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+](CCO)C[C@@H](O)COc1ccc(OC[C@@H](O)C[N@@H+](C)CCO)cc1 ZINC000004764997 207046985 /nfs/dbraw/zinc/04/69/85/207046985.db2.gz USZPCPWIZKNKSP-IYBDPMFKSA-N 2 1 372.462 -0.986 50 0 FBAAMP C[NH+](CCO)C[C@@H](O)COc1ccc(OC[C@@H](O)C[N@H+](C)CCO)cc1 ZINC000004764997 207046983 /nfs/dbraw/zinc/04/69/83/207046983.db2.gz USZPCPWIZKNKSP-IYBDPMFKSA-N 2 1 372.462 -0.986 50 0 FBAAMP C[NH+](CCO)C[C@H](O)COc1ccc(OC[C@H](O)C[N@@H+](C)CCO)cc1 ZINC000004764997 207046978 /nfs/dbraw/zinc/04/69/78/207046978.db2.gz USZPCPWIZKNKSP-IYBDPMFKSA-N 2 1 372.462 -0.986 50 0 FBAAMP C[NH+](CCO)C[C@@H](O)COc1ccc(OC[C@H](O)C[N@@H+](C)CCO)cc1 ZINC000004765000 207045867 /nfs/dbraw/zinc/04/58/67/207045867.db2.gz USZPCPWIZKNKSP-HZPDHXFCSA-N 2 1 372.462 -0.986 50 0 FBAAMP C[NH+](C)CCN1C[C@@H](C(=O)N2CC[NH+](CCCCO)CC2)CCC1=O ZINC000011839360 483450642 /nfs/dbraw/zinc/45/06/42/483450642.db2.gz KUDYCFHTMRRFMJ-INIZCTEOSA-N 2 1 354.495 -0.297 50 0 FBAAMP C[NH+](C)CCN1C[C@H](C(=O)N2CC[NH+](CCCCO)CC2)CCC1=O ZINC000011839361 483451295 /nfs/dbraw/zinc/45/12/95/483451295.db2.gz KUDYCFHTMRRFMJ-MRXNPFEDSA-N 2 1 354.495 -0.297 50 0 FBAAMP C[NH+](CCO)C[C@H](O)COc1ccc(OC[C@@H](O)C[N@@H+](C)CCO)cc1 ZINC000013511661 220070570 /nfs/dbraw/zinc/07/05/70/220070570.db2.gz USZPCPWIZKNKSP-HOTGVXAUSA-N 2 1 372.462 -0.986 50 0 FBAAMP CC[NH+]1CCN(c2nc(N3CC[NH+](CCO)CC3)nc3c2cnn3C)CC1 ZINC000021930039 484871193 /nfs/dbraw/zinc/87/11/93/484871193.db2.gz OQFDEKSADNQBCB-UHFFFAOYSA-N 2 1 374.493 -0.381 50 0 FBAAMP O=C(NCCC[NH+]1CCOCC1)[C@@]12C[NH2+]C[C@@H]1CN(C(=O)C1CC1)C2 ZINC000065381214 221206561 /nfs/dbraw/zinc/20/65/61/221206561.db2.gz AGTYCJRXCBRCEW-CRAIPNDOSA-N 2 1 350.463 -0.717 50 0 FBAAMP C[N@H+]1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1 ZINC000065395213 839242143 /nfs/dbraw/zinc/24/21/43/839242143.db2.gz JYZPFGHRILLKCC-CZUORRHYSA-N 2 1 352.460 -0.856 50 0 FBAAMP C[N@H+]1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)C1 ZINC000065452627 221220342 /nfs/dbraw/zinc/22/03/42/221220342.db2.gz DKOFNOYDFZTHSV-RDTXWAMCSA-N 2 1 351.495 -0.804 50 0 FBAAMP CN(C)c1nc2c(c(N[C@H]3COC[C@@H]3N3CC[NH+](C)CC3)n1)CC[NH2+]C2 ZINC000067588408 221261458 /nfs/dbraw/zinc/26/14/58/221261458.db2.gz GUVWMSRAHHNPPR-HOTGVXAUSA-N 2 1 361.494 -0.385 50 0 FBAAMP C[NH+]1CCN([C@H]2C[N@H+](C3CCN(C(=O)c4ccccn4)CC3)C[C@@H]2O)CC1 ZINC000067650171 483714834 /nfs/dbraw/zinc/71/48/34/483714834.db2.gz TXCLLJCXIPUEAR-OALUTQOASA-N 2 1 373.501 -0.021 50 0 FBAAMP C[NH+]1CCN([C@H]2C[N@@H+](C3CCN(C(=O)c4ccccn4)CC3)C[C@@H]2O)CC1 ZINC000067650171 483714832 /nfs/dbraw/zinc/71/48/32/483714832.db2.gz TXCLLJCXIPUEAR-OALUTQOASA-N 2 1 373.501 -0.021 50 0 FBAAMP CN1CCN(C(=O)[C@@H]2CCC[N@@H+](CC(N)=O)C2)CC12CC[NH+](C)CC2 ZINC000067674346 221268035 /nfs/dbraw/zinc/26/80/35/221268035.db2.gz ZIQACCOEVGAFAY-OAHLLOKOSA-N 2 1 351.495 -0.578 50 0 FBAAMP CN1CCN(C(=O)[C@H]2CCC[N@@H+](CC(N)=O)C2)CC12CC[NH+](C)CC2 ZINC000067674347 221267448 /nfs/dbraw/zinc/26/74/48/221267448.db2.gz ZIQACCOEVGAFAY-HNNXBMFYSA-N 2 1 351.495 -0.578 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)CO)CC3)C2)CC1 ZINC000067966676 221311032 /nfs/dbraw/zinc/31/10/32/221311032.db2.gz JNNSNLJDWIJRAD-OAHLLOKOSA-N 2 1 352.479 -0.544 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)CO)CC3)C2)CC1 ZINC000067966676 221311029 /nfs/dbraw/zinc/31/10/29/221311029.db2.gz JNNSNLJDWIJRAD-OAHLLOKOSA-N 2 1 352.479 -0.544 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)CO)CC3)C2)CC1 ZINC000067966677 483716392 /nfs/dbraw/zinc/71/63/92/483716392.db2.gz JNNSNLJDWIJRAD-HNNXBMFYSA-N 2 1 352.479 -0.544 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)CO)CC3)C2)CC1 ZINC000067966677 483716389 /nfs/dbraw/zinc/71/63/89/483716389.db2.gz JNNSNLJDWIJRAD-HNNXBMFYSA-N 2 1 352.479 -0.544 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)CCO)CC3)C2)CC1 ZINC000067975591 483715977 /nfs/dbraw/zinc/71/59/77/483715977.db2.gz PEUCKFBLUVUALB-MRXNPFEDSA-N 2 1 366.506 -0.154 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)CCO)CC3)C2)CC1 ZINC000067975591 483715973 /nfs/dbraw/zinc/71/59/73/483715973.db2.gz PEUCKFBLUVUALB-MRXNPFEDSA-N 2 1 366.506 -0.154 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)CCO)CC3)C2)CC1 ZINC000067975592 483716122 /nfs/dbraw/zinc/71/61/22/483716122.db2.gz PEUCKFBLUVUALB-INIZCTEOSA-N 2 1 366.506 -0.154 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)CCO)CC3)C2)CC1 ZINC000067975592 483716119 /nfs/dbraw/zinc/71/61/19/483716119.db2.gz PEUCKFBLUVUALB-INIZCTEOSA-N 2 1 366.506 -0.154 50 0 FBAAMP C[NH2+]CC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071415781 221346346 /nfs/dbraw/zinc/34/63/46/221346346.db2.gz XSIXRMBOGBQXDV-INIZCTEOSA-N 3 1 365.522 -0.317 50 0 FBAAMP C[NH2+]CC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071415781 221346343 /nfs/dbraw/zinc/34/63/43/221346343.db2.gz XSIXRMBOGBQXDV-INIZCTEOSA-N 3 1 365.522 -0.317 50 0 FBAAMP C[NH2+]CC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071415781 221346341 /nfs/dbraw/zinc/34/63/41/221346341.db2.gz XSIXRMBOGBQXDV-INIZCTEOSA-N 2 1 365.522 -0.317 50 0 FBAAMP C[NH2+]CC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071415782 571161325 /nfs/dbraw/zinc/16/13/25/571161325.db2.gz XSIXRMBOGBQXDV-MRXNPFEDSA-N 3 1 365.522 -0.317 50 0 FBAAMP C[NH2+]CC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071415782 571161323 /nfs/dbraw/zinc/16/13/23/571161323.db2.gz XSIXRMBOGBQXDV-MRXNPFEDSA-N 3 1 365.522 -0.317 50 0 FBAAMP C[NH2+]CC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071415782 571161321 /nfs/dbraw/zinc/16/13/21/571161321.db2.gz XSIXRMBOGBQXDV-MRXNPFEDSA-N 2 1 365.522 -0.317 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)CC[NH3+])CC3)C2)CC1 ZINC000071576189 483724066 /nfs/dbraw/zinc/72/40/66/483724066.db2.gz BOJVTHPAKFDRGW-MRXNPFEDSA-N 3 1 365.522 -0.188 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)CC[NH3+])CC3)C2)CC1 ZINC000071576189 483724065 /nfs/dbraw/zinc/72/40/65/483724065.db2.gz BOJVTHPAKFDRGW-MRXNPFEDSA-N 3 1 365.522 -0.188 50 0 FBAAMP CN1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)CC[NH3+])CC3)C2)CC1 ZINC000071576189 483724063 /nfs/dbraw/zinc/72/40/63/483724063.db2.gz BOJVTHPAKFDRGW-MRXNPFEDSA-N 2 1 365.522 -0.188 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)CC[NH3+])CC3)C2)CC1 ZINC000071576192 221352368 /nfs/dbraw/zinc/35/23/68/221352368.db2.gz BOJVTHPAKFDRGW-INIZCTEOSA-N 3 1 365.522 -0.188 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)CC[NH3+])CC3)C2)CC1 ZINC000071576192 221352366 /nfs/dbraw/zinc/35/23/66/221352366.db2.gz BOJVTHPAKFDRGW-INIZCTEOSA-N 3 1 365.522 -0.188 50 0 FBAAMP CN1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)CC[NH3+])CC3)C2)CC1 ZINC000071576192 221352363 /nfs/dbraw/zinc/35/23/63/221352363.db2.gz BOJVTHPAKFDRGW-INIZCTEOSA-N 2 1 365.522 -0.188 50 0 FBAAMP CNC(=O)CN1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071747096 221359906 /nfs/dbraw/zinc/35/99/06/221359906.db2.gz LOSQPVHBANLHBV-INIZCTEOSA-N 2 1 365.522 -0.317 50 0 FBAAMP CNC(=O)CN1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071747096 221359905 /nfs/dbraw/zinc/35/99/05/221359905.db2.gz LOSQPVHBANLHBV-INIZCTEOSA-N 2 1 365.522 -0.317 50 0 FBAAMP CNC(=O)CN1CCC([N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071747097 483724573 /nfs/dbraw/zinc/72/45/73/483724573.db2.gz LOSQPVHBANLHBV-MRXNPFEDSA-N 2 1 365.522 -0.317 50 0 FBAAMP CNC(=O)CN1CCC([N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071747097 483724570 /nfs/dbraw/zinc/72/45/70/483724570.db2.gz LOSQPVHBANLHBV-MRXNPFEDSA-N 2 1 365.522 -0.317 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)C[NH3+])CC3)C2)CC1 ZINC000071763606 483724735 /nfs/dbraw/zinc/72/47/35/483724735.db2.gz CJWSTDHPQPUXOK-OAHLLOKOSA-N 3 1 351.495 -0.578 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)C[NH3+])CC3)C2)CC1 ZINC000071763606 483724734 /nfs/dbraw/zinc/72/47/34/483724734.db2.gz CJWSTDHPQPUXOK-OAHLLOKOSA-N 3 1 351.495 -0.578 50 0 FBAAMP CN1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)C[NH3+])CC3)C2)CC1 ZINC000071763606 483724733 /nfs/dbraw/zinc/72/47/33/483724733.db2.gz CJWSTDHPQPUXOK-OAHLLOKOSA-N 2 1 351.495 -0.578 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)C[NH3+])CC3)C2)CC1 ZINC000071763607 483724785 /nfs/dbraw/zinc/72/47/85/483724785.db2.gz CJWSTDHPQPUXOK-HNNXBMFYSA-N 3 1 351.495 -0.578 50 0 FBAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)C[NH3+])CC3)C2)CC1 ZINC000071763607 483724782 /nfs/dbraw/zinc/72/47/82/483724782.db2.gz CJWSTDHPQPUXOK-HNNXBMFYSA-N 3 1 351.495 -0.578 50 0 FBAAMP CN1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)C[NH3+])CC3)C2)CC1 ZINC000071763607 483724780 /nfs/dbraw/zinc/72/47/80/483724780.db2.gz CJWSTDHPQPUXOK-HNNXBMFYSA-N 2 1 351.495 -0.578 50 0 FBAAMP CC[NH+]1CCC([NH2+][C@@H]2CC[C@@H]2NC(=O)c2cc(=O)n(C)c(=O)n2C)CC1 ZINC000072423684 483729737 /nfs/dbraw/zinc/72/97/37/483729737.db2.gz SEAUKPVUEYRSAE-KGLIPLIRSA-N 2 1 363.462 -0.581 50 0 FBAAMP COCCn1cnnc1CCNC(=O)[C@H]1CC2(C[N@H+]1C)CC[NH2+]CC2 ZINC000072447815 483730399 /nfs/dbraw/zinc/73/03/99/483730399.db2.gz AWPFOPVBQZGHIU-CQSZACIVSA-N 2 1 350.467 -0.343 50 0 FBAAMP COCCn1cnnc1CCNC(=O)[C@@H]1CC2(C[N@H+]1C)CC[NH2+]CC2 ZINC000072447816 483730230 /nfs/dbraw/zinc/73/02/30/483730230.db2.gz AWPFOPVBQZGHIU-AWEZNQCLSA-N 2 1 350.467 -0.343 50 0 FBAAMP CCC[N@H+]1CC2(C[C@@H]1C(=O)NCc1nc(C(N)=O)no1)CC[NH+](C)CC2 ZINC000072478707 483730505 /nfs/dbraw/zinc/73/05/05/483730505.db2.gz YRPWYNUAQDPBKX-GFCCVEGCSA-N 2 1 364.450 -0.019 50 0 FBAAMP CCC[N@H+]1CC2(C[C@H]1C(=O)NCc1nc(C(N)=O)no1)CC[NH+](C)CC2 ZINC000072478708 483730861 /nfs/dbraw/zinc/73/08/61/483730861.db2.gz YRPWYNUAQDPBKX-LBPRGKRZSA-N 2 1 364.450 -0.019 50 0 FBAAMP CN(C)[C@@H]1CC[N@@H+](CCCN2CC3(CCN(C(=O)C[NH3+])CC3)OC2=O)C1 ZINC000077297862 483743832 /nfs/dbraw/zinc/74/38/32/483743832.db2.gz DBMWPCPVJQDNMM-OAHLLOKOSA-N 2 1 367.494 -0.216 50 0 FBAAMP CN(C)[C@@H]1CC[N@H+](CCCN2CC3(CCN(C(=O)C[NH3+])CC3)OC2=O)C1 ZINC000077297862 483743831 /nfs/dbraw/zinc/74/38/31/483743831.db2.gz DBMWPCPVJQDNMM-OAHLLOKOSA-N 2 1 367.494 -0.216 50 0 FBAAMP CN(C)[C@H]1CC[N@@H+](CCCN2CC3(CCN(C(=O)C[NH3+])CC3)OC2=O)C1 ZINC000077297864 483744230 /nfs/dbraw/zinc/74/42/30/483744230.db2.gz DBMWPCPVJQDNMM-HNNXBMFYSA-N 2 1 367.494 -0.216 50 0 FBAAMP CN(C)[C@H]1CC[N@H+](CCCN2CC3(CCN(C(=O)C[NH3+])CC3)OC2=O)C1 ZINC000077297864 483744227 /nfs/dbraw/zinc/74/42/27/483744227.db2.gz DBMWPCPVJQDNMM-HNNXBMFYSA-N 2 1 367.494 -0.216 50 0 FBAAMP CSCC[NH+]1CCN(C(=O)c2cn(CCN3CC[NH2+]CC3)nn2)CC1 ZINC000077300307 483744007 /nfs/dbraw/zinc/74/40/07/483744007.db2.gz MDEZSLFVUUMDPK-UHFFFAOYSA-N 2 1 367.523 -0.696 50 0 FBAAMP CCN(C[C@H]1CC[N@@H+](CC)C1)C(=O)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000077341585 483744734 /nfs/dbraw/zinc/74/47/34/483744734.db2.gz MEFJGAPFAYYDLT-INIZCTEOSA-N 2 1 363.510 -0.013 50 0 FBAAMP CCN(C[C@@H]1CC[N@@H+](CC)C1)C(=O)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000077341589 483744459 /nfs/dbraw/zinc/74/44/59/483744459.db2.gz MEFJGAPFAYYDLT-MRXNPFEDSA-N 2 1 363.510 -0.013 50 0 FBAAMP C[NH2+][C@@H](C)C(=O)N1CCC2(CN(CC[N@@H+](C)CCOC)C(=O)O2)CC1 ZINC000077374904 483744483 /nfs/dbraw/zinc/74/44/83/483744483.db2.gz BLPKJNVMVBJISA-AWEZNQCLSA-N 2 1 356.467 -0.014 50 0 FBAAMP C[NH2+]C1CCN(c2nc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1 ZINC000077394296 132183471 /nfs/dbraw/zinc/18/34/71/132183471.db2.gz AFCUBZGYLQUWJG-UONOGXRCSA-N 2 1 366.491 -0.760 50 0 FBAAMP O=S(=O)(c1ccccc1)N1CCC([NH2+]C[C@]2(O)C[NH2+]CCOC2)CC1 ZINC000077419503 483745823 /nfs/dbraw/zinc/74/58/23/483745823.db2.gz TTXZGCSNHBBFCL-QGZVFWFLSA-N 2 1 369.487 -0.220 50 0 FBAAMP O=S(=O)(c1ccccc1)N1CCC([NH2+]C[C@@]2(O)C[NH2+]CCOC2)CC1 ZINC000077419510 483745830 /nfs/dbraw/zinc/74/58/30/483745830.db2.gz TTXZGCSNHBBFCL-KRWDZBQOSA-N 2 1 369.487 -0.220 50 0 FBAAMP COCC[N@@H+](C)CCN1CC2(CCN(C(=O)C3([NH3+])CC3)CC2)OC1=O ZINC000077438626 483746375 /nfs/dbraw/zinc/74/63/75/483746375.db2.gz QDDSYPLNLYORPA-UHFFFAOYSA-N 2 1 354.451 -0.131 50 0 FBAAMP [NH3+]CC1CCN(c2nc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1 ZINC000077470714 132186986 /nfs/dbraw/zinc/18/69/86/132186986.db2.gz AUNGYUHSFZABAI-UONOGXRCSA-N 2 1 366.491 -0.773 50 0 FBAAMP CN(CCC[NH+](C)C)c1nc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077504760 132187557 /nfs/dbraw/zinc/18/75/57/132187557.db2.gz NQKZUOVGDDJZJQ-UONOGXRCSA-N 2 1 368.507 -0.560 50 0 FBAAMP NC(=O)CC[NH+]1CCC([N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000082114789 483759746 /nfs/dbraw/zinc/75/97/46/483759746.db2.gz QKAFVUPBGNHPSZ-HNNXBMFYSA-N 2 1 352.479 -0.103 50 0 FBAAMP NC(=O)CC[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000082114789 483759744 /nfs/dbraw/zinc/75/97/44/483759744.db2.gz QKAFVUPBGNHPSZ-HNNXBMFYSA-N 2 1 352.479 -0.103 50 0 FBAAMP NC(=O)CC[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000082114791 483759691 /nfs/dbraw/zinc/75/96/91/483759691.db2.gz QKAFVUPBGNHPSZ-OAHLLOKOSA-N 2 1 352.479 -0.103 50 0 FBAAMP NC(=O)CC[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000082114791 483759690 /nfs/dbraw/zinc/75/96/90/483759690.db2.gz QKAFVUPBGNHPSZ-OAHLLOKOSA-N 2 1 352.479 -0.103 50 0 FBAAMP C[C@@H]1CCCC[N@H+]1C1CN(C(=O)c2cn(CCN3CC[NH2+]CC3)nn2)C1 ZINC000082114823 524098111 /nfs/dbraw/zinc/09/81/11/524098111.db2.gz QJGOVKYOPAMMQY-OAHLLOKOSA-N 2 1 361.494 -0.118 50 0 FBAAMP C[C@H]1CCCC[N@H+]1C1CN(C(=O)c2cn(CCN3CC[NH2+]CC3)nn2)C1 ZINC000082114825 526245177 /nfs/dbraw/zinc/24/51/77/526245177.db2.gz QJGOVKYOPAMMQY-HNNXBMFYSA-N 2 1 361.494 -0.118 50 0 FBAAMP CC1(C)C[N@@H+](Cc2cc(=O)[nH]c(=O)[nH]2)CC[C@]1(O)C[NH+]1CCOCC1 ZINC000091793601 483796976 /nfs/dbraw/zinc/79/69/76/483796976.db2.gz UENPNAZXIYQKBV-KRWDZBQOSA-N 2 1 352.435 -0.642 50 0 FBAAMP CC1(C)C[N@H+](Cc2cc(=O)[nH]c(=O)[nH]2)CC[C@]1(O)C[NH+]1CCOCC1 ZINC000091793601 483796974 /nfs/dbraw/zinc/79/69/74/483796974.db2.gz UENPNAZXIYQKBV-KRWDZBQOSA-N 2 1 352.435 -0.642 50 0 FBAAMP CC1(C)C[N@@H+](Cc2cc(=O)[nH]c(=O)[nH]2)CC[C@@]1(O)C[NH+]1CCOCC1 ZINC000091793602 483796493 /nfs/dbraw/zinc/79/64/93/483796493.db2.gz UENPNAZXIYQKBV-QGZVFWFLSA-N 2 1 352.435 -0.642 50 0 FBAAMP CC1(C)C[N@H+](Cc2cc(=O)[nH]c(=O)[nH]2)CC[C@@]1(O)C[NH+]1CCOCC1 ZINC000091793602 483796490 /nfs/dbraw/zinc/79/64/90/483796490.db2.gz UENPNAZXIYQKBV-QGZVFWFLSA-N 2 1 352.435 -0.642 50 0 FBAAMP NC(=O)C1CCN(CC(=O)N2CCN(Cc3ccccc3)C[C@H]2CO)CC1 ZINC000091830933 483796540 /nfs/dbraw/zinc/79/65/40/483796540.db2.gz VPBWCMZGBRHOKK-SFHVURJKSA-N 2 1 374.485 -0.111 50 0 FBAAMP NC(=O)C1CCN(CC(=O)N2CCN(Cc3ccccc3)C[C@@H]2CO)CC1 ZINC000091830935 483796900 /nfs/dbraw/zinc/79/69/00/483796900.db2.gz VPBWCMZGBRHOKK-GOSISDBHSA-N 2 1 374.485 -0.111 50 0 FBAAMP O=C(c1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1)N1C[C@@H]2C[C@H]1C[NH2+]2 ZINC000091914531 483796599 /nfs/dbraw/zinc/79/65/99/483796599.db2.gz MHIVMQZMUPKJTP-KBPBESRZSA-N 2 1 350.444 -0.533 50 0 FBAAMP Cc1cc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](CC(N)=O)C3)CC2)nc(N)[nH+]1 ZINC000092001569 132205286 /nfs/dbraw/zinc/20/52/86/132205286.db2.gz BSTKFEYYMNQZAA-CYBMUJFWSA-N 2 1 361.450 -0.787 50 0 FBAAMP Cc1cc(N2CCN(C(=O)[C@H]3CCC[N@@H+](CC(N)=O)C3)CC2)nc(N)[nH+]1 ZINC000092001571 132205323 /nfs/dbraw/zinc/20/53/23/132205323.db2.gz BSTKFEYYMNQZAA-ZDUSSCGKSA-N 2 1 361.450 -0.787 50 0 FBAAMP C[NH+]1CCN(C(=O)CN2CCC[N@@H+](C)CC2)C[C@]12CCNC(=O)CC2 ZINC000095389422 209045413 /nfs/dbraw/zinc/04/54/13/209045413.db2.gz RYBAIIGILNUNOR-SFHVURJKSA-N 2 1 351.495 -0.563 50 0 FBAAMP C[NH+]1CCN(C(=O)CN2CCC[N@H+](C)CC2)C[C@]12CCNC(=O)CC2 ZINC000095389422 209045412 /nfs/dbraw/zinc/04/54/12/209045412.db2.gz RYBAIIGILNUNOR-SFHVURJKSA-N 2 1 351.495 -0.563 50 0 FBAAMP C[N@H+]1CCN(C(=O)CN2CCC[NH+](C)CC2)C[C@]12CCNC(=O)CC2 ZINC000095389422 209045408 /nfs/dbraw/zinc/04/54/08/209045408.db2.gz RYBAIIGILNUNOR-SFHVURJKSA-N 2 1 351.495 -0.563 50 0 FBAAMP O=C(C[N@H+]1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1cscn1)N1CC[NH2+]CC1 ZINC000095500713 483823077 /nfs/dbraw/zinc/82/30/77/483823077.db2.gz QMRUAZZVMDTTNP-DZGCQCFKSA-N 2 1 363.487 -0.002 50 0 FBAAMP COc1ccc2c(c1)OC[C@]1(CO)C[N@H+](CC(=O)N3CC[NH2+]CC3)C[C@H]21 ZINC000095505180 209064716 /nfs/dbraw/zinc/06/47/16/209064716.db2.gz KSFSKNRGVMDJGA-VQIMIIECSA-N 2 1 361.442 -0.103 50 0 FBAAMP COc1ccc2c(c1)OC[C@]1(CO)C[N@@H+](CC(=O)N3CC[NH2+]CC3)C[C@H]21 ZINC000095505180 209064712 /nfs/dbraw/zinc/06/47/12/209064712.db2.gz KSFSKNRGVMDJGA-VQIMIIECSA-N 2 1 361.442 -0.103 50 0 FBAAMP O=C(NCCN1CCNC1=O)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](Cc1ccccc1)C2 ZINC000096164043 483825355 /nfs/dbraw/zinc/82/53/55/483825355.db2.gz LHMWNLUMGUAPAE-VQIMIIECSA-N 2 1 357.458 -0.151 50 0 FBAAMP Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000097360149 132228733 /nfs/dbraw/zinc/22/87/33/132228733.db2.gz RMJKEYATAQQWNU-SFHVURJKSA-N 2 1 362.478 -0.325 50 0 FBAAMP Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000097360150 132228892 /nfs/dbraw/zinc/22/88/92/132228892.db2.gz RMJKEYATAQQWNU-GOSISDBHSA-N 2 1 362.478 -0.325 50 0 FBAAMP CS(=O)(=O)N1CCc2nc[nH]c2C12CC[NH+](C[C@H]1[C@@H]3C[NH2+]C[C@H]13)CC2 ZINC000102705439 483834480 /nfs/dbraw/zinc/83/44/80/483834480.db2.gz TZCFZKDJADNFGB-WDNDVIMCSA-N 2 1 365.503 -0.016 50 0 FBAAMP C[NH+]1CCN(C(=O)CN2CCC[N@@H+](C)CC2)C[C@@]12CCNC(=O)CC2 ZINC000108045228 209283115 /nfs/dbraw/zinc/28/31/15/209283115.db2.gz RYBAIIGILNUNOR-GOSISDBHSA-N 2 1 351.495 -0.563 50 0 FBAAMP C[NH+]1CCN(C(=O)CN2CCC[N@H+](C)CC2)C[C@@]12CCNC(=O)CC2 ZINC000108045228 209283111 /nfs/dbraw/zinc/28/31/11/209283111.db2.gz RYBAIIGILNUNOR-GOSISDBHSA-N 2 1 351.495 -0.563 50 0 FBAAMP C[N@H+]1CCN(C(=O)CN2CCC[NH+](C)CC2)C[C@@]12CCNC(=O)CC2 ZINC000108045228 209283109 /nfs/dbraw/zinc/28/31/09/209283109.db2.gz RYBAIIGILNUNOR-GOSISDBHSA-N 2 1 351.495 -0.563 50 0 FBAAMP Cn1cc(C(=O)NCC2CC[NH+](C3CC[NH+](C)CC3)CC2)c(=O)[nH]c1=O ZINC000220180352 483870913 /nfs/dbraw/zinc/87/09/13/483870913.db2.gz HBLCHVNVRUXXLR-UHFFFAOYSA-N 2 1 363.462 -0.390 50 0 FBAAMP COCCn1c(C[NH2+]C2CCS(=O)(=O)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244659531 484047123 /nfs/dbraw/zinc/04/71/23/484047123.db2.gz HEGQEQZHVVSDRP-TXEJJXNPSA-N 2 1 357.480 -0.204 50 0 FBAAMP Cn1c(CN2CC[NH+](CCN3CCOCC3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244899773 484048950 /nfs/dbraw/zinc/04/89/50/484048950.db2.gz ZPUKMGYVEHOTIH-WKILWMFISA-N 2 1 363.510 -0.530 50 0 FBAAMP Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NC[C@@H]1COCC[N@@H+](C)C1 ZINC000299802677 132300813 /nfs/dbraw/zinc/30/08/13/132300813.db2.gz VQCMCMITQHGUON-HNNXBMFYSA-N 2 1 362.478 -0.155 50 0 FBAAMP Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NC[C@@H]1COCC[N@H+](C)C1 ZINC000299802677 132300810 /nfs/dbraw/zinc/30/08/10/132300810.db2.gz VQCMCMITQHGUON-HNNXBMFYSA-N 2 1 362.478 -0.155 50 0 FBAAMP Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NC[C@H]1COCC[N@@H+](C)C1 ZINC000299802679 132301207 /nfs/dbraw/zinc/30/12/07/132301207.db2.gz VQCMCMITQHGUON-OAHLLOKOSA-N 2 1 362.478 -0.155 50 0 FBAAMP Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NC[C@H]1COCC[N@H+](C)C1 ZINC000299802679 132301203 /nfs/dbraw/zinc/30/12/03/132301203.db2.gz VQCMCMITQHGUON-OAHLLOKOSA-N 2 1 362.478 -0.155 50 0 FBAAMP C[NH+](C)CC1(O)CCN(c2cc([C@H]3CCOC3)[nH+]c(NCCO)n2)CC1 ZINC000426399186 484087085 /nfs/dbraw/zinc/08/70/85/484087085.db2.gz IRCPWDUQWKGRJF-AWEZNQCLSA-N 2 1 365.478 0.278 50 0 FBAAMP C[NH+](C)CC1(O)CCN(c2cc([C@@H]3CCOC3)[nH+]c(NCCO)n2)CC1 ZINC000426399187 484086492 /nfs/dbraw/zinc/08/64/92/484086492.db2.gz IRCPWDUQWKGRJF-CQSZACIVSA-N 2 1 365.478 0.278 50 0 FBAAMP C[NH+]1CCN([C@H]2COC[C@@H]2NC(=O)Cc2ccc(OCC[NH3+])cc2)CC1 ZINC000426621655 263645718 /nfs/dbraw/zinc/64/57/18/263645718.db2.gz MCJMLHVBWQSIIG-ROUUACIJSA-N 2 1 362.474 -0.302 50 0 FBAAMP NC(=O)C[N@H+]1CCC[C@H](C(=O)N2CCC(O)(C[NH+]3CCCC3)CC2)C1 ZINC000952981321 661791661 /nfs/dbraw/zinc/79/16/61/661791661.db2.gz HLTOQQWQDGCHOM-HNNXBMFYSA-N 2 1 352.479 -0.367 50 0 FBAAMP NC(=O)C[N@H+]1CCC[C@@H](C(=O)N2CCC(O)(C[NH+]3CCCC3)CC2)C1 ZINC000952981328 661791553 /nfs/dbraw/zinc/79/15/53/661791553.db2.gz HLTOQQWQDGCHOM-OAHLLOKOSA-N 2 1 352.479 -0.367 50 0 FBAAMP O=C([C@@H]1CC12CC[NH2+]CC2)N1CCC(N2CC[NH+](CCO)CC2)CC1 ZINC000952981351 661791622 /nfs/dbraw/zinc/79/16/22/661791622.db2.gz YSFBPSBHLSIINV-KRWDZBQOSA-N 2 1 350.507 -0.023 50 0 FBAAMP O=C([C@H]1CC12CC[NH2+]CC2)N1CCC(N2CC[NH+](CCO)CC2)CC1 ZINC000952981356 661791650 /nfs/dbraw/zinc/79/16/50/661791650.db2.gz YSFBPSBHLSIINV-QGZVFWFLSA-N 2 1 350.507 -0.023 50 0 FBAAMP C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)[C@@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000952985924 661791900 /nfs/dbraw/zinc/79/19/00/661791900.db2.gz BXGLCZSYWRXEJU-KFWWJZLASA-N 2 1 356.467 -0.964 50 0 FBAAMP C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)[C@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000952985926 661791921 /nfs/dbraw/zinc/79/19/21/661791921.db2.gz BXGLCZSYWRXEJU-ZNMIVQPWSA-N 2 1 356.467 -0.964 50 0 FBAAMP