smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@@H]1CCC[C@H]([NH2+]CCCC[NH3+])C1 86403248 572933879 /nfs/dbraw/zinc/93/38/79/572933879.db2.gz SYOKZGSQGJLPDO-ZJUUUORDSA-N 2 3 185.315 0.585 20 0 ACADHP NC1CC([NH2+]C2CCC([NH3+])CC2)C1 87651865 573993696 /nfs/dbraw/zinc/99/36/96/573993696.db2.gz NUTXCVBLZTVFSF-UHFFFAOYSA-N 2 3 183.299 0.336 20 0 ACADHP [NH3+][C@H]1C[C@@H](C[NH2+]C2CCNCC2)C1 1246215465 765220782 /nfs/dbraw/zinc/22/07/82/765220782.db2.gz PVLMZRNQCQYPIO-DTORHVGOSA-N 2 3 183.299 0.065 20 0 ACADHP C[C@@H](NCCCC[NH3+])[C@@H]1CCCC[NH2+]1 395124726 1169652454 /nfs/dbraw/zinc/65/24/54/1169652454.db2.gz WAKDTCSTOCLFIZ-MNOVXSKESA-N 2 3 199.342 0.846 20 0 ACADHP C[C@H](NCCCC[NH3+])[C@@H]1CCCC[NH2+]1 395124728 1169652696 /nfs/dbraw/zinc/65/26/96/1169652696.db2.gz WAKDTCSTOCLFIZ-QWRGUYRKSA-N 2 3 199.342 0.846 20 0 ACADHP C[C@H](NCCCC[NH3+])[C@H]1CCCC[NH2+]1 395124729 1169652940 /nfs/dbraw/zinc/65/29/40/1169652940.db2.gz WAKDTCSTOCLFIZ-WDEREUQCSA-N 2 3 199.342 0.846 20 0 ACADHP C[C@@H](NCCCC[NH3+])[C@H]1CCCC[NH2+]1 395124722 1169653947 /nfs/dbraw/zinc/65/39/47/1169653947.db2.gz WAKDTCSTOCLFIZ-GHMZBOCLSA-N 2 3 199.342 0.846 20 0 ACADHP [NH3+]CC1CC([NH2+]C2CCNCC2)C1 1262487736 1170130063 /nfs/dbraw/zinc/13/00/63/1170130063.db2.gz CXFLWAOMUDWVON-UHFFFAOYSA-N 2 3 183.299 0.065 20 0 ACADHP C[C@H]([NH3+])CN1CC[C@@H](CC[NH3+])C1 1332366274 1170303337 /nfs/dbraw/zinc/30/33/37/1170303337.db2.gz XHXZJBDYVIIQGO-DTWKUNHWSA-N 2 3 171.288 0.004 20 0 ACADHP C[C@H]([NH3+])CN1CC[C@H](CC[NH3+])C1 1332366275 1170304643 /nfs/dbraw/zinc/30/46/43/1170304643.db2.gz XHXZJBDYVIIQGO-IUCAKERBSA-N 2 3 171.288 0.004 20 0 ACADHP C[C@@H]([NH3+])CN1CC[C@@H](CC[NH3+])C1 1332366276 1170304869 /nfs/dbraw/zinc/30/48/69/1170304869.db2.gz XHXZJBDYVIIQGO-RKDXNWHRSA-N 2 3 171.288 0.004 20 0 ACADHP C[C@@H]([NH3+])CN1CC[C@H](CC[NH3+])C1 1332366272 1170305532 /nfs/dbraw/zinc/30/55/32/1170305532.db2.gz XHXZJBDYVIIQGO-BDAKNGLRSA-N 2 3 171.288 0.004 20 0 ACADHP C[C@@H](CCN)[NH2+]C1CC(C[NH3+])C1 1336116026 1170368347 /nfs/dbraw/zinc/36/83/47/1170368347.db2.gz ABIAHTMABGAPPY-UEJVZZJDSA-N 2 3 171.288 0.051 20 0 ACADHP C[C@H](CCN)[NH2+]C1CC(C[NH3+])C1 1336116025 1170369303 /nfs/dbraw/zinc/36/93/03/1170369303.db2.gz ABIAHTMABGAPPY-AFPNSQJFSA-N 2 3 171.288 0.051 20 0 ACADHP NC1CC([NH2+]C2CCC(C[NH3+])CC2)C1 1345232600 1170469331 /nfs/dbraw/zinc/46/93/31/1170469331.db2.gz BVBVRTLTUFPTMW-UHFFFAOYSA-N 2 3 197.326 0.583 20 0 ACADHP N[C@H]1C[C@H]([NH2+]C2CCC(C[NH3+])CC2)C1 1352832356 1170534537 /nfs/dbraw/zinc/53/45/37/1170534537.db2.gz BVBVRTLTUFPTMW-FVDFVZEOSA-N 2 3 197.326 0.583 20 0 ACADHP C[C@@]1(C[NH2+]CCCC[NH3+])CCCNC1 1356083356 1170554833 /nfs/dbraw/zinc/55/48/33/1170554833.db2.gz NNZIBUPEOQIUPY-NSHDSACASA-N 2 3 199.342 0.705 20 0 ACADHP C[C@]1(C[NH2+]CCCC[NH3+])CCCNC1 1356083351 1170556274 /nfs/dbraw/zinc/55/62/74/1170556274.db2.gz NNZIBUPEOQIUPY-LLVKDONJSA-N 2 3 199.342 0.705 20 0 ACADHP C[NH+]1CCC(C[NH2+][C@H]2C[C@H](N)C2)CC1 1578524552 1170724912 /nfs/dbraw/zinc/72/49/12/1170724912.db2.gz CZOGPYAMIFXKIQ-XYPYZODXSA-N 2 3 197.326 0.408 20 0 ACADHP C[NH+]1CCC(C[NH2+][C@H]2C[C@@H](N)C2)CC1 1578524551 1170725607 /nfs/dbraw/zinc/72/56/07/1170725607.db2.gz CZOGPYAMIFXKIQ-PHIMTYICSA-N 2 3 197.326 0.408 20 0 ACADHP N[C@H]1CCC[C@H]([NH2+]CCCC[NH3+])C1 86403246 572935184 /nfs/dbraw/zinc/93/51/84/572935184.db2.gz SYOKZGSQGJLPDO-UWVGGRQHSA-N 2 3 185.315 0.585 20 0 ACADHP N[C@@H]1CCC[C@@H]([NH2+]CCCC[NH3+])C1 86403245 572935253 /nfs/dbraw/zinc/93/52/53/572935253.db2.gz SYOKZGSQGJLPDO-NXEZZACHSA-N 2 3 185.315 0.585 20 0 ACADHP N[C@H]1CCC[C@@H]([NH2+]CCCC[NH3+])C1 86403243 573411861 /nfs/dbraw/zinc/41/18/61/573411861.db2.gz SYOKZGSQGJLPDO-VHSXEESVSA-N 2 3 185.315 0.585 20 0 ACADHP [NH3+]CCCN1CCC(C[NH3+])CC1 13546081 486711177 /nfs/dbraw/zinc/71/11/77/486711177.db2.gz XMVVQHFSALJEJE-UHFFFAOYSA-N 2 3 171.288 0.006 20 0 ACADHP NCCC[NH+]1CCC(C[NH3+])CC1 13546081 486711182 /nfs/dbraw/zinc/71/11/82/486711182.db2.gz XMVVQHFSALJEJE-UHFFFAOYSA-N 2 3 171.288 0.006 20 0 ACADHP C[NH+]1CCC(C[N@H+](C)CCCN)CC1 63120125 486769715 /nfs/dbraw/zinc/76/97/15/486769715.db2.gz WHXOJNCHTMUZIW-UHFFFAOYSA-N 2 3 199.342 0.609 20 0 ACADHP C[NH+]1CCC(C[N@@H+](C)CCCN)CC1 63120125 486769717 /nfs/dbraw/zinc/76/97/17/486769717.db2.gz WHXOJNCHTMUZIW-UHFFFAOYSA-N 2 3 199.342 0.609 20 0 ACADHP [NH3+]C1CCC([NH2+][C@@H]2CCNC2)CC1 86729741 486885860 /nfs/dbraw/zinc/88/58/60/486885860.db2.gz XMYUYXBUPRDBEX-UDNWOFFPSA-N 2 3 183.299 0.208 20 0 ACADHP [NH3+]C1CCC([NH2+][C@H]2CCNC2)CC1 86729742 486886210 /nfs/dbraw/zinc/88/62/10/486886210.db2.gz XMYUYXBUPRDBEX-RTBKNWGFSA-N 2 3 183.299 0.208 20 0 ACADHP [NH3+]CCCNCc1ccc(C[NH3+])cc1 137244202 486946494 /nfs/dbraw/zinc/94/64/94/486946494.db2.gz HXSWLGMHLOFIFG-UHFFFAOYSA-N 2 3 193.294 0.584 20 0 ACADHP CC[NH2+]CCNC1CCC(C[NH3+])CC1 666782351 487337802 /nfs/dbraw/zinc/33/78/02/487337802.db2.gz VDGMBUHFIDZQPL-UHFFFAOYSA-N 2 3 199.342 0.703 20 0 ACADHP CC[NH2+]CCNC[C@H]1CC[NH2+][C@@H](C)C1 666782321 487337915 /nfs/dbraw/zinc/33/79/15/487337915.db2.gz KSVVWPCAVJINRS-QWRGUYRKSA-N 2 3 199.342 0.574 20 0 ACADHP CC[NH2+]CCNC[C@H]1CC[NH2+][C@H](C)C1 666782320 487337935 /nfs/dbraw/zinc/33/79/35/487337935.db2.gz KSVVWPCAVJINRS-MNOVXSKESA-N 2 3 199.342 0.574 20 0 ACADHP CC[NH2+]CCNC[C@@H]1CC[NH2+][C@@H](C)C1 666782322 487338077 /nfs/dbraw/zinc/33/80/77/487338077.db2.gz KSVVWPCAVJINRS-WDEREUQCSA-N 2 3 199.342 0.574 20 0 ACADHP CC[NH2+]CCNC[C@@H]1CC[NH2+][C@H](C)C1 666782319 487338152 /nfs/dbraw/zinc/33/81/52/487338152.db2.gz KSVVWPCAVJINRS-GHMZBOCLSA-N 2 3 199.342 0.574 20 0 ACADHP [NH3+]CCCCCC[NH2+]C1CCNCC1 143227808 582536590 /nfs/dbraw/zinc/53/65/90/582536590.db2.gz AILYLMWTPZWVLE-UHFFFAOYSA-N 2 3 199.342 0.847 20 0 ACADHP C[C@H](N)CC[NH2+]CCCC[NH3+] 6020617 582539909 /nfs/dbraw/zinc/53/99/09/582539909.db2.gz PZSFTBARUSGJTA-QMMMGPOBSA-N 2 3 159.277 0.052 20 0 ACADHP CC(C)(N)CC[NH2+]CC1CC[NH2+]CC1 903939173 582629353 /nfs/dbraw/zinc/62/93/53/582629353.db2.gz SSSBJKQYLGYIBL-UHFFFAOYSA-N 2 3 199.342 0.703 20 0 ACADHP C[C@H](N)C[C@H](C)[NH2+]C1CC(C[NH3+])C1 904374712 582637492 /nfs/dbraw/zinc/63/74/92/582637492.db2.gz VIECECQRTFJWSU-DKEVHCRPSA-N 2 3 185.315 0.439 20 0 ACADHP CC(C)[C@H]([NH3+])CNC1CC(C[NH3+])C1 904349880 582634308 /nfs/dbraw/zinc/63/43/08/582634308.db2.gz DZVHUVWKIQVVQF-UDNWOFFPSA-N 2 3 185.315 0.297 20 0 ACADHP CCC([NH3+])(CC)CNC1CC(C[NH3+])C1 904349578 582634936 /nfs/dbraw/zinc/63/49/36/582634936.db2.gz ATMUYBGJFYHTSO-UHFFFAOYSA-N 2 3 199.342 0.831 20 0 ACADHP CC(C)[C@@H]([NH3+])CNC1CC(C[NH3+])C1 904349879 582635192 /nfs/dbraw/zinc/63/51/92/582635192.db2.gz DZVHUVWKIQVVQF-RTBKNWGFSA-N 2 3 185.315 0.297 20 0 ACADHP C[C@H]1C[C@H]([NH2+]C2CC(C[NH3+])C2)CCN1 904355687 582635620 /nfs/dbraw/zinc/63/56/20/582635620.db2.gz QQQGUAFPNCSSLO-QPBDYMMBSA-N 2 3 197.326 0.454 20 0 ACADHP C[C@H]1C[C@H](NC2CC(C[NH3+])C2)CC[NH2+]1 904355687 582635622 /nfs/dbraw/zinc/63/56/22/582635622.db2.gz QQQGUAFPNCSSLO-QPBDYMMBSA-N 2 3 197.326 0.454 20 0 ACADHP N[C@@H]1CCC[C@@H]([NH2+]C2CC(C[NH3+])C2)C1 904354735 582635677 /nfs/dbraw/zinc/63/56/77/582635677.db2.gz DNKWGXJQALVDOH-WYNUPADASA-N 2 3 197.326 0.583 20 0 ACADHP [NH3+]CC1CC([NH2+][C@H]2CCCNCC2)C1 904356761 582635723 /nfs/dbraw/zinc/63/57/23/582635723.db2.gz ZXNFWHPMYVTPCG-YVNMAJEFSA-N 2 3 197.326 0.455 20 0 ACADHP C[C@@H]1[NH2+]CCC[C@@H]1NC1CC(C[NH3+])C1 904356675 582635739 /nfs/dbraw/zinc/63/57/39/582635739.db2.gz XRADJUHPKFHWQW-PMUOWJKOSA-N 2 3 197.326 0.454 20 0 ACADHP C[C@@H]1C[C@@H]([NH2+]C2CC(C[NH3+])C2)CCN1 904355688 582635776 /nfs/dbraw/zinc/63/57/76/582635776.db2.gz QQQGUAFPNCSSLO-VKAADOFISA-N 2 3 197.326 0.454 20 0 ACADHP C[C@@H]1C[C@@H](NC2CC(C[NH3+])C2)CC[NH2+]1 904355688 582635779 /nfs/dbraw/zinc/63/57/79/582635779.db2.gz QQQGUAFPNCSSLO-VKAADOFISA-N 2 3 197.326 0.454 20 0 ACADHP N[C@H]1CCC[C@@H]([NH2+]C2CC(C[NH3+])C2)C1 904354590 582635783 /nfs/dbraw/zinc/63/57/83/582635783.db2.gz DNKWGXJQALVDOH-LIZLNQBYSA-N 2 3 197.326 0.583 20 0 ACADHP [NH3+]CC1CC([NH2+]C[C@@H]2CCCNC2)C1 904354061 582635803 /nfs/dbraw/zinc/63/58/03/582635803.db2.gz VKZOOKDFWSHMRX-KPPDAEKUSA-N 2 3 197.326 0.313 20 0 ACADHP C[C@H]1C[C@@H]([NH2+]C2CC(C[NH3+])C2)CCN1 904355689 582635835 /nfs/dbraw/zinc/63/58/35/582635835.db2.gz QQQGUAFPNCSSLO-XEAZBWPWSA-N 2 3 197.326 0.454 20 0 ACADHP C[C@H]1C[C@@H](NC2CC(C[NH3+])C2)CC[NH2+]1 904355689 582635836 /nfs/dbraw/zinc/63/58/36/582635836.db2.gz QQQGUAFPNCSSLO-XEAZBWPWSA-N 2 3 197.326 0.454 20 0 ACADHP C[C@@H]1C[C@H]([NH2+]C2CC(C[NH3+])C2)CCN1 904355686 582635913 /nfs/dbraw/zinc/63/59/13/582635913.db2.gz QQQGUAFPNCSSLO-BZCXBAJXSA-N 2 3 197.326 0.454 20 0 ACADHP C[C@@H]1C[C@H](NC2CC(C[NH3+])C2)CC[NH2+]1 904355686 582635916 /nfs/dbraw/zinc/63/59/16/582635916.db2.gz QQQGUAFPNCSSLO-BZCXBAJXSA-N 2 3 197.326 0.454 20 0 ACADHP [NH3+]CC1CC([NH2+]CCCNC2CC2)C1 904358095 582636111 /nfs/dbraw/zinc/63/61/11/582636111.db2.gz HUZNNOMNQOOELX-UHFFFAOYSA-N 2 3 197.326 0.455 20 0 ACADHP [NH3+]CC1CC(NCC2([NH3+])CCC2)C1 904352777 582636205 /nfs/dbraw/zinc/63/62/05/582636205.db2.gz ALDGCMMZEIOWMU-UHFFFAOYSA-N 2 3 183.299 0.195 20 0 ACADHP [NH3+]CC1CC([NH2+][C@@H]2CCCNCC2)C1 904356760 582636220 /nfs/dbraw/zinc/63/62/20/582636220.db2.gz ZXNFWHPMYVTPCG-HSOILSAZSA-N 2 3 197.326 0.455 20 0 ACADHP N[C@@H]1CCC[C@H]([NH2+]C2CC(C[NH3+])C2)C1 904354734 582636385 /nfs/dbraw/zinc/63/63/85/582636385.db2.gz DNKWGXJQALVDOH-WIFZPCQCSA-N 2 3 197.326 0.583 20 0 ACADHP [NH3+]CC1CC([NH2+]C[C@H]2CCCNC2)C1 904354062 582636450 /nfs/dbraw/zinc/63/64/50/582636450.db2.gz VKZOOKDFWSHMRX-WHXUTIOJSA-N 2 3 197.326 0.313 20 0 ACADHP N[C@H]1CCC[C@H]([NH2+]C2CC(C[NH3+])C2)C1 904354591 582636493 /nfs/dbraw/zinc/63/64/93/582636493.db2.gz DNKWGXJQALVDOH-SEQHWMEXSA-N 2 3 197.326 0.583 20 0 ACADHP C[C@@H](C[C@@H](C)N)[NH2+]C1CC(C[NH3+])C1 904374714 582636599 /nfs/dbraw/zinc/63/65/99/582636599.db2.gz VIECECQRTFJWSU-XHHQTKHESA-N 2 3 185.315 0.439 20 0 ACADHP CC(C)([NH3+])CN1CC[C@@H](CC[NH3+])C1 904406071 582636643 /nfs/dbraw/zinc/63/66/43/582636643.db2.gz OPXSIHWXABSHPN-SECBINFHSA-N 2 3 185.315 0.394 20 0 ACADHP C[C@@H](N)C[C@@H](C)[NH2+]C1CC(C[NH3+])C1 904374713 582636891 /nfs/dbraw/zinc/63/68/91/582636891.db2.gz VIECECQRTFJWSU-LGUIWLBCSA-N 2 3 185.315 0.439 20 0 ACADHP [NH3+]CC1CC(NCC2([NH3+])CCCC2)C1 904376556 582636900 /nfs/dbraw/zinc/63/69/00/582636900.db2.gz BTTPKYVERJGLFU-UHFFFAOYSA-N 2 3 197.326 0.585 20 0 ACADHP C[C@H](N)C[C@@H](C)[NH2+]C1CC(C[NH3+])C1 904374711 582637112 /nfs/dbraw/zinc/63/71/12/582637112.db2.gz VIECECQRTFJWSU-AFWXGSBKSA-N 2 3 185.315 0.439 20 0 ACADHP CC(C)([NH3+])CN1CC[C@H](CC[NH3+])C1 904406072 582637275 /nfs/dbraw/zinc/63/72/75/582637275.db2.gz OPXSIHWXABSHPN-VIFPVBQESA-N 2 3 185.315 0.394 20 0 ACADHP C[C@@H]1C[C@@H](C[NH2+][C@H]2C[C@H](N)C2)CC[NH2+]1 906517598 582655684 /nfs/dbraw/zinc/65/56/84/582655684.db2.gz IJIPIEQQEHCVCR-LMLFDSFASA-N 2 3 197.326 0.454 20 0 ACADHP C[C@H]1C[C@H](C[NH2+][C@H]2C[C@H](N)C2)CC[NH2+]1 906517600 582655839 /nfs/dbraw/zinc/65/58/39/582655839.db2.gz IJIPIEQQEHCVCR-VLEAKVRGSA-N 2 3 197.326 0.454 20 0 ACADHP N[C@H]1C[C@H]([NH2+]CC2CC[NH2+]CC2)C1 906517745 582655863 /nfs/dbraw/zinc/65/58/63/582655863.db2.gz OOSFZIXTZQLNRH-MGCOHNPYSA-N 2 3 183.299 0.065 20 0 ACADHP C[C@@H]1C[C@H](C[NH2+][C@H]2C[C@H](N)C2)CC[NH2+]1 906517597 582655896 /nfs/dbraw/zinc/65/58/96/582655896.db2.gz IJIPIEQQEHCVCR-GWOFURMSSA-N 2 3 197.326 0.454 20 0 ACADHP N[C@H]1C[C@H]([NH2+]C2CCC([NH3+])CC2)C1 906518442 582655955 /nfs/dbraw/zinc/65/59/55/582655955.db2.gz NUTXCVBLZTVFSF-ILCXDJLASA-N 2 3 183.299 0.336 20 0 ACADHP C[C@H]1C[C@@H](C[NH2+][C@H]2C[C@H](N)C2)CC[NH2+]1 906517599 582656253 /nfs/dbraw/zinc/65/62/53/582656253.db2.gz IJIPIEQQEHCVCR-NAKRPEOUSA-N 2 3 197.326 0.454 20 0 ACADHP C[N@H+](CCCN)C1CCC([NH3+])CC1 843054729 583131432 /nfs/dbraw/zinc/13/14/32/583131432.db2.gz DKYZKNULUDDDBD-UHFFFAOYSA-N 2 3 185.315 0.537 20 0 ACADHP C[N@@H+](CCCN)C1CCC([NH3+])CC1 843054729 583131434 /nfs/dbraw/zinc/13/14/34/583131434.db2.gz DKYZKNULUDDDBD-UHFFFAOYSA-N 2 3 185.315 0.537 20 0 ACADHP [NH3+]CCCCCCN[C@H]1CCC[NH2+]C1 843128457 583131976 /nfs/dbraw/zinc/13/19/76/583131976.db2.gz JTCAMATZJRIXPH-NSHDSACASA-N 2 3 199.342 0.847 20 0 ACADHP [NH3+]CCCCCC[NH2+][C@H]1CCNC1 843128670 583132020 /nfs/dbraw/zinc/13/20/20/583132020.db2.gz KRTCZGDCOVTUPA-JTQLQIEISA-N 2 3 185.315 0.457 20 0 ACADHP C[C@@H]([NH2+]CCCCCC[NH3+])C1CNC1 843343652 583132079 /nfs/dbraw/zinc/13/20/79/583132079.db2.gz BTJQREDHUQUWCT-SNVBAGLBSA-N 2 3 199.342 0.703 20 0 ACADHP [NH3+]CCCCCCN[C@@H]1CCC[NH2+]C1 843128440 583132231 /nfs/dbraw/zinc/13/22/31/583132231.db2.gz JTCAMATZJRIXPH-LLVKDONJSA-N 2 3 199.342 0.847 20 0 ACADHP [NH3+]CCCCCC[NH2+][C@@H]1CCNC1 843128673 583132321 /nfs/dbraw/zinc/13/23/21/583132321.db2.gz KRTCZGDCOVTUPA-SNVBAGLBSA-N 2 3 185.315 0.457 20 0 ACADHP C[C@H]([NH2+]CCCCCC[NH3+])C1CNC1 843343650 583132329 /nfs/dbraw/zinc/13/23/29/583132329.db2.gz BTJQREDHUQUWCT-JTQLQIEISA-N 2 3 199.342 0.703 20 0 ACADHP [NH3+]CCCCCCN1CCC([NH3+])CC1 846213001 583152834 /nfs/dbraw/zinc/15/28/34/583152834.db2.gz AXZGOMZDYFHLHP-UHFFFAOYSA-N 2 3 199.342 0.929 20 0 ACADHP NC[C@H]1CC[N@H+](CCCCCC[NH3+])C1 846217416 583152940 /nfs/dbraw/zinc/15/29/40/583152940.db2.gz HAUJJXCXCSXFPV-LLVKDONJSA-N 2 3 199.342 0.786 20 0 ACADHP NC[C@H]1CC[N@@H+](CCCCCC[NH3+])C1 846217416 583152943 /nfs/dbraw/zinc/15/29/43/583152943.db2.gz HAUJJXCXCSXFPV-LLVKDONJSA-N 2 3 199.342 0.786 20 0 ACADHP N[C@@H]1CCC[N@H+](CCCCCC[NH3+])C1 846213161 583153053 /nfs/dbraw/zinc/15/30/53/583153053.db2.gz CCQISYIZMNBVSI-LLVKDONJSA-N 2 3 199.342 0.929 20 0 ACADHP N[C@@H]1CCC[N@@H+](CCCCCC[NH3+])C1 846213161 583153054 /nfs/dbraw/zinc/15/30/54/583153054.db2.gz CCQISYIZMNBVSI-LLVKDONJSA-N 2 3 199.342 0.929 20 0 ACADHP [NH3+]CCCCCCN1CCC[C@@H]1C[NH3+] 846217206 583153345 /nfs/dbraw/zinc/15/33/45/583153345.db2.gz CQIBMMRAUGVWMT-LLVKDONJSA-N 2 3 199.342 0.929 20 0 ACADHP NC[C@@H]1CC[N@H+](CCCCCC[NH3+])C1 846217418 583153375 /nfs/dbraw/zinc/15/33/75/583153375.db2.gz HAUJJXCXCSXFPV-NSHDSACASA-N 2 3 199.342 0.786 20 0 ACADHP NC[C@@H]1CC[N@@H+](CCCCCC[NH3+])C1 846217418 583153377 /nfs/dbraw/zinc/15/33/77/583153377.db2.gz HAUJJXCXCSXFPV-NSHDSACASA-N 2 3 199.342 0.786 20 0 ACADHP N[C@H]1CCC[N@H+](CCCCCC[NH3+])C1 846213164 583153448 /nfs/dbraw/zinc/15/34/48/583153448.db2.gz CCQISYIZMNBVSI-NSHDSACASA-N 2 3 199.342 0.929 20 0 ACADHP N[C@H]1CCC[N@@H+](CCCCCC[NH3+])C1 846213164 583153449 /nfs/dbraw/zinc/15/34/49/583153449.db2.gz CCQISYIZMNBVSI-NSHDSACASA-N 2 3 199.342 0.929 20 0 ACADHP CN(CCCCCC[NH3+])C1CC([NH3+])C1 846220151 583154024 /nfs/dbraw/zinc/15/40/24/583154024.db2.gz DSQQNBSLQBYCGX-UHFFFAOYSA-N 2 3 199.342 0.927 20 0 ACADHP C[N@H+](CCCCCC[NH3+])C1CC(N)C1 846220151 583154027 /nfs/dbraw/zinc/15/40/27/583154027.db2.gz DSQQNBSLQBYCGX-UHFFFAOYSA-N 2 3 199.342 0.927 20 0 ACADHP C[N@@H+](CCCCCC[NH3+])C1CC(N)C1 846220151 583154029 /nfs/dbraw/zinc/15/40/29/583154029.db2.gz DSQQNBSLQBYCGX-UHFFFAOYSA-N 2 3 199.342 0.927 20 0 ACADHP C[C@H](N)C[C@H](C)[NH2+]C[C@H]1C[C@H]([NH3+])C1 873256431 583371674 /nfs/dbraw/zinc/37/16/74/583371674.db2.gz NSPAVXHWEYIPMC-XKNYDFJKSA-N 2 3 185.315 0.439 20 0 ACADHP C[C@@H](C[C@@H](C)N)[NH2+]C[C@H]1C[C@H]([NH3+])C1 873256429 583371690 /nfs/dbraw/zinc/37/16/90/583371690.db2.gz NSPAVXHWEYIPMC-UTINFBMNSA-N 2 3 185.315 0.439 20 0 ACADHP C[C@H](N)C[C@@H](C)[NH2+]C[C@H]1C[C@@H]([NH3+])C1 873249955 583371717 /nfs/dbraw/zinc/37/17/17/583371717.db2.gz NSPAVXHWEYIPMC-QCLAVDOMSA-N 2 3 185.315 0.439 20 0 ACADHP N[C@@H]1CCC[C@@H]([NH2+]C[C@H]2C[C@H]([NH3+])C2)C1 873255616 583371766 /nfs/dbraw/zinc/37/17/66/583371766.db2.gz IIYXVGQPBFJLEE-GWOFURMSSA-N 2 3 197.326 0.583 20 0 ACADHP C[C@H](N)C[C@@H](C)[NH2+]C[C@H]1C[C@H]([NH3+])C1 873256427 583371775 /nfs/dbraw/zinc/37/17/75/583371775.db2.gz NSPAVXHWEYIPMC-JXUBOQSCSA-N 2 3 185.315 0.439 20 0 ACADHP NC[C@@H]1CCC[C@H]1[NH2+]C[C@H]1C[C@H]([NH3+])C1 873257919 583371912 /nfs/dbraw/zinc/37/19/12/583371912.db2.gz YWFUAECQKNITIJ-XWLWVQCSSA-N 2 3 197.326 0.441 20 0 ACADHP N[C@H]1CCC[C@H]([NH2+]C[C@H]2C[C@H]([NH3+])C2)C1 873255617 583372038 /nfs/dbraw/zinc/37/20/38/583372038.db2.gz IIYXVGQPBFJLEE-NAKRPEOUSA-N 2 3 197.326 0.583 20 0 ACADHP NC[C@H]1CCC[C@@H]1[NH2+]C[C@H]1C[C@H]([NH3+])C1 873257916 583372080 /nfs/dbraw/zinc/37/20/80/583372080.db2.gz YWFUAECQKNITIJ-DBIOUOCHSA-N 2 3 197.326 0.441 20 0 ACADHP N[C@H]1CCC[C@@H]([NH2+]C[C@H]2C[C@H]([NH3+])C2)C1 873255618 583372113 /nfs/dbraw/zinc/37/21/13/583372113.db2.gz IIYXVGQPBFJLEE-XWLWVQCSSA-N 2 3 197.326 0.583 20 0 ACADHP NC[C@@H]1CCC[C@@H]1[NH2+]C[C@H]1C[C@H]([NH3+])C1 873257918 583372187 /nfs/dbraw/zinc/37/21/87/583372187.db2.gz YWFUAECQKNITIJ-NAKRPEOUSA-N 2 3 197.326 0.441 20 0 ACADHP N[C@@H]1CCC[C@H]([NH2+]C[C@H]2C[C@H]([NH3+])C2)C1 873255615 583372199 /nfs/dbraw/zinc/37/21/99/583372199.db2.gz IIYXVGQPBFJLEE-DBIOUOCHSA-N 2 3 197.326 0.583 20 0 ACADHP NC[C@H]1CCC[C@H]1[NH2+]C[C@H]1C[C@H]([NH3+])C1 873257917 583372267 /nfs/dbraw/zinc/37/22/67/583372267.db2.gz YWFUAECQKNITIJ-GWOFURMSSA-N 2 3 197.326 0.441 20 0 ACADHP CN[C@@H]1CC[N@H+](CC2CC[NH2+]CC2)C1 307369872 168043216 /nfs/dbraw/zinc/04/32/16/168043216.db2.gz RLTVBHNDNZWUHJ-LLVKDONJSA-N 2 3 197.326 0.280 20 0 ACADHP CN[C@@H]1CC[N@@H+](CC2CC[NH2+]CC2)C1 307369872 168043219 /nfs/dbraw/zinc/04/32/19/168043219.db2.gz RLTVBHNDNZWUHJ-LLVKDONJSA-N 2 3 197.326 0.280 20 0 ACADHP CN[C@H]1CC[N@H+](CC2CC[NH2+]CC2)C1 307369873 168056675 /nfs/dbraw/zinc/05/66/75/168056675.db2.gz RLTVBHNDNZWUHJ-NSHDSACASA-N 2 3 197.326 0.280 20 0 ACADHP CN[C@H]1CC[N@@H+](CC2CC[NH2+]CC2)C1 307369873 168056677 /nfs/dbraw/zinc/05/66/77/168056677.db2.gz RLTVBHNDNZWUHJ-NSHDSACASA-N 2 3 197.326 0.280 20 0 ACADHP C[C@@H]([NH3+])C1CC[NH+](CC(C)(C)N)CC1 307515546 168361139 /nfs/dbraw/zinc/36/11/39/168361139.db2.gz PDRDZKIXOIEYQH-SECBINFHSA-N 2 3 199.342 0.783 20 0 ACADHP C[C@@H](N)CC[NH2+]CCCC[NH3+] 6036420 168362898 /nfs/dbraw/zinc/36/28/98/168362898.db2.gz PZSFTBARUSGJTA-MRVPVSSYSA-N 2 3 159.277 0.052 20 0 ACADHP [NH3+]C1CCC([NH2+]C2CCNCC2)CC1 51694504 169172014 /nfs/dbraw/zinc/17/20/14/169172014.db2.gz XWUMNAWYUFMSRI-UHFFFAOYSA-N 2 3 197.326 0.598 20 0 ACADHP [NH3+]CCCCN[C@@H]1CCC[NH2+]C1 43327092 169181800 /nfs/dbraw/zinc/18/18/00/169181800.db2.gz YGMBMRWANRHMCM-SECBINFHSA-N 2 3 171.288 0.067 20 0 ACADHP NCCC[N@@H+]1CCC2(CC[NH2+]CC2)C1 335447254 169182104 /nfs/dbraw/zinc/18/21/04/169182104.db2.gz BFRGOBFANRWJLE-UHFFFAOYSA-N 2 3 197.326 0.411 20 0 ACADHP NCCC[N@H+]1CCC2(CC[NH2+]CC2)C1 335447254 169182105 /nfs/dbraw/zinc/18/21/05/169182105.db2.gz BFRGOBFANRWJLE-UHFFFAOYSA-N 2 3 197.326 0.411 20 0 ACADHP [NH3+]CCCCN[C@H]1CCC[NH2+]C1 43327091 169182437 /nfs/dbraw/zinc/18/24/37/169182437.db2.gz YGMBMRWANRHMCM-VIFPVBQESA-N 2 3 171.288 0.067 20 0 ACADHP NC[C@@H]1CC[N@H+](CC2CC[NH2+]CC2)C1 307610391 169208558 /nfs/dbraw/zinc/20/85/58/169208558.db2.gz HJURKPRCCJKECR-NSHDSACASA-N 2 3 197.326 0.267 20 0 ACADHP NC[C@@H]1CC[N@@H+](CC2CC[NH2+]CC2)C1 307610391 169208561 /nfs/dbraw/zinc/20/85/61/169208561.db2.gz HJURKPRCCJKECR-NSHDSACASA-N 2 3 197.326 0.267 20 0 ACADHP NC[C@H]1CC[N@H+](CC2CC[NH2+]CC2)C1 307610390 169215668 /nfs/dbraw/zinc/21/56/68/169215668.db2.gz HJURKPRCCJKECR-LLVKDONJSA-N 2 3 197.326 0.267 20 0 ACADHP NC[C@H]1CC[N@@H+](CC2CC[NH2+]CC2)C1 307610390 169215670 /nfs/dbraw/zinc/21/56/70/169215670.db2.gz HJURKPRCCJKECR-LLVKDONJSA-N 2 3 197.326 0.267 20 0 ACADHP N[C@@H]1CCC[N@H+](CC[C@H]2CC[NH2+]C2)C1 335387788 169251834 /nfs/dbraw/zinc/25/18/34/169251834.db2.gz SQSYBCNNFBNVPJ-GHMZBOCLSA-N 2 3 197.326 0.409 20 0 ACADHP N[C@@H]1CCC[N@@H+](CC[C@H]2CC[NH2+]C2)C1 335387788 169251835 /nfs/dbraw/zinc/25/18/35/169251835.db2.gz SQSYBCNNFBNVPJ-GHMZBOCLSA-N 2 3 197.326 0.409 20 0 ACADHP N[C@@H]1CCC[N@H+](CC[C@@H]2CC[NH2+]C2)C1 335387791 169252107 /nfs/dbraw/zinc/25/21/07/169252107.db2.gz SQSYBCNNFBNVPJ-WDEREUQCSA-N 2 3 197.326 0.409 20 0 ACADHP N[C@@H]1CCC[N@@H+](CC[C@@H]2CC[NH2+]C2)C1 335387791 169252108 /nfs/dbraw/zinc/25/21/08/169252108.db2.gz SQSYBCNNFBNVPJ-WDEREUQCSA-N 2 3 197.326 0.409 20 0 ACADHP [NH3+][C@@H]1CCN(CC2CC[NH2+]CC2)C1 306613952 169254239 /nfs/dbraw/zinc/25/42/39/169254239.db2.gz LOAHIQCQXVFFCT-SNVBAGLBSA-N 2 3 183.299 0.019 20 0 ACADHP N[C@H]1CCC[N@H+](CC[C@@H]2CC[NH2+]C2)C1 335387790 169271786 /nfs/dbraw/zinc/27/17/86/169271786.db2.gz SQSYBCNNFBNVPJ-QWRGUYRKSA-N 2 3 197.326 0.409 20 0 ACADHP N[C@H]1CCC[N@@H+](CC[C@@H]2CC[NH2+]C2)C1 335387790 169271787 /nfs/dbraw/zinc/27/17/87/169271787.db2.gz SQSYBCNNFBNVPJ-QWRGUYRKSA-N 2 3 197.326 0.409 20 0 ACADHP N[C@H]1CCC[N@H+](CC[C@H]2CC[NH2+]C2)C1 335387789 169272639 /nfs/dbraw/zinc/27/26/39/169272639.db2.gz SQSYBCNNFBNVPJ-MNOVXSKESA-N 2 3 197.326 0.409 20 0 ACADHP N[C@H]1CCC[N@@H+](CC[C@H]2CC[NH2+]C2)C1 335387789 169272640 /nfs/dbraw/zinc/27/26/40/169272640.db2.gz SQSYBCNNFBNVPJ-MNOVXSKESA-N 2 3 197.326 0.409 20 0 ACADHP [NH3+][C@H]1CCN(CC2CC[NH2+]CC2)C1 306613951 169275349 /nfs/dbraw/zinc/27/53/49/169275349.db2.gz LOAHIQCQXVFFCT-JTQLQIEISA-N 2 3 183.299 0.019 20 0 ACADHP C[C@H]1CC2(CC[NH2+]CC2)CN1CC[NH3+] 335280578 171201666 /nfs/dbraw/zinc/20/16/66/171201666.db2.gz WINPQPRRWZIXHN-JTQLQIEISA-N 2 3 197.326 0.409 20 0 ACADHP C[C@@H]1CC2(CC[NH2+]CC2)CN1CC[NH3+] 335280579 171201693 /nfs/dbraw/zinc/20/16/93/171201693.db2.gz WINPQPRRWZIXHN-SNVBAGLBSA-N 2 3 197.326 0.409 20 0 ACADHP C[C@H]1C[C@H]([NH3+])CN1CC1CC[NH2+]CC1 631856345 347392072 /nfs/dbraw/zinc/39/20/72/347392072.db2.gz ICFJFAUWAWAZHY-ONGXEEELSA-N 2 3 197.326 0.408 20 0 ACADHP NC1CC[NH+](CC2CC[NH2+]CC2)CC1 306668513 345530912 /nfs/dbraw/zinc/53/09/12/345530912.db2.gz KHRCHKJBGFGTGV-UHFFFAOYSA-N 2 3 197.326 0.409 20 0 ACADHP C[C@H]([NH3+])C1CC[NH+](CC(C)(C)N)CC1 307515547 346085852 /nfs/dbraw/zinc/08/58/52/346085852.db2.gz PDRDZKIXOIEYQH-VIFPVBQESA-N 2 3 199.342 0.783 20 0 ACADHP CN(CC1CC[NH2+]CC1)C1CC([NH3+])C1 334869025 346368471 /nfs/dbraw/zinc/36/84/71/346368471.db2.gz OAQMXXPFTFHFES-UHFFFAOYSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@H](N)CC[NH2+][C@@H](C)CCCC[NH3+] 622044453 347236358 /nfs/dbraw/zinc/23/63/58/347236358.db2.gz GDSSBHLPLQROQA-UWVGGRQHSA-N 2 3 187.331 0.831 20 0 ACADHP C[C@H](N)CC[NH2+][C@H](C)CCCC[NH3+] 622044454 347236682 /nfs/dbraw/zinc/23/66/82/347236682.db2.gz GDSSBHLPLQROQA-VHSXEESVSA-N 2 3 187.331 0.831 20 0 ACADHP [NH3+]CC1CCC([NH2+][C@@H]2CCNC2)CC1 629555226 347349885 /nfs/dbraw/zinc/34/98/85/347349885.db2.gz SHSNZXXCPRQMNI-VQXHTEKXSA-N 2 3 197.326 0.455 20 0 ACADHP C[C@H](CCCC[NH3+])[NH2+][C@@H]1CCNC1 629555285 347349955 /nfs/dbraw/zinc/34/99/55/347349955.db2.gz UHFMRQXIKWGZFU-NXEZZACHSA-N 2 3 185.315 0.455 20 0 ACADHP C[C@@H](CCCC[NH3+])[NH2+][C@@H]1CCNC1 629555286 347350106 /nfs/dbraw/zinc/35/01/06/347350106.db2.gz UHFMRQXIKWGZFU-VHSXEESVSA-N 2 3 185.315 0.455 20 0 ACADHP C[C@H]1C[C@H](C[NH2+][C@@H]2CCNC2)CC[NH2+]1 629673954 347355644 /nfs/dbraw/zinc/35/56/44/347355644.db2.gz RCTOZCZDLKYCEA-HBNTYKKESA-N 2 3 197.326 0.326 20 0 ACADHP C[C@@H]1C[C@H](C[NH2+][C@@H]2CCNC2)CC[NH2+]1 629673953 347355743 /nfs/dbraw/zinc/35/57/43/347355743.db2.gz RCTOZCZDLKYCEA-GMTAPVOTSA-N 2 3 197.326 0.326 20 0 ACADHP C[C@H]1C[C@@H](C[NH2+][C@@H]2CCNC2)CC[NH2+]1 629673952 347355763 /nfs/dbraw/zinc/35/57/63/347355763.db2.gz RCTOZCZDLKYCEA-GARJFASQSA-N 2 3 197.326 0.326 20 0 ACADHP C[C@@H]1C[C@@H](C[NH2+][C@@H]2CCNC2)CC[NH2+]1 629673955 347355798 /nfs/dbraw/zinc/35/57/98/347355798.db2.gz RCTOZCZDLKYCEA-OUAUKWLOSA-N 2 3 197.326 0.326 20 0 ACADHP C[C@@H]1C[C@H]([NH3+])CN1CC1CC[NH2+]CC1 631856343 347391726 /nfs/dbraw/zinc/39/17/26/347391726.db2.gz ICFJFAUWAWAZHY-KOLCDFICSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@H]1C[C@@H]([NH3+])CN1CC1CC[NH2+]CC1 631856342 347391844 /nfs/dbraw/zinc/39/18/44/347391844.db2.gz ICFJFAUWAWAZHY-GXSJLCMTSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@@H]1C[C@@H]([NH3+])CN1CC1CC[NH2+]CC1 631856344 347392001 /nfs/dbraw/zinc/39/20/01/347392001.db2.gz ICFJFAUWAWAZHY-MWLCHTKSSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@@H]1C[C@H]([NH3+])CN1CC[C@@H]1CC[NH2+]C1 631861404 347392264 /nfs/dbraw/zinc/39/22/64/347392264.db2.gz ASHDMQDKMWMUJV-VWYCJHECSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@@H]1C[C@@H]([NH3+])CN1CC[C@@H]1CC[NH2+]C1 631861403 347392759 /nfs/dbraw/zinc/39/27/59/347392759.db2.gz ASHDMQDKMWMUJV-OUAUKWLOSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@@H]1C[C@@H]([NH3+])CN1CC[C@H]1CC[NH2+]C1 631861401 347392804 /nfs/dbraw/zinc/39/28/04/347392804.db2.gz ASHDMQDKMWMUJV-GMTAPVOTSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@@H]1C[C@H]([NH3+])CN1CC[C@H]1CC[NH2+]C1 631861402 347392818 /nfs/dbraw/zinc/39/28/18/347392818.db2.gz ASHDMQDKMWMUJV-MXWKQRLJSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@H](CCCC[NH3+])N[C@@H]1CCC[NH2+]C1 643497173 352970976 /nfs/dbraw/zinc/97/09/76/352970976.db2.gz KHCHROOVGBFAMH-GHMZBOCLSA-N 2 3 199.342 0.846 20 0 ACADHP C[C@@H](CCCC[NH3+])N[C@@H]1CCC[NH2+]C1 643497176 352970987 /nfs/dbraw/zinc/97/09/87/352970987.db2.gz KHCHROOVGBFAMH-WDEREUQCSA-N 2 3 199.342 0.846 20 0 ACADHP C[C@@H](CCCC[NH3+])N[C@H]1CCC[NH2+]C1 643497175 352971231 /nfs/dbraw/zinc/97/12/31/352971231.db2.gz KHCHROOVGBFAMH-QWRGUYRKSA-N 2 3 199.342 0.846 20 0 ACADHP C[C@H](CCCC[NH3+])N[C@H]1CCC[NH2+]C1 643497174 352971322 /nfs/dbraw/zinc/97/13/22/352971322.db2.gz KHCHROOVGBFAMH-MNOVXSKESA-N 2 3 199.342 0.846 20 0 ACADHP C[C@@H](CCCC[NH3+])NCC[NH2+]C1CC1 643508131 352980556 /nfs/dbraw/zinc/98/05/56/352980556.db2.gz MYMCQGYPXAHHSK-JTQLQIEISA-N 2 3 199.342 0.846 20 0 ACADHP C[C@H](CCCC[NH3+])NCC[NH2+]C1CC1 643508132 352980660 /nfs/dbraw/zinc/98/06/60/352980660.db2.gz MYMCQGYPXAHHSK-SNVBAGLBSA-N 2 3 199.342 0.846 20 0 ACADHP C[C@@H]1CN(CC2CC[NH2+]CC2)C[C@H]1[NH3+] 307137721 375466116 /nfs/dbraw/zinc/46/61/16/375466116.db2.gz XTHSEPRKMPOJMT-MWLCHTKSSA-N 2 3 197.326 0.265 20 0 ACADHP C[C@@H]1C[C@@H](CN2CC[C@@H]([NH3+])C2)CC[NH2+]1 647481062 375646293 /nfs/dbraw/zinc/64/62/93/375646293.db2.gz YWGWUOFTCHTSMI-OUAUKWLOSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@@H]1C[C@H](CN2CC[C@@H]([NH3+])C2)CC[NH2+]1 647481060 375646511 /nfs/dbraw/zinc/64/65/11/375646511.db2.gz YWGWUOFTCHTSMI-GMTAPVOTSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@H]1C[C@@H](CN2CC[C@@H]([NH3+])C2)CC[NH2+]1 647481059 375646536 /nfs/dbraw/zinc/64/65/36/375646536.db2.gz YWGWUOFTCHTSMI-GARJFASQSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@H]1C[C@H](CN2CC[C@@H]([NH3+])C2)CC[NH2+]1 647481061 375646758 /nfs/dbraw/zinc/64/67/58/375646758.db2.gz YWGWUOFTCHTSMI-HBNTYKKESA-N 2 3 197.326 0.408 20 0 ACADHP C[C@H]1C[C@H](CN2CC[C@H]([NH3+])C2)CC[NH2+]1 647486753 375647417 /nfs/dbraw/zinc/64/74/17/375647417.db2.gz YWGWUOFTCHTSMI-AXFHLTTASA-N 2 3 197.326 0.408 20 0 ACADHP C[C@@H]([NH3+])C1CCN(CCC[NH3+])CC1 647491816 375647471 /nfs/dbraw/zinc/64/74/71/375647471.db2.gz PWBLMACAXGNAQB-SECBINFHSA-N 2 3 185.315 0.394 20 0 ACADHP C[C@@H]([NH3+])C1CC[NH+](CCCN)CC1 647491816 375647476 /nfs/dbraw/zinc/64/74/76/375647476.db2.gz PWBLMACAXGNAQB-SECBINFHSA-N 2 3 185.315 0.394 20 0 ACADHP C[C@H]1C[C@@H](CN2CC[C@H]([NH3+])C2)CC[NH2+]1 647486754 375647514 /nfs/dbraw/zinc/64/75/14/375647514.db2.gz YWGWUOFTCHTSMI-DCAQKATOSA-N 2 3 197.326 0.408 20 0 ACADHP C[NH2+]CC1CCN(CCC[NH3+])CC1 647494213 375647593 /nfs/dbraw/zinc/64/75/93/375647593.db2.gz GGCXCJLROURNHQ-UHFFFAOYSA-N 2 3 185.315 0.267 20 0 ACADHP C[C@H]([NH3+])C1CCN(CCC[NH3+])CC1 647491817 375647969 /nfs/dbraw/zinc/64/79/69/375647969.db2.gz PWBLMACAXGNAQB-VIFPVBQESA-N 2 3 185.315 0.394 20 0 ACADHP C[C@H]([NH3+])C1CC[NH+](CCCN)CC1 647491817 375647973 /nfs/dbraw/zinc/64/79/73/375647973.db2.gz PWBLMACAXGNAQB-VIFPVBQESA-N 2 3 185.315 0.394 20 0 ACADHP C[C@@H]1C[C@@H](CN2CC[C@H]([NH3+])C2)CC[NH2+]1 647486756 375648073 /nfs/dbraw/zinc/64/80/73/375648073.db2.gz YWGWUOFTCHTSMI-VWYCJHECSA-N 2 3 197.326 0.408 20 0 ACADHP C[C@@H]1C[C@H](CN2CC[C@H]([NH3+])C2)CC[NH2+]1 647486755 375648254 /nfs/dbraw/zinc/64/82/54/375648254.db2.gz YWGWUOFTCHTSMI-MXWKQRLJSA-N 2 3 197.326 0.408 20 0 ACADHP [NH3+]CCCN1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 647511872 375648616 /nfs/dbraw/zinc/64/86/16/375648616.db2.gz OFFJOXNPNFNZOK-HBNTYKKESA-N 2 3 197.326 0.394 20 0 ACADHP C[C@@H]1C[C@@H](C[N@H+](C)CCCN)CC[NH2+]1 647497028 375648646 /nfs/dbraw/zinc/64/86/46/375648646.db2.gz WXCGFTKWKLCKLO-MNOVXSKESA-N 2 3 199.342 0.655 20 0 ACADHP C[C@@H]1C[C@@H](C[N@@H+](C)CCCN)CC[NH2+]1 647497028 375648650 /nfs/dbraw/zinc/64/86/50/375648650.db2.gz WXCGFTKWKLCKLO-MNOVXSKESA-N 2 3 199.342 0.655 20 0 ACADHP C[C@@H]1C[C@@H](CN(C)CCC[NH3+])CC[NH2+]1 647497028 375648653 /nfs/dbraw/zinc/64/86/53/375648653.db2.gz WXCGFTKWKLCKLO-MNOVXSKESA-N 2 3 199.342 0.655 20 0 ACADHP [NH3+]CCCN1C[C@H]2[C@@H]([NH3+])CCC[C@H]2C1 647511869 375648803 /nfs/dbraw/zinc/64/88/03/375648803.db2.gz OFFJOXNPNFNZOK-AXFHLTTASA-N 2 3 197.326 0.394 20 0 ACADHP C[C@H]1C[C@H](C[N@H+](C)CCCN)CC[NH2+]1 647497030 375648912 /nfs/dbraw/zinc/64/89/12/375648912.db2.gz WXCGFTKWKLCKLO-WDEREUQCSA-N 2 3 199.342 0.655 20 0 ACADHP C[C@H]1C[C@H](C[N@@H+](C)CCCN)CC[NH2+]1 647497030 375648920 /nfs/dbraw/zinc/64/89/20/375648920.db2.gz WXCGFTKWKLCKLO-WDEREUQCSA-N 2 3 199.342 0.655 20 0 ACADHP C[C@H]1C[C@H](CN(C)CCC[NH3+])CC[NH2+]1 647497030 375648924 /nfs/dbraw/zinc/64/89/24/375648924.db2.gz WXCGFTKWKLCKLO-WDEREUQCSA-N 2 3 199.342 0.655 20 0 ACADHP CC[NH2+]CC1CCN(CCC[NH3+])CC1 647502905 375648978 /nfs/dbraw/zinc/64/89/78/375648978.db2.gz WDSJIMFPASQQQA-UHFFFAOYSA-N 2 3 199.342 0.657 20 0 ACADHP C[C@@H]1C[C@H](C[N@H+](C)CCCN)CC[NH2+]1 647497027 375649055 /nfs/dbraw/zinc/64/90/55/375649055.db2.gz WXCGFTKWKLCKLO-GHMZBOCLSA-N 2 3 199.342 0.655 20 0 ACADHP C[C@@H]1C[C@H](C[N@@H+](C)CCCN)CC[NH2+]1 647497027 375649062 /nfs/dbraw/zinc/64/90/62/375649062.db2.gz WXCGFTKWKLCKLO-GHMZBOCLSA-N 2 3 199.342 0.655 20 0 ACADHP C[C@@H]1C[C@H](CN(C)CCC[NH3+])CC[NH2+]1 647497027 375649068 /nfs/dbraw/zinc/64/90/68/375649068.db2.gz WXCGFTKWKLCKLO-GHMZBOCLSA-N 2 3 199.342 0.655 20 0 ACADHP [NH3+]CCCN1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 647511871 375649217 /nfs/dbraw/zinc/64/92/17/375649217.db2.gz OFFJOXNPNFNZOK-GARJFASQSA-N 2 3 197.326 0.394 20 0 ACADHP [NH3+]CCCN1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 647511870 375649491 /nfs/dbraw/zinc/64/94/91/375649491.db2.gz OFFJOXNPNFNZOK-DCAQKATOSA-N 2 3 197.326 0.394 20 0 ACADHP C[NH2+]CCC1CCN(CCC[NH3+])CC1 647509968 375649548 /nfs/dbraw/zinc/64/95/48/375649548.db2.gz PTQWTJCIWGMPFK-UHFFFAOYSA-N 2 3 199.342 0.657 20 0 ACADHP C[C@H]1C[C@@H](C[N@H+](C)CCCN)CC[NH2+]1 647497029 375649767 /nfs/dbraw/zinc/64/97/67/375649767.db2.gz WXCGFTKWKLCKLO-QWRGUYRKSA-N 2 3 199.342 0.655 20 0 ACADHP C[C@H]1C[C@@H](C[N@@H+](C)CCCN)CC[NH2+]1 647497029 375649771 /nfs/dbraw/zinc/64/97/71/375649771.db2.gz WXCGFTKWKLCKLO-QWRGUYRKSA-N 2 3 199.342 0.655 20 0 ACADHP C[C@H]1C[C@@H](CN(C)CCC[NH3+])CC[NH2+]1 647497029 375649775 /nfs/dbraw/zinc/64/97/75/375649775.db2.gz WXCGFTKWKLCKLO-QWRGUYRKSA-N 2 3 199.342 0.655 20 0 ACADHP [NH3+]CCCN1CCC[C@@H](CC[NH3+])C1 647535803 375652881 /nfs/dbraw/zinc/65/28/81/375652881.db2.gz POKGLEAVXSYFQV-JTQLQIEISA-N 2 3 185.315 0.396 20 0 ACADHP NCCC[N@@H+]1CCC[C@@H](CC[NH3+])C1 647535803 375652883 /nfs/dbraw/zinc/65/28/83/375652883.db2.gz POKGLEAVXSYFQV-JTQLQIEISA-N 2 3 185.315 0.396 20 0 ACADHP NCCC[N@H+]1CCC[C@@H](CC[NH3+])C1 647535803 375652887 /nfs/dbraw/zinc/65/28/87/375652887.db2.gz POKGLEAVXSYFQV-JTQLQIEISA-N 2 3 185.315 0.396 20 0 ACADHP [NH3+]CCCN1CCC[C@H](CC[NH3+])C1 647535804 375653157 /nfs/dbraw/zinc/65/31/57/375653157.db2.gz POKGLEAVXSYFQV-SNVBAGLBSA-N 2 3 185.315 0.396 20 0 ACADHP NCCC[N@@H+]1CCC[C@H](CC[NH3+])C1 647535804 375653159 /nfs/dbraw/zinc/65/31/59/375653159.db2.gz POKGLEAVXSYFQV-SNVBAGLBSA-N 2 3 185.315 0.396 20 0 ACADHP NCCC[N@H+]1CCC[C@H](CC[NH3+])C1 647535804 375653163 /nfs/dbraw/zinc/65/31/63/375653163.db2.gz POKGLEAVXSYFQV-SNVBAGLBSA-N 2 3 185.315 0.396 20 0 ACADHP C[NH2+]CCN[C@@H]1CC[C@@H]2C[NH2+]C[C@H]2C1 647546448 375655673 /nfs/dbraw/zinc/65/56/73/375655673.db2.gz KRRSYPWLVYXPPM-GMTAPVOTSA-N 2 3 197.326 0.184 20 0 ACADHP C[NH2+]CCN[C@@H]1CC[C@H]2C[NH2+]C[C@H]2C1 647546449 375655758 /nfs/dbraw/zinc/65/57/58/375655758.db2.gz KRRSYPWLVYXPPM-HBNTYKKESA-N 2 3 197.326 0.184 20 0 ACADHP C1C[NH2+]C[C@H](NCC[C@@H]2CC[NH2+]C2)C1 647546468 375655771 /nfs/dbraw/zinc/65/57/71/375655771.db2.gz LKDOKPFVKJGUAC-WDEREUQCSA-N 2 3 197.326 0.328 20 0 ACADHP C[NH2+]CCN[C@@H]1CC[C@H]2C[NH2+]C[C@@H]2C1 647546447 375656017 /nfs/dbraw/zinc/65/60/17/375656017.db2.gz KRRSYPWLVYXPPM-GARJFASQSA-N 2 3 197.326 0.184 20 0 ACADHP C1C[NH2+]C[C@@H](NCC[C@@H]2CC[NH2+]C2)C1 647546467 375656075 /nfs/dbraw/zinc/65/60/75/375656075.db2.gz LKDOKPFVKJGUAC-QWRGUYRKSA-N 2 3 197.326 0.328 20 0 ACADHP C1CN[C@@H](C[NH2+]CC2CC[NH2+]CC2)C1 647546546 375656124 /nfs/dbraw/zinc/65/61/24/375656124.db2.gz OSMYCBXTBLQLKE-LLVKDONJSA-N 2 3 197.326 0.328 20 0 ACADHP C1C[NH2+]C[C@H](NCC[C@H]2CC[NH2+]C2)C1 647546465 375656142 /nfs/dbraw/zinc/65/61/42/375656142.db2.gz LKDOKPFVKJGUAC-GHMZBOCLSA-N 2 3 197.326 0.328 20 0 ACADHP C1C[NH2+]C[C@@H](NCC[C@H]2CC[NH2+]C2)C1 647546466 375656256 /nfs/dbraw/zinc/65/62/56/375656256.db2.gz LKDOKPFVKJGUAC-MNOVXSKESA-N 2 3 197.326 0.328 20 0 ACADHP C[NH2+]CCN[C@@H]1CC[C@@H]2C[NH2+]C[C@@H]2C1 647546450 375656389 /nfs/dbraw/zinc/65/63/89/375656389.db2.gz KRRSYPWLVYXPPM-OUAUKWLOSA-N 2 3 197.326 0.184 20 0 ACADHP C1CN[C@H](C[NH2+]CC2CC[NH2+]CC2)C1 647546547 375656405 /nfs/dbraw/zinc/65/64/05/375656405.db2.gz OSMYCBXTBLQLKE-NSHDSACASA-N 2 3 197.326 0.328 20 0 ACADHP CNCCC[NH2+]CC1CC[NH2+]CC1 647546339 375656510 /nfs/dbraw/zinc/65/65/10/375656510.db2.gz GYGMENKKVDIYPF-UHFFFAOYSA-N 2 3 185.315 0.185 20 0 ACADHP C[C@@H](CCN)[NH2+]CC1CC[NH2+]CC1 647546771 375657019 /nfs/dbraw/zinc/65/70/19/375657019.db2.gz APVPODLFXGNVMR-VIFPVBQESA-N 2 3 185.315 0.313 20 0 ACADHP C[C@@H](CN)C[NH2+]CC1CC[NH2+]CC1 647546795 375657026 /nfs/dbraw/zinc/65/70/26/375657026.db2.gz BMVUSJWEEXATJY-VIFPVBQESA-N 2 3 185.315 0.170 20 0 ACADHP C[C@H](CCN)[NH2+]CC1CC[NH2+]CC1 647546770 375657117 /nfs/dbraw/zinc/65/71/17/375657117.db2.gz APVPODLFXGNVMR-SECBINFHSA-N 2 3 185.315 0.313 20 0 ACADHP C[C@H](CN)C[NH2+]CC1CC[NH2+]CC1 647546794 375657535 /nfs/dbraw/zinc/65/75/35/375657535.db2.gz BMVUSJWEEXATJY-SECBINFHSA-N 2 3 185.315 0.170 20 0 ACADHP CC[NH2+][C@H](C)CNCC1CC[NH2+]CC1 647547363 375660130 /nfs/dbraw/zinc/66/01/30/375660130.db2.gz UJVUAOYWMYMIDC-SNVBAGLBSA-N 2 3 199.342 0.574 20 0 ACADHP C[C@@H](CCC[NH3+])N[C@H]1CCC[NH2+]C1 647548150 375660642 /nfs/dbraw/zinc/66/06/42/375660642.db2.gz WRGMOZGPFFXWNH-UWVGGRQHSA-N 2 3 185.315 0.455 20 0 ACADHP C[C@@H](CCC[NH3+])N[C@@H]1CCC[NH2+]C1 647548151 375660669 /nfs/dbraw/zinc/66/06/69/375660669.db2.gz WRGMOZGPFFXWNH-VHSXEESVSA-N 2 3 185.315 0.455 20 0 ACADHP C[C@H](CCC[NH3+])N[C@@H]1CCC[NH2+]C1 647548149 375661379 /nfs/dbraw/zinc/66/13/79/375661379.db2.gz WRGMOZGPFFXWNH-NXEZZACHSA-N 2 3 185.315 0.455 20 0 ACADHP C[C@H](CCC[NH3+])N[C@H]1CCC[NH2+]C1 647548152 375661412 /nfs/dbraw/zinc/66/14/12/375661412.db2.gz WRGMOZGPFFXWNH-ZJUUUORDSA-N 2 3 185.315 0.455 20 0 ACADHP [NH3+]C1CCN(CC[C@H]2CC[NH2+]C2)CC1 647811309 375667981 /nfs/dbraw/zinc/66/79/81/375667981.db2.gz HEQGVBLDWIVPAW-SNVBAGLBSA-N 2 3 197.326 0.409 20 0 ACADHP C[C@H](N)C[C@@H](C)[NH2+]CC1CC[NH2+]CC1 647552335 375662052 /nfs/dbraw/zinc/66/20/52/375662052.db2.gz SJCGHAILHPNHAD-VHSXEESVSA-N 2 3 199.342 0.701 20 0 ACADHP C[C@@H](C[C@@H](C)N)[NH2+]CC1CC[NH2+]CC1 647552336 375662096 /nfs/dbraw/zinc/66/20/96/375662096.db2.gz SJCGHAILHPNHAD-ZJUUUORDSA-N 2 3 199.342 0.701 20 0 ACADHP C[C@H](N)C[C@H](C)[NH2+]CC1CC[NH2+]CC1 647552334 375662132 /nfs/dbraw/zinc/66/21/32/375662132.db2.gz SJCGHAILHPNHAD-UWVGGRQHSA-N 2 3 199.342 0.701 20 0 ACADHP C[NH2+]CCCN(C)CC1CC[NH2+]CC1 647552307 375662325 /nfs/dbraw/zinc/66/23/25/375662325.db2.gz QHLZJWMWBDXIPK-UHFFFAOYSA-N 2 3 199.342 0.527 20 0 ACADHP CNCCC[N@H+](C)CC1CC[NH2+]CC1 647552307 375662333 /nfs/dbraw/zinc/66/23/33/375662333.db2.gz QHLZJWMWBDXIPK-UHFFFAOYSA-N 2 3 199.342 0.527 20 0 ACADHP CNCCC[N@@H+](C)CC1CC[NH2+]CC1 647552307 375662341 /nfs/dbraw/zinc/66/23/41/375662341.db2.gz QHLZJWMWBDXIPK-UHFFFAOYSA-N 2 3 199.342 0.527 20 0 ACADHP C[C@@H](N)C[C@@H](C)[NH2+]CC1CC[NH2+]CC1 647552333 375662414 /nfs/dbraw/zinc/66/24/14/375662414.db2.gz SJCGHAILHPNHAD-NXEZZACHSA-N 2 3 199.342 0.701 20 0 ACADHP C[C@@H](C[C@@H](C)N)[NH2+]C1CCC([NH3+])CC1 647552290 375662426 /nfs/dbraw/zinc/66/24/26/375662426.db2.gz PGUJKENJVBQIOB-MFQSTILNSA-N 2 3 199.342 0.972 20 0 ACADHP C[C@H](N)C[C@@H](C)[NH2+]C1CCC([NH3+])CC1 647552289 375662801 /nfs/dbraw/zinc/66/28/01/375662801.db2.gz PGUJKENJVBQIOB-IZUQBHJASA-N 2 3 199.342 0.972 20 0 ACADHP C[C@H](N)C[C@H](C)[NH2+]C1CCC([NH3+])CC1 647552292 375662951 /nfs/dbraw/zinc/66/29/51/375662951.db2.gz PGUJKENJVBQIOB-SAAXCQNUSA-N 2 3 199.342 0.972 20 0 ACADHP C[C@@H](N)C[C@@H](C)[NH2+]C1CCC([NH3+])CC1 647552291 375663022 /nfs/dbraw/zinc/66/30/22/375663022.db2.gz PGUJKENJVBQIOB-NKVNRFPTSA-N 2 3 199.342 0.972 20 0 ACADHP NC[C@H]1CC[N@H+](CC[C@H]2CC[NH2+]C2)C1 647830418 375667828 /nfs/dbraw/zinc/66/78/28/375667828.db2.gz IWEAAAFMTZWPQG-GHMZBOCLSA-N 2 3 197.326 0.267 20 0 ACADHP NC[C@H]1CC[N@@H+](CC[C@H]2CC[NH2+]C2)C1 647830418 375667831 /nfs/dbraw/zinc/66/78/31/375667831.db2.gz IWEAAAFMTZWPQG-GHMZBOCLSA-N 2 3 197.326 0.267 20 0 ACADHP [NH3+]C1CCN(CC[C@@H]2CC[NH2+]C2)CC1 647811308 375667843 /nfs/dbraw/zinc/66/78/43/375667843.db2.gz HEQGVBLDWIVPAW-JTQLQIEISA-N 2 3 197.326 0.409 20 0 ACADHP NC[C@@H]1CC[N@H+](CC[C@H]2CC[NH2+]C2)C1 647830419 375668045 /nfs/dbraw/zinc/66/80/45/375668045.db2.gz IWEAAAFMTZWPQG-MNOVXSKESA-N 2 3 197.326 0.267 20 0 ACADHP NC[C@@H]1CC[N@@H+](CC[C@H]2CC[NH2+]C2)C1 647830419 375668049 /nfs/dbraw/zinc/66/80/49/375668049.db2.gz IWEAAAFMTZWPQG-MNOVXSKESA-N 2 3 197.326 0.267 20 0 ACADHP NC[C@@H]1CC[N@H+](CC[C@@H]2CC[NH2+]C2)C1 647830420 375668903 /nfs/dbraw/zinc/66/89/03/375668903.db2.gz IWEAAAFMTZWPQG-QWRGUYRKSA-N 2 3 197.326 0.267 20 0 ACADHP NC[C@@H]1CC[N@@H+](CC[C@@H]2CC[NH2+]C2)C1 647830420 375668904 /nfs/dbraw/zinc/66/89/04/375668904.db2.gz IWEAAAFMTZWPQG-QWRGUYRKSA-N 2 3 197.326 0.267 20 0 ACADHP C[N@H+](CCCN)CC[C@@H]1CC[NH2+]C1 647847122 375668962 /nfs/dbraw/zinc/66/89/62/375668962.db2.gz ADHFBNKTONHDMJ-JTQLQIEISA-N 2 3 185.315 0.267 20 0 ACADHP C[N@@H+](CCCN)CC[C@@H]1CC[NH2+]C1 647847122 375668965 /nfs/dbraw/zinc/66/89/65/375668965.db2.gz ADHFBNKTONHDMJ-JTQLQIEISA-N 2 3 185.315 0.267 20 0 ACADHP CN(CCC[NH3+])CC[C@@H]1CC[NH2+]C1 647847122 375668966 /nfs/dbraw/zinc/66/89/66/375668966.db2.gz ADHFBNKTONHDMJ-JTQLQIEISA-N 2 3 185.315 0.267 20 0 ACADHP NC[C@H]1CC[N@H+](CC[C@@H]2CC[NH2+]C2)C1 647830421 375669104 /nfs/dbraw/zinc/66/91/04/375669104.db2.gz IWEAAAFMTZWPQG-WDEREUQCSA-N 2 3 197.326 0.267 20 0 ACADHP NC[C@H]1CC[N@@H+](CC[C@@H]2CC[NH2+]C2)C1 647830421 375669109 /nfs/dbraw/zinc/66/91/09/375669109.db2.gz IWEAAAFMTZWPQG-WDEREUQCSA-N 2 3 197.326 0.267 20 0 ACADHP C[N@H+](CCCN)CC[C@H]1CC[NH2+]C1 647847123 375669477 /nfs/dbraw/zinc/66/94/77/375669477.db2.gz ADHFBNKTONHDMJ-SNVBAGLBSA-N 2 3 185.315 0.267 20 0 ACADHP C[N@@H+](CCCN)CC[C@H]1CC[NH2+]C1 647847123 375669483 /nfs/dbraw/zinc/66/94/83/375669483.db2.gz ADHFBNKTONHDMJ-SNVBAGLBSA-N 2 3 185.315 0.267 20 0 ACADHP CN(CCC[NH3+])CC[C@H]1CC[NH2+]C1 647847123 375669485 /nfs/dbraw/zinc/66/94/85/375669485.db2.gz ADHFBNKTONHDMJ-SNVBAGLBSA-N 2 3 185.315 0.267 20 0 ACADHP C[N@H+](CCCN)CC[C@@H]1CCC[NH2+]C1 647847246 375670318 /nfs/dbraw/zinc/67/03/18/375670318.db2.gz IVMUPDKPKPFRKJ-NSHDSACASA-N 2 3 199.342 0.657 20 0 ACADHP C[N@@H+](CCCN)CC[C@@H]1CCC[NH2+]C1 647847246 375670321 /nfs/dbraw/zinc/67/03/21/375670321.db2.gz IVMUPDKPKPFRKJ-NSHDSACASA-N 2 3 199.342 0.657 20 0 ACADHP CN(CCC[NH3+])CC[C@@H]1CCC[NH2+]C1 647847246 375670323 /nfs/dbraw/zinc/67/03/23/375670323.db2.gz IVMUPDKPKPFRKJ-NSHDSACASA-N 2 3 199.342 0.657 20 0 ACADHP [NH3+]C[C@H]1CCCN1CC[C@@H]1CC[NH2+]C1 647853439 375670356 /nfs/dbraw/zinc/67/03/56/375670356.db2.gz NSPQUWIFBOALNT-WDEREUQCSA-N 2 3 197.326 0.409 20 0 ACADHP [NH3+]C[C@H]1CCCN1CC[C@H]1CC[NH2+]C1 647853436 375670397 /nfs/dbraw/zinc/67/03/97/375670397.db2.gz NSPQUWIFBOALNT-GHMZBOCLSA-N 2 3 197.326 0.409 20 0 ACADHP C[N@H+](CCCN)CC[C@H]1CCC[NH2+]C1 647847245 375670688 /nfs/dbraw/zinc/67/06/88/375670688.db2.gz IVMUPDKPKPFRKJ-LLVKDONJSA-N 2 3 199.342 0.657 20 0 ACADHP C[N@@H+](CCCN)CC[C@H]1CCC[NH2+]C1 647847245 375670692 /nfs/dbraw/zinc/67/06/92/375670692.db2.gz IVMUPDKPKPFRKJ-LLVKDONJSA-N 2 3 199.342 0.657 20 0 ACADHP CN(CCC[NH3+])CC[C@H]1CCC[NH2+]C1 647847245 375670698 /nfs/dbraw/zinc/67/06/98/375670698.db2.gz IVMUPDKPKPFRKJ-LLVKDONJSA-N 2 3 199.342 0.657 20 0 ACADHP CN(CC[C@H]1CC[NH2+]C1)C1CC([NH3+])C1 647982641 375681733 /nfs/dbraw/zinc/68/17/33/375681733.db2.gz MOJQJXNUJAMKOF-KPPDAEKUSA-N 2 3 197.326 0.408 20 0 ACADHP C[N@H+](CC[C@H]1CC[NH2+]C1)C1CC(N)C1 647982641 375681737 /nfs/dbraw/zinc/68/17/37/375681737.db2.gz MOJQJXNUJAMKOF-KPPDAEKUSA-N 2 3 197.326 0.408 20 0 ACADHP C[N@@H+](CC[C@H]1CC[NH2+]C1)C1CC(N)C1 647982641 375681740 /nfs/dbraw/zinc/68/17/40/375681740.db2.gz MOJQJXNUJAMKOF-KPPDAEKUSA-N 2 3 197.326 0.408 20 0 ACADHP CN(CC[C@@H]1CC[NH2+]C1)C1CC([NH3+])C1 647982642 375682464 /nfs/dbraw/zinc/68/24/64/375682464.db2.gz MOJQJXNUJAMKOF-WHXUTIOJSA-N 2 3 197.326 0.408 20 0 ACADHP C[N@H+](CC[C@@H]1CC[NH2+]C1)C1CC(N)C1 647982642 375682466 /nfs/dbraw/zinc/68/24/66/375682466.db2.gz MOJQJXNUJAMKOF-WHXUTIOJSA-N 2 3 197.326 0.408 20 0 ACADHP C[N@@H+](CC[C@@H]1CC[NH2+]C1)C1CC(N)C1 647982642 375682468 /nfs/dbraw/zinc/68/24/68/375682468.db2.gz MOJQJXNUJAMKOF-WHXUTIOJSA-N 2 3 197.326 0.408 20 0 ACADHP C[NH2+]CCCN1CCC(CC[NH3+])CC1 652359953 409356259 /nfs/dbraw/zinc/35/62/59/409356259.db2.gz MUAZRXKYUDMIOA-UHFFFAOYSA-N 2 3 199.342 0.657 20 0 ACADHP C[C@H](CCC[NH3+])[NH2+][C@@H]1CCC[C@H](N)C1 656193029 409423977 /nfs/dbraw/zinc/42/39/77/409423977.db2.gz IYYYHMDRXARNDO-OUAUKWLOSA-N 2 3 199.342 0.973 20 0 ACADHP C[C@H](CCC[NH3+])[NH2+][C@@H]1CCC[C@@H](N)C1 656193027 409424070 /nfs/dbraw/zinc/42/40/70/409424070.db2.gz IYYYHMDRXARNDO-GMTAPVOTSA-N 2 3 199.342 0.973 20 0 ACADHP C[C@H](CCC[NH3+])[NH2+][C@H]1CCC[C@@H](N)C1 656193028 409425134 /nfs/dbraw/zinc/42/51/34/409425134.db2.gz IYYYHMDRXARNDO-MXWKQRLJSA-N 2 3 199.342 0.973 20 0 ACADHP C[C@H](CCC[NH3+])[NH2+][C@H]1CCC[C@H](N)C1 656193030 409425143 /nfs/dbraw/zinc/42/51/43/409425143.db2.gz IYYYHMDRXARNDO-VWYCJHECSA-N 2 3 199.342 0.973 20 0 ACADHP C1CC([NH2+]CC2CC[NH2+]CC2)CCN1 102252002 409448288 /nfs/dbraw/zinc/44/82/88/409448288.db2.gz XRTGXVDKNIUEBO-UHFFFAOYSA-N 2 3 197.326 0.328 20 0 ACADHP [NH3+]CC1CCC([NH2+][C@H]2CCNC2)CC1 656788190 409450138 /nfs/dbraw/zinc/45/01/38/409450138.db2.gz SHSNZXXCPRQMNI-ILDUYXDCSA-N 2 3 197.326 0.455 20 0 ACADHP C[C@@H]1C[C@H](C[NH2+][C@H]2CCNC2)CC[NH2+]1 656788183 409450353 /nfs/dbraw/zinc/45/03/53/409450353.db2.gz RCTOZCZDLKYCEA-MXWKQRLJSA-N 2 3 197.326 0.326 20 0 ACADHP C[C@H]1C[C@H](C[NH2+][C@H]2CCNC2)CC[NH2+]1 656788179 409450498 /nfs/dbraw/zinc/45/04/98/409450498.db2.gz RCTOZCZDLKYCEA-AXFHLTTASA-N 2 3 197.326 0.326 20 0 ACADHP C[C@H]1C[C@@H](C[NH2+][C@H]2CCNC2)CC[NH2+]1 656788181 409450653 /nfs/dbraw/zinc/45/06/53/409450653.db2.gz RCTOZCZDLKYCEA-DCAQKATOSA-N 2 3 197.326 0.326 20 0 ACADHP C[C@@H]1C[C@@H](C[NH2+][C@H]2CCNC2)CC[NH2+]1 656788184 409451034 /nfs/dbraw/zinc/45/10/34/409451034.db2.gz RCTOZCZDLKYCEA-VWYCJHECSA-N 2 3 197.326 0.326 20 0 ACADHP CC[NH2+]CCNCC1CC[NH2+]CC1 107801747 409458418 /nfs/dbraw/zinc/45/84/18/409458418.db2.gz IUMUBTAOGUFBCV-UHFFFAOYSA-N 2 3 185.315 0.185 20 0 ACADHP C[NH2+]CCCN1CCC(C[NH3+])CC1 308587280 409737199 /nfs/dbraw/zinc/73/71/99/409737199.db2.gz SQKAAADQSADVSU-UHFFFAOYSA-N 2 3 185.315 0.267 20 0 ACADHP C[NH2+]CC1CC[NH+](CC(C)(C)N)CC1 308927424 409759806 /nfs/dbraw/zinc/75/98/06/409759806.db2.gz DMSZIROJOSKPQA-UHFFFAOYSA-N 2 3 199.342 0.655 20 0 ACADHP C[N@H+](CCCN)CCC1CC[NH2+]CC1 308981824 409762304 /nfs/dbraw/zinc/76/23/04/409762304.db2.gz IKLSSPRVXNZWOJ-UHFFFAOYSA-N 2 3 199.342 0.657 20 0 ACADHP C[N@@H+](CCCN)CCC1CC[NH2+]CC1 308981824 409762310 /nfs/dbraw/zinc/76/23/10/409762310.db2.gz IKLSSPRVXNZWOJ-UHFFFAOYSA-N 2 3 199.342 0.657 20 0 ACADHP CN(CCC[NH3+])CCC1CC[NH2+]CC1 308981824 409762313 /nfs/dbraw/zinc/76/23/13/409762313.db2.gz IKLSSPRVXNZWOJ-UHFFFAOYSA-N 2 3 199.342 0.657 20 0 ACADHP C[NH2+]CCCN1CCC[C@H](CC[NH3+])C1 309136253 409769680 /nfs/dbraw/zinc/76/96/80/409769680.db2.gz SBVKRHCFOBFWOC-LLVKDONJSA-N 2 3 199.342 0.657 20 0 ACADHP C[NH2+]CCCN1CCC[C@@H](CC[NH3+])C1 309136254 409771877 /nfs/dbraw/zinc/77/18/77/409771877.db2.gz SBVKRHCFOBFWOC-NSHDSACASA-N 2 3 199.342 0.657 20 0 ACADHP C[C@H](CCC[NH3+])NC[C@@]12C[NH2+]C[C@@H]1C2 663497251 409784658 /nfs/dbraw/zinc/78/46/58/409784658.db2.gz MHACPWSYDCMUOF-OUAUKWLOSA-N 2 3 197.326 0.313 20 0 ACADHP C[C@H](CCC[NH3+])NC[C@]12C[NH2+]C[C@H]1C2 663497250 409785765 /nfs/dbraw/zinc/78/57/65/409785765.db2.gz MHACPWSYDCMUOF-MXWKQRLJSA-N 2 3 197.326 0.313 20 0 ACADHP C[NH2+]C[C@@H](C)NC1CCC([NH3+])CC1 663512757 409787888 /nfs/dbraw/zinc/78/78/88/409787888.db2.gz HPJJHUZZQZKZCC-XNWIYYODSA-N 2 3 185.315 0.454 20 0 ACADHP C[NH2+]C[C@H](C)NC[C@H]1CC[NH2+][C@@H](C)C1 663513460 409787871 /nfs/dbraw/zinc/78/78/71/409787871.db2.gz KFTCQAPXRRXCST-DCAQKATOSA-N 2 3 199.342 0.572 20 0 ACADHP C[NH2+]C[C@H](C)NC1CCC([NH3+])CC1 663512755 409788071 /nfs/dbraw/zinc/78/80/71/409788071.db2.gz HPJJHUZZQZKZCC-IDKOKCKLSA-N 2 3 185.315 0.454 20 0 ACADHP C[NH2+]C[C@@H](C)NCC1CC[NH2+]CC1 663509702 409788093 /nfs/dbraw/zinc/78/80/93/409788093.db2.gz LSUXIQVLOPRVMS-SECBINFHSA-N 2 3 185.315 0.184 20 0 ACADHP C[NH2+]C[C@H](C)NCC1CC[NH2+]CC1 663509708 409788172 /nfs/dbraw/zinc/78/81/72/409788172.db2.gz LSUXIQVLOPRVMS-VIFPVBQESA-N 2 3 185.315 0.184 20 0 ACADHP C[NH2+]C[C@H](C)NC[C@H]1CC[NH2+][C@H](C)C1 663513464 409788365 /nfs/dbraw/zinc/78/83/65/409788365.db2.gz KFTCQAPXRRXCST-VWYCJHECSA-N 2 3 199.342 0.572 20 0 ACADHP C[NH2+]C[C@H](C)NC[C@@H]1CC[NH2+][C@H](C)C1 663513462 409788550 /nfs/dbraw/zinc/78/85/50/409788550.db2.gz KFTCQAPXRRXCST-OUAUKWLOSA-N 2 3 199.342 0.572 20 0 ACADHP C[NH2+]C[C@H](C)NC[C@@H]1CC[NH2+][C@@H](C)C1 663513461 409790705 /nfs/dbraw/zinc/79/07/05/409790705.db2.gz KFTCQAPXRRXCST-GARJFASQSA-N 2 3 199.342 0.572 20 0 ACADHP C[NH2+]C[C@@H](C)NC1CCC(C[NH3+])CC1 663514398 409792842 /nfs/dbraw/zinc/79/28/42/409792842.db2.gz QWWNKTYTTPMMNG-KPPDAEKUSA-N 2 3 199.342 0.701 20 0 ACADHP C[NH2+]C[C@H](C)NC1CCC(C[NH3+])CC1 663514399 409793896 /nfs/dbraw/zinc/79/38/96/409793896.db2.gz QWWNKTYTTPMMNG-WHXUTIOJSA-N 2 3 199.342 0.701 20 0 ACADHP C[NH2+]CC1CC[NH+](C[C@@H](C)N)CC1 379571468 409851727 /nfs/dbraw/zinc/85/17/27/409851727.db2.gz FCDNCELGORNWTJ-SECBINFHSA-N 2 3 185.315 0.265 20 0 ACADHP C[NH2+]CC1CC[NH+](C[C@H](C)N)CC1 379571470 409853020 /nfs/dbraw/zinc/85/30/20/409853020.db2.gz FCDNCELGORNWTJ-VIFPVBQESA-N 2 3 185.315 0.265 20 0 ACADHP C[C@@H](CCCC[NH3+])[NH2+][C@H]1CCNC1 665241629 409857663 /nfs/dbraw/zinc/85/76/63/409857663.db2.gz UHFMRQXIKWGZFU-UWVGGRQHSA-N 2 3 185.315 0.455 20 0 ACADHP C[C@H](CCCC[NH3+])[NH2+][C@H]1CCNC1 665241630 409858271 /nfs/dbraw/zinc/85/82/71/409858271.db2.gz UHFMRQXIKWGZFU-ZJUUUORDSA-N 2 3 185.315 0.455 20 0 ACADHP C[NH2+]CCCN1CCC(C[NH2+]C)CC1 379974098 409868538 /nfs/dbraw/zinc/86/85/38/409868538.db2.gz CQHLZYYQTLNXPG-UHFFFAOYSA-N 2 3 199.342 0.527 20 0 ACADHP C[NH2+]C[C@H](C)N[C@@H](C)CCCC[NH3+] 665297792 409871364 /nfs/dbraw/zinc/87/13/64/409871364.db2.gz LRDYZPPFUFPYFJ-UWVGGRQHSA-N 2 3 187.331 0.701 20 0 ACADHP C[NH2+]C[C@H](C)N[C@H](C)CCCC[NH3+] 665297794 409871696 /nfs/dbraw/zinc/87/16/96/409871696.db2.gz LRDYZPPFUFPYFJ-ZJUUUORDSA-N 2 3 187.331 0.701 20 0 ACADHP CC[NH2+]CC1CC[NH+](C[C@@H](C)N)CC1 380224203 409874204 /nfs/dbraw/zinc/87/42/04/409874204.db2.gz JXPSTURINSTYSZ-SNVBAGLBSA-N 2 3 199.342 0.655 20 0 ACADHP C[NH2+]C[C@@H](C)N[C@@H](C)CCCC[NH3+] 665297793 409873630 /nfs/dbraw/zinc/87/36/30/409873630.db2.gz LRDYZPPFUFPYFJ-VHSXEESVSA-N 2 3 187.331 0.701 20 0 ACADHP C[NH2+]C[C@@H](C)N[C@H](C)CCCC[NH3+] 665297791 409874437 /nfs/dbraw/zinc/87/44/37/409874437.db2.gz LRDYZPPFUFPYFJ-NXEZZACHSA-N 2 3 187.331 0.701 20 0 ACADHP CC[NH2+]CC1CC[NH+](C[C@H](C)N)CC1 380224202 409874577 /nfs/dbraw/zinc/87/45/77/409874577.db2.gz JXPSTURINSTYSZ-JTQLQIEISA-N 2 3 199.342 0.655 20 0 ACADHP C[NH2+]CCCN1CCC([C@H](C)[NH3+])CC1 389680293 409971298 /nfs/dbraw/zinc/97/12/98/409971298.db2.gz DSEAQYQPLMAFKP-JTQLQIEISA-N 2 3 199.342 0.655 20 0 ACADHP C[N@H+](CCCN)CC1CC[NH2+]CC1 389345305 409971782 /nfs/dbraw/zinc/97/17/82/409971782.db2.gz ZQJYMFOTVATJMS-UHFFFAOYSA-N 2 3 185.315 0.267 20 0 ACADHP C[N@@H+](CCCN)CC1CC[NH2+]CC1 389345305 409971789 /nfs/dbraw/zinc/97/17/89/409971789.db2.gz ZQJYMFOTVATJMS-UHFFFAOYSA-N 2 3 185.315 0.267 20 0 ACADHP CN(CCC[NH3+])CC1CC[NH2+]CC1 389345305 409971794 /nfs/dbraw/zinc/97/17/94/409971794.db2.gz ZQJYMFOTVATJMS-UHFFFAOYSA-N 2 3 185.315 0.267 20 0 ACADHP C[NH2+]CCCN1CCC([C@@H](C)[NH3+])CC1 389680298 409971872 /nfs/dbraw/zinc/97/18/72/409971872.db2.gz DSEAQYQPLMAFKP-SNVBAGLBSA-N 2 3 199.342 0.655 20 0 ACADHP [NH3+]CCCN1CCC(CC[NH3+])CC1 650721911 410278950 /nfs/dbraw/zinc/27/89/50/410278950.db2.gz FRHRNZKLDXAWJG-UHFFFAOYSA-N 2 3 185.315 0.396 20 0 ACADHP CC(C)(N)C[NH+]1CCC(CC[NH3+])CC1 650721689 410279705 /nfs/dbraw/zinc/27/97/05/410279705.db2.gz YCHPANHCUIGSPO-UHFFFAOYSA-N 2 3 199.342 0.785 20 0 ACADHP C[N@H+](CCCN)CCCCCC[NH3+] 143509666 629731181 /nfs/dbraw/zinc/73/11/81/629731181.db2.gz OCGMPFJACRVDQZ-UHFFFAOYSA-N 2 3 187.331 0.786 20 0 ACADHP C[N@@H+](CCCN)CCCCCC[NH3+] 143509666 629731188 /nfs/dbraw/zinc/73/11/88/629731188.db2.gz OCGMPFJACRVDQZ-UHFFFAOYSA-N 2 3 187.331 0.786 20 0 ACADHP CN(CCC[NH3+])CCCCCC[NH3+] 143509666 629731194 /nfs/dbraw/zinc/73/11/94/629731194.db2.gz OCGMPFJACRVDQZ-UHFFFAOYSA-N 2 3 187.331 0.786 20 0 ACADHP NC1CC([NH2+]CC2CC[NH2+]CC2)C1 906510163 630751625 /nfs/dbraw/zinc/75/16/25/630751625.db2.gz OOSFZIXTZQLNRH-UHFFFAOYSA-N 2 3 183.299 0.065 20 0 ACADHP C[C@@H]1C[C@@H](C[NH2+]C2CC(N)C2)CC[NH2+]1 906510423 630751630 /nfs/dbraw/zinc/75/16/30/630751630.db2.gz IJIPIEQQEHCVCR-MFQSTILNSA-N 2 3 197.326 0.454 20 0 ACADHP C[C@H]1C[C@@H](C[NH2+]C2CC(N)C2)CC[NH2+]1 906510427 630752583 /nfs/dbraw/zinc/75/25/83/630752583.db2.gz IJIPIEQQEHCVCR-SAAXCQNUSA-N 2 3 197.326 0.454 20 0 ACADHP C[C@@H]1C[C@H](C[NH2+]C2CC(N)C2)CC[NH2+]1 906510425 630752714 /nfs/dbraw/zinc/75/27/14/630752714.db2.gz IJIPIEQQEHCVCR-NKVNRFPTSA-N 2 3 197.326 0.454 20 0 ACADHP C[C@H]1C[C@H](C[NH2+]C2CC(N)C2)CC[NH2+]1 906510421 630753513 /nfs/dbraw/zinc/75/35/13/630753513.db2.gz IJIPIEQQEHCVCR-IZUQBHJASA-N 2 3 197.326 0.454 20 0 ACADHP [NH3+]CC[C@@H]1CCN(C[C@H]2CC[NH2+]C2)C1 923484146 630899432 /nfs/dbraw/zinc/89/94/32/630899432.db2.gz WOUSVPULVPOBOU-MNOVXSKESA-N 2 3 197.326 0.267 20 0 ACADHP [NH3+]CC[C@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 923484148 630900249 /nfs/dbraw/zinc/90/02/49/630900249.db2.gz WOUSVPULVPOBOU-WDEREUQCSA-N 2 3 197.326 0.267 20 0 ACADHP [NH3+]CC[C@@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 923484145 630900368 /nfs/dbraw/zinc/90/03/68/630900368.db2.gz WOUSVPULVPOBOU-GHMZBOCLSA-N 2 3 197.326 0.267 20 0 ACADHP [NH3+]CC[C@H]1CCN(C[C@H]2CC[NH2+]C2)C1 923484147 630900885 /nfs/dbraw/zinc/90/08/85/630900885.db2.gz WOUSVPULVPOBOU-QWRGUYRKSA-N 2 3 197.326 0.267 20 0 ACADHP NC[C@H]1CCC[C@@H]1[NH2+]C[C@H]1C[C@@H]([NH3+])C1 873251957 631007483 /nfs/dbraw/zinc/00/74/83/631007483.db2.gz YWFUAECQKNITIJ-ZNSHCXBVSA-N 2 3 197.326 0.441 20 0 ACADHP NC[C@@H]1CCC[C@@H]1[NH2+]C[C@H]1C[C@@H]([NH3+])C1 873251954 631008023 /nfs/dbraw/zinc/00/80/23/631008023.db2.gz YWFUAECQKNITIJ-MMWGEVLESA-N 2 3 197.326 0.441 20 0 ACADHP NC[C@H]1CCC[C@H]1[NH2+]C[C@H]1C[C@@H]([NH3+])C1 873251952 631008793 /nfs/dbraw/zinc/00/87/93/631008793.db2.gz YWFUAECQKNITIJ-CHWFTXMASA-N 2 3 197.326 0.441 20 0 ACADHP NC[C@@H]1CCC[C@H]1[NH2+]C[C@H]1C[C@@H]([NH3+])C1 873251955 631008917 /nfs/dbraw/zinc/00/89/17/631008917.db2.gz YWFUAECQKNITIJ-UKKRHICBSA-N 2 3 197.326 0.441 20 0 ACADHP NCCC[NH2+]CCCCCC[NH3+] 34283488 631058560 /nfs/dbraw/zinc/05/85/60/631058560.db2.gz AEBNSTBDWXUNIE-UHFFFAOYSA-N 2 3 173.304 0.444 20 0 ACADHP C[C@H]1[NH2+]CCC[C@@H]1NCCCC[NH3+] 396626585 1224335639 /nfs/dbraw/zinc/33/56/39/1224335639.db2.gz KNUXOILXKHRJOU-ZJUUUORDSA-N 2 3 185.315 0.455 20 0 ACADHP C[C@H]1[NH2+]CCC[C@H]1NCCCC[NH3+] 396626582 1224335799 /nfs/dbraw/zinc/33/57/99/1224335799.db2.gz KNUXOILXKHRJOU-NXEZZACHSA-N 2 3 185.315 0.455 20 0 ACADHP C[C@@H]1[NH2+]CCC[C@@H]1NCCCC[NH3+] 396626583 1224336068 /nfs/dbraw/zinc/33/60/68/1224336068.db2.gz KNUXOILXKHRJOU-UWVGGRQHSA-N 2 3 185.315 0.455 20 0 ACADHP C[C@@H]1[NH2+]CCC[C@H]1NCCCC[NH3+] 396626584 1224336217 /nfs/dbraw/zinc/33/62/17/1224336217.db2.gz KNUXOILXKHRJOU-VHSXEESVSA-N 2 3 185.315 0.455 20 0 ACADHP