smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C[NH2+]C[C@H](O)CN1CCCC1 167539258 757016114 /nfs/dbraw/zinc/01/61/14/757016114.db2.gz GIQONINODPGDPW-NSHDSACASA-N 1 3 198.310 0.609 20 30 ACEDHO C=C(C)C[NH2+]C[C@@H](O)CN1CCCC1 167539359 757016872 /nfs/dbraw/zinc/01/68/72/757016872.db2.gz GIQONINODPGDPW-LLVKDONJSA-N 1 3 198.310 0.609 20 30 ACEDHO C#CC[N@@H+](C)C[C@H]1CCCN(C)C1 685970697 757293690 /nfs/dbraw/zinc/29/36/90/757293690.db2.gz XLQHLHCNWZLKBA-LLVKDONJSA-N 1 3 180.295 0.893 20 30 ACEDHO C#CC[N@H+](C)C[C@H]1CCCN(C)C1 685970697 757293714 /nfs/dbraw/zinc/29/37/14/757293714.db2.gz XLQHLHCNWZLKBA-LLVKDONJSA-N 1 3 180.295 0.893 20 30 ACEDHO C#CC[N@@H+](C)C[C@@H]1CCCN(C)C1 685970698 757300970 /nfs/dbraw/zinc/30/09/70/757300970.db2.gz XLQHLHCNWZLKBA-NSHDSACASA-N 1 3 180.295 0.893 20 30 ACEDHO C#CC[N@H+](C)C[C@@H]1CCCN(C)C1 685970698 757300978 /nfs/dbraw/zinc/30/09/78/757300978.db2.gz XLQHLHCNWZLKBA-NSHDSACASA-N 1 3 180.295 0.893 20 30 ACEDHO C=CCC[C@@H](O)CN1CCC([NH3+])CC1 695439556 757412667 /nfs/dbraw/zinc/41/26/67/757412667.db2.gz XCZCFYMAQKJIFS-LLVKDONJSA-N 1 3 198.310 0.737 20 30 ACEDHO C=CCC[C@H](O)CN1CCC([NH3+])CC1 695439558 757416181 /nfs/dbraw/zinc/41/61/81/757416181.db2.gz XCZCFYMAQKJIFS-NSHDSACASA-N 1 3 198.310 0.737 20 30 ACEDHO C=CCC[C@@H](O)C[N@@H+]1CCCNCC1 696463156 757422860 /nfs/dbraw/zinc/42/28/60/757422860.db2.gz RTLMSDFXNCTIGH-LLVKDONJSA-N 1 3 198.310 0.609 20 30 ACEDHO C=CCC[C@@H](O)C[N@H+]1CCCNCC1 696463156 757422881 /nfs/dbraw/zinc/42/28/81/757422881.db2.gz RTLMSDFXNCTIGH-LLVKDONJSA-N 1 3 198.310 0.609 20 30 ACEDHO C=CCC[C@H](O)C[N@@H+]1CCCNCC1 696463158 757425364 /nfs/dbraw/zinc/42/53/64/757425364.db2.gz RTLMSDFXNCTIGH-NSHDSACASA-N 1 3 198.310 0.609 20 30 ACEDHO C=CCC[C@H](O)C[N@H+]1CCCNCC1 696463158 757425380 /nfs/dbraw/zinc/42/53/80/757425380.db2.gz RTLMSDFXNCTIGH-NSHDSACASA-N 1 3 198.310 0.609 20 30 ACEDHO C=CCCC[C@@H](N)C(=O)N[C@@H](C)C[NH3+] 1122016873 757831585 /nfs/dbraw/zinc/83/15/85/757831585.db2.gz BHPIDGVGZSGFCR-DTWKUNHWSA-N 1 3 199.298 0.133 20 30 ACEDHO C=CCCC[C@H](N)C(=O)N[C@@H](C)C[NH3+] 1122016874 757831829 /nfs/dbraw/zinc/83/18/29/757831829.db2.gz BHPIDGVGZSGFCR-IUCAKERBSA-N 1 3 199.298 0.133 20 30 ACEDHO CN(C)C(=[NH2+])NCCNC(C)(C)C 308527798 573235653 /nfs/dbraw/zinc/23/56/53/573235653.db2.gz YJAVIQJMFNBFMC-UHFFFAOYSA-N 1 3 186.303 0.251 20 30 ACEDHO N#Cc1ccc(CNCCCC[NH3+])o1 135559501 573359676 /nfs/dbraw/zinc/35/96/76/573359676.db2.gz TZVOLEVZKYVDKV-UHFFFAOYSA-N 1 3 193.250 0.980 20 30 ACEDHO C[C@@H]1C[NH+]=C(NCCNC(C)(C)C)N1 308875085 573668186 /nfs/dbraw/zinc/66/81/86/573668186.db2.gz MZDDMBRPCFKXJL-MRVPVSSYSA-N 1 3 198.314 0.312 20 30 ACEDHO C=CC[NH2+]CC(C)(C)N 84426007 1169117336 /nfs/dbraw/zinc/11/73/36/1169117336.db2.gz HHGDZAMHLHFROB-UHFFFAOYSA-N 1 3 128.219 0.499 20 30 ACEDHO CC#CCCNC[C@@H]1CCC[NH2+]C1 125575262 1169173436 /nfs/dbraw/zinc/17/34/36/1169173436.db2.gz LVOAHZWUTADXOG-NSHDSACASA-N 1 3 180.295 0.989 20 30 ACEDHO C#CC[NH2+][C@@H]1CCCN(C)CC1 83417694 673963395 /nfs/dbraw/zinc/96/33/95/673963395.db2.gz GSBVVBHKVFHNQN-SNVBAGLBSA-N 1 3 166.268 0.694 20 30 ACEDHO C#CC[NH2+][C@H]1CCCN(C)CC1 83417691 673963493 /nfs/dbraw/zinc/96/34/93/673963493.db2.gz GSBVVBHKVFHNQN-JTQLQIEISA-N 1 3 166.268 0.694 20 30 ACEDHO C=CCN1CCC(O)(C[NH+](C)C)CC1 710626199 673997727 /nfs/dbraw/zinc/99/77/27/673997727.db2.gz GZYPYIZNNQVZIL-UHFFFAOYSA-N 1 3 198.310 0.561 20 30 ACEDHO C=CCCC[C@@H](N)C(=O)N[C@H](C)C[NH3+] 1340131328 1170425114 /nfs/dbraw/zinc/42/51/14/1170425114.db2.gz BHPIDGVGZSGFCR-RKDXNWHRSA-N 1 3 199.298 0.133 20 30 ACEDHO C=CCCC[C@H](N)C(=O)N[C@H](C)C[NH3+] 1340131327 1170425725 /nfs/dbraw/zinc/42/57/25/1170425725.db2.gz BHPIDGVGZSGFCR-BDAKNGLRSA-N 1 3 199.298 0.133 20 30 ACEDHO C=CCCC[C@@H](N)C(=O)NC[C@@H](C)[NH3+] 1341664497 1170439828 /nfs/dbraw/zinc/43/98/28/1170439828.db2.gz BQRUFXQKCCVMFO-RKDXNWHRSA-N 1 3 199.298 0.133 20 30 ACEDHO C=CCCC[C@H](N)C(=O)NC[C@H](C)[NH3+] 1341664496 1170440041 /nfs/dbraw/zinc/44/00/41/1170440041.db2.gz BQRUFXQKCCVMFO-IUCAKERBSA-N 1 3 199.298 0.133 20 30 ACEDHO C=CCCC[C@H](N)C(=O)NC[C@@H](C)[NH3+] 1341664494 1170440532 /nfs/dbraw/zinc/44/05/32/1170440532.db2.gz BQRUFXQKCCVMFO-BDAKNGLRSA-N 1 3 199.298 0.133 20 30 ACEDHO C=CCCC[C@@H](N)C(=O)NC[C@H](C)[NH3+] 1341664495 1170440852 /nfs/dbraw/zinc/44/08/52/1170440852.db2.gz BQRUFXQKCCVMFO-DTWKUNHWSA-N 1 3 199.298 0.133 20 30 ACEDHO C=CCCC[C@H](N)C(=O)N(C)CC[NH3+] 1341957236 1170442118 /nfs/dbraw/zinc/44/21/18/1170442118.db2.gz HGFNJVFWXSAOHC-VIFPVBQESA-N 1 3 199.298 0.087 20 30 ACEDHO C=CCCC[C@@H](N)C(=O)N(C)CC[NH3+] 1341957235 1170442160 /nfs/dbraw/zinc/44/21/60/1170442160.db2.gz HGFNJVFWXSAOHC-SECBINFHSA-N 1 3 199.298 0.087 20 30 ACEDHO C=C[C@@H]1OCC[C@H]1NCCC[NH2+]C 1574960914 1170685059 /nfs/dbraw/zinc/68/50/59/1170685059.db2.gz VQQMPKOXHZZKAU-ZJUUUORDSA-N 1 3 184.283 0.529 20 30 ACEDHO CC#CCCNC[C@]12C[NH2+]C[C@H]1C2 1574970317 1170685601 /nfs/dbraw/zinc/68/56/01/1170685601.db2.gz SFAJOBFTBYCJTP-GHMZBOCLSA-N 1 3 178.279 0.599 20 30 ACEDHO CC#CCCNC[C@@]12C[NH2+]C[C@@H]1C2 1574970319 1170685760 /nfs/dbraw/zinc/68/57/60/1170685760.db2.gz SFAJOBFTBYCJTP-QWRGUYRKSA-N 1 3 178.279 0.599 20 30 ACEDHO CC#CCCNC[C@H]([NH3+])CCOC 1574970343 1170685875 /nfs/dbraw/zinc/68/58/75/1170685875.db2.gz TXAQASBYJWPPQZ-SNVBAGLBSA-N 1 3 184.283 0.353 20 30 ACEDHO CC#CCCNC[C@@H]([NH3+])CCOC 1574970342 1170685923 /nfs/dbraw/zinc/68/59/23/1170685923.db2.gz TXAQASBYJWPPQZ-JTQLQIEISA-N 1 3 184.283 0.353 20 30 ACEDHO C[C@@H](C#N)CNC1CC2(C1)C[C@@H]2[NH3+] 1575050920 1170687288 /nfs/dbraw/zinc/68/72/88/1170687288.db2.gz GJLQAFCXAYYOGO-FMLYDFSMSA-N 1 3 179.267 0.615 20 30 ACEDHO C[C@@H](C#N)CNC1CC2(C1)C[C@H]2[NH3+] 1575050922 1170688201 /nfs/dbraw/zinc/68/82/01/1170688201.db2.gz GJLQAFCXAYYOGO-QGVKSAJWSA-N 1 3 179.267 0.615 20 30 ACEDHO C[C@H](C#N)CNC1CC2(C1)C[C@H]2[NH3+] 1575050921 1170688839 /nfs/dbraw/zinc/68/88/39/1170688839.db2.gz GJLQAFCXAYYOGO-PRWFHZCQSA-N 1 3 179.267 0.615 20 30 ACEDHO C[C@H](C#N)CNC1CC2(C1)C[C@@H]2[NH3+] 1575050923 1170689014 /nfs/dbraw/zinc/68/90/14/1170689014.db2.gz GJLQAFCXAYYOGO-RJQCTPFPSA-N 1 3 179.267 0.615 20 30 ACEDHO N#CC1(CNC2CC3(C2)C[C@H]3[NH3+])CC1 1580038827 1170745388 /nfs/dbraw/zinc/74/53/88/1170745388.db2.gz UKPCMNPKXYXQOF-INWMGODYSA-N 1 3 191.278 0.760 20 30 ACEDHO N#CC1(CNC2CC3(C2)C[C@@H]3[NH3+])CC1 1580038828 1170747055 /nfs/dbraw/zinc/74/70/55/1170747055.db2.gz UKPCMNPKXYXQOF-YUCVTWSNSA-N 1 3 191.278 0.760 20 30 ACEDHO CC(C#N)C(=O)NC[C@@H]1CC[N@@H+](C)C1 44823709 572481364 /nfs/dbraw/zinc/48/13/64/572481364.db2.gz NIOMSKPWYJWJHH-BDAKNGLRSA-N 1 3 195.266 0.214 20 30 ACEDHO CC(C#N)C(=O)NC[C@@H]1CC[N@H+](C)C1 44823709 572481361 /nfs/dbraw/zinc/48/13/61/572481361.db2.gz NIOMSKPWYJWJHH-BDAKNGLRSA-N 1 3 195.266 0.214 20 30 ACEDHO CC(C#N)C(=O)NC[C@H]1CC[N@@H+](C)C1 44823711 572482362 /nfs/dbraw/zinc/48/23/62/572482362.db2.gz NIOMSKPWYJWJHH-RKDXNWHRSA-N 1 3 195.266 0.214 20 30 ACEDHO CC(C#N)C(=O)NC[C@H]1CC[N@H+](C)C1 44823711 572482358 /nfs/dbraw/zinc/48/23/58/572482358.db2.gz NIOMSKPWYJWJHH-RKDXNWHRSA-N 1 3 195.266 0.214 20 30 ACEDHO CNC(NCCNC(C)(C)C)=[NH+]C 308517978 573217721 /nfs/dbraw/zinc/21/77/21/573217721.db2.gz PEUZWEIVJSBXBR-UHFFFAOYSA-N 1 3 186.303 0.169 20 30 ACEDHO C#CCCNC[C@@H](O)C[N@@H+](C)C1CC1 308713156 573768896 /nfs/dbraw/zinc/76/88/96/573768896.db2.gz ZWJXNYDZWWJLSA-LLVKDONJSA-N 1 3 196.294 0.054 20 30 ACEDHO C#CCCNC[C@@H](O)C[N@H+](C)C1CC1 308713156 573768900 /nfs/dbraw/zinc/76/89/00/573768900.db2.gz ZWJXNYDZWWJLSA-LLVKDONJSA-N 1 3 196.294 0.054 20 30 ACEDHO C=CCN[C@@](C)(C[NH3+])C1CC1 83759463 486841235 /nfs/dbraw/zinc/84/12/35/486841235.db2.gz IXXBYMOSWPMMMG-VIFPVBQESA-N 1 3 154.257 0.889 20 30 ACEDHO C=CCN[C@](C)(C[NH3+])C1CC1 83759460 486841622 /nfs/dbraw/zinc/84/16/22/486841622.db2.gz IXXBYMOSWPMMMG-SECBINFHSA-N 1 3 154.257 0.889 20 30 ACEDHO C=CCN(CC=C)CCOCC[NH3+] 86435338 486879985 /nfs/dbraw/zinc/87/99/85/486879985.db2.gz CINAGCSFMZBCPA-UHFFFAOYSA-N 1 3 184.283 0.636 20 30 ACEDHO C=CCCNC[C@H](O)C[NH+]1CCCC1 168745780 487003791 /nfs/dbraw/zinc/00/37/91/487003791.db2.gz MIAOFUJPZLHGLS-NSHDSACASA-N 1 3 198.310 0.609 20 30 ACEDHO C=CCCNC[C@@H](O)C[NH+]1CCCC1 168745870 487004049 /nfs/dbraw/zinc/00/40/49/487004049.db2.gz MIAOFUJPZLHGLS-LLVKDONJSA-N 1 3 198.310 0.609 20 30 ACEDHO C=CCCN(C)C1CC([NH3+])C1 307720709 487189471 /nfs/dbraw/zinc/18/94/71/487189471.db2.gz UZFGCFPGCGHKNJ-UHFFFAOYSA-N 1 3 154.257 0.984 20 30 ACEDHO C=CCC[N@@H+](C)C1CC(N)C1 307720709 487189474 /nfs/dbraw/zinc/18/94/74/487189474.db2.gz UZFGCFPGCGHKNJ-UHFFFAOYSA-N 1 3 154.257 0.984 20 30 ACEDHO C=CCC[N@H+](C)C1CC(N)C1 307720709 487189475 /nfs/dbraw/zinc/18/94/75/487189475.db2.gz UZFGCFPGCGHKNJ-UHFFFAOYSA-N 1 3 154.257 0.984 20 30 ACEDHO CC(C)N1CC(N=NC(N)=[NH2+])[C@H](C)C1 754253686 582780704 /nfs/dbraw/zinc/78/07/04/582780704.db2.gz DWUJYDYSMHWTNA-SSDOTTSWSA-N 1 3 197.286 0.186 20 30 ACEDHO CC(C)N1CC(N=NC(N)=[NH2+])[C@@H](C)C1 754253708 582781075 /nfs/dbraw/zinc/78/10/75/582781075.db2.gz DWUJYDYSMHWTNA-ZETCQYMHSA-N 1 3 197.286 0.186 20 30 ACEDHO C=C(C)CNC(=[NH2+])NCCCN(C)C 848980496 583171268 /nfs/dbraw/zinc/17/12/68/583171268.db2.gz USAIASZPGUSPSY-UHFFFAOYSA-N 1 3 198.314 0.628 20 30 ACEDHO C[NH+]=C(NCCCN(C)C)NC1CC1 848980344 583171421 /nfs/dbraw/zinc/17/14/21/583171421.db2.gz CHLNLOAMOANFHD-UHFFFAOYSA-N 1 3 198.314 0.266 20 30 ACEDHO C=CCNC(=[NH2+])NCCCN(C)C 848980403 583171743 /nfs/dbraw/zinc/17/17/43/583171743.db2.gz JOUHPVLPSFIZKS-UHFFFAOYSA-N 1 3 184.287 0.238 20 30 ACEDHO C=CCNC(=[NH2+])NC[C@H](C)CN(C)C 849029988 583176860 /nfs/dbraw/zinc/17/68/60/583176860.db2.gz BVAKESHTULHYRR-VIFPVBQESA-N 1 3 198.314 0.484 20 30 ACEDHO C=CCNC(=[NH2+])NC[C@@H](C)CN(C)C 849029987 583177081 /nfs/dbraw/zinc/17/70/81/583177081.db2.gz BVAKESHTULHYRR-SECBINFHSA-N 1 3 198.314 0.484 20 30 ACEDHO CCN1CCC[C@H]1CNC(=[NH2+])NC 202994980 583298113 /nfs/dbraw/zinc/29/81/13/583298113.db2.gz HLMDOYHINOBXSU-QMMMGPOBSA-N 1 3 184.287 0.005 20 30 ACEDHO C#CCCNC[C@H](O)C[N@@H+](C)C1CC1 308713157 1188812797 /nfs/dbraw/zinc/81/27/97/1188812797.db2.gz ZWJXNYDZWWJLSA-NSHDSACASA-N 1 3 196.294 0.054 20 30 ACEDHO C#CCCNC[C@H](O)C[N@H+](C)C1CC1 308713157 1188812801 /nfs/dbraw/zinc/81/28/01/1188812801.db2.gz ZWJXNYDZWWJLSA-NSHDSACASA-N 1 3 196.294 0.054 20 30 ACEDHO C#CCCN1C[C@H]2C[NH2+]C[C@@H]2C1 85283308 697628100 /nfs/dbraw/zinc/62/81/00/697628100.db2.gz WWIQIDQJYBBRAF-NXEZZACHSA-N 1 3 164.252 0.161 20 30 ACEDHO C[C@@H](CN)[NH2+]Cc1cccc(C#N)c1 235138643 697706917 /nfs/dbraw/zinc/70/69/17/697706917.db2.gz DUOXZLOYQONOTE-VIFPVBQESA-N 1 3 189.262 0.995 20 30 ACEDHO CN1CC[NH+]=C1NCCNC(C)(C)C 389876634 698010925 /nfs/dbraw/zinc/01/09/25/698010925.db2.gz MBNMLGPEPRQPIM-UHFFFAOYSA-N 1 3 198.314 0.266 20 30 ACEDHO C#CCCCN1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 395142606 698033798 /nfs/dbraw/zinc/03/37/98/698033798.db2.gz UGVAOBMWYDBDLR-GDNZZTSVSA-N 1 3 192.306 0.892 20 30 ACEDHO CN(C)CC#C[C@H]1CCC[NH2+]1 34353353 343117204 /nfs/dbraw/zinc/11/72/04/343117204.db2.gz ZPVLKRWFLXAUJC-SECBINFHSA-N 1 3 152.241 0.303 20 30 ACEDHO CC(C#N)C(=O)NCC[N@@H+](C)C(C)C 54134171 343318018 /nfs/dbraw/zinc/31/80/18/343318018.db2.gz OEHUJRHGEMSBOF-SECBINFHSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NCC[N@H+](C)C(C)C 54134171 343318019 /nfs/dbraw/zinc/31/80/19/343318019.db2.gz OEHUJRHGEMSBOF-SECBINFHSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NCC[N@@H+](C)C(C)C 54134170 343318057 /nfs/dbraw/zinc/31/80/57/343318057.db2.gz OEHUJRHGEMSBOF-VIFPVBQESA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NCC[N@H+](C)C(C)C 54134170 343318058 /nfs/dbraw/zinc/31/80/58/343318058.db2.gz OEHUJRHGEMSBOF-VIFPVBQESA-N 1 3 197.282 0.602 20 30 ACEDHO C(#C[C@@H]1CCC[NH2+]1)CN1CCCC1 13554 166044160 /nfs/dbraw/zinc/04/41/60/166044160.db2.gz UYTGFBPEOGYABZ-NSHDSACASA-N 1 3 178.279 0.838 20 30 ACEDHO C=CCC[N@H+]1CCC[C@@H](N)C1 70593238 166167479 /nfs/dbraw/zinc/16/74/79/166167479.db2.gz KRFNBSUUZPAZFR-SECBINFHSA-N 1 3 154.257 0.986 20 30 ACEDHO C=CCC[N@@H+]1CCC[C@@H](N)C1 70593238 166167483 /nfs/dbraw/zinc/16/74/83/166167483.db2.gz KRFNBSUUZPAZFR-SECBINFHSA-N 1 3 154.257 0.986 20 30 ACEDHO C=CCC[N@H+]1CCC[C@H](N)C1 70593237 166167717 /nfs/dbraw/zinc/16/77/17/166167717.db2.gz KRFNBSUUZPAZFR-VIFPVBQESA-N 1 3 154.257 0.986 20 30 ACEDHO C=CCC[N@@H+]1CCC[C@H](N)C1 70593237 166167720 /nfs/dbraw/zinc/16/77/20/166167720.db2.gz KRFNBSUUZPAZFR-VIFPVBQESA-N 1 3 154.257 0.986 20 30 ACEDHO C=CC[N@@H+](C)C1CCNCC1 36300575 166171790 /nfs/dbraw/zinc/17/17/90/166171790.db2.gz PZPMYDXOMFHZFQ-UHFFFAOYSA-N 1 3 154.257 0.856 20 30 ACEDHO C=CC[N@H+](C)C1CCNCC1 36300575 166171792 /nfs/dbraw/zinc/17/17/92/166171792.db2.gz PZPMYDXOMFHZFQ-UHFFFAOYSA-N 1 3 154.257 0.856 20 30 ACEDHO C=CCN(C)CCN1CC[NH2+]CC1 70800493 166172412 /nfs/dbraw/zinc/17/24/12/166172412.db2.gz ODOOUTKMHYMWIJ-UHFFFAOYSA-N 1 3 183.299 0.009 20 30 ACEDHO C=CCN1CCC[C@@H](C[NH3+])C1 44529452 166177485 /nfs/dbraw/zinc/17/74/85/166177485.db2.gz MNBIJAQWUZMZMP-VIFPVBQESA-N 1 3 154.257 0.843 20 30 ACEDHO C=CCN1C[C@@H](C[NH3+])C[C@H]1C 122348644 166178405 /nfs/dbraw/zinc/17/84/05/166178405.db2.gz UXWBVQMMDXXAJA-RKDXNWHRSA-N 1 3 154.257 0.842 20 30 ACEDHO C=CCN1C[C@H](C[NH3+])C[C@@H]1C 122349235 166178464 /nfs/dbraw/zinc/17/84/64/166178464.db2.gz UXWBVQMMDXXAJA-IUCAKERBSA-N 1 3 154.257 0.842 20 30 ACEDHO C=CCN1C[C@@H](C[NH3+])C[C@@H]1C 122348826 166179902 /nfs/dbraw/zinc/17/99/02/166179902.db2.gz UXWBVQMMDXXAJA-DTWKUNHWSA-N 1 3 154.257 0.842 20 30 ACEDHO C=CCN1C[C@H](C[NH3+])C[C@H]1C 122349038 166180612 /nfs/dbraw/zinc/18/06/12/166180612.db2.gz UXWBVQMMDXXAJA-BDAKNGLRSA-N 1 3 154.257 0.842 20 30 ACEDHO C=CCN1CCC[C@H](C[NH3+])C1 44529450 166181070 /nfs/dbraw/zinc/18/10/70/166181070.db2.gz MNBIJAQWUZMZMP-SECBINFHSA-N 1 3 154.257 0.843 20 30 ACEDHO C=CC[NH2+]C1CCNCC1 38040461 166184958 /nfs/dbraw/zinc/18/49/58/166184958.db2.gz AIXIOBJLWZBJAZ-UHFFFAOYSA-N 1 3 140.230 0.514 20 30 ACEDHO C=CCNCCC[NH2+]CC=C 13555223 166187779 /nfs/dbraw/zinc/18/77/79/166187779.db2.gz AXZLGJYOBMKFHV-UHFFFAOYSA-N 1 3 154.257 0.928 20 30 ACEDHO CCN(CC)CC#CCC[NH3+] 91692331 167163299 /nfs/dbraw/zinc/16/32/99/167163299.db2.gz XMUIQTNHWQHUFF-UHFFFAOYSA-N 1 3 154.257 0.680 20 30 ACEDHO CC[NH+](CC)CCNC(=O)C(C)C#N 44809020 167167104 /nfs/dbraw/zinc/16/71/04/167167104.db2.gz RQOIPKHZNDRELI-SECBINFHSA-N 1 3 197.282 0.604 20 30 ACEDHO CC[NH+](CC)CCNC(=O)C(C)C#N 44809019 167168174 /nfs/dbraw/zinc/16/81/74/167168174.db2.gz RQOIPKHZNDRELI-VIFPVBQESA-N 1 3 197.282 0.604 20 30 ACEDHO CC(C#N)C(=O)NCCC[NH+](C)C 44811487 168318000 /nfs/dbraw/zinc/31/80/00/168318000.db2.gz BLLRIAWZRQQEOU-QMMMGPOBSA-N 1 3 183.255 0.214 20 30 ACEDHO CC(C#N)C(=O)NCC(C)(C)[NH+](C)C 44827775 168318574 /nfs/dbraw/zinc/31/85/74/168318574.db2.gz CPURUFZYTBNUKT-QMMMGPOBSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)N[C@H](C)CC[NH+](C)C 44825967 168319787 /nfs/dbraw/zinc/31/97/87/168319787.db2.gz PCKZBLOOVSGMKV-DTWKUNHWSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NC[C@H]1CC[N@H+](C)C1 44823710 168319846 /nfs/dbraw/zinc/31/98/46/168319846.db2.gz NIOMSKPWYJWJHH-DTWKUNHWSA-N 1 3 195.266 0.214 20 30 ACEDHO CC(C#N)C(=O)NC[C@H]1CC[N@@H+](C)C1 44823710 168319849 /nfs/dbraw/zinc/31/98/49/168319849.db2.gz NIOMSKPWYJWJHH-DTWKUNHWSA-N 1 3 195.266 0.214 20 30 ACEDHO CC(C#N)C(=O)NC[C@@H]1CC[N@H+](C)C1 44823708 168320277 /nfs/dbraw/zinc/32/02/77/168320277.db2.gz NIOMSKPWYJWJHH-IUCAKERBSA-N 1 3 195.266 0.214 20 30 ACEDHO CC(C#N)C(=O)NC[C@@H]1CC[N@@H+](C)C1 44823708 168320279 /nfs/dbraw/zinc/32/02/79/168320279.db2.gz NIOMSKPWYJWJHH-IUCAKERBSA-N 1 3 195.266 0.214 20 30 ACEDHO CC(C#N)C(=O)N[C@@H](C)CC[NH+](C)C 44825966 168336774 /nfs/dbraw/zinc/33/67/74/168336774.db2.gz PCKZBLOOVSGMKV-IUCAKERBSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)N[C@@H](C)CC[NH+](C)C 44825968 168337418 /nfs/dbraw/zinc/33/74/18/168337418.db2.gz PCKZBLOOVSGMKV-BDAKNGLRSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NCCC[NH+](C)C 44811489 168507802 /nfs/dbraw/zinc/50/78/02/168507802.db2.gz BLLRIAWZRQQEOU-MRVPVSSYSA-N 1 3 183.255 0.214 20 30 ACEDHO C[NH+]1CCC(CNCCC#N)CC1 44518330 171152091 /nfs/dbraw/zinc/15/20/91/171152091.db2.gz AJPBARBXOXXJGD-UHFFFAOYSA-N 1 3 181.283 0.831 20 30 ACEDHO [NH3+]CCC#CCN1CCCCC1 91692325 171196797 /nfs/dbraw/zinc/19/67/97/171196797.db2.gz JFMIJTXSBUHJMR-UHFFFAOYSA-N 1 3 166.268 0.825 20 30 ACEDHO [NH3+]CCC#CCN1CCCC1 91692330 171197193 /nfs/dbraw/zinc/19/71/93/171197193.db2.gz VYEQRXQPEAJLPZ-UHFFFAOYSA-N 1 3 152.241 0.434 20 30 ACEDHO CC(C#N)C(=O)NC[C@@H](C)C[NH+](C)C 308575964 346313093 /nfs/dbraw/zinc/31/30/93/346313093.db2.gz MSFHNHVOIONQGV-BDAKNGLRSA-N 1 3 197.282 0.460 20 30 ACEDHO C=CCN[C@H]1C[C@@H]([NH3+])C1(C)C 405379559 346664881 /nfs/dbraw/zinc/66/48/81/346664881.db2.gz IRSTXGLKHWMZME-SFYZADRCSA-N 1 3 154.257 0.888 20 30 ACEDHO N#CCCCCN1C[C@H]2C[NH2+]C[C@@H]2C1 82382631 343599319 /nfs/dbraw/zinc/59/93/19/343599319.db2.gz KEHRTSBYOVQNSU-GHMZBOCLSA-N 1 3 193.294 0.831 20 30 ACEDHO N#CCCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 82382629 343599408 /nfs/dbraw/zinc/59/94/08/343599408.db2.gz KEHRTSBYOVQNSU-PHIMTYICSA-N 1 3 193.294 0.831 20 30 ACEDHO N#CCCCCN1C[C@@H]2C[NH2+]C[C@H]2C1 82382630 343599422 /nfs/dbraw/zinc/59/94/22/343599422.db2.gz KEHRTSBYOVQNSU-QWRGUYRKSA-N 1 3 193.294 0.831 20 30 ACEDHO C=CCCN1C[C@@H]2C[NH2+]C[C@H]2C1 82849633 343614037 /nfs/dbraw/zinc/61/40/37/343614037.db2.gz YOOCSEHKXJDGGO-UWVGGRQHSA-N 1 3 166.268 0.714 20 30 ACEDHO C=CCCN1C[C@H]2C[NH2+]C[C@@H]2C1 82849632 343614226 /nfs/dbraw/zinc/61/42/26/343614226.db2.gz YOOCSEHKXJDGGO-NXEZZACHSA-N 1 3 166.268 0.714 20 30 ACEDHO C[C@H](CN)[NH2+]Cc1cccc(C#N)c1 235455543 344750788 /nfs/dbraw/zinc/75/07/88/344750788.db2.gz DUOXZLOYQONOTE-SECBINFHSA-N 1 3 189.262 0.995 20 30 ACEDHO C=CCC[N@@H+](C)C[C@@H](C)N 306714600 345566906 /nfs/dbraw/zinc/56/69/06/345566906.db2.gz FGMDNEHQZIWXMX-MRVPVSSYSA-N 1 3 142.246 0.842 20 30 ACEDHO C=CCC[N@H+](C)C[C@@H](C)N 306714600 345566908 /nfs/dbraw/zinc/56/69/08/345566908.db2.gz FGMDNEHQZIWXMX-MRVPVSSYSA-N 1 3 142.246 0.842 20 30 ACEDHO CC(C#N)C(=O)NCC[NH2+]C(C)(C)C 308491740 346307182 /nfs/dbraw/zinc/30/71/82/346307182.db2.gz BVVFTIWCGGLPMO-QMMMGPOBSA-N 1 3 197.282 0.650 20 30 ACEDHO CC(C#N)C(=O)NCC[NH2+]C(C)(C)C 308491739 346307615 /nfs/dbraw/zinc/30/76/15/346307615.db2.gz BVVFTIWCGGLPMO-MRVPVSSYSA-N 1 3 197.282 0.650 20 30 ACEDHO CC(C#N)C(=O)NC[C@H](C)C[NH+](C)C 308575968 346312951 /nfs/dbraw/zinc/31/29/51/346312951.db2.gz MSFHNHVOIONQGV-IUCAKERBSA-N 1 3 197.282 0.460 20 30 ACEDHO CC(C#N)C(=O)NC[C@H](C)C[NH+](C)C 308575966 346312998 /nfs/dbraw/zinc/31/29/98/346312998.db2.gz MSFHNHVOIONQGV-DTWKUNHWSA-N 1 3 197.282 0.460 20 30 ACEDHO CC(C#N)C(=O)NC[C@@H](C)C[NH+](C)C 308575970 346313073 /nfs/dbraw/zinc/31/30/73/346313073.db2.gz MSFHNHVOIONQGV-RKDXNWHRSA-N 1 3 197.282 0.460 20 30 ACEDHO CC(C#N)C(=O)NC(C)(C)C[NH+](C)C 308708134 346318389 /nfs/dbraw/zinc/31/83/89/346318389.db2.gz QDIFBWVQEWHIRS-MRVPVSSYSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NC(C)(C)C[NH+](C)C 308708137 346318446 /nfs/dbraw/zinc/31/84/46/346318446.db2.gz QDIFBWVQEWHIRS-QMMMGPOBSA-N 1 3 197.282 0.602 20 30 ACEDHO C=CCN[C@H]1C[C@H]([NH3+])C1(C)C 405379562 346664621 /nfs/dbraw/zinc/66/46/21/346664621.db2.gz IRSTXGLKHWMZME-YUMQZZPRSA-N 1 3 154.257 0.888 20 30 ACEDHO C=CC[NH2+][C@H]1C[C@H](N)C1(C)C 405379562 346664622 /nfs/dbraw/zinc/66/46/22/346664622.db2.gz IRSTXGLKHWMZME-YUMQZZPRSA-N 1 3 154.257 0.888 20 30 ACEDHO C=CC[NH2+][C@H]1C[C@@H](N)C1(C)C 405379559 346664884 /nfs/dbraw/zinc/66/48/84/346664884.db2.gz IRSTXGLKHWMZME-SFYZADRCSA-N 1 3 154.257 0.888 20 30 ACEDHO C=CCN[C@@H]1C[C@@H]([NH3+])C1(C)C 405379550 346664936 /nfs/dbraw/zinc/66/49/36/346664936.db2.gz IRSTXGLKHWMZME-HTQZYQBOSA-N 1 3 154.257 0.888 20 30 ACEDHO C=CC[NH2+][C@@H]1C[C@@H](N)C1(C)C 405379550 346664939 /nfs/dbraw/zinc/66/49/39/346664939.db2.gz IRSTXGLKHWMZME-HTQZYQBOSA-N 1 3 154.257 0.888 20 30 ACEDHO C=CCN[C@@H]1C[C@H]([NH3+])C1(C)C 405379556 346664950 /nfs/dbraw/zinc/66/49/50/346664950.db2.gz IRSTXGLKHWMZME-JGVFFNPUSA-N 1 3 154.257 0.888 20 30 ACEDHO C=CC[NH2+][C@@H]1C[C@H](N)C1(C)C 405379556 346664951 /nfs/dbraw/zinc/66/49/51/346664951.db2.gz IRSTXGLKHWMZME-JGVFFNPUSA-N 1 3 154.257 0.888 20 30 ACEDHO N#C[C@H]1CC[C@@H](NCCC[NH3+])C1 591668416 346819072 /nfs/dbraw/zinc/81/90/72/346819072.db2.gz PRMDPKQAWRVHMK-DTWKUNHWSA-N 1 3 167.256 0.617 20 30 ACEDHO N#C[C@H]1CC[C@@H]([NH2+]CCCN)C1 591668416 346819076 /nfs/dbraw/zinc/81/90/76/346819076.db2.gz PRMDPKQAWRVHMK-DTWKUNHWSA-N 1 3 167.256 0.617 20 30 ACEDHO CC(C#N)C(=O)NCC[C@@H](C)[NH+](C)C 597992908 346894063 /nfs/dbraw/zinc/89/40/63/346894063.db2.gz PETBFZXWDGEVIP-RKDXNWHRSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NCC[C@H](C)[NH+](C)C 597992905 346894268 /nfs/dbraw/zinc/89/42/68/346894268.db2.gz PETBFZXWDGEVIP-BDAKNGLRSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NCC[C@H](C)[NH+](C)C 597992907 346894290 /nfs/dbraw/zinc/89/42/90/346894290.db2.gz PETBFZXWDGEVIP-IUCAKERBSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NCC[C@@H](C)[NH+](C)C 597992906 346894396 /nfs/dbraw/zinc/89/43/96/346894396.db2.gz PETBFZXWDGEVIP-DTWKUNHWSA-N 1 3 197.282 0.602 20 30 ACEDHO C[NH2+]C1(CNC(=O)C(C)C#N)CCC1 600823565 346917239 /nfs/dbraw/zinc/91/72/39/346917239.db2.gz GSDYIDMXJSYLSH-MRVPVSSYSA-N 1 3 195.266 0.404 20 30 ACEDHO C[NH2+]C1(CNC(=O)C(C)C#N)CCC1 600823571 346917248 /nfs/dbraw/zinc/91/72/48/346917248.db2.gz GSDYIDMXJSYLSH-QMMMGPOBSA-N 1 3 195.266 0.404 20 30 ACEDHO C=CCC[NH+]1CCC(NCCO)CC1 631864870 347392773 /nfs/dbraw/zinc/39/27/73/347392773.db2.gz UJWSKORVZAWOKC-UHFFFAOYSA-N 1 3 198.310 0.609 20 30 ACEDHO C=CCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 82849631 351642398 /nfs/dbraw/zinc/64/23/98/351642398.db2.gz YOOCSEHKXJDGGO-AOOOYVTPSA-N 1 3 166.268 0.714 20 30 ACEDHO C=CCN1CC[C@H]([C@H](C)[NH3+])C1 156914025 351750578 /nfs/dbraw/zinc/75/05/78/351750578.db2.gz YDCYADJIBXVBQC-IUCAKERBSA-N 1 3 154.257 0.842 20 30 ACEDHO C=CCN1CC[C@H]([C@@H](C)[NH3+])C1 156914191 351750606 /nfs/dbraw/zinc/75/06/06/351750606.db2.gz YDCYADJIBXVBQC-BDAKNGLRSA-N 1 3 154.257 0.842 20 30 ACEDHO C=CCN1CC[C@@H]([C@@H](C)[NH3+])C1 156913874 351750727 /nfs/dbraw/zinc/75/07/27/351750727.db2.gz YDCYADJIBXVBQC-RKDXNWHRSA-N 1 3 154.257 0.842 20 30 ACEDHO C=CCN1CC[C@@H]([C@H](C)[NH3+])C1 156913721 351750779 /nfs/dbraw/zinc/75/07/79/351750779.db2.gz YDCYADJIBXVBQC-DTWKUNHWSA-N 1 3 154.257 0.842 20 30 ACEDHO C=CC[N@@H+]1CC[C@@](C)(CN)C1 235391396 351815289 /nfs/dbraw/zinc/81/52/89/351815289.db2.gz UNPHPTUHIIZXJN-VIFPVBQESA-N 1 3 154.257 0.843 20 30 ACEDHO C=CCN1CC[C@@](C)(C[NH3+])C1 235391396 351815282 /nfs/dbraw/zinc/81/52/82/351815282.db2.gz UNPHPTUHIIZXJN-VIFPVBQESA-N 1 3 154.257 0.843 20 30 ACEDHO C=CC[N@H+]1CC[C@@](C)(CN)C1 235391396 351815286 /nfs/dbraw/zinc/81/52/86/351815286.db2.gz UNPHPTUHIIZXJN-VIFPVBQESA-N 1 3 154.257 0.843 20 30 ACEDHO C=CCN1CC[C@](C)(C[NH3+])C1 235745959 351817086 /nfs/dbraw/zinc/81/70/86/351817086.db2.gz UNPHPTUHIIZXJN-SECBINFHSA-N 1 3 154.257 0.843 20 30 ACEDHO C=CC[N@H+]1CC[C@](C)(CN)C1 235745959 351817088 /nfs/dbraw/zinc/81/70/88/351817088.db2.gz UNPHPTUHIIZXJN-SECBINFHSA-N 1 3 154.257 0.843 20 30 ACEDHO C=CC[N@@H+]1CC[C@](C)(CN)C1 235745959 351817092 /nfs/dbraw/zinc/81/70/92/351817092.db2.gz UNPHPTUHIIZXJN-SECBINFHSA-N 1 3 154.257 0.843 20 30 ACEDHO C=CC1([NH+](C)C)CCNCC1 536953992 352192075 /nfs/dbraw/zinc/19/20/75/352192075.db2.gz KRFLRBHDATYKPZ-UHFFFAOYSA-N 1 3 154.257 0.856 20 30 ACEDHO C=CCCN1C[C@@H]([NH3+])C[C@@H]1C 575588935 352820550 /nfs/dbraw/zinc/82/05/50/352820550.db2.gz KQZUWMQKIOPWPH-IUCAKERBSA-N 1 3 154.257 0.984 20 30 ACEDHO C=CCCN1C[C@@H]([NH3+])C[C@H]1C 575588933 352820441 /nfs/dbraw/zinc/82/04/41/352820441.db2.gz KQZUWMQKIOPWPH-BDAKNGLRSA-N 1 3 154.257 0.984 20 30 ACEDHO C=CCCN1C[C@H]([NH3+])C[C@@H]1C 575588934 352820537 /nfs/dbraw/zinc/82/05/37/352820537.db2.gz KQZUWMQKIOPWPH-DTWKUNHWSA-N 1 3 154.257 0.984 20 30 ACEDHO C=CCCN1C[C@H]([NH3+])C[C@H]1C 575588936 352820713 /nfs/dbraw/zinc/82/07/13/352820713.db2.gz KQZUWMQKIOPWPH-RKDXNWHRSA-N 1 3 154.257 0.984 20 30 ACEDHO C=CCOCCN[C@H](C)C[C@@H](C)[NH3+] 643479501 352961420 /nfs/dbraw/zinc/96/14/20/352961420.db2.gz JEATUWVUOSPYSZ-NXEZZACHSA-N 1 3 186.299 0.904 20 30 ACEDHO C=CCOCCN[C@@H](C)C[C@H](C)[NH3+] 643479502 352961589 /nfs/dbraw/zinc/96/15/89/352961589.db2.gz JEATUWVUOSPYSZ-UWVGGRQHSA-N 1 3 186.299 0.904 20 30 ACEDHO C=CCOCCN[C@@H](C)C[C@@H](C)[NH3+] 643479504 352961615 /nfs/dbraw/zinc/96/16/15/352961615.db2.gz JEATUWVUOSPYSZ-ZJUUUORDSA-N 1 3 186.299 0.904 20 30 ACEDHO C=CCOCCN[C@H](C)C[C@H](C)[NH3+] 643479503 352962013 /nfs/dbraw/zinc/96/20/13/352962013.db2.gz JEATUWVUOSPYSZ-VHSXEESVSA-N 1 3 186.299 0.904 20 30 ACEDHO CC(C#N)C(=O)N[C@H](C)CC[NH+](C)C 44825969 409361649 /nfs/dbraw/zinc/36/16/49/409361649.db2.gz PCKZBLOOVSGMKV-RKDXNWHRSA-N 1 3 197.282 0.602 20 30 ACEDHO CC(C#N)C(=O)NCC(C)(C)[NH+](C)C 44827777 409362355 /nfs/dbraw/zinc/36/23/55/409362355.db2.gz CPURUFZYTBNUKT-MRVPVSSYSA-N 1 3 197.282 0.602 20 30 ACEDHO C=CCC[N@H+]1CC[C@@H](CN)C1 70593256 409429895 /nfs/dbraw/zinc/42/98/95/409429895.db2.gz WELMGSMBFBLWSB-VIFPVBQESA-N 1 3 154.257 0.843 20 30 ACEDHO C=CCC[N@@H+]1CC[C@@H](CN)C1 70593256 409429902 /nfs/dbraw/zinc/42/99/02/409429902.db2.gz WELMGSMBFBLWSB-VIFPVBQESA-N 1 3 154.257 0.843 20 30 ACEDHO C=CCC[N@H+]1CC[C@H](CN)C1 70593255 409430297 /nfs/dbraw/zinc/43/02/97/409430297.db2.gz WELMGSMBFBLWSB-SECBINFHSA-N 1 3 154.257 0.843 20 30 ACEDHO C=CCC[N@@H+]1CC[C@H](CN)C1 70593255 409430300 /nfs/dbraw/zinc/43/03/00/409430300.db2.gz WELMGSMBFBLWSB-SECBINFHSA-N 1 3 154.257 0.843 20 30 ACEDHO C=CCN(CCOCC[NH3+])C1CC1 131659703 409485893 /nfs/dbraw/zinc/48/58/93/409485893.db2.gz PEALGBMEMTXZSX-UHFFFAOYSA-N 1 3 184.283 0.612 20 30 ACEDHO C=CCCN1CCC[C@@H]1C[NH3+] 133246147 409493551 /nfs/dbraw/zinc/49/35/51/409493551.db2.gz YDXSSHNLUZUKCU-SECBINFHSA-N 1 3 154.257 0.986 20 30 ACEDHO C=CCCN(C)CCC[NH3+] 133221774 409493991 /nfs/dbraw/zinc/49/39/91/409493991.db2.gz ZYDMCLIXXVUNLB-UHFFFAOYSA-N 1 3 142.246 0.843 20 30 ACEDHO C=CCC[N@H+](C)CCCN 133221774 409493994 /nfs/dbraw/zinc/49/39/94/409493994.db2.gz ZYDMCLIXXVUNLB-UHFFFAOYSA-N 1 3 142.246 0.843 20 30 ACEDHO C=CCC[N@@H+](C)CCCN 133221774 409493998 /nfs/dbraw/zinc/49/39/98/409493998.db2.gz ZYDMCLIXXVUNLB-UHFFFAOYSA-N 1 3 142.246 0.843 20 30 ACEDHO C=CC[N@@H+](C)C1(CN)CCC1 307663876 409666897 /nfs/dbraw/zinc/66/68/97/409666897.db2.gz XXJCAMPHFHDWRL-UHFFFAOYSA-N 1 3 154.257 0.986 20 30 ACEDHO C=CC[N@H+](C)C1(CN)CCC1 307663876 409666904 /nfs/dbraw/zinc/66/69/04/409666904.db2.gz XXJCAMPHFHDWRL-UHFFFAOYSA-N 1 3 154.257 0.986 20 30 ACEDHO C=CCCCNC1(CO)CC[NH2+]CC1 662285394 409711847 /nfs/dbraw/zinc/71/18/47/409711847.db2.gz GBKQUGNCKPKEGS-UHFFFAOYSA-N 1 3 198.310 0.657 20 30 ACEDHO C=CCCNC1(CO)CC[NH2+]CC1 662286021 409712253 /nfs/dbraw/zinc/71/22/53/409712253.db2.gz PIOPGVGITMRSDN-UHFFFAOYSA-N 1 3 184.283 0.267 20 30 ACEDHO C=CCOCCN[C@H]1CCC[C@@H]1C[NH3+] 379497070 409847675 /nfs/dbraw/zinc/84/76/75/409847675.db2.gz GDLSDPFJLZJCQT-MNOVXSKESA-N 1 3 198.310 0.906 20 30 ACEDHO C=CCOCCN[C@H]1CCC[C@H]1C[NH3+] 379497071 409845432 /nfs/dbraw/zinc/84/54/32/409845432.db2.gz GDLSDPFJLZJCQT-QWRGUYRKSA-N 1 3 198.310 0.906 20 30 ACEDHO C=CCOCC[NH2+][C@H]1CCC[C@H]1CN 379497071 409845436 /nfs/dbraw/zinc/84/54/36/409845436.db2.gz GDLSDPFJLZJCQT-QWRGUYRKSA-N 1 3 198.310 0.906 20 30 ACEDHO C=CCOCCN[C@@H]1CCC[C@@H]1C[NH3+] 379497066 409846624 /nfs/dbraw/zinc/84/66/24/409846624.db2.gz GDLSDPFJLZJCQT-GHMZBOCLSA-N 1 3 198.310 0.906 20 30 ACEDHO C=CCOCC[NH2+][C@@H]1CCC[C@@H]1CN 379497066 409846633 /nfs/dbraw/zinc/84/66/33/409846633.db2.gz GDLSDPFJLZJCQT-GHMZBOCLSA-N 1 3 198.310 0.906 20 30 ACEDHO C=CCOCCN[C@@H]1CCC[C@H]1C[NH3+] 379497072 409846794 /nfs/dbraw/zinc/84/67/94/409846794.db2.gz GDLSDPFJLZJCQT-WDEREUQCSA-N 1 3 198.310 0.906 20 30 ACEDHO C=CCOCC[NH2+][C@@H]1CCC[C@H]1CN 379497072 409846799 /nfs/dbraw/zinc/84/67/99/409846799.db2.gz GDLSDPFJLZJCQT-WDEREUQCSA-N 1 3 198.310 0.906 20 30 ACEDHO C=CCOCC[NH2+][C@H]1CCC[C@@H]1CN 379497070 409847681 /nfs/dbraw/zinc/84/76/81/409847681.db2.gz GDLSDPFJLZJCQT-MNOVXSKESA-N 1 3 198.310 0.906 20 30 ACEDHO C=CCC[NH2+][C@@H]1CCOC[C@H]1[C@H](C)N 665237483 409851703 /nfs/dbraw/zinc/85/17/03/409851703.db2.gz BPRGOVOMRYKICU-GARJFASQSA-N 1 3 198.310 0.904 20 30 ACEDHO C=CCC[NH2+][C@@H]1CCOC[C@@H]1[C@H](C)N 665237485 409852845 /nfs/dbraw/zinc/85/28/45/409852845.db2.gz BPRGOVOMRYKICU-HBNTYKKESA-N 1 3 198.310 0.904 20 30 ACEDHO C=CCC[NH2+][C@@H]1CCOC[C@H]1[C@@H](C)N 665237486 409853322 /nfs/dbraw/zinc/85/33/22/409853322.db2.gz BPRGOVOMRYKICU-OUAUKWLOSA-N 1 3 198.310 0.904 20 30 ACEDHO C=CCC[NH2+][C@@H]1CCOC[C@@H]1[C@@H](C)N 665237484 409853586 /nfs/dbraw/zinc/85/35/86/409853586.db2.gz BPRGOVOMRYKICU-GMTAPVOTSA-N 1 3 198.310 0.904 20 30 ACEDHO C=CCNC(=[NH2+])NCCNC(C)(C)C 308893594 573656075 /nfs/dbraw/zinc/65/60/75/573656075.db2.gz YKXWIMYRBHDJMM-UHFFFAOYSA-N 1 3 198.314 0.465 20 30 ACEDHO C[C@H]1C[NH+]=C(NCCNC(C)(C)C)N1 308875087 573669001 /nfs/dbraw/zinc/66/90/01/573669001.db2.gz MZDDMBRPCFKXJL-QMMMGPOBSA-N 1 3 198.314 0.312 20 30 ACEDHO C#CCCN1C[C@@H]2C[NH2+]C[C@H]2C1 85283310 630455878 /nfs/dbraw/zinc/45/58/78/630455878.db2.gz WWIQIDQJYBBRAF-UWVGGRQHSA-N 1 3 164.252 0.161 20 30 ACEDHO C#CCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 85283305 630456348 /nfs/dbraw/zinc/45/63/48/630456348.db2.gz WWIQIDQJYBBRAF-AOOOYVTPSA-N 1 3 164.252 0.161 20 30 ACEDHO C=CCCC[C@@H](N)C(=O)NCC[NH2+]C 911748061 630810364 /nfs/dbraw/zinc/81/03/64/630810364.db2.gz JCINREYGYREOHA-SECBINFHSA-N 1 3 199.298 0.006 20 30 ACEDHO C=CCCC[C@H](N)C(=O)NCC[NH2+]C 911748062 630810894 /nfs/dbraw/zinc/81/08/94/630810894.db2.gz JCINREYGYREOHA-VIFPVBQESA-N 1 3 199.298 0.006 20 30 ACEDHO C=CCC[C@@H](O)CN(C)CCC[NH3+] 923290145 630893710 /nfs/dbraw/zinc/89/37/10/630893710.db2.gz DAWCNNDQGXXDAO-SNVBAGLBSA-N 1 3 186.299 0.594 20 30 ACEDHO C=CCC[C@H](O)CN(C)CCC[NH3+] 923290144 630894790 /nfs/dbraw/zinc/89/47/90/630894790.db2.gz DAWCNNDQGXXDAO-JTQLQIEISA-N 1 3 186.299 0.594 20 30 ACEDHO C=CCC[C@@H](O)CN(C)C1CC([NH3+])C1 923361252 630898044 /nfs/dbraw/zinc/89/80/44/630898044.db2.gz HKFJYRMFSADGHL-VQXHTEKXSA-N 1 3 198.310 0.735 20 30 ACEDHO C=CCC[C@H](O)CN(C)C1CC([NH3+])C1 923361251 630898616 /nfs/dbraw/zinc/89/86/16/630898616.db2.gz HKFJYRMFSADGHL-ILDUYXDCSA-N 1 3 198.310 0.735 20 30 ACEDHO C=CCC[N@@H+](C)C[C@H](C)N 306193594 631169007 /nfs/dbraw/zinc/16/90/07/631169007.db2.gz FGMDNEHQZIWXMX-QMMMGPOBSA-N 1 3 142.246 0.842 20 30 ACEDHO C=CCC[N@H+](C)C[C@H](C)N 306193594 631169009 /nfs/dbraw/zinc/16/90/09/631169009.db2.gz FGMDNEHQZIWXMX-QMMMGPOBSA-N 1 3 142.246 0.842 20 30 ACEDHO