134 372070146 /nfs/dbraw/zinc/07/01/46/372070146.db2.gz BANINEJMEKRZEH-NKWVEPMBSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@H+]1CC(N)=O ZINC000306813140 353041141 /nfs/dbraw/zinc/04/11/41/353041141.db2.gz BANINEJMEKRZEH-RNFRBKRXSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@@H]1CC[C@H](C(=O)[O-])C[N@H+]1CC(N)=O ZINC000306813143 372069968 /nfs/dbraw/zinc/06/99/68/372069968.db2.gz BANINEJMEKRZEH-RQJHMYQMSA-N 0 1 200.238 -0.343 10 0 BBAEMN O=S(=O)(c1ncc[nH]1)N1CCCN1 ZINC000306838832 351149741 /nfs/dbraw/zinc/14/97/41/351149741.db2.gz XUZBEYHVKLSDEN-UHFFFAOYSA-N 0 1 202.239 -0.691 10 0 BBAEMN C[C@@H]1CSC(NC2CS(=O)(=O)C2)=N1 ZINC000306848905 386022946 /nfs/dbraw/zinc/02/29/46/386022946.db2.gz NCOLLODFFVRMDK-RXMQYKEDSA-N 0 1 220.319 -0.136 10 0 BBAEMN C[C@H]1CSC(NC2CS(=O)(=O)C2)=N1 ZINC000306848906 386023785 /nfs/dbraw/zinc/02/37/85/386023785.db2.gz NCOLLODFFVRMDK-YFKPBYRVSA-N 0 1 220.319 -0.136 10 0 BBAEMN Nc1cnnc(N2CC(O)C2)c1Cl ZINC000306884658 351291352 /nfs/dbraw/zinc/29/13/52/351291352.db2.gz QOYWZNUKSOCKSO-UHFFFAOYSA-N 0 1 200.629 -0.107 10 0 BBAEMN Nc1n[nH]c(N2CCSC[C@H]2CO)n1 ZINC000306890543 351298802 /nfs/dbraw/zinc/29/88/02/351298802.db2.gz ZCYZQPMNLPHTLW-RXMQYKEDSA-N 0 1 215.282 -0.699 10 0 BBAEMN Nc1n[nH]c(N2CCSC[C@@H]2CO)n1 ZINC000306890544 351299114 /nfs/dbraw/zinc/29/91/14/351299114.db2.gz ZCYZQPMNLPHTLW-YFKPBYRVSA-N 0 1 215.282 -0.699 10 0 BBAEMN CO[C@@H]1COCC[C@@]12[NH2+][C@@H](C(=O)[O-])CS2 ZINC000306916270 351328361 /nfs/dbraw/zinc/32/83/61/351328361.db2.gz WYTFITFKERPFNM-BHNWBGBOSA-N 0 1 233.289 -0.092 10 0 BBAEMN CO[C@H]1COCC[C@]12[NH2+][C@@H](C(=O)[O-])CS2 ZINC000306916271 351328547 /nfs/dbraw/zinc/32/85/47/351328547.db2.gz WYTFITFKERPFNM-BKPPORCPSA-N 0 1 233.289 -0.092 10 0 BBAEMN CO[C@H]1COCC[C@@]12[NH2+][C@@H](C(=O)[O-])CS2 ZINC000306916272 351328736 /nfs/dbraw/zinc/32/87/36/351328736.db2.gz WYTFITFKERPFNM-FJXKBIBVSA-N 0 1 233.289 -0.092 10 0 BBAEMN CO[C@@H]1COCC[C@]12[NH2+][C@@H](C(=O)[O-])CS2 ZINC000306916274 351328501 /nfs/dbraw/zinc/32/85/01/351328501.db2.gz WYTFITFKERPFNM-ZXFLCMHBSA-N 0 1 233.289 -0.092 10 0 BBAEMN C[C@@H]1[C@@H](O)CCCN1CC(=O)N(C)C ZINC000306928952 384699167 /nfs/dbraw/zinc/69/91/67/384699167.db2.gz AQHCEEBUIVZWAB-BDAKNGLRSA-N 0 1 200.282 -0.080 10 0 BBAEMN C[C@H]1[C@H](O)CCCN1CC(=O)N(C)C ZINC000306928957 384699104 /nfs/dbraw/zinc/69/91/04/384699104.db2.gz AQHCEEBUIVZWAB-DTWKUNHWSA-N 0 1 200.282 -0.080 10 0 BBAEMN C[C@H]1[C@@H](O)CCCN1CC(=O)N(C)C ZINC000306928962 384699399 /nfs/dbraw/zinc/69/93/99/384699399.db2.gz AQHCEEBUIVZWAB-IUCAKERBSA-N 0 1 200.282 -0.080 10 0 BBAEMN CC(C)[S@@](=O)N1CCNC[C@@H](O)C1 ZINC000306930312 386751959 /nfs/dbraw/zinc/75/19/59/386751959.db2.gz BFYDJOCUKYTVSG-AMIZOPFISA-N 0 1 206.311 -0.675 10 0 BBAEMN CC(C)[S@@](=O)N1CCNC[C@H](O)C1 ZINC000306930313 386751324 /nfs/dbraw/zinc/75/13/24/386751324.db2.gz BFYDJOCUKYTVSG-ISVAXAHUSA-N 0 1 206.311 -0.675 10 0 BBAEMN CC(C)[S@](=O)N1CCNC[C@@H](O)C1 ZINC000306930314 386750767 /nfs/dbraw/zinc/75/07/67/386750767.db2.gz BFYDJOCUKYTVSG-OQPBUACISA-N 0 1 206.311 -0.675 10 0 BBAEMN CC(C)[S@](=O)N1CCNC[C@H](O)C1 ZINC000306930315 386752226 /nfs/dbraw/zinc/75/22/26/386752226.db2.gz BFYDJOCUKYTVSG-SDBXPKJASA-N 0 1 206.311 -0.675 10 0 BBAEMN O=S1(=O)CC(N[C@H]2CCCC[C@@H]2O)C1 ZINC000306955953 351380062 /nfs/dbraw/zinc/38/00/62/351380062.db2.gz BWOKLIRKCFUYIT-IUCAKERBSA-N 0 1 219.306 -0.324 10 0 BBAEMN C[C@]1(C(=O)[O-])CCC[N@H+]1[C@@H]1COC[C@@H]1O ZINC000306969972 351386150 /nfs/dbraw/zinc/38/61/50/351386150.db2.gz QEQFKMOAKANVLG-KHQFGBGNSA-N 0 1 215.249 -0.315 10 0 BBAEMN C[C@]1(C(=O)[O-])CCC[N@H+]1[C@@H]1COC[C@H]1O ZINC000306969974 351386523 /nfs/dbraw/zinc/38/65/23/351386523.db2.gz QEQFKMOAKANVLG-NQMVMOMDSA-N 0 1 215.249 -0.315 10 0 BBAEMN C[C@]1(C(=O)[O-])CCC[N@H+]1[C@H]1COC[C@@H]1O ZINC000306969975 351386377 /nfs/dbraw/zinc/38/63/77/351386377.db2.gz QEQFKMOAKANVLG-OYNCUSHFSA-N 0 1 215.249 -0.315 10 0 BBAEMN C[C@]1(C(=O)[O-])CCC[N@H+]1[C@H]1COC[C@H]1O ZINC000306969976 351386123 /nfs/dbraw/zinc/38/61/23/351386123.db2.gz QEQFKMOAKANVLG-QXFUBDJGSA-N 0 1 215.249 -0.315 10 0 BBAEMN C[C@H]1CC[C@@H](O)CN1CC(=O)N(C)C ZINC000306972236 384714805 /nfs/dbraw/zinc/71/48/05/384714805.db2.gz UBGFGSWDERZVAQ-DTWKUNHWSA-N 0 1 200.282 -0.080 10 0 BBAEMN C[C@H]1CC[C@H](O)CN1CC(=O)N(C)C ZINC000306972237 384714369 /nfs/dbraw/zinc/71/43/69/384714369.db2.gz UBGFGSWDERZVAQ-IUCAKERBSA-N 0 1 200.282 -0.080 10 0 BBAEMN O=C([O-])[C@H](O)C[N@H+]1CCO[C@@H]2CCC[C@@H]21 ZINC000306985757 351403198 /nfs/dbraw/zinc/40/31/98/351403198.db2.gz NYKZBRKGQHCBTK-DJLDLDEBSA-N 0 1 215.249 -0.315 10 0 BBAEMN O=C([O-])[C@H](O)C[N@H+]1CCO[C@H]2CCC[C@H]21 ZINC000306985758 351403330 /nfs/dbraw/zinc/40/33/30/351403330.db2.gz NYKZBRKGQHCBTK-HLTSFMKQSA-N 0 1 215.249 -0.315 10 0 BBAEMN O=C([O-])[C@H](O)C[N@H+]1CCO[C@@H]2CCC[C@H]21 ZINC000306985759 351403358 /nfs/dbraw/zinc/40/33/58/351403358.db2.gz NYKZBRKGQHCBTK-IWSPIJDZSA-N 0 1 215.249 -0.315 10 0 BBAEMN O=C([O-])[C@H](O)C[N@H+]1CCO[C@H]2CCC[C@@H]21 ZINC000306985760 351403405 /nfs/dbraw/zinc/40/34/05/351403405.db2.gz NYKZBRKGQHCBTK-YIZRAAEISA-N 0 1 215.249 -0.315 10 0 BBAEMN Cn1ncc(Cn2c(=O)[nH][nH]c2=S)n1 ZINC000307024906 351433629 /nfs/dbraw/zinc/43/36/29/351433629.db2.gz WYCUAIQTIMFDEW-UHFFFAOYSA-N 0 1 212.238 -0.963 10 0 BBAEMN CO[C@@H]1COCC[C@]12[NH2+][C@H](C(=O)[O-])CS2 ZINC000307044380 351446064 /nfs/dbraw/zinc/44/60/64/351446064.db2.gz WYTFITFKERPFNM-LKEWCRSYSA-N 0 1 233.289 -0.092 10 0 BBAEMN CO[C@@H]1COCC[C@@]12[NH2+][C@H](C(=O)[O-])CS2 ZINC000307044381 351445790 /nfs/dbraw/zinc/44/57/90/351445790.db2.gz WYTFITFKERPFNM-OOZYFLPDSA-N 0 1 233.289 -0.092 10 0 BBAEMN Cn1cc([C@@H](N)Cc2csnn2)nn1 ZINC000307052917 351452395 /nfs/dbraw/zinc/45/23/95/351452395.db2.gz KFUZXJDLBGRMHL-LURJTMIESA-N 0 1 210.266 -0.091 10 0 BBAEMN Cn1cc([C@H](N)Cc2csnn2)nn1 ZINC000307052919 351451952 /nfs/dbraw/zinc/45/19/52/351451952.db2.gz KFUZXJDLBGRMHL-ZCFIWIBFSA-N 0 1 210.266 -0.091 10 0 BBAEMN CC(C)(N)c1cn(S(C)(=O)=O)nn1 ZINC000307079057 397977166 /nfs/dbraw/zinc/97/71/66/397977166.db2.gz QVYYSTWOSFKJFX-UHFFFAOYSA-N 0 1 204.255 -0.720 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+](C)C1COCCOC1 ZINC000307084239 351474463 /nfs/dbraw/zinc/47/44/63/351474463.db2.gz VXDYRXQGKQNKKM-SSDOTTSWSA-N 0 1 203.238 -0.193 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+](C)C1COCCOC1 ZINC000307084239 351474459 /nfs/dbraw/zinc/47/44/59/351474459.db2.gz VXDYRXQGKQNKKM-SSDOTTSWSA-N 0 1 203.238 -0.193 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@@H+](C)C1COCCOC1 ZINC000307084240 351474130 /nfs/dbraw/zinc/47/41/30/351474130.db2.gz VXDYRXQGKQNKKM-ZETCQYMHSA-N 0 1 203.238 -0.193 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@H+](C)C1COCCOC1 ZINC000307084240 351474125 /nfs/dbraw/zinc/47/41/25/351474125.db2.gz VXDYRXQGKQNKKM-ZETCQYMHSA-N 0 1 203.238 -0.193 10 0 BBAEMN O=S1(=O)CC(NCc2cnc[nH]2)C1 ZINC000307096208 385905029 /nfs/dbraw/zinc/90/50/29/385905029.db2.gz CUFQTURBWMSXGQ-UHFFFAOYSA-N 0 1 201.251 -0.704 10 0 BBAEMN CN1CC(N[C@@H]2CCS(=O)(=O)C2)C1 ZINC000307134375 397986715 /nfs/dbraw/zinc/98/67/15/397986715.db2.gz OCYWXRCYQLCFMO-SSDOTTSWSA-N 0 1 204.295 -0.923 10 0 BBAEMN CN1CC(N[C@H]2CCS(=O)(=O)C2)C1 ZINC000307134376 397986633 /nfs/dbraw/zinc/98/66/33/397986633.db2.gz OCYWXRCYQLCFMO-ZETCQYMHSA-N 0 1 204.295 -0.923 10 0 BBAEMN C[C@@H]1CN(C[C@H](O)C(=O)[O-])C[C@@H](C)[NH+]1C ZINC000307147527 351500525 /nfs/dbraw/zinc/50/05/25/351500525.db2.gz OFRLHUIFMMIFCJ-HLTSFMKQSA-N 0 1 216.281 -0.544 10 0 BBAEMN C[C@@H]1CN(C[C@@H](O)C(=O)[O-])C[C@@H](C)[NH+]1C ZINC000307147528 351500459 /nfs/dbraw/zinc/50/04/59/351500459.db2.gz OFRLHUIFMMIFCJ-IWSPIJDZSA-N 0 1 216.281 -0.544 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@H+]1CC[S@@](=O)C[C@H]1C ZINC000307149864 351504174 /nfs/dbraw/zinc/50/41/74/351504174.db2.gz SFOPKHNTJKKWRH-DDZXGWPLSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@@H+]1CC[S@@](=O)C[C@H]1C ZINC000307149864 351504172 /nfs/dbraw/zinc/50/41/72/351504172.db2.gz SFOPKHNTJKKWRH-DDZXGWPLSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+]1CC[S@@](=O)C[C@H]1C ZINC000307149866 351504433 /nfs/dbraw/zinc/50/44/33/351504433.db2.gz SFOPKHNTJKKWRH-FRSIUCEKSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+]1CC[S@@](=O)C[C@H]1C ZINC000307149866 351504429 /nfs/dbraw/zinc/50/44/29/351504429.db2.gz SFOPKHNTJKKWRH-FRSIUCEKSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+]1CC[S@](=O)C[C@H]1C ZINC000307149867 351504249 /nfs/dbraw/zinc/50/42/49/351504249.db2.gz SFOPKHNTJKKWRH-FWXDICJISA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+]1CC[S@](=O)C[C@H]1C ZINC000307149867 351504243 /nfs/dbraw/zinc/50/42/43/351504243.db2.gz SFOPKHNTJKKWRH-FWXDICJISA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@H+]1CC[S@](=O)C[C@H]1C ZINC000307149868 351504088 /nfs/dbraw/zinc/50/40/88/351504088.db2.gz SFOPKHNTJKKWRH-HHSDFAELSA-N 0 1 205.279 -0.088 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@@H+]1CC[S@](=O)C[C@H]1C ZINC000307149868 351504085 /nfs/dbraw/zinc/50/40/85/351504085.db2.gz SFOPKHNTJKKWRH-HHSDFAELSA-N 0 1 205.279 -0.088 10 0 BBAEMN CC1(C)CN(C[C@@H]([NH3+])C(=O)[O-])CCCO1 ZINC000307176728 398005987 /nfs/dbraw/zinc/00/59/87/398005987.db2.gz VGBQRQXMKZQSDH-MRVPVSSYSA-N 0 1 216.281 -0.101 10 0 BBAEMN CC1(C)C[N@@H+](C[C@@H](N)C(=O)[O-])CCCO1 ZINC000307176728 398005985 /nfs/dbraw/zinc/00/59/85/398005985.db2.gz VGBQRQXMKZQSDH-MRVPVSSYSA-N 0 1 216.281 -0.101 10 0 BBAEMN CC1(C)CN(C[C@H]([NH3+])C(=O)[O-])CCCO1 ZINC000307176730 398005892 /nfs/dbraw/zinc/00/58/92/398005892.db2.gz VGBQRQXMKZQSDH-QMMMGPOBSA-N 0 1 216.281 -0.101 10 0 BBAEMN CC1(C)C[N@@H+](C[C@H](N)C(=O)[O-])CCCO1 ZINC000307176730 398005889 /nfs/dbraw/zinc/00/58/89/398005889.db2.gz VGBQRQXMKZQSDH-QMMMGPOBSA-N 0 1 216.281 -0.101 10 0 BBAEMN C[C@H]1C[C@@H](O)CN(CC(=O)N(C)C)C1 ZINC000307181074 385530569 /nfs/dbraw/zinc/53/05/69/385530569.db2.gz MDAOTRFIMVEIOM-DTWKUNHWSA-N 0 1 200.282 -0.223 10 0 BBAEMN C[C@H]1C[C@H](O)CN(CC(=O)N(C)C)C1 ZINC000307181075 385530794 /nfs/dbraw/zinc/53/07/94/385530794.db2.gz MDAOTRFIMVEIOM-IUCAKERBSA-N 0 1 200.282 -0.223 10 0 BBAEMN C[C@@H]1C[C@@H](O)CN(CC(=O)N(C)C)C1 ZINC000307181076 385530438 /nfs/dbraw/zinc/53/04/38/385530438.db2.gz MDAOTRFIMVEIOM-RKDXNWHRSA-N 0 1 200.282 -0.223 10 0 BBAEMN O=S1CCN(Cc2c[nH]nn2)CC1 ZINC000307194079 353060439 /nfs/dbraw/zinc/06/04/39/353060439.db2.gz OPQSVAJPIQNUKS-UHFFFAOYSA-N 0 1 200.267 -0.631 10 0 BBAEMN CC1(C)CN(C(=O)CN)CC[S@@]1=O ZINC000307207256 351610162 /nfs/dbraw/zinc/61/01/62/351610162.db2.gz MGFZSMVHDKEPSX-ZDUSSCGKSA-N 0 1 204.295 -0.685 10 0 BBAEMN CC1(C)CN(C(=O)CN)CC[S@]1=O ZINC000307207258 351610336 /nfs/dbraw/zinc/61/03/36/351610336.db2.gz MGFZSMVHDKEPSX-CYBMUJFWSA-N 0 1 204.295 -0.685 10 0 BBAEMN CCNC(=O)c1n[nH]c(=S)[nH]c1=O ZINC000307209982 351609447 /nfs/dbraw/zinc/60/94/47/351609447.db2.gz QHEWZIZLGPZNKF-UHFFFAOYSA-N 0 1 200.223 -0.384 10 0 BBAEMN CO[C@@H]1CN[C@H](C(=O)c2cn(C)nn2)C1 ZINC000307224702 353061839 /nfs/dbraw/zinc/06/18/39/353061839.db2.gz SUTZAFVAADSTRZ-BQBZGAKWSA-N 0 1 210.237 -0.625 10 0 BBAEMN CO[C@@H]1CN[C@@H](C(=O)c2cn(C)nn2)C1 ZINC000307224703 351655936 /nfs/dbraw/zinc/65/59/36/351655936.db2.gz SUTZAFVAADSTRZ-NKWVEPMBSA-N 0 1 210.237 -0.625 10 0 BBAEMN CO[C@H]1CN[C@@H](C(=O)c2cn(C)nn2)C1 ZINC000307224704 351655757 /nfs/dbraw/zinc/65/57/57/351655757.db2.gz SUTZAFVAADSTRZ-RNFRBKRXSA-N 0 1 210.237 -0.625 10 0 BBAEMN CO[C@H]1CN[C@H](C(=O)c2cn(C)nn2)C1 ZINC000307224705 351655725 /nfs/dbraw/zinc/65/57/25/351655725.db2.gz SUTZAFVAADSTRZ-RQJHMYQMSA-N 0 1 210.237 -0.625 10 0 BBAEMN CC(=O)N[C@]1(C(=O)[O-])CC[N@H+](C)C[C@H]1C ZINC000307243822 351747628 /nfs/dbraw/zinc/74/76/28/351747628.db2.gz KNFGSAVFJWTMNA-GMSGAONNSA-N 0 1 214.265 -0.083 10 0 BBAEMN CC(=O)N[C@]1(C(=O)[O-])CC[N@H+](C)C[C@@H]1C ZINC000307243823 351748183 /nfs/dbraw/zinc/74/81/83/351748183.db2.gz KNFGSAVFJWTMNA-OIBJUYFYSA-N 0 1 214.265 -0.083 10 0 BBAEMN CC(=O)N[C@@]1(C(=O)[O-])CC[N@H+](C)C[C@H]1C ZINC000307243824 351747937 /nfs/dbraw/zinc/74/79/37/351747937.db2.gz KNFGSAVFJWTMNA-XCBNKYQSSA-N 0 1 214.265 -0.083 10 0 BBAEMN CC(=O)N[C@@]1(C(=O)[O-])CC[N@H+](C)C[C@@H]1C ZINC000307243825 351748021 /nfs/dbraw/zinc/74/80/21/351748021.db2.gz KNFGSAVFJWTMNA-XVKPBYJWSA-N 0 1 214.265 -0.083 10 0 BBAEMN C[C@@H]1C[N@@H+](C)CCCN1C[C@H](O)C(=O)[O-] ZINC000307255784 351790209 /nfs/dbraw/zinc/79/02/09/351790209.db2.gz ZWGSWGVKKYYVLM-BDAKNGLRSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@@H]1C[N@H+](C)CCCN1C[C@H](O)C(=O)[O-] ZINC000307255784 351790207 /nfs/dbraw/zinc/79/02/07/351790207.db2.gz ZWGSWGVKKYYVLM-BDAKNGLRSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@@H]1CN(C)CCC[N@H+]1C[C@H](O)C(=O)[O-] ZINC000307255784 351790203 /nfs/dbraw/zinc/79/02/03/351790203.db2.gz ZWGSWGVKKYYVLM-BDAKNGLRSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@H]1C[N@@H+](C)CCCN1C[C@@H](O)C(=O)[O-] ZINC000307255785 351790138 /nfs/dbraw/zinc/79/01/38/351790138.db2.gz ZWGSWGVKKYYVLM-DTWKUNHWSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@H]1C[N@H+](C)CCCN1C[C@@H](O)C(=O)[O-] ZINC000307255785 351790137 /nfs/dbraw/zinc/79/01/37/351790137.db2.gz ZWGSWGVKKYYVLM-DTWKUNHWSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@H]1CN(C)CCC[N@H+]1C[C@@H](O)C(=O)[O-] ZINC000307255785 351790134 /nfs/dbraw/zinc/79/01/34/351790134.db2.gz ZWGSWGVKKYYVLM-DTWKUNHWSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@H]1C[N@@H+](C)CCCN1C[C@H](O)C(=O)[O-] ZINC000307255786 351789886 /nfs/dbraw/zinc/78/98/86/351789886.db2.gz ZWGSWGVKKYYVLM-IUCAKERBSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@H]1C[N@H+](C)CCCN1C[C@H](O)C(=O)[O-] ZINC000307255786 351789884 /nfs/dbraw/zinc/78/98/84/351789884.db2.gz ZWGSWGVKKYYVLM-IUCAKERBSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@H]1CN(C)CCC[N@H+]1C[C@H](O)C(=O)[O-] ZINC000307255786 351789880 /nfs/dbraw/zinc/78/98/80/351789880.db2.gz ZWGSWGVKKYYVLM-IUCAKERBSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@@H]1C[N@@H+](C)CCCN1C[C@@H](O)C(=O)[O-] ZINC000307255787 351790298 /nfs/dbraw/zinc/79/02/98/351790298.db2.gz ZWGSWGVKKYYVLM-RKDXNWHRSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@@H]1C[N@H+](C)CCCN1C[C@@H](O)C(=O)[O-] ZINC000307255787 351790297 /nfs/dbraw/zinc/79/02/97/351790297.db2.gz ZWGSWGVKKYYVLM-RKDXNWHRSA-N 0 1 216.281 -0.542 10 0 BBAEMN C[C@@H]1CN(C)CCC[N@H+]1C[C@@H](O)C(=O)[O-] ZINC000307255787 351790295 /nfs/dbraw/zinc/79/02/95/351790295.db2.gz ZWGSWGVKKYYVLM-RKDXNWHRSA-N 0 1 216.281 -0.542 10 0 BBAEMN O=C([O-])C[C@@H]1CC[N@H+]([C@H]2COC[C@@H]2O)C1 ZINC000307261501 351804092 /nfs/dbraw/zinc/80/40/92/351804092.db2.gz PNENXFKWPGOGSJ-CIUDSAMLSA-N 0 1 215.249 -0.457 10 0 BBAEMN O=C([O-])C[C@@H]1CC[N@H+]([C@@H]2COC[C@H]2O)C1 ZINC000307261502 351804041 /nfs/dbraw/zinc/80/40/41/351804041.db2.gz PNENXFKWPGOGSJ-DJLDLDEBSA-N 0 1 215.249 -0.457 10 0 BBAEMN O=C([O-])C[C@@H]1CC[N@H+]([C@H]2COC[C@H]2O)C1 ZINC000307261503 351804212 /nfs/dbraw/zinc/80/42/12/351804212.db2.gz PNENXFKWPGOGSJ-XHNCKOQMSA-N 0 1 215.249 -0.457 10 0 BBAEMN O=C([O-])C[C@@H]1CC[N@H+]([C@@H]2COC[C@@H]2O)C1 ZINC000307261504 351804229 /nfs/dbraw/zinc/80/42/29/351804229.db2.gz PNENXFKWPGOGSJ-YIZRAAEISA-N 0 1 215.249 -0.457 10 0 BBAEMN CCN[C@]1(C(N)=O)CCS(=O)(=O)[C@@H]1C ZINC000307268016 351814126 /nfs/dbraw/zinc/81/41/26/351814126.db2.gz JUPRUAVJZAAAGR-HTRCEHHLSA-N 0 1 220.294 -0.973 10 0 BBAEMN CCN[C@]1(C(N)=O)CCS(=O)(=O)[C@H]1C ZINC000307268017 351813965 /nfs/dbraw/zinc/81/39/65/351813965.db2.gz JUPRUAVJZAAAGR-POYBYMJQSA-N 0 1 220.294 -0.973 10 0 BBAEMN CCN[C@@]1(C(N)=O)CCS(=O)(=O)[C@@H]1C ZINC000307268018 351813938 /nfs/dbraw/zinc/81/39/38/351813938.db2.gz JUPRUAVJZAAAGR-SVRRBLITSA-N 0 1 220.294 -0.973 10 0 BBAEMN CCN[C@@]1(C(N)=O)CCS(=O)(=O)[C@H]1C ZINC000307268019 351813798 /nfs/dbraw/zinc/81/37/98/351813798.db2.gz JUPRUAVJZAAAGR-XPUUQOCRSA-N 0 1 220.294 -0.973 10 0 BBAEMN C[C@H]1C[NH+]=C(N[C@@H]2CO[N-]C2=O)S1 ZINC000307268383 351814959 /nfs/dbraw/zinc/81/49/59/351814959.db2.gz KKMSNTGOFGHZIU-CRCLSJGQSA-N 0 1 201.251 -0.503 10 0 BBAEMN C[C@@H]1C[NH+]=C(N[C@@H]2CO[N-]C2=O)S1 ZINC000307268384 351815001 /nfs/dbraw/zinc/81/50/01/351815001.db2.gz KKMSNTGOFGHZIU-RFZPGFLSSA-N 0 1 201.251 -0.503 10 0 BBAEMN C[C@@H]1C[NH+]=C(N[C@H]2CO[N-]C2=O)S1 ZINC000307268385 351814828 /nfs/dbraw/zinc/81/48/28/351814828.db2.gz KKMSNTGOFGHZIU-UHNVWZDZSA-N 0 1 201.251 -0.503 10 0 BBAEMN C[C@H]1C[NH+]=C(N[C@H]2CO[N-]C2=O)S1 ZINC000307268386 351814798 /nfs/dbraw/zinc/81/47/98/351814798.db2.gz KKMSNTGOFGHZIU-WHFBIAKZSA-N 0 1 201.251 -0.503 10 0 BBAEMN NCc1cn(C2CS(=O)(=O)C2)cn1 ZINC000307272090 351826709 /nfs/dbraw/zinc/82/67/09/351826709.db2.gz SWHDZVZOFCFDEJ-UHFFFAOYSA-N 0 1 201.251 -0.689 10 0 BBAEMN Cn1nnc(Br)c1-c1n[nH]c(=O)o1 ZINC000307313696 385849506 /nfs/dbraw/zinc/84/95/06/385849506.db2.gz HIYDPRKVBRDUES-UHFFFAOYSA-N 0 1 246.024 -0.079 10 0 BBAEMN Cc1[nH]c(=O)sc1S(=O)(=O)NO ZINC000307330016 372111604 /nfs/dbraw/zinc/11/16/04/372111604.db2.gz MVRXBCHODHSFNB-UHFFFAOYSA-N 0 1 210.236 -0.588 10 0 BBAEMN CS(=O)(=O)N1CCc2[nH]nnc2C1 ZINC000307340968 353069615 /nfs/dbraw/zinc/06/96/15/353069615.db2.gz JJAMIONPIBZRIT-UHFFFAOYSA-N 0 1 202.239 -0.878 10 0 BBAEMN Nc1c(Cl)ncn(Cc2nn[nH]n2)c1=O ZINC000307351474 352261545 /nfs/dbraw/zinc/26/15/45/352261545.db2.gz KHBRFHCYDDIPJO-UHFFFAOYSA-N 0 1 227.615 -0.960 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@H]2CNC(=O)O2)C[C@H]1O ZINC000307384337 352511102 /nfs/dbraw/zinc/51/11/02/352511102.db2.gz GGIJZJRIQFWKAY-BWZBUEFSSA-N 0 1 200.238 -0.593 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@@H]2CNC(=O)O2)C[C@@H]1O ZINC000307384338 352511216 /nfs/dbraw/zinc/51/12/16/352511216.db2.gz GGIJZJRIQFWKAY-CSMHCCOUSA-N 0 1 200.238 -0.593 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@@H]2CNC(=O)O2)C[C@H]1O ZINC000307384339 352510972 /nfs/dbraw/zinc/51/09/72/352510972.db2.gz GGIJZJRIQFWKAY-GJMOJQLCSA-N 0 1 200.238 -0.593 10 0 BBAEMN C[C@@H]1C[N@@H+](C[C@H]2CNC(=O)O2)C[C@@H]1O ZINC000307384340 352510805 /nfs/dbraw/zinc/51/08/05/352510805.db2.gz GGIJZJRIQFWKAY-PRJMDXOYSA-N 0 1 200.238 -0.593 10 0 BBAEMN NC(=O)N1CC[C@H](NC(=O)C(F)(F)F)C1 ZINC000307384688 352511622 /nfs/dbraw/zinc/51/16/22/352511622.db2.gz JSPOHWXOKNWKOG-BYPYZUCNSA-N 0 1 225.170 -0.182 10 0 BBAEMN NC(=O)N1CC[C@@H](NC(=O)C(F)(F)F)C1 ZINC000307384689 353072255 /nfs/dbraw/zinc/07/22/55/353072255.db2.gz JSPOHWXOKNWKOG-SCSAIBSYSA-N 0 1 225.170 -0.182 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CCS(=O)(=O)[C@@H]1C ZINC000307399344 352571368 /nfs/dbraw/zinc/57/13/68/352571368.db2.gz WFPQVRZQWFTSGZ-BWZBUEFSSA-N 0 1 235.305 -0.033 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CCS(=O)(=O)[C@H]1C ZINC000307399345 352571502 /nfs/dbraw/zinc/57/15/02/352571502.db2.gz WFPQVRZQWFTSGZ-CSMHCCOUSA-N 0 1 235.305 -0.033 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CCS(=O)(=O)[C@H]1C ZINC000307399346 352571235 /nfs/dbraw/zinc/57/12/35/352571235.db2.gz WFPQVRZQWFTSGZ-GJMOJQLCSA-N 0 1 235.305 -0.033 10 0 BBAEMN C[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CCS(=O)(=O)[C@@H]1C ZINC000307399349 352571219 /nfs/dbraw/zinc/57/12/19/352571219.db2.gz WFPQVRZQWFTSGZ-PRJMDXOYSA-N 0 1 235.305 -0.033 10 0 BBAEMN CS(C)(=O)=NS(=O)(=O)CCN ZINC000307436104 352595976 /nfs/dbraw/zinc/59/59/76/352595976.db2.gz OWGFOHRYRAFEPU-UHFFFAOYSA-N 0 1 200.285 -0.998 10 0 BBAEMN CC[N@@H+]1C[C@H](NC(=O)C(=O)[O-])[C@@H](C)C1 ZINC000307454814 491133541 /nfs/dbraw/zinc/13/35/41/491133541.db2.gz WROSEBKHHOXQOP-BQBZGAKWSA-N 0 1 200.238 -0.473 10 0 BBAEMN CC[N@H+]1C[C@H](C)[C@H](NC(=O)C(=O)[O-])C1 ZINC000307454815 491133582 /nfs/dbraw/zinc/13/35/82/491133582.db2.gz WROSEBKHHOXQOP-NKWVEPMBSA-N 0 1 200.238 -0.473 10 0 BBAEMN CC[N@H+]1C[C@@H](C)[C@H](NC(=O)C(=O)[O-])C1 ZINC000307454816 491133565 /nfs/dbraw/zinc/13/35/65/491133565.db2.gz WROSEBKHHOXQOP-RNFRBKRXSA-N 0 1 200.238 -0.473 10 0 BBAEMN CC[N@H+]1C[C@@H](C)[C@@H](NC(=O)C(=O)[O-])C1 ZINC000307454817 491133587 /nfs/dbraw/zinc/13/35/87/491133587.db2.gz WROSEBKHHOXQOP-RQJHMYQMSA-N 0 1 200.238 -0.473 10 0 BBAEMN CNCc1cn(C2CS(=O)(=O)C2)cn1 ZINC000307460798 352610193 /nfs/dbraw/zinc/61/01/93/352610193.db2.gz FHEAZFQAYBVGPU-UHFFFAOYSA-N 0 1 215.278 -0.428 10 0 BBAEMN O=C1[N-]OC[C@H]1NC1=[NH+]CCCS1 ZINC000307476868 386682594 /nfs/dbraw/zinc/68/25/94/386682594.db2.gz LOCPQRFHLSEVRQ-RXMQYKEDSA-N 0 1 201.251 -0.501 10 0 BBAEMN O=C1[N-]OC[C@@H]1NC1=[NH+]CCCS1 ZINC000307476871 386680489 /nfs/dbraw/zinc/68/04/89/386680489.db2.gz LOCPQRFHLSEVRQ-YFKPBYRVSA-N 0 1 201.251 -0.501 10 0 BBAEMN CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1CCC1 ZINC000307476933 635988342 /nfs/dbraw/zinc/98/83/42/635988342.db2.gz VBPOJFKLWHDXQH-LURJTMIESA-N 0 1 206.267 -0.810 10 0 BBAEMN CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1CCC1 ZINC000307476934 635988428 /nfs/dbraw/zinc/98/84/28/635988428.db2.gz VBPOJFKLWHDXQH-ZCFIWIBFSA-N 0 1 206.267 -0.810 10 0 BBAEMN Cc1nc([C@@H](C)NC(=S)NN)n[nH]1 ZINC000307479737 352619143 /nfs/dbraw/zinc/61/91/43/352619143.db2.gz OHIALRVLCSUDCO-GSVOUGTGSA-N 0 1 200.271 -0.488 10 0 BBAEMN Cc1nc([C@H](C)NC(=S)NN)n[nH]1 ZINC000307479747 352618590 /nfs/dbraw/zinc/61/85/90/352618590.db2.gz OHIALRVLCSUDCO-VKHMYHEASA-N 0 1 200.271 -0.488 10 0 BBAEMN Cc1[nH+]cc(C([O-])=CS(C)(=O)=O)n1C ZINC000307487823 398171447 /nfs/dbraw/zinc/17/14/47/398171447.db2.gz CODFGMYQQFFWPK-UHFFFAOYSA-N 0 1 216.262 -0.044 10 0 BBAEMN Cn1ncc(CC(=O)[C@@]2(N)CCOC2)n1 ZINC000307497599 386689972 /nfs/dbraw/zinc/68/99/72/386689972.db2.gz DSOIFJXHDJWBKK-SECBINFHSA-N 0 1 210.237 -0.956 10 0 BBAEMN Cn1ncc(CC(=O)[C@]2(N)CCOC2)n1 ZINC000307497600 352625897 /nfs/dbraw/zinc/62/58/97/352625897.db2.gz DSOIFJXHDJWBKK-VIFPVBQESA-N 0 1 210.237 -0.956 10 0 BBAEMN O=S1CCC(NC2CS(=O)(=O)C2)CC1 ZINC000307533844 352640105 /nfs/dbraw/zinc/64/01/05/352640105.db2.gz NSYLMGDIQOJLKE-UHFFFAOYSA-N 0 1 237.346 -0.716 10 0 BBAEMN Cn1ccnc1NC1CS(=O)(=O)C1 ZINC000307533942 352639836 /nfs/dbraw/zinc/63/98/36/352639836.db2.gz ACVBNSLRLOYVRG-UHFFFAOYSA-N 0 1 201.251 -0.371 10 0 BBAEMN C[S@](=O)C1(CNc2nc(N)n[nH]2)CC1 ZINC000307541207 352645251 /nfs/dbraw/zinc/64/52/51/352645251.db2.gz XJQVQJHNJVNEHJ-AWEZNQCLSA-N 0 1 215.282 -0.290 10 0 BBAEMN C[S@@](=O)C1(CNc2nc(N)n[nH]2)CC1 ZINC000307541208 352644813 /nfs/dbraw/zinc/64/48/13/352644813.db2.gz XJQVQJHNJVNEHJ-CQSZACIVSA-N 0 1 215.282 -0.290 10 0 BBAEMN C[C@H](NC1CS(=O)(=O)C1)C(C)(C)O ZINC000307542424 352646130 /nfs/dbraw/zinc/64/61/30/352646130.db2.gz ZIYWCLZCDQOROA-LURJTMIESA-N 0 1 207.295 -0.468 10 0 BBAEMN C[C@@H](NC1CS(=O)(=O)C1)C(C)(C)O ZINC000307542425 352646050 /nfs/dbraw/zinc/64/60/50/352646050.db2.gz ZIYWCLZCDQOROA-ZCFIWIBFSA-N 0 1 207.295 -0.468 10 0 BBAEMN C[C@@H]1CN(C)CCN(S(N)(=O)=O)C1 ZINC000307552246 352648245 /nfs/dbraw/zinc/64/82/45/352648245.db2.gz QAWCLVDCSBOSCL-SSDOTTSWSA-N 0 1 207.299 -0.927 10 0 BBAEMN C[C@H]1CN(C)CCN(S(N)(=O)=O)C1 ZINC000307552254 352648224 /nfs/dbraw/zinc/64/82/24/352648224.db2.gz QAWCLVDCSBOSCL-ZETCQYMHSA-N 0 1 207.299 -0.927 10 0 BBAEMN C[C@@](O)(C[N@H+]1CC[C@@H](O)C1(C)C)C(=O)[O-] ZINC000307556550 352649702 /nfs/dbraw/zinc/64/97/02/352649702.db2.gz ZIOWZFPODLRQBH-GMSGAONNSA-N 0 1 217.265 -0.333 10 0 BBAEMN C[C@@](O)(C[N@H+]1CC[C@H](O)C1(C)C)C(=O)[O-] ZINC000307556551 352649277 /nfs/dbraw/zinc/64/92/77/352649277.db2.gz ZIOWZFPODLRQBH-OIBJUYFYSA-N 0 1 217.265 -0.333 10 0 BBAEMN C[C@](O)(C[N@H+]1CC[C@@H](O)C1(C)C)C(=O)[O-] ZINC000307556552 352649416 /nfs/dbraw/zinc/64/94/16/352649416.db2.gz ZIOWZFPODLRQBH-XCBNKYQSSA-N 0 1 217.265 -0.333 10 0 BBAEMN C[C@](O)(C[N@H+]1CC[C@H](O)C1(C)C)C(=O)[O-] ZINC000307556553 352649501 /nfs/dbraw/zinc/64/95/01/352649501.db2.gz ZIOWZFPODLRQBH-XVKPBYJWSA-N 0 1 217.265 -0.333 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@H+]1CCC[S@](=O)CC1 ZINC000307588899 352661363 /nfs/dbraw/zinc/66/13/63/352661363.db2.gz YRJKAIJPGFFUAC-CPFSXVBKSA-N 0 1 205.279 -0.086 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+]1CCC[S@@](=O)CC1 ZINC000307588900 352661203 /nfs/dbraw/zinc/66/12/03/352661203.db2.gz YRJKAIJPGFFUAC-FUXBKTLASA-N 0 1 205.279 -0.086 10 0 BBAEMN C[C@H](C(=O)[O-])[N@H+]1CCC[S@](=O)CC1 ZINC000307588901 352661416 /nfs/dbraw/zinc/66/14/16/352661416.db2.gz YRJKAIJPGFFUAC-UHLUBPPHSA-N 0 1 205.279 -0.086 10 0 BBAEMN C[C@@H](C(=O)[O-])[N@H+]1CCC[S@@](=O)CC1 ZINC000307588902 352661389 /nfs/dbraw/zinc/66/13/89/352661389.db2.gz YRJKAIJPGFFUAC-WPPNPWJKSA-N 0 1 205.279 -0.086 10 0 BBAEMN CNC(=S)NCc1cc(=O)n(C)[nH]1 ZINC000307589340 352662231 /nfs/dbraw/zinc/66/22/31/352662231.db2.gz AEMQPDWTWMUQIK-UHFFFAOYSA-N 0 1 200.267 -0.693 10 0 BBAEMN C[C@@H]1[C@H](N)CC[N@H+]1C[C@](C)(O)C(=O)[O-] ZINC000307594175 352664774 /nfs/dbraw/zinc/66/47/74/352664774.db2.gz JXHFTPPDLDYYER-BHNWBGBOSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@H](N)CC[N@@H+]1C[C@](C)(O)C(=O)[O-] ZINC000307594175 352664772 /nfs/dbraw/zinc/66/47/72/352664772.db2.gz JXHFTPPDLDYYER-BHNWBGBOSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@H]([NH3+])CC[N@H+]1C[C@](C)(O)C(=O)[O-] ZINC000307594175 352664770 /nfs/dbraw/zinc/66/47/70/352664770.db2.gz JXHFTPPDLDYYER-BHNWBGBOSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@H]([NH3+])CC[N@@H+]1C[C@](C)(O)C(=O)[O-] ZINC000307594175 352664767 /nfs/dbraw/zinc/66/47/67/352664767.db2.gz JXHFTPPDLDYYER-BHNWBGBOSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@@H](N)CC[N@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000307594176 352664547 /nfs/dbraw/zinc/66/45/47/352664547.db2.gz JXHFTPPDLDYYER-BKPPORCPSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@@H](N)CC[N@@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000307594176 352664545 /nfs/dbraw/zinc/66/45/45/352664545.db2.gz JXHFTPPDLDYYER-BKPPORCPSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@@H]([NH3+])CC[N@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000307594176 352664543 /nfs/dbraw/zinc/66/45/43/352664543.db2.gz JXHFTPPDLDYYER-BKPPORCPSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@@H]([NH3+])CC[N@@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000307594176 352664541 /nfs/dbraw/zinc/66/45/41/352664541.db2.gz JXHFTPPDLDYYER-BKPPORCPSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@@H](N)CC[N@H+]1C[C@](C)(O)C(=O)[O-] ZINC000307594177 352664703 /nfs/dbraw/zinc/66/47/03/352664703.db2.gz JXHFTPPDLDYYER-FJXKBIBVSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@@H](N)CC[N@@H+]1C[C@](C)(O)C(=O)[O-] ZINC000307594177 352664700 /nfs/dbraw/zinc/66/47/00/352664700.db2.gz JXHFTPPDLDYYER-FJXKBIBVSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@@H]([NH3+])CC[N@H+]1C[C@](C)(O)C(=O)[O-] ZINC000307594177 352664698 /nfs/dbraw/zinc/66/46/98/352664698.db2.gz JXHFTPPDLDYYER-FJXKBIBVSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@@H]([NH3+])CC[N@@H+]1C[C@](C)(O)C(=O)[O-] ZINC000307594177 352664695 /nfs/dbraw/zinc/66/46/95/352664695.db2.gz JXHFTPPDLDYYER-FJXKBIBVSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@H](N)CC[N@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000307594182 352664858 /nfs/dbraw/zinc/66/48/58/352664858.db2.gz JXHFTPPDLDYYER-ZXFLCMHBSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@H](N)CC[N@@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000307594182 352664854 /nfs/dbraw/zinc/66/48/54/352664854.db2.gz JXHFTPPDLDYYER-ZXFLCMHBSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@H]([NH3+])CC[N@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000307594182 352664852 /nfs/dbraw/zinc/66/48/52/352664852.db2.gz JXHFTPPDLDYYER-ZXFLCMHBSA-N 0 1 202.254 -0.757 10 0 BBAEMN C[C@@H]1[C@H]([NH3+])CC[N@@H+]1C[C@@](C)(O)C(=O)[O-] ZINC000307594182 352664848 /nfs/dbraw/zinc/66/48/48/352664848.db2.gz JXHFTPPDLDYYER-ZXFLCMHBSA-N 0 1 202.254 -0.757 10 0 BBAEMN COC(=O)C(O)=C1COC(C)(C)C1=O ZINC000307595644 352665332 /nfs/dbraw/zinc/66/53/32/352665332.db2.gz LNTIXCSHYRLQPC-RXMQYKEDSA-N 0 1 200.190 -0.277 10 0 BBAEMN COC(=O)C(O)=C1COC(C)(C)C1=O ZINC000307595645 352665291 /nfs/dbraw/zinc/66/52/91/352665291.db2.gz LNTIXCSHYRLQPC-YFKPBYRVSA-N 0 1 200.190 -0.277 10 0 BBAEMN C[C@@H]1CN=C(NC2CS(=O)(=O)C2)S1 ZINC000307600451 352666681 /nfs/dbraw/zinc/66/66/81/352666681.db2.gz RDOREAIKILKJIB-RXMQYKEDSA-N 0 1 220.319 -0.136 10 0 BBAEMN C[C@H]1CN=C(NC2CS(=O)(=O)C2)S1 ZINC000307600452 352666415 /nfs/dbraw/zinc/66/64/15/352666415.db2.gz RDOREAIKILKJIB-YFKPBYRVSA-N 0 1 220.319 -0.136 10 0 BBAEMN C[C@H]1[C@@H]([N@@H+](C)CC(=O)[O-])CCS1(=O)=O ZINC000307609444 352667365 /nfs/dbraw/zinc/66/73/65/352667365.db2.gz HOCUSIVXHXIAJS-BQBZGAKWSA-N 0 1 221.278 -0.422 10 0 BBAEMN C[C@H]1[C@H]([N@@H+](C)CC(=O)[O-])CCS1(=O)=O ZINC000307609446 352667275 /nfs/dbraw/zinc/66/72/75/352667275.db2.gz HOCUSIVXHXIAJS-NKWVEPMBSA-N 0 1 221.278 -0.422 10 0 BBAEMN C[C@@H]1[C@H]([N@@H+](C)CC(=O)[O-])CCS1(=O)=O ZINC000307609447 352667395 /nfs/dbraw/zinc/66/73/95/352667395.db2.gz HOCUSIVXHXIAJS-RNFRBKRXSA-N 0 1 221.278 -0.422 10 0 BBAEMN C[C@@H]1[C@@H]([N@@H+](C)CC(=O)[O-])CCS1(=O)=O ZINC000307609449 352666910 /nfs/dbraw/zinc/66/69/10/352666910.db2.gz HOCUSIVXHXIAJS-RQJHMYQMSA-N 0 1 221.278 -0.422 10 0 BBAEMN O=C([O-])C[C@@H]1CCC[N@@H+]1[C@H]1COC[C@@H]1O ZINC000307677363 352755080 /nfs/dbraw/zinc/75/50/80/352755080.db2.gz LLCYODGNXZJVMD-CIUDSAMLSA-N 0 1 215.249 -0.315 10 0 BBAEMN O=C([O-])C[C@@H]1CCC[N@@H+]1[C@@H]1COC[C@H]1O ZINC000307677365 352755130 /nfs/dbraw/zinc/75/51/30/352755130.db2.gz LLCYODGNXZJVMD-DJLDLDEBSA-N 0 1 215.249 -0.315 10 0 BBAEMN O=C([O-])C[C@@H]1CCC[N@@H+]1[C@H]1COC[C@H]1O ZINC000307677367 352755091 /nfs/dbraw/zinc/75/50/91/352755091.db2.gz LLCYODGNXZJVMD-XHNCKOQMSA-N 0 1 215.249 -0.315 10 0 BBAEMN O=C([O-])C[C@@H]1CCC[N@@H+]1[C@@H]1COC[C@@H]1O ZINC000307677369 352754996 /nfs/dbraw/zinc/75/49/96/352754996.db2.gz LLCYODGNXZJVMD-YIZRAAEISA-N 0 1 215.249 -0.315 10 0 BBAEMN C[C@H]1[C@@H](C(=O)[O-])CCC[N@H+]1CC(N)=O ZINC000307691196 352936613 /nfs/dbraw/zinc/93/66/13/352936613.db2.gz OLAADAPCBCFNHK-BQBZGAKWSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@H]1[C@H](C(=O)[O-])CCC[N@H+]1CC(N)=O ZINC000307691197 352936500 /nfs/dbraw/zinc/93/65/00/352936500.db2.gz OLAADAPCBCFNHK-NKWVEPMBSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@@H]1[C@H](C(=O)[O-])CCC[N@H+]1CC(N)=O ZINC000307691199 352936577 /nfs/dbraw/zinc/93/65/77/352936577.db2.gz OLAADAPCBCFNHK-RNFRBKRXSA-N 0 1 200.238 -0.343 10 0 BBAEMN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@H+]1CC(N)=O ZINC000307691200 352936156 /nfs/dbraw/zinc/93/61/56/352936156.db2.gz OLAADAPCBCFNHK-RQJHMYQMSA-N 0 1 200.238 -0.343 10 0 BBAEMN CC[NH+]1CC(n2c(=O)[n-][nH]c2=S)C1 ZINC000307700502 353094314 /nfs/dbraw/zinc/09/43/14/353094314.db2.gz QIPHQVAPUKGGIK-UHFFFAOYSA-N 0 1 200.267 -0.263 10 0 BBAEMN COC1CN(C(=O)[C@H]2CSCCN2)C1 ZINC000307721857 353110832 /nfs/dbraw/zinc/11/08/32/353110832.db2.gz XINKOYZFOQWHEZ-MRVPVSSYSA-N 0 1 216.306 -0.451 10 0 BBAEMN COC1CN(C(=O)[C@@H]2CSCCN2)C1 ZINC000307721858 353110744 /nfs/dbraw/zinc/11/07/44/353110744.db2.gz XINKOYZFOQWHEZ-QMMMGPOBSA-N 0 1 216.306 -0.451 10 0 BBAEMN C(c1nn[nH]n1)N1CCC2(C1)OCCO2 ZINC000307722338 353111214 /nfs/dbraw/zinc/11/12/14/353111214.db2.gz YKEUUHKKODEKJH-UHFFFAOYSA-N 0 1 211.225 -0.852 10 0 BBAEMN CC(C)NC1(C(N)=O)COCCOC1 ZINC000307726107 353113466 /nfs/dbraw/zinc/11/34/66/353113466.db2.gz CSQOLWHMFDEZBE-UHFFFAOYSA-N 0 1 202.254 -0.745 10 0 BBAEMN CN1CC(n2c(CO)n[nH]c2=S)C1 ZINC000307730491 353117276 /nfs/dbraw/zinc/11/72/76/353117276.db2.gz IFRIIKUDNHOOEU-UHFFFAOYSA-N 0 1 200.267 -0.454 10 0 BBAEMN CCSCCN[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000308477445 631357293 /nfs/dbraw/zinc/35/72/93/631357293.db2.gz FGTJUDZWKAIJQI-HTQZYQBOSA-N 0 1 239.362 -0.513 10 0 BBAEMN CCN1CC[C@@H](NS(=O)(=O)NC)C1 ZINC000308496502 170012984 /nfs/dbraw/zinc/01/29/84/170012984.db2.gz UHHLNKSMZHYWMD-SSDOTTSWSA-N 0 1 207.299 -0.866 10 0 BBAEMN CCN1CC[C@H](NS(=O)(=O)NC)C1 ZINC000308496503 170022183 /nfs/dbraw/zinc/02/21/83/170022183.db2.gz UHHLNKSMZHYWMD-ZETCQYMHSA-N 0 1 207.299 -0.866 10 0 BBAEMN CC(C)(CO)NCC(=O)Nc1ccon1 ZINC000308814481 631650821 /nfs/dbraw/zinc/65/08/21/631650821.db2.gz AFQQFJAVRTWNOA-UHFFFAOYSA-N 0 1 213.237 -0.026 10 0 BBAEMN CO[C@H]1C[C@H](CO)N(C(=O)CN(C)C)C1 ZINC000308840620 385212124 /nfs/dbraw/zinc/21/21/24/385212124.db2.gz NFUUUVGVKYYAIQ-BDAKNGLRSA-N 0 1 216.281 -0.844 10 0 BBAEMN CO[C@H]1C[C@@H](CO)N(C(=O)CN(C)C)C1 ZINC000308840625 385213230 /nfs/dbraw/zinc/21/32/30/385213230.db2.gz NFUUUVGVKYYAIQ-IUCAKERBSA-N 0 1 216.281 -0.844 10 0 BBAEMN CO[C@@H]1C[C@H](CO)N(C(=O)CN(C)C)C1 ZINC000308840627 385213062 /nfs/dbraw/zinc/21/30/62/385213062.db2.gz NFUUUVGVKYYAIQ-RKDXNWHRSA-N 0 1 216.281 -0.844 10 0 BBAEMN CO[C@H]1C[C@@H](CO)N(Cc2cn[nH]c2)C1 ZINC000308849756 491138939 /nfs/dbraw/zinc/13/89/39/491138939.db2.gz QVPRSXTWVNCHNQ-UWVGGRQHSA-N 0 1 211.265 -0.009 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(Cc2cn[nH]c2)C1 ZINC000308849758 491138794 /nfs/dbraw/zinc/13/87/94/491138794.db2.gz QVPRSXTWVNCHNQ-VHSXEESVSA-N 0 1 211.265 -0.009 10 0 BBAEMN CC(C)[N@H+]1C[C@@H](C)[C@H](NC(=O)C(=O)[O-])C1 ZINC000308873749 167030326 /nfs/dbraw/zinc/03/03/26/167030326.db2.gz RUDAOQJFIGMGNX-HTQZYQBOSA-N 0 1 214.265 -0.084 10 0 BBAEMN CC(C)[N@H+]1C[C@H](C)[C@H](NC(=O)C(=O)[O-])C1 ZINC000308873762 167033706 /nfs/dbraw/zinc/03/37/06/167033706.db2.gz RUDAOQJFIGMGNX-JGVFFNPUSA-N 0 1 214.265 -0.084 10 0 BBAEMN CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)C(=O)[O-])C1 ZINC000308873777 167029074 /nfs/dbraw/zinc/02/90/74/167029074.db2.gz RUDAOQJFIGMGNX-SFYZADRCSA-N 0 1 214.265 -0.084 10 0 BBAEMN CC(C)[N@@H+]1C[C@H](NC(=O)C(=O)[O-])[C@@H](C)C1 ZINC000308873790 167034329 /nfs/dbraw/zinc/03/43/29/167034329.db2.gz RUDAOQJFIGMGNX-YUMQZZPRSA-N 0 1 214.265 -0.084 10 0 BBAEMN CC(C)Oc1cnn(C[C@@H](N)C(N)=O)c1 ZINC000308901414 538107186 /nfs/dbraw/zinc/10/71/86/538107186.db2.gz CDODHSDVWXDPTQ-MRVPVSSYSA-N 0 1 212.253 -0.517 10 0 BBAEMN CC(C)Oc1cnn(C[C@H](N)C(N)=O)c1 ZINC000308901415 538107164 /nfs/dbraw/zinc/10/71/64/538107164.db2.gz CDODHSDVWXDPTQ-QMMMGPOBSA-N 0 1 212.253 -0.517 10 0 BBAEMN CCCOc1cnn(C[C@@H](N)C(N)=O)c1 ZINC000308904444 538107891 /nfs/dbraw/zinc/10/78/91/538107891.db2.gz DEDKRZFTAMPWIC-MRVPVSSYSA-N 0 1 212.253 -0.516 10 0 BBAEMN CCCOc1cnn(C[C@H](N)C(N)=O)c1 ZINC000308904449 538107748 /nfs/dbraw/zinc/10/77/48/538107748.db2.gz DEDKRZFTAMPWIC-QMMMGPOBSA-N 0 1 212.253 -0.516 10 0 BBAEMN CNC(=O)[C@H](NCC1OCCO1)C(C)C ZINC000308913259 632415388 /nfs/dbraw/zinc/41/53/88/632415388.db2.gz FFTUUOZVVUXXQP-SECBINFHSA-N 0 1 216.281 -0.281 10 0 BBAEMN COC(=O)[C@H](N)CCn1cc(OC)cn1 ZINC000308923490 538109106 /nfs/dbraw/zinc/10/91/06/538109106.db2.gz LHMIZFJKGMDMEQ-MRVPVSSYSA-N 0 1 213.237 -0.218 10 0 BBAEMN COC(=O)[C@@H](N)CCn1cc(OC)cn1 ZINC000308923491 538109157 /nfs/dbraw/zinc/10/91/57/538109157.db2.gz LHMIZFJKGMDMEQ-QMMMGPOBSA-N 0 1 213.237 -0.218 10 0 BBAEMN CCn1cc(CN[C@@H]2CCNC2=O)cn1 ZINC000309034145 491051932 /nfs/dbraw/zinc/05/19/32/491051932.db2.gz GZYCZNAWDPTENR-SECBINFHSA-N 0 1 208.265 -0.119 10 0 BBAEMN CC(C)C(=O)CNS(=O)(=O)c1ncc[nH]1 ZINC000309109185 398111061 /nfs/dbraw/zinc/11/10/61/398111061.db2.gz JBXPVADRMSANFR-UHFFFAOYSA-N 0 1 231.277 -0.087 10 0 BBAEMN COC[C@@H](N)C(=O)NC1(COC)CC1 ZINC000309125258 541342658 /nfs/dbraw/zinc/34/26/58/541342658.db2.gz PGRLOVPWPXPYGA-SSDOTTSWSA-N 0 1 202.254 -0.745 10 0 BBAEMN COC[C@H](N)C(=O)NC1(COC)CC1 ZINC000309125259 541342555 /nfs/dbraw/zinc/34/25/55/541342555.db2.gz PGRLOVPWPXPYGA-ZETCQYMHSA-N 0 1 202.254 -0.745 10 0 BBAEMN CCOC(=O)[C@@H]1N2C(=O)[C@@H](N)[C@H]2SC1(C)C ZINC000309213913 350202335 /nfs/dbraw/zinc/20/23/35/350202335.db2.gz IWUXGSPUOZOQDB-GKROBHDKSA-N 0 1 244.316 -0.061 10 0 BBAEMN O=S(=O)(NC[C@H]1CCC[C@H]1O)c1ncc[nH]1 ZINC000309251674 410667904 /nfs/dbraw/zinc/66/79/04/410667904.db2.gz NFAJAWHTMUHFOY-HTQZYQBOSA-N 0 1 245.304 -0.151 10 0 BBAEMN O=S(=O)(NC[C@@H]1CCC[C@@H]1O)c1ncc[nH]1 ZINC000309251679 410668237 /nfs/dbraw/zinc/66/82/37/410668237.db2.gz NFAJAWHTMUHFOY-YUMQZZPRSA-N 0 1 245.304 -0.151 10 0 BBAEMN NC(=O)[C@]1(O)CCCN(Cc2cncs2)C1 ZINC000309269851 491146955 /nfs/dbraw/zinc/14/69/55/491146955.db2.gz FYSGZWCOEQVYHV-JTQLQIEISA-N 0 1 241.316 -0.045 10 0 BBAEMN NC(=O)[C@]1(O)CCC[N@@H+](Cc2cncs2)C1 ZINC000309269851 491146954 /nfs/dbraw/zinc/14/69/54/491146954.db2.gz FYSGZWCOEQVYHV-JTQLQIEISA-N 0 1 241.316 -0.045 10 0 BBAEMN NC(=O)[C@@]1(O)CCCN(Cc2cncs2)C1 ZINC000309269853 491146935 /nfs/dbraw/zinc/14/69/35/491146935.db2.gz FYSGZWCOEQVYHV-SNVBAGLBSA-N 0 1 241.316 -0.045 10 0 BBAEMN NC(=O)[C@@]1(O)CCC[N@@H+](Cc2cncs2)C1 ZINC000309269853 491146934 /nfs/dbraw/zinc/14/69/34/491146934.db2.gz FYSGZWCOEQVYHV-SNVBAGLBSA-N 0 1 241.316 -0.045 10 0 BBAEMN NC(=O)[C@]1(O)CCCN(Cc2ccno2)C1 ZINC000309275748 350252142 /nfs/dbraw/zinc/25/21/42/350252142.db2.gz GWBXCYVYADYQIY-JTQLQIEISA-N 0 1 225.248 -0.513 10 0 BBAEMN NC(=O)[C@@]1(O)CCCN(Cc2ccno2)C1 ZINC000309275751 350252466 /nfs/dbraw/zinc/25/24/66/350252466.db2.gz GWBXCYVYADYQIY-SNVBAGLBSA-N 0 1 225.248 -0.513 10 0 BBAEMN O=S(=O)(N[C@@H]1CCC[C@H](O)C1)c1ncc[nH]1 ZINC000309302464 386005285 /nfs/dbraw/zinc/00/52/85/386005285.db2.gz YVGNCXWMVRMWLT-SFYZADRCSA-N 0 1 245.304 -0.009 10 0 BBAEMN O=S(=O)(N[C@H]1CCC[C@H](O)C1)c1ncc[nH]1 ZINC000309302465 386004886 /nfs/dbraw/zinc/00/48/86/386004886.db2.gz YVGNCXWMVRMWLT-YUMQZZPRSA-N 0 1 245.304 -0.009 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(Cc2n[nH]c(C)n2)C1 ZINC000309347379 383893098 /nfs/dbraw/zinc/89/30/98/383893098.db2.gz MKPLPHNIZXEWRP-DTWKUNHWSA-N 0 1 226.280 -0.305 10 0 BBAEMN CO[C@H]1C[C@@H](CO)N(Cc2n[nH]c(C)n2)C1 ZINC000309347381 383893893 /nfs/dbraw/zinc/89/38/93/383893893.db2.gz MKPLPHNIZXEWRP-IUCAKERBSA-N 0 1 226.280 -0.305 10 0 BBAEMN COC(=O)c1cn(Cc2nnc(C)[nH]2)nn1 ZINC000309371877 350354833 /nfs/dbraw/zinc/35/48/33/350354833.db2.gz QGCNIGXTZAJUFJ-UHFFFAOYSA-N 0 1 222.208 -0.460 10 0 BBAEMN CNC(=O)CN[C@@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000309484767 173278077 /nfs/dbraw/zinc/27/80/77/173278077.db2.gz VCCZKWRBMXBKEK-BDAKNGLRSA-N 0 1 248.348 -0.322 10 0 BBAEMN CNC(=O)CN[C@H]1CCCC[C@H]1S(C)(=O)=O ZINC000309484769 173278412 /nfs/dbraw/zinc/27/84/12/173278412.db2.gz VCCZKWRBMXBKEK-DTWKUNHWSA-N 0 1 248.348 -0.322 10 0 BBAEMN CNC(=O)CN[C@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000309484771 173278675 /nfs/dbraw/zinc/27/86/75/173278675.db2.gz VCCZKWRBMXBKEK-IUCAKERBSA-N 0 1 248.348 -0.322 10 0 BBAEMN CNC(=O)CN[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000309484773 173277983 /nfs/dbraw/zinc/27/79/83/173277983.db2.gz VCCZKWRBMXBKEK-RKDXNWHRSA-N 0 1 248.348 -0.322 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@@H]1COC ZINC000309507455 411154934 /nfs/dbraw/zinc/15/49/34/411154934.db2.gz WJCFJGADBAVNRZ-BDAKNGLRSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@H]1COC ZINC000309507456 411154791 /nfs/dbraw/zinc/15/47/91/411154791.db2.gz WJCFJGADBAVNRZ-DTWKUNHWSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@H]1COC ZINC000309507457 411154691 /nfs/dbraw/zinc/15/46/91/411154691.db2.gz WJCFJGADBAVNRZ-IUCAKERBSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H]1COC ZINC000309507459 411154824 /nfs/dbraw/zinc/15/48/24/411154824.db2.gz WJCFJGADBAVNRZ-RKDXNWHRSA-N 0 1 216.281 -0.403 10 0 BBAEMN CNC(=O)[C@@H](NCC(=O)N(C)OC)C(C)C ZINC000309633519 633978617 /nfs/dbraw/zinc/97/86/17/633978617.db2.gz IOQVAWVEAGADPD-VIFPVBQESA-N 0 1 231.296 -0.634 10 0 BBAEMN Cc1c(CN[C@@]2(CO)CCOC2)cnn1C ZINC000309923939 384916289 /nfs/dbraw/zinc/91/62/89/384916289.db2.gz UMNPMTRBUWJQOI-LLVKDONJSA-N 0 1 225.292 -0.030 10 0 BBAEMN Cc1c(CN[C@]2(CO)CCOC2)cnn1C ZINC000309923940 384719434 /nfs/dbraw/zinc/71/94/34/384719434.db2.gz UMNPMTRBUWJQOI-NSHDSACASA-N 0 1 225.292 -0.030 10 0 BBAEMN CCN(CC)C(=O)CN1C[C@H](OC)C[C@H]1CO ZINC000310147867 384860659 /nfs/dbraw/zinc/86/06/59/384860659.db2.gz OIYFKTSWSVVVRF-WDEREUQCSA-N 0 1 244.335 -0.064 10 0 BBAEMN Cn1cc(CN2CCC[C@](O)(C(N)=O)C2)cn1 ZINC000310171722 384872977 /nfs/dbraw/zinc/87/29/77/384872977.db2.gz LFJOLGHQUHIWTF-LLVKDONJSA-N 0 1 238.291 -0.768 10 0 BBAEMN Cn1cc(CN2CCC[C@@](O)(C(N)=O)C2)cn1 ZINC000310171724 384871317 /nfs/dbraw/zinc/87/13/17/384871317.db2.gz LFJOLGHQUHIWTF-NSHDSACASA-N 0 1 238.291 -0.768 10 0 BBAEMN COC[C@@H](N)C(=O)NCC(=O)OC(C)C ZINC000312281318 634034539 /nfs/dbraw/zinc/03/45/39/634034539.db2.gz WQHQEIVDPXSXFS-SSDOTTSWSA-N 0 1 218.253 -0.972 10 0 BBAEMN COC[C@H](N)C(=O)NCC(=O)OC(C)C ZINC000312281320 634034409 /nfs/dbraw/zinc/03/44/09/634034409.db2.gz WQHQEIVDPXSXFS-ZETCQYMHSA-N 0 1 218.253 -0.972 10 0 BBAEMN CC1(C)COC[C@@H]1N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000312999863 634428953 /nfs/dbraw/zinc/42/89/53/634428953.db2.gz AKLMUCRWWIPBLR-HLTSFMKQSA-N 0 1 249.332 -0.841 10 0 BBAEMN CC(C)(C)[C@H](O)CNC(=O)[C@@H]1CNCCO1 ZINC000324312693 487572979 /nfs/dbraw/zinc/57/29/79/487572979.db2.gz FKZLGGFGLMMRDI-DTWKUNHWSA-N 0 1 230.308 -0.502 10 0 BBAEMN CC(C)(C)[C@@H](O)CNC(=O)[C@@H]1CNCCO1 ZINC000324312696 487572920 /nfs/dbraw/zinc/57/29/20/487572920.db2.gz FKZLGGFGLMMRDI-IUCAKERBSA-N 0 1 230.308 -0.502 10 0 BBAEMN CC(C)(C)[C@H](O)CNC(=O)C[C@@H]1COCCN1 ZINC000324333869 490057469 /nfs/dbraw/zinc/05/74/69/490057469.db2.gz KTFRGHIEOXBIJW-NXEZZACHSA-N 0 1 244.335 -0.112 10 0 BBAEMN CC(C)(C)[C@@H](O)CNC(=O)C[C@H]1COCCN1 ZINC000324333870 487577463 /nfs/dbraw/zinc/57/74/63/487577463.db2.gz KTFRGHIEOXBIJW-UWVGGRQHSA-N 0 1 244.335 -0.112 10 0 BBAEMN CC(C)(C)[C@H](O)CNC(=O)C[C@H]1COCCN1 ZINC000324333871 487577867 /nfs/dbraw/zinc/57/78/67/487577867.db2.gz KTFRGHIEOXBIJW-VHSXEESVSA-N 0 1 244.335 -0.112 10 0 BBAEMN CC(C)(C)[C@@H](O)CNC(=O)C[C@@H]1COCCN1 ZINC000324333872 487577755 /nfs/dbraw/zinc/57/77/55/487577755.db2.gz KTFRGHIEOXBIJW-ZJUUUORDSA-N 0 1 244.335 -0.112 10 0 BBAEMN O=C(NC[C@@H]1CCn2ccnc2C1)c1ncn[nH]1 ZINC000328618774 371130641 /nfs/dbraw/zinc/13/06/41/371130641.db2.gz FCJMWNGCPOBWCX-MRVPVSSYSA-N 0 1 246.274 -0.006 10 0 BBAEMN O=C(NC[C@H]1CCn2ccnc2C1)c1ncn[nH]1 ZINC000328618775 371131540 /nfs/dbraw/zinc/13/15/40/371131540.db2.gz FCJMWNGCPOBWCX-QMMMGPOBSA-N 0 1 246.274 -0.006 10 0 BBAEMN O[C@@H]1CN(Cc2c[nH]c3nccnc23)C[C@@H]1O ZINC000329703827 183243128 /nfs/dbraw/zinc/24/31/28/183243128.db2.gz IMIUMNRXQHWWON-DTORHVGOSA-N 0 1 234.259 -0.553 10 0 BBAEMN O[C@H]1CN(Cc2c[nH]c3nccnc23)C[C@@H]1O ZINC000329703829 183243465 /nfs/dbraw/zinc/24/34/65/183243465.db2.gz IMIUMNRXQHWWON-IUCAKERBSA-N 0 1 234.259 -0.553 10 0 BBAEMN O[C@@H]1CN(Cc2c[nH]c3nccnc23)C[C@H]1O ZINC000329703830 183206202 /nfs/dbraw/zinc/20/62/02/183206202.db2.gz IMIUMNRXQHWWON-RKDXNWHRSA-N 0 1 234.259 -0.553 10 0 BBAEMN O=c1[nH]nc2n1CCN(CCC1(O)CC1)C2 ZINC000333425831 183310476 /nfs/dbraw/zinc/31/04/76/183310476.db2.gz GTEVMUGMIAVULQ-UHFFFAOYSA-N 0 1 224.264 -0.286 10 0 BBAEMN O=C(c1ccn[nH]1)N1C[C@@H](F)C[C@H]1CO ZINC000334341622 383865241 /nfs/dbraw/zinc/86/52/41/383865241.db2.gz OSSNXEURDKIOIN-BQBZGAKWSA-N 0 1 213.212 -0.045 10 0 BBAEMN CNC(=O)N1CCN(CC2(O)CCC2)CC1 ZINC000336415212 173284974 /nfs/dbraw/zinc/28/49/74/173284974.db2.gz CKDIFVNMNCGNAM-UHFFFAOYSA-N 0 1 227.308 -0.142 10 0 BBAEMN Cc1cc(NC(=O)[C@H]2C[C@H](F)CN2)nn1C ZINC000336488946 487547975 /nfs/dbraw/zinc/54/79/75/487547975.db2.gz BQWQMLRAAPZVSD-JGVFFNPUSA-N 0 1 226.255 0.367 10 0 BBAEMN Cc1nc(CSC[C@@H](O)CO)n[nH]1 ZINC000336642484 386080294 /nfs/dbraw/zinc/08/02/94/386080294.db2.gz AHANMMJPPXHDLK-LURJTMIESA-N 0 1 203.267 -0.300 10 0 BBAEMN Cc1nc(CSC[C@H](O)CO)n[nH]1 ZINC000336642485 386080783 /nfs/dbraw/zinc/08/07/83/386080783.db2.gz AHANMMJPPXHDLK-ZCFIWIBFSA-N 0 1 203.267 -0.300 10 0 BBAEMN Cc1nc(CN2CCO[C@@H](CO)C2)n[nH]1 ZINC000336709714 385794149 /nfs/dbraw/zinc/79/41/49/385794149.db2.gz SSHNJDKKMRVSAM-MRVPVSSYSA-N 0 1 212.253 -0.694 10 0 BBAEMN Cc1nc(CN2CCO[C@H](CO)C2)n[nH]1 ZINC000336709717 385795079 /nfs/dbraw/zinc/79/50/79/385795079.db2.gz SSHNJDKKMRVSAM-QMMMGPOBSA-N 0 1 212.253 -0.694 10 0 BBAEMN COCC[N@H+]1CCN(C(=O)C(=O)[O-])C[C@H]1C ZINC000336743240 174309089 /nfs/dbraw/zinc/30/90/89/174309089.db2.gz OVRGILOBYUAUGK-MRVPVSSYSA-N 0 1 230.264 -0.750 10 0 BBAEMN COCC[N@@H+]1CCN(C(=O)C(=O)[O-])C[C@H]1C ZINC000336743240 174309086 /nfs/dbraw/zinc/30/90/86/174309086.db2.gz OVRGILOBYUAUGK-MRVPVSSYSA-N 0 1 230.264 -0.750 10 0 BBAEMN COCC[N@H+]1CCN(C(=O)C(=O)[O-])C[C@@H]1C ZINC000336743241 174308882 /nfs/dbraw/zinc/30/88/82/174308882.db2.gz OVRGILOBYUAUGK-QMMMGPOBSA-N 0 1 230.264 -0.750 10 0 BBAEMN COCC[N@@H+]1CCN(C(=O)C(=O)[O-])C[C@@H]1C ZINC000336743241 174308880 /nfs/dbraw/zinc/30/88/80/174308880.db2.gz OVRGILOBYUAUGK-QMMMGPOBSA-N 0 1 230.264 -0.750 10 0 BBAEMN C[C@@H](O)[C@H](C)N=c1ccc(C(N)=O)n[nH]1 ZINC000336763607 635284441 /nfs/dbraw/zinc/28/44/41/635284441.db2.gz OZVFDJIZWDLRLZ-NTSWFWBYSA-N 0 1 210.237 -0.821 10 0 BBAEMN C[C@@H](O)[C@@H](C)N=c1ccc(C(N)=O)n[nH]1 ZINC000336763613 635285054 /nfs/dbraw/zinc/28/50/54/635285054.db2.gz OZVFDJIZWDLRLZ-PHDIDXHHSA-N 0 1 210.237 -0.821 10 0 BBAEMN C[C@H](O)[C@H](C)N=c1ccc(C(N)=O)n[nH]1 ZINC000336763615 635285956 /nfs/dbraw/zinc/28/59/56/635285956.db2.gz OZVFDJIZWDLRLZ-WDSKDSINSA-N 0 1 210.237 -0.821 10 0 BBAEMN C[C@](O)(CN1C[C@@H](O)C[C@@H]1CO)C(F)(F)F ZINC000337201890 386651617 /nfs/dbraw/zinc/65/16/17/386651617.db2.gz GLIBQGIKKDGFAX-CSMHCCOUSA-N 0 1 243.225 -0.273 10 0 BBAEMN C[C@](O)(CN1C[C@H](O)C[C@@H]1CO)C(F)(F)F ZINC000337202075 386652022 /nfs/dbraw/zinc/65/20/22/386652022.db2.gz GLIBQGIKKDGFAX-PRJMDXOYSA-N 0 1 243.225 -0.273 10 0 BBAEMN CO[C@H]1C[C@@H](CN(C)S(C)(=O)=O)N(C)C1 ZINC000343205569 386282945 /nfs/dbraw/zinc/28/29/45/386282945.db2.gz PLNPOPLRHGVVFD-IUCAKERBSA-N 0 1 236.337 -0.403 10 0 BBAEMN CCNC(=O)c1ccc(=N[C@H](C)[C@@H](C)O)[nH]n1 ZINC000343795791 636774976 /nfs/dbraw/zinc/77/49/76/636774976.db2.gz RLRZNKPTRLJTOQ-HTQZYQBOSA-N 0 1 238.291 -0.171 10 0 BBAEMN CCNC(=O)c1ccc(=N[C@@H](C)[C@@H](C)O)[nH]n1 ZINC000343795793 636776521 /nfs/dbraw/zinc/77/65/21/636776521.db2.gz RLRZNKPTRLJTOQ-JGVFFNPUSA-N 0 1 238.291 -0.171 10 0 BBAEMN CCNC(=O)c1ccc(=N[C@H](C)[C@H](C)O)[nH]n1 ZINC000343795795 636775612 /nfs/dbraw/zinc/77/56/12/636775612.db2.gz RLRZNKPTRLJTOQ-SFYZADRCSA-N 0 1 238.291 -0.171 10 0 BBAEMN CCNC(=O)c1ccc(=N[C@@H](C)[C@H](C)O)[nH]n1 ZINC000343795796 636775031 /nfs/dbraw/zinc/77/50/31/636775031.db2.gz RLRZNKPTRLJTOQ-YUMQZZPRSA-N 0 1 238.291 -0.171 10 0 BBAEMN CCN(C)C(=O)CN1C[C@H](OC)C[C@@H]1CO ZINC000344910734 385316504 /nfs/dbraw/zinc/31/65/04/385316504.db2.gz SLPBZJLCDVQBLA-NXEZZACHSA-N 0 1 230.308 -0.454 10 0 BBAEMN CCN(C)C(=O)CN1C[C@H](OC)C[C@H]1CO ZINC000344910735 385316683 /nfs/dbraw/zinc/31/66/83/385316683.db2.gz SLPBZJLCDVQBLA-VHSXEESVSA-N 0 1 230.308 -0.454 10 0 BBAEMN CCN(C)C(=O)CN1C[C@@H](OC)C[C@@H]1CO ZINC000344910738 385317208 /nfs/dbraw/zinc/31/72/08/385317208.db2.gz SLPBZJLCDVQBLA-ZJUUUORDSA-N 0 1 230.308 -0.454 10 0 BBAEMN CO[C@H]1C[C@@H](CO)N(C(=O)Cc2ccn[nH]2)C1 ZINC000345465741 538107674 /nfs/dbraw/zinc/10/76/74/538107674.db2.gz GPPHDWAVGXEZNT-UWVGGRQHSA-N 0 1 239.275 -0.440 10 0 BBAEMN CO[C@H]1C[C@H](CO)N(C(=O)c2cc(C)[nH]n2)C1 ZINC000345501316 354681394 /nfs/dbraw/zinc/68/13/94/354681394.db2.gz DFDQTQCWDVRMSM-BDAKNGLRSA-N 0 1 239.275 -0.060 10 0 BBAEMN CO[C@H]1C[C@@H](CO)N(C(=O)c2cc(C)[nH]n2)C1 ZINC000345501320 354681413 /nfs/dbraw/zinc/68/14/13/354681413.db2.gz DFDQTQCWDVRMSM-IUCAKERBSA-N 0 1 239.275 -0.060 10 0 BBAEMN CO[C@@H]1C[C@H](CO)N(C(=O)c2cc(C)[nH]n2)C1 ZINC000345501322 354681404 /nfs/dbraw/zinc/68/14/04/354681404.db2.gz DFDQTQCWDVRMSM-RKDXNWHRSA-N 0 1 239.275 -0.060 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(C(=O)c2cnc(C)[nH]2)C1 ZINC000345502819 355534657 /nfs/dbraw/zinc/53/46/57/355534657.db2.gz HNCHLJBIJUGAAP-DTWKUNHWSA-N 0 1 239.275 -0.060 10 0 BBAEMN CO[C@@H]1C[C@H](CO)N(C(=O)c2ccn[nH]2)C1 ZINC000345535958 398194329 /nfs/dbraw/zinc/19/43/29/398194329.db2.gz HQHCCLIIOQJUAT-HTQZYQBOSA-N 0 1 225.248 -0.369 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccn[nH]2)C1 ZINC000345535960 385114445 /nfs/dbraw/zinc/11/44/45/385114445.db2.gz HQHCCLIIOQJUAT-JGVFFNPUSA-N 0 1 225.248 -0.369 10 0 BBAEMN CO[C@H]1C[C@H](CO)N(C(=O)c2ccn[nH]2)C1 ZINC000345535962 398194006 /nfs/dbraw/zinc/19/40/06/398194006.db2.gz HQHCCLIIOQJUAT-SFYZADRCSA-N 0 1 225.248 -0.369 10 0 BBAEMN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccn[nH]2)C1 ZINC000345535965 398194058 /nfs/dbraw/zinc/19/40/58/398194058.db2.gz HQHCCLIIOQJUAT-YUMQZZPRSA-N 0 1 225.248 -0.369 10 0 BBAEMN COC[C@H](O)CN1C[C@@H](F)C[C@@H]1CO ZINC000346378934 354904568 /nfs/dbraw/zinc/90/45/68/354904568.db2.gz SNDCXDODWRQICB-DJLDLDEBSA-N 0 1 207.245 -0.602 10 0 BBAEMN COC[C@H](O)CN1C[C@H](F)C[C@H]1CO ZINC000346378943 354905250 /nfs/dbraw/zinc/90/52/50/354905250.db2.gz SNDCXDODWRQICB-HRDYMLBCSA-N 0 1 207.245 -0.602 10 0 BBAEMN COC[C@H](O)CN1C[C@H](F)C[C@@H]1CO ZINC000346378946 354905121 /nfs/dbraw/zinc/90/51/21/354905121.db2.gz SNDCXDODWRQICB-IWSPIJDZSA-N 0 1 207.245 -0.602 10 0 BBAEMN COC[C@H](O)CN1C[C@@H](F)C[C@H]1CO ZINC000346378947 357035849 /nfs/dbraw/zinc/03/58/49/357035849.db2.gz SNDCXDODWRQICB-XHNCKOQMSA-N 0 1 207.245 -0.602 10 0 BBAEMN Cc1oncc1CN1CCC[C@](O)(C(N)=O)C1 ZINC000346592489 354986703 /nfs/dbraw/zinc/98/67/03/354986703.db2.gz RJKIXUHGSJHYNM-LLVKDONJSA-N 0 1 239.275 -0.205 10 0 BBAEMN Cc1oncc1CN1CCC[C@@](O)(C(N)=O)C1 ZINC000346592490 354986997 /nfs/dbraw/zinc/98/69/97/354986997.db2.gz RJKIXUHGSJHYNM-NSHDSACASA-N 0 1 239.275 -0.205 10 0 BBAEMN C[C@H](CO)N(C)C(=O)[C@@H]1CCc2nn[nH]c2C1 ZINC000346921048 357172552 /nfs/dbraw/zinc/17/25/52/357172552.db2.gz MCLWATSOOAMXGU-HTQZYQBOSA-N 0 1 238.291 -0.251 10 0 BBAEMN C[C@H](CO)N(C)C(=O)[C@@H]1CCc2[nH]nnc2C1 ZINC000346921048 357172548 /nfs/dbraw/zinc/17/25/48/357172548.db2.gz MCLWATSOOAMXGU-HTQZYQBOSA-N 0 1 238.291 -0.251 10 0 BBAEMN C[C@@H](CO)N(C)C(=O)[C@@H]1CCc2nn[nH]c2C1 ZINC000346921049 357172886 /nfs/dbraw/zinc/17/28/86/357172886.db2.gz MCLWATSOOAMXGU-JGVFFNPUSA-N 0 1 238.291 -0.251 10 0 BBAEMN C[C@@H](CO)N(C)C(=O)[C@@H]1CCc2[nH]nnc2C1 ZINC000346921049 357172880 /nfs/dbraw/zinc/17/28/80/357172880.db2.gz MCLWATSOOAMXGU-JGVFFNPUSA-N 0 1 238.291 -0.251 10 0 BBAEMN C[C@H](CO)N(C)C(=O)[C@H]1CCc2nn[nH]c2C1 ZINC000346921052 357172908 /nfs/dbraw/zinc/17/29/08/357172908.db2.gz MCLWATSOOAMXGU-SFYZADRCSA-N 0 1 238.291 -0.251 10 0 BBAEMN C[C@H](CO)N(C)C(=O)[C@H]1CCc2[nH]nnc2C1 ZINC000346921052 357172904 /nfs/dbraw/zinc/17/29/04/357172904.db2.gz MCLWATSOOAMXGU-SFYZADRCSA-N 0 1 238.291 -0.251 10 0 BBAEMN C[C@@H](CO)N(C)C(=O)[C@H]1CCc2nn[nH]c2C1 ZINC000346921054 357172658 /nfs/dbraw/zinc/17/26/58/357172658.db2.gz MCLWATSOOAMXGU-YUMQZZPRSA-N 0 1 238.291 -0.251 10 0 BBAEMN C[C@@H](CO)N(C)C(=O)[C@H]1CCc2[nH]nnc2C1 ZINC000346921054 357172652 /nfs/dbraw/zinc/17/26/52/357172652.db2.gz MCLWATSOOAMXGU-YUMQZZPRSA-N 0 1 238.291 -0.251 10 0 BBAEMN C[C@H](N[C@@H]1CCCC[C@H]1S(C)(=O)=O)C(N)=O ZINC000348153766 136040376 /nfs/dbraw/zinc/04/03/76/136040376.db2.gz UGMZMEBGSHUQAU-DJLDLDEBSA-N 0 1 248.348 -0.194 10 0 BBAEMN CS(=O)(=O)[C@@H]1CCCC[C@H]1NCC(N)=O ZINC000348206386 388526650 /nfs/dbraw/zinc/52/66/50/388526650.db2.gz BEXQNZNKJVATQI-HTQZYQBOSA-N 0 1 234.321 -0.583 10 0 BBAEMN Cc1nn(C)cc1CN1C[C@H](O)C[C@@H]1CO ZINC000350261044 136357604 /nfs/dbraw/zinc/35/76/04/136357604.db2.gz FDRUXNBVVNJKPB-GHMZBOCLSA-N 0 1 225.292 -0.344 10 0 BBAEMN Cc1nn(C)cc1CN1C[C@@H](O)C[C@@H]1CO ZINC000350261048 136357228 /nfs/dbraw/zinc/35/72/28/136357228.db2.gz FDRUXNBVVNJKPB-MNOVXSKESA-N 0 1 225.292 -0.344 10 0 BBAEMN CCNC(=O)CN(C)[C@@H]1CCC[C@@H]1O ZINC000352660286 170055643 /nfs/dbraw/zinc/05/56/43/170055643.db2.gz RMYFZMZTXKYZTN-BDAKNGLRSA-N 0 1 200.282 -0.032 10 0 BBAEMN CCNC(=O)CN(C)[C@H]1CCC[C@H]1O ZINC000352660287 170055461 /nfs/dbraw/zinc/05/54/61/170055461.db2.gz RMYFZMZTXKYZTN-DTWKUNHWSA-N 0 1 200.282 -0.032 10 0 BBAEMN CCNC(=O)CN(C)[C@H]1CCC[C@@H]1O ZINC000352660288 170055369 /nfs/dbraw/zinc/05/53/69/170055369.db2.gz RMYFZMZTXKYZTN-IUCAKERBSA-N 0 1 200.282 -0.032 10 0 BBAEMN COCCCNC(=O)CN(C)[C@@H]1CCC[C@@H]1O ZINC000352667990 174238723 /nfs/dbraw/zinc/23/87/23/174238723.db2.gz ORKFEFWCOZJQEX-MNOVXSKESA-N 0 1 244.335 -0.016 10 0 BBAEMN COCCCNC(=O)CN(C)[C@H]1CCC[C@@H]1O ZINC000352667991 174238413 /nfs/dbraw/zinc/23/84/13/174238413.db2.gz ORKFEFWCOZJQEX-QWRGUYRKSA-N 0 1 244.335 -0.016 10 0 BBAEMN COCCCNC(=O)CN(C)[C@H]1CCC[C@H]1O ZINC000352667992 174239122 /nfs/dbraw/zinc/23/91/22/174239122.db2.gz ORKFEFWCOZJQEX-WDEREUQCSA-N 0 1 244.335 -0.016 10 0 BBAEMN CN(CC(=O)N1CCOCC1)[C@@H]1CCC[C@@H]1O ZINC000352701926 387442286 /nfs/dbraw/zinc/44/22/86/387442286.db2.gz WOLUBGPBMCHYSH-MNOVXSKESA-N 0 1 242.319 -0.310 10 0 BBAEMN CN(CC(=O)N1CCOCC1)[C@H]1CCC[C@@H]1O ZINC000352701927 387442019 /nfs/dbraw/zinc/44/20/19/387442019.db2.gz WOLUBGPBMCHYSH-QWRGUYRKSA-N 0 1 242.319 -0.310 10 0 BBAEMN CN(CC(=O)N1CCOCC1)[C@H]1CCC[C@H]1O ZINC000352701928 387441448 /nfs/dbraw/zinc/44/14/48/387441448.db2.gz WOLUBGPBMCHYSH-WDEREUQCSA-N 0 1 242.319 -0.310 10 0 BBAEMN C[C@H](C(=O)NC1CC1)N1C[C@@H](O)C[C@@H]1CO ZINC000355172150 387491436 /nfs/dbraw/zinc/49/14/36/387491436.db2.gz BKIPSJQDEQMLNM-QNSHHTMESA-N 0 1 228.292 -0.919 10 0 BBAEMN C[C@H](C(=O)NC1CC1)N1C[C@H](O)C[C@@H]1CO ZINC000355172152 387492097 /nfs/dbraw/zinc/49/20/97/387492097.db2.gz BKIPSJQDEQMLNM-SZEHBUNVSA-N 0 1 228.292 -0.919 10 0 BBAEMN CO[C@]1(C(=O)N2CC(N(C)C)C2)CCOC1 ZINC000356401680 643449453 /nfs/dbraw/zinc/44/94/53/643449453.db2.gz XAFHAUGLUHDSJZ-LLVKDONJSA-N 0 1 228.292 -0.436 10 0 BBAEMN CO[C@@]1(C(=O)N2CC(N(C)C)C2)CCOC1 ZINC000356401681 643449932 /nfs/dbraw/zinc/44/99/32/643449932.db2.gz XAFHAUGLUHDSJZ-NSHDSACASA-N 0 1 228.292 -0.436 10 0 BBAEMN CN1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1CO ZINC000359543729 173025270 /nfs/dbraw/zinc/02/52/70/173025270.db2.gz NTFDQFYCNLYLCY-KXUCPTDWSA-N 0 1 228.292 -0.965 10 0 BBAEMN CN1CCC[C@@H]1C(=O)N1C[C@H](O)C[C@@H]1CO ZINC000359543732 173024734 /nfs/dbraw/zinc/02/47/34/173024734.db2.gz NTFDQFYCNLYLCY-OPRDCNLKSA-N 0 1 228.292 -0.965 10 0 BBAEMN CNC(=O)NC(=O)CCN1C[C@@H](F)C[C@H]1CO ZINC000366680632 173286602 /nfs/dbraw/zinc/28/66/02/173286602.db2.gz PTACIELMNITJBG-YUMQZZPRSA-N 0 1 247.270 -0.763 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(CC(=O)NC(C)(C)C)C1 ZINC000367477629 384926213 /nfs/dbraw/zinc/92/62/13/384926213.db2.gz RIUYDWXKIAZAJH-VHSXEESVSA-N 0 1 244.335 -0.017 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(CC(=O)N2CCCC2)C1 ZINC000367478225 384926898 /nfs/dbraw/zinc/92/68/98/384926898.db2.gz ZZUNTFFFQNOOHJ-WDEREUQCSA-N 0 1 242.319 -0.310 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(CC(=O)NC(C)C)C1 ZINC000375400527 384788487 /nfs/dbraw/zinc/78/84/87/384788487.db2.gz FUESCBZRRGWHKP-VHSXEESVSA-N 0 1 230.308 -0.407 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(CC(=O)N(C)C2CC2)C1 ZINC000375407964 384787621 /nfs/dbraw/zinc/78/76/21/384787621.db2.gz ZNKIDDPQBUYTNO-WDEREUQCSA-N 0 1 242.319 -0.311 10 0 BBAEMN CCNC(=O)CN1C[C@H](OC)C[C@H]1CO ZINC000375419827 170060750 /nfs/dbraw/zinc/06/07/50/170060750.db2.gz MNMHJHAIDQZSRL-DTWKUNHWSA-N 0 1 216.281 -0.796 10 0 BBAEMN CSC[C@@H](O)CN1CCCNC(=O)[C@H]1C ZINC000375505127 388879036 /nfs/dbraw/zinc/87/90/36/388879036.db2.gz GMLCNOKKVFQTCD-BDAKNGLRSA-N 0 1 232.349 -0.079 10 0 BBAEMN CSC[C@H](O)CN1CCCNC(=O)[C@H]1C ZINC000375505133 388879288 /nfs/dbraw/zinc/87/92/88/388879288.db2.gz GMLCNOKKVFQTCD-RKDXNWHRSA-N 0 1 232.349 -0.079 10 0 BBAEMN NC(=O)[C@@]1(O)CCCN(Cc2cccnc2)C1 ZINC000375528279 181275824 /nfs/dbraw/zinc/27/58/24/181275824.db2.gz KTZUYWNNEWXTDC-GFCCVEGCSA-N 0 1 235.287 -0.106 10 0 BBAEMN NC(=O)[C@]1(O)CCCN(Cc2cccnc2)C1 ZINC000375528280 181284768 /nfs/dbraw/zinc/28/47/68/181284768.db2.gz KTZUYWNNEWXTDC-LBPRGKRZSA-N 0 1 235.287 -0.106 10 0 BBAEMN C[C@H]1OCC[C@H]1NCC(=O)Nc1ccon1 ZINC000378673122 388482985 /nfs/dbraw/zinc/48/29/85/388482985.db2.gz MBWXYMWYUKHRKD-HTQZYQBOSA-N 0 1 225.248 -0.198 10 0 BBAEMN CSC[C@H](O)CN(C)[C@H](C)C(N)=O ZINC000379371467 711800753 /nfs/dbraw/zinc/80/07/53/711800753.db2.gz IARLNJCBAFLQNX-RNFRBKRXSA-N 0 1 206.311 -0.484 10 0 BBAEMN CSC[C@@H](O)CN(C)[C@H](C)C(N)=O ZINC000379371468 711800723 /nfs/dbraw/zinc/80/07/23/711800723.db2.gz IARLNJCBAFLQNX-RQJHMYQMSA-N 0 1 206.311 -0.484 10 0 BBAEMN Cc1cc(CN2CCC[C@](O)(C(N)=O)C2)on1 ZINC000379747860 361458399 /nfs/dbraw/zinc/45/83/99/361458399.db2.gz ASEHYFCXRWCFQL-LLVKDONJSA-N 0 1 239.275 -0.205 10 0 BBAEMN Cc1cc(CN2CCC[C@@](O)(C(N)=O)C2)on1 ZINC000379747866 361458454 /nfs/dbraw/zinc/45/84/54/361458454.db2.gz ASEHYFCXRWCFQL-NSHDSACASA-N 0 1 239.275 -0.205 10 0 BBAEMN CC(C)(C)c1ncn(C[C@H](N)C(N)=O)n1 ZINC000379863149 631249576 /nfs/dbraw/zinc/24/95/76/631249576.db2.gz MXZVEZZGFCZOPU-LURJTMIESA-N 0 1 211.269 -0.612 10 0 BBAEMN CC(C)(C)c1ncn(C[C@@H](N)C(N)=O)n1 ZINC000379863154 631249300 /nfs/dbraw/zinc/24/93/00/631249300.db2.gz MXZVEZZGFCZOPU-ZCFIWIBFSA-N 0 1 211.269 -0.612 10 0 BBAEMN NC(=O)c1cnccc1N[C@@H]1C[C@H]1CO ZINC000380024013 365812528 /nfs/dbraw/zinc/81/25/28/365812528.db2.gz XRLLDSFRNIKDEE-IMTBSYHQSA-N 0 1 207.233 -0.605 10 0 BBAEMN C[C@@H]1OCC[C@@H]1NS(=O)(=O)c1ncc[nH]1 ZINC000380130432 351364590 /nfs/dbraw/zinc/36/45/90/351364590.db2.gz SRNICTWSAZKKFW-BQBZGAKWSA-N 0 1 231.277 -0.135 10 0 BBAEMN C[C@@H]1OCC[C@H]1NS(=O)(=O)c1ncc[nH]1 ZINC000380130446 351364628 /nfs/dbraw/zinc/36/46/28/351364628.db2.gz SRNICTWSAZKKFW-NKWVEPMBSA-N 0 1 231.277 -0.135 10 0 BBAEMN C[C@H]1OCC[C@@H]1NS(=O)(=O)c1ncc[nH]1 ZINC000380130461 351363997 /nfs/dbraw/zinc/36/39/97/351363997.db2.gz SRNICTWSAZKKFW-RQJHMYQMSA-N 0 1 231.277 -0.135 10 0 BBAEMN CC[N@H+]1C[C@@H](C)[C@H](N=c2nn[n-]n2C)C1 ZINC000380305072 538988430 /nfs/dbraw/zinc/98/84/30/538988430.db2.gz FJTCXUBBUVSSQP-HTQZYQBOSA-N 0 1 210.285 -0.616 10 0 BBAEMN CC[N@H+]1C[C@H](C)[C@H](N=c2nn[n-]n2C)C1 ZINC000380305088 538988753 /nfs/dbraw/zinc/98/87/53/538988753.db2.gz FJTCXUBBUVSSQP-JGVFFNPUSA-N 0 1 210.285 -0.616 10 0 BBAEMN CC[N@H+]1C[C@@H](C)[C@@H](N=c2nn[n-]n2C)C1 ZINC000380305092 538988341 /nfs/dbraw/zinc/98/83/41/538988341.db2.gz FJTCXUBBUVSSQP-SFYZADRCSA-N 0 1 210.285 -0.616 10 0 BBAEMN CC[N@@H+]1C[C@H](N=c2nn[n-]n2C)[C@@H](C)C1 ZINC000380305104 538988767 /nfs/dbraw/zinc/98/87/67/538988767.db2.gz FJTCXUBBUVSSQP-YUMQZZPRSA-N 0 1 210.285 -0.616 10 0 BBAEMN COC[C@@H](C)NCC(=O)Nc1ccon1 ZINC000380361167 398195999 /nfs/dbraw/zinc/19/59/99/398195999.db2.gz YNUQDWFHSROQTD-SSDOTTSWSA-N 0 1 213.237 -0.341 10 0 BBAEMN COC[C@H](C)NCC(=O)Nc1ccon1 ZINC000380361168 398196362 /nfs/dbraw/zinc/19/63/62/398196362.db2.gz YNUQDWFHSROQTD-ZETCQYMHSA-N 0 1 213.237 -0.341 10 0 BBAEMN NC(=O)[C@]1(O)CCCN(Cc2cn[nH]c2)C1 ZINC000380969861 538993723 /nfs/dbraw/zinc/99/37/23/538993723.db2.gz FGOBUYOTHVWXFA-JTQLQIEISA-N 0 1 224.264 -0.778 10 0 BBAEMN NC(=O)[C@@]1(O)CCCN(Cc2cn[nH]c2)C1 ZINC000380969864 538994263 /nfs/dbraw/zinc/99/42/63/538994263.db2.gz FGOBUYOTHVWXFA-SNVBAGLBSA-N 0 1 224.264 -0.778 10 0 BBAEMN CC(C)[N@H+]1C[C@@H](C)[C@@H](N=c2nn[n-]n2C)C1 ZINC000381033358 367337804 /nfs/dbraw/zinc/33/78/04/367337804.db2.gz CCDCIKHHKJUHGW-BDAKNGLRSA-N 0 1 224.312 -0.227 10 0 BBAEMN CC(C)[N@H+]1C[C@H](C)[C@H](N=c2nn[n-]n2C)C1 ZINC000381033366 367337855 /nfs/dbraw/zinc/33/78/55/367337855.db2.gz CCDCIKHHKJUHGW-DTWKUNHWSA-N 0 1 224.312 -0.227 10 0 BBAEMN CC(C)[N@@H+]1C[C@H](N=c2nn[n-]n2C)[C@@H](C)C1 ZINC000381033381 343776163 /nfs/dbraw/zinc/77/61/63/343776163.db2.gz CCDCIKHHKJUHGW-IUCAKERBSA-N 0 1 224.312 -0.227 10 0 BBAEMN CC(C)[N@H+]1C[C@@H](C)[C@H](N=c2nn[n-]n2C)C1 ZINC000381033414 367337671 /nfs/dbraw/zinc/33/76/71/367337671.db2.gz CCDCIKHHKJUHGW-RKDXNWHRSA-N 0 1 224.312 -0.227 10 0 BBAEMN O=S(=O)(c1ncc[nH]1)N1CC[C@H](CCO)C1 ZINC000381085010 373849196 /nfs/dbraw/zinc/84/91/96/373849196.db2.gz SOOKFRUZGQHKTE-MRVPVSSYSA-N 0 1 245.304 -0.197 10 0 BBAEMN O=S(=O)(c1ncc[nH]1)N1CC[C@@H](CCO)C1 ZINC000381085012 373848528 /nfs/dbraw/zinc/84/85/28/373848528.db2.gz SOOKFRUZGQHKTE-QMMMGPOBSA-N 0 1 245.304 -0.197 10 0 BBAEMN COC[C@H](N)C(=O)Nc1ccc[nH]c1=O ZINC000381204806 398234770 /nfs/dbraw/zinc/23/47/70/398234770.db2.gz GAAORKTVACNQQG-LURJTMIESA-N 0 1 211.221 -0.301 10 0 BBAEMN COC[C@@H](N)C(=O)Nc1ccc[nH]c1=O ZINC000381204809 398253209 /nfs/dbraw/zinc/25/32/09/398253209.db2.gz GAAORKTVACNQQG-ZCFIWIBFSA-N 0 1 211.221 -0.301 10 0 BBAEMN COC[C@@H](N)C(=O)Nc1ccc(N)nc1 ZINC000381273471 411865407 /nfs/dbraw/zinc/86/54/07/411865407.db2.gz WFRAFEOWAWKYLI-SSDOTTSWSA-N 0 1 210.237 -0.424 10 0 BBAEMN COC[C@H](N)C(=O)Nc1ccc(N)nc1 ZINC000381273472 410185081 /nfs/dbraw/zinc/18/50/81/410185081.db2.gz WFRAFEOWAWKYLI-ZETCQYMHSA-N 0 1 210.237 -0.424 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(C[C@H](O)C(F)(F)F)C1 ZINC000381280491 345227473 /nfs/dbraw/zinc/22/74/73/345227473.db2.gz YAEFONOBKIBSDO-RNJXMRFFSA-N 0 1 243.225 -0.009 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(C[C@@H](O)C(F)(F)F)C1 ZINC000381280492 345227121 /nfs/dbraw/zinc/22/71/21/345227121.db2.gz YAEFONOBKIBSDO-XLPZGREQSA-N 0 1 243.225 -0.009 10 0 BBAEMN [NH3+]C[C@@H]1CCC[C@H]1C(=O)Nc1nn[n-]n1 ZINC000381317924 398252957 /nfs/dbraw/zinc/25/29/57/398252957.db2.gz UPFRXPALGRWVGY-NTSWFWBYSA-N 0 1 210.241 -0.487 10 0 BBAEMN [NH3+]C[C@@H]1CCC[C@H]1C(=O)Nc1nnn[n-]1 ZINC000381317924 398252954 /nfs/dbraw/zinc/25/29/54/398252954.db2.gz UPFRXPALGRWVGY-NTSWFWBYSA-N 0 1 210.241 -0.487 10 0 BBAEMN [NH3+]C[C@H]1CCC[C@@H]1C(=O)Nc1nn[n-]n1 ZINC000381317928 398253022 /nfs/dbraw/zinc/25/30/22/398253022.db2.gz UPFRXPALGRWVGY-RITPCOANSA-N 0 1 210.241 -0.487 10 0 BBAEMN [NH3+]C[C@H]1CCC[C@@H]1C(=O)Nc1nnn[n-]1 ZINC000381317928 398253020 /nfs/dbraw/zinc/25/30/20/398253020.db2.gz UPFRXPALGRWVGY-RITPCOANSA-N 0 1 210.241 -0.487 10 0 BBAEMN [NH3+]C[C@@H]1CCC[C@@H]1C(=O)Nc1nn[n-]n1 ZINC000381317933 398253048 /nfs/dbraw/zinc/25/30/48/398253048.db2.gz UPFRXPALGRWVGY-WDSKDSINSA-N 0 1 210.241 -0.487 10 0 BBAEMN [NH3+]C[C@@H]1CCC[C@@H]1C(=O)Nc1nnn[n-]1 ZINC000381317933 398253046 /nfs/dbraw/zinc/25/30/46/398253046.db2.gz UPFRXPALGRWVGY-WDSKDSINSA-N 0 1 210.241 -0.487 10 0 BBAEMN COC[C@@H](C)NCC(=O)Nc1cc(C)on1 ZINC000381458401 411627926 /nfs/dbraw/zinc/62/79/26/411627926.db2.gz KDTLMUSOESBYBT-SSDOTTSWSA-N 0 1 227.264 0.546 10 0 BBAEMN COC[C@H](C)NCC(=O)Nc1cc(C)on1 ZINC000381458408 411648146 /nfs/dbraw/zinc/64/81/46/411648146.db2.gz KDTLMUSOESBYBT-ZETCQYMHSA-N 0 1 227.264 0.546 10 0 BBAEMN CCc1nn(C)cc1CN[C@@H]1CCNC1=O ZINC000381480662 539001696 /nfs/dbraw/zinc/00/16/96/539001696.db2.gz SNLBRMUSBHPZKX-SNVBAGLBSA-N 0 1 222.292 -0.039 10 0 BBAEMN Cn1nnnc1CN[C@@H]1CCC[C@]1(C)CO ZINC000381485713 374124708 /nfs/dbraw/zinc/12/47/08/374124708.db2.gz IFXCKODHEDSQHE-PSASIEDQSA-N 0 1 225.296 -0.149 10 0 BBAEMN Cn1nnnc1CN[C@@H]1CCC[C@@]1(C)CO ZINC000381485714 374125230 /nfs/dbraw/zinc/12/52/30/374125230.db2.gz IFXCKODHEDSQHE-SCZZXKLOSA-N 0 1 225.296 -0.149 10 0 BBAEMN Cn1nnnc1CN[C@H]1CCC[C@]1(C)CO ZINC000381485715 374124544 /nfs/dbraw/zinc/12/45/44/374124544.db2.gz IFXCKODHEDSQHE-WCBMZHEXSA-N 0 1 225.296 -0.149 10 0 BBAEMN Cn1nnnc1CN[C@H]1CCC[C@@]1(C)CO ZINC000381485716 374124995 /nfs/dbraw/zinc/12/49/95/374124995.db2.gz IFXCKODHEDSQHE-WPRPVWTQSA-N 0 1 225.296 -0.149 10 0 BBAEMN CCCN(CC(=O)[O-])C(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000383080588 397927958 /nfs/dbraw/zinc/92/79/58/397927958.db2.gz TXWKWPYAQJAXDB-SCZZXKLOSA-N 0 1 244.291 -0.314 10 0 BBAEMN CO[C@H]1C[C@@H](CO)N(CC(=O)N2CCCC2)C1 ZINC000383753284 367651753 /nfs/dbraw/zinc/65/17/53/367651753.db2.gz ZZUNTFFFQNOOHJ-QWRGUYRKSA-N 0 1 242.319 -0.310 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C ZINC000384615919 398259291 /nfs/dbraw/zinc/25/92/91/398259291.db2.gz PKPYFKKFFWKSJA-LURQLKTLSA-N 0 1 216.281 -0.358 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1C[C@@H](C)O[C@H]1C ZINC000384615921 398259395 /nfs/dbraw/zinc/25/93/95/398259395.db2.gz PKPYFKKFFWKSJA-RYPBNFRJSA-N 0 1 216.281 -0.358 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1C[C@H](C)O[C@@H]1C ZINC000384615923 398099546 /nfs/dbraw/zinc/09/95/46/398099546.db2.gz PKPYFKKFFWKSJA-UYXSQOIJSA-N 0 1 216.281 -0.358 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1C[C@H](C)O[C@H]1C ZINC000384615924 398099817 /nfs/dbraw/zinc/09/98/17/398099817.db2.gz PKPYFKKFFWKSJA-XSPKLOCKSA-N 0 1 216.281 -0.358 10 0 BBAEMN C[C@H]1[C@H](O)CCCN1S(=O)(=O)c1ncc[nH]1 ZINC000384717562 343960492 /nfs/dbraw/zinc/96/04/92/343960492.db2.gz GFMWPGVNGLJEIP-JGVFFNPUSA-N 0 1 245.304 -0.056 10 0 BBAEMN C[C@@H]1[C@@H](O)CCCN1S(=O)(=O)c1ncc[nH]1 ZINC000384717563 343960568 /nfs/dbraw/zinc/96/05/68/343960568.db2.gz GFMWPGVNGLJEIP-SFYZADRCSA-N 0 1 245.304 -0.056 10 0 BBAEMN C[C@H]1[C@@H](O)CCCN1S(=O)(=O)c1ncc[nH]1 ZINC000384717564 343960553 /nfs/dbraw/zinc/96/05/53/343960553.db2.gz GFMWPGVNGLJEIP-YUMQZZPRSA-N 0 1 245.304 -0.056 10 0 BBAEMN CCNC(=O)NC(=O)CN1CCC[C@H](O)[C@H]1C ZINC000384853041 367745053 /nfs/dbraw/zinc/74/50/53/367745053.db2.gz BZAZHJBPHQKVDV-BDAKNGLRSA-N 0 1 243.307 -0.323 10 0 BBAEMN CCNC(=O)NC(=O)CN1CCC[C@@H](O)[C@@H]1C ZINC000384853044 367744830 /nfs/dbraw/zinc/74/48/30/367744830.db2.gz BZAZHJBPHQKVDV-DTWKUNHWSA-N 0 1 243.307 -0.323 10 0 BBAEMN CCNC(=O)NC(=O)CN1CCC[C@H](O)[C@@H]1C ZINC000384853050 367744419 /nfs/dbraw/zinc/74/44/19/367744419.db2.gz BZAZHJBPHQKVDV-IUCAKERBSA-N 0 1 243.307 -0.323 10 0 BBAEMN COCCCNC(=O)CN1CCC[C@H](O)[C@H]1C ZINC000384871209 367747821 /nfs/dbraw/zinc/74/78/21/367747821.db2.gz GHYQIBZMIHMJAN-MNOVXSKESA-N 0 1 244.335 -0.016 10 0 BBAEMN COCCCNC(=O)CN1CCC[C@H](O)[C@@H]1C ZINC000384871212 367746911 /nfs/dbraw/zinc/74/69/11/367746911.db2.gz GHYQIBZMIHMJAN-QWRGUYRKSA-N 0 1 244.335 -0.016 10 0 BBAEMN COCCCNC(=O)CN1CCC[C@@H](O)[C@@H]1C ZINC000384871214 367747431 /nfs/dbraw/zinc/74/74/31/367747431.db2.gz GHYQIBZMIHMJAN-WDEREUQCSA-N 0 1 244.335 -0.016 10 0 BBAEMN Cc1cnc(NCC(=O)N2CCNCC2)nc1C ZINC000386646759 368005765 /nfs/dbraw/zinc/00/57/65/368005765.db2.gz JJOWTWASMCSKBE-UHFFFAOYSA-N 0 1 249.318 -0.063 10 0 BBAEMN CC[N@H+]1CC[C@@H](Nc2nccn(C)c2=O)C1 ZINC000389250799 411635551 /nfs/dbraw/zinc/63/55/51/411635551.db2.gz GISORNVLVRPXRA-SECBINFHSA-N 0 1 222.292 0.286 10 0 BBAEMN CC[N@H+]1CC[C@H](Nc2nccn(C)c2=O)C1 ZINC000389250809 411634383 /nfs/dbraw/zinc/63/43/83/411634383.db2.gz GISORNVLVRPXRA-VIFPVBQESA-N 0 1 222.292 0.286 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCS[C@H]1C ZINC000389302329 488088128 /nfs/dbraw/zinc/08/81/28/488088128.db2.gz JTWIFUXQTKYXKW-BIIVOSGPSA-N 0 1 218.322 -0.030 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCS[C@@H]1C ZINC000389302330 488088042 /nfs/dbraw/zinc/08/80/42/488088042.db2.gz JTWIFUXQTKYXKW-CSMHCCOUSA-N 0 1 218.322 -0.030 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CCS[C@H]1C ZINC000389302340 488208427 /nfs/dbraw/zinc/20/84/27/488208427.db2.gz JTWIFUXQTKYXKW-FXQIFTODSA-N 0 1 218.322 -0.030 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CCS[C@@H]1C ZINC000389302345 488087591 /nfs/dbraw/zinc/08/75/91/488087591.db2.gz JTWIFUXQTKYXKW-GJMOJQLCSA-N 0 1 218.322 -0.030 10 0 BBAEMN Cc1cnn(CCN2C[C@@H](O)[C@H](O)C2)c1 ZINC000389390926 356490159 /nfs/dbraw/zinc/49/01/59/356490159.db2.gz VOPJKQSEDIBJQK-NXEZZACHSA-N 0 1 211.265 -0.771 10 0 BBAEMN Cn1nnnc1CNc1ncnc2[nH]cnc21 ZINC000389406057 356490691 /nfs/dbraw/zinc/49/06/91/356490691.db2.gz LASODZNBBGWKHD-UHFFFAOYSA-N 0 1 231.223 -0.560 10 0 BBAEMN Cc1nc(CN2CCOC[C@@H]2CO)n[nH]1 ZINC000389652060 487830772 /nfs/dbraw/zinc/83/07/72/487830772.db2.gz WQAWPOOQSYVTQO-QMMMGPOBSA-N 0 1 212.253 -0.694 10 0 BBAEMN CC[N@H+]1CC[C@H](NS(=O)(=O)c2ncc[n-]2)C1 ZINC000389749190 398132040 /nfs/dbraw/zinc/13/20/40/398132040.db2.gz UZODEAMWQNXUDW-QMMMGPOBSA-N 0 1 244.320 -0.218 10 0 BBAEMN CC(C)[C@@H](NS(=O)(=O)c1ncc[nH]1)C(N)=O ZINC000390510388 398176169 /nfs/dbraw/zinc/17/61/69/398176169.db2.gz ADKGFKLJWJRVOG-ZCFIWIBFSA-N 0 1 246.292 -0.802 10 0 BBAEMN Cc1nc(CNS(=O)(=O)C(C)C)n[nH]1 ZINC000392641330 539028058 /nfs/dbraw/zinc/02/80/58/539028058.db2.gz YUFXMGGSXKLIOM-UHFFFAOYSA-N 0 1 218.282 -0.059 10 0 BBAEMN C[C@@H](N[C@@H]1CCCC[C@H]1S(C)(=O)=O)C(N)=O ZINC000393227573 387877201 /nfs/dbraw/zinc/87/72/01/387877201.db2.gz UGMZMEBGSHUQAU-IWSPIJDZSA-N 0 1 248.348 -0.194 10 0 BBAEMN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1nc[nH]n1 ZINC000393298346 387156443 /nfs/dbraw/zinc/15/64/43/387156443.db2.gz QZFLGNJSSGADBD-NTSWFWBYSA-N 0 1 223.236 -0.798 10 0 BBAEMN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ncn[nH]1 ZINC000393298346 387156441 /nfs/dbraw/zinc/15/64/41/387156441.db2.gz QZFLGNJSSGADBD-NTSWFWBYSA-N 0 1 223.236 -0.798 10 0 BBAEMN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1nc[nH]n1 ZINC000393298349 387155750 /nfs/dbraw/zinc/15/57/50/387155750.db2.gz QZFLGNJSSGADBD-PHDIDXHHSA-N 0 1 223.236 -0.798 10 0 BBAEMN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ncn[nH]1 ZINC000393298349 387155746 /nfs/dbraw/zinc/15/57/46/387155746.db2.gz QZFLGNJSSGADBD-PHDIDXHHSA-N 0 1 223.236 -0.798 10 0 BBAEMN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1nc[nH]n1 ZINC000393298353 387155964 /nfs/dbraw/zinc/15/59/64/387155964.db2.gz QZFLGNJSSGADBD-RITPCOANSA-N 0 1 223.236 -0.798 10 0 BBAEMN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ncn[nH]1 ZINC000393298353 387155960 /nfs/dbraw/zinc/15/59/60/387155960.db2.gz QZFLGNJSSGADBD-RITPCOANSA-N 0 1 223.236 -0.798 10 0 BBAEMN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1nc[nH]n1 ZINC000393298356 387155631 /nfs/dbraw/zinc/15/56/31/387155631.db2.gz QZFLGNJSSGADBD-WDSKDSINSA-N 0 1 223.236 -0.798 10 0 BBAEMN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ncn[nH]1 ZINC000393298356 387155628 /nfs/dbraw/zinc/15/56/28/387155628.db2.gz QZFLGNJSSGADBD-WDSKDSINSA-N 0 1 223.236 -0.798 10 0 BBAEMN C[C@H]1NC(=O)CC[C@H]1NC(=O)CN(C)C ZINC000393340883 398264745 /nfs/dbraw/zinc/26/47/45/398264745.db2.gz XOILCEYOBXKYLU-HTQZYQBOSA-N 0 1 213.281 -0.669 10 0 BBAEMN C[C@@H]1NC(=O)CC[C@H]1NC(=O)CN(C)C ZINC000393340885 398264396 /nfs/dbraw/zinc/26/43/96/398264396.db2.gz XOILCEYOBXKYLU-JGVFFNPUSA-N 0 1 213.281 -0.669 10 0 BBAEMN C[C@H]1NC(=O)CC[C@@H]1NC(=O)CN(C)C ZINC000393340886 259446254 /nfs/dbraw/zinc/44/62/54/259446254.db2.gz XOILCEYOBXKYLU-SFYZADRCSA-N 0 1 213.281 -0.669 10 0 BBAEMN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)CN(C)C ZINC000393340888 398264788 /nfs/dbraw/zinc/26/47/88/398264788.db2.gz XOILCEYOBXKYLU-YUMQZZPRSA-N 0 1 213.281 -0.669 10 0 BBAEMN C[C@@H](NS(=O)(=O)C[C@H]1CNCCO1)C1CC1 ZINC000393755552 353175802 /nfs/dbraw/zinc/17/58/02/353175802.db2.gz HPBZJQNIPCHBJM-PSASIEDQSA-N 0 1 248.348 -0.307 10 0 BBAEMN C[C@@H](NS(=O)(=O)C[C@@H]1CNCCO1)C1CC1 ZINC000393755553 353175653 /nfs/dbraw/zinc/17/56/53/353175653.db2.gz HPBZJQNIPCHBJM-SCZZXKLOSA-N 0 1 248.348 -0.307 10 0 BBAEMN C[C@H](NS(=O)(=O)C[C@H]1CNCCO1)C1CC1 ZINC000393755554 353175808 /nfs/dbraw/zinc/17/58/08/353175808.db2.gz HPBZJQNIPCHBJM-WCBMZHEXSA-N 0 1 248.348 -0.307 10 0 BBAEMN C[C@H](NS(=O)(=O)C[C@@H]1CNCCO1)C1CC1 ZINC000393755555 353175891 /nfs/dbraw/zinc/17/58/91/353175891.db2.gz HPBZJQNIPCHBJM-WPRPVWTQSA-N 0 1 248.348 -0.307 10 0 BBAEMN CO[C@H]1C[C@@H](CO)N(CC(=O)N2CCC2)C1 ZINC000393768783 386975829 /nfs/dbraw/zinc/97/58/29/386975829.db2.gz DKEFNXACKHLRQU-UWVGGRQHSA-N 0 1 228.292 -0.700 10 0 BBAEMN CO[C@@H]1C[C@@H](CO)N(CC(=O)N2CCC2)C1 ZINC000393768785 386974348 /nfs/dbraw/zinc/97/43/48/386974348.db2.gz DKEFNXACKHLRQU-VHSXEESVSA-N 0 1 228.292 -0.700 10 0 BBAEMN Cn1ccc(CN[C@@H]2CCC[N@@H+](CCO)C2)n1 ZINC000395124437 355577129 /nfs/dbraw/zinc/57/71/29/355577129.db2.gz ZQHCUYCNUOHMPI-GFCCVEGCSA-N 0 1 238.335 -0.034 10 0 BBAEMN CNC(=O)c1ccc(=NCCC2(C[NH3+])CC2)[n-]n1 ZINC000395829794 487703415 /nfs/dbraw/zinc/70/34/15/487703415.db2.gz BSYDFDUGNLVLBS-UHFFFAOYSA-N 0 1 249.318 -0.201 10 0 BBAEMN NC(=O)c1ccc(=NCCC2(C[NH3+])CC2)[n-]n1 ZINC000395937368 410866623 /nfs/dbraw/zinc/86/66/23/410866623.db2.gz HYFKDJFQDWYZLZ-UHFFFAOYSA-N 0 1 235.291 -0.462 10 0 BBAEMN N=C1C=CC(N2CO[C@@H](CO)S2)C(=O)N1 ZINC000396179161 346726548 /nfs/dbraw/zinc/72/65/48/346726548.db2.gz VVFLOYMFYSFGSE-CAHLUQPWSA-N 0 1 229.261 -0.725 10 0 BBAEMN N=C1C=CC(N2CO[C@@H](CO)S2)C(=O)N1 ZINC000396179162 346727067 /nfs/dbraw/zinc/72/70/67/346727067.db2.gz VVFLOYMFYSFGSE-IYSWYEEDSA-N 0 1 229.261 -0.725 10 0 BBAEMN COC[C@@H](N)C(=O)NCCOC(F)(F)F ZINC000398146014 363019480 /nfs/dbraw/zinc/01/94/80/363019480.db2.gz YESRQUZJHORFPI-RXMQYKEDSA-N 0 1 230.186 -0.387 10 0 BBAEMN COC[C@H](N)C(=O)NCCOC(F)(F)F ZINC000398146015 363019253 /nfs/dbraw/zinc/01/92/53/363019253.db2.gz YESRQUZJHORFPI-YFKPBYRVSA-N 0 1 230.186 -0.387 10 0 BBAEMN C[C@H]1CC[C@H](C(=O)NCc2c[nH]nn2)O1 ZINC000398370259 583129198 /nfs/dbraw/zinc/12/91/98/583129198.db2.gz QNQHVKKGIJTMDN-POYBYMJQSA-N 0 1 210.237 -0.012 10 0 BBAEMN C[C@@H]1CC[C@@H](C(=O)NCc2c[nH]nn2)O1 ZINC000398370262 583129539 /nfs/dbraw/zinc/12/95/39/583129539.db2.gz QNQHVKKGIJTMDN-SVRRBLITSA-N 0 1 210.237 -0.012 10 0 BBAEMN C[C@H]1CC[C@@H](C(=O)NCc2c[nH]nn2)O1 ZINC000398370263 583129332 /nfs/dbraw/zinc/12/93/32/583129332.db2.gz QNQHVKKGIJTMDN-XPUUQOCRSA-N 0 1 210.237 -0.012 10 0 BBAEMN CN1CC2(C1)CCN(C(=O)[C@H]1CNC(=O)C1)C2 ZINC000398794854 353138386 /nfs/dbraw/zinc/13/83/86/353138386.db2.gz GSJMGDGYCYBBNE-SECBINFHSA-N 0 1 237.303 -0.713 10 0 BBAEMN CN1CC2(C1)CCN(C(=O)[C@@H]1CNC(=O)C1)C2 ZINC000398794855 353138377 /nfs/dbraw/zinc/13/83/77/353138377.db2.gz GSJMGDGYCYBBNE-VIFPVBQESA-N 0 1 237.303 -0.713 10 0 BBAEMN N#Cc1cnccc1NC[C@H]1COCCN1 ZINC000398989006 353494033 /nfs/dbraw/zinc/49/40/33/353494033.db2.gz JZFCLRSDORKJGA-JTQLQIEISA-N 0 1 218.260 -0.225 10 0 BBAEMN N#Cc1cnccc1NC[C@@H]1COCCN1 ZINC000398989007 353493691 /nfs/dbraw/zinc/49/36/91/353493691.db2.gz JZFCLRSDORKJGA-SNVBAGLBSA-N 0 1 218.260 -0.225 10 0 BBAEMN C[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ncc[nH]1 ZINC000399308974 368157465 /nfs/dbraw/zinc/15/74/65/368157465.db2.gz AROFFXJMBHXMDT-JGVFFNPUSA-N 0 1 245.304 -0.056 10 0 BBAEMN C[C@H]1CC[C@H](O)CN1S(=O)(=O)c1ncc[nH]1 ZINC000399308976 368157120 /nfs/dbraw/zinc/15/71/20/368157120.db2.gz AROFFXJMBHXMDT-YUMQZZPRSA-N 0 1 245.304 -0.056 10 0 BBAEMN CCNC(=O)NC(=O)CN1C[C@H](O)CC[C@@H]1C ZINC000399400896 323205667 /nfs/dbraw/zinc/20/56/67/323205667.db2.gz GTPGESSBRGMOQB-DTWKUNHWSA-N 0 1 243.307 -0.323 10 0 BBAEMN CCNC(=O)NC(=O)CN1C[C@H](O)CC[C@H]1C ZINC000399400900 323205617 /nfs/dbraw/zinc/20/56/17/323205617.db2.gz GTPGESSBRGMOQB-RKDXNWHRSA-N 0 1 243.307 -0.323 10 0 BBAEMN COCCCNC(=O)CN1C[C@H](O)CC[C@H]1C ZINC000399400960 386543461 /nfs/dbraw/zinc/54/34/61/386543461.db2.gz GVSGORBGSGELQQ-GHMZBOCLSA-N 0 1 244.335 -0.016 10 0 BBAEMN COCCCNC(=O)CN1C[C@H](O)CC[C@@H]1C ZINC000399400963 386543370 /nfs/dbraw/zinc/54/33/70/386543370.db2.gz GVSGORBGSGELQQ-WDEREUQCSA-N 0 1 244.335 -0.016 10 0 BBAEMN COCCCNC(=O)CN1C[C@H](C)C[C@@H](O)C1 ZINC000401578072 533286974 /nfs/dbraw/zinc/28/69/74/533286974.db2.gz ISKDDPUFJUMWJB-GHMZBOCLSA-N 0 1 244.335 -0.158 10 0 BBAEMN COCCCNC(=O)CN1C[C@H](C)C[C@H](O)C1 ZINC000401578073 533287868 /nfs/dbraw/zinc/28/78/68/533287868.db2.gz ISKDDPUFJUMWJB-MNOVXSKESA-N 0 1 244.335 -0.158 10 0 BBAEMN COCCCNC(=O)CN1C[C@@H](C)C[C@H](O)C1 ZINC000401578074 533287604 /nfs/dbraw/zinc/28/76/04/533287604.db2.gz ISKDDPUFJUMWJB-QWRGUYRKSA-N 0 1 244.335 -0.158 10 0 BBAEMN CNC(=O)NC(=O)[C@H](C)N1C[C@@H](C)C[C@H](O)C1 ZINC000401582140 529881006 /nfs/dbraw/zinc/88/10/06/529881006.db2.gz KROZMAZHHAPDTF-CIUDSAMLSA-N 0 1 243.307 -0.467 10 0 BBAEMN CNC(=O)NC(=O)[C@H](C)N1C[C@H](C)C[C@@H](O)C1 ZINC000401582143 529880848 /nfs/dbraw/zinc/88/08/48/529880848.db2.gz KROZMAZHHAPDTF-HRDYMLBCSA-N 0 1 243.307 -0.467 10 0 BBAEMN CNC(=O)NC(=O)[C@H](C)N1C[C@H](C)C[C@H](O)C1 ZINC000401582145 529881045 /nfs/dbraw/zinc/88/10/45/529881045.db2.gz KROZMAZHHAPDTF-VGMNWLOBSA-N 0 1 243.307 -0.467 10 0 BBAEMN CCO[C@@]1(C(=O)NCc2c[nH]nn2)CCOC1 ZINC000401646649 385136058 /nfs/dbraw/zinc/13/60/58/385136058.db2.gz NHMOXSMXIIIZOE-JTQLQIEISA-N 0 1 240.263 -0.384 10 0 BBAEMN CCO[C@]1(C(=O)NCc2c[nH]nn2)CCOC1 ZINC000401646650 385135695 /nfs/dbraw/zinc/13/56/95/385135695.db2.gz NHMOXSMXIIIZOE-SNVBAGLBSA-N 0 1 240.263 -0.384 10 0 BBAEMN CCNC(=O)NC(=O)CN1C[C@H](C)C[C@H](O)C1 ZINC000401653159 528163978 /nfs/dbraw/zinc/16/39/78/528163978.db2.gz LVHFMLGBWWZGEU-BDAKNGLRSA-N 0 1 243.307 -0.465 10 0 BBAEMN CCNC(=O)NC(=O)CN1C[C@@H](C)C[C@H](O)C1 ZINC000401653168 528161611 /nfs/dbraw/zinc/16/16/11/528161611.db2.gz LVHFMLGBWWZGEU-IUCAKERBSA-N 0 1 243.307 -0.465 10 0 BBAEMN CCNC(=O)NC(=O)CN1C[C@H](C)C[C@@H](O)C1 ZINC000401653170 528163629 /nfs/dbraw/zinc/16/36/29/528163629.db2.gz LVHFMLGBWWZGEU-RKDXNWHRSA-N 0 1 243.307 -0.465 10 0 BBAEMN C[C@@H]1C[C@@H](O)CN(S(=O)(=O)c2ncc[nH]2)C1 ZINC000401862035 384163680 /nfs/dbraw/zinc/16/36/80/384163680.db2.gz QUKOANYGRGKGKF-HTQZYQBOSA-N 0 1 245.304 -0.199 10 0 BBAEMN C[C@H]1C[C@@H](O)CN(S(=O)(=O)c2ncc[nH]2)C1 ZINC000401862036 384162651 /nfs/dbraw/zinc/16/26/51/384162651.db2.gz QUKOANYGRGKGKF-JGVFFNPUSA-N 0 1 245.304 -0.199 10 0 BBAEMN C[C@H]1C[C@H](O)CN(S(=O)(=O)c2ncc[nH]2)C1 ZINC000401862038 384163922 /nfs/dbraw/zinc/16/39/22/384163922.db2.gz QUKOANYGRGKGKF-YUMQZZPRSA-N 0 1 245.304 -0.199 10 0 BBAEMN NC(=O)[C@H](N)Cn1cc(C2CCC2)cn1 ZINC000402095326 537889780 /nfs/dbraw/zinc/88/97/80/537889780.db2.gz OQWGTGFPEHVIRQ-SECBINFHSA-N 0 1 208.265 -0.037 10 0 BBAEMN NC(=O)[C@@H](N)Cn1cc(C2CCC2)cn1 ZINC000402095327 537890644 /nfs/dbraw/zinc/89/06/44/537890644.db2.gz OQWGTGFPEHVIRQ-VIFPVBQESA-N 0 1 208.265 -0.037 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CO[C@H](C)C1 ZINC000402263732 353159142 /nfs/dbraw/zinc/15/91/42/353159142.db2.gz CDZVMABFILLCFA-CSMHCCOUSA-N 0 1 202.254 -0.746 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CO[C@@H](C)C1 ZINC000402263733 353159440 /nfs/dbraw/zinc/15/94/40/353159440.db2.gz CDZVMABFILLCFA-FXQIFTODSA-N 0 1 202.254 -0.746 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CO[C@H](C)C1 ZINC000402263734 353159029 /nfs/dbraw/zinc/15/90/29/353159029.db2.gz CDZVMABFILLCFA-PRJMDXOYSA-N 0 1 202.254 -0.746 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CO[C@@H](C)C1 ZINC000402263735 353158891 /nfs/dbraw/zinc/15/88/91/353158891.db2.gz CDZVMABFILLCFA-RNJXMRFFSA-N 0 1 202.254 -0.746 10 0 BBAEMN CCN(C(=O)[C@H](N)COC)[C@@H]1CCCOC1 ZINC000402724176 411310613 /nfs/dbraw/zinc/31/06/13/411310613.db2.gz XPVSRPSJZBOTDF-NXEZZACHSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCN(C(=O)[C@@H](N)COC)[C@H]1CCCOC1 ZINC000402724177 411310586 /nfs/dbraw/zinc/31/05/86/411310586.db2.gz XPVSRPSJZBOTDF-UWVGGRQHSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCN(C(=O)[C@H](N)COC)[C@H]1CCCOC1 ZINC000402724180 411309985 /nfs/dbraw/zinc/30/99/85/411309985.db2.gz XPVSRPSJZBOTDF-VHSXEESVSA-N 0 1 230.308 -0.012 10 0 BBAEMN CCN(C(=O)[C@@H](N)COC)[C@@H]1CCCOC1 ZINC000402724183 411310578 /nfs/dbraw/zinc/31/05/78/411310578.db2.gz XPVSRPSJZBOTDF-ZJUUUORDSA-N 0 1 230.308 -0.012 10 0 BBAEMN CC[C@@H]1CN(C(=O)[C@@H](N)COC)[C@@H](C)CO1 ZINC000403931308 411368127 /nfs/dbraw/zinc/36/81/27/411368127.db2.gz KWZMYERRJZPBHI-AEJSXWLSSA-N 0 1 230.308 -0.014 10 0 BBAEMN CC[C@@H]1CN(C(=O)[C@@H](N)COC)[C@H](C)CO1 ZINC000403931309 411368386 /nfs/dbraw/zinc/36/83/86/411368386.db2.gz KWZMYERRJZPBHI-BBBLOLIVSA-N 0 1 230.308 -0.014 10 0 BBAEMN CC[C@@H]1CN(C(=O)[C@H](N)COC)[C@@H](C)CO1 ZINC000403931311 411368443 /nfs/dbraw/zinc/36/84/43/411368443.db2.gz KWZMYERRJZPBHI-IVZWLZJFSA-N 0 1 230.308 -0.014 10 0 BBAEMN CC[C@@H]1CN(C(=O)[C@H](N)COC)[C@H](C)CO1 ZINC000403931312 411368485 /nfs/dbraw/zinc/36/84/85/411368485.db2.gz KWZMYERRJZPBHI-OPRDCNLKSA-N 0 1 230.308 -0.014 10 0 BBAEMN O=C([C@@H]1CCCO1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000403980295 323092055 /nfs/dbraw/zinc/09/20/55/323092055.db2.gz FTYJVVMEIULLLF-AXFHLTTASA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C([C@@H]1CCCO1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000403980296 323092245 /nfs/dbraw/zinc/09/22/45/323092245.db2.gz FTYJVVMEIULLLF-DCAQKATOSA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C([C@H]1CCCO1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000403980298 388632602 /nfs/dbraw/zinc/63/26/02/388632602.db2.gz FTYJVVMEIULLLF-GARJFASQSA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C([C@H]1CCCO1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000403980299 388631770 /nfs/dbraw/zinc/63/17/70/388631770.db2.gz FTYJVVMEIULLLF-GMTAPVOTSA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C([C@H]1CCCO1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000403980300 388631819 /nfs/dbraw/zinc/63/18/19/388631819.db2.gz FTYJVVMEIULLLF-HBNTYKKESA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C([C@@H]1CCCO1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000403980301 323092223 /nfs/dbraw/zinc/09/22/23/323092223.db2.gz FTYJVVMEIULLLF-MXWKQRLJSA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C([C@H]1CCCO1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000403980303 388632143 /nfs/dbraw/zinc/63/21/43/388632143.db2.gz FTYJVVMEIULLLF-OUAUKWLOSA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C([C@@H]1CCCO1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000403980304 323092233 /nfs/dbraw/zinc/09/22/33/323092233.db2.gz FTYJVVMEIULLLF-VWYCJHECSA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C(C1CC1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000403996736 357139572 /nfs/dbraw/zinc/13/95/72/357139572.db2.gz GMCXQNNLEQFFPM-NXEZZACHSA-N 0 1 210.277 -0.014 10 0 BBAEMN O=C(C1CC1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000403996744 357139237 /nfs/dbraw/zinc/13/92/37/357139237.db2.gz GMCXQNNLEQFFPM-UWVGGRQHSA-N 0 1 210.277 -0.014 10 0 BBAEMN O=C(C1CC1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000403996749 357139607 /nfs/dbraw/zinc/13/96/07/357139607.db2.gz GMCXQNNLEQFFPM-VHSXEESVSA-N 0 1 210.277 -0.014 10 0 BBAEMN O=C(C1CC1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000403996756 357139490 /nfs/dbraw/zinc/13/94/90/357139490.db2.gz GMCXQNNLEQFFPM-ZJUUUORDSA-N 0 1 210.277 -0.014 10 0 BBAEMN C[C@H](C(=O)N(C)C)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404047161 369418933 /nfs/dbraw/zinc/41/89/33/369418933.db2.gz HKGPMHOFPZLLRF-GMTAPVOTSA-N 0 1 241.335 -0.474 10 0 BBAEMN C[C@H](C(=O)N(C)C)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404047164 369419075 /nfs/dbraw/zinc/41/90/75/369419075.db2.gz HKGPMHOFPZLLRF-MXWKQRLJSA-N 0 1 241.335 -0.474 10 0 BBAEMN C[C@H](C(=O)N(C)C)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404047167 369419108 /nfs/dbraw/zinc/41/91/08/369419108.db2.gz HKGPMHOFPZLLRF-OUAUKWLOSA-N 0 1 241.335 -0.474 10 0 BBAEMN C[C@H](C(=O)N(C)C)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404047170 369417492 /nfs/dbraw/zinc/41/74/92/369417492.db2.gz HKGPMHOFPZLLRF-VWYCJHECSA-N 0 1 241.335 -0.474 10 0 BBAEMN CO[C@H](C)C(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404054267 369418739 /nfs/dbraw/zinc/41/87/39/369418739.db2.gz KORWHPFGYRXXGR-BBBLOLIVSA-N 0 1 228.292 -0.389 10 0 BBAEMN CO[C@H](C)C(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404054271 369419049 /nfs/dbraw/zinc/41/90/49/369419049.db2.gz KORWHPFGYRXXGR-KXUCPTDWSA-N 0 1 228.292 -0.389 10 0 BBAEMN CO[C@H](C)C(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404054275 369419174 /nfs/dbraw/zinc/41/91/74/369419174.db2.gz KORWHPFGYRXXGR-OPRDCNLKSA-N 0 1 228.292 -0.389 10 0 BBAEMN CO[C@H](C)C(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404054277 369418584 /nfs/dbraw/zinc/41/85/84/369418584.db2.gz KORWHPFGYRXXGR-UTLUCORTSA-N 0 1 228.292 -0.389 10 0 BBAEMN CSCC(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404057102 369418389 /nfs/dbraw/zinc/41/83/89/369418389.db2.gz LJFIOKYTAISIGK-BDAKNGLRSA-N 0 1 230.333 -0.061 10 0 BBAEMN CSCC(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404057105 369418761 /nfs/dbraw/zinc/41/87/61/369418761.db2.gz LJFIOKYTAISIGK-DTWKUNHWSA-N 0 1 230.333 -0.061 10 0 BBAEMN CSCC(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404057108 369418829 /nfs/dbraw/zinc/41/88/29/369418829.db2.gz LJFIOKYTAISIGK-IUCAKERBSA-N 0 1 230.333 -0.061 10 0 BBAEMN CSCC(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404057111 369418589 /nfs/dbraw/zinc/41/85/89/369418589.db2.gz LJFIOKYTAISIGK-RKDXNWHRSA-N 0 1 230.333 -0.061 10 0 BBAEMN COCCC(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404091484 369419996 /nfs/dbraw/zinc/41/99/96/369419996.db2.gz WSLDMDSYOYGNID-NXEZZACHSA-N 0 1 228.292 -0.388 10 0 BBAEMN COCCC(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404091487 369420182 /nfs/dbraw/zinc/42/01/82/369420182.db2.gz WSLDMDSYOYGNID-UWVGGRQHSA-N 0 1 228.292 -0.388 10 0 BBAEMN COCCC(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404091490 357969192 /nfs/dbraw/zinc/96/91/92/357969192.db2.gz WSLDMDSYOYGNID-VHSXEESVSA-N 0 1 228.292 -0.388 10 0 BBAEMN COCCC(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404091493 357969384 /nfs/dbraw/zinc/96/93/84/357969384.db2.gz WSLDMDSYOYGNID-ZJUUUORDSA-N 0 1 228.292 -0.388 10 0 BBAEMN CCOCC(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404094736 323108914 /nfs/dbraw/zinc/10/89/14/323108914.db2.gz XQCNTIYMPZCUDL-NXEZZACHSA-N 0 1 228.292 -0.388 10 0 BBAEMN CCOCC(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404094738 323108935 /nfs/dbraw/zinc/10/89/35/323108935.db2.gz XQCNTIYMPZCUDL-UWVGGRQHSA-N 0 1 228.292 -0.388 10 0 BBAEMN CCOCC(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404094740 323108891 /nfs/dbraw/zinc/10/88/91/323108891.db2.gz XQCNTIYMPZCUDL-VHSXEESVSA-N 0 1 228.292 -0.388 10 0 BBAEMN CCOCC(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404094743 323108917 /nfs/dbraw/zinc/10/89/17/323108917.db2.gz XQCNTIYMPZCUDL-ZJUUUORDSA-N 0 1 228.292 -0.388 10 0 BBAEMN CN(C)C(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404115779 369420012 /nfs/dbraw/zinc/42/00/12/369420012.db2.gz CDELTAQDCCTJMK-BDAKNGLRSA-N 0 1 213.281 -0.269 10 0 BBAEMN CN(C)C(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404115781 369419942 /nfs/dbraw/zinc/41/99/42/369419942.db2.gz CDELTAQDCCTJMK-DTWKUNHWSA-N 0 1 213.281 -0.269 10 0 BBAEMN CN(C)C(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404115783 343236163 /nfs/dbraw/zinc/23/61/63/343236163.db2.gz CDELTAQDCCTJMK-IUCAKERBSA-N 0 1 213.281 -0.269 10 0 BBAEMN CN(C)C(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404115785 369420242 /nfs/dbraw/zinc/42/02/42/369420242.db2.gz CDELTAQDCCTJMK-RKDXNWHRSA-N 0 1 213.281 -0.269 10 0 BBAEMN CC(C)NC(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000404168284 388950429 /nfs/dbraw/zinc/95/04/29/388950429.db2.gz WTGZPUMBCOFWJA-GHMZBOCLSA-N 0 1 241.335 -0.426 10 0 BBAEMN CC(C)NC(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404168286 388949620 /nfs/dbraw/zinc/94/96/20/388949620.db2.gz WTGZPUMBCOFWJA-MNOVXSKESA-N 0 1 241.335 -0.426 10 0 BBAEMN CC(C)NC(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000404168289 388949310 /nfs/dbraw/zinc/94/93/10/388949310.db2.gz WTGZPUMBCOFWJA-QWRGUYRKSA-N 0 1 241.335 -0.426 10 0 BBAEMN CC(C)NC(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000404168292 388950188 /nfs/dbraw/zinc/95/01/88/388950188.db2.gz WTGZPUMBCOFWJA-WDEREUQCSA-N 0 1 241.335 -0.426 10 0 BBAEMN CN(C)C(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000404184422 369422484 /nfs/dbraw/zinc/42/24/84/369422484.db2.gz DMQHIEXPXXQOHJ-NXEZZACHSA-N 0 1 227.308 -0.863 10 0 BBAEMN CN(C)C(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000404184423 369423060 /nfs/dbraw/zinc/42/30/60/369423060.db2.gz DMQHIEXPXXQOHJ-UWVGGRQHSA-N 0 1 227.308 -0.863 10 0 BBAEMN CN(C)C(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000404184425 369422690 /nfs/dbraw/zinc/42/26/90/369422690.db2.gz DMQHIEXPXXQOHJ-VHSXEESVSA-N 0 1 227.308 -0.863 10 0 BBAEMN CN(C)C(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404184427 369422831 /nfs/dbraw/zinc/42/28/31/369422831.db2.gz DMQHIEXPXXQOHJ-ZJUUUORDSA-N 0 1 227.308 -0.863 10 0 BBAEMN CN1CC[C@H](N2CC[C@@H]3OCCN[C@H]3C2)C1=O ZINC000404198315 369423032 /nfs/dbraw/zinc/42/30/32/369423032.db2.gz OCZBJIWATUWWDG-DCAQKATOSA-N 0 1 239.319 -0.720 10 0 BBAEMN CN1CC[C@H](N2CC[C@H]3OCCN[C@H]3C2)C1=O ZINC000404198317 369422216 /nfs/dbraw/zinc/42/22/16/369422216.db2.gz OCZBJIWATUWWDG-GARJFASQSA-N 0 1 239.319 -0.720 10 0 BBAEMN CN1CC[C@H](N2CC[C@H]3OCCN[C@@H]3C2)C1=O ZINC000404198320 369422706 /nfs/dbraw/zinc/42/27/06/369422706.db2.gz OCZBJIWATUWWDG-OUAUKWLOSA-N 0 1 239.319 -0.720 10 0 BBAEMN CN1CC[C@H](N2CC[C@@H]3OCCN[C@@H]3C2)C1=O ZINC000404198322 369422464 /nfs/dbraw/zinc/42/24/64/369422464.db2.gz OCZBJIWATUWWDG-VWYCJHECSA-N 0 1 239.319 -0.720 10 0 BBAEMN O=C(CN1CC[C@H]2OCCN[C@@H]2C1)NC1CC1 ZINC000404199541 369422606 /nfs/dbraw/zinc/42/26/06/369422606.db2.gz OVENULMMBOWJIK-GHMZBOCLSA-N 0 1 239.319 -0.672 10 0 BBAEMN O=C(CN1CC[C@@H]2OCCN[C@@H]2C1)NC1CC1 ZINC000404199544 369422556 /nfs/dbraw/zinc/42/25/56/369422556.db2.gz OVENULMMBOWJIK-MNOVXSKESA-N 0 1 239.319 -0.672 10 0 BBAEMN O=C(CN1CC[C@@H]2OCCN[C@H]2C1)NC1CC1 ZINC000404199546 369422745 /nfs/dbraw/zinc/42/27/45/369422745.db2.gz OVENULMMBOWJIK-QWRGUYRKSA-N 0 1 239.319 -0.672 10 0 BBAEMN O=C(CN1CC[C@H]2OCCN[C@H]2C1)NC1CC1 ZINC000404199549 369422308 /nfs/dbraw/zinc/42/23/08/369422308.db2.gz OVENULMMBOWJIK-WDEREUQCSA-N 0 1 239.319 -0.672 10 0 BBAEMN CCCNC(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000404215056 388954455 /nfs/dbraw/zinc/95/44/55/388954455.db2.gz XZBYTOMJAWCGLM-GHMZBOCLSA-N 0 1 241.335 -0.425 10 0 BBAEMN CCCNC(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404215059 325928684 /nfs/dbraw/zinc/92/86/84/325928684.db2.gz XZBYTOMJAWCGLM-MNOVXSKESA-N 0 1 241.335 -0.425 10 0 BBAEMN CCCNC(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000404215062 325928034 /nfs/dbraw/zinc/92/80/34/325928034.db2.gz XZBYTOMJAWCGLM-QWRGUYRKSA-N 0 1 241.335 -0.425 10 0 BBAEMN CCCNC(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000404215064 325927655 /nfs/dbraw/zinc/92/76/55/325927655.db2.gz XZBYTOMJAWCGLM-WDEREUQCSA-N 0 1 241.335 -0.425 10 0 BBAEMN CCNC(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404236231 369423721 /nfs/dbraw/zinc/42/37/21/369423721.db2.gz UIBCJVJITPBJHO-BDAKNGLRSA-N 0 1 213.281 -0.221 10 0 BBAEMN CCNC(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404236237 369424118 /nfs/dbraw/zinc/42/41/18/369424118.db2.gz UIBCJVJITPBJHO-DTWKUNHWSA-N 0 1 213.281 -0.221 10 0 BBAEMN CCNC(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404236240 369424468 /nfs/dbraw/zinc/42/44/68/369424468.db2.gz UIBCJVJITPBJHO-IUCAKERBSA-N 0 1 213.281 -0.221 10 0 BBAEMN CCNC(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404236244 369424457 /nfs/dbraw/zinc/42/44/57/369424457.db2.gz UIBCJVJITPBJHO-RKDXNWHRSA-N 0 1 213.281 -0.221 10 0 BBAEMN CCNC(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000404276306 369425308 /nfs/dbraw/zinc/42/53/08/369425308.db2.gz SDDHPGRKSINWAO-NXEZZACHSA-N 0 1 227.308 -0.815 10 0 BBAEMN CCNC(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000404276308 369425751 /nfs/dbraw/zinc/42/57/51/369425751.db2.gz SDDHPGRKSINWAO-UWVGGRQHSA-N 0 1 227.308 -0.815 10 0 BBAEMN CCNC(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000404276310 369425175 /nfs/dbraw/zinc/42/51/75/369425175.db2.gz SDDHPGRKSINWAO-VHSXEESVSA-N 0 1 227.308 -0.815 10 0 BBAEMN CCNC(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404276311 369425363 /nfs/dbraw/zinc/42/53/63/369425363.db2.gz SDDHPGRKSINWAO-ZJUUUORDSA-N 0 1 227.308 -0.815 10 0 BBAEMN CC[C@H](C(N)=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404285443 411389003 /nfs/dbraw/zinc/38/90/03/411389003.db2.gz XGLHIMNAUAJZLY-AEJSXWLSSA-N 0 1 227.308 -0.687 10 0 BBAEMN CC[C@H](C(N)=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404285444 411388557 /nfs/dbraw/zinc/38/85/57/411388557.db2.gz XGLHIMNAUAJZLY-BBBLOLIVSA-N 0 1 227.308 -0.687 10 0 BBAEMN CC[C@H](C(N)=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404285446 411388491 /nfs/dbraw/zinc/38/84/91/411388491.db2.gz XGLHIMNAUAJZLY-IVZWLZJFSA-N 0 1 227.308 -0.687 10 0 BBAEMN CC[C@H](C(N)=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404285448 411388632 /nfs/dbraw/zinc/38/86/32/411388632.db2.gz XGLHIMNAUAJZLY-OPRDCNLKSA-N 0 1 227.308 -0.687 10 0 BBAEMN C[C@@H]1CN(S(N)(=O)=O)[C@H](C)[C@H](C)N1 ZINC000404345918 351388594 /nfs/dbraw/zinc/38/85/94/351388594.db2.gz IFKFJROLSGMGRE-DSYKOEDSSA-N 0 1 207.299 -0.739 10 0 BBAEMN C[C@@H]1CN(S(N)(=O)=O)[C@H](C)[C@@H](C)N1 ZINC000404345924 351388962 /nfs/dbraw/zinc/38/89/62/351388962.db2.gz IFKFJROLSGMGRE-FSDSQADBSA-N 0 1 207.299 -0.739 10 0 BBAEMN C[C@@H]1CN(S(N)(=O)=O)[C@@H](C)[C@@H](C)N1 ZINC000404345926 351389210 /nfs/dbraw/zinc/38/92/10/351389210.db2.gz IFKFJROLSGMGRE-QYNIQEEDSA-N 0 1 207.299 -0.739 10 0 BBAEMN C[C@@H]1CN(S(N)(=O)=O)[C@@H](C)[C@H](C)N1 ZINC000404345929 351388868 /nfs/dbraw/zinc/38/88/68/351388868.db2.gz IFKFJROLSGMGRE-VQVTYTSYSA-N 0 1 207.299 -0.739 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)CC(C)(C)OC ZINC000404364819 369428186 /nfs/dbraw/zinc/42/81/86/369428186.db2.gz LNBXMULSSAAELY-MRVPVSSYSA-N 0 1 218.297 -0.157 10 0 BBAEMN COC[C@H](N)C(=O)N(C)CC(C)(C)OC ZINC000404364820 369428290 /nfs/dbraw/zinc/42/82/90/369428290.db2.gz LNBXMULSSAAELY-QMMMGPOBSA-N 0 1 218.297 -0.157 10 0 BBAEMN C[S@](=N)(=O)N1CCc2[nH]nnc2C1 ZINC000404518676 351489559 /nfs/dbraw/zinc/48/95/59/351489559.db2.gz LEYXUDQKFCNIOG-CYBMUJFWSA-N 0 1 201.255 -0.246 10 0 BBAEMN C[S@@](=N)(=O)N1CCc2[nH]nnc2C1 ZINC000404518679 351489605 /nfs/dbraw/zinc/48/96/05/351489605.db2.gz LEYXUDQKFCNIOG-ZDUSSCGKSA-N 0 1 201.255 -0.246 10 0 BBAEMN CS(C)(=O)=NS(=O)(=O)C1CNC1 ZINC000405153565 353134995 /nfs/dbraw/zinc/13/49/95/353134995.db2.gz QKNMQYOLNRAVCQ-UHFFFAOYSA-N 0 1 212.296 -0.984 10 0 BBAEMN CC(C)(C)[C@H]1CNCCN1S(N)(=O)=O ZINC000407372517 342957871 /nfs/dbraw/zinc/95/78/71/342957871.db2.gz MTHBCCJPLCYMSP-SSDOTTSWSA-N 0 1 221.326 -0.490 10 0 BBAEMN CC(C)(C)[C@@H]1CNCCN1S(N)(=O)=O ZINC000407372520 342957932 /nfs/dbraw/zinc/95/79/32/342957932.db2.gz MTHBCCJPLCYMSP-ZETCQYMHSA-N 0 1 221.326 -0.490 10 0 BBAEMN C[C@H]1CC[C@H](C(=O)Nc2nn[nH]c2C(N)=O)O1 ZINC000408516970 384268008 /nfs/dbraw/zinc/26/80/08/384268008.db2.gz BWJMWLAOMFKRFD-CRCLSJGQSA-N 0 1 239.235 -0.590 10 0 BBAEMN C[C@@H]1CC[C@H](C(=O)Nc2nn[nH]c2C(N)=O)O1 ZINC000408516971 384266711 /nfs/dbraw/zinc/26/67/11/384266711.db2.gz BWJMWLAOMFKRFD-RFZPGFLSSA-N 0 1 239.235 -0.590 10 0 BBAEMN C[C@@H]1CC[C@@H](C(=O)Nc2nn[nH]c2C(N)=O)O1 ZINC000408516972 384266490 /nfs/dbraw/zinc/26/64/90/384266490.db2.gz BWJMWLAOMFKRFD-UHNVWZDZSA-N 0 1 239.235 -0.590 10 0 BBAEMN C[C@H]1CC[C@@H](C(=O)Nc2nn[nH]c2C(N)=O)O1 ZINC000408516973 384267712 /nfs/dbraw/zinc/26/77/12/384267712.db2.gz BWJMWLAOMFKRFD-WHFBIAKZSA-N 0 1 239.235 -0.590 10 0 BBAEMN O=C(C(=O)N1CCNCC1)N1C[C@H]2CCC[C@H]21 ZINC000423320085 387162804 /nfs/dbraw/zinc/16/28/04/387162804.db2.gz MBDQXZRWOCROKN-NXEZZACHSA-N 0 1 237.303 -0.571 10 0 BBAEMN O=C(C(=O)N1CCNCC1)N1C[C@@H]2CCC[C@@H]21 ZINC000423320110 387162661 /nfs/dbraw/zinc/16/26/61/387162661.db2.gz MBDQXZRWOCROKN-UWVGGRQHSA-N 0 1 237.303 -0.571 10 0 BBAEMN O=C(C(=O)N1CCNCC1)N1C[C@@H]2CCC[C@H]21 ZINC000423320111 387163169 /nfs/dbraw/zinc/16/31/69/387163169.db2.gz MBDQXZRWOCROKN-VHSXEESVSA-N 0 1 237.303 -0.571 10 0 BBAEMN O=C(C(=O)N1CCNCC1)N1C[C@H]2CCC[C@@H]21 ZINC000423320112 387163158 /nfs/dbraw/zinc/16/31/58/387163158.db2.gz MBDQXZRWOCROKN-ZJUUUORDSA-N 0 1 237.303 -0.571 10 0 BBAEMN O=C(c1cnc[nH]1)N1C[C@@H](F)C[C@@H]1CO ZINC000444574512 193050399 /nfs/dbraw/zinc/05/03/99/193050399.db2.gz GSPFQWCAMRQLIB-NKWVEPMBSA-N 0 1 213.212 -0.045 10 0 BBAEMN O=C(c1cnc[nH]1)N1C[C@H](F)C[C@@H]1CO ZINC000444574516 193050053 /nfs/dbraw/zinc/05/00/53/193050053.db2.gz GSPFQWCAMRQLIB-RNFRBKRXSA-N 0 1 213.212 -0.045 10 0 BBAEMN O=C(c1cnc[nH]1)N1C[C@H](F)C[C@H]1CO ZINC000444574518 193049988 /nfs/dbraw/zinc/04/99/88/193049988.db2.gz GSPFQWCAMRQLIB-RQJHMYQMSA-N 0 1 213.212 -0.045 10 0 BBAEMN O=C1NC[C@@H](CN2CCSC[C@H]2CCO)O1 ZINC000497098717 226322387 /nfs/dbraw/zinc/32/23/87/226322387.db2.gz MAXVJUMYYWAXKF-BDAKNGLRSA-N 0 1 246.332 -0.105 10 0 BBAEMN O=C1NC[C@H](CN2CCSC[C@@H]2CCO)O1 ZINC000497098718 534786140 /nfs/dbraw/zinc/78/61/40/534786140.db2.gz MAXVJUMYYWAXKF-DTWKUNHWSA-N 0 1 246.332 -0.105 10 0 BBAEMN O=C1NC[C@@H](CN2CCSC[C@@H]2CCO)O1 ZINC000497098719 226322450 /nfs/dbraw/zinc/32/24/50/226322450.db2.gz MAXVJUMYYWAXKF-IUCAKERBSA-N 0 1 246.332 -0.105 10 0 BBAEMN O=C1NC[C@H](CN2CCSC[C@H]2CCO)O1 ZINC000497098720 534787188 /nfs/dbraw/zinc/78/71/88/534787188.db2.gz MAXVJUMYYWAXKF-RKDXNWHRSA-N 0 1 246.332 -0.105 10 0 BBAEMN CN(C[C@H]1CNC(=O)O1)CC(C)(CO)CO ZINC000497149742 384823161 /nfs/dbraw/zinc/82/31/61/384823161.db2.gz QZTZYSHMJGTYMC-MRVPVSSYSA-N 0 1 232.280 -0.983 10 0 BBAEMN CN(C[C@@H]1CNC(=O)O1)CC(C)(CO)CO ZINC000497149748 384822390 /nfs/dbraw/zinc/82/23/90/384822390.db2.gz QZTZYSHMJGTYMC-QMMMGPOBSA-N 0 1 232.280 -0.983 10 0 BBAEMN CCOC(=O)c1nnn2c1CNCCC2 ZINC000503713231 528381091 /nfs/dbraw/zinc/38/10/91/528381091.db2.gz VIUPDKKZODEAKF-UHFFFAOYSA-N 0 1 210.237 -0.052 10 0 BBAEMN COc1nc(C)[n-]c(=O)c1NC1=[NH+]CCN1 ZINC000504632518 226348625 /nfs/dbraw/zinc/34/86/25/226348625.db2.gz MFFANMLJBOSKIX-UHFFFAOYSA-N 0 1 223.236 -0.130 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](C(=O)OC)C1 ZINC000514736252 387282380 /nfs/dbraw/zinc/28/23/80/387282380.db2.gz JGDFPYIBZWYFBM-DTWKUNHWSA-N 0 1 244.291 -0.628 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@H](C(=O)OC)C1 ZINC000514736277 387281784 /nfs/dbraw/zinc/28/17/84/387281784.db2.gz JGDFPYIBZWYFBM-IUCAKERBSA-N 0 1 244.291 -0.628 10 0 BBAEMN COC[C@](C)(O)CNC(=O)[C@@H]1CCCN1C ZINC000524747399 388407169 /nfs/dbraw/zinc/40/71/69/388407169.db2.gz DPBMIYCLJYETMM-GXSJLCMTSA-N 0 1 230.308 -0.406 10 0 BBAEMN COC[C@@](C)(O)CNC(=O)[C@@H]1CCCN1C ZINC000524747402 388406463 /nfs/dbraw/zinc/40/64/63/388406463.db2.gz DPBMIYCLJYETMM-ONGXEEELSA-N 0 1 230.308 -0.406 10 0 BBAEMN Cc1[nH]nc(N)c1[C@H](N)[C@H]1CCC(=O)N1 ZINC000536950021 411934762 /nfs/dbraw/zinc/93/47/62/411934762.db2.gz IONZVUNEFQLCEJ-SVGQVSJJSA-N 0 1 209.253 -0.421 10 0 BBAEMN Cc1[nH]nc(N)c1[C@@H](N)[C@@H]1CCC(=O)N1 ZINC000536950027 411933778 /nfs/dbraw/zinc/93/37/78/411933778.db2.gz IONZVUNEFQLCEJ-XNCJUZBTSA-N 0 1 209.253 -0.421 10 0 BBAEMN Cc1[nH]nc(N)c1[C@@H](N)[C@H]1CCC(=O)N1 ZINC000536950028 411934689 /nfs/dbraw/zinc/93/46/89/411934689.db2.gz IONZVUNEFQLCEJ-XRGYYRRGSA-N 0 1 209.253 -0.421 10 0 BBAEMN Cc1[nH]nc(N)c1[C@H](N)[C@@H]1CCC(=O)N1 ZINC000536950029 411934054 /nfs/dbraw/zinc/93/40/54/411934054.db2.gz IONZVUNEFQLCEJ-YLWLKBPMSA-N 0 1 209.253 -0.421 10 0 BBAEMN CN[C@H](C)c1nc(N2CCOCC2)n[nH]1 ZINC000536956763 360007476 /nfs/dbraw/zinc/00/74/76/360007476.db2.gz AYOOBMYOLADOLE-SSDOTTSWSA-N 0 1 211.269 -0.078 10 0 BBAEMN CN[C@@H](C)c1nc(N2CCOCC2)n[nH]1 ZINC000536956775 360007459 /nfs/dbraw/zinc/00/74/59/360007459.db2.gz AYOOBMYOLADOLE-ZETCQYMHSA-N 0 1 211.269 -0.078 10 0 BBAEMN NC1(c2nc(N3CCOCC3)n[nH]2)CC1 ZINC000536957663 323968965 /nfs/dbraw/zinc/96/89/65/323968965.db2.gz MFLOBBNFIXDETJ-UHFFFAOYSA-N 0 1 209.253 -0.411 10 0 BBAEMN CCNCc1nc(N2CCOCC2)n[nH]1 ZINC000536958191 387171521 /nfs/dbraw/zinc/17/15/21/387171521.db2.gz WYHUGXAQZBQTHS-UHFFFAOYSA-N 0 1 211.269 -0.249 10 0 BBAEMN CCN1CCN([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)CC1 ZINC000536960624 360014198 /nfs/dbraw/zinc/01/41/98/360014198.db2.gz XNQAWPMCCICUHH-GHMZBOCLSA-N 0 1 241.335 -0.313 10 0 BBAEMN CCN1CCN([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)CC1 ZINC000536960632 360014185 /nfs/dbraw/zinc/01/41/85/360014185.db2.gz XNQAWPMCCICUHH-MNOVXSKESA-N 0 1 241.335 -0.313 10 0 BBAEMN CCN1CCN([C@@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)CC1 ZINC000536960634 323974256 /nfs/dbraw/zinc/97/42/56/323974256.db2.gz XNQAWPMCCICUHH-QWRGUYRKSA-N 0 1 241.335 -0.313 10 0 BBAEMN CCN1CCN([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)CC1 ZINC000536960636 487605340 /nfs/dbraw/zinc/60/53/40/487605340.db2.gz XNQAWPMCCICUHH-WDEREUQCSA-N 0 1 241.335 -0.313 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@@H]1CCC[C@@H]1O ZINC000563161241 323097642 /nfs/dbraw/zinc/09/76/42/323097642.db2.gz WKFAOXJKTVTZLS-GUBZILKMSA-N 0 1 230.308 -0.421 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@H]1CCC[C@H]1O ZINC000563161242 323097611 /nfs/dbraw/zinc/09/76/11/323097611.db2.gz WKFAOXJKTVTZLS-KXUCPTDWSA-N 0 1 230.308 -0.421 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@@H]1CCC[C@H]1O ZINC000563161243 323097608 /nfs/dbraw/zinc/09/76/08/323097608.db2.gz WKFAOXJKTVTZLS-LPEHRKFASA-N 0 1 230.308 -0.421 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C[C@H]1CCC[C@@H]1O ZINC000563161244 323097644 /nfs/dbraw/zinc/09/76/44/323097644.db2.gz WKFAOXJKTVTZLS-UTLUCORTSA-N 0 1 230.308 -0.421 10 0 BBAEMN C[C@H](NC(=O)[C@H]1C[C@H](F)CN1)C(=O)N(C)C ZINC000566795378 326083067 /nfs/dbraw/zinc/08/30/67/326083067.db2.gz MMGBJBIFRRNLPF-BIIVOSGPSA-N 0 1 231.271 -0.721 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCOCC12CCC2 ZINC000568150656 384428329 /nfs/dbraw/zinc/42/83/29/384428329.db2.gz PLDTTXCKFUFDOO-SECBINFHSA-N 0 1 228.292 -0.258 10 0 BBAEMN COC[C@H](N)C(=O)N1CCOCC12CCC2 ZINC000568150657 384430159 /nfs/dbraw/zinc/43/01/59/384430159.db2.gz PLDTTXCKFUFDOO-VIFPVBQESA-N 0 1 228.292 -0.258 10 0 BBAEMN O=C1NCC[C@H]1Nc1ncnc2[nH]cnc21 ZINC000570583002 323064024 /nfs/dbraw/zinc/06/40/24/323064024.db2.gz QNPODIAFSIATLV-RXMQYKEDSA-N 0 1 218.220 -0.347 10 0 BBAEMN CC1CC(C(=O)NCC(=O)N2CCNCC2)C1 ZINC000572952428 388396436 /nfs/dbraw/zinc/39/64/36/388396436.db2.gz PLFOKBXFCLASHW-UHFFFAOYSA-N 0 1 239.319 -0.420 10 0 BBAEMN O=C(NC1CC1)[C@@H]1CNCc2c[nH]nc21 ZINC000575433978 398327998 /nfs/dbraw/zinc/32/79/98/398327998.db2.gz BAZMSRBWIDZQBR-MRVPVSSYSA-N 0 1 206.249 -0.125 10 0 BBAEMN O=C(NC1CC1)[C@H]1CNCc2c[nH]nc21 ZINC000575433979 398327993 /nfs/dbraw/zinc/32/79/93/398327993.db2.gz BAZMSRBWIDZQBR-QMMMGPOBSA-N 0 1 206.249 -0.125 10 0 BBAEMN CN1CCOC[C@@H]1c1nsc(N)n1 ZINC000575453104 388748517 /nfs/dbraw/zinc/74/85/17/388748517.db2.gz ASQZAZMIFXEQMD-RXMQYKEDSA-N 0 1 200.267 -0.046 10 0 BBAEMN CN1CCOC[C@H]1c1nsc(N)n1 ZINC000575453106 388747864 /nfs/dbraw/zinc/74/78/64/388747864.db2.gz ASQZAZMIFXEQMD-YFKPBYRVSA-N 0 1 200.267 -0.046 10 0 BBAEMN Cn1ncc(N2C[C@H](N)C2=O)c1Cl ZINC000575457638 388789840 /nfs/dbraw/zinc/78/98/40/388789840.db2.gz YFXDHXVLDJAJRT-BYPYZUCNSA-N 0 1 200.629 -0.253 10 0 BBAEMN Cn1ncc(N2C[C@@H](N)C2=O)c1Cl ZINC000575457639 387030802 /nfs/dbraw/zinc/03/08/02/387030802.db2.gz YFXDHXVLDJAJRT-SCSAIBSYSA-N 0 1 200.629 -0.253 10 0 BBAEMN Cn1ncc(N2C[C@H](N)C2=O)c1Br ZINC000575458720 387029744 /nfs/dbraw/zinc/02/97/44/387029744.db2.gz QALKYAYDNYUPQQ-BYPYZUCNSA-N 0 1 245.080 -0.144 10 0 BBAEMN Cn1ncc(N2C[C@@H](N)C2=O)c1Br ZINC000575458725 387028546 /nfs/dbraw/zinc/02/85/46/387028546.db2.gz QALKYAYDNYUPQQ-SCSAIBSYSA-N 0 1 245.080 -0.144 10 0 BBAEMN Nc1n[nH]c(NCC2SCCS2)n1 ZINC000575459655 388806947 /nfs/dbraw/zinc/80/69/47/388806947.db2.gz AEIQAYOCLQWAAT-UHFFFAOYSA-N 0 1 217.323 -0.143 10 0 BBAEMN O=S1(=O)CCC[C@@H]1Cc1nn[nH]n1 ZINC000575462701 388827813 /nfs/dbraw/zinc/82/78/13/388827813.db2.gz AMOUYFFDQRRYTL-RXMQYKEDSA-N 0 1 202.239 -0.681 10 0 BBAEMN O=S1(=O)CCC[C@H]1Cc1nn[nH]n1 ZINC000575462702 388827203 /nfs/dbraw/zinc/82/72/03/388827203.db2.gz AMOUYFFDQRRYTL-YFKPBYRVSA-N 0 1 202.239 -0.681 10 0 BBAEMN N[C@@H]1CN(CC2SCCS2)C1=O ZINC000575465549 387061158 /nfs/dbraw/zinc/06/11/58/387061158.db2.gz OJGVHLBYJPEEHD-RXMQYKEDSA-N 0 1 204.320 -0.038 10 0 BBAEMN N[C@H]1CN(CC2SCCS2)C1=O ZINC000575465553 388836380 /nfs/dbraw/zinc/83/63/80/388836380.db2.gz OJGVHLBYJPEEHD-YFKPBYRVSA-N 0 1 204.320 -0.038 10 0 BBAEMN N[C@@H]1CN(C[C@]2(O)CCSC2)C1=O ZINC000575470306 387111618 /nfs/dbraw/zinc/11/16/18/387111618.db2.gz XTUMTRFLRCCOMD-HTRCEHHLSA-N 0 1 202.279 -0.976 10 0 BBAEMN N[C@H]1CN(C[C@]2(O)CCSC2)C1=O ZINC000575470315 398003672 /nfs/dbraw/zinc/00/36/72/398003672.db2.gz XTUMTRFLRCCOMD-POYBYMJQSA-N 0 1 202.279 -0.976 10 0 BBAEMN N[C@@H]1CN(C[C@@]2(O)CCSC2)C1=O ZINC000575470318 387111674 /nfs/dbraw/zinc/11/16/74/387111674.db2.gz XTUMTRFLRCCOMD-SVRRBLITSA-N 0 1 202.279 -0.976 10 0 BBAEMN N[C@H]1CN(C[C@@]2(O)CCSC2)C1=O ZINC000575470320 387111665 /nfs/dbraw/zinc/11/16/65/387111665.db2.gz XTUMTRFLRCCOMD-XPUUQOCRSA-N 0 1 202.279 -0.976 10 0 BBAEMN O=S1(=O)CC(CN=c2nc[nH]s2)C1 ZINC000575472278 387102223 /nfs/dbraw/zinc/10/22/23/387102223.db2.gz LYSBXRKFGDZIGJ-UHFFFAOYSA-N 0 1 219.291 -0.584 10 0 BBAEMN [NH3+][C@@]1(CN=c2nc[n-]s2)CCOC1 ZINC000575511983 387383239 /nfs/dbraw/zinc/38/32/39/387383239.db2.gz YXCPMPNVPSDUSN-SSDOTTSWSA-N 0 1 200.267 -0.510 10 0 BBAEMN [NH3+][C@]1(CN=c2nc[n-]s2)CCOC1 ZINC000575511984 389010419 /nfs/dbraw/zinc/01/04/19/389010419.db2.gz YXCPMPNVPSDUSN-ZETCQYMHSA-N 0 1 200.267 -0.510 10 0 BBAEMN CNC(=S)NCc1n[nH]c(=O)n1C ZINC000575524559 388358823 /nfs/dbraw/zinc/35/88/23/388358823.db2.gz DURHFSGDKLEZTI-UHFFFAOYSA-N 0 1 201.255 -0.885 10 0 BBAEMN CC1CN([C@@H]2CS(=O)(=O)C[C@H]2N)C1 ZINC000575533594 385891486 /nfs/dbraw/zinc/89/14/86/385891486.db2.gz IYSLGSXPYUHEMQ-HTQZYQBOSA-N 0 1 204.295 -0.938 10 0 BBAEMN CC1CN([C@@H]2CS(=O)(=O)C[C@@H]2N)C1 ZINC000575533596 387554481 /nfs/dbraw/zinc/55/44/81/387554481.db2.gz IYSLGSXPYUHEMQ-JGVFFNPUSA-N 0 1 204.295 -0.938 10 0 BBAEMN CC1CN([C@H]2CS(=O)(=O)C[C@H]2N)C1 ZINC000575533597 387553666 /nfs/dbraw/zinc/55/36/66/387553666.db2.gz IYSLGSXPYUHEMQ-SFYZADRCSA-N 0 1 204.295 -0.938 10 0 BBAEMN CC1CN([C@H]2CS(=O)(=O)C[C@@H]2N)C1 ZINC000575533598 385891538 /nfs/dbraw/zinc/89/15/38/385891538.db2.gz IYSLGSXPYUHEMQ-YUMQZZPRSA-N 0 1 204.295 -0.938 10 0 BBAEMN CC(C)[C@@H]1CN(S(N)(=O)=O)CCN1 ZINC000575565748 386081027 /nfs/dbraw/zinc/08/10/27/386081027.db2.gz QBWZWSJCUNDBIR-ZETCQYMHSA-N 0 1 207.299 -0.880 10 0 BBAEMN N[C@]1(C(=O)NC2CSC2)CCOC1 ZINC000575579507 387049110 /nfs/dbraw/zinc/04/91/10/387049110.db2.gz MDAIAMNEYDPHGH-MRVPVSSYSA-N 0 1 202.279 -0.664 10 0 BBAEMN N[C@@]1(C(=O)NC2CSC2)CCOC1 ZINC000575579510 387048610 /nfs/dbraw/zinc/04/86/10/387048610.db2.gz MDAIAMNEYDPHGH-QMMMGPOBSA-N 0 1 202.279 -0.664 10 0 BBAEMN O=C(NC1CSC1)[C@H]1CSCCN1 ZINC000575580868 386230466 /nfs/dbraw/zinc/23/04/66/386230466.db2.gz ZCDHZMYCKVTARL-SSDOTTSWSA-N 0 1 218.347 -0.077 10 0 BBAEMN O=C(NC1CSC1)[C@@H]1CSCCN1 ZINC000575580869 387052206 /nfs/dbraw/zinc/05/22/06/387052206.db2.gz ZCDHZMYCKVTARL-ZETCQYMHSA-N 0 1 218.347 -0.077 10 0 BBAEMN O=C([O-])C1(O)C[NH+]([C@H]2CCSC2)C1 ZINC000575589491 387194008 /nfs/dbraw/zinc/19/40/08/387194008.db2.gz GIGFNORROXYISO-LURJTMIESA-N 0 1 203.263 -0.377 10 0 BBAEMN O=C([O-])C1(O)C[NH+]([C@@H]2CCSC2)C1 ZINC000575589498 387193439 /nfs/dbraw/zinc/19/34/39/387193439.db2.gz GIGFNORROXYISO-ZCFIWIBFSA-N 0 1 203.263 -0.377 10 0 BBAEMN O[C@@H]1COCC[C@@H]1N=c1nc[nH]s1 ZINC000575591075 386328901 /nfs/dbraw/zinc/32/89/01/386328901.db2.gz SCCDEBLWBRUBDS-NTSWFWBYSA-N 0 1 201.251 -0.478 10 0 BBAEMN O[C@@H]1COCC[C@H]1N=c1nc[nH]s1 ZINC000575591077 386327624 /nfs/dbraw/zinc/32/76/24/386327624.db2.gz SCCDEBLWBRUBDS-PHDIDXHHSA-N 0 1 201.251 -0.478 10 0 BBAEMN O[C@H]1COCC[C@H]1N=c1nc[nH]s1 ZINC000575591078 386328142 /nfs/dbraw/zinc/32/81/42/386328142.db2.gz SCCDEBLWBRUBDS-RITPCOANSA-N 0 1 201.251 -0.478 10 0 BBAEMN O[C@H]1COCC[C@@H]1N=c1nc[nH]s1 ZINC000575591080 387204854 /nfs/dbraw/zinc/20/48/54/387204854.db2.gz SCCDEBLWBRUBDS-WDSKDSINSA-N 0 1 201.251 -0.478 10 0 BBAEMN C[C@@H]1CCN1[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000575592522 387217739 /nfs/dbraw/zinc/21/77/39/387217739.db2.gz VRCRYMUDVMXONW-BWZBUEFSSA-N 0 1 204.295 -0.795 10 0 BBAEMN C[C@@H]1CCN1[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000575592523 387218173 /nfs/dbraw/zinc/21/81/73/387218173.db2.gz VRCRYMUDVMXONW-CSMHCCOUSA-N 0 1 204.295 -0.795 10 0 BBAEMN C[C@@H]1CCN1[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000575592525 387216730 /nfs/dbraw/zinc/21/67/30/387216730.db2.gz VRCRYMUDVMXONW-GJMOJQLCSA-N 0 1 204.295 -0.795 10 0 BBAEMN C[C@@H]1CCN1[C@H]1CS(=O)(=O)C[C@H]1N ZINC000575592527 387217202 /nfs/dbraw/zinc/21/72/02/387217202.db2.gz VRCRYMUDVMXONW-PRJMDXOYSA-N 0 1 204.295 -0.795 10 0 BBAEMN Cn1cc(N)c(C(=O)N2CCNCC2)n1 ZINC000575602011 385267847 /nfs/dbraw/zinc/26/78/47/385267847.db2.gz GVRRZMTTYPBTPV-UHFFFAOYSA-N 0 1 209.253 -0.952 10 0 BBAEMN COC[C@@H](N)C(=O)N1CC[C@@H]2OCC[C@@H]2C1 ZINC000576229092 365531047 /nfs/dbraw/zinc/53/10/47/365531047.db2.gz KXROANIBAAPJCZ-BBBLOLIVSA-N 0 1 228.292 -0.403 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@@H]2OCC[C@@H]2C1 ZINC000576229093 365531375 /nfs/dbraw/zinc/53/13/75/365531375.db2.gz KXROANIBAAPJCZ-UTLUCORTSA-N 0 1 228.292 -0.403 10 0 BBAEMN CCOC(=O)[C@H]1CCCN1C(=O)[C@@H](N)COC ZINC000578238059 366466872 /nfs/dbraw/zinc/46/68/72/366466872.db2.gz IPUGUSNPXWBYJD-DTWKUNHWSA-N 0 1 244.291 -0.486 10 0 BBAEMN CCOC(=O)[C@H]1CCCN1C(=O)[C@H](N)COC ZINC000578238060 366466342 /nfs/dbraw/zinc/46/63/42/366466342.db2.gz IPUGUSNPXWBYJD-RKDXNWHRSA-N 0 1 244.291 -0.486 10 0 BBAEMN CCN(C)C(=O)CNC(=O)[C@H]1C[C@H](F)CN1 ZINC000579830066 367036980 /nfs/dbraw/zinc/03/69/80/367036980.db2.gz HTHHSTXMKCCCQG-JGVFFNPUSA-N 0 1 231.271 -0.719 10 0 BBAEMN C[C@@H](NC(=O)[C@H]1C[C@H](F)CN1)C(=O)N(C)C ZINC000580715621 367149894 /nfs/dbraw/zinc/14/98/94/367149894.db2.gz MMGBJBIFRRNLPF-GJMOJQLCSA-N 0 1 231.271 -0.721 10 0 BBAEMN CCn1cc(CN(C)C(=O)[C@H](N)COC)cn1 ZINC000584229757 343775814 /nfs/dbraw/zinc/77/58/14/343775814.db2.gz PIXPXIQLMVXNRU-SNVBAGLBSA-N 0 1 240.307 -0.165 10 0 BBAEMN CCN(c1nccnc1CN)S(C)(=O)=O ZINC000584605489 358264726 /nfs/dbraw/zinc/26/47/26/358264726.db2.gz SJSHMBQVTDYFGG-UHFFFAOYSA-N 0 1 230.293 -0.279 10 0 BBAEMN O=C1N(CC(F)F)C[C@@H]2CNCCN12 ZINC000584605683 358264439 /nfs/dbraw/zinc/26/44/39/358264439.db2.gz BEWKGCJQZKYOQJ-LURJTMIESA-N 0 1 205.208 -0.039 10 0 BBAEMN O=C1N(CC(F)F)C[C@H]2CNCCN12 ZINC000584605685 358264687 /nfs/dbraw/zinc/26/46/87/358264687.db2.gz BEWKGCJQZKYOQJ-ZCFIWIBFSA-N 0 1 205.208 -0.039 10 0 BBAEMN CC(C)(O)CN1C[C@H]2CNCCN2C1=O ZINC000584605927 358104566 /nfs/dbraw/zinc/10/45/66/358104566.db2.gz QOZCRHIAIWCZMM-MRVPVSSYSA-N 0 1 213.281 -0.533 10 0 BBAEMN CC(C)(O)CN1C[C@@H]2CNCCN2C1=O ZINC000584605928 358265350 /nfs/dbraw/zinc/26/53/50/358265350.db2.gz QOZCRHIAIWCZMM-QMMMGPOBSA-N 0 1 213.281 -0.533 10 0 BBAEMN COC(=O)c1cccc(CNCCO)n1 ZINC000584607055 358267259 /nfs/dbraw/zinc/26/72/59/358267259.db2.gz REOYDELERVUNAU-UHFFFAOYSA-N 0 1 210.233 -0.050 10 0 BBAEMN Cn1c(=O)cccc1-n1nccc(O)c1=O ZINC000584630505 358300141 /nfs/dbraw/zinc/30/01/41/358300141.db2.gz KKHAOCQADJVVFF-UHFFFAOYSA-N 0 1 219.200 -0.363 10 0 BBAEMN Nc1cc[nH+]c(N2CC[C@H](C(=O)[O-])C2)n1 ZINC000584633872 411971167 /nfs/dbraw/zinc/97/11/67/411971167.db2.gz RBRIFVFXMMTSRX-LURJTMIESA-N 0 1 208.221 -0.030 10 0 BBAEMN Nc1cc[nH+]c(N2CC[C@@H](C(=O)[O-])C2)n1 ZINC000584633875 411972060 /nfs/dbraw/zinc/97/20/60/411972060.db2.gz RBRIFVFXMMTSRX-ZCFIWIBFSA-N 0 1 208.221 -0.030 10 0 BBAEMN N=c1ncnc2nc(-c3cccnc3)[nH]n21 ZINC000584640300 358326097 /nfs/dbraw/zinc/32/60/97/358326097.db2.gz WLJBQURSKDDVSG-UHFFFAOYSA-N 0 1 213.204 -0.006 10 0 BBAEMN Cc1nnc(NC(=S)n2ccnc2)[nH]1 ZINC000584644224 411772381 /nfs/dbraw/zinc/77/23/81/411772381.db2.gz YTONMWCDRTXZAB-UHFFFAOYSA-N 0 1 208.250 0.555 10 0 BBAEMN O[C@@H]1CN(Cc2ccccc2)C[C@H](O)[C@@H]1O ZINC000584651981 358307206 /nfs/dbraw/zinc/30/72/06/358307206.db2.gz WOIDIZSRRQMWPO-ZSBIGDGJSA-N 0 1 223.272 -0.415 10 0 BBAEMN CCOC(=O)CS/C=C1/NC(=O)NC1=O ZINC000584659159 398082734 /nfs/dbraw/zinc/08/27/34/398082734.db2.gz UUDRHXPAMQIFKD-HWKANZROSA-N 0 1 230.245 -0.037 10 0 BBAEMN O=C1CNS(=O)(=O)c2ccccc2C(=O)N1 ZINC000584883152 343085834 /nfs/dbraw/zinc/08/58/34/343085834.db2.gz CVTCVKZZNMFVIG-UHFFFAOYSA-N 0 1 240.240 -0.765 10 0 BBAEMN O=C([O-])C[N@H+]1CC[C@@H](NC(=O)C2CC2)C1 ZINC000584883851 343086901 /nfs/dbraw/zinc/08/69/01/343086901.db2.gz RSTHMLVVVSHVMS-MRVPVSSYSA-N 0 1 212.249 -0.329 10 0 BBAEMN O=C([O-])C[N@H+]1CC[C@H](NC(=O)C2CC2)C1 ZINC000584883852 343087139 /nfs/dbraw/zinc/08/71/39/343087139.db2.gz RSTHMLVVVSHVMS-QMMMGPOBSA-N 0 1 212.249 -0.329 10 0 BBAEMN CC(C)C(=O)N[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000584883866 343087151 /nfs/dbraw/zinc/08/71/51/343087151.db2.gz SRSQDPNXALCKRJ-MRVPVSSYSA-N 0 1 214.265 -0.083 10 0 BBAEMN CC(C)C(=O)N[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000584883867 343086887 /nfs/dbraw/zinc/08/68/87/343086887.db2.gz SRSQDPNXALCKRJ-QMMMGPOBSA-N 0 1 214.265 -0.083 10 0 BBAEMN CCC(=O)N[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000584883923 343087456 /nfs/dbraw/zinc/08/74/56/343087456.db2.gz ZNTRNCKZYJXHAT-SSDOTTSWSA-N 0 1 200.238 -0.329 10 0 BBAEMN CCC(=O)N[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000584883924 343087287 /nfs/dbraw/zinc/08/72/87/343087287.db2.gz ZNTRNCKZYJXHAT-ZETCQYMHSA-N 0 1 200.238 -0.329 10 0 BBAEMN COC[C@H](N)C(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000593911729 347970027 /nfs/dbraw/zinc/97/00/27/347970027.db2.gz JGDFPYIBZWYFBM-BDAKNGLRSA-N 0 1 244.291 -0.628 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000593911730 347969835 /nfs/dbraw/zinc/96/98/35/347969835.db2.gz JGDFPYIBZWYFBM-RKDXNWHRSA-N 0 1 244.291 -0.628 10 0 BBAEMN COC(=O)c1ccc(CN[C@@H]2CCNC2=O)[nH]1 ZINC000597171360 348668531 /nfs/dbraw/zinc/66/85/31/348668531.db2.gz LIAHZRVGYYOODJ-MRVPVSSYSA-N 0 1 237.259 -0.221 10 0 BBAEMN CCOC[C@@H](O)C[N@@H+](C)C[C@@H]1CN(C)CCO1 ZINC000603556057 349992925 /nfs/dbraw/zinc/99/29/25/349992925.db2.gz NCKPEHPXYNXTFP-RYUDHWBXSA-N 0 1 246.351 -0.354 10 0 BBAEMN CCOC[C@H](O)C[N@@H+](C)C[C@H]1CN(C)CCO1 ZINC000603556059 349992823 /nfs/dbraw/zinc/99/28/23/349992823.db2.gz NCKPEHPXYNXTFP-VXGBXAGGSA-N 0 1 246.351 -0.354 10 0 BBAEMN N=C(N)NC(=O)c1cc(Cl)nc(N)n1 ZINC000606302648 411974559 /nfs/dbraw/zinc/97/45/59/411974559.db2.gz HQMWYQHAIXGSLJ-UHFFFAOYSA-N 0 1 214.616 -0.665 10 0 BBAEMN COC(=O)C[C@@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616568232 347444442 /nfs/dbraw/zinc/44/44/42/347444442.db2.gz HDHSCNTYNPTQJS-SCSAIBSYSA-N 0 1 214.177 -0.064 10 0 BBAEMN NC(=[NH2+])NCCC[C@H](N)c1ocnc1C(=O)[O-] ZINC000616568522 347447764 /nfs/dbraw/zinc/44/77/64/347447764.db2.gz JRQFJYPAEGKABV-YFKPBYRVSA-N 0 1 241.251 -0.364 10 0 BBAEMN O=C1CC2(CCS(=O)(=O)CC2)NCCN1 ZINC000616570220 347963860 /nfs/dbraw/zinc/96/38/60/347963860.db2.gz DTBOJFSUGVXIOZ-UHFFFAOYSA-N 0 1 232.305 -0.957 10 0 BBAEMN CN(C)CC(=O)NCc1ncccc1N ZINC000616572328 344183845 /nfs/dbraw/zinc/18/38/45/344183845.db2.gz KUKWGOXMDFDAOA-UHFFFAOYSA-N 0 1 208.265 -0.158 10 0 BBAEMN CN(C)CC(=O)NCCn1nccc1N ZINC000616572407 344183837 /nfs/dbraw/zinc/18/38/37/344183837.db2.gz BCLFQDTUADHNLQ-UHFFFAOYSA-N 0 1 211.269 -0.857 10 0 BBAEMN CN(C)CC(=O)N1CCC(CO)(CO)CC1 ZINC000616573490 349071404 /nfs/dbraw/zinc/07/14/04/349071404.db2.gz SKVGHIRTMKJFDA-UHFFFAOYSA-N 0 1 230.308 -0.859 10 0 BBAEMN CC[C@H](N)c1nnc2c(=O)n(C)ccn21 ZINC000616574530 349079417 /nfs/dbraw/zinc/07/94/17/349079417.db2.gz RTPPXYFYRWHTLC-LURJTMIESA-N 0 1 207.237 -0.162 10 0 BBAEMN CC[C@@H](N)c1nnc2c(=O)n(C)ccn21 ZINC000616574533 349079434 /nfs/dbraw/zinc/07/94/34/349079434.db2.gz RTPPXYFYRWHTLC-ZCFIWIBFSA-N 0 1 207.237 -0.162 10 0 BBAEMN CC(=O)NCc1c[nH]c([C@H]2CNCCO2)n1 ZINC000616580054 349234291 /nfs/dbraw/zinc/23/42/91/349234291.db2.gz TWGWNARCJBVACM-SECBINFHSA-N 0 1 224.264 -0.293 10 0 BBAEMN CC(=O)NCc1c[nH]c([C@@H]2CNCCO2)n1 ZINC000616580058 349235434 /nfs/dbraw/zinc/23/54/34/349235434.db2.gz TWGWNARCJBVACM-VIFPVBQESA-N 0 1 224.264 -0.293 10 0 BBAEMN Nc1n[nH]cc1[C@H]1CCN(CCO)CCO1 ZINC000616594813 411288903 /nfs/dbraw/zinc/28/89/03/411288903.db2.gz HTCBAJUXQGMNPV-SECBINFHSA-N 0 1 226.280 -0.252 10 0 BBAEMN OCCN1CCO[C@@H](c2nc[nH]n2)CC1 ZINC000616594860 350597122 /nfs/dbraw/zinc/59/71/22/350597122.db2.gz IOKXZPCOGGUSDH-MRVPVSSYSA-N 0 1 212.253 -0.440 10 0 BBAEMN OCC[N@H+]1CCO[C@@H](c2nnc[n-]2)CC1 ZINC000616594860 350597118 /nfs/dbraw/zinc/59/71/18/350597118.db2.gz IOKXZPCOGGUSDH-MRVPVSSYSA-N 0 1 212.253 -0.440 10 0 BBAEMN OCC[N@@H+]1CCO[C@@H](c2nnc[n-]2)CC1 ZINC000616594860 350597116 /nfs/dbraw/zinc/59/71/16/350597116.db2.gz IOKXZPCOGGUSDH-MRVPVSSYSA-N 0 1 212.253 -0.440 10 0 BBAEMN CC(=O)N[C@H]1CCN(CCO)CCO1 ZINC000616594872 350596070 /nfs/dbraw/zinc/59/60/70/350596070.db2.gz IQEVNXFVCRYVEK-SECBINFHSA-N 0 1 202.254 -0.837 10 0 BBAEMN OCCN1CCO[C@@H](c2cn[nH]n2)CC1 ZINC000616596477 350634237 /nfs/dbraw/zinc/63/42/37/350634237.db2.gz WLDFCRIUYWMHGC-SECBINFHSA-N 0 1 212.253 -0.440 10 0 BBAEMN Nc1ccn([C@H]2CN(CCO)CCCO2)n1 ZINC000616598674 411965925 /nfs/dbraw/zinc/96/59/25/411965925.db2.gz PBOCQGNQLALSKU-SNVBAGLBSA-N 0 1 226.280 -0.322 10 0 BBAEMN Nc1cc([C@H]2CN(CCO)CCCO2)[nH]n1 ZINC000616599515 411377204 /nfs/dbraw/zinc/37/72/04/411377204.db2.gz WAXXTAIBVNAHJD-SECBINFHSA-N 0 1 226.280 -0.252 10 0 BBAEMN CC(C)N1CCNC[C@@H]1S(C)(=O)=O ZINC000616602886 350788004 /nfs/dbraw/zinc/78/80/04/350788004.db2.gz CGNCXZZDPJKSMP-QMMMGPOBSA-N 0 1 206.311 -0.329 10 0 BBAEMN OCC[N@H+]1CCCC[C@H](c2nnn[n-]2)C1 ZINC000616603112 350789106 /nfs/dbraw/zinc/78/91/06/350789106.db2.gz BAHJMPKNEWXTPJ-QMMMGPOBSA-N 0 1 211.269 -0.239 10 0 BBAEMN OCC[N@@H+]1CCCC[C@H](c2nnn[n-]2)C1 ZINC000616603112 350789104 /nfs/dbraw/zinc/78/91/04/350789104.db2.gz BAHJMPKNEWXTPJ-QMMMGPOBSA-N 0 1 211.269 -0.239 10 0 BBAEMN N[C@H]1CN(S(=O)(=O)c2ccccc2)CCO1 ZINC000616604183 350792563 /nfs/dbraw/zinc/79/25/63/350792563.db2.gz RMSLRYUZCYAJRG-SNVBAGLBSA-N 0 1 242.300 -0.008 10 0 BBAEMN CC(C)(C)N1CCNC[C@@H]1S(N)(=O)=O ZINC000616605217 350794164 /nfs/dbraw/zinc/79/41/64/350794164.db2.gz XICGYRWQEFKTFT-ZETCQYMHSA-N 0 1 221.326 -0.695 10 0 BBAEMN NS(=O)(=O)N1CCC[C@@H]1c1c[nH]nn1 ZINC000616606289 350797631 /nfs/dbraw/zinc/79/76/31/350797631.db2.gz AVQVSQVJAJXSFY-ZCFIWIBFSA-N 0 1 217.254 -0.855 10 0 BBAEMN NS(=O)(=O)N1CCC[C@@H]1c1cnc[nH]1 ZINC000616607892 350801814 /nfs/dbraw/zinc/80/18/14/350801814.db2.gz TWRDMGDLFHHMPT-SSDOTTSWSA-N 0 1 216.266 -0.250 10 0 BBAEMN NS(=O)(=O)N1CCC[C@@H]1c1nnc[nH]1 ZINC000616608045 350803040 /nfs/dbraw/zinc/80/30/40/350803040.db2.gz WXYFPSGEVSZTEY-RXMQYKEDSA-N 0 1 217.254 -0.855 10 0 BBAEMN CS(=O)(=O)N1CCC[C@H]1c1c[nH]nn1 ZINC000616609472 350802725 /nfs/dbraw/zinc/80/27/25/350802725.db2.gz BWLVBCLNTWRGAI-ZETCQYMHSA-N 0 1 216.266 -0.099 10 0 BBAEMN NS(=O)(=O)N1CCC[C@H]1c1c[nH]nn1 ZINC000616609492 350803103 /nfs/dbraw/zinc/80/31/03/350803103.db2.gz AVQVSQVJAJXSFY-LURJTMIESA-N 0 1 217.254 -0.855 10 0 BBAEMN NS(=O)(=O)N1CCC[C@H]1c1cnc[nH]1 ZINC000616610144 350807470 /nfs/dbraw/zinc/80/74/70/350807470.db2.gz TWRDMGDLFHHMPT-ZETCQYMHSA-N 0 1 216.266 -0.250 10 0 BBAEMN CS(=O)(=O)N1CCC[C@H]1c1nnc[nH]1 ZINC000616610166 350808536 /nfs/dbraw/zinc/80/85/36/350808536.db2.gz OTHALEPLXOHBDU-LURJTMIESA-N 0 1 216.266 -0.099 10 0 BBAEMN NS(=O)(=O)N1CCC[C@H]1c1nnc[nH]1 ZINC000616610287 350808553 /nfs/dbraw/zinc/80/85/53/350808553.db2.gz WXYFPSGEVSZTEY-YFKPBYRVSA-N 0 1 217.254 -0.855 10 0 BBAEMN CS(=O)(=O)N1CC[C@H](c2cnn[nH]2)C1 ZINC000616610726 350806446 /nfs/dbraw/zinc/80/64/46/350806446.db2.gz BNHCQFAQIWBVMB-LURJTMIESA-N 0 1 216.266 -0.446 10 0 BBAEMN CS(=O)(=O)N1CC[C@H](c2c[nH]nn2)C1 ZINC000616610726 350806445 /nfs/dbraw/zinc/80/64/45/350806445.db2.gz BNHCQFAQIWBVMB-LURJTMIESA-N 0 1 216.266 -0.446 10 0 BBAEMN CS(=O)(=O)N1CC[C@@H](c2cnn[nH]2)C1 ZINC000616611244 350810644 /nfs/dbraw/zinc/81/06/44/350810644.db2.gz BNHCQFAQIWBVMB-ZCFIWIBFSA-N 0 1 216.266 -0.446 10 0 BBAEMN CS(=O)(=O)N1CC[C@@H](c2c[nH]nn2)C1 ZINC000616611244 350810643 /nfs/dbraw/zinc/81/06/43/350810643.db2.gz BNHCQFAQIWBVMB-ZCFIWIBFSA-N 0 1 216.266 -0.446 10 0 BBAEMN CS(=O)(=O)N1CC[C@H](c2nc[nH]n2)C1 ZINC000616611849 344495497 /nfs/dbraw/zinc/49/54/97/344495497.db2.gz USQCURLCNDSWNX-LURJTMIESA-N 0 1 216.266 -0.446 10 0 BBAEMN CS(=O)(=O)N1CC[C@@H](c2nc[nH]n2)C1 ZINC000616612512 349567232 /nfs/dbraw/zinc/56/72/32/349567232.db2.gz USQCURLCNDSWNX-ZCFIWIBFSA-N 0 1 216.266 -0.446 10 0 BBAEMN NS(=O)(=O)N1CCCC[C@@H]1c1c[nH]nn1 ZINC000616615936 350852763 /nfs/dbraw/zinc/85/27/63/350852763.db2.gz YKFWKFWCJYTIFC-SSDOTTSWSA-N 0 1 231.281 -0.465 10 0 BBAEMN NS(=O)(=O)N1CCCC[C@H]1c1c[nH]nn1 ZINC000616616542 350856027 /nfs/dbraw/zinc/85/60/27/350856027.db2.gz YKFWKFWCJYTIFC-ZETCQYMHSA-N 0 1 231.281 -0.465 10 0 BBAEMN CS(=O)(=O)N1CCC[C@H](c2nc[nH]n2)C1 ZINC000616617466 350869122 /nfs/dbraw/zinc/86/91/22/350869122.db2.gz DVZVBZIQUGGHEU-ZETCQYMHSA-N 0 1 230.293 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCC[C@H](c2cnn[nH]2)C1 ZINC000616617552 350869037 /nfs/dbraw/zinc/86/90/37/350869037.db2.gz HOKHOHWUOJDJED-ZETCQYMHSA-N 0 1 230.293 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCC[C@H](c2c[nH]nn2)C1 ZINC000616617552 350869034 /nfs/dbraw/zinc/86/90/34/350869034.db2.gz HOKHOHWUOJDJED-ZETCQYMHSA-N 0 1 230.293 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCC(c2cnn[nH]2)CC1 ZINC000616619213 350926843 /nfs/dbraw/zinc/92/68/43/350926843.db2.gz BWOZHMSOGSOAHG-UHFFFAOYSA-N 0 1 230.293 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCC(c2c[nH]nn2)CC1 ZINC000616619213 350926840 /nfs/dbraw/zinc/92/68/40/350926840.db2.gz BWOZHMSOGSOAHG-UHFFFAOYSA-N 0 1 230.293 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCC(c2nc[nH]n2)CC1 ZINC000616619246 350926456 /nfs/dbraw/zinc/92/64/56/350926456.db2.gz DNSOXZRHWMPNEJ-UHFFFAOYSA-N 0 1 230.293 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000616619272 350926760 /nfs/dbraw/zinc/92/67/60/350926760.db2.gz DVZVBZIQUGGHEU-SSDOTTSWSA-N 0 1 230.293 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCC[C@@H](c2cnn[nH]2)C1 ZINC000616619403 350926790 /nfs/dbraw/zinc/92/67/90/350926790.db2.gz HOKHOHWUOJDJED-SSDOTTSWSA-N 0 1 230.293 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCC[C@@H](c2c[nH]nn2)C1 ZINC000616619403 350926786 /nfs/dbraw/zinc/92/67/86/350926786.db2.gz HOKHOHWUOJDJED-SSDOTTSWSA-N 0 1 230.293 -0.056 10 0 BBAEMN NS(=O)(=O)N1CCC(c2nc[nH]n2)CC1 ZINC000616620022 350929406 /nfs/dbraw/zinc/92/94/06/350929406.db2.gz LNROHDPIPRPECE-UHFFFAOYSA-N 0 1 231.281 -0.812 10 0 BBAEMN NS(=O)(=O)N1CCC(c2c[nH]nn2)CC1 ZINC000616621047 350948343 /nfs/dbraw/zinc/94/83/43/350948343.db2.gz VVLIVMJALIXFEF-UHFFFAOYSA-N 0 1 231.281 -0.812 10 0 BBAEMN NS(=O)(=O)N1CCCCC[C@H]1c1nn[nH]n1 ZINC000616622414 351086095 /nfs/dbraw/zinc/08/60/95/351086095.db2.gz CXTIDIVZTYJKDX-LURJTMIESA-N 0 1 246.296 -0.680 10 0 BBAEMN NS(=O)(=O)N1CCCCC[C@H]1c1c[nH]nn1 ZINC000616622564 351086766 /nfs/dbraw/zinc/08/67/66/351086766.db2.gz DWPGZWMMKRYNCN-QMMMGPOBSA-N 0 1 245.308 -0.075 10 0 BBAEMN NS(=O)(=O)N1CCCCC[C@H]1c1nnc[nH]1 ZINC000616623913 351090162 /nfs/dbraw/zinc/09/01/62/351090162.db2.gz NYMIZTPCMRCEEH-ZETCQYMHSA-N 0 1 245.308 -0.075 10 0 BBAEMN NS(=O)(=O)N1CCCCC[C@@H]1c1nn[nH]n1 ZINC000616624280 351091100 /nfs/dbraw/zinc/09/11/00/351091100.db2.gz CXTIDIVZTYJKDX-ZCFIWIBFSA-N 0 1 246.296 -0.680 10 0 BBAEMN NS(=O)(=O)N1CCCCC[C@@H]1c1c[nH]nn1 ZINC000616624347 351091642 /nfs/dbraw/zinc/09/16/42/351091642.db2.gz DWPGZWMMKRYNCN-MRVPVSSYSA-N 0 1 245.308 -0.075 10 0 BBAEMN NS(=O)(=O)N1CCCCC[C@@H]1c1nnc[nH]1 ZINC000616625401 351094059 /nfs/dbraw/zinc/09/40/59/351094059.db2.gz NYMIZTPCMRCEEH-SSDOTTSWSA-N 0 1 245.308 -0.075 10 0 BBAEMN OCC[N@H+]1CCC[C@@H](c2nnn[n-]2)CC1 ZINC000616626639 351106358 /nfs/dbraw/zinc/10/63/58/351106358.db2.gz BRUPHZUDGOZZJQ-MRVPVSSYSA-N 0 1 211.269 -0.239 10 0 BBAEMN OCC[N@@H+]1CCC[C@@H](c2nnn[n-]2)CC1 ZINC000616626639 351106357 /nfs/dbraw/zinc/10/63/57/351106357.db2.gz BRUPHZUDGOZZJQ-MRVPVSSYSA-N 0 1 211.269 -0.239 10 0 BBAEMN OCC[N@H+]1CCC[C@H](c2nnn[n-]2)CC1 ZINC000616626805 351107297 /nfs/dbraw/zinc/10/72/97/351107297.db2.gz BRUPHZUDGOZZJQ-QMMMGPOBSA-N 0 1 211.269 -0.239 10 0 BBAEMN OCC[N@@H+]1CCC[C@H](c2nnn[n-]2)CC1 ZINC000616626805 351107296 /nfs/dbraw/zinc/10/72/96/351107296.db2.gz BRUPHZUDGOZZJQ-QMMMGPOBSA-N 0 1 211.269 -0.239 10 0 BBAEMN NS(=O)(=O)N1CCC[C@@H](c2nc[nH]n2)CC1 ZINC000616627839 351096593 /nfs/dbraw/zinc/09/65/93/351096593.db2.gz IWBMEBKUZSYJAK-SSDOTTSWSA-N 0 1 245.308 -0.422 10 0 BBAEMN NC(=O)N1CCCC[C@H](c2nn[nH]n2)C1 ZINC000616628561 351098586 /nfs/dbraw/zinc/09/85/86/351098586.db2.gz OZRGBDONTXBSTK-LURJTMIESA-N 0 1 210.241 -0.152 10 0 BBAEMN NC(=O)N1CCC[C@H](c2nn[nH]n2)CC1 ZINC000616628574 351098305 /nfs/dbraw/zinc/09/83/05/351098305.db2.gz NFAFKRXIFMHMLP-LURJTMIESA-N 0 1 210.241 -0.152 10 0 BBAEMN CS(=O)(=O)N1CCCC[C@H](c2nn[nH]n2)C1 ZINC000616628724 351098372 /nfs/dbraw/zinc/09/83/72/351098372.db2.gz QPYUADUGORDVAE-ZETCQYMHSA-N 0 1 245.308 -0.271 10 0 BBAEMN NC(=O)N1CCC[C@@H](c2nn[nH]n2)CC1 ZINC000616628895 351099188 /nfs/dbraw/zinc/09/91/88/351099188.db2.gz NFAFKRXIFMHMLP-ZCFIWIBFSA-N 0 1 210.241 -0.152 10 0 BBAEMN NS(=O)(=O)N1CCC[C@@H](c2c[nH]nn2)CC1 ZINC000616628906 351099510 /nfs/dbraw/zinc/09/95/10/351099510.db2.gz NJDMAWKZRUIVKH-SSDOTTSWSA-N 0 1 245.308 -0.422 10 0 BBAEMN CS(=O)(=O)N1CCC[C@@H](c2nn[nH]n2)CC1 ZINC000616629023 343525535 /nfs/dbraw/zinc/52/55/35/343525535.db2.gz PHJCBWMHTGVJIJ-SSDOTTSWSA-N 0 1 245.308 -0.271 10 0 BBAEMN NS(=O)(=O)[C@H]1CCCCN(CCO)C1 ZINC000616629169 351100026 /nfs/dbraw/zinc/10/00/26/351100026.db2.gz PTMJAVUOLYEKMF-QMMMGPOBSA-N 0 1 222.310 -0.878 10 0 BBAEMN NS(=O)(=O)N1CCC[C@H](c2nc[nH]n2)CC1 ZINC000616629969 351101492 /nfs/dbraw/zinc/10/14/92/351101492.db2.gz IWBMEBKUZSYJAK-ZETCQYMHSA-N 0 1 245.308 -0.422 10 0 BBAEMN NS(=O)(=O)N1CCC[C@H](c2c[nH]nn2)CC1 ZINC000616630242 351102772 /nfs/dbraw/zinc/10/27/72/351102772.db2.gz NJDMAWKZRUIVKH-ZETCQYMHSA-N 0 1 245.308 -0.422 10 0 BBAEMN NC(=O)N1CCCC[C@@H](c2nn[nH]n2)C1 ZINC000616630643 351103555 /nfs/dbraw/zinc/10/35/55/351103555.db2.gz OZRGBDONTXBSTK-ZCFIWIBFSA-N 0 1 210.241 -0.152 10 0 BBAEMN CS(=O)(=O)N1CCCC[C@@H](c2nn[nH]n2)C1 ZINC000616630752 351103697 /nfs/dbraw/zinc/10/36/97/351103697.db2.gz QPYUADUGORDVAE-SSDOTTSWSA-N 0 1 245.308 -0.271 10 0 BBAEMN NS(=O)(=O)N1CCCC[C@@H](c2nc[nH]n2)C1 ZINC000616630875 351104703 /nfs/dbraw/zinc/10/47/03/351104703.db2.gz RYCYYDVDPYPIJI-SSDOTTSWSA-N 0 1 245.308 -0.422 10 0 BBAEMN CS(=O)(=O)N1CCC[C@H](c2nn[nH]n2)CC1 ZINC000616631001 351104711 /nfs/dbraw/zinc/10/47/11/351104711.db2.gz PHJCBWMHTGVJIJ-ZETCQYMHSA-N 0 1 245.308 -0.271 10 0 BBAEMN NS(=O)(=O)N1CCCC[C@H](c2nc[nH]n2)C1 ZINC000616631132 351104430 /nfs/dbraw/zinc/10/44/30/351104430.db2.gz RYCYYDVDPYPIJI-ZETCQYMHSA-N 0 1 245.308 -0.422 10 0 BBAEMN NC(=O)c1ccccc1[C@H]1CN(CCO)CCN1 ZINC000616631589 351105530 /nfs/dbraw/zinc/10/55/30/351105530.db2.gz AIBYLKVMFBKVQN-GFCCVEGCSA-N 0 1 249.314 -0.276 10 0 BBAEMN CS(=O)(=O)N1CCC[C@@H]1c1c[nH]nn1 ZINC000616631617 351105248 /nfs/dbraw/zinc/10/52/48/351105248.db2.gz BWLVBCLNTWRGAI-SSDOTTSWSA-N 0 1 216.266 -0.099 10 0 BBAEMN CC(C)(C)[N@H+]1CCN[C@@H](c2nnn[n-]2)C1 ZINC000616631720 351108641 /nfs/dbraw/zinc/10/86/41/351108641.db2.gz BLHWRWRJELOMPV-SSDOTTSWSA-N 0 1 210.285 -0.056 10 0 BBAEMN CCOC(=O)N1CCN[C@H](c2nnc[nH]2)C1 ZINC000616632050 351109693 /nfs/dbraw/zinc/10/96/93/351109693.db2.gz FVFVXZWHWWYDBJ-ZETCQYMHSA-N 0 1 225.252 -0.093 10 0 BBAEMN CCOC(=O)N1CCN[C@H](c2c[nH]nn2)C1 ZINC000616632744 351113821 /nfs/dbraw/zinc/11/38/21/351113821.db2.gz PCRYSFUEJYXMGK-QMMMGPOBSA-N 0 1 225.252 -0.093 10 0 BBAEMN COC(=O)N1CCN[C@H](c2c[nH]nn2)C1 ZINC000616632826 351113842 /nfs/dbraw/zinc/11/38/42/351113842.db2.gz XAJPPHPASJXNHE-ZETCQYMHSA-N 0 1 211.225 -0.483 10 0 BBAEMN CCOC(=O)N1CCN[C@H](c2nn[nH]n2)C1 ZINC000616632914 351113582 /nfs/dbraw/zinc/11/35/82/351113582.db2.gz SEUXYIQLJCCGMB-LURJTMIESA-N 0 1 226.240 -0.698 10 0 BBAEMN CCOC(=O)N1CCN[C@H](CCO)C1 ZINC000616632954 351113838 /nfs/dbraw/zinc/11/38/38/351113838.db2.gz SVVHVNYZAPAWML-MRVPVSSYSA-N 0 1 202.254 -0.201 10 0 BBAEMN CCOC(=O)N1CCN[C@@H](c2nnc[nH]2)C1 ZINC000616632957 351113640 /nfs/dbraw/zinc/11/36/40/351113640.db2.gz FVFVXZWHWWYDBJ-SSDOTTSWSA-N 0 1 225.252 -0.093 10 0 BBAEMN CS(=O)(=O)N1CCC[C@@H]1c1nnc[nH]1 ZINC000616633296 351114689 /nfs/dbraw/zinc/11/46/89/351114689.db2.gz OTHALEPLXOHBDU-ZCFIWIBFSA-N 0 1 216.266 -0.099 10 0 BBAEMN CCOC(=O)N1CCN[C@@H](c2c[nH]nn2)C1 ZINC000616633310 351115024 /nfs/dbraw/zinc/11/50/24/351115024.db2.gz PCRYSFUEJYXMGK-MRVPVSSYSA-N 0 1 225.252 -0.093 10 0 BBAEMN CCOC(=O)N1CCN[C@@H](c2nn[nH]n2)C1 ZINC000616633370 351115126 /nfs/dbraw/zinc/11/51/26/351115126.db2.gz SEUXYIQLJCCGMB-ZCFIWIBFSA-N 0 1 226.240 -0.698 10 0 BBAEMN CCOC(=O)N1CCN[C@@H](CCO)C1 ZINC000616633384 351115182 /nfs/dbraw/zinc/11/51/82/351115182.db2.gz SVVHVNYZAPAWML-QMMMGPOBSA-N 0 1 202.254 -0.201 10 0 BBAEMN NC(=O)c1ccccc1[C@@H]1CN(CCO)CCN1 ZINC000616633441 343528573 /nfs/dbraw/zinc/52/85/73/343528573.db2.gz AIBYLKVMFBKVQN-LBPRGKRZSA-N 0 1 249.314 -0.276 10 0 BBAEMN COC(=O)N1CCN[C@@H](c2c[nH]nn2)C1 ZINC000616633450 351115397 /nfs/dbraw/zinc/11/53/97/351115397.db2.gz XAJPPHPASJXNHE-SSDOTTSWSA-N 0 1 211.225 -0.483 10 0 BBAEMN OCCN1CCN[C@H](c2ccnnc2)C1 ZINC000616633451 351115559 /nfs/dbraw/zinc/11/55/59/351115559.db2.gz APFMIEISUVPQHK-JTQLQIEISA-N 0 1 208.265 -0.585 10 0 BBAEMN CC(C)(C)[N@H+]1CCN[C@H](c2nnn[n-]2)C1 ZINC000616633496 351115572 /nfs/dbraw/zinc/11/55/72/351115572.db2.gz BLHWRWRJELOMPV-ZETCQYMHSA-N 0 1 210.285 -0.056 10 0 BBAEMN Nc1cccc([C@@H]2CN(CCO)CCN2)n1 ZINC000616633903 351115975 /nfs/dbraw/zinc/11/59/75/351115975.db2.gz GODKWJBPIZDMKF-JTQLQIEISA-N 0 1 222.292 -0.398 10 0 BBAEMN Nc1ncccc1[C@@H]1CN(CCO)CCN1 ZINC000616634790 351117894 /nfs/dbraw/zinc/11/78/94/351117894.db2.gz YSQPKHQXXNXQCU-JTQLQIEISA-N 0 1 222.292 -0.398 10 0 BBAEMN OCCN1CCN[C@H](c2cncnc2)C1 ZINC000616634829 351117940 /nfs/dbraw/zinc/11/79/40/351117940.db2.gz ZYMDZSIECVKDOV-JTQLQIEISA-N 0 1 208.265 -0.585 10 0 BBAEMN NS(=O)(=O)N1CCNC[C@@H]1c1ccccn1 ZINC000616635121 351118711 /nfs/dbraw/zinc/11/87/11/351118711.db2.gz BLRQPLRLZWJJMO-SECBINFHSA-N 0 1 242.304 -0.769 10 0 BBAEMN COC(=O)N1CCNC[C@H]1c1nnc[nH]1 ZINC000616635692 351109226 /nfs/dbraw/zinc/10/92/26/351109226.db2.gz KJUZEDKWEGCWCF-LURJTMIESA-N 0 1 211.225 -0.483 10 0 BBAEMN CC(C)(C)[C@@H]1CN(S(N)(=O)=O)CCN1 ZINC000616635860 343528291 /nfs/dbraw/zinc/52/82/91/343528291.db2.gz WABOGLOJKIYIOY-ZETCQYMHSA-N 0 1 221.326 -0.490 10 0 BBAEMN CS(=O)(=O)N1CCN[C@H](c2cnc[nH]2)C1 ZINC000616635928 385818137 /nfs/dbraw/zinc/81/81/37/385818137.db2.gz YCGPBJCKXMHNDO-QMMMGPOBSA-N 0 1 230.293 -0.684 10 0 BBAEMN Nc1cc([C@@H]2C[NH2+]CCN2C(=O)[O-])[nH]n1 ZINC000616636158 411945991 /nfs/dbraw/zinc/94/59/91/411945991.db2.gz PSDUVEBSYSJGBU-LURJTMIESA-N 0 1 211.225 -0.384 10 0 BBAEMN CCOC(=O)N1CCNC[C@@H]1CCO ZINC000616636296 351124486 /nfs/dbraw/zinc/12/44/86/351124486.db2.gz IBVFMSCVWDPKGL-QMMMGPOBSA-N 0 1 202.254 -0.201 10 0 BBAEMN COC(=O)N1CCNC[C@@H]1c1nnc[nH]1 ZINC000616636367 351125773 /nfs/dbraw/zinc/12/57/73/351125773.db2.gz KJUZEDKWEGCWCF-ZCFIWIBFSA-N 0 1 211.225 -0.483 10 0 BBAEMN CC(C)N1CCNC[C@H]1S(C)(=O)=O ZINC000616636500 351127199 /nfs/dbraw/zinc/12/71/99/351127199.db2.gz CGNCXZZDPJKSMP-MRVPVSSYSA-N 0 1 206.311 -0.329 10 0 BBAEMN CCOC(=O)N1CCNC[C@H]1c1nn[n-]n1 ZINC000616636688 351127008 /nfs/dbraw/zinc/12/70/08/351127008.db2.gz GTZXQJUPBRANEK-LURJTMIESA-N 0 1 226.240 -0.698 10 0 BBAEMN Nc1n[nH]cc1[C@@H]1C[NH2+]CCN1C(=O)[O-] ZINC000616636772 411985910 /nfs/dbraw/zinc/98/59/10/411985910.db2.gz YPDDZMJRIRDSOE-LURJTMIESA-N 0 1 211.225 -0.384 10 0 BBAEMN CCOC(=O)N1CC[NH2+]C[C@@H]1c1nnn[n-]1 ZINC000616636942 351130329 /nfs/dbraw/zinc/13/03/29/351130329.db2.gz GTZXQJUPBRANEK-ZCFIWIBFSA-N 0 1 226.240 -0.698 10 0 BBAEMN Nc1cc([C@H]2C[NH2+]CCN2C(=O)[O-])[nH]n1 ZINC000616637050 411948665 /nfs/dbraw/zinc/94/86/65/411948665.db2.gz PSDUVEBSYSJGBU-ZCFIWIBFSA-N 0 1 211.225 -0.384 10 0 BBAEMN Nc1n[nH]cc1[C@H]1C[NH2+]CCN1C(=O)[O-] ZINC000616637753 411987798 /nfs/dbraw/zinc/98/77/98/411987798.db2.gz YPDDZMJRIRDSOE-ZCFIWIBFSA-N 0 1 211.225 -0.384 10 0 BBAEMN CCOC(=O)N1CCNC[C@H]1c1nnc[nH]1 ZINC000616637828 351135791 /nfs/dbraw/zinc/13/57/91/351135791.db2.gz RBFDLDUFONFCRO-ZETCQYMHSA-N 0 1 225.252 -0.093 10 0 BBAEMN CCOC(=O)N1CCNC[C@@H]1c1c[nH]nn1 ZINC000616637927 351136590 /nfs/dbraw/zinc/13/65/90/351136590.db2.gz SKKOCDPFWGSXST-MRVPVSSYSA-N 0 1 225.252 -0.093 10 0 BBAEMN CCOC(=O)N1CCNC[C@H]1c1c[nH]nn1 ZINC000616637963 351136371 /nfs/dbraw/zinc/13/63/71/351136371.db2.gz SKKOCDPFWGSXST-QMMMGPOBSA-N 0 1 225.252 -0.093 10 0 BBAEMN NS(=O)(=O)N1CCNC[C@H]1c1ccccn1 ZINC000616637990 351137845 /nfs/dbraw/zinc/13/78/45/351137845.db2.gz BLRQPLRLZWJJMO-VIFPVBQESA-N 0 1 242.304 -0.769 10 0 BBAEMN NC(=O)N1CCNC[C@@H]1c1ccnc(N)c1 ZINC000616638014 411976007 /nfs/dbraw/zinc/97/60/07/411976007.db2.gz FGVRGFYGLAZERI-MRVPVSSYSA-N 0 1 221.264 -0.311 10 0 BBAEMN CS(=O)(=O)N1CCNC[C@@H]1c1cnc[nH]1 ZINC000616638109 351137239 /nfs/dbraw/zinc/13/72/39/351137239.db2.gz GTJOPVJWXPJXSH-MRVPVSSYSA-N 0 1 230.293 -0.684 10 0 BBAEMN NC(=O)N1CCNC[C@H]1c1ccnc(N)c1 ZINC000616638130 411977482 /nfs/dbraw/zinc/97/74/82/411977482.db2.gz FGVRGFYGLAZERI-QMMMGPOBSA-N 0 1 221.264 -0.311 10 0 BBAEMN CS(=O)(=O)N1CCNC[C@H]1c1cnc[nH]1 ZINC000616638187 351138287 /nfs/dbraw/zinc/13/82/87/351138287.db2.gz GTJOPVJWXPJXSH-QMMMGPOBSA-N 0 1 230.293 -0.684 10 0 BBAEMN CC(C)(C)N1CC[NH2+]C[C@@H]1c1nn[n-]n1 ZINC000616638397 351139871 /nfs/dbraw/zinc/13/98/71/351139871.db2.gz YRSIDIYLWWCUMH-SSDOTTSWSA-N 0 1 210.285 -0.056 10 0 BBAEMN CC(C)(C)N1CCNC[C@H]1S(N)(=O)=O ZINC000616638534 351139606 /nfs/dbraw/zinc/13/96/06/351139606.db2.gz XICGYRWQEFKTFT-SSDOTTSWSA-N 0 1 221.326 -0.695 10 0 BBAEMN CC(C)(C)N1CC[NH2+]C[C@H]1c1nn[n-]n1 ZINC000616638569 351140553 /nfs/dbraw/zinc/14/05/53/351140553.db2.gz YRSIDIYLWWCUMH-ZETCQYMHSA-N 0 1 210.285 -0.056 10 0 BBAEMN CCOC(=O)N1CCOC[C@@H]1c1nn[nH]n1 ZINC000616638739 351139924 /nfs/dbraw/zinc/13/99/24/351139924.db2.gz GDDYBMHRMZONDQ-ZCFIWIBFSA-N 0 1 227.224 -0.271 10 0 BBAEMN NC(=O)c1ccc([C@@H]2CNCCN2C(N)=O)cc1 ZINC000616638899 351141881 /nfs/dbraw/zinc/14/18/81/351141881.db2.gz MWWZYDXGCZODJI-JTQLQIEISA-N 0 1 248.286 -0.190 10 0 BBAEMN NS(=O)(=O)N1CCNC[C@H]1C(F)(F)F ZINC000616639223 351141485 /nfs/dbraw/zinc/14/14/85/351141485.db2.gz QUYSCSKIIZXVFU-BYPYZUCNSA-N 0 1 233.215 -0.974 10 0 BBAEMN NC(=O)c1ccc([C@H]2CNCCN2C(N)=O)cc1 ZINC000616639426 351144151 /nfs/dbraw/zinc/14/41/51/351144151.db2.gz MWWZYDXGCZODJI-SNVBAGLBSA-N 0 1 248.286 -0.190 10 0 BBAEMN NS(=O)(=O)N1CCNC[C@@H]1C(F)(F)F ZINC000616639555 351144031 /nfs/dbraw/zinc/14/40/31/351144031.db2.gz QUYSCSKIIZXVFU-SCSAIBSYSA-N 0 1 233.215 -0.974 10 0 BBAEMN COC(=O)N1CCOC[C@H]1c1nnc[nH]1 ZINC000616640077 351144877 /nfs/dbraw/zinc/14/48/77/351144877.db2.gz WBXJCBAEZCGHET-LURJTMIESA-N 0 1 212.209 -0.056 10 0 BBAEMN COC(=O)N1CCOC[C@H]1c1nn[nH]n1 ZINC000616640188 351145564 /nfs/dbraw/zinc/14/55/64/351145564.db2.gz WTQXYEOPNHDAIR-YFKPBYRVSA-N 0 1 213.197 -0.661 10 0 BBAEMN COC(=O)N1CCOC[C@H]1c1c[nH]nn1 ZINC000616640388 343529841 /nfs/dbraw/zinc/52/98/41/343529841.db2.gz ZJIFVTATANNPKN-ZETCQYMHSA-N 0 1 212.209 -0.056 10 0 BBAEMN COC(=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000616640509 411408259 /nfs/dbraw/zinc/40/82/59/411408259.db2.gz WBXJCBAEZCGHET-ZCFIWIBFSA-N 0 1 212.209 -0.056 10 0 BBAEMN COC(=O)N1CCOC[C@@H]1c1nn[nH]n1 ZINC000616640529 398216277 /nfs/dbraw/zinc/21/62/77/398216277.db2.gz WTQXYEOPNHDAIR-RXMQYKEDSA-N 0 1 213.197 -0.661 10 0 BBAEMN COC(=O)N1CCOC[C@@H]1c1c[nH]nn1 ZINC000616640675 385864997 /nfs/dbraw/zinc/86/49/97/385864997.db2.gz ZJIFVTATANNPKN-SSDOTTSWSA-N 0 1 212.209 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000616640964 351147047 /nfs/dbraw/zinc/14/70/47/351147047.db2.gz DXOWMBIQIKPFJU-ZCFIWIBFSA-N 0 1 232.265 -0.862 10 0 BBAEMN CCOC(=O)N1CCOC[C@H]1c1nn[nH]n1 ZINC000616641231 351148124 /nfs/dbraw/zinc/14/81/24/351148124.db2.gz GDDYBMHRMZONDQ-LURJTMIESA-N 0 1 227.224 -0.271 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@@H]1c1c[nH]nn1 ZINC000616641498 351148573 /nfs/dbraw/zinc/14/85/73/351148573.db2.gz KXNGPLYOROEFEK-SSDOTTSWSA-N 0 1 232.265 -0.862 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@@H]1c1cnc[nH]1 ZINC000616641872 343529381 /nfs/dbraw/zinc/52/93/81/343529381.db2.gz PUYIHMLSPISGDJ-MRVPVSSYSA-N 0 1 231.277 -0.257 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@H]1c1nnc[nH]1 ZINC000616642120 351153069 /nfs/dbraw/zinc/15/30/69/351153069.db2.gz DXOWMBIQIKPFJU-LURJTMIESA-N 0 1 232.265 -0.862 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@H]1c1c[nH]nn1 ZINC000616642437 351152832 /nfs/dbraw/zinc/15/28/32/351152832.db2.gz KXNGPLYOROEFEK-ZETCQYMHSA-N 0 1 232.265 -0.862 10 0 BBAEMN CCOC(=O)N1CCO[C@H](c2nn[nH]n2)C1 ZINC000616643162 351155398 /nfs/dbraw/zinc/15/53/98/351155398.db2.gz CXCRJJNTOSKNSG-LURJTMIESA-N 0 1 227.224 -0.271 10 0 BBAEMN COC(=O)N1CCO[C@H](c2nn[nH]n2)C1 ZINC000616643498 351157259 /nfs/dbraw/zinc/15/72/59/351157259.db2.gz QBJJCCOIEURNLG-YFKPBYRVSA-N 0 1 213.197 -0.661 10 0 BBAEMN COC(=O)N1CCO[C@H](c2nnc[nH]2)C1 ZINC000616643528 351156739 /nfs/dbraw/zinc/15/67/39/351156739.db2.gz RAOYLQNOQNVGEK-LURJTMIESA-N 0 1 212.209 -0.056 10 0 BBAEMN COC(=O)N1CCO[C@H](c2c[nH]nn2)C1 ZINC000616643727 351157612 /nfs/dbraw/zinc/15/76/12/351157612.db2.gz XZDWVPXTUYUIDW-ZETCQYMHSA-N 0 1 212.209 -0.056 10 0 BBAEMN CS(=O)(=O)N1CCO[C@H](c2nnc[nH]2)C1 ZINC000616644136 351161590 /nfs/dbraw/zinc/16/15/90/351161590.db2.gz PRKQWJDALBGBPX-LURJTMIESA-N 0 1 232.265 -0.862 10 0 BBAEMN N[C@@H]1CN(S(=O)(=O)c2ccccc2)CCO1 ZINC000616644161 343530697 /nfs/dbraw/zinc/53/06/97/343530697.db2.gz RMSLRYUZCYAJRG-JTQLQIEISA-N 0 1 242.300 -0.008 10 0 BBAEMN CS(=O)(=O)N1CCO[C@H](c2cnc[nH]2)C1 ZINC000616644317 351163347 /nfs/dbraw/zinc/16/33/47/351163347.db2.gz WEFWYZIKXRRNQD-QMMMGPOBSA-N 0 1 231.277 -0.257 10 0 BBAEMN CS(=O)(=O)N1CCO[C@H](c2c[nH]nn2)C1 ZINC000616644470 351163409 /nfs/dbraw/zinc/16/34/09/351163409.db2.gz YHPODPPEJWZRIZ-ZETCQYMHSA-N 0 1 232.265 -0.862 10 0 BBAEMN OCCN1CCCOC[C@H]1c1c[nH]nn1 ZINC000616644966 343530575 /nfs/dbraw/zinc/53/05/75/343530575.db2.gz KTRJYARDYXLMLR-VIFPVBQESA-N 0 1 212.253 -0.440 10 0 BBAEMN OCCN1CCCOC[C@@H]1c1c[nH]nn1 ZINC000616645410 351167803 /nfs/dbraw/zinc/16/78/03/351167803.db2.gz KTRJYARDYXLMLR-SECBINFHSA-N 0 1 212.253 -0.440 10 0 BBAEMN OCCN1CCCOC[C@H]1c1nnc[nH]1 ZINC000616645924 351169847 /nfs/dbraw/zinc/16/98/47/351169847.db2.gz QRPHKJGZDYLIOH-QMMMGPOBSA-N 0 1 212.253 -0.440 10 0 BBAEMN CS(=O)(=O)N1CCO[C@@H](c2nnc[nH]2)C1 ZINC000616646373 351170749 /nfs/dbraw/zinc/17/07/49/351170749.db2.gz PRKQWJDALBGBPX-ZCFIWIBFSA-N 0 1 232.265 -0.862 10 0 BBAEMN OCCN1CCCOC[C@@H]1c1nnc[nH]1 ZINC000616646566 351171221 /nfs/dbraw/zinc/17/12/21/351171221.db2.gz QRPHKJGZDYLIOH-MRVPVSSYSA-N 0 1 212.253 -0.440 10 0 BBAEMN NC(=O)N1CCCOC[C@@H]1c1c[nH]nn1 ZINC000616646782 351171959 /nfs/dbraw/zinc/17/19/59/351171959.db2.gz BAUKYCQWQDLWNS-SSDOTTSWSA-N 0 1 211.225 -0.353 10 0 BBAEMN NC(=O)N1CCCOC[C@H]1c1c[nH]nn1 ZINC000616647168 351165044 /nfs/dbraw/zinc/16/50/44/351165044.db2.gz BAUKYCQWQDLWNS-ZETCQYMHSA-N 0 1 211.225 -0.353 10 0 BBAEMN CS(=O)(=O)N1CCO[C@@H](c2cnc[nH]2)C1 ZINC000616647392 351174179 /nfs/dbraw/zinc/17/41/79/351174179.db2.gz WEFWYZIKXRRNQD-MRVPVSSYSA-N 0 1 231.277 -0.257 10 0 BBAEMN CS(=O)(=O)N1CCO[C@@H](c2c[nH]nn2)C1 ZINC000616647438 351174146 /nfs/dbraw/zinc/17/41/46/351174146.db2.gz YHPODPPEJWZRIZ-SSDOTTSWSA-N 0 1 232.265 -0.862 10 0 BBAEMN CC(=O)N1CCCOC[C@@H]1c1nn[nH]n1 ZINC000616647538 351174054 /nfs/dbraw/zinc/17/40/54/351174054.db2.gz GOPBOYGXDGKZRN-SSDOTTSWSA-N 0 1 211.225 -0.490 10 0 BBAEMN CC(=O)N1CCCOC[C@H]1c1nn[nH]n1 ZINC000616647794 351175033 /nfs/dbraw/zinc/17/50/33/351175033.db2.gz GOPBOYGXDGKZRN-ZETCQYMHSA-N 0 1 211.225 -0.490 10 0 BBAEMN NC(=O)N1CCCOC[C@@H]1c1nn[nH]n1 ZINC000616648319 411411370 /nfs/dbraw/zinc/41/13/70/411411370.db2.gz LSMVEVOKNYYKAG-RXMQYKEDSA-N 0 1 212.213 -0.958 10 0 BBAEMN NC(=O)N1CCCOC[C@H]1c1nn[nH]n1 ZINC000616648412 386167111 /nfs/dbraw/zinc/16/71/11/386167111.db2.gz LSMVEVOKNYYKAG-YFKPBYRVSA-N 0 1 212.213 -0.958 10 0 BBAEMN CS(=O)(=O)N1CCCOC[C@@H]1c1c[nH]nn1 ZINC000616648509 351176397 /nfs/dbraw/zinc/17/63/97/351176397.db2.gz ONEBLZMMKSUPMG-MRVPVSSYSA-N 0 1 246.292 -0.472 10 0 BBAEMN CS(=O)(=O)N1CCCOC[C@H]1c1c[nH]nn1 ZINC000616648553 351176525 /nfs/dbraw/zinc/17/65/25/351176525.db2.gz ONEBLZMMKSUPMG-QMMMGPOBSA-N 0 1 246.292 -0.472 10 0 BBAEMN CS(=O)(=O)N1CCCOC[C@@H]1c1nnc[nH]1 ZINC000616648594 351176512 /nfs/dbraw/zinc/17/65/12/351176512.db2.gz PWYMYMMFQJDKIQ-SSDOTTSWSA-N 0 1 246.292 -0.472 10 0 BBAEMN COC(=O)N1CCCOC[C@@H]1c1nn[nH]n1 ZINC000616648992 411411241 /nfs/dbraw/zinc/41/12/41/411411241.db2.gz ZZARUFROWUBVGP-ZCFIWIBFSA-N 0 1 227.224 -0.271 10 0 BBAEMN CS(=O)(=O)N1CCCOC[C@H]1c1nnc[nH]1 ZINC000616649100 351177672 /nfs/dbraw/zinc/17/76/72/351177672.db2.gz PWYMYMMFQJDKIQ-ZETCQYMHSA-N 0 1 246.292 -0.472 10 0 BBAEMN NC(=O)N1CCCOC[C@H]1c1nnc[nH]1 ZINC000616649767 351180363 /nfs/dbraw/zinc/18/03/63/351180363.db2.gz YJNISCTZLHOORK-LURJTMIESA-N 0 1 211.225 -0.353 10 0 BBAEMN NC(=O)N1CCCOC[C@@H]1c1nnc[nH]1 ZINC000616649772 351180380 /nfs/dbraw/zinc/18/03/80/351180380.db2.gz YJNISCTZLHOORK-ZCFIWIBFSA-N 0 1 211.225 -0.353 10 0 BBAEMN CCOC(=O)[C@@H]1CN(CCO)CCCO1 ZINC000616649869 351180418 /nfs/dbraw/zinc/18/04/18/351180418.db2.gz MPIAJAMXQBIJBC-VIFPVBQESA-N 0 1 217.265 -0.367 10 0 BBAEMN COC(=O)N1CCCOC[C@H]1c1nn[nH]n1 ZINC000616650208 351173564 /nfs/dbraw/zinc/17/35/64/351173564.db2.gz ZZARUFROWUBVGP-LURJTMIESA-N 0 1 227.224 -0.271 10 0 BBAEMN CC(=O)N1CCCO[C@H](c2nn[nH]n2)C1 ZINC000616650228 351173475 /nfs/dbraw/zinc/17/34/75/351173475.db2.gz AVVZZYPVZINURJ-ZETCQYMHSA-N 0 1 211.225 -0.490 10 0 BBAEMN NC(=O)N1CCCO[C@H](c2nn[nH]n2)C1 ZINC000616650248 351173156 /nfs/dbraw/zinc/17/31/56/351173156.db2.gz CAPDPJIAVUYDIZ-YFKPBYRVSA-N 0 1 212.213 -0.958 10 0 BBAEMN CS(=O)(=O)N1CCCO[C@H](c2c[nH]nn2)C1 ZINC000616650562 351184412 /nfs/dbraw/zinc/18/44/12/351184412.db2.gz HBLZEPCMHCPNQE-QMMMGPOBSA-N 0 1 246.292 -0.472 10 0 BBAEMN NC(=O)N1CCCO[C@H](c2nnc[nH]2)C1 ZINC000616650771 351185272 /nfs/dbraw/zinc/18/52/72/351185272.db2.gz KRIOEEAPOGSPPH-LURJTMIESA-N 0 1 211.225 -0.353 10 0 BBAEMN COC(=O)N1CCCO[C@H](c2nn[nH]n2)C1 ZINC000616650884 343531028 /nfs/dbraw/zinc/53/10/28/343531028.db2.gz IDCCMHRVINXYLC-LURJTMIESA-N 0 1 227.224 -0.271 10 0 BBAEMN CS(=O)(=O)N1CCCO[C@H](c2nnc[nH]2)C1 ZINC000616651361 351181590 /nfs/dbraw/zinc/18/15/90/351181590.db2.gz RDWKGRVGWLQYJW-ZETCQYMHSA-N 0 1 246.292 -0.472 10 0 BBAEMN NC(=O)N1CCCO[C@H](c2c[nH]nn2)C1 ZINC000616651421 351182565 /nfs/dbraw/zinc/18/25/65/351182565.db2.gz TVEHIKHCVURDPC-ZETCQYMHSA-N 0 1 211.225 -0.353 10 0 BBAEMN COC(=O)N1CCCO[C@@H](c2nn[nH]n2)C1 ZINC000616651656 351183485 /nfs/dbraw/zinc/18/34/85/351183485.db2.gz IDCCMHRVINXYLC-ZCFIWIBFSA-N 0 1 227.224 -0.271 10 0 BBAEMN CN[C@@H]1CN(S(C)(=O)=O)CCCO1 ZINC000616651743 351188916 /nfs/dbraw/zinc/18/89/16/351188916.db2.gz WZNRRETWKTZFMW-ZETCQYMHSA-N 0 1 208.283 -0.786 10 0 BBAEMN OCC[N@H+]1CCCC[C@@H](c2nnn[n-]2)C1 ZINC000616651870 351188871 /nfs/dbraw/zinc/18/88/71/351188871.db2.gz BAHJMPKNEWXTPJ-MRVPVSSYSA-N 0 1 211.269 -0.239 10 0 BBAEMN OCC[N@@H+]1CCCC[C@@H](c2nnn[n-]2)C1 ZINC000616651870 351188870 /nfs/dbraw/zinc/18/88/70/351188870.db2.gz BAHJMPKNEWXTPJ-MRVPVSSYSA-N 0 1 211.269 -0.239 10 0 BBAEMN OCCN1CCN[C@@H](c2ccnnc2)C1 ZINC000616651959 351190225 /nfs/dbraw/zinc/19/02/25/351190225.db2.gz APFMIEISUVPQHK-SNVBAGLBSA-N 0 1 208.265 -0.585 10 0 BBAEMN OCCN1CCCO[C@@H](c2cnno2)C1 ZINC000616651986 351189909 /nfs/dbraw/zinc/18/99/09/351189909.db2.gz CIPSZXRIGIATMU-SECBINFHSA-N 0 1 213.237 -0.175 10 0 BBAEMN NS(=O)(=O)N1CCCO[C@H](c2cnc[nH]2)C1 ZINC000616652009 351189874 /nfs/dbraw/zinc/18/98/74/351189874.db2.gz SDQMKXYLSQVPEU-QMMMGPOBSA-N 0 1 246.292 -0.623 10 0 BBAEMN Nc1n[nH]cc1[C@H]1CN(CCO)CCCO1 ZINC000616653294 411988204 /nfs/dbraw/zinc/98/82/04/411988204.db2.gz LEIJKFHTHHTQDY-SECBINFHSA-N 0 1 226.280 -0.252 10 0 BBAEMN CCOC(=O)[C@H]1CN(CCO)CCCO1 ZINC000616653350 351188129 /nfs/dbraw/zinc/18/81/29/351188129.db2.gz MPIAJAMXQBIJBC-SECBINFHSA-N 0 1 217.265 -0.367 10 0 BBAEMN NS(=O)(=O)N1CCCOC[C@H]1c1cnc[nH]1 ZINC000616653459 351188289 /nfs/dbraw/zinc/18/82/89/351188289.db2.gz WPIBUVVWWNOGLR-QMMMGPOBSA-N 0 1 246.292 -0.623 10 0 BBAEMN Nc1cccc([C@H]2CN(CCO)CCN2)n1 ZINC000616653727 351193933 /nfs/dbraw/zinc/19/39/33/351193933.db2.gz GODKWJBPIZDMKF-SNVBAGLBSA-N 0 1 222.292 -0.398 10 0 BBAEMN CC(=O)N1CCCO[C@@H](c2nn[nH]n2)C1 ZINC000616654415 351195950 /nfs/dbraw/zinc/19/59/50/351195950.db2.gz AVVZZYPVZINURJ-SSDOTTSWSA-N 0 1 211.225 -0.490 10 0 BBAEMN CC(=O)N1CCCO[C@@H](c2nn[n-]n2)C1 ZINC000616654415 351195948 /nfs/dbraw/zinc/19/59/48/351195948.db2.gz AVVZZYPVZINURJ-SSDOTTSWSA-N 0 1 211.225 -0.490 10 0 BBAEMN NC(=O)N1CCCO[C@@H](c2nn[nH]n2)C1 ZINC000616654438 351195543 /nfs/dbraw/zinc/19/55/43/351195543.db2.gz CAPDPJIAVUYDIZ-RXMQYKEDSA-N 0 1 212.213 -0.958 10 0 BBAEMN NC(=O)N1CCCO[C@@H](c2nn[n-]n2)C1 ZINC000616654438 351195540 /nfs/dbraw/zinc/19/55/40/351195540.db2.gz CAPDPJIAVUYDIZ-RXMQYKEDSA-N 0 1 212.213 -0.958 10 0 BBAEMN CS(=O)(=O)N1CCCO[C@@H](c2c[nH]nn2)C1 ZINC000616654533 351196288 /nfs/dbraw/zinc/19/62/88/351196288.db2.gz HBLZEPCMHCPNQE-MRVPVSSYSA-N 0 1 246.292 -0.472 10 0 BBAEMN NC(=O)N1CCCO[C@@H](c2nnc[nH]2)C1 ZINC000616654641 351196783 /nfs/dbraw/zinc/19/67/83/351196783.db2.gz KRIOEEAPOGSPPH-ZCFIWIBFSA-N 0 1 211.225 -0.353 10 0 BBAEMN NS(=O)(=O)[C@@H]1CCCCN(CCO)C1 ZINC000616654855 351191896 /nfs/dbraw/zinc/19/18/96/351191896.db2.gz PTMJAVUOLYEKMF-MRVPVSSYSA-N 0 1 222.310 -0.878 10 0 BBAEMN CS(=O)(=O)N1CCCO[C@@H](c2nnc[nH]2)C1 ZINC000616655052 351191947 /nfs/dbraw/zinc/19/19/47/351191947.db2.gz RDWKGRVGWLQYJW-SSDOTTSWSA-N 0 1 246.292 -0.472 10 0 BBAEMN NC(=O)N1CCCO[C@@H](c2c[nH]nn2)C1 ZINC000616655127 351192879 /nfs/dbraw/zinc/19/28/79/351192879.db2.gz TVEHIKHCVURDPC-SSDOTTSWSA-N 0 1 211.225 -0.353 10 0 BBAEMN CC(C)(C)[C@H]1CN(S(N)(=O)=O)CCN1 ZINC000616655157 351192738 /nfs/dbraw/zinc/19/27/38/351192738.db2.gz WABOGLOJKIYIOY-SSDOTTSWSA-N 0 1 221.326 -0.490 10 0 BBAEMN OCCN1CCOCC[C@@H]1c1nnc[nH]1 ZINC000616655290 351192709 /nfs/dbraw/zinc/19/27/09/351192709.db2.gz BJZAEKHJUVESDV-MRVPVSSYSA-N 0 1 212.253 -0.440 10 0 BBAEMN CN[C@H]1CN(S(C)(=O)=O)CCCO1 ZINC000616655301 351192945 /nfs/dbraw/zinc/19/29/45/351192945.db2.gz WZNRRETWKTZFMW-SSDOTTSWSA-N 0 1 208.283 -0.786 10 0 BBAEMN CS(=O)(=O)N1CCN[C@@H](c2cnc[nH]2)C1 ZINC000616655702 351200368 /nfs/dbraw/zinc/20/03/68/351200368.db2.gz YCGPBJCKXMHNDO-MRVPVSSYSA-N 0 1 230.293 -0.684 10 0 BBAEMN OCCN1CCOCC[C@H]1c1nnc[nH]1 ZINC000616655781 351201095 /nfs/dbraw/zinc/20/10/95/351201095.db2.gz BJZAEKHJUVESDV-QMMMGPOBSA-N 0 1 212.253 -0.440 10 0 BBAEMN NC(=O)N1CCOCC[C@H]1c1c[nH]nn1 ZINC000616656104 351201816 /nfs/dbraw/zinc/20/18/16/351201816.db2.gz JEAPBTBQRRQBCE-ZETCQYMHSA-N 0 1 211.225 -0.353 10 0 BBAEMN NC(=O)N1CCOCC[C@@H]1c1nn[nH]n1 ZINC000616656441 351202474 /nfs/dbraw/zinc/20/24/74/351202474.db2.gz ASPPILXKEFOWFZ-RXMQYKEDSA-N 0 1 212.213 -0.958 10 0 BBAEMN OCCN1CCOCC[C@@H]1c1c[nH]nn1 ZINC000616656622 351196407 /nfs/dbraw/zinc/19/64/07/351196407.db2.gz WBZNNFXCLIDYFQ-SECBINFHSA-N 0 1 212.253 -0.440 10 0 BBAEMN CC(=O)N1CCOCC[C@H]1c1nn[nH]n1 ZINC000616656892 351197203 /nfs/dbraw/zinc/19/72/03/351197203.db2.gz POMOPJKJDWBILF-ZETCQYMHSA-N 0 1 211.225 -0.490 10 0 BBAEMN NC(=O)N1CCOCC[C@@H]1c1c[nH]nn1 ZINC000616657072 351197270 /nfs/dbraw/zinc/19/72/70/351197270.db2.gz JEAPBTBQRRQBCE-SSDOTTSWSA-N 0 1 211.225 -0.353 10 0 BBAEMN COC(=O)N1CCOC[C@H](c2cnn[nH]2)C1 ZINC000616657205 351197921 /nfs/dbraw/zinc/19/79/21/351197921.db2.gz CIZWBYDKFQTWOS-SSDOTTSWSA-N 0 1 226.236 -0.013 10 0 BBAEMN COC(=O)N1CCOC[C@H](c2c[nH]nn2)C1 ZINC000616657205 351197918 /nfs/dbraw/zinc/19/79/18/351197918.db2.gz CIZWBYDKFQTWOS-SSDOTTSWSA-N 0 1 226.236 -0.013 10 0 BBAEMN COC(=O)N1CCOC[C@H](c2nn[nH]n2)C1 ZINC000616657232 351198438 /nfs/dbraw/zinc/19/84/38/351198438.db2.gz CSVONTQDDWJOCH-ZCFIWIBFSA-N 0 1 227.224 -0.618 10 0 BBAEMN OCCN1CCOCC[C@H]1c1c[nH]nn1 ZINC000616657331 351198121 /nfs/dbraw/zinc/19/81/21/351198121.db2.gz WBZNNFXCLIDYFQ-VIFPVBQESA-N 0 1 212.253 -0.440 10 0 BBAEMN NC(=O)N1CCOCC[C@H]1c1nn[nH]n1 ZINC000616657346 351197935 /nfs/dbraw/zinc/19/79/35/351197935.db2.gz ASPPILXKEFOWFZ-YFKPBYRVSA-N 0 1 212.213 -0.958 10 0 BBAEMN CC(=O)N1CCOCC[C@@H]1c1nn[nH]n1 ZINC000616657805 351199557 /nfs/dbraw/zinc/19/95/57/351199557.db2.gz POMOPJKJDWBILF-SSDOTTSWSA-N 0 1 211.225 -0.490 10 0 BBAEMN CS(=O)(=O)N1CCOCC[C@@H]1c1c[nH]nn1 ZINC000616657807 351199818 /nfs/dbraw/zinc/19/98/18/351199818.db2.gz POYOCOONGBYCHD-MRVPVSSYSA-N 0 1 246.292 -0.472 10 0 BBAEMN OCCN1CCOC[C@H](c2cncnc2)C1 ZINC000616657979 351199907 /nfs/dbraw/zinc/19/99/07/351199907.db2.gz ADUGOFNQBXHEGN-LLVKDONJSA-N 0 1 223.276 -0.115 10 0 BBAEMN OCCN1CCOC[C@H](c2c[nH]cn2)C1 ZINC000616658032 351199794 /nfs/dbraw/zinc/19/97/94/351199794.db2.gz ASJSVDYMCZITNW-SECBINFHSA-N 0 1 211.265 -0.182 10 0 BBAEMN Nc1cc([C@H]2COCCN(CCO)C2)[nH]n1 ZINC000616658099 411280755 /nfs/dbraw/zinc/28/07/55/411280755.db2.gz BHNCKZXBIOGMIJ-MRVPVSSYSA-N 0 1 226.280 -0.600 10 0 BBAEMN Nc1ncccc1[C@H]1CN(CCO)CCN1 ZINC000616658216 351196320 /nfs/dbraw/zinc/19/63/20/351196320.db2.gz YSQPKHQXXNXQCU-SNVBAGLBSA-N 0 1 222.292 -0.398 10 0 BBAEMN OCCN1CCN[C@@H](c2cncnc2)C1 ZINC000616658318 351203790 /nfs/dbraw/zinc/20/37/90/351203790.db2.gz ZYMDZSIECVKDOV-SNVBAGLBSA-N 0 1 208.265 -0.585 10 0 BBAEMN OCCN1CCOC[C@H](c2cc[nH]n2)C1 ZINC000616658375 351204252 /nfs/dbraw/zinc/20/42/52/351204252.db2.gz DLQWUJFCMKNSJF-SECBINFHSA-N 0 1 211.265 -0.182 10 0 BBAEMN NS(=O)(=O)N1CCOCC[C@H]1c1cnc[nH]1 ZINC000616658828 351205305 /nfs/dbraw/zinc/20/53/05/351205305.db2.gz LGCDSHYJJJSNBU-QMMMGPOBSA-N 0 1 246.292 -0.623 10 0 BBAEMN OCCN1CCOC[C@@H](c2cncnc2)C1 ZINC000616658938 351205189 /nfs/dbraw/zinc/20/51/89/351205189.db2.gz ADUGOFNQBXHEGN-NSHDSACASA-N 0 1 223.276 -0.115 10 0 BBAEMN NC(=O)N1CCOCC[C@@H]1c1nnc[nH]1 ZINC000616658968 351205390 /nfs/dbraw/zinc/20/53/90/351205390.db2.gz WNHBBTDBBVGRQZ-ZCFIWIBFSA-N 0 1 211.225 -0.353 10 0 BBAEMN OCCN1CCOC[C@@H](c2c[nH]cn2)C1 ZINC000616658993 351205296 /nfs/dbraw/zinc/20/52/96/351205296.db2.gz ASJSVDYMCZITNW-VIFPVBQESA-N 0 1 211.265 -0.182 10 0 BBAEMN Nc1cc([C@@H]2COCCN(CCO)C2)[nH]n1 ZINC000616659041 411278804 /nfs/dbraw/zinc/27/88/04/411278804.db2.gz BHNCKZXBIOGMIJ-QMMMGPOBSA-N 0 1 226.280 -0.600 10 0 BBAEMN CS(=O)(=O)N1CCOCC[C@@H]1c1nnc[nH]1 ZINC000616659196 351206486 /nfs/dbraw/zinc/20/64/86/351206486.db2.gz ZWUORRWSNAZMAE-SSDOTTSWSA-N 0 1 246.292 -0.472 10 0 BBAEMN OCCN1CCOC[C@@H](c2cc[nH]n2)C1 ZINC000616659240 351206469 /nfs/dbraw/zinc/20/64/69/351206469.db2.gz DLQWUJFCMKNSJF-VIFPVBQESA-N 0 1 211.265 -0.182 10 0 BBAEMN OCCN1CCOC[C@H](Nc2cc[nH]n2)C1 ZINC000616659243 411685742 /nfs/dbraw/zinc/68/57/42/411685742.db2.gz IHLRVECFKFEIPH-SECBINFHSA-N 0 1 226.280 -0.485 10 0 BBAEMN OCCN1CCOC[C@H](c2cccnn2)C1 ZINC000616659272 351207213 /nfs/dbraw/zinc/20/72/13/351207213.db2.gz IIZOUDITQUJNDS-SNVBAGLBSA-N 0 1 223.276 -0.115 10 0 BBAEMN OCCN1CCOC[C@H](n2cccn2)C1 ZINC000616659311 351207007 /nfs/dbraw/zinc/20/70/07/351207007.db2.gz ILROAHZHQKWDDE-SNVBAGLBSA-N 0 1 211.265 -0.251 10 0 BBAEMN OCCN1CCOC[C@H](c2ccnnc2)C1 ZINC000616659476 351207175 /nfs/dbraw/zinc/20/71/75/351207175.db2.gz KEEWGKGYEZDFIJ-LLVKDONJSA-N 0 1 223.276 -0.115 10 0 BBAEMN COC(=O)N1CCOCC[C@H]1c1nn[nH]n1 ZINC000616659519 351206844 /nfs/dbraw/zinc/20/68/44/351206844.db2.gz UBGKNPPKYXTWMS-LURJTMIESA-N 0 1 227.224 -0.271 10 0 BBAEMN OCCN1CCOC[C@H](c2ccncn2)C1 ZINC000616659625 351208345 /nfs/dbraw/zinc/20/83/45/351208345.db2.gz LTOVGQBVPHGXCC-SNVBAGLBSA-N 0 1 223.276 -0.115 10 0 BBAEMN COC(=O)N1CCOC[C@@H](c2cnn[nH]2)C1 ZINC000616659629 351207838 /nfs/dbraw/zinc/20/78/38/351207838.db2.gz CIZWBYDKFQTWOS-ZETCQYMHSA-N 0 1 226.236 -0.013 10 0 BBAEMN COC(=O)N1CCOC[C@@H](c2c[nH]nn2)C1 ZINC000616659629 351207834 /nfs/dbraw/zinc/20/78/34/351207834.db2.gz CIZWBYDKFQTWOS-ZETCQYMHSA-N 0 1 226.236 -0.013 10 0 BBAEMN COC(=O)N1CCOC[C@@H](c2nn[nH]n2)C1 ZINC000616659647 351208138 /nfs/dbraw/zinc/20/81/38/351208138.db2.gz CSVONTQDDWJOCH-LURJTMIESA-N 0 1 227.224 -0.618 10 0 BBAEMN CS(=O)(=O)N1CCOCC[C@H]1c1c[nH]nn1 ZINC000616659790 351208002 /nfs/dbraw/zinc/20/80/02/351208002.db2.gz POYOCOONGBYCHD-QMMMGPOBSA-N 0 1 246.292 -0.472 10 0 BBAEMN NS(=O)(=O)N1CCOCC[C@@H]1c1cnc[nH]1 ZINC000616659968 351209087 /nfs/dbraw/zinc/20/90/87/351209087.db2.gz LGCDSHYJJJSNBU-MRVPVSSYSA-N 0 1 246.292 -0.623 10 0 BBAEMN OCCN1CCOC[C@@H](Nc2cc[nH]n2)C1 ZINC000616659997 411684586 /nfs/dbraw/zinc/68/45/86/411684586.db2.gz IHLRVECFKFEIPH-VIFPVBQESA-N 0 1 226.280 -0.485 10 0 BBAEMN OCCN1CCOC[C@@H](c2cccnn2)C1 ZINC000616659999 351209097 /nfs/dbraw/zinc/20/90/97/351209097.db2.gz IIZOUDITQUJNDS-JTQLQIEISA-N 0 1 223.276 -0.115 10 0 BBAEMN OCCN1CCOC[C@@H](n2cccn2)C1 ZINC000616660004 351209114 /nfs/dbraw/zinc/20/91/14/351209114.db2.gz ILROAHZHQKWDDE-JTQLQIEISA-N 0 1 211.265 -0.251 10 0 BBAEMN OCCN1CCOC[C@@H](c2ccnnc2)C1 ZINC000616660049 351209043 /nfs/dbraw/zinc/20/90/43/351209043.db2.gz KEEWGKGYEZDFIJ-NSHDSACASA-N 0 1 223.276 -0.115 10 0 BBAEMN COC(=O)N1CCOCC[C@@H]1c1nn[nH]n1 ZINC000616660207 351209642 /nfs/dbraw/zinc/20/96/42/351209642.db2.gz UBGKNPPKYXTWMS-ZCFIWIBFSA-N 0 1 227.224 -0.271 10 0 BBAEMN CCOC(=O)N1CCOC[C@H](c2nn[nH]n2)C1 ZINC000616660233 351209624 /nfs/dbraw/zinc/20/96/24/351209624.db2.gz UJLBXTYZEFSFIE-SSDOTTSWSA-N 0 1 241.251 -0.228 10 0 BBAEMN OCCN1CCOC[C@@H](c2ccncn2)C1 ZINC000616660496 351204226 /nfs/dbraw/zinc/20/42/26/351204226.db2.gz LTOVGQBVPHGXCC-JTQLQIEISA-N 0 1 223.276 -0.115 10 0 BBAEMN OCCN1CCOC[C@H](c2cnno2)C1 ZINC000616660714 351213158 /nfs/dbraw/zinc/21/31/58/351213158.db2.gz PNCCJTKQXNZDHD-MRVPVSSYSA-N 0 1 213.237 -0.522 10 0 BBAEMN NC(=O)N1CCOCC[C@H]1c1nnc[nH]1 ZINC000616660730 351213422 /nfs/dbraw/zinc/21/34/22/351213422.db2.gz WNHBBTDBBVGRQZ-LURJTMIESA-N 0 1 211.225 -0.353 10 0 BBAEMN CC(C)(C)N1CCOC[C@H](S(N)(=O)=O)C1 ZINC000616660759 351213448 /nfs/dbraw/zinc/21/34/48/351213448.db2.gz QDMOFYDGSPOTJV-MRVPVSSYSA-N 0 1 236.337 -0.226 10 0 BBAEMN OCCN1CCOC[C@@H](c2cnno2)C1 ZINC000616660836 351213079 /nfs/dbraw/zinc/21/30/79/351213079.db2.gz PNCCJTKQXNZDHD-QMMMGPOBSA-N 0 1 213.237 -0.522 10 0 BBAEMN COC(=O)N1CCOC[C@H](c2nc[nH]n2)C1 ZINC000616660872 351213432 /nfs/dbraw/zinc/21/34/32/351213432.db2.gz WWXANZKZKYZWPV-SSDOTTSWSA-N 0 1 226.236 -0.013 10 0 BBAEMN NS(=O)(=O)N1CCCO[C@@H](c2cnc[nH]2)C1 ZINC000616660906 351213532 /nfs/dbraw/zinc/21/35/32/351213532.db2.gz SDQMKXYLSQVPEU-MRVPVSSYSA-N 0 1 246.292 -0.623 10 0 BBAEMN CS(=O)(=O)N1CCOCC[C@H]1c1nnc[nH]1 ZINC000616661178 351213999 /nfs/dbraw/zinc/21/39/99/351213999.db2.gz ZWUORRWSNAZMAE-ZETCQYMHSA-N 0 1 246.292 -0.472 10 0 BBAEMN CC(C)(C)N1CCOC[C@@H](S(N)(=O)=O)C1 ZINC000616661355 351209752 /nfs/dbraw/zinc/20/97/52/351209752.db2.gz QDMOFYDGSPOTJV-QMMMGPOBSA-N 0 1 236.337 -0.226 10 0 BBAEMN OCCN1CCOC[C@H](c2nnc[nH]2)C1 ZINC000616661360 351209671 /nfs/dbraw/zinc/20/96/71/351209671.db2.gz RGFUSWVRASKQON-MRVPVSSYSA-N 0 1 212.253 -0.787 10 0 BBAEMN OCCN1CCOC[C@@H](c2nnc[nH]2)C1 ZINC000616661390 351209919 /nfs/dbraw/zinc/20/99/19/351209919.db2.gz RGFUSWVRASKQON-QMMMGPOBSA-N 0 1 212.253 -0.787 10 0 BBAEMN OCCN1CCOC[C@@H](c2cn[nH]c2)C1 ZINC000616661428 351210191 /nfs/dbraw/zinc/21/01/91/351210191.db2.gz RZUXWWJMGQZQGC-JTQLQIEISA-N 0 1 211.265 -0.182 10 0 BBAEMN OCCN1CCOC[C@H](c2cn[nH]c2)C1 ZINC000616661447 351209857 /nfs/dbraw/zinc/20/98/57/351209857.db2.gz RZUXWWJMGQZQGC-SNVBAGLBSA-N 0 1 211.265 -0.182 10 0 BBAEMN COC(=O)[C@@H]1COCCN(CCO)C1 ZINC000616661464 351209614 /nfs/dbraw/zinc/20/96/14/351209614.db2.gz SMBSQMZSEUJRFE-QMMMGPOBSA-N 0 1 203.238 -0.900 10 0 BBAEMN COC(=O)[C@H]1COCCN(CCO)C1 ZINC000616661474 351209554 /nfs/dbraw/zinc/20/95/54/351209554.db2.gz SMBSQMZSEUJRFE-MRVPVSSYSA-N 0 1 203.238 -0.900 10 0 BBAEMN CCOC(=O)[C@H]1COCCN(CCO)C1 ZINC000616661548 343533432 /nfs/dbraw/zinc/53/34/32/343533432.db2.gz UMDLWLCEQHZHKH-SECBINFHSA-N 0 1 217.265 -0.510 10 0 BBAEMN Nc1n[nH]cc1[C@H]1COCCN(CCO)C1 ZINC000616661561 411988147 /nfs/dbraw/zinc/98/81/47/411988147.db2.gz UQYKXJZHDSCWBP-MRVPVSSYSA-N 0 1 226.280 -0.600 10 0 BBAEMN CCOC(=O)[C@@H]1COCCN(CCO)C1 ZINC000616661577 351210902 /nfs/dbraw/zinc/21/09/02/351210902.db2.gz UMDLWLCEQHZHKH-VIFPVBQESA-N 0 1 217.265 -0.510 10 0 BBAEMN Nc1n[nH]cc1[C@@H]1COCCN(CCO)C1 ZINC000616661583 411986364 /nfs/dbraw/zinc/98/63/64/411986364.db2.gz UQYKXJZHDSCWBP-QMMMGPOBSA-N 0 1 226.280 -0.600 10 0 BBAEMN OCCN1CCOC[C@@H](c2ncc[nH]2)C1 ZINC000616661729 351212516 /nfs/dbraw/zinc/21/25/16/351212516.db2.gz XGBKLOGWUSFVMY-VIFPVBQESA-N 0 1 211.265 -0.182 10 0 BBAEMN CCOC(=O)N1CCOC[C@@H](c2nn[nH]n2)C1 ZINC000616661881 351211485 /nfs/dbraw/zinc/21/14/85/351211485.db2.gz UJLBXTYZEFSFIE-ZETCQYMHSA-N 0 1 241.251 -0.228 10 0 BBAEMN OCCN1CCOC[C@@H](c2c[nH]nn2)C1 ZINC000616661901 351211424 /nfs/dbraw/zinc/21/14/24/351211424.db2.gz ZUUGVSIOWKMXMJ-QMMMGPOBSA-N 0 1 212.253 -0.787 10 0 BBAEMN COC(=O)N1CCOC[C@@H](c2nc[nH]n2)C1 ZINC000616661964 351210638 /nfs/dbraw/zinc/21/06/38/351210638.db2.gz WWXANZKZKYZWPV-ZETCQYMHSA-N 0 1 226.236 -0.013 10 0 BBAEMN OCCN1CCOC[C@H](c2ncc[nH]2)C1 ZINC000616661982 351212184 /nfs/dbraw/zinc/21/21/84/351212184.db2.gz XGBKLOGWUSFVMY-SECBINFHSA-N 0 1 211.265 -0.182 10 0 BBAEMN OCCN1CCOC[C@H](c2c[nH]nn2)C1 ZINC000616662060 351217809 /nfs/dbraw/zinc/21/78/09/351217809.db2.gz ZUUGVSIOWKMXMJ-MRVPVSSYSA-N 0 1 212.253 -0.787 10 0 BBAEMN CC(=O)N1CCOC[C@H](c2cnn[nH]2)C1 ZINC000616662428 351218280 /nfs/dbraw/zinc/21/82/80/351218280.db2.gz BHMVINDCSOTOCA-MRVPVSSYSA-N 0 1 210.237 -0.233 10 0 BBAEMN CC(=O)N1CCOC[C@H](c2c[nH]nn2)C1 ZINC000616662428 351218274 /nfs/dbraw/zinc/21/82/74/351218274.db2.gz BHMVINDCSOTOCA-MRVPVSSYSA-N 0 1 210.237 -0.233 10 0 BBAEMN NC(=O)N1CCOC[C@@H](c2cnc[nH]2)C1 ZINC000616662473 351218422 /nfs/dbraw/zinc/21/84/22/351218422.db2.gz AZHUAKBXCCMTDP-ZETCQYMHSA-N 0 1 210.237 -0.096 10 0 BBAEMN NC(=O)N1CCOC[C@H](c2cnc[nH]2)C1 ZINC000616662481 351218186 /nfs/dbraw/zinc/21/81/86/351218186.db2.gz AZHUAKBXCCMTDP-SSDOTTSWSA-N 0 1 210.237 -0.096 10 0 BBAEMN CC(=O)N1CCOC[C@@H](c2cnn[nH]2)C1 ZINC000616662516 351218362 /nfs/dbraw/zinc/21/83/62/351218362.db2.gz BHMVINDCSOTOCA-QMMMGPOBSA-N 0 1 210.237 -0.233 10 0 BBAEMN CC(=O)N1CCOC[C@@H](c2c[nH]nn2)C1 ZINC000616662516 351218360 /nfs/dbraw/zinc/21/83/60/351218360.db2.gz BHMVINDCSOTOCA-QMMMGPOBSA-N 0 1 210.237 -0.233 10 0 BBAEMN NC(=O)N1CCOC[C@H](c2cnn[nH]2)C1 ZINC000616662806 351218986 /nfs/dbraw/zinc/21/89/86/351218986.db2.gz GADLPDVAEDXOLN-ZCFIWIBFSA-N 0 1 211.225 -0.701 10 0 BBAEMN NC(=O)N1CCOC[C@H](c2c[nH]nn2)C1 ZINC000616662806 351218982 /nfs/dbraw/zinc/21/89/82/351218982.db2.gz GADLPDVAEDXOLN-ZCFIWIBFSA-N 0 1 211.225 -0.701 10 0 BBAEMN NC(=O)N1CCOC[C@@H](c2cnn[nH]2)C1 ZINC000616662823 351219273 /nfs/dbraw/zinc/21/92/73/351219273.db2.gz GADLPDVAEDXOLN-LURJTMIESA-N 0 1 211.225 -0.701 10 0 BBAEMN NC(=O)N1CCOC[C@@H](c2c[nH]nn2)C1 ZINC000616662823 351219270 /nfs/dbraw/zinc/21/92/70/351219270.db2.gz GADLPDVAEDXOLN-LURJTMIESA-N 0 1 211.225 -0.701 10 0 BBAEMN NC(=O)N1CCOC[C@@H](c2nc[nH]n2)C1 ZINC000616663095 351214964 /nfs/dbraw/zinc/21/49/64/351214964.db2.gz GYKVWRPAZNGNRX-LURJTMIESA-N 0 1 211.225 -0.701 10 0 BBAEMN NC(=O)N1CCOC[C@H](c2nc[nH]n2)C1 ZINC000616663150 351214789 /nfs/dbraw/zinc/21/47/89/351214789.db2.gz GYKVWRPAZNGNRX-ZCFIWIBFSA-N 0 1 211.225 -0.701 10 0 BBAEMN CC(=O)N1CCOC[C@H](c2nn[nH]n2)C1 ZINC000616663265 351215637 /nfs/dbraw/zinc/21/56/37/351215637.db2.gz KQCZKZPQWZVDDC-SSDOTTSWSA-N 0 1 211.225 -0.838 10 0 BBAEMN CC(=O)N1CCOC[C@@H](c2nn[nH]n2)C1 ZINC000616663324 351215528 /nfs/dbraw/zinc/21/55/28/351215528.db2.gz KQCZKZPQWZVDDC-ZETCQYMHSA-N 0 1 211.225 -0.838 10 0 BBAEMN COC(=O)N1CCO[C@@H](c2nn[nH]n2)CC1 ZINC000616663574 343533516 /nfs/dbraw/zinc/53/35/16/343533516.db2.gz SOOIRMQPOCXWGP-ZCFIWIBFSA-N 0 1 227.224 -0.271 10 0 BBAEMN CC(=O)N1CCOC[C@H](c2nc[nH]n2)C1 ZINC000616663737 351216296 /nfs/dbraw/zinc/21/62/96/351216296.db2.gz PWKQDMREGDMSKC-MRVPVSSYSA-N 0 1 210.237 -0.233 10 0 BBAEMN CC(=O)N1CCOC[C@@H](c2nc[nH]n2)C1 ZINC000616663921 351216944 /nfs/dbraw/zinc/21/69/44/351216944.db2.gz PWKQDMREGDMSKC-QMMMGPOBSA-N 0 1 210.237 -0.233 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@H](c2cnn[nH]2)C1 ZINC000616664356 351219812 /nfs/dbraw/zinc/21/98/12/351219812.db2.gz RZJOGDNUEHIKOV-SSDOTTSWSA-N 0 1 246.292 -0.820 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@H](c2c[nH]nn2)C1 ZINC000616664356 351219810 /nfs/dbraw/zinc/21/98/10/351219810.db2.gz RZJOGDNUEHIKOV-SSDOTTSWSA-N 0 1 246.292 -0.820 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@H](c2nc[nH]n2)C1 ZINC000616664365 351219771 /nfs/dbraw/zinc/21/97/71/351219771.db2.gz SEAFPVHLBTZQJS-SSDOTTSWSA-N 0 1 246.292 -0.820 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@@H](c2cnn[nH]2)C1 ZINC000616664421 351220067 /nfs/dbraw/zinc/22/00/67/351220067.db2.gz RZJOGDNUEHIKOV-ZETCQYMHSA-N 0 1 246.292 -0.820 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@@H](c2c[nH]nn2)C1 ZINC000616664421 351220065 /nfs/dbraw/zinc/22/00/65/351220065.db2.gz RZJOGDNUEHIKOV-ZETCQYMHSA-N 0 1 246.292 -0.820 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@@H](c2nc[nH]n2)C1 ZINC000616664428 351219674 /nfs/dbraw/zinc/21/96/74/351219674.db2.gz SEAFPVHLBTZQJS-ZETCQYMHSA-N 0 1 246.292 -0.820 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@H](c2cnc[nH]2)C1 ZINC000616664544 351220087 /nfs/dbraw/zinc/22/00/87/351220087.db2.gz XSMRTYKDSQIHCA-MRVPVSSYSA-N 0 1 245.304 -0.215 10 0 BBAEMN COC(=O)N1CCO[C@H](c2nn[nH]n2)CC1 ZINC000616664695 351220906 /nfs/dbraw/zinc/22/09/06/351220906.db2.gz SOOIRMQPOCXWGP-LURJTMIESA-N 0 1 227.224 -0.271 10 0 BBAEMN CS(=O)(=O)N1CCOC[C@@H](c2cnc[nH]2)C1 ZINC000616664783 351220600 /nfs/dbraw/zinc/22/06/00/351220600.db2.gz XSMRTYKDSQIHCA-QMMMGPOBSA-N 0 1 245.304 -0.215 10 0 BBAEMN NC(=O)N1CCO[C@@H](c2c[nH]nn2)CC1 ZINC000616664884 351220783 /nfs/dbraw/zinc/22/07/83/351220783.db2.gz DFNDZXXVGLZHCT-SSDOTTSWSA-N 0 1 211.225 -0.353 10 0 BBAEMN CS(=O)(=O)N1CCO[C@@H](c2c[nH]nn2)CC1 ZINC000616664895 343533540 /nfs/dbraw/zinc/53/35/40/343533540.db2.gz DSHGITNYBZKHRQ-MRVPVSSYSA-N 0 1 246.292 -0.472 10 0 BBAEMN NC(=O)N1CCO[C@@H](c2nnc[nH]2)CC1 ZINC000616665058 351221671 /nfs/dbraw/zinc/22/16/71/351221671.db2.gz JGQXIXJOPXVPBD-ZCFIWIBFSA-N 0 1 211.225 -0.353 10 0 BBAEMN NS(=O)(=O)N1CCO[C@@H](c2cnc[nH]2)CC1 ZINC000616665067 351221562 /nfs/dbraw/zinc/22/15/62/351221562.db2.gz KDUAGKNDPMNHBY-MRVPVSSYSA-N 0 1 246.292 -0.623 10 0 BBAEMN NC(=O)N1CCO[C@@H](c2nn[nH]n2)CC1 ZINC000616665166 351221790 /nfs/dbraw/zinc/22/17/90/351221790.db2.gz POARSLYEGYNSJV-RXMQYKEDSA-N 0 1 212.213 -0.958 10 0 BBAEMN CS(=O)(=O)N1CCO[C@@H](c2nnc[nH]2)CC1 ZINC000616665182 351221844 /nfs/dbraw/zinc/22/18/44/351221844.db2.gz QCHVHTVOISNBJG-SSDOTTSWSA-N 0 1 246.292 -0.472 10 0 BBAEMN OCCN1CCO[C@H](Nc2cc[nH]n2)CC1 ZINC000616665195 411684191 /nfs/dbraw/zinc/68/41/91/411684191.db2.gz AFOKJSRTNLYPPU-JTQLQIEISA-N 0 1 226.280 -0.138 10 0 BBAEMN CC(=O)N1CCO[C@H](c2nn[nH]n2)CC1 ZINC000616665244 351222477 /nfs/dbraw/zinc/22/24/77/351222477.db2.gz CUNFJIYDBUERSD-ZETCQYMHSA-N 0 1 211.225 -0.490 10 0 BBAEMN OCCN1CCO[C@H](c2nc[nH]n2)CC1 ZINC000616665428 351222683 /nfs/dbraw/zinc/22/26/83/351222683.db2.gz IOKXZPCOGGUSDH-QMMMGPOBSA-N 0 1 212.253 -0.440 10 0 BBAEMN OCC[N@H+]1CCO[C@H](c2nnc[n-]2)CC1 ZINC000616665428 351222681 /nfs/dbraw/zinc/22/26/81/351222681.db2.gz IOKXZPCOGGUSDH-QMMMGPOBSA-N 0 1 212.253 -0.440 10 0 BBAEMN OCC[N@@H+]1CCO[C@H](c2nnc[n-]2)CC1 ZINC000616665428 351222678 /nfs/dbraw/zinc/22/26/78/351222678.db2.gz IOKXZPCOGGUSDH-QMMMGPOBSA-N 0 1 212.253 -0.440 10 0 BBAEMN CC(=O)N[C@@H]1CCN(CCO)CCO1 ZINC000616665433 351222694 /nfs/dbraw/zinc/22/26/94/351222694.db2.gz IQEVNXFVCRYVEK-VIFPVBQESA-N 0 1 202.254 -0.837 10 0 BBAEMN Nc1cc([C@@H]2CCN(CCO)CCO2)[nH]n1 ZINC000616665654 411280471 /nfs/dbraw/zinc/28/04/71/411280471.db2.gz QPKZCOFPRGMAKY-VIFPVBQESA-N 0 1 226.280 -0.252 10 0 BBAEMN OCCN1CCO[C@H](c2cn[nH]n2)CC1 ZINC000616665764 343533498 /nfs/dbraw/zinc/53/34/98/343533498.db2.gz WLDFCRIUYWMHGC-VIFPVBQESA-N 0 1 212.253 -0.440 10 0 BBAEMN OCCN1CCO[C@@H](Nc2cc[nH]n2)CC1 ZINC000616665927 411684728 /nfs/dbraw/zinc/68/47/28/411684728.db2.gz AFOKJSRTNLYPPU-SNVBAGLBSA-N 0 1 226.280 -0.138 10 0 BBAEMN NC(=O)N1CCO[C@H](c2c[nH]nn2)CC1 ZINC000616665936 351224032 /nfs/dbraw/zinc/22/40/32/351224032.db2.gz DFNDZXXVGLZHCT-ZETCQYMHSA-N 0 1 211.225 -0.353 10 0 BBAEMN CS(=O)(=O)N1CCO[C@H](c2c[nH]nn2)CC1 ZINC000616665964 343533653 /nfs/dbraw/zinc/53/36/53/343533653.db2.gz DSHGITNYBZKHRQ-QMMMGPOBSA-N 0 1 246.292 -0.472 10 0 BBAEMN CC(=O)N1CCO[C@@H](c2nn[nH]n2)CC1 ZINC000616666025 351220557 /nfs/dbraw/zinc/22/05/57/351220557.db2.gz CUNFJIYDBUERSD-SSDOTTSWSA-N 0 1 211.225 -0.490 10 0 BBAEMN NC(=O)N1CCO[C@H](c2nnc[nH]2)CC1 ZINC000616666238 351225561 /nfs/dbraw/zinc/22/55/61/351225561.db2.gz JGQXIXJOPXVPBD-LURJTMIESA-N 0 1 211.225 -0.353 10 0 BBAEMN NS(=O)(=O)N1CCO[C@H](c2cnc[nH]2)CC1 ZINC000616666263 351225910 /nfs/dbraw/zinc/22/59/10/351225910.db2.gz KDUAGKNDPMNHBY-QMMMGPOBSA-N 0 1 246.292 -0.623 10 0 BBAEMN CCN1CCO[C@@H](S(N)(=O)=O)CC1 ZINC000616666265 351225581 /nfs/dbraw/zinc/22/55/81/351225581.db2.gz LVGOMKDJQOHFPN-ZETCQYMHSA-N 0 1 208.283 -0.657 10 0 BBAEMN CC(C)N1CCO[C@@H](S(N)(=O)=O)CC1 ZINC000616666281 351225745 /nfs/dbraw/zinc/22/57/45/351225745.db2.gz MNBAMRQNVCMQMY-QMMMGPOBSA-N 0 1 222.310 -0.268 10 0 BBAEMN Nc1cc([C@H]2CCN(CCO)CCO2)[nH]n1 ZINC000616666392 411412673 /nfs/dbraw/zinc/41/26/73/411412673.db2.gz QPKZCOFPRGMAKY-SECBINFHSA-N 0 1 226.280 -0.252 10 0 BBAEMN NC(=O)N1CCO[C@H](c2nn[nH]n2)CC1 ZINC000616666657 351226419 /nfs/dbraw/zinc/22/64/19/351226419.db2.gz POARSLYEGYNSJV-YFKPBYRVSA-N 0 1 212.213 -0.958 10 0 BBAEMN CS(=O)(=O)N1CCO[C@H](c2nnc[nH]2)CC1 ZINC000616666670 351227384 /nfs/dbraw/zinc/22/73/84/351227384.db2.gz QCHVHTVOISNBJG-ZETCQYMHSA-N 0 1 246.292 -0.472 10 0 BBAEMN CCOC(=O)N1CCO[C@@H](c2nn[nH]n2)C1 ZINC000616675462 351243120 /nfs/dbraw/zinc/24/31/20/351243120.db2.gz CXCRJJNTOSKNSG-ZCFIWIBFSA-N 0 1 227.224 -0.271 10 0 BBAEMN COC(=O)N1CCO[C@@H](c2nn[nH]n2)C1 ZINC000616677686 351244498 /nfs/dbraw/zinc/24/44/98/351244498.db2.gz QBJJCCOIEURNLG-RXMQYKEDSA-N 0 1 213.197 -0.661 10 0 BBAEMN COC(=O)N1CCO[C@@H](c2nnc[nH]2)C1 ZINC000616677704 351244354 /nfs/dbraw/zinc/24/43/54/351244354.db2.gz RAOYLQNOQNVGEK-ZCFIWIBFSA-N 0 1 212.209 -0.056 10 0 BBAEMN OCCN1CCCO[C@H](c2cnno2)C1 ZINC000616678018 343536246 /nfs/dbraw/zinc/53/62/46/343536246.db2.gz CIPSZXRIGIATMU-VIFPVBQESA-N 0 1 213.237 -0.175 10 0 BBAEMN COC(=O)N1CCO[C@@H](c2c[nH]nn2)C1 ZINC000616678319 351245935 /nfs/dbraw/zinc/24/59/35/351245935.db2.gz XZDWVPXTUYUIDW-SSDOTTSWSA-N 0 1 212.209 -0.056 10 0 BBAEMN Nc1n[nH]cc1[C@@H]1CN(CCO)CCCO1 ZINC000616678636 411985820 /nfs/dbraw/zinc/98/58/20/411985820.db2.gz LEIJKFHTHHTQDY-VIFPVBQESA-N 0 1 226.280 -0.252 10 0 BBAEMN Nc1ccn([C@@H]2CN(CCO)CCCO2)n1 ZINC000616680199 411965521 /nfs/dbraw/zinc/96/55/21/411965521.db2.gz PBOCQGNQLALSKU-JTQLQIEISA-N 0 1 226.280 -0.322 10 0 BBAEMN Nc1cc([C@@H]2CN(CCO)CCCO2)[nH]n1 ZINC000616681779 411947010 /nfs/dbraw/zinc/94/70/10/411947010.db2.gz WAXXTAIBVNAHJD-VIFPVBQESA-N 0 1 226.280 -0.252 10 0 BBAEMN CCN1CCO[C@H](S(N)(=O)=O)CC1 ZINC000616686934 343537054 /nfs/dbraw/zinc/53/70/54/343537054.db2.gz LVGOMKDJQOHFPN-SSDOTTSWSA-N 0 1 208.283 -0.657 10 0 BBAEMN CC(C)N1CCO[C@H](S(N)(=O)=O)CC1 ZINC000616686949 351257624 /nfs/dbraw/zinc/25/76/24/351257624.db2.gz MNBAMRQNVCMQMY-MRVPVSSYSA-N 0 1 222.310 -0.268 10 0 BBAEMN CC(C)[N@H+]1CCO[C@H](S(N)(=O)=O)CC1 ZINC000616686949 351257620 /nfs/dbraw/zinc/25/76/20/351257620.db2.gz MNBAMRQNVCMQMY-MRVPVSSYSA-N 0 1 222.310 -0.268 10 0 BBAEMN CN(C)CC(=O)N[C@@H]1C[C@H](O)[C@H]1n1cccn1 ZINC000616771166 343562931 /nfs/dbraw/zinc/56/29/31/343562931.db2.gz QEDAEOFPSXYOCO-YWVKMMECSA-N 0 1 238.291 -0.765 10 0 BBAEMN CC[C@@H](C(=O)N[C@@H]1CCNC1=O)N(C)C ZINC000616962406 347537219 /nfs/dbraw/zinc/53/72/19/347537219.db2.gz LEVFRHOHZCADMZ-SFYZADRCSA-N 0 1 213.281 -0.669 10 0 BBAEMN Cc1n[nH]c(C(=O)N[C@@H]2CCNC2=O)c1C ZINC000616964923 347543241 /nfs/dbraw/zinc/54/32/41/347543241.db2.gz RFWPRPQXNOKQPV-SSDOTTSWSA-N 0 1 222.248 -0.355 10 0 BBAEMN O=C(N[C@@H]1CCNC1=O)c1[nH]nc2c1CCCC2 ZINC000616967515 347541756 /nfs/dbraw/zinc/54/17/56/347541756.db2.gz FAQYFNWCFRSNGZ-SECBINFHSA-N 0 1 248.286 -0.093 10 0 BBAEMN O=C(N[C@@H]1CCNC1=O)c1ccc2[nH]nnc2c1 ZINC000616969931 347549744 /nfs/dbraw/zinc/54/97/44/347549744.db2.gz VSHQKWUISDVWNI-MRVPVSSYSA-N 0 1 245.242 -0.424 10 0 BBAEMN CN(CC1CN(C)C1)C(=O)[C@H]1CNC(=O)C1 ZINC000618194963 343618666 /nfs/dbraw/zinc/61/86/66/343618666.db2.gz PANGCFLYJLMLPA-SECBINFHSA-N 0 1 225.292 -0.858 10 0 BBAEMN CN(CC1CN(C)C1)C(=O)[C@@H]1CNC(=O)C1 ZINC000618194964 343618793 /nfs/dbraw/zinc/61/87/93/343618793.db2.gz PANGCFLYJLMLPA-VIFPVBQESA-N 0 1 225.292 -0.858 10 0 BBAEMN CN1C[C@H](CNC(=O)c2nc[nH]n2)CC1=O ZINC000619001581 369255447 /nfs/dbraw/zinc/25/54/47/369255447.db2.gz MIIWLQWAFSDRND-LURJTMIESA-N 0 1 223.236 -0.987 10 0 BBAEMN CN1C[C@H](CNC(=O)c2ncn[nH]2)CC1=O ZINC000619001581 369255442 /nfs/dbraw/zinc/25/54/42/369255442.db2.gz MIIWLQWAFSDRND-LURJTMIESA-N 0 1 223.236 -0.987 10 0 BBAEMN CN1C[C@@H](CNC(=O)c2nc[nH]n2)CC1=O ZINC000619001583 369255331 /nfs/dbraw/zinc/25/53/31/369255331.db2.gz MIIWLQWAFSDRND-ZCFIWIBFSA-N 0 1 223.236 -0.987 10 0 BBAEMN CN1C[C@@H](CNC(=O)c2ncn[nH]2)CC1=O ZINC000619001583 369255327 /nfs/dbraw/zinc/25/53/27/369255327.db2.gz MIIWLQWAFSDRND-ZCFIWIBFSA-N 0 1 223.236 -0.987 10 0 BBAEMN Cc1cc(CN[C@@H]2CCOC[C@@H]2O)nn1C ZINC000623766911 369207385 /nfs/dbraw/zinc/20/73/85/369207385.db2.gz NQMHXBZVWVLBRM-MNOVXSKESA-N 0 1 225.292 -0.032 10 0 BBAEMN Cc1cc(CN[C@H]2CCOC[C@@H]2O)nn1C ZINC000623766912 369207481 /nfs/dbraw/zinc/20/74/81/369207481.db2.gz NQMHXBZVWVLBRM-QWRGUYRKSA-N 0 1 225.292 -0.032 10 0 BBAEMN Cc1cc(CN[C@H]2CCOC[C@H]2O)nn1C ZINC000623766913 369207225 /nfs/dbraw/zinc/20/72/25/369207225.db2.gz NQMHXBZVWVLBRM-WDEREUQCSA-N 0 1 225.292 -0.032 10 0 BBAEMN COc1nccc(CN[C@H]2CCOC[C@@H]2O)n1 ZINC000623767517 371083773 /nfs/dbraw/zinc/08/37/73/371083773.db2.gz XMTAGHJDOMNJGI-UWVGGRQHSA-N 0 1 239.275 -0.275 10 0 BBAEMN COc1nccc(CN[C@H]2CCOC[C@H]2O)n1 ZINC000623767518 371083466 /nfs/dbraw/zinc/08/34/66/371083466.db2.gz XMTAGHJDOMNJGI-VHSXEESVSA-N 0 1 239.275 -0.275 10 0 BBAEMN COc1nccc(CN[C@@H]2CCOC[C@@H]2O)n1 ZINC000623767519 371083052 /nfs/dbraw/zinc/08/30/52/371083052.db2.gz XMTAGHJDOMNJGI-ZJUUUORDSA-N 0 1 239.275 -0.275 10 0 BBAEMN O[C@H]1COCC[C@@H]1Nc1ncnc2[nH]cnc21 ZINC000624685032 342819605 /nfs/dbraw/zinc/81/96/05/342819605.db2.gz YABUUBXLIIBDBK-BQBZGAKWSA-N 0 1 235.247 -0.085 10 0 BBAEMN O[C@@H]1COCC[C@@H]1Nc1ncnc2[nH]cnc21 ZINC000624685034 342819424 /nfs/dbraw/zinc/81/94/24/342819424.db2.gz YABUUBXLIIBDBK-NKWVEPMBSA-N 0 1 235.247 -0.085 10 0 BBAEMN O[C@H]1COCC[C@H]1Nc1ncnc2[nH]cnc21 ZINC000624685036 342819461 /nfs/dbraw/zinc/81/94/61/342819461.db2.gz YABUUBXLIIBDBK-RQJHMYQMSA-N 0 1 235.247 -0.085 10 0 BBAEMN COCCCN1C[C@H](C(N)=O)O[C@@H](C)C1 ZINC000625736517 344061969 /nfs/dbraw/zinc/06/19/69/344061969.db2.gz DUJWIKXKKNIZHG-DTWKUNHWSA-N 0 1 216.281 -0.403 10 0 BBAEMN COCCCN1C[C@H](C)O[C@H](C(N)=O)C1 ZINC000625736523 344061690 /nfs/dbraw/zinc/06/16/90/344061690.db2.gz DUJWIKXKKNIZHG-IUCAKERBSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@H](C)N1C[C@H](C)O[C@H](C(N)=O)C1 ZINC000625738542 344053204 /nfs/dbraw/zinc/05/32/04/344053204.db2.gz AZIODSQJNKXUHR-CIUDSAMLSA-N 0 1 216.281 -0.404 10 0 BBAEMN COC[C@H](C)N1C[C@H](C(N)=O)O[C@@H](C)C1 ZINC000625738543 344053281 /nfs/dbraw/zinc/05/32/81/344053281.db2.gz AZIODSQJNKXUHR-XHNCKOQMSA-N 0 1 216.281 -0.404 10 0 BBAEMN C[C@H]1CN(CC2(O)CCC2)C[C@H](C(N)=O)O1 ZINC000625739495 344054038 /nfs/dbraw/zinc/05/40/38/344054038.db2.gz OGGMCNSLTUWVEA-DTWKUNHWSA-N 0 1 228.292 -0.524 10 0 BBAEMN C[C@H]1CN(CC2(O)CCC2)C[C@@H](C(N)=O)O1 ZINC000625739496 344054190 /nfs/dbraw/zinc/05/41/90/344054190.db2.gz OGGMCNSLTUWVEA-IUCAKERBSA-N 0 1 228.292 -0.524 10 0 BBAEMN CO[C@H](C)CN1C[C@H](C(N)=O)O[C@@H](C)C1 ZINC000625741816 487843750 /nfs/dbraw/zinc/84/37/50/487843750.db2.gz VCMPXEFSUVNRQS-HRDYMLBCSA-N 0 1 216.281 -0.404 10 0 BBAEMN CO[C@H](C)CN1C[C@H](C)O[C@H](C(N)=O)C1 ZINC000625741817 487843768 /nfs/dbraw/zinc/84/37/68/487843768.db2.gz VCMPXEFSUVNRQS-VGMNWLOBSA-N 0 1 216.281 -0.404 10 0 BBAEMN CN1CCC[C@@H]1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629232396 360962360 /nfs/dbraw/zinc/96/23/60/360962360.db2.gz JJAISRVRHFPIHW-AEJSXWLSSA-N 0 1 228.292 -0.653 10 0 BBAEMN CN1CCC[C@@H]1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629232397 360962231 /nfs/dbraw/zinc/96/22/31/360962231.db2.gz JJAISRVRHFPIHW-BBBLOLIVSA-N 0 1 228.292 -0.653 10 0 BBAEMN CN1CCC[C@@H]1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629232398 360962052 /nfs/dbraw/zinc/96/20/52/360962052.db2.gz JJAISRVRHFPIHW-IVZWLZJFSA-N 0 1 228.292 -0.653 10 0 BBAEMN Cc1n[nH]c(C(=O)N[C@@H]2CCOC[C@@H]2O)c1C ZINC000629235001 360962595 /nfs/dbraw/zinc/96/25/95/360962595.db2.gz IIABYJNHEYOJTM-BDAKNGLRSA-N 0 1 239.275 -0.094 10 0 BBAEMN Cc1n[nH]c(C(=O)N[C@H]2CCOC[C@H]2O)c1C ZINC000629235006 360963348 /nfs/dbraw/zinc/96/33/48/360963348.db2.gz IIABYJNHEYOJTM-DTWKUNHWSA-N 0 1 239.275 -0.094 10 0 BBAEMN Cc1n[nH]c(C(=O)N[C@H]2CCOC[C@@H]2O)c1C ZINC000629235007 360963110 /nfs/dbraw/zinc/96/31/10/360963110.db2.gz IIABYJNHEYOJTM-IUCAKERBSA-N 0 1 239.275 -0.094 10 0 BBAEMN Cc1c(CN[C@@H]2COCC[C@H]2O)cnn1C ZINC000631271818 372271233 /nfs/dbraw/zinc/27/12/33/372271233.db2.gz JFHWJFCRPNTHGU-GHMZBOCLSA-N 0 1 225.292 -0.032 10 0 BBAEMN O=C(Nc1nn[n-]n1)[C@]12CCC[C@H]1C[NH2+]C2 ZINC000634736655 344127460 /nfs/dbraw/zinc/12/74/60/344127460.db2.gz VCTNABOXFMPHSL-RCOVLWMOSA-N 0 1 222.252 -0.472 10 0 BBAEMN O=C(Nc1nnn[n-]1)[C@]12CCC[C@H]1C[NH2+]C2 ZINC000634736655 344127458 /nfs/dbraw/zinc/12/74/58/344127458.db2.gz VCTNABOXFMPHSL-RCOVLWMOSA-N 0 1 222.252 -0.472 10 0 BBAEMN COC[C@@H](N)C(=O)N1C[C@@H]2COC[C@@H]2C1 ZINC000634773371 344292281 /nfs/dbraw/zinc/29/22/81/344292281.db2.gz AIFWNJJSUPHSCV-HRDYMLBCSA-N 0 1 214.265 -0.935 10 0 BBAEMN COC[C@H](N)C(=O)N1C[C@@H]2COC[C@@H]2C1 ZINC000634773372 344292182 /nfs/dbraw/zinc/29/21/82/344292182.db2.gz AIFWNJJSUPHSCV-YIZRAAEISA-N 0 1 214.265 -0.935 10 0 BBAEMN COC[C@H](C)NC(=O)[C@@]1(C)CNCCO1 ZINC000637876779 351742686 /nfs/dbraw/zinc/74/26/86/351742686.db2.gz OTNDYRZCNJKWTB-WCBMZHEXSA-N 0 1 216.281 -0.484 10 0 BBAEMN COC[C@H](C)NC(=O)[C@]1(C)CNCCO1 ZINC000637876780 351742651 /nfs/dbraw/zinc/74/26/51/351742651.db2.gz OTNDYRZCNJKWTB-WPRPVWTQSA-N 0 1 216.281 -0.484 10 0 BBAEMN C[C@@H](O)CCNC(=O)[C@@]1(C)CNCCO1 ZINC000637911716 351785633 /nfs/dbraw/zinc/78/56/33/351785633.db2.gz YNUKCUBAOJLPCI-PSASIEDQSA-N 0 1 216.281 -0.748 10 0 BBAEMN C[C@@H](O)CCNC(=O)[C@]1(C)CNCCO1 ZINC000637911717 351785896 /nfs/dbraw/zinc/78/58/96/351785896.db2.gz YNUKCUBAOJLPCI-SCZZXKLOSA-N 0 1 216.281 -0.748 10 0 BBAEMN C[C@H](O)CCNC(=O)[C@@]1(C)CNCCO1 ZINC000637911718 351786002 /nfs/dbraw/zinc/78/60/02/351786002.db2.gz YNUKCUBAOJLPCI-WCBMZHEXSA-N 0 1 216.281 -0.748 10 0 BBAEMN C[C@H](O)CCNC(=O)[C@]1(C)CNCCO1 ZINC000637911719 351785871 /nfs/dbraw/zinc/78/58/71/351785871.db2.gz YNUKCUBAOJLPCI-WPRPVWTQSA-N 0 1 216.281 -0.748 10 0 BBAEMN C[C@]1(C(=O)N[C@@H]2CCC[C@@H](O)C2)CNCCO1 ZINC000637929327 411446485 /nfs/dbraw/zinc/44/64/85/411446485.db2.gz WLMULQBGPFOQGA-CKYFFXLPSA-N 0 1 242.319 -0.215 10 0 BBAEMN C[C@]1(C(=O)N[C@H]2CCC[C@@H](O)C2)CNCCO1 ZINC000637929328 411447428 /nfs/dbraw/zinc/44/74/28/411447428.db2.gz WLMULQBGPFOQGA-HOSYDEDBSA-N 0 1 242.319 -0.215 10 0 BBAEMN C[C@]1(C(=O)N[C@H]2CCC[C@H](O)C2)CNCCO1 ZINC000637929329 411446805 /nfs/dbraw/zinc/44/68/05/411446805.db2.gz WLMULQBGPFOQGA-JBLDHEPKSA-N 0 1 242.319 -0.215 10 0 BBAEMN C[C@]1(C(=O)N[C@@H]2CCC[C@H](O)C2)CNCCO1 ZINC000637929330 411447386 /nfs/dbraw/zinc/44/73/86/411447386.db2.gz WLMULQBGPFOQGA-JFGNBEQYSA-N 0 1 242.319 -0.215 10 0 BBAEMN C[C@]1(C(=O)NC[C@H]2CCC[C@H]2O)CNCCO1 ZINC000637963893 351837043 /nfs/dbraw/zinc/83/70/43/351837043.db2.gz GNDWDWOYKRSCSX-CKYFFXLPSA-N 0 1 242.319 -0.358 10 0 BBAEMN C[C@]1(C(=O)NC[C@@H]2CCC[C@H]2O)CNCCO1 ZINC000637963894 351836717 /nfs/dbraw/zinc/83/67/17/351836717.db2.gz GNDWDWOYKRSCSX-HOSYDEDBSA-N 0 1 242.319 -0.358 10 0 BBAEMN C[C@]1(C(=O)NC[C@@H]2CCC[C@@H]2O)CNCCO1 ZINC000637963895 351837131 /nfs/dbraw/zinc/83/71/31/351837131.db2.gz GNDWDWOYKRSCSX-JBLDHEPKSA-N 0 1 242.319 -0.358 10 0 BBAEMN C[C@]1(C(=O)NC[C@H]2CCC[C@@H]2O)CNCCO1 ZINC000637963896 351836712 /nfs/dbraw/zinc/83/67/12/351836712.db2.gz GNDWDWOYKRSCSX-JFGNBEQYSA-N 0 1 242.319 -0.358 10 0 BBAEMN C[C@]1(C(=O)N[C@H]2CCCOC2)CNCCO1 ZINC000637981551 386834562 /nfs/dbraw/zinc/83/45/62/386834562.db2.gz IJOGCFPJOWNGFY-GXSJLCMTSA-N 0 1 228.292 -0.340 10 0 BBAEMN C[C@@]1(C(=O)N[C@@H]2CCCOC2)CNCCO1 ZINC000637981552 386834879 /nfs/dbraw/zinc/83/48/79/386834879.db2.gz IJOGCFPJOWNGFY-KOLCDFICSA-N 0 1 228.292 -0.340 10 0 BBAEMN C[C@]1(C(=O)N[C@@H]2CCCOC2)CNCCO1 ZINC000637981553 386836057 /nfs/dbraw/zinc/83/60/57/386836057.db2.gz IJOGCFPJOWNGFY-MWLCHTKSSA-N 0 1 228.292 -0.340 10 0 BBAEMN C[C@@]1(C(=O)N[C@H]2CCCOC2)CNCCO1 ZINC000637981554 386835619 /nfs/dbraw/zinc/83/56/19/386835619.db2.gz IJOGCFPJOWNGFY-ONGXEEELSA-N 0 1 228.292 -0.340 10 0 BBAEMN CC1(CNC(=O)[C@@]2(C)CNCCO2)COC1 ZINC000637993050 351870619 /nfs/dbraw/zinc/87/06/19/351870619.db2.gz OWIBQSSROYPDOW-LLVKDONJSA-N 0 1 228.292 -0.482 10 0 BBAEMN CC1(CNC(=O)[C@]2(C)CNCCO2)COC1 ZINC000637993051 351870318 /nfs/dbraw/zinc/87/03/18/351870318.db2.gz OWIBQSSROYPDOW-NSHDSACASA-N 0 1 228.292 -0.482 10 0 BBAEMN CO[C@@]1(CN2CCO[C@@H](CO)C2)CCOC1 ZINC000638066326 351937645 /nfs/dbraw/zinc/93/76/45/351937645.db2.gz GLTDFJUPWHMNBI-GHMZBOCLSA-N 0 1 231.292 -0.515 10 0 BBAEMN CO[C@]1(CN2CCO[C@@H](CO)C2)CCOC1 ZINC000638066327 351937915 /nfs/dbraw/zinc/93/79/15/351937915.db2.gz GLTDFJUPWHMNBI-MNOVXSKESA-N 0 1 231.292 -0.515 10 0 BBAEMN CO[C@]1(CN2CCO[C@H](CO)C2)CCOC1 ZINC000638066328 351937928 /nfs/dbraw/zinc/93/79/28/351937928.db2.gz GLTDFJUPWHMNBI-QWRGUYRKSA-N 0 1 231.292 -0.515 10 0 BBAEMN CO[C@@]1(CN2CCO[C@H](CO)C2)CCOC1 ZINC000638066329 351937510 /nfs/dbraw/zinc/93/75/10/351937510.db2.gz GLTDFJUPWHMNBI-WDEREUQCSA-N 0 1 231.292 -0.515 10 0 BBAEMN C[C@@H]1OCC[C@@H]1NC(=O)[C@@]1(C)CNCCO1 ZINC000638172292 352039901 /nfs/dbraw/zinc/03/99/01/352039901.db2.gz YJNDRDHDIDKKRO-ATZCPNFKSA-N 0 1 228.292 -0.342 10 0 BBAEMN C[C@@H]1OCC[C@H]1NC(=O)[C@@]1(C)CNCCO1 ZINC000638172293 352039418 /nfs/dbraw/zinc/03/94/18/352039418.db2.gz YJNDRDHDIDKKRO-IQJOONFLSA-N 0 1 228.292 -0.342 10 0 BBAEMN C[C@@H]1OCC[C@H]1NC(=O)[C@]1(C)CNCCO1 ZINC000638172294 352039781 /nfs/dbraw/zinc/03/97/81/352039781.db2.gz YJNDRDHDIDKKRO-NGZCFLSTSA-N 0 1 228.292 -0.342 10 0 BBAEMN C[C@@H]1OCC[C@@H]1NC(=O)[C@]1(C)CNCCO1 ZINC000638172295 352039371 /nfs/dbraw/zinc/03/93/71/352039371.db2.gz YJNDRDHDIDKKRO-QXEWZRGKSA-N 0 1 228.292 -0.342 10 0 BBAEMN CC(C)(C)[C@H](O)CNC(=O)[C@@]1(C)CNCCO1 ZINC000638278227 352114726 /nfs/dbraw/zinc/11/47/26/352114726.db2.gz GVAZAEFMNFTXKT-BXKDBHETSA-N 0 1 244.335 -0.112 10 0 BBAEMN CC(C)(C)[C@@H](O)CNC(=O)[C@]1(C)CNCCO1 ZINC000638278228 352114762 /nfs/dbraw/zinc/11/47/62/352114762.db2.gz GVAZAEFMNFTXKT-CABZTGNLSA-N 0 1 244.335 -0.112 10 0 BBAEMN CC(C)(C)[C@@H](O)CNC(=O)[C@@]1(C)CNCCO1 ZINC000638278229 352114625 /nfs/dbraw/zinc/11/46/25/352114625.db2.gz GVAZAEFMNFTXKT-JOYOIKCWSA-N 0 1 244.335 -0.112 10 0 BBAEMN CC(C)(C)[C@H](O)CNC(=O)[C@]1(C)CNCCO1 ZINC000638278230 352114514 /nfs/dbraw/zinc/11/45/14/352114514.db2.gz GVAZAEFMNFTXKT-SKDRFNHKSA-N 0 1 244.335 -0.112 10 0 BBAEMN CC(C)[C@H]1CNCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000638487474 352296536 /nfs/dbraw/zinc/29/65/36/352296536.db2.gz OXXMJUBOCINHSM-NXEZZACHSA-N 0 1 239.319 -0.421 10 0 BBAEMN CC(C)[C@@H]1CNCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000638487476 352296308 /nfs/dbraw/zinc/29/63/08/352296308.db2.gz OXXMJUBOCINHSM-UWVGGRQHSA-N 0 1 239.319 -0.421 10 0 BBAEMN CC(C)[C@H]1CNCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000638487478 352296322 /nfs/dbraw/zinc/29/63/22/352296322.db2.gz OXXMJUBOCINHSM-VHSXEESVSA-N 0 1 239.319 -0.421 10 0 BBAEMN CC(C)[C@@H]1CNCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000638487479 352296430 /nfs/dbraw/zinc/29/64/30/352296430.db2.gz OXXMJUBOCINHSM-ZJUUUORDSA-N 0 1 239.319 -0.421 10 0 BBAEMN COC[C@H](N)C(=O)NCc1cccnc1C ZINC000638601411 352436652 /nfs/dbraw/zinc/43/66/52/352436652.db2.gz MZVYSCTTZBQSOB-JTQLQIEISA-N 0 1 223.276 -0.020 10 0 BBAEMN COC[C@@H](N)C(=O)NCc1cccnc1C ZINC000638601412 352437016 /nfs/dbraw/zinc/43/70/16/352437016.db2.gz MZVYSCTTZBQSOB-SNVBAGLBSA-N 0 1 223.276 -0.020 10 0 BBAEMN CCOC[C@H]1CN(C(=O)[C@H](N)COC)CCO1 ZINC000638605698 352440986 /nfs/dbraw/zinc/44/09/86/352440986.db2.gz OPMMUIGDADIKBF-NXEZZACHSA-N 0 1 246.307 -0.776 10 0 BBAEMN CCOC[C@@H]1CN(C(=O)[C@@H](N)COC)CCO1 ZINC000638605699 352441327 /nfs/dbraw/zinc/44/13/27/352441327.db2.gz OPMMUIGDADIKBF-UWVGGRQHSA-N 0 1 246.307 -0.776 10 0 BBAEMN CCOC[C@@H]1CN(C(=O)[C@H](N)COC)CCO1 ZINC000638605700 352440723 /nfs/dbraw/zinc/44/07/23/352440723.db2.gz OPMMUIGDADIKBF-VHSXEESVSA-N 0 1 246.307 -0.776 10 0 BBAEMN CCOC[C@H]1CN(C(=O)[C@@H](N)COC)CCO1 ZINC000638605701 352441282 /nfs/dbraw/zinc/44/12/82/352441282.db2.gz OPMMUIGDADIKBF-ZJUUUORDSA-N 0 1 246.307 -0.776 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCO[C@@H](CCF)C1 ZINC000638684539 352522250 /nfs/dbraw/zinc/52/22/50/352522250.db2.gz TXGOERUAWCIAEO-DTWKUNHWSA-N 0 1 234.271 -0.453 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCO[C@H](CCF)C1 ZINC000638684542 352522255 /nfs/dbraw/zinc/52/22/55/352522255.db2.gz TXGOERUAWCIAEO-RKDXNWHRSA-N 0 1 234.271 -0.453 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CO[C@H](C2CC2)C1 ZINC000638694356 352530936 /nfs/dbraw/zinc/53/09/36/352530936.db2.gz DZEICWMJFBHZCI-GUBZILKMSA-N 0 1 228.292 -0.356 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CO[C@@H](C2CC2)C1 ZINC000638694357 352531062 /nfs/dbraw/zinc/53/10/62/352531062.db2.gz DZEICWMJFBHZCI-KXUCPTDWSA-N 0 1 228.292 -0.356 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CO[C@@H](C2CC2)C1 ZINC000638694358 352531231 /nfs/dbraw/zinc/53/12/31/352531231.db2.gz DZEICWMJFBHZCI-LPEHRKFASA-N 0 1 228.292 -0.356 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CO[C@H](C2CC2)C1 ZINC000638694359 352531352 /nfs/dbraw/zinc/53/13/52/352531352.db2.gz DZEICWMJFBHZCI-UTLUCORTSA-N 0 1 228.292 -0.356 10 0 BBAEMN COC[C@@H](N)C(=O)NC1(C(F)F)CC1 ZINC000638726929 352585831 /nfs/dbraw/zinc/58/58/31/352585831.db2.gz XCMHEAZSXSYFQH-RXMQYKEDSA-N 0 1 208.208 -0.126 10 0 BBAEMN COC[C@H](N)C(=O)NC1(C(F)F)CC1 ZINC000638726931 352585345 /nfs/dbraw/zinc/58/53/45/352585345.db2.gz XCMHEAZSXSYFQH-YFKPBYRVSA-N 0 1 208.208 -0.126 10 0 BBAEMN CCN1CC[C@H](NC(=O)[C@H]2C[C@H](F)CN2)C1=O ZINC000638825601 353006520 /nfs/dbraw/zinc/00/65/20/353006520.db2.gz UOXOYBODYUIAID-XHNCKOQMSA-N 0 1 243.282 -0.577 10 0 BBAEMN COCCCNC(=O)CN1CC[C@@H](O)C[C@H]1C ZINC000639940543 357955147 /nfs/dbraw/zinc/95/51/47/357955147.db2.gz HJLPUQZQCGKPND-GHMZBOCLSA-N 0 1 244.335 -0.016 10 0 BBAEMN C[C@@H]1C[C@H](O)CCN1CC(=O)N1CCNC1=O ZINC000639940743 357955696 /nfs/dbraw/zinc/95/56/96/357955696.db2.gz OHLCPRHORYZDBW-RKDXNWHRSA-N 0 1 241.291 -0.617 10 0 BBAEMN CCNC(=O)CN1CC[C@@H](O)C[C@H]1C ZINC000639940946 357956740 /nfs/dbraw/zinc/95/67/40/357956740.db2.gz QJWUABPGXKCVSX-RKDXNWHRSA-N 0 1 200.282 -0.032 10 0 BBAEMN C[C@@H]1C[C@H](O)CCN1CC(=O)N1CCOCC1 ZINC000639942581 357958852 /nfs/dbraw/zinc/95/88/52/357958852.db2.gz ULUFOIGSYWZVPK-GHMZBOCLSA-N 0 1 242.319 -0.310 10 0 BBAEMN COC[C@@]1(C(=O)[O-])CCC[N@H+]1CC(N)=O ZINC000643877969 384723424 /nfs/dbraw/zinc/72/34/24/384723424.db2.gz FSMBFNOQJBVQQR-SECBINFHSA-N 0 1 216.237 -0.963 10 0 BBAEMN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1CC(N)=O ZINC000643877969 384723420 /nfs/dbraw/zinc/72/34/20/384723420.db2.gz FSMBFNOQJBVQQR-SECBINFHSA-N 0 1 216.237 -0.963 10 0 BBAEMN COC[C@]1(C(=O)[O-])CCC[N@H+]1CC(N)=O ZINC000643877970 384724846 /nfs/dbraw/zinc/72/48/46/384724846.db2.gz FSMBFNOQJBVQQR-VIFPVBQESA-N 0 1 216.237 -0.963 10 0 BBAEMN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CC(N)=O ZINC000643877970 384724843 /nfs/dbraw/zinc/72/48/43/384724843.db2.gz FSMBFNOQJBVQQR-VIFPVBQESA-N 0 1 216.237 -0.963 10 0 BBAEMN CNC(=O)C[N@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643878189 384723827 /nfs/dbraw/zinc/72/38/27/384723827.db2.gz MCBOCAZHOUHPNJ-JTQLQIEISA-N 0 1 230.264 -0.702 10 0 BBAEMN CNC(=O)C[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643878189 384723820 /nfs/dbraw/zinc/72/38/20/384723820.db2.gz MCBOCAZHOUHPNJ-JTQLQIEISA-N 0 1 230.264 -0.702 10 0 BBAEMN CNC(=O)C[N@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643878190 384726354 /nfs/dbraw/zinc/72/63/54/384726354.db2.gz MCBOCAZHOUHPNJ-SNVBAGLBSA-N 0 1 230.264 -0.702 10 0 BBAEMN CNC(=O)C[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643878190 384726346 /nfs/dbraw/zinc/72/63/46/384726346.db2.gz MCBOCAZHOUHPNJ-SNVBAGLBSA-N 0 1 230.264 -0.702 10 0 BBAEMN COC[C@@]1(C(=O)[O-])CCC[N@H+]1CC(=O)N(C)C ZINC000643878597 384724907 /nfs/dbraw/zinc/72/49/07/384724907.db2.gz ZJHPYJUFYLNVAZ-LLVKDONJSA-N 0 1 244.291 -0.360 10 0 BBAEMN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)N(C)C ZINC000643878597 384724902 /nfs/dbraw/zinc/72/49/02/384724902.db2.gz ZJHPYJUFYLNVAZ-LLVKDONJSA-N 0 1 244.291 -0.360 10 0 BBAEMN COC[C@]1(C(=O)[O-])CCC[N@H+]1CC(=O)N(C)C ZINC000643878598 384725927 /nfs/dbraw/zinc/72/59/27/384725927.db2.gz ZJHPYJUFYLNVAZ-NSHDSACASA-N 0 1 244.291 -0.360 10 0 BBAEMN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)N(C)C ZINC000643878598 384725921 /nfs/dbraw/zinc/72/59/21/384725921.db2.gz ZJHPYJUFYLNVAZ-NSHDSACASA-N 0 1 244.291 -0.360 10 0 BBAEMN CCN(CC(=O)N(C)C)C(=O)[C@H]1C[C@H](F)CN1 ZINC000645486435 386458276 /nfs/dbraw/zinc/45/82/76/386458276.db2.gz LTMYSQHAWNZILD-DTWKUNHWSA-N 0 1 245.298 -0.377 10 0 BBAEMN CCNC(=O)CN(C)C(=O)[C@H]1C[C@H](F)CN1 ZINC000645613192 387905543 /nfs/dbraw/zinc/90/55/43/387905543.db2.gz IMIJPSQWIVOEDL-JGVFFNPUSA-N 0 1 231.271 -0.719 10 0 BBAEMN O=C(NCc1c[nH]nn1)[C@@H]1CC(F)(F)CN1 ZINC000646142647 388155565 /nfs/dbraw/zinc/15/55/65/388155565.db2.gz WSUFGRSYCGLEMY-LURJTMIESA-N 0 1 231.206 -0.582 10 0 BBAEMN O=C(NCc1c[nH]nn1)[C@H]1CC(F)(F)CN1 ZINC000646142648 388155586 /nfs/dbraw/zinc/15/55/86/388155586.db2.gz WSUFGRSYCGLEMY-ZCFIWIBFSA-N 0 1 231.206 -0.582 10 0 BBAEMN CCN(C)C(=O)[C@H](C)NC(=O)[C@H]1C[C@H](F)CN1 ZINC000646554036 388381322 /nfs/dbraw/zinc/38/13/22/388381322.db2.gz FFEAGDASERDSQX-XHNCKOQMSA-N 0 1 245.298 -0.331 10 0 BBAEMN Cc1cc(CNC(=O)[C@H]2COCCN2)n[nH]1 ZINC000648079710 387509118 /nfs/dbraw/zinc/50/91/18/387509118.db2.gz MILIBWNXTNYCPJ-SECBINFHSA-N 0 1 224.264 -0.677 10 0 BBAEMN Cc1cc(CNC(=O)[C@H]2NCCO[C@@H]2C)n[nH]1 ZINC000648079836 387510647 /nfs/dbraw/zinc/51/06/47/387510647.db2.gz XFTLSNUMVLEFAA-SCZZXKLOSA-N 0 1 238.291 -0.289 10 0 BBAEMN CCNC(=O)C[N@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000649450046 398252561 /nfs/dbraw/zinc/25/25/61/398252561.db2.gz GCCWBVFRBCKOFR-LLVKDONJSA-N 0 1 244.291 -0.312 10 0 BBAEMN CCNC(=O)C[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000649450046 398252559 /nfs/dbraw/zinc/25/25/59/398252559.db2.gz GCCWBVFRBCKOFR-LLVKDONJSA-N 0 1 244.291 -0.312 10 0 BBAEMN CCNC(=O)C[N@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000649450047 398252517 /nfs/dbraw/zinc/25/25/17/398252517.db2.gz GCCWBVFRBCKOFR-NSHDSACASA-N 0 1 244.291 -0.312 10 0 BBAEMN CCNC(=O)C[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000649450047 398252515 /nfs/dbraw/zinc/25/25/15/398252515.db2.gz GCCWBVFRBCKOFR-NSHDSACASA-N 0 1 244.291 -0.312 10 0 BBAEMN NC(=O)c1ccc(=NCCC2CC[NH2+]CC2)[n-]n1 ZINC000650311144 398095362 /nfs/dbraw/zinc/09/53/62/398095362.db2.gz OQEBCCQERDFXDO-UHFFFAOYSA-N 0 1 249.318 -0.201 10 0 BBAEMN COC[C@@H](N)C(=O)NCC1(COC)CC1 ZINC000655490624 410806934 /nfs/dbraw/zinc/80/69/34/410806934.db2.gz OENPSIUPPLVKOK-MRVPVSSYSA-N 0 1 216.281 -0.497 10 0 BBAEMN CN(C)c1ncc(CN[C@@H]2CCNC2=O)n1C ZINC000657523005 411540892 /nfs/dbraw/zinc/54/08/92/411540892.db2.gz JFGBSIHBJYSIGO-SECBINFHSA-N 0 1 237.307 -0.536 10 0 BBAEMN C=Cn1cc(CN[C@@H]2CCNC2=O)cn1 ZINC000657524086 411540456 /nfs/dbraw/zinc/54/04/56/411540456.db2.gz RARQCTQLRFDSTE-SECBINFHSA-N 0 1 206.249 -0.038 10 0 BBAEMN N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCNC1=O ZINC000659329423 411395462 /nfs/dbraw/zinc/39/54/62/411395462.db2.gz NMRDZHZELLHYRG-GHMZBOCLSA-N 0 1 247.298 -0.439 10 0 BBAEMN N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCNC1=O ZINC000659329426 411395708 /nfs/dbraw/zinc/39/57/08/411395708.db2.gz NMRDZHZELLHYRG-WDEREUQCSA-N 0 1 247.298 -0.439 10 0 BBAEMN CNC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 ZINC000660091092 411226610 /nfs/dbraw/zinc/22/66/10/411226610.db2.gz JCRLJVBEDGLDLS-NXEZZACHSA-N 0 1 227.308 -0.143 10 0 BBAEMN CCN1CC[C@H](N2C[C@H](O)C[C@@H]2CO)C1=O ZINC000660313345 411567738 /nfs/dbraw/zinc/56/77/38/411567738.db2.gz FOUUDMONVYYPSB-BBBLOLIVSA-N 0 1 228.292 -0.965 10 0 BBAEMN CCN1CC[C@H](N2C[C@@H](O)C[C@@H]2CO)C1=O ZINC000660313347 411568103 /nfs/dbraw/zinc/56/81/03/411568103.db2.gz FOUUDMONVYYPSB-UTLUCORTSA-N 0 1 228.292 -0.965 10 0 BBAEMN OC[C@@H]1COCCN1CC1(O)CCC1 ZINC000661563590 410841730 /nfs/dbraw/zinc/84/17/30/410841730.db2.gz YHGMXNPUCVMGHN-SECBINFHSA-N 0 1 201.266 -0.406 10 0 BBAEMN OC[C@H]1COCCN1CC1(O)CCC1 ZINC000661563591 410842684 /nfs/dbraw/zinc/84/26/84/410842684.db2.gz YHGMXNPUCVMGHN-VIFPVBQESA-N 0 1 201.266 -0.406 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H]1CC[N@@H+](C(C)(C)C)C1 ZINC000662621712 409793058 /nfs/dbraw/zinc/79/30/58/409793058.db2.gz JFMHDCIPUKGAKR-NXEZZACHSA-N 0 1 243.351 -0.051 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H]1CC[N@@H+](C(C)(C)C)C1 ZINC000662621713 409793424 /nfs/dbraw/zinc/79/34/24/409793424.db2.gz JFMHDCIPUKGAKR-UWVGGRQHSA-N 0 1 243.351 -0.051 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H]1CC[N@@H+](C(C)(C)C)C1 ZINC000662621714 409792601 /nfs/dbraw/zinc/79/26/01/409792601.db2.gz JFMHDCIPUKGAKR-VHSXEESVSA-N 0 1 243.351 -0.051 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H]1CC[N@@H+](C(C)(C)C)C1 ZINC000662621715 409794109 /nfs/dbraw/zinc/79/41/09/409794109.db2.gz JFMHDCIPUKGAKR-ZJUUUORDSA-N 0 1 243.351 -0.051 10 0 BBAEMN COC[C@H](N)C(=O)NCCO[C@H]1CC1(F)F ZINC000662645476 412255023 /nfs/dbraw/zinc/25/50/23/412255023.db2.gz JJOWNMCDTOKIIR-BQBZGAKWSA-N 0 1 238.234 -0.500 10 0 BBAEMN COC[C@H](N)C(=O)NCCO[C@@H]1CC1(F)F ZINC000662645477 412255062 /nfs/dbraw/zinc/25/50/62/412255062.db2.gz JJOWNMCDTOKIIR-NKWVEPMBSA-N 0 1 238.234 -0.500 10 0 BBAEMN COC[C@@H](N)C(=O)NCCO[C@@H]1CC1(F)F ZINC000662645479 412254862 /nfs/dbraw/zinc/25/48/62/412254862.db2.gz JJOWNMCDTOKIIR-RNFRBKRXSA-N 0 1 238.234 -0.500 10 0 BBAEMN COC[C@@H](N)C(=O)NCCO[C@H]1CC1(F)F ZINC000662645481 412255166 /nfs/dbraw/zinc/25/51/66/412255166.db2.gz JJOWNMCDTOKIIR-RQJHMYQMSA-N 0 1 238.234 -0.500 10 0 BBAEMN COC[C@@H](N)C(=O)NCCc1ccoc1 ZINC000662664384 409822276 /nfs/dbraw/zinc/82/22/76/409822276.db2.gz WMSOCVMVWUDPNN-SECBINFHSA-N 0 1 212.249 -0.088 10 0 BBAEMN COC[C@H](N)C(=O)NCCc1ccoc1 ZINC000662664386 409821916 /nfs/dbraw/zinc/82/19/16/409821916.db2.gz WMSOCVMVWUDPNN-VIFPVBQESA-N 0 1 212.249 -0.088 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@@H](C)O[C@@H](C)C1 ZINC000662695592 409842942 /nfs/dbraw/zinc/84/29/42/409842942.db2.gz ADLNRBKAXSJINP-UTLUCORTSA-N 0 1 230.308 -0.014 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@H]2COC[C@H]2C1 ZINC000662709980 409861503 /nfs/dbraw/zinc/86/15/03/409861503.db2.gz FGDZDIXKGUCOGR-AEJSXWLSSA-N 0 1 228.292 -0.545 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@@H]2COC[C@H]2C1 ZINC000662709985 409859857 /nfs/dbraw/zinc/85/98/57/409859857.db2.gz FGDZDIXKGUCOGR-BBBLOLIVSA-N 0 1 228.292 -0.545 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@H]2COC[C@@H]2C1 ZINC000662709990 409860099 /nfs/dbraw/zinc/86/00/99/409860099.db2.gz FGDZDIXKGUCOGR-GUBZILKMSA-N 0 1 228.292 -0.545 10 0 BBAEMN COC[C@H](N)C(=O)N1CC[C@@H]2COC[C@@H]2C1 ZINC000662709991 409860475 /nfs/dbraw/zinc/86/04/75/409860475.db2.gz FGDZDIXKGUCOGR-UTLUCORTSA-N 0 1 228.292 -0.545 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](OC)CC1 ZINC000662836059 412316772 /nfs/dbraw/zinc/31/67/72/412316772.db2.gz UVCRENSPUKFUKG-NXEZZACHSA-N 0 1 230.308 -0.012 10 0 BBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](OC)CC1 ZINC000662836061 412317152 /nfs/dbraw/zinc/31/71/52/412317152.db2.gz UVCRENSPUKFUKG-VHSXEESVSA-N 0 1 230.308 -0.012 10 0 BBAEMN CC(C)(C)[C@H](N)C(=O)N[C@@H]1CCNC1=O ZINC000662838484 412317229 /nfs/dbraw/zinc/31/72/29/412317229.db2.gz HFAKZQJHDABGFE-RNFRBKRXSA-N 0 1 213.281 -0.636 10 0 BBAEMN C[C@@](N)(C(=O)N[C@@H]1CCNC1=O)c1ccccc1 ZINC000662839134 412316256 /nfs/dbraw/zinc/31/62/56/412316256.db2.gz NQOMEWBOUCVQTD-MFKMUULPSA-N 0 1 247.298 -0.135 10 0 BBAEMN C[C@](N)(C(=O)N[C@@H]1CCNC1=O)c1ccccc1 ZINC000662839135 412316379 /nfs/dbraw/zinc/31/63/79/412316379.db2.gz NQOMEWBOUCVQTD-ZWNOBZJWSA-N 0 1 247.298 -0.135 10 0 BBAEMN Nc1ccncc1C(=O)N[C@@H]1CCNC1=O ZINC000662839591 409947918 /nfs/dbraw/zinc/94/79/18/409947918.db2.gz VDVHIMAOYKRIDO-MRVPVSSYSA-N 0 1 220.232 -0.888 10 0 BBAEMN COC[C@@H](N)C(=O)N(C)C1(COC)CC1 ZINC000662848976 412321577 /nfs/dbraw/zinc/32/15/77/412321577.db2.gz DEYQOBLZMWSXGM-MRVPVSSYSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@H](N)C(=O)N(C)C1(COC)CC1 ZINC000662848978 412322192 /nfs/dbraw/zinc/32/21/92/412322192.db2.gz DEYQOBLZMWSXGM-QMMMGPOBSA-N 0 1 216.281 -0.403 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@@H](CO)C1CCC1 ZINC000662852492 412323405 /nfs/dbraw/zinc/32/34/05/412323405.db2.gz KVZIVUDVVODDBJ-BDAKNGLRSA-N 0 1 216.281 -0.763 10 0 BBAEMN COC[C@H](N)C(=O)N[C@H](CO)C1CCC1 ZINC000662852493 412322858 /nfs/dbraw/zinc/32/28/58/412322858.db2.gz KVZIVUDVVODDBJ-DTWKUNHWSA-N 0 1 216.281 -0.763 10 0 BBAEMN COC[C@H](N)C(=O)N[C@@H](CO)C1CCC1 ZINC000662852494 412323447 /nfs/dbraw/zinc/32/34/47/412323447.db2.gz KVZIVUDVVODDBJ-IUCAKERBSA-N 0 1 216.281 -0.763 10 0 BBAEMN COC[C@@H](N)C(=O)N[C@H](CO)C1CCC1 ZINC000662852495 412323435 /nfs/dbraw/zinc/32/34/35/412323435.db2.gz KVZIVUDVVODDBJ-RKDXNWHRSA-N 0 1 216.281 -0.763 10 0 BBAEMN COC[C@@H](N)C(=O)NCCOCCF ZINC000663003622 487803503 /nfs/dbraw/zinc/80/35/03/487803503.db2.gz LSDQSOBCYWLKMJ-SSDOTTSWSA-N 0 1 208.233 -0.938 10 0 BBAEMN COC[C@H](N)C(=O)NCCOCCF ZINC000663003623 487803407 /nfs/dbraw/zinc/80/34/07/487803407.db2.gz LSDQSOBCYWLKMJ-ZETCQYMHSA-N 0 1 208.233 -0.938 10 0 BBAEMN NS(=O)(=O)[C@@H]1C2CCN(CC2)C12CC2 ZINC000669375044 537952256 /nfs/dbraw/zinc/95/22/56/537952256.db2.gz CYZWIBBJHMPMEU-MRVPVSSYSA-N 0 1 216.306 -0.098 10 0 BBAEMN NS(=O)(=O)[C@H]1C2CCN(CC2)C12CC2 ZINC000669375045 537951763 /nfs/dbraw/zinc/95/17/63/537951763.db2.gz CYZWIBBJHMPMEU-QMMMGPOBSA-N 0 1 216.306 -0.098 10 0 BBAEMN CNS(=O)(=O)[C@@H]1CCN(C2CC2)C1 ZINC000669375454 537953878 /nfs/dbraw/zinc/95/38/78/537953878.db2.gz KSISVXNGQIXRCD-MRVPVSSYSA-N 0 1 204.295 -0.228 10 0 BBAEMN CNS(=O)(=O)[C@H]1CCN(C2CC2)C1 ZINC000669375455 537954767 /nfs/dbraw/zinc/95/47/67/537954767.db2.gz KSISVXNGQIXRCD-QMMMGPOBSA-N 0 1 204.295 -0.228 10 0 BBAEMN CNS(=O)(=O)[C@@H]1CN2CCC1CC2 ZINC000669375582 537953926 /nfs/dbraw/zinc/95/39/26/537953926.db2.gz NVBPRLLJHOVCOF-MRVPVSSYSA-N 0 1 204.295 -0.370 10 0 BBAEMN CNS(=O)(=O)[C@H]1CN2CCC1CC2 ZINC000669375583 537954780 /nfs/dbraw/zinc/95/47/80/537954780.db2.gz NVBPRLLJHOVCOF-QMMMGPOBSA-N 0 1 204.295 -0.370 10 0 BBAEMN C[C@](N)(CCNS(C)(=O)=O)C(F)F ZINC000669379261 537976641 /nfs/dbraw/zinc/97/66/41/537976641.db2.gz ASTYEKVZSRFFPM-LURJTMIESA-N 0 1 216.253 -0.092 10 0 BBAEMN C[C@@](N)(CCNS(C)(=O)=O)C(F)F ZINC000669379262 537977626 /nfs/dbraw/zinc/97/76/26/537977626.db2.gz ASTYEKVZSRFFPM-ZCFIWIBFSA-N 0 1 216.253 -0.092 10 0 BBAEMN CN1CCN(CC23CC(CO)(C2)CO3)CC1 ZINC000669380160 537984514 /nfs/dbraw/zinc/98/45/14/537984514.db2.gz RZWUERLQDSSLLJ-UHFFFAOYSA-N 0 1 226.320 -0.225 10 0 BBAEMN CN(C)CC(=O)NC[C@@H](N)C(F)(F)F ZINC000669380242 537988194 /nfs/dbraw/zinc/98/81/94/537988194.db2.gz JMZNRLHGMZXUHC-RXMQYKEDSA-N 0 1 213.203 -0.446 10 0 BBAEMN CN(C)CC(=O)NC[C@H](N)C(F)(F)F ZINC000669380243 537987462 /nfs/dbraw/zinc/98/74/62/537987462.db2.gz JMZNRLHGMZXUHC-YFKPBYRVSA-N 0 1 213.203 -0.446 10 0 BBAEMN CC(=O)N1CC2(C1)C[C@@H](N)c1nccn12 ZINC000669380744 566425811 /nfs/dbraw/zinc/42/58/11/566425811.db2.gz VIUMOWPXRZOBIS-MRVPVSSYSA-N 0 1 206.249 -0.156 10 0 BBAEMN CC(=O)N1CC2(C1)C[C@H](N)c1nccn12 ZINC000669380745 566425133 /nfs/dbraw/zinc/42/51/33/566425133.db2.gz VIUMOWPXRZOBIS-QMMMGPOBSA-N 0 1 206.249 -0.156 10 0 BBAEMN CS(=O)(=O)N1CC2(C1)C[C@@H](N)c1nccn12 ZINC000669380855 537991881 /nfs/dbraw/zinc/99/18/81/537991881.db2.gz YQQZIOCSFPVFLD-SSDOTTSWSA-N 0 1 242.304 -0.743 10 0 BBAEMN CS(=O)(=O)N1CC2(C1)C[C@H](N)c1nccn12 ZINC000669380856 537992948 /nfs/dbraw/zinc/99/29/48/537992948.db2.gz YQQZIOCSFPVFLD-ZETCQYMHSA-N 0 1 242.304 -0.743 10 0 BBAEMN CC(=O)CCn1cc([C@@H]2CNCCO2)nn1 ZINC000669381410 537995586 /nfs/dbraw/zinc/99/55/86/537995586.db2.gz IWSPWSFFBZAKAY-JTQLQIEISA-N 0 1 224.264 -0.082 10 0 BBAEMN CC(=O)CCn1cc([C@H]2CNCCO2)nn1 ZINC000669381411 537995165 /nfs/dbraw/zinc/99/51/65/537995165.db2.gz IWSPWSFFBZAKAY-SNVBAGLBSA-N 0 1 224.264 -0.082 10 0 BBAEMN NCc1cn(C2CCS(=O)(=O)CC2)nn1 ZINC000675051238 538473914 /nfs/dbraw/zinc/47/39/14/538473914.db2.gz FWBYKHRFSGKABQ-UHFFFAOYSA-N 0 1 230.293 -0.514 10 0 BBAEMN NCc1cn([C@@H]2CCCS(=O)(=O)C2)nn1 ZINC000675051600 538474742 /nfs/dbraw/zinc/47/47/42/538474742.db2.gz PDXOCIMLNWWAAP-MRVPVSSYSA-N 0 1 230.293 -0.514 10 0 BBAEMN NCc1cn([C@H]2CCCS(=O)(=O)C2)nn1 ZINC000675051601 538474702 /nfs/dbraw/zinc/47/47/02/538474702.db2.gz PDXOCIMLNWWAAP-QMMMGPOBSA-N 0 1 230.293 -0.514 10 0 BBAEMN C[NH+]1CCC(n2nnc(CN)c2C(=O)[O-])CC1 ZINC000675051717 538475170 /nfs/dbraw/zinc/47/51/70/538475170.db2.gz RGKAUZAJOOSNRG-UHFFFAOYSA-N 0 1 239.279 -0.298 10 0 BBAEMN NCc1nnn(C2CC[NH2+]CC2)c1C(=O)[O-] ZINC000675052442 583301808 /nfs/dbraw/zinc/30/18/08/583301808.db2.gz FFNSIDVVWGSEGH-UHFFFAOYSA-N 0 1 225.252 -0.641 10 0 BBAEMN [NH3+][C@@H]1CNCC[C@@H]1c1cc(C(=O)[O-])no1 ZINC000675054341 583929790 /nfs/dbraw/zinc/92/97/90/583929790.db2.gz SKAZQJQCNJJGKB-NTSWFWBYSA-N 0 1 211.221 -0.223 10 0 BBAEMN [NH3+][C@@H]1CNCC[C@H]1c1cc(C(=O)[O-])no1 ZINC000675054342 583929757 /nfs/dbraw/zinc/92/97/57/583929757.db2.gz SKAZQJQCNJJGKB-PHDIDXHHSA-N 0 1 211.221 -0.223 10 0 BBAEMN [NH3+][C@H]1CNCC[C@H]1c1cc(C(=O)[O-])no1 ZINC000675054343 583929904 /nfs/dbraw/zinc/92/99/04/583929904.db2.gz SKAZQJQCNJJGKB-RITPCOANSA-N 0 1 211.221 -0.223 10 0 BBAEMN [NH3+][C@H]1CNCC[C@@H]1c1cc(C(=O)[O-])no1 ZINC000675054344 583929966 /nfs/dbraw/zinc/92/99/66/583929966.db2.gz SKAZQJQCNJJGKB-WDSKDSINSA-N 0 1 211.221 -0.223 10 0 BBAEMN C[NH+]1CCN(Cc2nsc(C(=O)[O-])n2)CC1 ZINC000675055409 538475959 /nfs/dbraw/zinc/47/59/59/538475959.db2.gz SJDFSRFATJUPHA-UHFFFAOYSA-N 0 1 242.304 -0.016 10 0 BBAEMN CN(C)CC(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 ZINC000675055465 538475855 /nfs/dbraw/zinc/47/58/55/538475855.db2.gz UCCUYGFAVNJQDB-NXEZZACHSA-N 0 1 242.319 -0.406 10 0 BBAEMN Cn1cc(C(=O)[O-])c(NC(=O)C[NH+](C)C)n1 ZINC000675056149 538477549 /nfs/dbraw/zinc/47/75/49/538477549.db2.gz FBRZTALEENSFBB-UHFFFAOYSA-N 0 1 226.236 -0.382 10 0 BBAEMN CN1CCN(C[C@@H]2CC[C@H](CO)O2)CC1 ZINC000675059991 538485154 /nfs/dbraw/zinc/48/51/54/538485154.db2.gz ZCNIXDKAKJBUCX-WDEREUQCSA-N 0 1 214.309 -0.226 10 0 BBAEMN COC(=O)C[C@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000675060430 541463339 /nfs/dbraw/zinc/46/33/39/541463339.db2.gz HDHSCNTYNPTQJS-BYPYZUCNSA-N 0 1 214.177 -0.064 10 0 BBAEMN NC(=[NH2+])NCCC[C@@H](N)c1ocnc1C(=O)[O-] ZINC000675060607 541464109 /nfs/dbraw/zinc/46/41/09/541464109.db2.gz JRQFJYPAEGKABV-RXMQYKEDSA-N 0 1 241.251 -0.364 10 0 BBAEMN NS(=O)(=O)CC12CCN(CC1)CC2 ZINC000675063782 541465166 /nfs/dbraw/zinc/46/51/66/541465166.db2.gz OPQUBCSTMGITEM-UHFFFAOYSA-N 0 1 204.295 -0.239 10 0 BBAEMN CN(C)CC(=O)NCc1csc(N)n1 ZINC000675073073 538504992 /nfs/dbraw/zinc/50/49/92/538504992.db2.gz KOOAZYNPUQXZBC-UHFFFAOYSA-N 0 1 214.294 -0.097 10 0 BBAEMN CCNCc1cnn(C)c1S(N)(=O)=O ZINC000675073689 538506364 /nfs/dbraw/zinc/50/63/64/538506364.db2.gz ADLIUBFLWGVWFU-UHFFFAOYSA-N 0 1 218.282 -0.823 10 0 BBAEMN CCCNC(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000675073746 538506501 /nfs/dbraw/zinc/50/65/01/538506501.db2.gz AXRGQUAIIHYCLV-MRVPVSSYSA-N 0 1 249.336 -0.836 10 0 BBAEMN CCCNC(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000675073748 538506403 /nfs/dbraw/zinc/50/64/03/538506403.db2.gz AXRGQUAIIHYCLV-QMMMGPOBSA-N 0 1 249.336 -0.836 10 0 BBAEMN C[NH2+]C[C@@]([O-])(C(=O)OC)C(F)(F)F ZINC000675073814 538506550 /nfs/dbraw/zinc/50/65/50/538506550.db2.gz UMMHAQKJWCFMNL-RXMQYKEDSA-N 0 1 201.144 -0.328 10 0 BBAEMN C[NH2+]C[C@]([O-])(C(=O)OC)C(F)(F)F ZINC000675073816 538506508 /nfs/dbraw/zinc/50/65/08/538506508.db2.gz UMMHAQKJWCFMNL-YFKPBYRVSA-N 0 1 201.144 -0.328 10 0 BBAEMN CC(C)NCc1cnn(C)c1S(N)(=O)=O ZINC000675073824 538506561 /nfs/dbraw/zinc/50/65/61/538506561.db2.gz BPLWCKLMJLHGCN-UHFFFAOYSA-N 0 1 232.309 -0.435 10 0 BBAEMN CCNCc1cnn(CC)c1S(N)(=O)=O ZINC000675073958 566454260 /nfs/dbraw/zinc/45/42/60/566454260.db2.gz CKLKHUJELUUQCS-UHFFFAOYSA-N 0 1 232.309 -0.340 10 0 BBAEMN CC(C)C(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000675074234 641325737 /nfs/dbraw/zinc/32/57/37/641325737.db2.gz DXNOGDJOSUGPAJ-MRVPVSSYSA-N 0 1 234.321 -0.773 10 0 BBAEMN CC(C)C(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000675074244 641325562 /nfs/dbraw/zinc/32/55/62/641325562.db2.gz DXNOGDJOSUGPAJ-QMMMGPOBSA-N 0 1 234.321 -0.773 10 0 BBAEMN NC[C@@H]1CN(C(=O)CC2CC2)CCS1(=O)=O ZINC000675074596 538507557 /nfs/dbraw/zinc/50/75/57/538507557.db2.gz GJEFMKCDDJOBRI-SECBINFHSA-N 0 1 246.332 -0.629 10 0 BBAEMN NC[C@H]1CN(C(=O)CC2CC2)CCS1(=O)=O ZINC000675074597 538507428 /nfs/dbraw/zinc/50/74/28/538507428.db2.gz GJEFMKCDDJOBRI-VIFPVBQESA-N 0 1 246.332 -0.629 10 0 BBAEMN CC1(C(=O)N2CCS(=O)(=O)[C@H](CN)C2)CC1 ZINC000675074870 538508034 /nfs/dbraw/zinc/50/80/34/538508034.db2.gz JHQIKYOCDRKIOU-MRVPVSSYSA-N 0 1 246.332 -0.629 10 0 BBAEMN CC1(C(=O)N2CCS(=O)(=O)[C@@H](CN)C2)CC1 ZINC000675074873 538508069 /nfs/dbraw/zinc/50/80/69/538508069.db2.gz JHQIKYOCDRKIOU-QMMMGPOBSA-N 0 1 246.332 -0.629 10 0 BBAEMN CC(C)CC(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000675075097 538508458 /nfs/dbraw/zinc/50/84/58/538508458.db2.gz KTKPHCIVOVHCRX-SECBINFHSA-N 0 1 248.348 -0.383 10 0 BBAEMN CC(C)CC(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000675075098 538508437 /nfs/dbraw/zinc/50/84/37/538508437.db2.gz KTKPHCIVOVHCRX-VIFPVBQESA-N 0 1 248.348 -0.383 10 0 BBAEMN CC(C)NC(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000675075197 538508610 /nfs/dbraw/zinc/50/86/10/538508610.db2.gz MOEUQUUFHXOPCO-MRVPVSSYSA-N 0 1 249.336 -0.838 10 0 BBAEMN CC(C)NC(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000675075199 538508225 /nfs/dbraw/zinc/50/82/25/538508225.db2.gz MOEUQUUFHXOPCO-QMMMGPOBSA-N 0 1 249.336 -0.838 10 0 BBAEMN Cn1ncc(CNC2CC2)c1S(N)(=O)=O ZINC000675075360 538508892 /nfs/dbraw/zinc/50/88/92/538508892.db2.gz NJAYDLGOOSYXOF-UHFFFAOYSA-N 0 1 230.293 -0.681 10 0 BBAEMN CCNCc1cn(C(F)(F)CO)nn1 ZINC000675075572 538509959 /nfs/dbraw/zinc/50/99/59/538509959.db2.gz BDTRAGNOKLGNHB-UHFFFAOYSA-N 0 1 206.196 -0.071 10 0 BBAEMN CC(C)n1ncc(CN)c1S(N)(=O)=O ZINC000675075831 538510392 /nfs/dbraw/zinc/51/03/92/538510392.db2.gz SGAQQHKAAJKCTQ-UHFFFAOYSA-N 0 1 218.282 -0.430 10 0 BBAEMN CCn1ncc(CNC)c1S(N)(=O)=O ZINC000675076158 538510626 /nfs/dbraw/zinc/51/06/26/538510626.db2.gz URUQPAHDRVOSCF-UHFFFAOYSA-N 0 1 218.282 -0.730 10 0 BBAEMN CNCc1cnn(C(C)C)c1S(N)(=O)=O ZINC000675076434 538511552 /nfs/dbraw/zinc/51/15/52/538511552.db2.gz WWTSXWHNSZHVTO-UHFFFAOYSA-N 0 1 232.309 -0.169 10 0 BBAEMN CCCC(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000675076466 538511459 /nfs/dbraw/zinc/51/14/59/538511459.db2.gz XMAAFPBHAYBIFR-MRVPVSSYSA-N 0 1 234.321 -0.629 10 0 BBAEMN CCCC(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000675076467 538511707 /nfs/dbraw/zinc/51/17/07/538511707.db2.gz XMAAFPBHAYBIFR-QMMMGPOBSA-N 0 1 234.321 -0.629 10 0 BBAEMN NC[C@@H]1CN(C(=O)C2CCC2)CCS1(=O)=O ZINC000675076535 538511663 /nfs/dbraw/zinc/51/16/63/538511663.db2.gz YJUMPPOTLSRJDQ-SECBINFHSA-N 0 1 246.332 -0.629 10 0 BBAEMN NC[C@H]1CN(C(=O)C2CCC2)CCS1(=O)=O ZINC000675076696 538511298 /nfs/dbraw/zinc/51/12/98/538511298.db2.gz YJUMPPOTLSRJDQ-VIFPVBQESA-N 0 1 246.332 -0.629 10 0 BBAEMN Cn1ncc(CNC2CCC2)c1S(N)(=O)=O ZINC000675076723 538511182 /nfs/dbraw/zinc/51/11/82/538511182.db2.gz ZAAGBCAGQYICEH-UHFFFAOYSA-N 0 1 244.320 -0.290 10 0 BBAEMN CCn1ncc(CNC2CC2)c1S(N)(=O)=O ZINC000675076751 538511305 /nfs/dbraw/zinc/51/13/05/538511305.db2.gz ZHMVJLDEDAGXIS-UHFFFAOYSA-N 0 1 244.320 -0.198 10 0 BBAEMN COCCn1nncc1[C@H](N)COC ZINC000675079262 538517778 /nfs/dbraw/zinc/51/77/78/538517778.db2.gz BPTUDMXCBUVAQE-SSDOTTSWSA-N 0 1 200.242 -0.429 10 0 BBAEMN COCCn1nncc1[C@@H](N)COC ZINC000675079266 538517902 /nfs/dbraw/zinc/51/79/02/538517902.db2.gz BPTUDMXCBUVAQE-ZETCQYMHSA-N 0 1 200.242 -0.429 10 0 BBAEMN C[C@@H](O)C[N@@H+](C)Cc1cn(C)nc1C(=O)[O-] ZINC000675079961 538519738 /nfs/dbraw/zinc/51/97/38/538519738.db2.gz KFQZAIUSRVRSLE-SSDOTTSWSA-N 0 1 227.264 -0.069 10 0 BBAEMN C[C@H](O)C[N@@H+](C)Cc1cn(C)nc1C(=O)[O-] ZINC000675079962 538519217 /nfs/dbraw/zinc/51/92/17/538519217.db2.gz KFQZAIUSRVRSLE-ZETCQYMHSA-N 0 1 227.264 -0.069 10 0 BBAEMN Cn1cc(C[N@@H+](C)CCO)c(C(=O)[O-])n1 ZINC000675080182 641341576 /nfs/dbraw/zinc/34/15/76/641341576.db2.gz OCZDJGWXPXSIKW-UHFFFAOYSA-N 0 1 213.237 -0.458 10 0 BBAEMN CC[N@@H+](CCO)Cc1cn(C)nc1C(=O)[O-] ZINC000675080188 641341546 /nfs/dbraw/zinc/34/15/46/641341546.db2.gz OIBQSSSRLYQIKE-UHFFFAOYSA-N 0 1 227.264 -0.068 10 0 BBAEMN CN[C@H](COC)c1cnnn1CCO ZINC000675080274 538519576 /nfs/dbraw/zinc/51/95/76/538519576.db2.gz NBQRBVWPFOVWNK-SSDOTTSWSA-N 0 1 200.242 -0.823 10 0 BBAEMN CN[C@@H](COC)c1cnnn1CCO ZINC000675080276 538519434 /nfs/dbraw/zinc/51/94/34/538519434.db2.gz NBQRBVWPFOVWNK-ZETCQYMHSA-N 0 1 200.242 -0.823 10 0 BBAEMN COC[C@H](N)c1cnnn1C[C@H](C)O ZINC000675080430 538520404 /nfs/dbraw/zinc/52/04/04/538520404.db2.gz QHDRIWYZKRGUJG-BQBZGAKWSA-N 0 1 200.242 -0.695 10 0 BBAEMN COC[C@@H](N)c1cnnn1C[C@H](C)O ZINC000675080431 538520818 /nfs/dbraw/zinc/52/08/18/538520818.db2.gz QHDRIWYZKRGUJG-NKWVEPMBSA-N 0 1 200.242 -0.695 10 0 BBAEMN COC[C@@H](N)c1cnnn1C[C@@H](C)O ZINC000675080432 538520398 /nfs/dbraw/zinc/52/03/98/538520398.db2.gz QHDRIWYZKRGUJG-RNFRBKRXSA-N 0 1 200.242 -0.695 10 0 BBAEMN COC[C@H](N)c1cnnn1C[C@@H](C)O ZINC000675080433 538520692 /nfs/dbraw/zinc/52/06/92/538520692.db2.gz QHDRIWYZKRGUJG-RQJHMYQMSA-N 0 1 200.242 -0.695 10 0 BBAEMN Cn1cc(C[N@H+]2CC[C@@H](CO)C2)c(C(=O)[O-])n1 ZINC000675080470 538519969 /nfs/dbraw/zinc/51/99/69/538519969.db2.gz QXZQMAUJRBIDTA-MRVPVSSYSA-N 0 1 239.275 -0.068 10 0 BBAEMN Cn1cc(C[N@H+]2CC[C@H](CO)C2)c(C(=O)[O-])n1 ZINC000675080471 538520283 /nfs/dbraw/zinc/52/02/83/538520283.db2.gz QXZQMAUJRBIDTA-QMMMGPOBSA-N 0 1 239.275 -0.068 10 0 BBAEMN COC[C@H](N)c1cnnn1[C@@H](C)CO ZINC000675080927 538521605 /nfs/dbraw/zinc/52/16/05/538521605.db2.gz XPXMTRDKDGPDSR-BQBZGAKWSA-N 0 1 200.242 -0.522 10 0 BBAEMN COC[C@@H](N)c1cnnn1[C@@H](C)CO ZINC000675080928 538521311 /nfs/dbraw/zinc/52/13/11/538521311.db2.gz XPXMTRDKDGPDSR-NKWVEPMBSA-N 0 1 200.242 -0.522 10 0 BBAEMN COC[C@@H](N)c1cnnn1[C@H](C)CO ZINC000675080930 538521215 /nfs/dbraw/zinc/52/12/15/538521215.db2.gz XPXMTRDKDGPDSR-RNFRBKRXSA-N 0 1 200.242 -0.522 10 0 BBAEMN COC[C@H](N)c1cnnn1[C@H](C)CO ZINC000675080931 538521792 /nfs/dbraw/zinc/52/17/92/538521792.db2.gz XPXMTRDKDGPDSR-RQJHMYQMSA-N 0 1 200.242 -0.522 10 0 BBAEMN COC[C@@H](N)c1cnnn1CCCO ZINC000675081013 538520758 /nfs/dbraw/zinc/52/07/58/538520758.db2.gz ZJGJMMGDBIOFGU-SSDOTTSWSA-N 0 1 200.242 -0.693 10 0 BBAEMN COC[C@H](N)c1cnnn1CCCO ZINC000675081016 538520184 /nfs/dbraw/zinc/52/01/84/538520184.db2.gz ZJGJMMGDBIOFGU-ZETCQYMHSA-N 0 1 200.242 -0.693 10 0 BBAEMN NC(=O)c1cccc(CN[C@@H]2CCNC2=O)c1 ZINC000676234575 487825631 /nfs/dbraw/zinc/82/56/31/487825631.db2.gz DOPHDTWWCCUCAO-SNVBAGLBSA-N 0 1 233.271 -0.236 10 0 BBAEMN NC(=O)c1ccc(CN[C@@H]2CCNC2=O)cc1 ZINC000676234653 487826303 /nfs/dbraw/zinc/82/63/03/487826303.db2.gz IINHXKWDFKYLIX-SNVBAGLBSA-N 0 1 233.271 -0.236 10 0 BBAEMN CN(C)CC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000679371547 488348328 /nfs/dbraw/zinc/34/83/28/488348328.db2.gz YBIWTJHZMQPXIY-BDAKNGLRSA-N 0 1 200.282 -0.032 10 0 BBAEMN CN(C)CC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000679371551 488348373 /nfs/dbraw/zinc/34/83/73/488348373.db2.gz YBIWTJHZMQPXIY-DTWKUNHWSA-N 0 1 200.282 -0.032 10 0 BBAEMN CN(C)CC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000679371552 488348144 /nfs/dbraw/zinc/34/81/44/488348144.db2.gz YBIWTJHZMQPXIY-IUCAKERBSA-N 0 1 200.282 -0.032 10 0 BBAEMN CN(C)CC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000679371554 488348395 /nfs/dbraw/zinc/34/83/95/488348395.db2.gz YBIWTJHZMQPXIY-RKDXNWHRSA-N 0 1 200.282 -0.032 10 0 BBAEMN CC(C)(C)OC(=O)[C@H]1CNC(=O)[C@@H]1N ZINC000685946412 538888202 /nfs/dbraw/zinc/88/82/02/538888202.db2.gz JXXOWKQHLWQQSU-NTSWFWBYSA-N 0 1 200.238 -0.599 10 0 BBAEMN CC(C)(C)OC(=O)[C@@H]1CNC(=O)[C@@H]1N ZINC000685946413 538888172 /nfs/dbraw/zinc/88/81/72/538888172.db2.gz JXXOWKQHLWQQSU-PHDIDXHHSA-N 0 1 200.238 -0.599 10 0 BBAEMN CC(C)(C)OC(=O)[C@@H]1CNC(=O)[C@H]1N ZINC000685946414 538888167 /nfs/dbraw/zinc/88/81/67/538888167.db2.gz JXXOWKQHLWQQSU-RITPCOANSA-N 0 1 200.238 -0.599 10 0 BBAEMN CC(C)(C)OC(=O)[C@H]1CNC(=O)[C@H]1N ZINC000685946415 538888260 /nfs/dbraw/zinc/88/82/60/538888260.db2.gz JXXOWKQHLWQQSU-WDSKDSINSA-N 0 1 200.238 -0.599 10 0 BBAEMN CN(C)CC(=O)N[C@@H]1CC[C@]2(CO)C[C@H]12 ZINC000685947300 538889124 /nfs/dbraw/zinc/88/91/24/538889124.db2.gz UGJIUABOQXDUHT-FXPVBKGRSA-N 0 1 212.293 -0.175 10 0 BBAEMN CN(C)CC(=O)N[C@@H]1CC[C@@]2(CO)C[C@@H]12 ZINC000685947309 538889282 /nfs/dbraw/zinc/88/92/82/538889282.db2.gz UGJIUABOQXDUHT-NGZCFLSTSA-N 0 1 212.293 -0.175 10 0 BBAEMN COC(=O)C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000685947351 538889299 /nfs/dbraw/zinc/88/92/99/538889299.db2.gz JXFYJFKXUUJTHC-RXMQYKEDSA-N 0 1 225.208 -0.964 10 0 BBAEMN COC(=O)C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000685947355 538889360 /nfs/dbraw/zinc/88/93/60/538889360.db2.gz JXFYJFKXUUJTHC-YFKPBYRVSA-N 0 1 225.208 -0.964 10 0 BBAEMN O=C([O-])CCC(=O)N1CC([NH2+]C2COC2)C1 ZINC000685947945 538889822 /nfs/dbraw/zinc/88/98/22/538889822.db2.gz UIFBKXKEAIRRMS-UHFFFAOYSA-N 0 1 228.248 -0.950 10 0 BBAEMN CNCc1cnn2c1S(=O)(=O)N(C)CC2 ZINC000685948300 538890511 /nfs/dbraw/zinc/89/05/11/538890511.db2.gz GTDMVMKYFWCSSR-UHFFFAOYSA-N 0 1 230.293 -0.763 10 0 BBAEMN CCNCc1cnn2c1S(=O)(=O)N(C)CC2 ZINC000685948693 538890908 /nfs/dbraw/zinc/89/09/08/538890908.db2.gz UEFNXIGSUQMKHS-UHFFFAOYSA-N 0 1 244.320 -0.373 10 0 BBAEMN CCS(=O)(=O)N1CC2(C1)CNCC2(F)F ZINC000685948838 538891770 /nfs/dbraw/zinc/89/17/70/538891770.db2.gz GYQYDBVYYVYDMW-UHFFFAOYSA-N 0 1 240.275 -0.123 10 0 BBAEMN CS(=O)(=O)N1CC2(C1)CNCC2(F)F ZINC000685949713 538892861 /nfs/dbraw/zinc/89/28/61/538892861.db2.gz VZSNMNFVIQGQOH-UHFFFAOYSA-N 0 1 226.248 -0.514 10 0 BBAEMN CC(C)NC(=O)[C@H](N)Cc1ccnnc1 ZINC000685949977 538893614 /nfs/dbraw/zinc/89/36/14/538893614.db2.gz DQMSJONPGWNLCT-SECBINFHSA-N 0 1 208.265 -0.129 10 0 BBAEMN CC(C)NC(=O)[C@@H](N)Cc1ccnnc1 ZINC000685949978 538893568 /nfs/dbraw/zinc/89/35/68/538893568.db2.gz DQMSJONPGWNLCT-VIFPVBQESA-N 0 1 208.265 -0.129 10 0 BBAEMN CNS(=O)(=O)c1cc(C(N)=O)c(Cl)o1 ZINC000685950386 537942216 /nfs/dbraw/zinc/94/22/16/537942216.db2.gz OCCXUVPJNLQPFA-UHFFFAOYSA-N 0 1 238.652 -0.060 10 0 BBAEMN CCOC(=O)c1[n-]nnc1[C@@H]1C[NH2+]CCN1 ZINC000685952684 538896655 /nfs/dbraw/zinc/89/66/55/538896655.db2.gz BXCWHZRGHVNHAU-LURJTMIESA-N 0 1 225.252 -0.785 10 0 BBAEMN CCOC(=O)c1[n-]nnc1[C@H]1C[NH2+]CCN1 ZINC000685952705 538896638 /nfs/dbraw/zinc/89/66/38/538896638.db2.gz BXCWHZRGHVNHAU-ZCFIWIBFSA-N 0 1 225.252 -0.785 10 0 BBAEMN CCOC(=O)c1n[nH]nc1-c1nc[nH]n1 ZINC000685954343 538897550 /nfs/dbraw/zinc/89/75/50/538897550.db2.gz RBFBTXQKPPYZHE-UHFFFAOYSA-N 0 1 208.181 -0.234 10 0 BBAEMN O=C([O-])c1n[nH]nc1C12CC[NH+](CC1)C2 ZINC000685954989 538899982 /nfs/dbraw/zinc/89/99/82/538899982.db2.gz XRTUGTOHWPQREM-UHFFFAOYSA-N 0 1 208.221 -0.150 10 0 BBAEMN COC(=O)c1[n-]nnc1[C@@H]1C[NH2+]CCCN1 ZINC000685955029 538899977 /nfs/dbraw/zinc/89/99/77/538899977.db2.gz ZDNSJGMXHIADLS-LURJTMIESA-N 0 1 225.252 -0.785 10 0 BBAEMN COC(=O)c1[n-]nnc1[C@H]1C[NH2+]CCCN1 ZINC000685955030 538900066 /nfs/dbraw/zinc/90/00/66/538900066.db2.gz ZDNSJGMXHIADLS-ZCFIWIBFSA-N 0 1 225.252 -0.785 10 0 BBAEMN C[N@H+]1CC[C@H](NCC(F)(F)C(=O)[O-])C1 ZINC000685956386 538902245 /nfs/dbraw/zinc/90/22/45/538902245.db2.gz CUJHFIHWIDJCOQ-LURJTMIESA-N 0 1 208.208 0.000 10 0 BBAEMN C[N@H+]1CC[C@@H](NCC(F)(F)C(=O)[O-])C1 ZINC000685956394 538902935 /nfs/dbraw/zinc/90/29/35/538902935.db2.gz CUJHFIHWIDJCOQ-ZCFIWIBFSA-N 0 1 208.208 0.000 10 0 BBAEMN CN1CC[C@H]1C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956914 538902287 /nfs/dbraw/zinc/90/22/87/538902287.db2.gz LYWJDYRQMFKRKN-LURJTMIESA-N 0 1 208.208 0.000 10 0 BBAEMN CN1CC[C@@H]1C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956915 538903103 /nfs/dbraw/zinc/90/31/03/538903103.db2.gz LYWJDYRQMFKRKN-ZCFIWIBFSA-N 0 1 208.208 0.000 10 0 BBAEMN NC(=O)CCC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957260 538904267 /nfs/dbraw/zinc/90/42/67/538904267.db2.gz OYTGXEJGJSANHU-UHFFFAOYSA-N 0 1 210.180 -0.439 10 0 BBAEMN CC[C@H]1C[C@H](N[C@@H]2CS(=O)(=O)C[C@H]2O)CO1 ZINC000700423238 711993131 /nfs/dbraw/zinc/99/31/31/711993131.db2.gz GGRMECBJJOXFDU-AXTSPUMRSA-N 0 1 249.332 -0.699 10 0 BBAEMN CC[C@@H]1C[C@H](N[C@@H]2CS(=O)(=O)C[C@H]2O)CO1 ZINC000700423240 711992948 /nfs/dbraw/zinc/99/29/48/711992948.db2.gz GGRMECBJJOXFDU-SGIHWFKDSA-N 0 1 249.332 -0.699 10 0 BBAEMN CC[C@H]1C[C@@H](N[C@@H]2CS(=O)(=O)C[C@H]2O)CO1 ZINC000700423242 711992744 /nfs/dbraw/zinc/99/27/44/711992744.db2.gz GGRMECBJJOXFDU-UTINFBMNSA-N 0 1 249.332 -0.699 10 0 BBAEMN CC[C@@H]1C[C@@H](N[C@@H]2CS(=O)(=O)C[C@H]2O)CO1 ZINC000700423244 711993151 /nfs/dbraw/zinc/99/31/51/711993151.db2.gz GGRMECBJJOXFDU-ZYUZMQFOSA-N 0 1 249.332 -0.699 10 0 BBAEMN CCOC[C@@H](C)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000700489865 711582519 /nfs/dbraw/zinc/58/25/19/711582519.db2.gz RQCPGWYDGWXACU-IWSPIJDZSA-N 0 1 237.321 -0.841 10 0 BBAEMN CC[C@@H](COC)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000700503954 711995262 /nfs/dbraw/zinc/99/52/62/711995262.db2.gz ALFPWAMGIKJECS-DJLDLDEBSA-N 0 1 237.321 -0.841 10 0 BBAEMN C[C@@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)[C@@H]1CCCO1 ZINC000700523701 711587037 /nfs/dbraw/zinc/58/70/37/711587037.db2.gz HXAHAELQHHHOBS-KYXWUPHJSA-N 0 1 249.332 -0.699 10 0 BBAEMN C[C@@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)[C@H]1CCCO1 ZINC000700523702 711996782 /nfs/dbraw/zinc/99/67/82/711996782.db2.gz HXAHAELQHHHOBS-ZYUZMQFOSA-N 0 1 249.332 -0.699 10 0 BBAEMN O=S1(=O)C[C@@H](O)[C@H](N[C@H]2CCSC2)C1 ZINC000700562561 711590808 /nfs/dbraw/zinc/59/08/08/711590808.db2.gz OQJKCWRMLKHLCO-XLPZGREQSA-N 0 1 237.346 -0.761 10 0 BBAEMN O=S1(=O)C[C@@H](O)[C@H](NC[C@@H]2CCC=CO2)C1 ZINC000700564411 711995799 /nfs/dbraw/zinc/99/57/99/711995799.db2.gz ZHEHABCJWJWVRR-IVZWLZJFSA-N 0 1 247.316 -0.573 10 0 BBAEMN O=S1(=O)C[C@@H](O)[C@H](NC[C@H]2CCC=CO2)C1 ZINC000700564413 711996046 /nfs/dbraw/zinc/99/60/46/711996046.db2.gz ZHEHABCJWJWVRR-OPRDCNLKSA-N 0 1 247.316 -0.573 10 0 BBAEMN CO[C@@H](CN[C@@H]1CS(=O)(=O)C[C@H]1O)C1CC1 ZINC000700564418 711996145 /nfs/dbraw/zinc/99/61/45/711996145.db2.gz ZLOADZMEBJCGNN-BBBLOLIVSA-N 0 1 249.332 -0.841 10 0 BBAEMN C[C@@H]1C[C@@H](N[C@@H]2CS(=O)(=O)C[C@H]2O)[C@H](C)O1 ZINC000700569255 711590799 /nfs/dbraw/zinc/59/07/99/711590799.db2.gz QEEGXENLTOIVQC-JDDHQFAOSA-N 0 1 249.332 -0.700 10 0 BBAEMN C[C@@H]1C[C@@H](N[C@@H]2CS(=O)(=O)C[C@H]2O)[C@@H](C)O1 ZINC000700569258 711998775 /nfs/dbraw/zinc/99/87/75/711998775.db2.gz QEEGXENLTOIVQC-VVULQXIFSA-N 0 1 249.332 -0.700 10 0 BBAEMN CC1(C)COC[C@H]1N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000700597745 711999663 /nfs/dbraw/zinc/99/96/63/711999663.db2.gz AKLMUCRWWIPBLR-IWSPIJDZSA-N 0 1 249.332 -0.841 10 0 BBAEMN CC1(C)C[C@@H](N[C@@H]2CS(=O)(=O)C[C@H]2O)CO1 ZINC000700616131 712002386 /nfs/dbraw/zinc/00/23/86/712002386.db2.gz OIINGFXXSRDFKW-IWSPIJDZSA-N 0 1 249.332 -0.699 10 0 BBAEMN OCCN1CCN([C@@H]2CC[C@H]2O)CC1 ZINC000704062652 633046800 /nfs/dbraw/zinc/04/68/00/633046800.db2.gz CYXOVTRMXPEJOO-NXEZZACHSA-N 0 1 200.282 -0.880 10 0 BBAEMN OCCN1CCN([C@H]2CC[C@@H]2O)CC1 ZINC000704105853 633046457 /nfs/dbraw/zinc/04/64/57/633046457.db2.gz CYXOVTRMXPEJOO-UWVGGRQHSA-N 0 1 200.282 -0.880 10 0 BBAEMN OCCN1CCN([C@H]2CC[C@H]2O)CC1 ZINC000704105855 633045955 /nfs/dbraw/zinc/04/59/55/633045955.db2.gz CYXOVTRMXPEJOO-VHSXEESVSA-N 0 1 200.282 -0.880 10 0 BBAEMN OCCN1CCN([C@@H]2CC[C@@H]2O)CC1 ZINC000704105856 633045682 /nfs/dbraw/zinc/04/56/82/633045682.db2.gz CYXOVTRMXPEJOO-ZJUUUORDSA-N 0 1 200.282 -0.880 10 0 BBAEMN C[C@@H](O)[C@H](C)NC(=O)C1=NC(=O)N(C)C1 ZINC000708334117 712188038 /nfs/dbraw/zinc/18/80/38/712188038.db2.gz CKELLWXEYFPFHQ-NTSWFWBYSA-N 0 1 213.237 -0.375 10 0 BBAEMN C[C@@H](O)[C@@H](C)NC(=O)C1=NC(=O)N(C)C1 ZINC000708334119 712188358 /nfs/dbraw/zinc/18/83/58/712188358.db2.gz CKELLWXEYFPFHQ-PHDIDXHHSA-N 0 1 213.237 -0.375 10 0 BBAEMN C[C@@H](NC(=O)C1=NC(=O)N(C)C1)[C@H](C)O ZINC000708334121 712188418 /nfs/dbraw/zinc/18/84/18/712188418.db2.gz CKELLWXEYFPFHQ-RITPCOANSA-N 0 1 213.237 -0.375 10 0 BBAEMN C[C@H](O)[C@H](C)NC(=O)C1=NC(=O)N(C)C1 ZINC000708334123 712188382 /nfs/dbraw/zinc/18/83/82/712188382.db2.gz CKELLWXEYFPFHQ-WDSKDSINSA-N 0 1 213.237 -0.375 10 0 BBAEMN C[C@@H]1C[C@@H](O)CN(C(=O)C2=NC(=O)N(C)C2)C1 ZINC000708336997 712188508 /nfs/dbraw/zinc/18/85/08/712188508.db2.gz SSODECWFUYAVKI-HTQZYQBOSA-N 0 1 239.275 -0.031 10 0 BBAEMN C[C@H]1C[C@@H](O)CN(C(=O)C2=NC(=O)N(C)C2)C1 ZINC000708337000 712188129 /nfs/dbraw/zinc/18/81/29/712188129.db2.gz SSODECWFUYAVKI-JGVFFNPUSA-N 0 1 239.275 -0.031 10 0 BBAEMN C[C@H]1C[C@H](O)CN(C(=O)C2=NC(=O)N(C)C2)C1 ZINC000708337006 712188103 /nfs/dbraw/zinc/18/81/03/712188103.db2.gz SSODECWFUYAVKI-YUMQZZPRSA-N 0 1 239.275 -0.031 10 0 BBAEMN C[C@@H]1CN(C(=O)C2=NC(=O)N(C)C2)C[C@H]1CO ZINC000708616490 712195564 /nfs/dbraw/zinc/19/55/64/712195564.db2.gz FRIPUVWCKYZQSQ-SFYZADRCSA-N 0 1 239.275 -0.174 10 0 BBAEMN C[C@@H]1CN(CCS(C)(=O)=O)C[C@H]1CO ZINC000708686191 712196853 /nfs/dbraw/zinc/19/68/53/712196853.db2.gz GPRMZNSDPYCYII-BDAKNGLRSA-N 0 1 221.322 -0.409 10 0 BBAEMN C[C@@H]1CN(S(=O)(=O)c2ncc[nH]2)C[C@H]1CO ZINC000709100479 712208751 /nfs/dbraw/zinc/20/87/51/712208751.db2.gz QKHMZESFTSKVIZ-SFYZADRCSA-N 0 1 245.304 -0.341 10 0 BBAEMN COC(CN(C)C[C@@H]1CN(C)CCO1)OC ZINC000709489058 712222631 /nfs/dbraw/zinc/22/26/31/712222631.db2.gz RDVSDZUYAIKVFH-JTQLQIEISA-N 0 1 232.324 -0.132 10 0 BBAEMN COC(CN(C)C[C@H]1CN(C)CCO1)OC ZINC000709489062 712222788 /nfs/dbraw/zinc/22/27/88/712222788.db2.gz RDVSDZUYAIKVFH-SNVBAGLBSA-N 0 1 232.324 -0.132 10 0 BBAEMN O=C(Nc1nn[n-]n1)[C@]12C[NH2+]C[C@H]1CCCC2 ZINC000709930087 712233789 /nfs/dbraw/zinc/23/37/89/712233789.db2.gz JTXMJPZVACQTAR-GMSGAONNSA-N 0 1 236.279 -0.082 10 0 BBAEMN O=C(Nc1nnn[n-]1)[C@]12C[NH2+]C[C@H]1CCCC2 ZINC000709930087 712233788 /nfs/dbraw/zinc/23/37/88/712233788.db2.gz JTXMJPZVACQTAR-GMSGAONNSA-N 0 1 236.279 -0.082 10 0 BBAEMN C[C@@H](C(N)=O)N(C)CCC1OCCO1 ZINC000710043934 712243082 /nfs/dbraw/zinc/24/30/82/712243082.db2.gz OQKKGSHKNQPDNZ-ZETCQYMHSA-N 0 1 202.254 -0.445 10 0 BBAEMN COC[C@H](C)NC(=O)[C@]1(COC)CNCCO1 ZINC000710686075 712254254 /nfs/dbraw/zinc/25/42/54/712254254.db2.gz FPACPLFMKCVAOR-GXSJLCMTSA-N 0 1 246.307 -0.858 10 0 BBAEMN COC[C@H](C)NC(=O)[C@@]1(COC)CNCCO1 ZINC000710686078 712254143 /nfs/dbraw/zinc/25/41/43/712254143.db2.gz FPACPLFMKCVAOR-ONGXEEELSA-N 0 1 246.307 -0.858 10 0 BBAEMN CC(C)c1ncn([C@@H](C)[C@H](N)C(N)=O)n1 ZINC000710745482 539028179 /nfs/dbraw/zinc/02/81/79/539028179.db2.gz FBZBDHDBRAWIEC-BQBZGAKWSA-N 0 1 211.269 -0.225 10 0 BBAEMN CC(C)c1ncn([C@@H](C)[C@@H](N)C(N)=O)n1 ZINC000710745483 539028268 /nfs/dbraw/zinc/02/82/68/539028268.db2.gz FBZBDHDBRAWIEC-NKWVEPMBSA-N 0 1 211.269 -0.225 10 0 BBAEMN CC(C)c1ncn([C@H](C)[C@@H](N)C(N)=O)n1 ZINC000710745484 539028206 /nfs/dbraw/zinc/02/82/06/539028206.db2.gz FBZBDHDBRAWIEC-RNFRBKRXSA-N 0 1 211.269 -0.225 10 0 BBAEMN CC(C)c1ncn([C@H](C)[C@H](N)C(N)=O)n1 ZINC000710745487 539028177 /nfs/dbraw/zinc/02/81/77/539028177.db2.gz FBZBDHDBRAWIEC-RQJHMYQMSA-N 0 1 211.269 -0.225 10 0 BBAEMN C[C@@H]([C@@H](N)C(N)=O)n1cnc(C2CC2)n1 ZINC000710751847 539028102 /nfs/dbraw/zinc/02/81/02/539028102.db2.gz RPUJHEFJMQLOPC-CAHLUQPWSA-N 0 1 209.253 -0.471 10 0 BBAEMN C[C@@H]([C@H](N)C(N)=O)n1cnc(C2CC2)n1 ZINC000710751850 539028245 /nfs/dbraw/zinc/02/82/45/539028245.db2.gz RPUJHEFJMQLOPC-FSPLSTOPSA-N 0 1 209.253 -0.471 10 0 BBAEMN C[C@H]([C@@H](N)C(N)=O)n1cnc(C2CC2)n1 ZINC000710751853 539028172 /nfs/dbraw/zinc/02/81/72/539028172.db2.gz RPUJHEFJMQLOPC-IYSWYEEDSA-N 0 1 209.253 -0.471 10 0 BBAEMN C[C@H]([C@H](N)C(N)=O)n1cnc(C2CC2)n1 ZINC000710751855 539028003 /nfs/dbraw/zinc/02/80/03/539028003.db2.gz RPUJHEFJMQLOPC-VDTYLAMSSA-N 0 1 209.253 -0.471 10 0 BBAEMN C[C@H]([C@@H](N)C(N)=O)n1cc(Cl)cn1 ZINC000710753878 539028135 /nfs/dbraw/zinc/02/81/35/539028135.db2.gz YDDIDOZHQISDQA-INEUFUBQSA-N 0 1 202.645 -0.090 10 0 BBAEMN C[C@@H]([C@H](N)C(N)=O)n1cc(Cl)cn1 ZINC000710753879 539028128 /nfs/dbraw/zinc/02/81/28/539028128.db2.gz YDDIDOZHQISDQA-NJGYIYPDSA-N 0 1 202.645 -0.090 10 0 BBAEMN C[C@@H]([C@@H](N)C(N)=O)n1cc(Cl)cn1 ZINC000710753880 539028163 /nfs/dbraw/zinc/02/81/63/539028163.db2.gz YDDIDOZHQISDQA-UJURSFKZSA-N 0 1 202.645 -0.090 10 0 BBAEMN C[C@H]([C@H](N)C(N)=O)n1cc(Cl)cn1 ZINC000710753881 539028005 /nfs/dbraw/zinc/02/80/05/539028005.db2.gz YDDIDOZHQISDQA-XINAWCOVSA-N 0 1 202.645 -0.090 10 0 BBAEMN COC[C@]1(C(=O)N[C@@H]2C[C@@H]2C)CNCCO1 ZINC000710833927 712257983 /nfs/dbraw/zinc/25/79/83/712257983.db2.gz YXTAYARLSUTMSU-NGZCFLSTSA-N 0 1 228.292 -0.484 10 0 BBAEMN COC[C@]1(C(=O)N[C@H]2C[C@@H]2C)CNCCO1 ZINC000710833928 712258069 /nfs/dbraw/zinc/25/80/69/712258069.db2.gz YXTAYARLSUTMSU-QXEWZRGKSA-N 0 1 228.292 -0.484 10 0 BBAEMN COC[C@]1(C(=O)N[C@H]2C[C@H]2C)CNCCO1 ZINC000710833929 712258077 /nfs/dbraw/zinc/25/80/77/712258077.db2.gz YXTAYARLSUTMSU-YWVKMMECSA-N 0 1 228.292 -0.484 10 0 BBAEMN COC[C@@]1(C(=O)N[C@H](C)C2CC2)CNCCO1 ZINC000710851140 712259451 /nfs/dbraw/zinc/25/94/51/712259451.db2.gz KCWSGMPKKSAVJY-BXKDBHETSA-N 0 1 242.319 -0.094 10 0 BBAEMN COC[C@]1(C(=O)N[C@@H](C)C2CC2)CNCCO1 ZINC000710851141 712259728 /nfs/dbraw/zinc/25/97/28/712259728.db2.gz KCWSGMPKKSAVJY-CABZTGNLSA-N 0 1 242.319 -0.094 10 0 BBAEMN COC[C@@]1(C(=O)N[C@@H](C)C2CC2)CNCCO1 ZINC000710851142 712259724 /nfs/dbraw/zinc/25/97/24/712259724.db2.gz KCWSGMPKKSAVJY-JOYOIKCWSA-N 0 1 242.319 -0.094 10 0 BBAEMN COC[C@]1(C(=O)N[C@H](C)C2CC2)CNCCO1 ZINC000710851143 712259259 /nfs/dbraw/zinc/25/92/59/712259259.db2.gz KCWSGMPKKSAVJY-SKDRFNHKSA-N 0 1 242.319 -0.094 10 0 BBAEMN COC1(OC)CC[C@H]1N[C@@H]1CCNC1=O ZINC000710990169 712272768 /nfs/dbraw/zinc/27/27/68/712272768.db2.gz SNLCGAYTEUUEKZ-HTQZYQBOSA-N 0 1 214.265 -0.384 10 0 BBAEMN COC1(OC)CC[C@@H]1N[C@@H]1CCNC1=O ZINC000710990172 712272795 /nfs/dbraw/zinc/27/27/95/712272795.db2.gz SNLCGAYTEUUEKZ-SFYZADRCSA-N 0 1 214.265 -0.384 10 0 BBAEMN CCOC(=O)COCCN(C)[C@H](C)C(N)=O ZINC000711061008 712277227 /nfs/dbraw/zinc/27/72/27/712277227.db2.gz DVOBPGNPAOGSQS-MRVPVSSYSA-N 0 1 232.280 -0.628 10 0 BBAEMN CCOC(=O)COCCN(C)[C@@H](C)C(N)=O ZINC000711100764 712280228 /nfs/dbraw/zinc/28/02/28/712280228.db2.gz DVOBPGNPAOGSQS-QMMMGPOBSA-N 0 1 232.280 -0.628 10 0 BBAEMN COCC1CC(NC(=O)[C@@H]2CNCCO2)C1 ZINC000713944572 712474203 /nfs/dbraw/zinc/47/42/03/712474203.db2.gz YJUHQMNWCIAXES-RTBKNWGFSA-N 0 1 228.292 -0.484 10 0 BBAEMN COCC1CC(NC(=O)[C@H]2CNCCO2)C1 ZINC000713944573 712474303 /nfs/dbraw/zinc/47/43/03/712474303.db2.gz YJUHQMNWCIAXES-UDNWOFFPSA-N 0 1 228.292 -0.484 10 0 BBAEMN COCC1CC(NC(=O)C[C@H]2COCCN2)C1 ZINC000713951417 712474675 /nfs/dbraw/zinc/47/46/75/712474675.db2.gz AFKXROWLKNYHLK-ILDUYXDCSA-N 0 1 242.319 -0.094 10 0 BBAEMN COCC1CC(NC(=O)C[C@@H]2COCCN2)C1 ZINC000713951418 712474663 /nfs/dbraw/zinc/47/46/63/712474663.db2.gz AFKXROWLKNYHLK-VQXHTEKXSA-N 0 1 242.319 -0.094 10 0 BBAEMN COCC1CC(NC(=O)[C@]2(C)CNCCO2)C1 ZINC000713979574 712476179 /nfs/dbraw/zinc/47/61/79/712476179.db2.gz WHCNJLJKSAAOSH-CBINBANVSA-N 0 1 242.319 -0.094 10 0 BBAEMN COCC1CC(NC(=O)[C@@]2(C)CNCCO2)C1 ZINC000713979576 712476185 /nfs/dbraw/zinc/47/61/85/712476185.db2.gz WHCNJLJKSAAOSH-RTYFJBAXSA-N 0 1 242.319 -0.094 10 0 BBAEMN COCC1CC(NC(=O)c2nc[nH]n2)C1 ZINC000714012893 712477329 /nfs/dbraw/zinc/47/73/29/712477329.db2.gz DSRAWVBKZKUIAT-UHFFFAOYSA-N 0 1 210.237 -0.041 10 0 BBAEMN COCC1CC(NC(=O)c2ncn[nH]2)C1 ZINC000714012893 712477327 /nfs/dbraw/zinc/47/73/27/712477327.db2.gz DSRAWVBKZKUIAT-UHFFFAOYSA-N 0 1 210.237 -0.041 10 0 BBAEMN COCC1CC(NC(=O)c2cnn[nH]2)C1 ZINC000714013022 712477377 /nfs/dbraw/zinc/47/73/77/712477377.db2.gz KWJTWXVKFYKDOK-UHFFFAOYSA-N 0 1 210.237 -0.041 10 0 BBAEMN CCCn1cc(CN[C@@H]2CCOC[C@@H]2O)nn1 ZINC000714444823 712489607 /nfs/dbraw/zinc/48/96/07/712489607.db2.gz CVDUOUTXXAKZGY-MNOVXSKESA-N 0 1 240.307 -0.073 10 0 BBAEMN CCCn1cc(CN[C@H]2CCOC[C@@H]2O)nn1 ZINC000714444825 712489506 /nfs/dbraw/zinc/48/95/06/712489506.db2.gz CVDUOUTXXAKZGY-QWRGUYRKSA-N 0 1 240.307 -0.073 10 0 BBAEMN CCCn1cc(CN[C@H]2CCOC[C@H]2O)nn1 ZINC000714444827 712489753 /nfs/dbraw/zinc/48/97/53/712489753.db2.gz CVDUOUTXXAKZGY-WDEREUQCSA-N 0 1 240.307 -0.073 10 0 BBAEMN Cc1cn[nH]c1CN1CCOC[C@@H]1CO ZINC000715404152 712516898 /nfs/dbraw/zinc/51/68/98/712516898.db2.gz FFUCBUCKJYSXNU-VIFPVBQESA-N 0 1 211.265 -0.089 10 0 BBAEMN C[C@H](NCCN1CCOCC1)c1cn(C)nn1 ZINC000715904932 712541690 /nfs/dbraw/zinc/54/16/90/712541690.db2.gz XMRPAAUQOYSSHL-JTQLQIEISA-N 0 1 239.323 -0.202 10 0 BBAEMN C[C@@H](NCCN1CCOCC1)c1cn(C)nn1 ZINC000715904935 712541771 /nfs/dbraw/zinc/54/17/71/712541771.db2.gz XMRPAAUQOYSSHL-SNVBAGLBSA-N 0 1 239.323 -0.202 10 0 BBAEMN C[C@@H](NC1CC(C(N)=O)C1)c1cn(C)nn1 ZINC000715934534 712544209 /nfs/dbraw/zinc/54/42/09/712544209.db2.gz LBEZNAHBGMXSDR-JECWYVHBSA-N 0 1 223.280 -0.270 10 0 BBAEMN C[C@H](NC1CC(C(N)=O)C1)c1cn(C)nn1 ZINC000715934535 712544111 /nfs/dbraw/zinc/54/41/11/712544111.db2.gz LBEZNAHBGMXSDR-KKMMWDRVSA-N 0 1 223.280 -0.270 10 0 BBAEMN CS(=O)(=O)C1CC(N[C@@H]2CCCNC2=O)C1 ZINC000716086405 712550191 /nfs/dbraw/zinc/55/01/91/712550191.db2.gz WRZDQBXZBHPBTD-AMDVSUOASA-N 0 1 246.332 -0.570 10 0 BBAEMN CCn1cc(CNC2CC(C(N)=O)C2)nn1 ZINC000716684938 712570020 /nfs/dbraw/zinc/57/00/20/712570020.db2.gz DERFHJOWNYWVOO-UHFFFAOYSA-N 0 1 223.280 -0.349 10 0 BBAEMN Cn1ccc(CNC2CC(C(N)=O)C2)n1 ZINC000716686427 712570081 /nfs/dbraw/zinc/57/00/81/712570081.db2.gz YAKGFOCSOXZPHC-UHFFFAOYSA-N 0 1 208.265 -0.226 10 0 BBAEMN CCn1ncnc1CNC1CC(C(N)=O)C1 ZINC000716718082 712570844 /nfs/dbraw/zinc/57/08/44/712570844.db2.gz TWAOTXAPGBMABC-UHFFFAOYSA-N 0 1 223.280 -0.349 10 0 BBAEMN Cn1ncc(CNC2CC(C(N)=O)C2)n1 ZINC000716739092 712571558 /nfs/dbraw/zinc/57/15/58/712571558.db2.gz BGTJZPVYOWQYHG-UHFFFAOYSA-N 0 1 209.253 -0.831 10 0 BBAEMN NC(=O)C1CC(NC(=O)C(F)(F)F)C1 ZINC000716774580 712573165 /nfs/dbraw/zinc/57/31/65/712573165.db2.gz GNIKNXLUSIDYMX-UHFFFAOYSA-N 0 1 210.155 -0.071 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@H]1CC(C)(C)CO1 ZINC000717624068 712661682 /nfs/dbraw/zinc/66/16/82/712661682.db2.gz FEPVHTFTNLUEFY-BDAKNGLRSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@@H]1CC(C)(C)CO1 ZINC000717624070 712661659 /nfs/dbraw/zinc/66/16/59/712661659.db2.gz FEPVHTFTNLUEFY-DTWKUNHWSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@H](N)C(=O)NC[C@@H]1CC(C)(C)CO1 ZINC000717624072 712661737 /nfs/dbraw/zinc/66/17/37/712661737.db2.gz FEPVHTFTNLUEFY-IUCAKERBSA-N 0 1 230.308 -0.109 10 0 BBAEMN COC[C@@H](N)C(=O)NC[C@H]1CC(C)(C)CO1 ZINC000717624073 712661695 /nfs/dbraw/zinc/66/16/95/712661695.db2.gz FEPVHTFTNLUEFY-RKDXNWHRSA-N 0 1 230.308 -0.109 10 0 BBAEMN O=C(COC1CC1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000717679382 712664327 /nfs/dbraw/zinc/66/43/27/712664327.db2.gz VVIDEJABAVOKDJ-GHMZBOCLSA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C(COC1CC1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000717679384 712664426 /nfs/dbraw/zinc/66/44/26/712664426.db2.gz VVIDEJABAVOKDJ-MNOVXSKESA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C(COC1CC1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000717679385 712664373 /nfs/dbraw/zinc/66/43/73/712664373.db2.gz VVIDEJABAVOKDJ-QWRGUYRKSA-N 0 1 240.303 -0.245 10 0 BBAEMN O=C(COC1CC1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000717679388 712664371 /nfs/dbraw/zinc/66/43/71/712664371.db2.gz VVIDEJABAVOKDJ-WDEREUQCSA-N 0 1 240.303 -0.245 10 0 BBAEMN CO[C@@H](C)C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000720626594 712860009 /nfs/dbraw/zinc/86/00/09/712860009.db2.gz FJVTZBQDCAAPJX-BQBZGAKWSA-N 0 1 225.252 -0.102 10 0 BBAEMN CO[C@@H](C)C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720626595 712860075 /nfs/dbraw/zinc/86/00/75/712860075.db2.gz FJVTZBQDCAAPJX-NKWVEPMBSA-N 0 1 225.252 -0.102 10 0 BBAEMN CO[C@H](C)C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720626596 712860215 /nfs/dbraw/zinc/86/02/15/712860215.db2.gz FJVTZBQDCAAPJX-RNFRBKRXSA-N 0 1 225.252 -0.102 10 0 BBAEMN CO[C@H](C)C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000720626597 712859973 /nfs/dbraw/zinc/85/99/73/712859973.db2.gz FJVTZBQDCAAPJX-RQJHMYQMSA-N 0 1 225.252 -0.102 10 0 BBAEMN CO[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720629011 712860165 /nfs/dbraw/zinc/86/01/65/712860165.db2.gz SOMMEQWKGLYNMA-BWZBUEFSSA-N 0 1 237.263 -0.102 10 0 BBAEMN CO[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000720629012 712859988 /nfs/dbraw/zinc/85/99/88/712859988.db2.gz SOMMEQWKGLYNMA-GJMOJQLCSA-N 0 1 237.263 -0.102 10 0 BBAEMN CCOC(=O)C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000720639073 541310389 /nfs/dbraw/zinc/31/03/89/541310389.db2.gz QWCUFBQNBYSLJO-LURJTMIESA-N 0 1 239.235 -0.574 10 0 BBAEMN CCOC(=O)C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720639074 541310438 /nfs/dbraw/zinc/31/04/38/541310438.db2.gz QWCUFBQNBYSLJO-ZCFIWIBFSA-N 0 1 239.235 -0.574 10 0 BBAEMN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCC[C@H]1c1nn[nH]n1 ZINC000720653822 712861260 /nfs/dbraw/zinc/86/12/60/712861260.db2.gz MBUMZPUWHZOKSI-UYXSQOIJSA-N 0 1 249.274 -0.244 10 0 BBAEMN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720653823 712861031 /nfs/dbraw/zinc/86/10/31/712861031.db2.gz MBUMZPUWHZOKSI-XAVMHZPKSA-N 0 1 249.274 -0.244 10 0 BBAEMN C[NH+](C)CC(=O)N1CCC[C@@H]1c1nnn[n-]1 ZINC000720654310 712860830 /nfs/dbraw/zinc/86/08/30/712860830.db2.gz BLWLJTBKDPADPO-SSDOTTSWSA-N 0 1 224.268 -0.575 10 0 BBAEMN C[NH+](C)CC(=O)N1CCC[C@H]1c1nnn[n-]1 ZINC000720654314 712860815 /nfs/dbraw/zinc/86/08/15/712860815.db2.gz BLWLJTBKDPADPO-ZETCQYMHSA-N 0 1 224.268 -0.575 10 0 BBAEMN Cn1ccc(C(=O)N2CCC[C@@H]2c2nn[nH]n2)n1 ZINC000720655289 712860811 /nfs/dbraw/zinc/86/08/11/712860811.db2.gz OBTVTYWOYNVAFZ-MRVPVSSYSA-N 0 1 247.262 -0.090 10 0 BBAEMN Cn1ccc(C(=O)N2CCC[C@H]2c2nn[nH]n2)n1 ZINC000720655293 712860794 /nfs/dbraw/zinc/86/07/94/712860794.db2.gz OBTVTYWOYNVAFZ-QMMMGPOBSA-N 0 1 247.262 -0.090 10 0 BBAEMN Cn1cnc(C(=O)N2CCC[C@@H]2c2nn[nH]n2)c1 ZINC000720655581 712861087 /nfs/dbraw/zinc/86/10/87/712861087.db2.gz WMXQGCRKJJTTQA-MRVPVSSYSA-N 0 1 247.262 -0.090 10 0 BBAEMN Cn1cnc(C(=O)N2CCC[C@H]2c2nn[nH]n2)c1 ZINC000720655582 712860821 /nfs/dbraw/zinc/86/08/21/712860821.db2.gz WMXQGCRKJJTTQA-QMMMGPOBSA-N 0 1 247.262 -0.090 10 0 BBAEMN O=C(Cn1cccn1)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720655583 712861204 /nfs/dbraw/zinc/86/12/04/712861204.db2.gz WONFAZXLIGBOLV-MRVPVSSYSA-N 0 1 247.262 -0.240 10 0 BBAEMN O=C(Cn1cccn1)N1CCC[C@H]1c1nn[nH]n1 ZINC000720655584 712860828 /nfs/dbraw/zinc/86/08/28/712860828.db2.gz WONFAZXLIGBOLV-QMMMGPOBSA-N 0 1 247.262 -0.240 10 0 BBAEMN Cn1cncc1C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720655591 712861270 /nfs/dbraw/zinc/86/12/70/712861270.db2.gz XAOIGXVWSSNBRQ-SSDOTTSWSA-N 0 1 247.262 -0.090 10 0 BBAEMN Cn1cncc1C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000720655592 712860897 /nfs/dbraw/zinc/86/08/97/712860897.db2.gz XAOIGXVWSSNBRQ-ZETCQYMHSA-N 0 1 247.262 -0.090 10 0 BBAEMN c1nc2c(ncnc2N[C@@H]2CNOC2)[nH]1 ZINC000722496484 711759745 /nfs/dbraw/zinc/75/97/45/711759745.db2.gz SPCCZWHMAGWQME-RXMQYKEDSA-N 0 1 206.209 -0.332 10 0 BBAEMN c1nc2c(ncnc2N[C@H]2CNOC2)[nH]1 ZINC000722496485 711759805 /nfs/dbraw/zinc/75/98/05/711759805.db2.gz SPCCZWHMAGWQME-YFKPBYRVSA-N 0 1 206.209 -0.332 10 0 BBAEMN CS(=O)(=O)N1CCCNC2(CC2)C1 ZINC000725241975 537982129 /nfs/dbraw/zinc/98/21/29/537982129.db2.gz YJYKXYICXOMSTC-UHFFFAOYSA-N 0 1 204.295 -0.226 10 0 BBAEMN CS(=O)(=O)c1cnn(-c2nc(CN)co2)c1 ZINC000725242402 537983957 /nfs/dbraw/zinc/98/39/57/537983957.db2.gz ZSAKRULCLWBBLG-UHFFFAOYSA-N 0 1 242.260 -0.278 10 0 BBAEMN CNC(=O)C[C@H]1NCCc2ncn(C)c21 ZINC000725242747 537986865 /nfs/dbraw/zinc/98/68/65/537986865.db2.gz PNFVCYUKHUBXMY-MRVPVSSYSA-N 0 1 208.265 -0.257 10 0 BBAEMN CNC(=O)C[C@@H]1NCCc2ncn(C)c21 ZINC000725242748 537985938 /nfs/dbraw/zinc/98/59/38/537985938.db2.gz PNFVCYUKHUBXMY-QMMMGPOBSA-N 0 1 208.265 -0.257 10 0 BBAEMN CN1CCN(CCn2ncc(N)n2)CC1 ZINC000725250726 538028189 /nfs/dbraw/zinc/02/81/89/538028189.db2.gz PXUKWKVNMKYARB-UHFFFAOYSA-N 0 1 210.285 -0.892 10 0 BBAEMN CN(C)C[C@@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252298 538032984 /nfs/dbraw/zinc/03/29/84/538032984.db2.gz QNYYATKPAMXBTI-MRVPVSSYSA-N 0 1 247.320 -0.791 10 0 BBAEMN CN(C)C[C@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252302 538033647 /nfs/dbraw/zinc/03/36/47/538033647.db2.gz QNYYATKPAMXBTI-QMMMGPOBSA-N 0 1 247.320 -0.791 10 0 BBAEMN CS(=O)(=O)c1cnn(CC(=N)NO)c1 ZINC000725252713 538033413 /nfs/dbraw/zinc/03/34/13/538033413.db2.gz WKMGAHYFPGKOAR-UHFFFAOYSA-N 0 1 218.238 -0.757 10 0 BBAEMN C[C@H](C(=N)NO)n1cc(S(C)(=O)=O)cn1 ZINC000725252945 538034850 /nfs/dbraw/zinc/03/48/50/538034850.db2.gz ZIZLETSCPRXPBU-RXMQYKEDSA-N 0 1 232.265 -0.196 10 0 BBAEMN C[C@@H](C(=N)NO)n1cc(S(C)(=O)=O)cn1 ZINC000725252955 538035091 /nfs/dbraw/zinc/03/50/91/538035091.db2.gz ZIZLETSCPRXPBU-YFKPBYRVSA-N 0 1 232.265 -0.196 10 0 BBAEMN C[NH+](C)CC(=O)Nc1ncc(C(=O)[O-])o1 ZINC000725256560 538057581 /nfs/dbraw/zinc/05/75/81/538057581.db2.gz URVSQSQTXBADSQ-UHFFFAOYSA-N 0 1 213.193 -0.127 10 0 BBAEMN Cn1nccc1C1=NN(CCO)C(=O)C1 ZINC000725257275 538065041 /nfs/dbraw/zinc/06/50/41/538065041.db2.gz JLJGBBYZOKGDFM-UHFFFAOYSA-N 0 1 208.221 -0.651 10 0 BBAEMN O=C(Nc1ccnn1C1C[NH2+]C1)c1nc[n-]n1 ZINC000725258519 538075262 /nfs/dbraw/zinc/07/52/62/538075262.db2.gz RDTAYFWSWKSOQV-UHFFFAOYSA-N 0 1 233.235 -0.602 10 0 BBAEMN O=c1cc([O-])[nH]c2c1cnn2C1C[NH2+]C1 ZINC000725259186 582798013 /nfs/dbraw/zinc/79/80/13/582798013.db2.gz LPNGSBKZHIPDPT-UHFFFAOYSA-N 0 1 206.205 -0.013 10 0 BBAEMN COC(=O)C=C(O)N=S1(=O)CCNCC1 ZINC000725261043 566307917 /nfs/dbraw/zinc/30/79/17/566307917.db2.gz IPLRTXWZDXYZAN-UHFFFAOYSA-N 0 1 234.277 -0.853 10 0 BBAEMN O=C([O-])CCCC(=O)N1CC([NH2+]C2COC2)C1 ZINC000725262806 538089507 /nfs/dbraw/zinc/08/95/07/538089507.db2.gz TZLLSZRFJFMLPN-UHFFFAOYSA-N 0 1 242.275 -0.560 10 0 BBAEMN COCCN1CCN(CC[C@H]([NH3+])C(=O)[O-])CC1 ZINC000725263086 538089792 /nfs/dbraw/zinc/08/97/92/538089792.db2.gz KZOPPYGKEUHJJI-JTQLQIEISA-N 0 1 245.323 -0.948 10 0 BBAEMN COCCN1CCN(CC[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000725263087 538089441 /nfs/dbraw/zinc/08/94/41/538089441.db2.gz KZOPPYGKEUHJJI-SNVBAGLBSA-N 0 1 245.323 -0.948 10 0 BBAEMN C[N@H+]1CCc2nnc(N3CC(C(=O)[O-])C3)cc2C1 ZINC000725264856 538091609 /nfs/dbraw/zinc/09/16/09/538091609.db2.gz LWWFECLJPJZBHM-UHFFFAOYSA-N 0 1 248.286 -0.015 10 0 BBAEMN COCCNC(=O)N1CC2(C1)CNCC2(F)F ZINC000725264896 538092762 /nfs/dbraw/zinc/09/27/62/538092762.db2.gz SANSJAZVPNCFLX-UHFFFAOYSA-N 0 1 249.261 -0.117 10 0 BBAEMN CCOC(=O)c1[n-]nnc1[C@H]1C[NH2+]CCCN1 ZINC000725266475 538095014 /nfs/dbraw/zinc/09/50/14/538095014.db2.gz AJQNBCGGFGDQOO-SSDOTTSWSA-N 0 1 239.279 -0.395 10 0 BBAEMN CCOC(=O)c1[n-]nnc1[C@@H]1C[NH2+]CCCN1 ZINC000725266476 538095228 /nfs/dbraw/zinc/09/52/28/538095228.db2.gz AJQNBCGGFGDQOO-ZETCQYMHSA-N 0 1 239.279 -0.395 10 0 BBAEMN COC(=O)Cn1c2c(nc1N(C)C)CNCC2 ZINC000725267234 538097353 /nfs/dbraw/zinc/09/73/53/538097353.db2.gz OXHFLWORHSITME-UHFFFAOYSA-N 0 1 238.291 -0.232 10 0 BBAEMN CN(C)CC(=O)NCc1cccc(N)n1 ZINC000725270908 538102489 /nfs/dbraw/zinc/10/24/89/538102489.db2.gz VAZBTUYPTCKJMZ-UHFFFAOYSA-N 0 1 208.265 -0.158 10 0 BBAEMN C[N@H+]1CC[C@@H]2NC(=O)[C@@H](C(=O)[O-])C[C@@H]2C1 ZINC000725271678 538103317 /nfs/dbraw/zinc/10/33/17/538103317.db2.gz ARSHRRRIYBXWGD-CSMHCCOUSA-N 0 1 212.249 -0.473 10 0 BBAEMN C[N@H+]1CC[C@@H]2NC(=O)[C@@H](C(=O)[O-])C[C@H]2C1 ZINC000725271680 538103558 /nfs/dbraw/zinc/10/35/58/538103558.db2.gz ARSHRRRIYBXWGD-FXQIFTODSA-N 0 1 212.249 -0.473 10 0 BBAEMN C[N@H+]1CC[C@@H]2NC(=O)[C@H](C(=O)[O-])C[C@@H]2C1 ZINC000725271683 538103325 /nfs/dbraw/zinc/10/33/25/538103325.db2.gz ARSHRRRIYBXWGD-PRJMDXOYSA-N 0 1 212.249 -0.473 10 0 BBAEMN C[N@H+]1CC[C@@H]2NC(=O)[C@H](C(=O)[O-])C[C@H]2C1 ZINC000725271686 538103527 /nfs/dbraw/zinc/10/35/27/538103527.db2.gz ARSHRRRIYBXWGD-RNJXMRFFSA-N 0 1 212.249 -0.473 10 0 BBAEMN O=C([O-])[C@@H]1CCC[N@H+]([C@@H]2CCOC[C@@H]2O)C1 ZINC000725272485 538104178 /nfs/dbraw/zinc/10/41/78/538104178.db2.gz HBBFTDNCZAYLMJ-BBBLOLIVSA-N 0 1 229.276 -0.067 10 0 BBAEMN O=C([O-])[C@@H]1CCC[N@H+]([C@H]2CCOC[C@H]2O)C1 ZINC000725272486 538104300 /nfs/dbraw/zinc/10/43/00/538104300.db2.gz HBBFTDNCZAYLMJ-KXUCPTDWSA-N 0 1 229.276 -0.067 10 0 BBAEMN O=C([O-])[C@@H]1CCC[N@H+]([C@@H]2CCOC[C@H]2O)C1 ZINC000725272487 538104088 /nfs/dbraw/zinc/10/40/88/538104088.db2.gz HBBFTDNCZAYLMJ-OPRDCNLKSA-N 0 1 229.276 -0.067 10 0 BBAEMN O=C([O-])[C@@H]1CCC[N@H+]([C@H]2CCOC[C@@H]2O)C1 ZINC000725272488 538104273 /nfs/dbraw/zinc/10/42/73/538104273.db2.gz HBBFTDNCZAYLMJ-UTLUCORTSA-N 0 1 229.276 -0.067 10 0 BBAEMN CN1CCOC[C@@]12CN[C@]1(CCOC1)OC2 ZINC000757138097 582517332 /nfs/dbraw/zinc/51/73/32/582517332.db2.gz AFMLOUXROVKHOL-GHMZBOCLSA-N 0 1 228.292 -0.576 10 0 BBAEMN CN1CCOC[C@@]12CN[C@@]1(CCOC1)OC2 ZINC000757138098 582517051 /nfs/dbraw/zinc/51/70/51/582517051.db2.gz AFMLOUXROVKHOL-MNOVXSKESA-N 0 1 228.292 -0.576 10 0 BBAEMN CN1CCOC[C@]12CN[C@@]1(CCOC1)OC2 ZINC000757138101 582517257 /nfs/dbraw/zinc/51/72/57/582517257.db2.gz AFMLOUXROVKHOL-QWRGUYRKSA-N 0 1 228.292 -0.576 10 0 BBAEMN CN1CCOC[C@]12CN[C@]1(CCOC1)OC2 ZINC000757138104 582517307 /nfs/dbraw/zinc/51/73/07/582517307.db2.gz AFMLOUXROVKHOL-WDEREUQCSA-N 0 1 228.292 -0.576 10 0 BBAEMN NCc1ncccc1N1CC[C@@H]1C(N)=O ZINC000757139347 582519737 /nfs/dbraw/zinc/51/97/37/582519737.db2.gz AWVLGTHWZFIWOY-SECBINFHSA-N 0 1 206.249 -0.396 10 0 BBAEMN NCc1ncccc1N1CC[C@H]1C(N)=O ZINC000757139350 582519691 /nfs/dbraw/zinc/51/96/91/582519691.db2.gz AWVLGTHWZFIWOY-VIFPVBQESA-N 0 1 206.249 -0.396 10 0 BBAEMN CC(C)(CC(=O)[O-])[N@H+]1CC[C@H]1C(N)=O ZINC000757139415 582519528 /nfs/dbraw/zinc/51/95/28/582519528.db2.gz BPSDVFJJWMWMSQ-LURJTMIESA-N 0 1 200.238 -0.201 10 0 BBAEMN CC(C)(CC(=O)[O-])[N@H+]1CC[C@@H]1C(N)=O ZINC000757139416 582519588 /nfs/dbraw/zinc/51/95/88/582519588.db2.gz BPSDVFJJWMWMSQ-ZCFIWIBFSA-N 0 1 200.238 -0.201 10 0 BBAEMN C[C@H](C(=O)[O-])[C@H](C)[N@H+]1CC[C@H]1C(N)=O ZINC000757140376 582520574 /nfs/dbraw/zinc/52/05/74/582520574.db2.gz DWNBXQQFHZGPQW-ACZMJKKPSA-N 0 1 200.238 -0.345 10 0 BBAEMN C[C@H](C(=O)[O-])[C@H](C)[N@H+]1CC[C@@H]1C(N)=O ZINC000757140392 586427670 /nfs/dbraw/zinc/42/76/70/586427670.db2.gz DWNBXQQFHZGPQW-LYFYHCNISA-N 0 1 200.238 -0.345 10 0 BBAEMN C[C@H]([C@H](C)C(=O)[O-])[N@H+]1CC[C@@H]1C(N)=O ZINC000757140399 586427362 /nfs/dbraw/zinc/42/73/62/586427362.db2.gz DWNBXQQFHZGPQW-RRKCRQDMSA-N 0 1 200.238 -0.345 10 0 BBAEMN C[C@H]([C@H](C)C(=O)[O-])[N@H+]1CC[C@H]1C(N)=O ZINC000757140408 582521173 /nfs/dbraw/zinc/52/11/73/582521173.db2.gz DWNBXQQFHZGPQW-XVMARJQXSA-N 0 1 200.238 -0.345 10 0 BBAEMN COc1c(=O)[n-]cnc1N1CC[C@H]1C[NH3+] ZINC000757140719 582520769 /nfs/dbraw/zinc/52/07/69/582520769.db2.gz FJCAICLTXHAAMH-LURJTMIESA-N 0 1 210.237 -0.272 10 0 BBAEMN COc1c(=O)[n-]cnc1N1CC[C@@H]1C[NH3+] ZINC000757140744 586427921 /nfs/dbraw/zinc/42/79/21/586427921.db2.gz FJCAICLTXHAAMH-ZCFIWIBFSA-N 0 1 210.237 -0.272 10 0 BBAEMN NNc1ccnc(N2CC[C@@H]2C(N)=O)c1 ZINC000757142186 643301972 /nfs/dbraw/zinc/30/19/72/643301972.db2.gz GXPMCIRUZLKSGJ-SSDOTTSWSA-N 0 1 207.237 -0.569 10 0 BBAEMN NNc1ccnc(N2CC[C@H]2C(N)=O)c1 ZINC000757142196 643304089 /nfs/dbraw/zinc/30/40/89/643304089.db2.gz GXPMCIRUZLKSGJ-ZETCQYMHSA-N 0 1 207.237 -0.569 10 0 BBAEMN CC(C)(C[N@H+]1CC[C@H]1C(N)=O)C(=O)[O-] ZINC000757144742 582525261 /nfs/dbraw/zinc/52/52/61/582525261.db2.gz JLMSAQFUTSPYKP-LURJTMIESA-N 0 1 200.238 -0.343 10 0 BBAEMN CC(C)(C[N@H+]1CC[C@@H]1C(N)=O)C(=O)[O-] ZINC000757144743 582525288 /nfs/dbraw/zinc/52/52/88/582525288.db2.gz JLMSAQFUTSPYKP-ZCFIWIBFSA-N 0 1 200.238 -0.343 10 0 BBAEMN C1COC[C@]2(C1)NC[C@@]1(COCCN1)CO2 ZINC000757148442 582532844 /nfs/dbraw/zinc/53/28/44/582532844.db2.gz UPQWGVCAZNMIPI-GHMZBOCLSA-N 0 1 228.292 -0.529 10 0 BBAEMN C1COC[C@@]2(C1)NC[C@@]1(COCCN1)CO2 ZINC000757148444 582532884 /nfs/dbraw/zinc/53/28/84/582532884.db2.gz UPQWGVCAZNMIPI-MNOVXSKESA-N 0 1 228.292 -0.529 10 0 BBAEMN C1COC[C@@]2(C1)NC[C@]1(COCCN1)CO2 ZINC000757148448 582533178 /nfs/dbraw/zinc/53/31/78/582533178.db2.gz UPQWGVCAZNMIPI-QWRGUYRKSA-N 0 1 228.292 -0.529 10 0 BBAEMN C1COC[C@]2(C1)NC[C@]1(COCCN1)CO2 ZINC000757148456 582532665 /nfs/dbraw/zinc/53/26/65/582532665.db2.gz UPQWGVCAZNMIPI-WDEREUQCSA-N 0 1 228.292 -0.529 10 0 BBAEMN C1C[C@@]2(CS1)NC[C@@]1(COCCN1)CO2 ZINC000757149131 643333307 /nfs/dbraw/zinc/33/33/07/643333307.db2.gz WHKUOKHYYBUUMX-NXEZZACHSA-N 0 1 230.333 -0.202 10 0 BBAEMN C1C[C@]2(CS1)NC[C@]1(COCCN1)CO2 ZINC000757149134 643332617 /nfs/dbraw/zinc/33/26/17/643332617.db2.gz WHKUOKHYYBUUMX-UWVGGRQHSA-N 0 1 230.333 -0.202 10 0 BBAEMN C1C[C@@]2(CS1)NC[C@]1(COCCN1)CO2 ZINC000757149136 643333601 /nfs/dbraw/zinc/33/36/01/643333601.db2.gz WHKUOKHYYBUUMX-VHSXEESVSA-N 0 1 230.333 -0.202 10 0 BBAEMN C1C[C@]2(CS1)NC[C@@]1(COCCN1)CO2 ZINC000757149137 643337350 /nfs/dbraw/zinc/33/73/50/643337350.db2.gz WHKUOKHYYBUUMX-ZJUUUORDSA-N 0 1 230.333 -0.202 10 0 BBAEMN CC1(C)C[C@]2(CO1)NC[C@@]1(COCCN1)CO2 ZINC000757150273 582534148 /nfs/dbraw/zinc/53/41/48/582534148.db2.gz XOCACXAIQYAYQJ-NEPJUHHUSA-N 0 1 242.319 -0.140 10 0 BBAEMN CC1(C)C[C@@]2(CO1)NC[C@]1(COCCN1)CO2 ZINC000757150281 582533720 /nfs/dbraw/zinc/53/37/20/582533720.db2.gz XOCACXAIQYAYQJ-NWDGAFQWSA-N 0 1 242.319 -0.140 10 0 BBAEMN CC1(C)C[C@]2(CO1)NC[C@]1(COCCN1)CO2 ZINC000757150294 582533848 /nfs/dbraw/zinc/53/38/48/582533848.db2.gz XOCACXAIQYAYQJ-RYUDHWBXSA-N 0 1 242.319 -0.140 10 0 BBAEMN CC1(C)C[C@@]2(CO1)NC[C@@]1(COCCN1)CO2 ZINC000757150300 582533929 /nfs/dbraw/zinc/53/39/29/582533929.db2.gz XOCACXAIQYAYQJ-VXGBXAGGSA-N 0 1 242.319 -0.140 10 0 BBAEMN CN1CCOC[C@@]12CN[C@@]1(CCCOC1)OC2 ZINC000757151604 582535472 /nfs/dbraw/zinc/53/54/72/582535472.db2.gz ZZBSYHKKPRVUPE-NEPJUHHUSA-N 0 1 242.319 -0.186 10 0 BBAEMN CN1CCOC[C@]12CN[C@]1(CCCOC1)OC2 ZINC000757151607 582535619 /nfs/dbraw/zinc/53/56/19/582535619.db2.gz ZZBSYHKKPRVUPE-NWDGAFQWSA-N 0 1 242.319 -0.186 10 0 BBAEMN CN1CCOC[C@]12CN[C@@]1(CCCOC1)OC2 ZINC000757151615 582535676 /nfs/dbraw/zinc/53/56/76/582535676.db2.gz ZZBSYHKKPRVUPE-RYUDHWBXSA-N 0 1 242.319 -0.186 10 0 BBAEMN CN1CCOC[C@@]12CN[C@]1(CCCOC1)OC2 ZINC000757151617 582535288 /nfs/dbraw/zinc/53/52/88/582535288.db2.gz ZZBSYHKKPRVUPE-VXGBXAGGSA-N 0 1 242.319 -0.186 10 0 BBAEMN C[C@@H](CCC(=O)[O-])[N@H+]1CC[C@H]1C(N)=O ZINC000757151883 582536069 /nfs/dbraw/zinc/53/60/69/582536069.db2.gz QQWKKWDHIUQAHW-BQBZGAKWSA-N 0 1 200.238 -0.201 10 0 BBAEMN C[C@@H](CCC(=O)[O-])[N@H+]1CC[C@@H]1C(N)=O ZINC000757151889 582536313 /nfs/dbraw/zinc/53/63/13/582536313.db2.gz QQWKKWDHIUQAHW-NKWVEPMBSA-N 0 1 200.238 -0.201 10 0 BBAEMN C[C@H](CCC(=O)[O-])[N@H+]1CC[C@@H]1C(N)=O ZINC000757151891 582536106 /nfs/dbraw/zinc/53/61/06/582536106.db2.gz QQWKKWDHIUQAHW-RNFRBKRXSA-N 0 1 200.238 -0.201 10 0 BBAEMN C[C@H](CCC(=O)[O-])[N@H+]1CC[C@H]1C(N)=O ZINC000757151892 582536020 /nfs/dbraw/zinc/53/60/20/582536020.db2.gz QQWKKWDHIUQAHW-RQJHMYQMSA-N 0 1 200.238 -0.201 10 0 BBAEMN Cc1cc(N2CC[C@H]2C(N)=O)nc(N)n1 ZINC000757152152 586428966 /nfs/dbraw/zinc/42/89/66/586428966.db2.gz ZDKQIJLFJCAXCC-LURJTMIESA-N 0 1 207.237 -0.569 10 0 BBAEMN Cc1cc(N2CC[C@@H]2C(N)=O)nc(N)n1 ZINC000757152153 586429577 /nfs/dbraw/zinc/42/95/77/586429577.db2.gz ZDKQIJLFJCAXCC-ZCFIWIBFSA-N 0 1 207.237 -0.569 10 0 BBAEMN CN(C)S(=O)(=O)C[C@@H](N)c1cccnc1 ZINC000757153036 582537779 /nfs/dbraw/zinc/53/77/79/582537779.db2.gz MOWDPXPPGHTRQH-SECBINFHSA-N 0 1 229.305 -0.027 10 0 BBAEMN CN(C)S(=O)(=O)C[C@H](N)c1cccnc1 ZINC000757153040 582536965 /nfs/dbraw/zinc/53/69/65/582536965.db2.gz MOWDPXPPGHTRQH-VIFPVBQESA-N 0 1 229.305 -0.027 10 0 BBAEMN NC(=O)[C@H]1CCN1C(=O)[C@@H](N)CC(F)F ZINC000757153873 582538461 /nfs/dbraw/zinc/53/84/61/582538461.db2.gz WACHCVCMAUQCEG-CRCLSJGQSA-N 0 1 221.207 -0.945 10 0 BBAEMN NC(=O)[C@H]1CCN1C(=O)[C@H](N)CC(F)F ZINC000757153875 582538517 /nfs/dbraw/zinc/53/85/17/582538517.db2.gz WACHCVCMAUQCEG-RFZPGFLSSA-N 0 1 221.207 -0.945 10 0 BBAEMN NC(=O)[C@@H]1CCN1C(=O)[C@H](N)CC(F)F ZINC000757153878 582538174 /nfs/dbraw/zinc/53/81/74/582538174.db2.gz WACHCVCMAUQCEG-UHNVWZDZSA-N 0 1 221.207 -0.945 10 0 BBAEMN NC(=O)[C@@H]1CCN1C(=O)[C@@H](N)CC(F)F ZINC000757153879 582538071 /nfs/dbraw/zinc/53/80/71/582538071.db2.gz WACHCVCMAUQCEG-WHFBIAKZSA-N 0 1 221.207 -0.945 10 0 BBAEMN CC(C)(C)[C@@H](N)C(=O)N1CC[C@H]1C(N)=O ZINC000757153965 582538904 /nfs/dbraw/zinc/53/89/04/582538904.db2.gz WXIUSCXPJBOHFP-BQBZGAKWSA-N 0 1 213.281 -0.554 10 0 BBAEMN CC(C)(C)[C@H](N)C(=O)N1CC[C@H]1C(N)=O ZINC000757153966 582538977 /nfs/dbraw/zinc/53/89/77/582538977.db2.gz WXIUSCXPJBOHFP-NKWVEPMBSA-N 0 1 213.281 -0.554 10 0 BBAEMN CC(C)(C)[C@H](N)C(=O)N1CC[C@@H]1C(N)=O ZINC000757153967 582538991 /nfs/dbraw/zinc/53/89/91/582538991.db2.gz WXIUSCXPJBOHFP-RNFRBKRXSA-N 0 1 213.281 -0.554 10 0 BBAEMN CC(C)(C)[C@@H](N)C(=O)N1CC[C@@H]1C(N)=O ZINC000757153968 582538916 /nfs/dbraw/zinc/53/89/16/582538916.db2.gz WXIUSCXPJBOHFP-RQJHMYQMSA-N 0 1 213.281 -0.554 10 0 BBAEMN CC(C)[C@@H](C(=O)[O-])[N@H+]1CC[C@H]1C(N)=O ZINC000757154543 586429983 /nfs/dbraw/zinc/42/99/83/586429983.db2.gz YVYXKMCVHCIFSG-BQBZGAKWSA-N 0 1 200.238 -0.345 10 0 BBAEMN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CC[C@H]1C(N)=O ZINC000757154543 586429982 /nfs/dbraw/zinc/42/99/82/586429982.db2.gz YVYXKMCVHCIFSG-BQBZGAKWSA-N 0 1 200.238 -0.345 10 0 BBAEMN CC(C)[C@H](C(=O)[O-])[N@H+]1CC[C@H]1C(N)=O ZINC000757154544 586430027 /nfs/dbraw/zinc/43/00/27/586430027.db2.gz YVYXKMCVHCIFSG-NKWVEPMBSA-N 0 1 200.238 -0.345 10 0 BBAEMN CC(C)[C@H](C(=O)[O-])[N@@H+]1CC[C@H]1C(N)=O ZINC000757154544 586430025 /nfs/dbraw/zinc/43/00/25/586430025.db2.gz YVYXKMCVHCIFSG-NKWVEPMBSA-N 0 1 200.238 -0.345 10 0 BBAEMN CC(C)[C@H](C(=O)[O-])[N@H+]1CC[C@@H]1C(N)=O ZINC000757154545 586429851 /nfs/dbraw/zinc/42/98/51/586429851.db2.gz YVYXKMCVHCIFSG-RNFRBKRXSA-N 0 1 200.238 -0.345 10 0 BBAEMN CC(C)[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]1C(N)=O ZINC000757154545 586429850 /nfs/dbraw/zinc/42/98/50/586429850.db2.gz YVYXKMCVHCIFSG-RNFRBKRXSA-N 0 1 200.238 -0.345 10 0 BBAEMN CC(C)[C@@H](C(=O)[O-])[N@H+]1CC[C@@H]1C(N)=O ZINC000757154546 586429891 /nfs/dbraw/zinc/42/98/91/586429891.db2.gz YVYXKMCVHCIFSG-RQJHMYQMSA-N 0 1 200.238 -0.345 10 0 BBAEMN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H]1C(N)=O ZINC000757154546 586429890 /nfs/dbraw/zinc/42/98/90/586429890.db2.gz YVYXKMCVHCIFSG-RQJHMYQMSA-N 0 1 200.238 -0.345 10 0 BBAEMN NC(=O)[C@H]1CC[N@H+]1CCCCC(=O)[O-] ZINC000757154663 586430138 /nfs/dbraw/zinc/43/01/38/586430138.db2.gz ZRZNYRCCOYMCOL-SSDOTTSWSA-N 0 1 200.238 -0.199 10 0 BBAEMN NC(=O)[C@H]1CC[N@@H+]1CCCCC(=O)[O-] ZINC000757154663 586430137 /nfs/dbraw/zinc/43/01/37/586430137.db2.gz ZRZNYRCCOYMCOL-SSDOTTSWSA-N 0 1 200.238 -0.199 10 0 BBAEMN NC(=O)[C@@H]1CC[N@H+]1CCCCC(=O)[O-] ZINC000757154664 586429858 /nfs/dbraw/zinc/42/98/58/586429858.db2.gz ZRZNYRCCOYMCOL-ZETCQYMHSA-N 0 1 200.238 -0.199 10 0 BBAEMN NC(=O)[C@@H]1CC[N@@H+]1CCCCC(=O)[O-] ZINC000757154664 586429857 /nfs/dbraw/zinc/42/98/57/586429857.db2.gz ZRZNYRCCOYMCOL-ZETCQYMHSA-N 0 1 200.238 -0.199 10 0 BBAEMN NC(=O)[C@@H]1CCN1CC1(C(N)=S)CC1 ZINC000757154709 643347112 /nfs/dbraw/zinc/34/71/12/643347112.db2.gz AWUUXSYLWYMTLM-LURJTMIESA-N 0 1 213.306 -0.388 10 0 BBAEMN NC(=O)[C@H]1CCN1CC1(C(N)=S)CC1 ZINC000757154710 643347013 /nfs/dbraw/zinc/34/70/13/643347013.db2.gz AWUUXSYLWYMTLM-ZCFIWIBFSA-N 0 1 213.306 -0.388 10 0 BBAEMN NCc1nc(CN2CC[C@@H]2C(N)=O)cs1 ZINC000757155184 643346134 /nfs/dbraw/zinc/34/61/34/643346134.db2.gz DYISWTLLCIFWHK-SSDOTTSWSA-N 0 1 226.305 -0.339 10 0 BBAEMN NCc1nc(CN2CC[C@H]2C(N)=O)cs1 ZINC000757155185 643347142 /nfs/dbraw/zinc/34/71/42/643347142.db2.gz DYISWTLLCIFWHK-ZETCQYMHSA-N 0 1 226.305 -0.339 10 0 BBAEMN CC[C@@H](C(N)=S)N1CC[C@@H]1C(N)=O ZINC000757159483 582542028 /nfs/dbraw/zinc/54/20/28/582542028.db2.gz QDRGLRGWNIJHPJ-NTSWFWBYSA-N 0 1 201.295 -0.389 10 0 BBAEMN CC[C@H](C(N)=S)N1CC[C@@H]1C(N)=O ZINC000757159486 582541706 /nfs/dbraw/zinc/54/17/06/582541706.db2.gz QDRGLRGWNIJHPJ-PHDIDXHHSA-N 0 1 201.295 -0.389 10 0 BBAEMN CC[C@H](C(N)=S)N1CC[C@H]1C(N)=O ZINC000757159488 582541736 /nfs/dbraw/zinc/54/17/36/582541736.db2.gz QDRGLRGWNIJHPJ-RITPCOANSA-N 0 1 201.295 -0.389 10 0 BBAEMN CC[C@@H](C(N)=S)N1CC[C@H]1C(N)=O ZINC000757159497 586430734 /nfs/dbraw/zinc/43/07/34/586430734.db2.gz QDRGLRGWNIJHPJ-WDSKDSINSA-N 0 1 201.295 -0.389 10 0 BBAEMN C[C@@H](CN1CC[C@@H]1C(N)=O)C(N)=S ZINC000757160160 582541935 /nfs/dbraw/zinc/54/19/35/582541935.db2.gz QTRYSBZWUMODJP-NTSWFWBYSA-N 0 1 201.295 -0.532 10 0 BBAEMN C[C@H](CN1CC[C@@H]1C(N)=O)C(N)=S ZINC000757160161 582542070 /nfs/dbraw/zinc/54/20/70/582542070.db2.gz QTRYSBZWUMODJP-PHDIDXHHSA-N 0 1 201.295 -0.532 10 0 BBAEMN C[C@H](CN1CC[C@H]1C(N)=O)C(N)=S ZINC000757160163 582542167 /nfs/dbraw/zinc/54/21/67/582542167.db2.gz QTRYSBZWUMODJP-RITPCOANSA-N 0 1 201.295 -0.532 10 0 BBAEMN C[C@@H](CN1CC[C@H]1C(N)=O)C(N)=S ZINC000757160166 582541700 /nfs/dbraw/zinc/54/17/00/582541700.db2.gz QTRYSBZWUMODJP-WDSKDSINSA-N 0 1 201.295 -0.532 10 0 BBAEMN NC(=O)[C@H]1CCN1C(=O)CNCc1ccccc1 ZINC000757160698 586432324 /nfs/dbraw/zinc/43/23/24/586432324.db2.gz SFNCOEHFZIZLOA-LLVKDONJSA-N 0 1 247.298 -0.138 10 0 BBAEMN NC(=O)[C@@H]1CCN1C(=O)CNCc1ccccc1 ZINC000757160705 586431926 /nfs/dbraw/zinc/43/19/26/586431926.db2.gz SFNCOEHFZIZLOA-NSHDSACASA-N 0 1 247.298 -0.138 10 0 BBAEMN C[C@@H](CC(N)=S)N1CC[C@@H]1C(N)=O ZINC000757162218 586431563 /nfs/dbraw/zinc/43/15/63/586431563.db2.gz XOJKAVRAWUXSPO-NTSWFWBYSA-N 0 1 201.295 -0.389 10 0 BBAEMN C[C@H](CC(N)=S)N1CC[C@@H]1C(N)=O ZINC000757162222 586431477 /nfs/dbraw/zinc/43/14/77/586431477.db2.gz XOJKAVRAWUXSPO-PHDIDXHHSA-N 0 1 201.295 -0.389 10 0 BBAEMN C[C@H](CC(N)=S)N1CC[C@H]1C(N)=O ZINC000757162226 586431696 /nfs/dbraw/zinc/43/16/96/586431696.db2.gz XOJKAVRAWUXSPO-RITPCOANSA-N 0 1 201.295 -0.389 10 0 BBAEMN C[C@@H](CC(N)=S)N1CC[C@H]1C(N)=O ZINC000757162231 586431440 /nfs/dbraw/zinc/43/14/40/586431440.db2.gz XOJKAVRAWUXSPO-WDSKDSINSA-N 0 1 201.295 -0.389 10 0 BBAEMN Cn1ncc(Br)c1C[C@@H](N)C(N)=O ZINC000757170948 586433019 /nfs/dbraw/zinc/43/30/19/586433019.db2.gz PVFXHJIGXJVUGP-RXMQYKEDSA-N 0 1 247.096 -0.462 10 0 BBAEMN Cn1cc(Br)c(C[C@@H](N)C(N)=O)n1 ZINC000757173651 586432965 /nfs/dbraw/zinc/43/29/65/586432965.db2.gz OYGBMPVLZBWDOY-RXMQYKEDSA-N 0 1 247.096 -0.462 10 0 BBAEMN Cn1cc(Br)c(C[C@H](N)C(N)=O)n1 ZINC000757173654 586432972 /nfs/dbraw/zinc/43/29/72/586432972.db2.gz OYGBMPVLZBWDOY-YFKPBYRVSA-N 0 1 247.096 -0.462 10 0 BBAEMN O=C([O-])C[N@H+]1C[C@@]2(CO)CCCC[C@@]2(CO)C1 ZINC000757178762 582553539 /nfs/dbraw/zinc/55/35/39/582553539.db2.gz LWSDQJXYMHOAAE-TXEJJXNPSA-N 0 1 243.303 -0.082 10 0 BBAEMN Cn1nc(C(=O)[O-])cc1C[NH2+]C1COC1 ZINC000757179375 586433631 /nfs/dbraw/zinc/43/36/31/586433631.db2.gz DIVSZUASTJRVCD-UHFFFAOYSA-N 0 1 211.221 -0.393 10 0 BBAEMN Cn1nc(C(=O)[O-])cc1CNCCC[NH3+] ZINC000757180041 586433658 /nfs/dbraw/zinc/43/36/58/586433658.db2.gz RGQYAMPLBYQYHY-UHFFFAOYSA-N 0 1 212.253 -0.443 10 0 BBAEMN [NH3+][C@]1(c2noc(CCC(=O)[O-])n2)CCOC1 ZINC000757182010 586433328 /nfs/dbraw/zinc/43/33/28/586433328.db2.gz DJLJENWSOPQWMM-SECBINFHSA-N 0 1 227.220 -0.339 10 0 BBAEMN [NH3+][C@@]1(c2noc(CCC(=O)[O-])n2)CCOC1 ZINC000757182011 586433388 /nfs/dbraw/zinc/43/33/88/586433388.db2.gz DJLJENWSOPQWMM-VIFPVBQESA-N 0 1 227.220 -0.339 10 0 BBAEMN CN1CC[C@@]([NH3+])(c2noc(CCC(=O)[O-])n2)C1 ZINC000757183243 643359619 /nfs/dbraw/zinc/35/96/19/643359619.db2.gz MZMPGDZPXIVHSK-JTQLQIEISA-N 0 1 240.263 -0.424 10 0 BBAEMN C[N@H+]1CC[C@@](N)(c2noc(CCC(=O)[O-])n2)C1 ZINC000757183243 643359615 /nfs/dbraw/zinc/35/96/15/643359615.db2.gz MZMPGDZPXIVHSK-JTQLQIEISA-N 0 1 240.263 -0.424 10 0 BBAEMN C[N@@H+]1CC[C@@](N)(c2noc(CCC(=O)[O-])n2)C1 ZINC000757183243 643359610 /nfs/dbraw/zinc/35/96/10/643359610.db2.gz MZMPGDZPXIVHSK-JTQLQIEISA-N 0 1 240.263 -0.424 10 0 BBAEMN CN1CC[C@]([NH3+])(c2noc(CCC(=O)[O-])n2)C1 ZINC000757183252 643359497 /nfs/dbraw/zinc/35/94/97/643359497.db2.gz MZMPGDZPXIVHSK-SNVBAGLBSA-N 0 1 240.263 -0.424 10 0 BBAEMN C[N@H+]1CC[C@](N)(c2noc(CCC(=O)[O-])n2)C1 ZINC000757183252 643359493 /nfs/dbraw/zinc/35/94/93/643359493.db2.gz MZMPGDZPXIVHSK-SNVBAGLBSA-N 0 1 240.263 -0.424 10 0 BBAEMN C[N@@H+]1CC[C@](N)(c2noc(CCC(=O)[O-])n2)C1 ZINC000757183252 643359487 /nfs/dbraw/zinc/35/94/87/643359487.db2.gz MZMPGDZPXIVHSK-SNVBAGLBSA-N 0 1 240.263 -0.424 10 0 BBAEMN CCOCCN1CC[C@@](O)(c2cn[nH]n2)C1 ZINC000794095860 586031727 /nfs/dbraw/zinc/03/17/27/586031727.db2.gz PJMDSFQDBSPDSW-JTQLQIEISA-N 0 1 226.280 -0.266 10 0 BBAEMN CCOCC[N@@H+]1CC[C@@](O)(c2c[nH]nn2)C1 ZINC000794095860 586031725 /nfs/dbraw/zinc/03/17/25/586031725.db2.gz PJMDSFQDBSPDSW-JTQLQIEISA-N 0 1 226.280 -0.266 10 0 BBAEMN CCOCCN1CC[C@](O)(c2cn[nH]n2)C1 ZINC000794095861 586031780 /nfs/dbraw/zinc/03/17/80/586031780.db2.gz PJMDSFQDBSPDSW-SNVBAGLBSA-N 0 1 226.280 -0.266 10 0 BBAEMN CCOCC[N@@H+]1CC[C@](O)(c2c[nH]nn2)C1 ZINC000794095861 586031778 /nfs/dbraw/zinc/03/17/78/586031778.db2.gz PJMDSFQDBSPDSW-SNVBAGLBSA-N 0 1 226.280 -0.266 10 0 BBAEMN CN1C[C@H](O)C[C@H]1CNC(=O)C1(C)COC1 ZINC000886027682 592135826 /nfs/dbraw/zinc/13/58/26/592135826.db2.gz CZPBXFIYZOEJII-DTWKUNHWSA-N 0 1 228.292 -0.796 10 0 BBAEMN Cc1cc(N)nc(N2CCO[C@@H](CO)C2)n1 ZINC000892848005 582994389 /nfs/dbraw/zinc/99/43/89/582994389.db2.gz RNNBKHNSRYRNED-MRVPVSSYSA-N 0 1 224.264 -0.435 10 0 BBAEMN Cc1cc(N)nc(N2CCO[C@H](CO)C2)n1 ZINC000892848040 582994689 /nfs/dbraw/zinc/99/46/89/582994689.db2.gz RNNBKHNSRYRNED-QMMMGPOBSA-N 0 1 224.264 -0.435 10 0 BBAEMN O=C(N[C@@H]1C[C@H]1CO)C1CN([C@H]2CCOC2)C1 ZINC000897639815 584034888 /nfs/dbraw/zinc/03/48/88/584034888.db2.gz HMCOXBSKXNQRML-INTQDDNPSA-N 0 1 240.303 -0.796 10 0 BBAEMN O=C(N[C@@H]1C[C@H]1CO)C1CN([C@@H]2CCOC2)C1 ZINC000897639816 584034805 /nfs/dbraw/zinc/03/48/05/584034805.db2.gz HMCOXBSKXNQRML-JMJZKYOTSA-N 0 1 240.303 -0.796 10 0 BBAEMN C[C@@H](NC(N)=O)C(=O)N1CC(N2CCCC2)C1 ZINC000898616489 584145894 /nfs/dbraw/zinc/14/58/94/584145894.db2.gz LDPBVWLNLVZLRH-MRVPVSSYSA-N 0 1 240.307 -0.650 10 0 BBAEMN C[C@H](C(=O)N1CCC[C@@H]1c1nnn[n-]1)[NH+](C)C ZINC000900387834 584306037 /nfs/dbraw/zinc/30/60/37/584306037.db2.gz AYPOWBOQMWGWFN-HTQZYQBOSA-N 0 1 238.295 -0.187 10 0 BBAEMN C[C@H](C(=O)N1CCC[C@H]1c1nnn[n-]1)[NH+](C)C ZINC000900387835 584305722 /nfs/dbraw/zinc/30/57/22/584305722.db2.gz AYPOWBOQMWGWFN-SFYZADRCSA-N 0 1 238.295 -0.187 10 0 BBAEMN C[C@@H](C(=O)N1CCC[C@@H]1c1nnn[n-]1)[NH+](C)C ZINC000900389011 584300203 /nfs/dbraw/zinc/30/02/03/584300203.db2.gz AYPOWBOQMWGWFN-JGVFFNPUSA-N 0 1 238.295 -0.187 10 0 BBAEMN C[C@@H](C(=O)N1CCC[C@H]1c1nnn[n-]1)[NH+](C)C ZINC000900389012 584300630 /nfs/dbraw/zinc/30/06/30/584300630.db2.gz AYPOWBOQMWGWFN-YUMQZZPRSA-N 0 1 238.295 -0.187 10 0 BBAEMN NC(=O)CCC(=O)N1CCN2CCCC[C@H]2C1 ZINC000906438215 638161118 /nfs/dbraw/zinc/16/11/18/638161118.db2.gz ZELIMNIEOOVDCK-JTQLQIEISA-N 0 1 239.319 -0.051 10 0 BBAEMN NC(=O)CCC(=O)N1CCN2CCCC[C@@H]2C1 ZINC000906438216 638161492 /nfs/dbraw/zinc/16/14/92/638161492.db2.gz ZELIMNIEOOVDCK-SNVBAGLBSA-N 0 1 239.319 -0.051 10 0 BBAEMN CN(C)CC(=O)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909163637 639166924 /nfs/dbraw/zinc/16/69/24/639166924.db2.gz QEDAEOFPSXYOCO-FXPVBKGRSA-N 0 1 238.291 -0.765 10 0 BBAEMN CN(C)CC(=O)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1 ZINC000909163640 639166906 /nfs/dbraw/zinc/16/69/06/639166906.db2.gz QEDAEOFPSXYOCO-KKZNHRDASA-N 0 1 238.291 -0.765 10 0 BBAEMN CN(C)CC(=O)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1 ZINC000909163642 639166272 /nfs/dbraw/zinc/16/62/72/639166272.db2.gz QEDAEOFPSXYOCO-WCABBAIRSA-N 0 1 238.291 -0.765 10 0 BBAEMN CN1CCCC[C@H]1C(=O)N1CCOC[C@H]1CO ZINC000912422490 640067327 /nfs/dbraw/zinc/06/73/27/640067327.db2.gz VHBMOGOHIFCKBY-MNOVXSKESA-N 0 1 242.319 -0.310 10 0 BBAEMN CN1CCCC[C@H]1C(=O)N1CCOC[C@@H]1CO ZINC000912422492 640066809 /nfs/dbraw/zinc/06/68/09/640066809.db2.gz VHBMOGOHIFCKBY-QWRGUYRKSA-N 0 1 242.319 -0.310 10 0 BBAEMN C[C@@H]1CN(C)C[C@H](C(=O)Nc2c[nH]nn2)O1 ZINC000935595655 632847790 /nfs/dbraw/zinc/84/77/90/632847790.db2.gz OEQVZWRFICUSMY-RNFRBKRXSA-N 0 1 225.252 -0.538 10 0 BBAEMN O=[S@]([O-])c1ccc(-n2cncn2)n[nH+]1 ZINC000950757355 712726338 /nfs/dbraw/zinc/72/63/38/712726338.db2.gz WRJBWGIEIPVAKY-UHFFFAOYSA-N 0 1 211.206 -0.362 10 0 BBAEMN