smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC[NH+](C)CCC(C)C 149472231 538010908 /nfs/dbraw/zinc/01/09/08/538010908.db2.gz MBROYQPTQBQIPC-UHFFFAOYSA-N 1 0 171.328 3.010 40 0 AGABRO [NH3+]C1(c2cccc3ccccc23)CCC1 11885354 571731897 /nfs/dbraw/zinc/73/18/97/571731897.db2.gz DJWZIILODCSAQQ-UHFFFAOYSA-N 1 0 197.281 3.178 40 0 AGABRO CC(C)c1nc(-c2ccccc2)c[nH]1 116875919 571797189 /nfs/dbraw/zinc/79/71/89/571797189.db2.gz ZVUVADUUPRZJRF-UHFFFAOYSA-N 1 0 186.258 3.200 40 0 AGABRO CCCC[C@@H]1[NH2+]CCc2sccc21 41207165 582477988 /nfs/dbraw/zinc/47/79/88/582477988.db2.gz HVNZAJMJTYPMAP-JTQLQIEISA-N 1 0 195.331 3.125 40 0 AGABRO CCCC[C@H]1[NH2+]CCc2sccc21 41207164 582478124 /nfs/dbraw/zinc/47/81/24/582478124.db2.gz HVNZAJMJTYPMAP-SNVBAGLBSA-N 1 0 195.331 3.125 40 0 AGABRO CC(C)[NH2+]CCC1CCCCCC1 1646348 342954251 /nfs/dbraw/zinc/95/42/51/342954251.db2.gz XBMRORPXHSISOB-UHFFFAOYSA-N 1 0 183.339 3.345 40 0 AGABRO Cc1ccc2ccccc2c1C[NH+](C)C 1662349 342955221 /nfs/dbraw/zinc/95/52/21/342955221.db2.gz GGNREXNVFCJNIR-UHFFFAOYSA-N 1 0 199.297 3.210 40 0 AGABRO C[NH+](C)Cc1ccc(C(C)(C)C)cc1 1755792 342963790 /nfs/dbraw/zinc/96/37/90/342963790.db2.gz NLVFHLWFCBHNDQ-UHFFFAOYSA-N 1 0 191.318 3.046 40 0 AGABRO CC1=CCC[N@@H+](C)[C@H]1c1ccccc1 5707103 343006711 /nfs/dbraw/zinc/00/67/11/343006711.db2.gz SVLJEYZSHGHQPC-CYBMUJFWSA-N 1 0 187.286 3.010 40 0 AGABRO CC/C(C)=C1\CC(C)(C)[NH+]=C1C 17314003 343046485 /nfs/dbraw/zinc/04/64/85/343046485.db2.gz CIKOYDSGGAIVHQ-CSKARUKUSA-N 1 0 165.280 3.356 40 0 AGABRO CCC(CC)C[NH2+]CC(CC)CC 32136663 343098122 /nfs/dbraw/zinc/09/81/22/343098122.db2.gz GMNWTLFWRGGMHW-UHFFFAOYSA-N 1 0 185.355 3.448 40 0 in-vitro AGABRO C[NH2+]CC[C@@H](C)c1ccccc1Cl 41209281 343232502 /nfs/dbraw/zinc/23/25/02/343232502.db2.gz VOLNOEUIPUKIAJ-SECBINFHSA-N 1 0 197.709 3.053 40 0 AGABRO Cc1cccc([C@H]([NH3+])CCC(C)C)c1 43374440 343251683 /nfs/dbraw/zinc/25/16/83/343251683.db2.gz XNHAEUNVQZCFEA-CYBMUJFWSA-N 1 0 191.318 3.431 40 0 AGABRO Cc1ccc([C@H]([NH3+])C2CCCCC2)o1 43609819 343256580 /nfs/dbraw/zinc/25/65/80/343256580.db2.gz QZUGBSZWZKZYCC-GFCCVEGCSA-N 1 0 193.290 3.168 40 0 AGABRO Cc1ccc([C@@H]([NH3+])CCC(C)C)o1 43610100 343256593 /nfs/dbraw/zinc/25/65/93/343256593.db2.gz KNAQSNVZLDYZOX-JTQLQIEISA-N 1 0 181.279 3.024 40 0 AGABRO Cc1ccc([C@H]([NH3+])CCC(C)C)o1 43610098 343256601 /nfs/dbraw/zinc/25/66/01/343256601.db2.gz KNAQSNVZLDYZOX-SNVBAGLBSA-N 1 0 181.279 3.024 40 0 AGABRO Cc1ccc([C@@H]([NH3+])C2CCCCC2)o1 43609823 343256670 /nfs/dbraw/zinc/25/66/70/343256670.db2.gz QZUGBSZWZKZYCC-LBPRGKRZSA-N 1 0 193.290 3.168 40 0 AGABRO CCCCC[C@H]([NH3+])c1ccc(C)o1 49844641 343277353 /nfs/dbraw/zinc/27/73/53/343277353.db2.gz WKKYWVQNHUBQDS-JTQLQIEISA-N 1 0 181.279 3.168 40 0 AGABRO CCCCC[C@@H]([NH3+])c1ccc(C)o1 49844642 343277373 /nfs/dbraw/zinc/27/73/73/343277373.db2.gz WKKYWVQNHUBQDS-SNVBAGLBSA-N 1 0 181.279 3.168 40 0 AGABRO CCCC[C@H]([NH3+])c1cccc(F)c1 53789674 343316664 /nfs/dbraw/zinc/31/66/64/343316664.db2.gz OXFNDJHCDJMSLH-NSHDSACASA-N 1 0 181.254 3.016 40 0 AGABRO CC(C)[C@@H]([NH3+])c1cccc2ccccc12 54438825 343324402 /nfs/dbraw/zinc/32/44/02/343324402.db2.gz YVQMRLAEVOPBLX-CQSZACIVSA-N 1 0 199.297 3.496 40 0 AGABRO Cc1cc(F)ccc1[C@H]([NH3+])C(C)(C)C 55222660 343334877 /nfs/dbraw/zinc/33/48/77/343334877.db2.gz KQHOQUHRCHSXJB-NSHDSACASA-N 1 0 195.281 3.180 40 0 AGABRO Cc1cc(F)ccc1[C@@H]([NH3+])C(C)(C)C 55222662 343334895 /nfs/dbraw/zinc/33/48/95/343334895.db2.gz KQHOQUHRCHSXJB-LLVKDONJSA-N 1 0 195.281 3.180 40 0 AGABRO CCC[N@@H+]1CCC[C@H]1c1ccsc1 72221685 343565348 /nfs/dbraw/zinc/56/53/48/343565348.db2.gz BICZITJYDDCYQB-NSHDSACASA-N 1 0 195.331 3.295 40 0 AGABRO CCC[N@@H+]1CCCC[C@@H]1c1ccco1 72221559 343565355 /nfs/dbraw/zinc/56/53/55/343565355.db2.gz QITKTKJHCHRVKZ-LLVKDONJSA-N 1 0 193.290 3.217 40 0 AGABRO CCC[N@@H+]1CCCC[C@H]1c1ccoc1 72221615 343565357 /nfs/dbraw/zinc/56/53/57/343565357.db2.gz DBXLVKBKPPLCSW-LBPRGKRZSA-N 1 0 193.290 3.217 40 0 AGABRO CCC[N@@H+]1CCCC[C@H]1c1ccco1 72221560 343565367 /nfs/dbraw/zinc/56/53/67/343565367.db2.gz QITKTKJHCHRVKZ-NSHDSACASA-N 1 0 193.290 3.217 40 0 AGABRO CC1CC(C[NH2+]C2CCCCCC2)C1 85393983 343643253 /nfs/dbraw/zinc/64/32/53/343643253.db2.gz UNLLPLOMZOMCMT-UHFFFAOYSA-N 1 0 195.350 3.345 40 0 AGABRO C/C(=C\c1ccccc1)C[NH2+]C(C)C 67802981 166051743 /nfs/dbraw/zinc/05/17/43/166051743.db2.gz ZCURXQGQLMRLIX-FMIVXFBMSA-N 1 0 189.302 3.088 40 0 AGABRO C1=C(CC[NH2+]C2CCC2)CCCC1 44480186 166071475 /nfs/dbraw/zinc/07/14/75/166071475.db2.gz FPPXUQNQFPACAO-UHFFFAOYSA-N 1 0 179.307 3.019 40 0 AGABRO C1=CC/C(=C/[NH+]2CCCCC2)CC1 104510497 166073571 /nfs/dbraw/zinc/07/35/71/166073571.db2.gz GZEDWXBOYJVWHU-QXMHVHEDSA-N 1 0 177.291 3.096 40 0 AGABRO C1CCC(C[NH2+]CCCC2CC2)CC1 96528428 166087983 /nfs/dbraw/zinc/08/79/83/166087983.db2.gz YDZJLBFXUJDDFA-UHFFFAOYSA-N 1 0 195.350 3.347 40 0 AGABRO C1CCC([NH2+]CCCC2CC2)CC1 96528407 166088164 /nfs/dbraw/zinc/08/81/64/166088164.db2.gz ANWMUTJKIABLSZ-UHFFFAOYSA-N 1 0 181.323 3.099 40 0 AGABRO C1CCC([NH2+]C2CCCCC2)CC1 982093 166088643 /nfs/dbraw/zinc/08/86/43/166088643.db2.gz XBPCUCUWBYBCDP-UHFFFAOYSA-N 1 0 181.323 3.241 40 0 in-vitro,metabolite AGABRO CC(C)(C)CC(C)(C)[NH2+]C1CCC1 44481514 166347701 /nfs/dbraw/zinc/34/77/01/166347701.db2.gz AFHQOYKHLNUOEW-UHFFFAOYSA-N 1 0 183.339 3.343 40 0 AGABRO CC(C)(C)CC([NH3+])CC(C)(C)C 1680010 166348901 /nfs/dbraw/zinc/34/89/01/166348901.db2.gz JLWNQTVWVMNRAM-UHFFFAOYSA-N 1 0 171.328 3.186 40 0 AGABRO CC(C)=CC[NH+](C(C)C)C(C)C 95611829 166415555 /nfs/dbraw/zinc/41/55/55/166415555.db2.gz OFFPOTBIIBITPE-UHFFFAOYSA-N 1 0 169.312 3.071 40 0 AGABRO CC(C)CC1(CC(C)C)CC[NH2+]C1 64875714 166436617 /nfs/dbraw/zinc/43/66/17/166436617.db2.gz CEKSQLRNPVPVCH-UHFFFAOYSA-N 1 0 183.339 3.058 40 0 AGABRO CC(C)CC[C@H]([NH3+])c1cccc(F)c1 43374342 166452372 /nfs/dbraw/zinc/45/23/72/166452372.db2.gz RDVHGHTYRRONRU-LBPRGKRZSA-N 1 0 195.281 3.262 40 0 AGABRO CC(C)[NH2+]Cc1ccc(C(C)C)cc1 10436228 166541922 /nfs/dbraw/zinc/54/19/22/166541922.db2.gz CDQCVQYXHFRKQN-UHFFFAOYSA-N 1 0 191.318 3.308 40 0 AGABRO CC(C)[NH2+][C@@H](C)c1ccn(C(C)C)c1 78406007 166545863 /nfs/dbraw/zinc/54/58/63/166545863.db2.gz SMXHKMDABBSZIQ-NSHDSACASA-N 1 0 194.322 3.128 40 0 AGABRO CC(C)[NH2+][C@H](C)[C@H](C)c1ccccc1 1565290 166549603 /nfs/dbraw/zinc/54/96/03/166549603.db2.gz XJQQJHAMPXNGPH-NWDGAFQWSA-N 1 0 191.318 3.177 40 0 AGABRO CC(C)c1ccc(CC[C@@H](C)[NH3+])cc1 9280626 166633152 /nfs/dbraw/zinc/63/31/52/166633152.db2.gz XSRNLBCKSDBTAO-LLVKDONJSA-N 1 0 191.318 3.090 40 0 AGABRO CC1(C)[C@@H]([N+]#N)[C@@]2(C)CC[C@@H]1C2 5004525 166700106 /nfs/dbraw/zinc/70/01/06/166700106.db2.gz IIDDTVDKQFKZGB-MRTMQBJTSA-N 1 0 165.260 3.054 40 0 AGABRO CCCCC1CC(C[NH2+]C(C)C)C1 85392684 166846522 /nfs/dbraw/zinc/84/65/22/166846522.db2.gz ODOXFPSGJGMMJD-UHFFFAOYSA-N 1 0 183.339 3.201 40 0 AGABRO CCCCC1CC(C[NH2+]CCC)C1 85392680 166846548 /nfs/dbraw/zinc/84/65/48/166846548.db2.gz VJVQQJWKVPHCBT-UHFFFAOYSA-N 1 0 183.339 3.202 40 0 AGABRO CCCCCCC1CCC([NH3+])CC1 1697816 166849465 /nfs/dbraw/zinc/84/94/65/166849465.db2.gz FFJNGIHLJPVTBK-UHFFFAOYSA-N 1 0 183.339 3.474 40 0 AGABRO CCCCCC[NH2+]C1CCCCC1 2509147 166852404 /nfs/dbraw/zinc/85/24/04/166852404.db2.gz SDGLZYZMEJGJDJ-UHFFFAOYSA-N 1 0 183.339 3.489 40 0 AGABRO CCCCC[NH2+]Cc1cc(C)oc1C 85396381 166866990 /nfs/dbraw/zinc/86/69/90/166866990.db2.gz WPXBTCNDTYUBCI-UHFFFAOYSA-N 1 0 195.306 3.176 40 0 AGABRO CCCCC[C@H]([NH3+])c1cccc(F)c1 53789681 166876896 /nfs/dbraw/zinc/87/68/96/166876896.db2.gz HMRKSMRNAAPPPI-LBPRGKRZSA-N 1 0 195.281 3.406 40 0 AGABRO CCCC[NH+](CCC)CCCC 1591857 166887264 /nfs/dbraw/zinc/88/72/64/166887264.db2.gz VEBPYKMCKZTFPJ-UHFFFAOYSA-N 1 0 171.328 3.299 40 0 AGABRO CCCC[N@@H+]1CCC[C@H]1c1ccco1 72221553 166890824 /nfs/dbraw/zinc/89/08/24/166890824.db2.gz DZINVESUUDADSZ-NSHDSACASA-N 1 0 193.290 3.217 40 0 AGABRO CCC[NH2+][C@@H](C)c1ccn(C(C)C)c1 78405945 166994172 /nfs/dbraw/zinc/99/41/72/166994172.db2.gz WTAYIWANSQNYCC-NSHDSACASA-N 1 0 194.322 3.130 40 0 AGABRO CCC[NH2+][C@H](C)c1cc(F)cc(F)c1 43388082 167000859 /nfs/dbraw/zinc/00/08/59/167000859.db2.gz KVZOYADVRWUIQE-MRVPVSSYSA-N 1 0 199.244 3.025 40 0 AGABRO CCC[NH2+][C@H](C)c1ccn(C(C)C)c1 78405948 167001319 /nfs/dbraw/zinc/00/13/19/167001319.db2.gz WTAYIWANSQNYCC-LLVKDONJSA-N 1 0 194.322 3.130 40 0 AGABRO CCC[C@@H]([NH3+])c1cccc(C)c1C 41200192 167047637 /nfs/dbraw/zinc/04/76/37/167047637.db2.gz IKLDDWSUHKLYJE-GFCCVEGCSA-N 1 0 177.291 3.103 40 0 AGABRO CCC[C@@H]([NH3+])c1cccc(Cl)c1 37466231 167047655 /nfs/dbraw/zinc/04/76/55/167047655.db2.gz LYKCBNQUAIZXRL-SNVBAGLBSA-N 1 0 183.682 3.140 40 0 AGABRO CCC[C@@H]([NH3+])c1ccccc1Cl 38078512 167047714 /nfs/dbraw/zinc/04/77/14/167047714.db2.gz KRMVPJTVBHKRGM-SNVBAGLBSA-N 1 0 183.682 3.140 40 0 AGABRO CCC[C@H]([NH3+])c1cccc(Cl)c1 37466229 167081484 /nfs/dbraw/zinc/08/14/84/167081484.db2.gz LYKCBNQUAIZXRL-JTQLQIEISA-N 1 0 183.682 3.140 40 0 AGABRO CCC[C@H]([NH3+])c1ccccc1Cl 38078511 167082059 /nfs/dbraw/zinc/08/20/59/167082059.db2.gz KRMVPJTVBHKRGM-JTQLQIEISA-N 1 0 183.682 3.140 40 0 AGABRO CCC[C@H]([NH3+])c1cccc(C)c1C 41200189 167083165 /nfs/dbraw/zinc/08/31/65/167083165.db2.gz IKLDDWSUHKLYJE-LBPRGKRZSA-N 1 0 177.291 3.103 40 0 AGABRO CCCc1[nH+]c(CC)cc2[nH]ccc12 223717147 167111039 /nfs/dbraw/zinc/11/10/39/167111039.db2.gz DICBKVTWAIRAJD-UHFFFAOYSA-N 1 0 188.274 3.078 40 0 AGABRO CC[NH+]1C(C)(C)CCCC1(C)C 5851512 167198416 /nfs/dbraw/zinc/19/84/16/167198416.db2.gz DIRYDVOOUHTURX-UHFFFAOYSA-N 1 0 169.312 3.049 40 0 AGABRO CC[N@@H+]1CCCC[C@H]1c1cccs1 72221651 167201306 /nfs/dbraw/zinc/20/13/06/167201306.db2.gz URTJQUNPZXBLLW-JTQLQIEISA-N 1 0 195.331 3.295 40 0 AGABRO CC[N@@H+]1CCCC[C@@H]1c1cccs1 72221650 167203612 /nfs/dbraw/zinc/20/36/12/167203612.db2.gz URTJQUNPZXBLLW-SNVBAGLBSA-N 1 0 195.331 3.295 40 0 AGABRO CC[N@@H+]1CCCC[C@@H]1c1ccsc1 72221690 167203963 /nfs/dbraw/zinc/20/39/63/167203963.db2.gz YPZARBPDRDXPDI-LLVKDONJSA-N 1 0 195.331 3.295 40 0 AGABRO CC[N@@H+]1CCCC[C@H]1c1ccsc1 72221691 167204166 /nfs/dbraw/zinc/20/41/66/167204166.db2.gz YPZARBPDRDXPDI-NSHDSACASA-N 1 0 195.331 3.295 40 0 AGABRO CC[NH2+][C@@H](CC)c1ccccc1Cl 38078607 167287838 /nfs/dbraw/zinc/28/78/38/167287838.db2.gz ASDPKSBEYNFUIF-NSHDSACASA-N 1 0 197.709 3.401 40 0 AGABRO CC[NH2+][C@H](CC)c1ccccc1Cl 38078608 167298476 /nfs/dbraw/zinc/29/84/76/167298476.db2.gz ASDPKSBEYNFUIF-LLVKDONJSA-N 1 0 197.709 3.401 40 0 AGABRO CC[C@H](C)[NH2+]C[C@H](C)c1ccccc1 10474941 167615138 /nfs/dbraw/zinc/61/51/38/167615138.db2.gz WODPNHSKTCJCDH-RYUDHWBXSA-N 1 0 191.318 3.178 40 0 AGABRO C[NH2+]CC[C@H](C)c1ccccc1Cl 41209279 168000341 /nfs/dbraw/zinc/00/03/41/168000341.db2.gz VOLNOEUIPUKIAJ-VIFPVBQESA-N 1 0 197.709 3.053 40 0 AGABRO C[NH2+][C@@H]1CCc2ccc(C(C)C)cc21 42405201 168043129 /nfs/dbraw/zinc/04/31/29/168043129.db2.gz AEUQAHYCMNBKMS-CYBMUJFWSA-N 1 0 189.302 3.017 40 0 AGABRO C[NH2+][C@H]1CCc2ccc(C(C)C)cc21 42405203 168059984 /nfs/dbraw/zinc/05/99/84/168059984.db2.gz AEUQAHYCMNBKMS-ZDUSSCGKSA-N 1 0 189.302 3.017 40 0 AGABRO C[C@@H](c1ccccc1)[NH+]1CCCCC1 33978578 168404101 /nfs/dbraw/zinc/40/41/01/168404101.db2.gz YJRQILVMFCZHHL-LBPRGKRZSA-N 1 0 189.302 3.234 40 0 AGABRO Cc1ccc(C(C)(C)C[C@@H](C)[NH3+])cc1 11631329 168802433 /nfs/dbraw/zinc/80/24/33/168802433.db2.gz CXQKDNDLJVYWPE-LLVKDONJSA-N 1 0 191.318 3.010 40 0 AGABRO Cc1ccc(F)cc1[C@@H]([NH3+])C(C)(C)C 52232351 168820740 /nfs/dbraw/zinc/82/07/40/168820740.db2.gz DLELHKLTMRREIT-LLVKDONJSA-N 1 0 195.281 3.180 40 0 AGABRO Cc1ccc([C@H]([NH3+])CC(C)(C)C)o1 43609951 168842653 /nfs/dbraw/zinc/84/26/53/168842653.db2.gz WRAINZWOZVIANV-SECBINFHSA-N 1 0 181.279 3.024 40 0 AGABRO Cc1ccc2ccccc2[n+]1C(C)C 6504156 168854637 /nfs/dbraw/zinc/85/46/37/168854637.db2.gz RWPBFDVWEZKYFL-UHFFFAOYSA-N 1 0 186.278 3.017 40 0 AGABRO Cc1cccc([C@@H]([NH3+])CCC(C)C)c1 43374442 168873003 /nfs/dbraw/zinc/87/30/03/168873003.db2.gz XNHAEUNVQZCFEA-ZDUSSCGKSA-N 1 0 191.318 3.431 40 0 AGABRO Cc1ccsc1[C@@H]([NH3+])CC(C)C 42728970 168895368 /nfs/dbraw/zinc/89/53/68/168895368.db2.gz NTLUCHHLHANOQL-VIFPVBQESA-N 1 0 183.320 3.102 40 0 AGABRO [NH2+]=C/C=C/c1ccc(Cl)cc1 5861668 169143242 /nfs/dbraw/zinc/14/32/42/169143242.db2.gz MKIMQVKHYSFYJX-YRQZUTJYSA-N 1 0 165.623 3.003 40 0 AGABRO [NH3+]C1CCC(CC2CCCC2)CC1 1673767 169172093 /nfs/dbraw/zinc/17/20/93/169172093.db2.gz HJIQQQKDNLJLCB-UHFFFAOYSA-N 1 0 181.323 3.084 40 0 AGABRO [NH3+]C1CCC(C2CCCCC2)CC1 1685010 169172768 /nfs/dbraw/zinc/17/27/68/169172768.db2.gz HUCGKSXUGYWDMJ-UHFFFAOYSA-N 1 0 181.323 3.084 40 0 AGABRO [NH3+]Cc1cc2cc(Cl)ccc2s1 82910961 169221062 /nfs/dbraw/zinc/22/10/62/169221062.db2.gz GUPZZKIJEGTOAE-UHFFFAOYSA-N 1 0 197.690 3.013 40 0 AGABRO [NH3+][C@@H](c1cccc2ccccc12)C1CC1 3739174 169249932 /nfs/dbraw/zinc/24/99/32/169249932.db2.gz JBORQMMLVDXKRU-CQSZACIVSA-N 1 0 197.281 3.250 40 0 AGABRO [NH3+][C@@H]1[C@H]2CCC[C@@H]1CC1=C2CCCC1 3882994 169260882 /nfs/dbraw/zinc/26/08/82/169260882.db2.gz RNIDTNZHNRWZFL-WXHSDQCUSA-N 1 0 191.318 3.004 40 0 AGABRO [NH3+][C@H](c1cccc2ccccc12)C1CC1 3739175 169269683 /nfs/dbraw/zinc/26/96/83/169269683.db2.gz JBORQMMLVDXKRU-AWEZNQCLSA-N 1 0 197.281 3.250 40 0 AGABRO [NH3+][C@H]1[C@H]2CCC[C@@H]1C1=C(CCCC1)C2 3882995 169281343 /nfs/dbraw/zinc/28/13/43/169281343.db2.gz RNIDTNZHNRWZFL-UHTWSYAYSA-N 1 0 191.318 3.004 40 0 AGABRO C#[N+]c1c(C)cccc1CC 104394719 169467216 /nfs/dbraw/zinc/46/72/16/169467216.db2.gz XVHOBCRLMTUWTH-UHFFFAOYSA-N 1 0 145.205 3.108 40 0 AGABRO C#[N+]c1ccc(F)c(C(F)(F)F)c1 104396472 169467593 /nfs/dbraw/zinc/46/75/93/169467593.db2.gz ALVANXIDOCXANJ-UHFFFAOYSA-N 1 0 189.111 3.395 40 0 AGABRO CCCCCC[NH2+][C@H](C)C(C)C 2027673 171003877 /nfs/dbraw/zinc/00/38/77/171003877.db2.gz BKTNILPJQUOZES-LLVKDONJSA-N 1 0 171.328 3.201 40 0 AGABRO CCCCCC[NH2+][C@@H](C)C(C)C 2027670 171003957 /nfs/dbraw/zinc/00/39/57/171003957.db2.gz BKTNILPJQUOZES-NSHDSACASA-N 1 0 171.328 3.201 40 0 AGABRO CCCCCC[NH2+]Cc1ccsc1 7261094 171021288 /nfs/dbraw/zinc/02/12/88/171021288.db2.gz OCJSCPLXYUHCFH-UHFFFAOYSA-N 1 0 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