smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(CC(=O)N2CC[NH2+]CC2)CC1 ZINC000019426393 173077551 /nfs/dbraw/zinc/07/75/51/173077551.db2.gz PXRIGLBUILCOHB-UHFFFAOYSA-N 2 1 226.324 -1.334 10 0 BAAEMP [NH3+]CCN1CC[NH+](CCN2CCOCC2)CC1 ZINC000020394383 181392442 /nfs/dbraw/zinc/39/24/42/181392442.db2.gz PLUNZEBYQGWOJB-UHFFFAOYSA-N 2 1 242.367 -1.105 10 0 BAAEMP NC(=[NH2+])NCCC[NH2+]CCNC(N)=[NH2+] ZINC000026381321 181189432 /nfs/dbraw/zinc/18/94/32/181189432.db2.gz BCEFFCJERRGAAW-UHFFFAOYSA-N 3 1 201.278 -2.068 10 0 BAAEMP [NH3+]C1CC[NH+](CCN2C(=O)CNC2=O)CC1 ZINC000036754380 181343919 /nfs/dbraw/zinc/34/39/19/181343919.db2.gz AKKVRJZVMSSIAH-UHFFFAOYSA-N 2 1 226.280 -1.039 10 0 BAAEMP C[N@H+]1CCCN(C(=O)[C@@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000036907022 173011205 /nfs/dbraw/zinc/01/12/05/173011205.db2.gz MUNKKDANUMZAEI-UWVGGRQHSA-N 2 1 227.308 -1.127 10 0 BAAEMP C[N@H+]1CCCN(C(=O)[C@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000036907023 173014582 /nfs/dbraw/zinc/01/45/82/173014582.db2.gz MUNKKDANUMZAEI-VHSXEESVSA-N 2 1 227.308 -1.127 10 0 BAAEMP CNC(=O)C[NH+]1CCC(NC(=O)C[NH3+])CC1 ZINC000037020388 173273182 /nfs/dbraw/zinc/27/31/82/173273182.db2.gz VXLLQEOLAIGZKU-UHFFFAOYSA-N 2 1 228.296 -1.728 10 0 BAAEMP CNC(=O)C[N@H+]1CCCN(CC[NH3+])CC1 ZINC000037039684 173274041 /nfs/dbraw/zinc/27/40/41/173274041.db2.gz WGERWAIGABPCMJ-UHFFFAOYSA-N 2 1 214.313 -1.301 10 0 BAAEMP CNC(=O)C[N@@H+]1CCCN(CC[NH3+])CC1 ZINC000037039684 173274040 /nfs/dbraw/zinc/27/40/40/173274040.db2.gz WGERWAIGABPCMJ-UHFFFAOYSA-N 2 1 214.313 -1.301 10 0 BAAEMP NC(=O)C[N@H+]1CCCN(CC[NH3+])CC1 ZINC000037039697 181391761 /nfs/dbraw/zinc/39/17/61/181391761.db2.gz XKKJFYLBKURAQX-UHFFFAOYSA-N 2 1 200.286 -1.562 10 0 BAAEMP NC(=O)C[N@@H+]1CCCN(CC[NH3+])CC1 ZINC000037039697 181391759 /nfs/dbraw/zinc/39/17/59/181391759.db2.gz XKKJFYLBKURAQX-UHFFFAOYSA-N 2 1 200.286 -1.562 10 0 BAAEMP NC(=O)NC(=O)C[N@H+]1CCCN(CC[NH3+])CC1 ZINC000037039702 181391564 /nfs/dbraw/zinc/39/15/64/181391564.db2.gz SEXWXHZESJTISB-UHFFFAOYSA-N 2 1 243.311 -1.852 10 0 BAAEMP NC(=O)NC(=O)C[N@@H+]1CCCN(CC[NH3+])CC1 ZINC000037039702 181391563 /nfs/dbraw/zinc/39/15/63/181391563.db2.gz SEXWXHZESJTISB-UHFFFAOYSA-N 2 1 243.311 -1.852 10 0 BAAEMP NC(=O)C[NH+]1CCC(NC(=O)C[NH3+])CC1 ZINC000037042267 181349391 /nfs/dbraw/zinc/34/93/91/181349391.db2.gz WVINZOLBBHASOS-UHFFFAOYSA-N 2 1 214.269 -1.989 10 0 BAAEMP C[N@H+]1CCCN(C(=O)C(=O)NCC[NH3+])CC1 ZINC000037243836 173009905 /nfs/dbraw/zinc/00/99/05/173009905.db2.gz VYPWBDVEYBCPQE-UHFFFAOYSA-N 2 1 228.296 -1.775 10 0 BAAEMP CNC(=O)C[N@@H+](C)CCC(=O)N(C)CCC[NH3+] ZINC000037270071 173266802 /nfs/dbraw/zinc/26/68/02/173266802.db2.gz JNOJSQJYGMFGQX-UHFFFAOYSA-N 2 1 244.339 -1.139 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N1CC[NH2+]CC1 ZINC000037482114 181241196 /nfs/dbraw/zinc/24/11/96/181241196.db2.gz LOPNPBWRPQMUGI-ZCFIWIBFSA-N 2 1 200.242 -2.379 10 0 BAAEMP NC(=O)C[C@H]([NH3+])C(=O)N1CC[NH2+]CC1 ZINC000037482115 181243967 /nfs/dbraw/zinc/24/39/67/181243967.db2.gz LOPNPBWRPQMUGI-LURJTMIESA-N 2 1 200.242 -2.379 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N1CCC[NH2+]CC1 ZINC000037482150 181241735 /nfs/dbraw/zinc/24/17/35/181241735.db2.gz JEPWSVSRSKMWQF-SSDOTTSWSA-N 2 1 214.269 -1.989 10 0 BAAEMP NC(=O)C[C@H]([NH3+])C(=O)N1CCC[NH2+]CC1 ZINC000037482151 181244121 /nfs/dbraw/zinc/24/41/21/181244121.db2.gz JEPWSVSRSKMWQF-ZETCQYMHSA-N 2 1 214.269 -1.989 10 0 BAAEMP C[N@H+]1CC[C@H](C[NH2+]CC(=O)NC(N)=O)C1 ZINC000037485092 173147209 /nfs/dbraw/zinc/14/72/09/173147209.db2.gz XQLQFRCPMXHIRP-SSDOTTSWSA-N 2 1 214.269 -1.277 10 0 BAAEMP C[N@@H+]1CC[C@H](C[NH2+]CC(=O)NC(N)=O)C1 ZINC000037485092 173147207 /nfs/dbraw/zinc/14/72/07/173147207.db2.gz XQLQFRCPMXHIRP-SSDOTTSWSA-N 2 1 214.269 -1.277 10 0 BAAEMP C[N@H+]1CC[C@@H](C[NH2+]CC(=O)NC(N)=O)C1 ZINC000037485093 173115557 /nfs/dbraw/zinc/11/55/57/173115557.db2.gz XQLQFRCPMXHIRP-ZETCQYMHSA-N 2 1 214.269 -1.277 10 0 BAAEMP C[N@@H+]1CC[C@@H](C[NH2+]CC(=O)NC(N)=O)C1 ZINC000037485093 173115554 /nfs/dbraw/zinc/11/55/54/173115554.db2.gz XQLQFRCPMXHIRP-ZETCQYMHSA-N 2 1 214.269 -1.277 10 0 BAAEMP C[C@@H]([NH3+])CC(=O)NC1CC[NH+](CC(N)=O)CC1 ZINC000037608546 175802674 /nfs/dbraw/zinc/80/26/74/175802674.db2.gz BJOGWUOUZRPGOD-MRVPVSSYSA-N 2 1 242.323 -1.210 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N[C@@H]1C[NH+]2CCC1CC2 ZINC000037623156 181241315 /nfs/dbraw/zinc/24/13/15/181241315.db2.gz MPRRBNVDIQTJPO-RKDXNWHRSA-N 2 1 240.307 -1.601 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N[C@H]1C[NH+]2CCC1CC2 ZINC000037623157 181242125 /nfs/dbraw/zinc/24/21/25/181242125.db2.gz MPRRBNVDIQTJPO-BDAKNGLRSA-N 2 1 240.307 -1.601 10 0 BAAEMP NC(=O)C[C@H]([NH3+])C(=O)N[C@@H]1C[NH+]2CCC1CC2 ZINC000037623158 181245179 /nfs/dbraw/zinc/24/51/79/181245179.db2.gz MPRRBNVDIQTJPO-DTWKUNHWSA-N 2 1 240.307 -1.601 10 0 BAAEMP NC(=O)C[C@H]([NH3+])C(=O)N[C@H]1C[NH+]2CCC1CC2 ZINC000037623159 181245053 /nfs/dbraw/zinc/24/50/53/181245053.db2.gz MPRRBNVDIQTJPO-IUCAKERBSA-N 2 1 240.307 -1.601 10 0 BAAEMP [NH3+]CC(=O)NCC(=O)N[C@@H]1CC[N@H+]2CCC[C@H]12 ZINC000037626687 181352685 /nfs/dbraw/zinc/35/26/85/181352685.db2.gz HPENHUXSYPRPJN-RKDXNWHRSA-N 2 1 240.307 -1.586 10 0 BAAEMP [NH3+]CC(=O)NCC(=O)N[C@@H]1CC[N@H+]2CCC[C@@H]12 ZINC000037626688 181352694 /nfs/dbraw/zinc/35/26/94/181352694.db2.gz HPENHUXSYPRPJN-BDAKNGLRSA-N 2 1 240.307 -1.586 10 0 BAAEMP [NH3+]CC(=O)NCC(=O)N[C@H]1CC[N@H+]2CCC[C@H]12 ZINC000037626689 181351656 /nfs/dbraw/zinc/35/16/56/181351656.db2.gz HPENHUXSYPRPJN-DTWKUNHWSA-N 2 1 240.307 -1.586 10 0 BAAEMP [NH3+]CC(=O)NCC(=O)N[C@H]1CC[N@H+]2CCC[C@@H]12 ZINC000037626690 181351293 /nfs/dbraw/zinc/35/12/93/181351293.db2.gz HPENHUXSYPRPJN-IUCAKERBSA-N 2 1 240.307 -1.586 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N[C@@H]1CC[N@H+]2CCC[C@@H]12 ZINC000037626692 181241810 /nfs/dbraw/zinc/24/18/10/181241810.db2.gz NEOPTHIERAJXMS-HLTSFMKQSA-N 2 1 240.307 -1.458 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N[C@@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000037626692 181241808 /nfs/dbraw/zinc/24/18/08/181241808.db2.gz NEOPTHIERAJXMS-HLTSFMKQSA-N 2 1 240.307 -1.458 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N[C@H]1CC[N@H+]2CCC[C@@H]12 ZINC000037626694 181242038 /nfs/dbraw/zinc/24/20/38/181242038.db2.gz NEOPTHIERAJXMS-VGMNWLOBSA-N 2 1 240.307 -1.458 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N[C@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000037626694 181242037 /nfs/dbraw/zinc/24/20/37/181242037.db2.gz NEOPTHIERAJXMS-VGMNWLOBSA-N 2 1 240.307 -1.458 10 0 BAAEMP CC[N@H+]1CC[C@H](CNC(=O)CNC(=O)C[NH3+])C1 ZINC000037643515 170015065 /nfs/dbraw/zinc/01/50/65/170015065.db2.gz MKRHTHFLJBQVQH-SECBINFHSA-N 2 1 242.323 -1.481 10 0 BAAEMP C[N@H+]1CC[C@H](C(=O)NCCN2CC[NH2+]CC2)C1 ZINC000037758715 173141066 /nfs/dbraw/zinc/14/10/66/173141066.db2.gz YCRDOAYTBFZBCH-NSHDSACASA-N 2 1 240.351 -1.041 10 0 BAAEMP C[N@H+]1CC[C@@H](C(=O)NCCN2CC[NH2+]CC2)C1 ZINC000037758716 173110569 /nfs/dbraw/zinc/11/05/69/173110569.db2.gz YCRDOAYTBFZBCH-LLVKDONJSA-N 2 1 240.351 -1.041 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000037812661 181241081 /nfs/dbraw/zinc/24/10/81/181241081.db2.gz ZKAGNHNQJGCJES-RKDXNWHRSA-N 2 1 240.307 -1.504 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000037812661 181241079 /nfs/dbraw/zinc/24/10/79/181241079.db2.gz ZKAGNHNQJGCJES-RKDXNWHRSA-N 2 1 240.307 -1.504 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000037812662 181242056 /nfs/dbraw/zinc/24/20/56/181242056.db2.gz ZKAGNHNQJGCJES-DTWKUNHWSA-N 2 1 240.307 -1.504 10 0 BAAEMP NC(=O)C[C@@H]([NH3+])C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000037812662 181242054 /nfs/dbraw/zinc/24/20/54/181242054.db2.gz ZKAGNHNQJGCJES-DTWKUNHWSA-N 2 1 240.307 -1.504 10 0 BAAEMP [NH3+]CC(=O)NCC(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000037812681 181350217 /nfs/dbraw/zinc/35/02/17/181350217.db2.gz FWJAJMMSXKOVED-SECBINFHSA-N 2 1 240.307 -1.632 10 0 BAAEMP [NH3+]CC(=O)NCC(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000037812682 181349358 /nfs/dbraw/zinc/34/93/58/181349358.db2.gz FWJAJMMSXKOVED-VIFPVBQESA-N 2 1 240.307 -1.632 10 0 BAAEMP COC(=O)CC[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031528 358103356 /nfs/dbraw/zinc/10/33/56/358103356.db2.gz KQDDNTWYXMPZPG-UHFFFAOYSA-N 2 1 243.307 -1.087 10 0 BAAEMP COC(=O)CC[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031528 358103354 /nfs/dbraw/zinc/10/33/54/358103354.db2.gz KQDDNTWYXMPZPG-UHFFFAOYSA-N 2 1 243.307 -1.087 10 0 BAAEMP C[NH+]1CCN(C[C@H](O)CN2CC[NH2+]CC2)CC1 ZINC000040174754 173085248 /nfs/dbraw/zinc/08/52/48/173085248.db2.gz ZIFIWBGBDQHPHC-GFCCVEGCSA-N 2 1 242.367 -1.500 10 0 BAAEMP C[NH+]1CCN(C[C@@H](O)CN2CC[NH2+]CC2)CC1 ZINC000040174756 173084187 /nfs/dbraw/zinc/08/41/87/173084187.db2.gz ZIFIWBGBDQHPHC-LBPRGKRZSA-N 2 1 242.367 -1.500 10 0 BAAEMP CC[N@H+]1CCC[C@H](NC(=O)CNC(=O)C[NH3+])C1 ZINC000040503511 352598440 /nfs/dbraw/zinc/59/84/40/352598440.db2.gz YYEBXJNUIIWKRX-VIFPVBQESA-N 2 1 242.323 -1.338 10 0 BAAEMP CC[N@H+]1CCC[C@@H](NC(=O)CNC(=O)C[NH3+])C1 ZINC000040503513 352598370 /nfs/dbraw/zinc/59/83/70/352598370.db2.gz YYEBXJNUIIWKRX-SECBINFHSA-N 2 1 242.323 -1.338 10 0 BAAEMP CC[N@H+]1CCC[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000040503515 635415161 /nfs/dbraw/zinc/41/51/61/635415161.db2.gz XYRZIMBLHKHYBD-DTWKUNHWSA-N 2 1 242.323 -1.210 10 0 BAAEMP CC[N@@H+]1CCC[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000040503515 635415153 /nfs/dbraw/zinc/41/51/53/635415153.db2.gz XYRZIMBLHKHYBD-DTWKUNHWSA-N 2 1 242.323 -1.210 10 0 BAAEMP CC[N@H+]1CCC[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000040503516 633816527 /nfs/dbraw/zinc/81/65/27/633816527.db2.gz XYRZIMBLHKHYBD-RKDXNWHRSA-N 2 1 242.323 -1.210 10 0 BAAEMP CC[N@@H+]1CCC[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000040503516 633816520 /nfs/dbraw/zinc/81/65/20/633816520.db2.gz XYRZIMBLHKHYBD-RKDXNWHRSA-N 2 1 242.323 -1.210 10 0 BAAEMP C[NH+]1CCN(CC(=O)NCC[NH3+])CC1 ZINC000040605508 173079175 /nfs/dbraw/zinc/07/91/75/173079175.db2.gz IOZHPLALLXMKDG-UHFFFAOYSA-N 2 1 200.286 -1.691 10 0 BAAEMP [NH3+]CCNC(=O)C[NH+]1CCC(O)CC1 ZINC000040605521 181393961 /nfs/dbraw/zinc/39/39/61/181393961.db2.gz WXCMNOKZJKYKCC-UHFFFAOYSA-N 2 1 201.270 -1.482 10 0 BAAEMP C[N@H+]1CCCN(CC(=O)NCC[NH3+])CC1 ZINC000040605552 173015271 /nfs/dbraw/zinc/01/52/71/173015271.db2.gz BGNZXBAIPGDKKV-UHFFFAOYSA-N 2 1 214.313 -1.301 10 0 BAAEMP [NH3+]CCNC(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000040605621 181394755 /nfs/dbraw/zinc/39/47/55/181394755.db2.gz DZOAKGJDVMSPQO-QMMMGPOBSA-N 2 1 201.270 -1.482 10 0 BAAEMP [NH3+]CCNC(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000040605621 181394753 /nfs/dbraw/zinc/39/47/53/181394753.db2.gz DZOAKGJDVMSPQO-QMMMGPOBSA-N 2 1 201.270 -1.482 10 0 BAAEMP [NH3+]CCNC(=O)C[N@H+]1CCC[C@@H](O)C1 ZINC000040605622 181394301 /nfs/dbraw/zinc/39/43/01/181394301.db2.gz DZOAKGJDVMSPQO-MRVPVSSYSA-N 2 1 201.270 -1.482 10 0 BAAEMP [NH3+]CCNC(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000040605622 181394299 /nfs/dbraw/zinc/39/42/99/181394299.db2.gz DZOAKGJDVMSPQO-MRVPVSSYSA-N 2 1 201.270 -1.482 10 0 BAAEMP C[N@@H+]1CCC[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000040673643 173046105 /nfs/dbraw/zinc/04/61/05/173046105.db2.gz PVCDVRSGRGPBLG-JGVFFNPUSA-N 2 1 228.296 -1.601 10 0 BAAEMP C[N@H+]1CCC[C@H](NC(=O)[C@H](N)CC(N)=O)C1 ZINC000040673643 173046103 /nfs/dbraw/zinc/04/61/03/173046103.db2.gz PVCDVRSGRGPBLG-JGVFFNPUSA-N 2 1 228.296 -1.601 10 0 BAAEMP C[N@@H+]1CCC[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000040673644 173020616 /nfs/dbraw/zinc/02/06/16/173020616.db2.gz PVCDVRSGRGPBLG-HTQZYQBOSA-N 2 1 228.296 -1.601 10 0 BAAEMP C[N@H+]1CCC[C@@H](NC(=O)[C@H](N)CC(N)=O)C1 ZINC000040673644 173020615 /nfs/dbraw/zinc/02/06/15/173020615.db2.gz PVCDVRSGRGPBLG-HTQZYQBOSA-N 2 1 228.296 -1.601 10 0 BAAEMP C[N@H+]1CCC[C@H](NC(=O)C(=O)NCC[NH3+])C1 ZINC000040715730 173045059 /nfs/dbraw/zinc/04/50/59/173045059.db2.gz BRLIZEWJVDJVMC-QMMMGPOBSA-N 2 1 228.296 -1.728 10 0 BAAEMP C[N@H+]1CCC[C@@H](NC(=O)C(=O)NCC[NH3+])C1 ZINC000040715731 173021632 /nfs/dbraw/zinc/02/16/32/173021632.db2.gz BRLIZEWJVDJVMC-MRVPVSSYSA-N 2 1 228.296 -1.728 10 0 BAAEMP C[N@H+]1CCC[C@H](NS(=O)(=O)CC[NH3+])C1 ZINC000040716070 173046284 /nfs/dbraw/zinc/04/62/84/173046284.db2.gz TXYWBHAKQFWVIL-QMMMGPOBSA-N 2 1 221.326 -1.041 10 0 BAAEMP C[N@@H+]1CCC[C@H](NS(=O)(=O)CC[NH3+])C1 ZINC000040716070 173046281 /nfs/dbraw/zinc/04/62/81/173046281.db2.gz TXYWBHAKQFWVIL-QMMMGPOBSA-N 2 1 221.326 -1.041 10 0 BAAEMP C[N@H+]1CCC[C@@H](NS(=O)(=O)CC[NH3+])C1 ZINC000040716071 173021467 /nfs/dbraw/zinc/02/14/67/173021467.db2.gz TXYWBHAKQFWVIL-MRVPVSSYSA-N 2 1 221.326 -1.041 10 0 BAAEMP C[N@@H+]1CCC[C@@H](NS(=O)(=O)CC[NH3+])C1 ZINC000040716071 173021465 /nfs/dbraw/zinc/02/14/65/173021465.db2.gz TXYWBHAKQFWVIL-MRVPVSSYSA-N 2 1 221.326 -1.041 10 0 BAAEMP NC(=[NH2+])NCCC[N@H+]1C[C@H](O)[C@H](O)[C@H]1CO ZINC000040979548 181190143 /nfs/dbraw/zinc/19/01/43/181190143.db2.gz SRVFEOTUDNUOFZ-GJMOJQLCSA-N 2 1 232.284 -2.742 10 0 BAAEMP CN(CC[NH3+])CC(=O)N1CC[NH+](C)CC1 ZINC000041055632 173067946 /nfs/dbraw/zinc/06/79/46/173067946.db2.gz ONDLYSSYILRRRK-UHFFFAOYSA-N 2 1 214.313 -1.349 10 0 BAAEMP CCCN(CC[NH+](C)C)C(=O)[C@H]([NH3+])CC(N)=O ZINC000041680319 410933554 /nfs/dbraw/zinc/93/35/54/410933554.db2.gz IDIVHDZFOQCUHU-SECBINFHSA-N 2 1 244.339 -1.011 10 0 BAAEMP CCCN(CC[NH+](C)C)C(=O)[C@@H]([NH3+])CC(N)=O ZINC000041680320 410934510 /nfs/dbraw/zinc/93/45/10/410934510.db2.gz IDIVHDZFOQCUHU-VIFPVBQESA-N 2 1 244.339 -1.011 10 0 BAAEMP C[C@@H]1CC[C@H](C(N)=O)C[N@H+]1CC(=O)NCC[NH3+] ZINC000042428278 176222293 /nfs/dbraw/zinc/22/22/93/176222293.db2.gz BJUISMDWOBDBLX-BDAKNGLRSA-N 2 1 242.323 -1.353 10 0 BAAEMP C[C@H]1CC[C@H](C(N)=O)C[N@H+]1CC(=O)NCC[NH3+] ZINC000042428279 177198458 /nfs/dbraw/zinc/19/84/58/177198458.db2.gz BJUISMDWOBDBLX-IUCAKERBSA-N 2 1 242.323 -1.353 10 0 BAAEMP C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1CC(=O)NCC[NH3+] ZINC000042428280 176196773 /nfs/dbraw/zinc/19/67/73/176196773.db2.gz BJUISMDWOBDBLX-RKDXNWHRSA-N 2 1 242.323 -1.353 10 0 BAAEMP NC(=O)CC1CC[NH+](CC(=O)NCC[NH3+])CC1 ZINC000042428439 181394428 /nfs/dbraw/zinc/39/44/28/181394428.db2.gz 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ZINC000042549545 173123829 /nfs/dbraw/zinc/12/38/29/173123829.db2.gz NNEIBUFNIDBUCW-SECBINFHSA-N 2 1 248.352 -1.570 10 0 BAAEMP C[N@H+]1CC[C@@H](NC(=O)[C@@H]2C[NH2+]CCO2)C1 ZINC000043801372 173121983 /nfs/dbraw/zinc/12/19/83/173121983.db2.gz RUSNFTPIDIHLPR-BDAKNGLRSA-N 2 1 213.281 -1.205 10 0 BAAEMP [NH3+]CC1CC[NH+]([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000044514542 181365363 /nfs/dbraw/zinc/36/53/63/181365363.db2.gz KPAXKHZFFYZDOC-ZJUUUORDSA-N 2 1 248.348 -1.185 10 0 BAAEMP [NH3+]CC1CC[NH+]([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000044514544 181364895 /nfs/dbraw/zinc/36/48/95/181364895.db2.gz KPAXKHZFFYZDOC-UWVGGRQHSA-N 2 1 248.348 -1.185 10 0 BAAEMP [NH3+]CC1CC[NH+]([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000044514546 181364745 /nfs/dbraw/zinc/36/47/45/181364745.db2.gz KPAXKHZFFYZDOC-NXEZZACHSA-N 2 1 248.348 -1.185 10 0 BAAEMP [NH3+]CC1CC[NH+]([C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000044514548 181365447 /nfs/dbraw/zinc/36/54/47/181365447.db2.gz KPAXKHZFFYZDOC-VHSXEESVSA-N 2 1 248.348 -1.185 10 0 BAAEMP 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C[N@H+]1CC[C@](C(N)=O)(N2CC[NH2+]CC2)C1 ZINC000061991049 173162964 /nfs/dbraw/zinc/16/29/64/173162964.db2.gz CBPJWHCHJBUMJH-JTQLQIEISA-N 2 1 212.297 -1.549 10 0 BAAEMP C[N@H+]1CCCN(CC[C@H]([NH3+])C(N)=O)CC1 ZINC000062444200 173013301 /nfs/dbraw/zinc/01/33/01/173013301.db2.gz SOGHYZCJIAHXCQ-VIFPVBQESA-N 2 1 214.313 -1.173 10 0 BAAEMP O=C(N[C@@H]1CC[N@H+]2CCC[C@H]12)[C@@H]1C[NH2+]CCN1 ZINC000062813156 182302674 /nfs/dbraw/zinc/30/26/74/182302674.db2.gz JJBBVMCCBVUONH-OUAUKWLOSA-N 2 1 238.335 -1.099 10 0 BAAEMP O=C(N[C@@H]1CC[N@H+]2CCC[C@@H]12)[C@@H]1C[NH2+]CCN1 ZINC000062813157 182303214 /nfs/dbraw/zinc/30/32/14/182303214.db2.gz JJBBVMCCBVUONH-VWYCJHECSA-N 2 1 238.335 -1.099 10 0 BAAEMP O=C(N[C@H]1CC[N@H+]2CCC[C@@H]12)[C@@H]1C[NH2+]CCN1 ZINC000062813159 182335561 /nfs/dbraw/zinc/33/55/61/182335561.db2.gz JJBBVMCCBVUONH-DCAQKATOSA-N 2 1 238.335 -1.099 10 0 BAAEMP COCC[N@@H+](C)CCNC(=O)[C@@H]1C[NH2+]CCN1 ZINC000062813584 174277253 /nfs/dbraw/zinc/27/72/53/174277253.db2.gz 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200.286 -1.140 10 0 BAAEMP CC[N@@H+]1CCC[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C1 ZINC000217921273 134250875 /nfs/dbraw/zinc/25/08/75/134250875.db2.gz XYRZIMBLHKHYBD-IUCAKERBSA-N 2 1 242.323 -1.210 10 0 BAAEMP CC[N@H+]1CCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C1 ZINC000217921273 134250874 /nfs/dbraw/zinc/25/08/74/134250874.db2.gz XYRZIMBLHKHYBD-IUCAKERBSA-N 2 1 242.323 -1.210 10 0 BAAEMP CC[N@H+]1CCC[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C1 ZINC000217921355 535534787 /nfs/dbraw/zinc/53/47/87/535534787.db2.gz XYRZIMBLHKHYBD-BDAKNGLRSA-N 2 1 242.323 -1.210 10 0 BAAEMP CC[N@@H+]1CCC[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C1 ZINC000217921355 535534785 /nfs/dbraw/zinc/53/47/85/535534785.db2.gz XYRZIMBLHKHYBD-BDAKNGLRSA-N 2 1 242.323 -1.210 10 0 BAAEMP CN1CC[N@@H+](C)C[C@@H]1CNC(=O)C[NH3+] ZINC000225353425 370400828 /nfs/dbraw/zinc/40/08/28/370400828.db2.gz OVYNOCIZICEEFO-QMMMGPOBSA-N 2 1 200.286 -1.693 10 0 BAAEMP NC(=O)[C@H]([NH3+])CN1CC[N@H+]2CCC[C@@H]2C1 ZINC000227478966 371871266 /nfs/dbraw/zinc/87/12/66/371871266.db2.gz HAKQQKLHYZXMPY-RKDXNWHRSA-N 2 1 212.297 -1.421 10 0 BAAEMP NC(=O)[C@H]([NH3+])CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000227478966 371871259 /nfs/dbraw/zinc/87/12/59/371871259.db2.gz HAKQQKLHYZXMPY-RKDXNWHRSA-N 2 1 212.297 -1.421 10 0 BAAEMP CN1CC[N@@H+](C)C[C@@H]1CNC(=O)C1C[NH2+]C1 ZINC000227672061 173074475 /nfs/dbraw/zinc/07/44/75/173074475.db2.gz HEEJCERVZULHIY-JTQLQIEISA-N 2 1 226.324 -1.432 10 0 BAAEMP CC[N@@H+](CCNC(=O)[C@@H]([NH3+])CC(N)=O)C1CC1 ZINC000227811501 640849629 /nfs/dbraw/zinc/84/96/29/640849629.db2.gz BSCNHLNQVVHAPW-VIFPVBQESA-N 2 1 242.323 -1.210 10 0 BAAEMP CC[N@H+](CCNC(=O)[C@@H]([NH3+])CC(N)=O)C1CC1 ZINC000227811501 640849625 /nfs/dbraw/zinc/84/96/25/640849625.db2.gz BSCNHLNQVVHAPW-VIFPVBQESA-N 2 1 242.323 -1.210 10 0 BAAEMP CC[N@@H+](CCNC(=O)[C@H]([NH3+])CC(N)=O)C1CC1 ZINC000227811508 640849395 /nfs/dbraw/zinc/84/93/95/640849395.db2.gz BSCNHLNQVVHAPW-SECBINFHSA-N 2 1 242.323 -1.210 10 0 BAAEMP 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QTEYYFOKDLCGQG-QMMMGPOBSA-N 2 1 201.270 -1.300 10 0 BAAEMP C[NH2+][C@H](C)CNC(=O)[C@H]1COCC[NH2+]1 ZINC000261528934 536399957 /nfs/dbraw/zinc/39/99/57/536399957.db2.gz XCMACTCONRYLOZ-HTQZYQBOSA-N 2 1 201.270 -1.301 10 0 BAAEMP C[NH2+][C@@H](C)CNC(=O)[C@H]1COCC[NH2+]1 ZINC000261528935 135154694 /nfs/dbraw/zinc/15/46/94/135154694.db2.gz XCMACTCONRYLOZ-JGVFFNPUSA-N 2 1 201.270 -1.301 10 0 BAAEMP C[NH2+][C@H](C)CNC(=O)[C@@H]1COCC[NH2+]1 ZINC000261528936 536398817 /nfs/dbraw/zinc/39/88/17/536398817.db2.gz XCMACTCONRYLOZ-SFYZADRCSA-N 2 1 201.270 -1.301 10 0 BAAEMP C[NH2+][C@@H](C)CNC(=O)[C@@H]1COCC[NH2+]1 ZINC000261528937 135155040 /nfs/dbraw/zinc/15/50/40/135155040.db2.gz XCMACTCONRYLOZ-YUMQZZPRSA-N 2 1 201.270 -1.301 10 0 BAAEMP CC(C)([NH3+])CNC(=O)[C@H]1COCC[NH2+]1 ZINC000261531793 535206746 /nfs/dbraw/zinc/20/67/46/535206746.db2.gz HWGZYISWOOFCJK-SSDOTTSWSA-N 2 1 201.270 -1.172 10 0 BAAEMP CC(C)([NH3+])CNC(=O)[C@@H]1COCC[NH2+]1 ZINC000261531794 535206715 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ZINC000261570745 135212953 /nfs/dbraw/zinc/21/29/53/135212953.db2.gz HEUVMGSMLYNMFG-QMMMGPOBSA-N 2 1 213.281 -1.028 10 0 BAAEMP C[C@@H]1[C@H]([NH3+])CCN1C(=O)[C@@H]1COCC[NH2+]1 ZINC000261576897 135218234 /nfs/dbraw/zinc/21/82/34/135218234.db2.gz KQYXRCGTRZYWRN-HLTSFMKQSA-N 2 1 213.281 -1.077 10 0 BAAEMP C[C@@H]1[C@@H]([NH3+])CCN1C(=O)[C@H]1COCC[NH2+]1 ZINC000261576899 135218269 /nfs/dbraw/zinc/21/82/69/135218269.db2.gz KQYXRCGTRZYWRN-HRDYMLBCSA-N 2 1 213.281 -1.077 10 0 BAAEMP C[C@@H]1[C@H]([NH3+])CCN1C(=O)[C@H]1COCC[NH2+]1 ZINC000261576901 135218437 /nfs/dbraw/zinc/21/84/37/135218437.db2.gz KQYXRCGTRZYWRN-IWSPIJDZSA-N 2 1 213.281 -1.077 10 0 BAAEMP C[C@@H]1[C@@H]([NH3+])CCN1C(=O)[C@@H]1COCC[NH2+]1 ZINC000261576902 135218447 /nfs/dbraw/zinc/21/84/47/135218447.db2.gz KQYXRCGTRZYWRN-VGMNWLOBSA-N 2 1 213.281 -1.077 10 0 BAAEMP [NH3+][C@H](CNC(=O)[C@@H]1COCC[NH2+]1)C1CC1 ZINC000261583891 135224980 /nfs/dbraw/zinc/22/49/80/135224980.db2.gz PIZWDZYDEDOYHW-BDAKNGLRSA-N 2 1 213.281 -1.172 10 0 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488105613 /nfs/dbraw/zinc/10/56/13/488105613.db2.gz AUVGBBVQONGATJ-BDAKNGLRSA-N 2 1 242.323 -1.210 10 0 BAAEMP CCC[N@H+]1CC[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000389691636 488105940 /nfs/dbraw/zinc/10/59/40/488105940.db2.gz AUVGBBVQONGATJ-DTWKUNHWSA-N 2 1 242.323 -1.210 10 0 BAAEMP CCC[N@@H+]1CC[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000389691636 488105935 /nfs/dbraw/zinc/10/59/35/488105935.db2.gz AUVGBBVQONGATJ-DTWKUNHWSA-N 2 1 242.323 -1.210 10 0 BAAEMP CCC[N@H+]1CC[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C1 ZINC000389691639 488105587 /nfs/dbraw/zinc/10/55/87/488105587.db2.gz AUVGBBVQONGATJ-IUCAKERBSA-N 2 1 242.323 -1.210 10 0 BAAEMP CCC[N@@H+]1CC[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C1 ZINC000389691639 488105583 /nfs/dbraw/zinc/10/55/83/488105583.db2.gz AUVGBBVQONGATJ-IUCAKERBSA-N 2 1 242.323 -1.210 10 0 BAAEMP CCC[N@H+]1CC[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000389691642 488105641 /nfs/dbraw/zinc/10/56/41/488105641.db2.gz AUVGBBVQONGATJ-RKDXNWHRSA-N 2 1 242.323 -1.210 10 0 BAAEMP CCC[N@@H+]1CC[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000389691642 488105637 /nfs/dbraw/zinc/10/56/37/488105637.db2.gz AUVGBBVQONGATJ-RKDXNWHRSA-N 2 1 242.323 -1.210 10 0 BAAEMP NC(=O)NC(=O)C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000390180724 347272316 /nfs/dbraw/zinc/27/23/16/347272316.db2.gz JSHUARKAFRCPEN-BIIVOSGPSA-N 2 1 226.280 -1.150 10 0 BAAEMP NC(=O)NC(=O)C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000390180724 347272314 /nfs/dbraw/zinc/27/23/14/347272314.db2.gz JSHUARKAFRCPEN-BIIVOSGPSA-N 2 1 226.280 -1.150 10 0 BAAEMP NC(=O)NC(=O)C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000390180729 353287140 /nfs/dbraw/zinc/28/71/40/353287140.db2.gz JSHUARKAFRCPEN-FXQIFTODSA-N 2 1 226.280 -1.150 10 0 BAAEMP NC(=O)NC(=O)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000390180729 353287137 /nfs/dbraw/zinc/28/71/37/353287137.db2.gz JSHUARKAFRCPEN-FXQIFTODSA-N 2 1 226.280 -1.150 10 0 BAAEMP NC(=O)NC(=O)C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000390180732 353287363 /nfs/dbraw/zinc/28/73/63/353287363.db2.gz JSHUARKAFRCPEN-RNJXMRFFSA-N 2 1 226.280 -1.150 10 0 BAAEMP NC(=O)NC(=O)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000390180732 353287360 /nfs/dbraw/zinc/28/73/60/353287360.db2.gz JSHUARKAFRCPEN-RNJXMRFFSA-N 2 1 226.280 -1.150 10 0 BAAEMP NC(=O)NC(=O)C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000390180734 353287408 /nfs/dbraw/zinc/28/74/08/353287408.db2.gz JSHUARKAFRCPEN-XLPZGREQSA-N 2 1 226.280 -1.150 10 0 BAAEMP NC(=O)NC(=O)C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000390180734 353287407 /nfs/dbraw/zinc/28/74/07/353287407.db2.gz JSHUARKAFRCPEN-XLPZGREQSA-N 2 1 226.280 -1.150 10 0 BAAEMP COC[C@@H]([NH3+])C(=O)NCC(F)(F)C[NH3+] ZINC000393760489 357296169 /nfs/dbraw/zinc/29/61/69/357296169.db2.gz KGFVWIBRVJBJPF-RXMQYKEDSA-N 2 1 211.212 -1.330 10 0 BAAEMP COC[C@H]([NH3+])C(=O)NCC(F)(F)C[NH3+] ZINC000393760490 357296752 /nfs/dbraw/zinc/29/67/52/357296752.db2.gz KGFVWIBRVJBJPF-YFKPBYRVSA-N 2 1 211.212 -1.330 10 0 BAAEMP CN1CC[NH+](C[C@@H]2OC[C@H]([NH3+])[C@H]2O)CC1 ZINC000514288031 384403802 /nfs/dbraw/zinc/40/38/02/384403802.db2.gz PZUASTRJLCHJAS-LPEHRKFASA-N 2 1 215.297 -1.679 10 0 biogenic,in-vitro BAAEMP CC[N@@H+](C)C[C@H](O)CN1C[C@H](O)C[C@@H]1CO ZINC000572703576 384265621 /nfs/dbraw/zinc/26/56/21/384265621.db2.gz RCMHMRIHNXECMF-MXWKQRLJSA-N 2 1 232.324 -1.274 10 0 BAAEMP CC[N@@H+](C)C[C@H](O)CN1C[C@@H](O)C[C@@H]1CO ZINC000572703577 384265568 /nfs/dbraw/zinc/26/55/68/384265568.db2.gz RCMHMRIHNXECMF-VWYCJHECSA-N 2 1 232.324 -1.274 10 0 BAAEMP CNC(=O)NC(=O)C[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000601325252 347206236 /nfs/dbraw/zinc/20/62/36/347206236.db2.gz BDFYDSVRQJKBIP-JGVFFNPUSA-N 2 1 228.296 -1.031 10 0 BAAEMP CNC(=O)NC(=O)C[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000601325252 347206232 /nfs/dbraw/zinc/20/62/32/347206232.db2.gz BDFYDSVRQJKBIP-JGVFFNPUSA-N 2 1 228.296 -1.031 10 0 BAAEMP CNC(=O)NC(=O)C[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601325253 347206763 /nfs/dbraw/zinc/20/67/63/347206763.db2.gz BDFYDSVRQJKBIP-SFYZADRCSA-N 2 1 228.296 -1.031 10 0 BAAEMP CNC(=O)NC(=O)C[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601325253 347206761 /nfs/dbraw/zinc/20/67/61/347206761.db2.gz BDFYDSVRQJKBIP-SFYZADRCSA-N 2 1 228.296 -1.031 10 0 BAAEMP CNC(=O)NC(=O)C[N@H+]1C[C@H](C)[C@@H](C[NH3+])C1 ZINC000601325254 347206324 /nfs/dbraw/zinc/20/63/24/347206324.db2.gz BDFYDSVRQJKBIP-YUMQZZPRSA-N 2 1 228.296 -1.031 10 0 BAAEMP CNC(=O)NC(=O)C[N@@H+]1C[C@H](C)[C@@H](C[NH3+])C1 ZINC000601325254 347206322 /nfs/dbraw/zinc/20/63/22/347206322.db2.gz BDFYDSVRQJKBIP-YUMQZZPRSA-N 2 1 228.296 -1.031 10 0 BAAEMP NS(=O)(=O)N1CC[NH2+]C[C@H]1CC[NH3+] ZINC000616600345 350779302 /nfs/dbraw/zinc/77/93/02/350779302.db2.gz FLANLYSMEHHQFH-ZCFIWIBFSA-N 2 1 208.287 -2.188 10 0 BAAEMP CS(=O)(=O)N1CC[NH2+]C[C@H]1CC[NH3+] ZINC000616604835 350793408 /nfs/dbraw/zinc/79/34/08/350793408.db2.gz PMUOGBSKAUZYBX-SSDOTTSWSA-N 2 1 207.299 -1.431 10 0 BAAEMP Nc1n[nH]cc1[C@@H]1CN(CC[NH3+])CC[NH2+]1 ZINC000616633577 411287286 /nfs/dbraw/zinc/28/72/86/411287286.db2.gz CNDDKGVOXMESQD-QMMMGPOBSA-N 2 1 210.285 -1.103 10 0 BAAEMP NS(=O)(=O)N1CC[NH2+]C[C@@H]1CC[NH3+] ZINC000616638031 351136288 /nfs/dbraw/zinc/13/62/88/351136288.db2.gz FLANLYSMEHHQFH-LURJTMIESA-N 2 1 208.287 -2.188 10 0 BAAEMP CS(=O)(=O)N1CC[NH2+]C[C@@H]1CC[NH3+] ZINC000616639499 351143874 /nfs/dbraw/zinc/14/38/74/351143874.db2.gz PMUOGBSKAUZYBX-ZETCQYMHSA-N 2 1 207.299 -1.431 10 0 BAAEMP Nc1n[nH]cc1[C@H]1CN(CC[NH3+])CC[NH2+]1 ZINC000616652221 411287779 /nfs/dbraw/zinc/28/77/79/411287779.db2.gz CNDDKGVOXMESQD-MRVPVSSYSA-N 2 1 210.285 -1.103 10 0 BAAEMP COC(=O)[C@]12C[C@@]1(C[NH2+]CCO)C[NH2+]C2 ZINC000675073838 538506385 /nfs/dbraw/zinc/50/63/85/538506385.db2.gz NVWRVWNZJNPTER-NXEZZACHSA-N 2 1 214.265 -1.279 10 0 BAAEMP COC(=O)[C@@]12C[C@]1(C[NH2+]CCO)C[NH2+]C2 ZINC000675073840 538506436 /nfs/dbraw/zinc/50/64/36/538506436.db2.gz NVWRVWNZJNPTER-UWVGGRQHSA-N 2 1 214.265 -1.279 10 0 BAAEMP C[N@@H+](CCO)C[C@H]1OC(=O)CC12C[NH2+]C2 ZINC000675075668 538510020 /nfs/dbraw/zinc/51/00/20/538510020.db2.gz UBKQEWVJWQNOPD-MRVPVSSYSA-N 2 1 214.265 -1.184 10 0 BAAEMP C[N@@H+](CCO)C[C@@H]1OC(=O)CC12C[NH2+]C2 ZINC000675075669 538509922 /nfs/dbraw/zinc/50/99/22/538509922.db2.gz UBKQEWVJWQNOPD-QMMMGPOBSA-N 2 1 214.265 -1.184 10 0 BAAEMP NC(=O)[C@H]1CC[N@H+]1CC1(O)CC[NH2+]CC1 ZINC000757140891 582521335 /nfs/dbraw/zinc/52/13/35/582521335.db2.gz BXCURILFARGYBD-MRVPVSSYSA-N 2 1 213.281 -1.340 10 0 BAAEMP NC(=O)[C@@H]1CC[N@H+]1CC1(O)CC[NH2+]CC1 ZINC000757140896 582521711 /nfs/dbraw/zinc/52/17/11/582521711.db2.gz BXCURILFARGYBD-QMMMGPOBSA-N 2 1 213.281 -1.340 10 0 BAAEMP O=S1(=O)CC[C@@]2(C1)[NH2+]CCC1(C[NH2+]C1)O2 ZINC000757148207 582532020 /nfs/dbraw/zinc/53/20/20/582532020.db2.gz MXQNXMCXAONHSR-SECBINFHSA-N 2 1 232.305 -1.147 10 0 BAAEMP O=S1(=O)CC[C@]2(C1)[NH2+]CCC1(C[NH2+]C1)O2 ZINC000757148239 582532225 /nfs/dbraw/zinc/53/22/25/582532225.db2.gz MXQNXMCXAONHSR-VIFPVBQESA-N 2 1 232.305 -1.147 10 0 BAAEMP NC(=O)[C@@H]1CC[N@H+]1CC[C@@H]1C[NH2+]CCO1 ZINC000757148351 582532897 /nfs/dbraw/zinc/53/28/97/582532897.db2.gz WYGSJIWNUMPINJ-BDAKNGLRSA-N 2 1 213.281 -1.076 10 0 BAAEMP NC(=O)[C@@H]1CC[N@@H+]1CC[C@@H]1C[NH2+]CCO1 ZINC000757148351 582532896 /nfs/dbraw/zinc/53/28/96/582532896.db2.gz WYGSJIWNUMPINJ-BDAKNGLRSA-N 2 1 213.281 -1.076 10 0 BAAEMP NC(=O)[C@H]1CC[N@H+]1CC[C@H]1C[NH2+]CCO1 ZINC000757148353 582533172 /nfs/dbraw/zinc/53/31/72/582533172.db2.gz WYGSJIWNUMPINJ-DTWKUNHWSA-N 2 1 213.281 -1.076 10 0 BAAEMP NC(=O)[C@H]1CC[N@@H+]1CC[C@H]1C[NH2+]CCO1 ZINC000757148353 582533169 /nfs/dbraw/zinc/53/31/69/582533169.db2.gz WYGSJIWNUMPINJ-DTWKUNHWSA-N 2 1 213.281 -1.076 10 0 BAAEMP NC(=O)[C@@H]1CC[N@H+]1CC[C@H]1C[NH2+]CCO1 ZINC000757148355 582533189 /nfs/dbraw/zinc/53/31/89/582533189.db2.gz WYGSJIWNUMPINJ-IUCAKERBSA-N 2 1 213.281 -1.076 10 0 BAAEMP NC(=O)[C@@H]1CC[N@@H+]1CC[C@H]1C[NH2+]CCO1 ZINC000757148355 582533185 /nfs/dbraw/zinc/53/31/85/582533185.db2.gz WYGSJIWNUMPINJ-IUCAKERBSA-N 2 1 213.281 -1.076 10 0 BAAEMP NC(=O)[C@H]1CC[N@H+]1CC[C@@H]1C[NH2+]CCO1 ZINC000757148359 582532632 /nfs/dbraw/zinc/53/26/32/582532632.db2.gz WYGSJIWNUMPINJ-RKDXNWHRSA-N 2 1 213.281 -1.076 10 0 BAAEMP NC(=O)[C@H]1CC[N@@H+]1CC[C@@H]1C[NH2+]CCO1 ZINC000757148359 582532630 /nfs/dbraw/zinc/53/26/30/582532630.db2.gz WYGSJIWNUMPINJ-RKDXNWHRSA-N 2 1 213.281 -1.076 10 0 BAAEMP C[C@H](COCC[NH3+])[N@H+]1CC[C@@H]1C(N)=O ZINC000757155973 586429864 /nfs/dbraw/zinc/42/98/64/586429864.db2.gz JQDMURMJYULZMD-HTQZYQBOSA-N 2 1 201.270 -1.090 10 0 BAAEMP C[C@H](COCC[NH3+])[N@@H+]1CC[C@@H]1C(N)=O ZINC000757155973 586429863 /nfs/dbraw/zinc/42/98/63/586429863.db2.gz JQDMURMJYULZMD-HTQZYQBOSA-N 2 1 201.270 -1.090 10 0 BAAEMP C[C@@H](COCC[NH3+])[N@H+]1CC[C@@H]1C(N)=O ZINC000757155974 586430198 /nfs/dbraw/zinc/43/01/98/586430198.db2.gz JQDMURMJYULZMD-JGVFFNPUSA-N 2 1 201.270 -1.090 10 0 BAAEMP C[C@@H](COCC[NH3+])[N@@H+]1CC[C@@H]1C(N)=O ZINC000757155974 586430197 /nfs/dbraw/zinc/43/01/97/586430197.db2.gz JQDMURMJYULZMD-JGVFFNPUSA-N 2 1 201.270 -1.090 10 0 BAAEMP C[C@H](COCC[NH3+])[N@H+]1CC[C@H]1C(N)=O ZINC000757156321 586429882 /nfs/dbraw/zinc/42/98/82/586429882.db2.gz JQDMURMJYULZMD-SFYZADRCSA-N 2 1 201.270 -1.090 10 0 BAAEMP C[C@H](COCC[NH3+])[N@@H+]1CC[C@H]1C(N)=O ZINC000757156321 586429881 /nfs/dbraw/zinc/42/98/81/586429881.db2.gz JQDMURMJYULZMD-SFYZADRCSA-N 2 1 201.270 -1.090 10 0 BAAEMP C[C@@H](COCC[NH3+])[N@H+]1CC[C@H]1C(N)=O ZINC000757156322 586430116 /nfs/dbraw/zinc/43/01/16/586430116.db2.gz JQDMURMJYULZMD-YUMQZZPRSA-N 2 1 201.270 -1.090 10 0 BAAEMP C[C@@H](COCC[NH3+])[N@@H+]1CC[C@H]1C(N)=O ZINC000757156322 586430114 /nfs/dbraw/zinc/43/01/14/586430114.db2.gz JQDMURMJYULZMD-YUMQZZPRSA-N 2 1 201.270 -1.090 10 0 BAAEMP