smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC(C2C[NH2+]C2)CC1 84303631 1169117666 /nfs/dbraw/zinc/11/76/66/1169117666.db2.gz UKSWQFCIJVSPCN-UHFFFAOYSA-N 2 0 154.257 0.548 40 0 ACABRP C[N@@H+]1CCC12CC[NH2+]CC2 88189682 1169127328 /nfs/dbraw/zinc/12/73/28/1169127328.db2.gz LOCFMACIKGSCOQ-UHFFFAOYSA-N 2 0 140.230 0.444 40 0 ACABRP C[N@@H+]1C[C@H]2CC[C@@H](C[NH3+])C[C@@H]2C1 169794909 1169294122 /nfs/dbraw/zinc/29/41/22/1169294122.db2.gz KMKLGROJUUVCRC-OPRDCNLKSA-N 2 0 168.284 0.923 40 0 ACABRP [NH3+]C12CC(C34CC([NH3+])(C3)C4)(C1)C2 216470705 1169336006 /nfs/dbraw/zinc/33/60/06/1169336006.db2.gz BPRDMFRAUPTIIM-UHFFFAOYSA-N 2 0 164.252 0.749 40 0 ACABRP C1C[NH2+]CC[C@]2(C1)CCC[NH2+]2 223830465 1169361333 /nfs/dbraw/zinc/36/13/33/1169361333.db2.gz NGWSVNSXYGYIKG-VIFPVBQESA-N 2 0 154.257 0.882 40 0 ACABRP C1C[NH2+]CC[C@@]2(C1)CCC[NH2+]2 223830416 1169362579 /nfs/dbraw/zinc/36/25/79/1169362579.db2.gz NGWSVNSXYGYIKG-SECBINFHSA-N 2 0 154.257 0.882 40 0 ACABRP [NH3+][C@H]1[C@@H]2C[N@@H+](C3CCCC3)C[C@H]12 259418248 1169440719 /nfs/dbraw/zinc/44/07/19/1169440719.db2.gz SRDAUQGGYPSQNT-MYJAWHEDSA-N 2 0 166.268 0.818 40 0 ACABRP C[NH+](C)C12CC([NH3+])(C1)C2 585669986 1169689166 /nfs/dbraw/zinc/68/91/66/1169689166.db2.gz MWNCATZHPJDKDE-UHFFFAOYSA-N 2 0 126.203 0.182 40 0 ACABRP C[NH+](C)CCCC[NH2+]C1COC1 82488550 572039248 /nfs/dbraw/zinc/03/92/48/572039248.db2.gz PJAGFYVSHRBFHV-UHFFFAOYSA-N 2 0 172.272 0.317 40 0 ACABRP C[N@@H+]1CC[C@@H]2C[C@@H]([NH3+])C[C@@H]21 76574402 572352224 /nfs/dbraw/zinc/35/22/24/572352224.db2.gz IPYGPURFOILEKU-PRJMDXOYSA-N 2 0 140.230 0.428 40 0 ACABRP C[N@@H+]1CCC[C@@H]2C[C@@H]([NH3+])C[C@@H]21 76590367 572359574 /nfs/dbraw/zinc/35/95/74/572359574.db2.gz CUNREIGKDUBMPI-HLTSFMKQSA-N 2 0 154.257 0.818 40 0 ACABRP C[N@@H+]1CCC[C@@H]2C[C@@H]([NH3+])C[C@H]21 250563051 572478841 /nfs/dbraw/zinc/47/88/41/572478841.db2.gz CUNREIGKDUBMPI-IWSPIJDZSA-N 2 0 154.257 0.818 40 0 ACABRP C[N@@H+]1CCC[C@@H]2C[C@H]([NH3+])C[C@@H]21 250563052 572479275 /nfs/dbraw/zinc/47/92/75/572479275.db2.gz CUNREIGKDUBMPI-VGMNWLOBSA-N 2 0 154.257 0.818 40 0 ACABRP C[N@@H+]1CCC[C@@H]2C[C@H]([NH3+])C[C@H]21 250563049 572483102 /nfs/dbraw/zinc/48/31/02/572483102.db2.gz CUNREIGKDUBMPI-HRDYMLBCSA-N 2 0 154.257 0.818 40 0 ACABRP C[N@@H+]1CC[C@@H]2C[C@H]([NH3+])C[C@@H]21 250595532 572491680 /nfs/dbraw/zinc/49/16/80/572491680.db2.gz IPYGPURFOILEKU-CSMHCCOUSA-N 2 0 140.230 0.428 40 0 ACABRP C[N@@H+]1CC[C@@H]2C[C@@H]([NH3+])C[C@H]21 250595528 572492494 /nfs/dbraw/zinc/49/24/94/572492494.db2.gz IPYGPURFOILEKU-BWZBUEFSSA-N 2 0 140.230 0.428 40 0 ACABRP C[N@@H+]1CC[C@@H]2C[C@H]([NH3+])C[C@H]21 250595533 572492557 /nfs/dbraw/zinc/49/25/57/572492557.db2.gz IPYGPURFOILEKU-GJMOJQLCSA-N 2 0 140.230 0.428 40 0 ACABRP [NH3+][C@H]1CC[C@@H]2CCC[N@@H+]2C1 104568427 573019459 /nfs/dbraw/zinc/01/94/59/573019459.db2.gz DPBJLNMVJTYHJR-YUMQZZPRSA-N 2 0 140.230 0.572 40 0 ACABRP C1C[NH2+]CC2(C1)CC[NH2+]CC2 113978852 573040905 /nfs/dbraw/zinc/04/09/05/573040905.db2.gz ABNXEGUBGHXRRQ-UHFFFAOYSA-N 2 0 154.257 0.740 40 0 ACABRP [NH3+][C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2 104588448 573048125 /nfs/dbraw/zinc/04/81/25/573048125.db2.gz ZERCTXGMBRAWQP-KVSKUHBBSA-N 2 0 126.203 0.228 40 0 ACABRP [NH3+][C@H]1C[C@@H]2CC[C@H](C1)[NH2+]2 104597236 573057332 /nfs/dbraw/zinc/05/73/32/573057332.db2.gz ZERCTXGMBRAWQP-POBXSPIYSA-N 2 0 126.203 0.228 40 0 ACABRP [NH3+]C1(C2CC[NH2+]CC2)CC1 104675883 573173864 /nfs/dbraw/zinc/17/38/64/573173864.db2.gz BLOWHXOFMUZBAG-UHFFFAOYSA-N 2 0 140.230 0.477 40 0 in-vitro ACABRP C[N@@H+]1CC[C@]2([NH3+])C[C@@H]2C1 257985005 573265871 /nfs/dbraw/zinc/26/58/71/573265871.db2.gz KCABONSQESUCGT-RQJHMYQMSA-N 2 0 126.203 0.039 40 0 ACABRP C[N@@H+]1CC[C@@]2([NH3+])C[C@H]2C1 257984999 573269635 /nfs/dbraw/zinc/26/96/35/573269635.db2.gz KCABONSQESUCGT-NKWVEPMBSA-N 2 0 126.203 0.039 40 0 ACABRP C[NH+]1CCC(F)(C[NH3+])CC1 107257107 573449788 /nfs/dbraw/zinc/44/97/88/573449788.db2.gz PVTQLKLAMRWQPK-UHFFFAOYSA-N 2 0 146.209 0.379 40 0 ACABRP C[NH+]1CC(C(C)(C)[NH3+])C1 107395892 573554254 /nfs/dbraw/zinc/55/42/54/573554254.db2.gz ZDUMYRMRCXPPCF-UHFFFAOYSA-N 2 0 128.219 0.285 40 0 ACABRP [NH3+]C1CCC([NH+]2CCC2)CC1 108282871 573719628 /nfs/dbraw/zinc/71/96/28/573719628.db2.gz DXANZLQQBUEYIM-UHFFFAOYSA-N 2 0 154.257 0.962 40 0 ACABRP C[NH+](C)Cc1ccc(C[NH3+])cn1 87223066 573832889 /nfs/dbraw/zinc/83/28/89/573832889.db2.gz FFPZBIIJZBYVNZ-UHFFFAOYSA-N 2 0 165.240 0.602 40 0 ACABRP [NH3+]CC1(c2ccccn2)CC[NH2+]CC1 87617283 573988000 /nfs/dbraw/zinc/98/80/00/573988000.db2.gz VUSCKFGKQQYPAP-UHFFFAOYSA-N 2 0 191.278 0.662 40 0 ACABRP OC1(C[N@@H+]2CCC[NH2+]CC2)CCCC1 83586537 486837745 /nfs/dbraw/zinc/83/77/45/486837745.db2.gz QNDFMLRZWZDPLQ-UHFFFAOYSA-N 2 0 198.310 0.587 40 0 ACABRP CC1(C)[C@@H]([NH3+])CC[C@@H]1[NH3+] 203810826 491040385 /nfs/dbraw/zinc/04/03/85/491040385.db2.gz LMWUVNSDFYGNLV-WDSKDSINSA-N 2 0 128.219 0.461 40 0 ACABRP C[NH+](C)CCSCC[NH3+] 19519805 343057652 /nfs/dbraw/zinc/05/76/52/343057652.db2.gz COVKGAUNXRWCGD-UHFFFAOYSA-N 2 0 148.275 0.240 40 0 ACABRP CC(C)[C@@H]([NH3+])CN1CC[NH+](C)CC1 20071627 343066675 /nfs/dbraw/zinc/06/66/75/343066675.db2.gz ONJZMMMOBHCGPV-JTQLQIEISA-N 2 0 185.315 0.217 40 0 ACABRP CC[C@H](C)[C@@H]([NH3+])CN1CC[NH+](C)CC1 20071633 343066840 /nfs/dbraw/zinc/06/68/40/343066840.db2.gz DMLCLPBZYXTHDG-QWRGUYRKSA-N 2 0 199.342 0.607 40 0 ACABRP CC(C)[C@@H]([NH3+])CN1CCC[N@H+](C)CC1 20217788 343069559 /nfs/dbraw/zinc/06/95/59/343069559.db2.gz RNDYMWQFVCEJOM-NSHDSACASA-N 2 0 199.342 0.607 40 0 ACABRP CC(C)[NH+]1CCC([NH2+]CCO)CC1 20305906 343071109 /nfs/dbraw/zinc/07/11/09/343071109.db2.gz FZNXJSJBRBKLOE-UHFFFAOYSA-N 2 0 186.299 0.441 40 0 ACABRP CCC[N@H+](CCO)CCC[C@H](C)[NH3+] 21986491 343077178 /nfs/dbraw/zinc/07/71/78/343077178.db2.gz YIVNJZXMCAPLFX-JTQLQIEISA-N 2 0 188.315 0.818 40 0 ACABRP CCC[N@H+](C)C[C@@H](C)[NH3+] 37098251 343159763 /nfs/dbraw/zinc/15/97/63/343159763.db2.gz QGXSBFUWZBLUNP-SSDOTTSWSA-N 2 0 130.235 0.675 40 0 ACABRP CC1(C)C[NH2+]CC[C@@H]1[NH3+] 38391214 343188359 /nfs/dbraw/zinc/18/83/59/343188359.db2.gz HDHZKCZZHXUICO-LURJTMIESA-N 2 0 128.219 0.333 40 0 ACABRP CC(C)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845160 343273134 /nfs/dbraw/zinc/27/31/34/343273134.db2.gz OGAACZCNAIYNIN-JVHMLUBASA-N 2 0 154.257 0.674 40 0 ACABRP C[N@@H+]1C[C@@H]2CCC[C@H](C1)C2[NH3+] 47845175 343273161 /nfs/dbraw/zinc/27/31/61/343273161.db2.gz KHQIMHCQMINGFA-JVHMLUBASA-N 2 0 154.257 0.675 40 0 ACABRP CC(C)[N@H+](C)C[C@H]1CC[NH2+]C1 51889383 343295788 /nfs/dbraw/zinc/29/57/88/343295788.db2.gz ZVIZQLMNGBYKLI-VIFPVBQESA-N 2 0 156.273 0.936 40 0 ACABRP CC(C)[C@H]([NH3+])CCN1CC[NH+](C)CC1 58058348 343338949 /nfs/dbraw/zinc/33/89/49/343338949.db2.gz UWWPPYQSZOUJRM-LLVKDONJSA-N 2 0 199.342 0.607 40 0 ACABRP C[C@]1(C[NH3+])CCC[NH2+]C1 62862291 343383732 /nfs/dbraw/zinc/38/37/32/343383732.db2.gz IUYVVNRCBWSOPL-SSDOTTSWSA-N 2 0 128.219 0.335 40 0 ACABRP C[NH2+]C12CC[NH+](CC1)CC2 68604109 343412254 /nfs/dbraw/zinc/41/22/54/343412254.db2.gz UYTCLFIOVDWRLD-UHFFFAOYSA-N 2 0 140.230 0.444 40 0 ACABRP CC(C)[C@H]([C@@H](C[NH3+])CO)[NH+](C)C 72210610 343563331 /nfs/dbraw/zinc/56/33/31/343563331.db2.gz MITVHFUHLODTFG-DTWKUNHWSA-N 2 0 174.288 0.140 40 0 ACABRP C[N@@H+]1CCC[C@H]1CN(CC[NH3+])C1CC1 79406341 343587504 /nfs/dbraw/zinc/58/75/04/343587504.db2.gz OOJZJASFTANMBO-NSHDSACASA-N 2 0 197.326 0.504 40 0 ACABRP C[N@@H+]1CCC[C@H](OCC[NH3+])C1 79390735 343587506 /nfs/dbraw/zinc/58/75/06/343587506.db2.gz GABZQTXLQXFEEZ-QMMMGPOBSA-N 2 0 158.245 0.056 40 0 ACABRP C[NH+](C)C1CCC([N@H+](C)CCN)CC1 79406145 343587515 /nfs/dbraw/zinc/58/75/15/343587515.db2.gz KSALKFYOWHZAIE-UHFFFAOYSA-N 2 0 199.342 0.750 40 0 ACABRP C[NH+](C)C1CCC(OCC[NH3+])CC1 79390747 343587523 /nfs/dbraw/zinc/58/75/23/343587523.db2.gz FEDRVLKBZKAAJQ-UHFFFAOYSA-N 2 0 186.299 0.835 40 0 ACABRP CN(CC[NH3+])[C@H]1CCCC[C@@H]1[NH+](C)C 79406153 343587536 /nfs/dbraw/zinc/58/75/36/343587536.db2.gz KMHWWVONTWGTET-QWRGUYRKSA-N 2 0 199.342 0.750 40 0 ACABRP CN(CC[NH3+])C[C@@H]1CCC[N@H+](C)C1 79406140 343587537 /nfs/dbraw/zinc/58/75/37/343587537.db2.gz FKJWDDCLSLKHIG-SNVBAGLBSA-N 2 0 185.315 0.219 40 0 ACABRP C[N@@H+]1CC[C@H](CN(CC[NH3+])C2CC2)C1 79406343 343587539 /nfs/dbraw/zinc/58/75/39/343587539.db2.gz CMUIOXBPTSYABW-JTQLQIEISA-N 2 0 197.326 0.361 40 0 ACABRP C[N@@H+]1CC[C@@H](N(CC[NH3+])C2CC2)C1 79406331 343587548 /nfs/dbraw/zinc/58/75/48/343587548.db2.gz NZVDEINLXDVJJE-SNVBAGLBSA-N 2 0 183.299 0.114 40 0 ACABRP CN(CC[NH3+])[C@H]1CCCC[C@H]1[NH+](C)C 79406149 343587556 /nfs/dbraw/zinc/58/75/56/343587556.db2.gz KMHWWVONTWGTET-MNOVXSKESA-N 2 0 199.342 0.750 40 0 ACABRP C[N@H+](C1CC1)[C@@H]1CCCN(CC[NH3+])C1 79419050 343588580 /nfs/dbraw/zinc/58/85/80/343588580.db2.gz KOOXNBUWLRJRQB-LLVKDONJSA-N 2 0 197.326 0.504 40 0 ACABRP C[N@H+](C[C@@H]1CCCN1CC[NH3+])C1CC1 79419038 343588605 /nfs/dbraw/zinc/58/86/05/343588605.db2.gz HLWJDXZLQOARFC-NSHDSACASA-N 2 0 197.326 0.504 40 0 ACABRP C[N@@H+]1CCC[C@]2(C[C@@H]([NH3+])CCO2)C1 110751529 343753728 /nfs/dbraw/zinc/75/37/28/343753728.db2.gz LZEIQAFDTSFAMW-UWVGGRQHSA-N 2 0 184.283 0.589 40 0 ACABRP C1=[NH+]/CC/[NH+]=C/CCNCCNCC/1 68604796 166080739 /nfs/dbraw/zinc/08/07/39/166080739.db2.gz AVUUQOOIEZSGIC-LWWTYVCOSA-N 3 0 196.298 0.101 40 0 ACABRP C1=[NH+]/CCNCC/C=[NH+]/CCNCC/1 68604798 166081765 /nfs/dbraw/zinc/08/17/65/166081765.db2.gz NNNIUGMTSHUJHB-PYEOWPDPSA-N 2 0 196.298 0.101 40 0 ACABRP C1CC([N@@H+]2C[C@H]3CC[NH2+][C@H]3C2)C1 96054106 166082834 /nfs/dbraw/zinc/08/28/34/166082834.db2.gz MURFQEKIWZPHCD-SCZZXKLOSA-N 2 0 166.268 0.833 40 0 ACABRP C1CC(C[NH2+]C2CC2)CC[NH2+]1 40408257 166083142 /nfs/dbraw/zinc/08/31/42/166083142.db2.gz NIHOSENBUUWUGW-UHFFFAOYSA-N 2 0 154.257 0.738 40 0 ACABRP C1CC([N@@H+]2CC[C@H]3C[NH2+]C[C@H]32)C1 96054124 166083422 /nfs/dbraw/zinc/08/34/22/166083422.db2.gz KKHVVEIYDQCQGK-WCBMZHEXSA-N 2 0 166.268 0.833 40 0 ACABRP C1CC([NH2+]CC2CC2)CC[NH2+]1 38040476 166084221 /nfs/dbraw/zinc/08/42/21/166084221.db2.gz UHFWRQJTYQNSLQ-UHFFFAOYSA-N 2 0 154.257 0.738 40 0 ACABRP C1CC2(CC[NH2+]1)CC[NH2+]2 91690550 166084861 /nfs/dbraw/zinc/08/48/61/166084861.db2.gz NHJZLTUVYSLGRQ-UHFFFAOYSA-N 2 0 126.203 0.102 40 0 ACABRP C1CC1C[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 96249173 166086116 /nfs/dbraw/zinc/08/61/16/166086116.db2.gz KXNQMMJUPRUUGC-WDEREUQCSA-N 2 0 180.295 0.938 40 0 ACABRP C1CC1C[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 96246231 166086384 /nfs/dbraw/zinc/08/63/84/166086384.db2.gz KXNQMMJUPRUUGC-GHMZBOCLSA-N 2 0 180.295 0.938 40 0 ACABRP C1CC[N@@H+]2CCC[NH2+]C[C@H]2C1 21378605 166091171 /nfs/dbraw/zinc/09/11/71/166091171.db2.gz BCCYMYGTHPEHED-SECBINFHSA-N 2 0 154.257 0.834 40 0 ACABRP C1C[NH2+]CCN(CC[NH+]2CCCC2)C1 19362176 166092239 /nfs/dbraw/zinc/09/22/39/166092239.db2.gz ATVGWOPOYPGTTE-UHFFFAOYSA-N 2 0 197.326 0.378 40 0 ACABRP C1CCC[NH2+]CCNCC[NH2+]CC1 22859730 166092554 /nfs/dbraw/zinc/09/25/54/166092554.db2.gz QNWZZPHSIJYXAB-UHFFFAOYSA-N 2 0 185.315 0.329 40 0 ACABRP C1CC[N@@H+]2CCC[NH2+]C[C@@H]2C1 21378602 166092709 /nfs/dbraw/zinc/09/27/09/166092709.db2.gz BCCYMYGTHPEHED-VIFPVBQESA-N 2 0 154.257 0.834 40 0 ACABRP C1C[NH+](CC2CC[NH2+]CC2)C1 39080521 166095463 /nfs/dbraw/zinc/09/54/63/166095463.db2.gz BOZQIJLZVVMGFR-UHFFFAOYSA-N 2 0 154.257 0.692 40 0 ACABRP C1CN([C@@H]2CC[N@@H+](C3CC3)C2)CC[NH2+]1 44678639 166096037 /nfs/dbraw/zinc/09/60/37/166096037.db2.gz AYIXDYPZKGHWCD-LLVKDONJSA-N 2 0 195.310 0.128 40 0 ACABRP C1C[NH2+][C@@H]2CCC[C@H]2[NH2+]C1 24513126 166097593 /nfs/dbraw/zinc/09/75/93/166097593.db2.gz ZEYLCXHQMKGZCD-HTQZYQBOSA-N 2 0 140.230 0.490 40 0 ACABRP C1C[NH2+]C[C@]2(C1)CCN2[C@H]1CCOC1 107736609 166098018 /nfs/dbraw/zinc/09/80/18/166098018.db2.gz TYPUUIFKFVUDQK-QWRGUYRKSA-N 2 0 196.294 0.603 40 0 ACABRP C1C[NH2+][C@H]2CCC[C@H]2[NH2+]C1 24513120 166098072 /nfs/dbraw/zinc/09/80/72/166098072.db2.gz ZEYLCXHQMKGZCD-OCAPTIKFSA-N 2 0 140.230 0.490 40 0 ACABRP C1C[NH2+][C@H]2CCC[C@@H]2[NH2+]C1 24513123 166098247 /nfs/dbraw/zinc/09/82/47/166098247.db2.gz ZEYLCXHQMKGZCD-YUMQZZPRSA-N 2 0 140.230 0.490 40 0 ACABRP C1C[NH2+]C[C@]2(C1)CCN2[C@@H]1CCOC1 96050971 166098660 /nfs/dbraw/zinc/09/86/60/166098660.db2.gz TYPUUIFKFVUDQK-MNOVXSKESA-N 2 0 196.294 0.603 40 0 ACABRP C1C[C@@H](C[NH2+]C2CC2)C[NH2+]1 26898262 166103918 /nfs/dbraw/zinc/10/39/18/166103918.db2.gz ODXGUKYYNHKQBC-SSDOTTSWSA-N 2 0 140.230 0.348 40 0 ACABRP C1C[C@H]2C[N@@H+](C3CCOCC3)[C@H]2C[NH2+]1 96056677 166105718 /nfs/dbraw/zinc/10/57/18/166105718.db2.gz CKDBJBVTOZUFME-ONGXEEELSA-N 2 0 196.294 0.459 40 0 ACABRP C1C[C@H](C[NH2+]C2CC2)C[NH2+]1 26898265 166107636 /nfs/dbraw/zinc/10/76/36/166107636.db2.gz ODXGUKYYNHKQBC-ZETCQYMHSA-N 2 0 140.230 0.348 40 0 ACABRP C1CC(NC2CC[NH2+]CC2)CC[NH2+]1 71618113 166082671 /nfs/dbraw/zinc/08/26/71/166082671.db2.gz NPZCEZNJVRPFCM-UHFFFAOYSA-N 2 0 183.299 0.080 40 0 ACABRP C=C[Si](C)([NH+](C)C)[NH+](C)C 195765735 166222081 /nfs/dbraw/zinc/22/20/81/166222081.db2.gz FIRXZHKWFHIBOF-UHFFFAOYSA-N 2 0 158.321 0.907 40 0 ACABRP CC(C)([NH3+])CC(C)(C)[NH3+] 2535662 166399211 /nfs/dbraw/zinc/39/92/11/166399211.db2.gz IYFLSGCPMZKERB-UHFFFAOYSA-N 2 0 130.235 0.851 40 0 ACABRP CC(C)C[C@@H]([NH3+])CN1CC[NH+](C)CC1 20071624 166485410 /nfs/dbraw/zinc/48/54/10/166485410.db2.gz VTONBKIBLWUQHH-LLVKDONJSA-N 2 0 199.342 0.607 40 0 ACABRP CC(C)[NH+]1CCC2(CC1)C[NH2+]CCO2 96526549 166519340 /nfs/dbraw/zinc/51/93/40/166519340.db2.gz MQSXIMYPMKQNDJ-UHFFFAOYSA-N 2 0 198.310 0.849 40 0 ACABRP CC(C)[C@H]([NH3+])CN1CC[NH+](C)CC1 19852433 166609409 /nfs/dbraw/zinc/60/94/09/166609409.db2.gz ONJZMMMOBHCGPV-SNVBAGLBSA-N 2 0 185.315 0.217 40 0 ACABRP CCC1=[NH+]CC2(CC[NH+](C)CC2)N1 242539008 166811585 /nfs/dbraw/zinc/81/15/85/166811585.db2.gz JLJOZSVQJSWXTJ-UHFFFAOYSA-N 2 0 181.283 0.863 40 0 ACABRP CCCC[NH+]1CCN(C[C@H](C)[NH3+])CC1 96523931 166890302 /nfs/dbraw/zinc/89/03/02/166890302.db2.gz GXONJZCVADESOI-NSHDSACASA-N 2 0 199.342 0.751 40 0 ACABRP CCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 218887305 166999074 /nfs/dbraw/zinc/99/90/74/166999074.db2.gz OFKZSBUCFPYDLN-HTQZYQBOSA-N 2 0 142.246 0.866 40 0 ACABRP CCC[NH2+][C@H]1CCC[C@H]1[NH3+] 218887388 167002012 /nfs/dbraw/zinc/00/20/12/167002012.db2.gz OFKZSBUCFPYDLN-SFYZADRCSA-N 2 0 142.246 0.866 40 0 ACABRP CCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 218887229 167003609 /nfs/dbraw/zinc/00/36/09/167003609.db2.gz OFKZSBUCFPYDLN-YUMQZZPRSA-N 2 0 142.246 0.866 40 0 ACABRP CCC[C@@H]([NH3+])CN1CC[NH+](C)CC1 36873499 167043299 /nfs/dbraw/zinc/04/32/99/167043299.db2.gz RWFZEKIOGKHFQF-SNVBAGLBSA-N 2 0 185.315 0.361 40 0 ACABRP CCC[C@@H]([NH3+])CN1CCC[N@H+](C)CC1 36873599 167043604 /nfs/dbraw/zinc/04/36/04/167043604.db2.gz KSDCXOJWZADPIX-LLVKDONJSA-N 2 0 199.342 0.751 40 0 ACABRP CCC[C@H]([NH3+])CN1CC[NH+](C)CC1 36873498 167081300 /nfs/dbraw/zinc/08/13/00/167081300.db2.gz RWFZEKIOGKHFQF-JTQLQIEISA-N 2 0 185.315 0.361 40 0 ACABRP CCC[C@H]([NH3+])CN1CCC[N@H+](C)CC1 36873598 167081338 /nfs/dbraw/zinc/08/13/38/167081338.db2.gz KSDCXOJWZADPIX-NSHDSACASA-N 2 0 199.342 0.751 40 0 ACABRP CC[NH+](CC)C(C)(C)[C@@H](C[NH3+])CO 72210348 167162847 /nfs/dbraw/zinc/16/28/47/167162847.db2.gz OLAHKPYSZSLQJB-VIFPVBQESA-N 2 0 188.315 0.674 40 0 ACABRP CC[NH+](CC)C(C)(C)[C@H](C[NH3+])CO 72210349 167164330 /nfs/dbraw/zinc/16/43/30/167164330.db2.gz OLAHKPYSZSLQJB-SECBINFHSA-N 2 0 188.315 0.674 40 0 ACABRP CC[NH+](CC)CCN[C@@H]1CCC[C@@H]1[NH3+] 218872886 167165003 /nfs/dbraw/zinc/16/50/03/167165003.db2.gz RDTPHUODLJPWJK-WDEREUQCSA-N 2 0 199.342 0.798 40 0 ACABRP CC[NH+](CC)C[C@@H](O)C[NH2+]C1CC1 36949133 167165218 /nfs/dbraw/zinc/16/52/18/167165218.db2.gz YMIPNHKOMGKJCH-JTQLQIEISA-N 2 0 186.299 0.441 40 0 ACABRP CC[NH+](CC)CC[C@H](O)C[NH3+] 1685546 167166260 /nfs/dbraw/zinc/16/62/60/167166260.db2.gz OQQKRNBWMQAHAU-QMMMGPOBSA-N 2 0 160.261 0.038 40 0 ACABRP CC[NH+](CC)CCOCCC[NH3+] 39320579 167167131 /nfs/dbraw/zinc/16/71/31/167167131.db2.gz DYCNEOBFMJLMEK-UHFFFAOYSA-N 2 0 174.288 0.694 40 0 ACABRP CC[NH+](CC)CCN[C@H]1CCC[C@H]1[NH3+] 218873082 167167165 /nfs/dbraw/zinc/16/71/65/167167165.db2.gz RDTPHUODLJPWJK-MNOVXSKESA-N 2 0 199.342 0.798 40 0 ACABRP CC[NH+](CC)CCN[C@H]1CCC[C@@H]1[NH3+] 218872958 167167656 /nfs/dbraw/zinc/16/76/56/167167656.db2.gz RDTPHUODLJPWJK-QWRGUYRKSA-N 2 0 199.342 0.798 40 0 ACABRP CC[NH+](CC)CC[C@@H](O)C[NH3+] 5572999 167167695 /nfs/dbraw/zinc/16/76/95/167167695.db2.gz OQQKRNBWMQAHAU-MRVPVSSYSA-N 2 0 160.261 0.038 40 0 ACABRP CC[NH+](CC)CCN[C@@H]1CCC[C@H]1[NH3+] 218873024 167167953 /nfs/dbraw/zinc/16/79/53/167167953.db2.gz RDTPHUODLJPWJK-GHMZBOCLSA-N 2 0 199.342 0.798 40 0 ACABRP CC[NH+](CC)C[C@@H]1C[C@@H]1C[NH3+] 96509437 167169366 /nfs/dbraw/zinc/16/93/66/167169366.db2.gz YZJZGGFKTLZDEL-BDAKNGLRSA-N 2 0 156.273 0.923 40 0 ACABRP CC[NH+](CC)C[C@H]1C[C@@H]1C[NH3+] 96509438 167169374 /nfs/dbraw/zinc/16/93/74/167169374.db2.gz YZJZGGFKTLZDEL-RKDXNWHRSA-N 2 0 156.273 0.923 40 0 ACABRP CC[NH+](CC)C[C@H](O)C[NH2+]C1CC1 36949132 167169381 /nfs/dbraw/zinc/16/93/81/167169381.db2.gz YMIPNHKOMGKJCH-SNVBAGLBSA-N 2 0 186.299 0.441 40 0 ACABRP CC[NH+](CC)C[C@]1(O)CCC[NH2+]C1 43214548 167170654 /nfs/dbraw/zinc/17/06/54/167170654.db2.gz DYPYOAUKKADYTP-JTQLQIEISA-N 2 0 186.299 0.443 40 0 ACABRP CC[NH+](CC)C[C@H]1C[C@H]1C[NH3+] 96509440 167171176 /nfs/dbraw/zinc/17/11/76/167171176.db2.gz YZJZGGFKTLZDEL-DTWKUNHWSA-N 2 0 156.273 0.923 40 0 ACABRP CC[NH+](CC)C[C@@]1(O)CCC[NH2+]C1 43214549 167171226 /nfs/dbraw/zinc/17/12/26/167171226.db2.gz DYPYOAUKKADYTP-SNVBAGLBSA-N 2 0 186.299 0.443 40 0 ACABRP CC[NH+](CC)C[C@@H]1C[C@H]1C[NH3+] 96509439 167171695 /nfs/dbraw/zinc/17/16/95/167171695.db2.gz YZJZGGFKTLZDEL-IUCAKERBSA-N 2 0 156.273 0.923 40 0 ACABRP CCN(CC[NH3+])C[C@@H]1CCCC[N@@H+]1C 79406206 167182438 /nfs/dbraw/zinc/18/24/38/167182438.db2.gz IZPRKLGMTMRPDT-NSHDSACASA-N 2 0 199.342 0.751 40 0 ACABRP CCN(CC[NH3+])[C@H]1CCC[N@H+](C)C1 79406195 167182665 /nfs/dbraw/zinc/18/26/65/167182665.db2.gz FQBRIAFBDKOTLB-JTQLQIEISA-N 2 0 185.315 0.361 40 0 ACABRP CCN(CC[NH3+])C[C@@H]1CCC[N@H+](C)C1 79406221 167182794 /nfs/dbraw/zinc/18/27/94/167182794.db2.gz MIUWAOMCTHQMMU-LLVKDONJSA-N 2 0 199.342 0.609 40 0 ACABRP CCN(CC[NH3+])C1CC[NH+](C)CC1 79406199 167183021 /nfs/dbraw/zinc/18/30/21/167183021.db2.gz OPPYLZREKOPIEO-UHFFFAOYSA-N 2 0 185.315 0.361 40 0 ACABRP CCN(CC[NH3+])C[C@H]1CCCC[N@@H+]1C 79406212 167183818 /nfs/dbraw/zinc/18/38/18/167183818.db2.gz IZPRKLGMTMRPDT-LLVKDONJSA-N 2 0 199.342 0.751 40 0 ACABRP CCN(CC[NH3+])[C@@H]1CCC[N@H+](C)C1 79406189 167184148 /nfs/dbraw/zinc/18/41/48/167184148.db2.gz FQBRIAFBDKOTLB-SNVBAGLBSA-N 2 0 185.315 0.361 40 0 ACABRP CCN(CC[NH3+])C[C@@H]1CC[N@H+](C)C1 79406179 167184346 /nfs/dbraw/zinc/18/43/46/167184346.db2.gz VIHVWAYTZSWSTB-SNVBAGLBSA-N 2 0 185.315 0.219 40 0 ACABRP CC[N@H+](CCO)C[C@@H]1CC[NH+](C)C1 79405931 167184495 /nfs/dbraw/zinc/18/44/95/167184495.db2.gz XLMFTXRLUWMIFP-SNVBAGLBSA-N 2 0 186.299 0.252 40 0 ACABRP CCN(CC[NH3+])C[C@H]1CCC[N@@H+]1C 79406174 167184577 /nfs/dbraw/zinc/18/45/77/167184577.db2.gz ALMNYNHMJMWNAE-SNVBAGLBSA-N 2 0 185.315 0.361 40 0 ACABRP CCN(CC[NH3+])C[C@H]1CCC[N@H+](C)C1 79406224 167184902 /nfs/dbraw/zinc/18/49/02/167184902.db2.gz MIUWAOMCTHQMMU-NSHDSACASA-N 2 0 199.342 0.609 40 0 ACABRP CC[N@H+](CCO)C[C@H]1CC[NH+](C)C1 79405936 167185000 /nfs/dbraw/zinc/18/50/00/167185000.db2.gz XLMFTXRLUWMIFP-JTQLQIEISA-N 2 0 186.299 0.252 40 0 ACABRP CC[N@H+](CCN)CC1CC[NH+](C)CC1 79406229 167185206 /nfs/dbraw/zinc/18/52/06/167185206.db2.gz DWIUODGZSUXGLT-UHFFFAOYSA-N 2 0 199.342 0.609 40 0 ACABRP CCN(CC[NH3+])C[C@H]1CC[N@H+](C)C1 79406184 167186409 /nfs/dbraw/zinc/18/64/09/167186409.db2.gz VIHVWAYTZSWSTB-JTQLQIEISA-N 2 0 185.315 0.219 40 0 ACABRP CCN(CC[NH3+])C[C@@H]1CCC[N@@H+]1C 79406170 167186555 /nfs/dbraw/zinc/18/65/55/167186555.db2.gz ALMNYNHMJMWNAE-JTQLQIEISA-N 2 0 185.315 0.361 40 0 ACABRP CC[NH+]1CCC(N2CC[NH2+]CC2)CC1 19688608 167200563 /nfs/dbraw/zinc/20/05/63/167200563.db2.gz VMUHIQUTDDNVIH-UHFFFAOYSA-N 2 0 197.326 0.376 40 0 in-vitro ACABRP CC[NH+]1CCC2(CC1)C[C@H]([NH3+])CCO2 96510431 167200722 /nfs/dbraw/zinc/20/07/22/167200722.db2.gz GQWIQLATIHDIOG-SNVBAGLBSA-N 2 0 198.310 0.979 40 0 ACABRP CC[N@@H+]1CCC[C@@H](N2CC[NH2+]CC2)C1 42321089 167201190 /nfs/dbraw/zinc/20/11/90/167201190.db2.gz OIZUCUKISMTSLS-LLVKDONJSA-N 2 0 197.326 0.376 40 0 ACABRP CC[NH+]1CCC2(CC1)C[C@@H]([NH3+])CCO2 96510432 167201913 /nfs/dbraw/zinc/20/19/13/167201913.db2.gz GQWIQLATIHDIOG-JTQLQIEISA-N 2 0 198.310 0.979 40 0 ACABRP CC[NH+]1CCC2(CC1)C[NH2+]CCO2 28521483 167202924 /nfs/dbraw/zinc/20/29/24/167202924.db2.gz CIUZTCQBNBKRID-UHFFFAOYSA-N 2 0 184.283 0.461 40 0 ACABRP CC[N@@H+]1CCC[C@@H]1CNCC[NH3+] 96528835 167205949 /nfs/dbraw/zinc/20/59/49/167205949.db2.gz HJGILWFWEHEGJZ-SECBINFHSA-N 2 0 171.288 0.019 40 0 ACABRP CC[N@@H+]1CCC[C@@]2(C[C@@H]([NH3+])CCO2)C1 110751534 167206245 /nfs/dbraw/zinc/20/62/45/167206245.db2.gz JPYMEQHASPOPAV-WDEREUQCSA-N 2 0 198.310 0.979 40 0 ACABRP CC[N@@H+]1CCC[C@]2(C[C@@H]([NH3+])CCO2)C1 110751538 167207811 /nfs/dbraw/zinc/20/78/11/167207811.db2.gz JPYMEQHASPOPAV-QWRGUYRKSA-N 2 0 198.310 0.979 40 0 ACABRP CC[N@@H+]1CCC[C@H]1CNCC[NH3+] 96528836 167210411 /nfs/dbraw/zinc/21/04/11/167210411.db2.gz HJGILWFWEHEGJZ-VIFPVBQESA-N 2 0 171.288 0.019 40 0 ACABRP CC[NH+]1CCN(C[C@H]([NH3+])C(C)C)CC1 20073830 167210988 /nfs/dbraw/zinc/21/09/88/167210988.db2.gz IEUNTQCZVWJEDP-NSHDSACASA-N 2 0 199.342 0.607 40 0 ACABRP CC[NH+]1CCN(C[C@@H]([NH3+])C(C)C)CC1 19852437 167211247 /nfs/dbraw/zinc/21/12/47/167211247.db2.gz IEUNTQCZVWJEDP-LLVKDONJSA-N 2 0 199.342 0.607 40 0 ACABRP CC[NH+]1CCN([C@@H]2CCC[NH2+]C2)CC1 37246761 167211896 /nfs/dbraw/zinc/21/18/96/167211896.db2.gz CSQNUFKQHGUIGA-LLVKDONJSA-N 2 0 197.326 0.376 40 0 ACABRP CC[NH+]1CCN(CC[C@H](C)[NH3+])CC1 20429193 167213305 /nfs/dbraw/zinc/21/33/05/167213305.db2.gz OHDAJXSUGHSZGO-JTQLQIEISA-N 2 0 185.315 0.361 40 0 ACABRP CC[NH+]1CCN(CC[C@@H](C)[NH3+])CC1 20429192 167213436 /nfs/dbraw/zinc/21/34/36/167213436.db2.gz OHDAJXSUGHSZGO-SNVBAGLBSA-N 2 0 185.315 0.361 40 0 ACABRP CC[NH+]1CCN([C@H]2CCC[NH2+]C2)CC1 37246763 167215662 /nfs/dbraw/zinc/21/56/62/167215662.db2.gz CSQNUFKQHGUIGA-NSHDSACASA-N 2 0 197.326 0.376 40 0 ACABRP CC[N@@H+]1CCOC2(CC[NH2+]CC2)C1 96531548 167217571 /nfs/dbraw/zinc/21/75/71/167217571.db2.gz AVPOEDHSFFVZHM-UHFFFAOYSA-N 2 0 184.283 0.461 40 0 ACABRP CC[N@@H+]1C[C@@H]2C[NH2+][C@@H](C)[C@@H](C2)C1 95093770 167226044 /nfs/dbraw/zinc/22/60/44/167226044.db2.gz NPNBXJNYUMJHCF-GUBZILKMSA-N 2 0 168.284 0.936 40 0 ACABRP CC[N@@H+]1C[C@@H]2CC[C@H](C1)C2[NH3+] 32629110 167226492 /nfs/dbraw/zinc/22/64/92/167226492.db2.gz AWISUXVXHHYBER-JVHMLUBASA-N 2 0 154.257 0.675 40 0 ACABRP CC[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 18425528 167227116 /nfs/dbraw/zinc/22/71/16/167227116.db2.gz LEGNYJMRADOJNA-HTQZYQBOSA-N 2 0 140.230 0.158 40 0 in-vitro ACABRP CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)[C@@H]1C 95093781 167227262 /nfs/dbraw/zinc/22/72/62/167227262.db2.gz SSJIOHNRDMEFLC-LPEHRKFASA-N 2 0 168.284 0.936 40 0 ACABRP CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 18425527 167228282 /nfs/dbraw/zinc/22/82/82/167228282.db2.gz LEGNYJMRADOJNA-OCAPTIKFSA-N 2 0 140.230 0.158 40 0 in-vitro ACABRP CC[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845154 167229070 /nfs/dbraw/zinc/22/90/70/167229070.db2.gz XXPXFCKDCSUTOC-DHBOJHSNSA-N 2 0 140.230 0.285 40 0 ACABRP CC[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 18425529 167229199 /nfs/dbraw/zinc/22/91/99/167229199.db2.gz LEGNYJMRADOJNA-YUMQZZPRSA-N 2 0 140.230 0.158 40 0 in-vitro ACABRP CC[NH2+]C/C=C\C[NH2+]CC 20231347 167255040 /nfs/dbraw/zinc/25/50/40/167255040.db2.gz YWWSWEIXJXYQJB-WAYWQWQTSA-N 2 0 142.246 0.762 40 0 ACABRP CC[NH2+]CC1CC[NH+](C)CC1 44515808 167262108 /nfs/dbraw/zinc/26/21/08/167262108.db2.gz HWZLTDTXMVDKSU-UHFFFAOYSA-N 2 0 156.273 0.938 40 0 ACABRP CC[NH2+]CCCC[NH2+]CC 1655632 167263047 /nfs/dbraw/zinc/26/30/47/167263047.db2.gz WHDUKLPCKZTPFY-UHFFFAOYSA-N 2 0 144.262 0.986 40 0 ACABRP CC[NH2+]CCCC[NH3+] 5226116 167263855 /nfs/dbraw/zinc/26/38/55/167263855.db2.gz ONCPEIKLFULSSA-UHFFFAOYSA-N 2 0 116.208 0.335 40 0 ACABRP CC[NH2+]CCN(CC)CC[NH2+]CC 19367505 167266873 /nfs/dbraw/zinc/26/68/73/167266873.db2.gz ICDOTLXZHXEZNU-UHFFFAOYSA-N 2 0 187.331 0.527 40 0 ACABRP CC[NH2+]C[C@H]1CCC[N@H+](C)C1 44534704 167271230 /nfs/dbraw/zinc/27/12/30/167271230.db2.gz CJYCRZBDCCADAM-SECBINFHSA-N 2 0 156.273 0.938 40 0 ACABRP CC[NH2+]C[C@@H]1CC[NH2+]C1 26898337 167271862 /nfs/dbraw/zinc/27/18/62/167271862.db2.gz BUQMHUKZYMREQT-ZETCQYMHSA-N 2 0 128.219 0.205 40 0 ACABRP CC[NH2+]C[C@@H]1CCC[N@H+](C)C1 44534702 167272262 /nfs/dbraw/zinc/27/22/62/167272262.db2.gz CJYCRZBDCCADAM-VIFPVBQESA-N 2 0 156.273 0.938 40 0 ACABRP CC[NH2+]C[C@H]1CC[NH2+]C1 26898340 167273677 /nfs/dbraw/zinc/27/36/77/167273677.db2.gz BUQMHUKZYMREQT-SSDOTTSWSA-N 2 0 128.219 0.205 40 0 ACABRP CC[NH2+][C@@H]1CCC[C@H]1[NH3+] 164894586 167289335 /nfs/dbraw/zinc/28/93/35/167289335.db2.gz DNUCHOPBDSEFEO-RNFRBKRXSA-N 2 0 128.219 0.476 40 0 ACABRP CC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 164894344 167290524 /nfs/dbraw/zinc/29/05/24/167290524.db2.gz DNUCHOPBDSEFEO-NKWVEPMBSA-N 2 0 128.219 0.476 40 0 ACABRP CC[NH2+][C@@H]1CCCC[C@H]1[NH3+] 104557300 167290539 /nfs/dbraw/zinc/29/05/39/167290539.db2.gz QPURWOMXQWVYKL-HTQZYQBOSA-N 2 0 142.246 0.866 40 0 ACABRP CC[NH2+][C@H]1CC[C@H]([NH3+])CC1 100809306 167290724 /nfs/dbraw/zinc/29/07/24/167290724.db2.gz YOJMZMYEUSHGMD-OCAPTIKFSA-N 2 0 142.246 0.866 40 0 ACABRP CC[NH2+][C@@H]1CCCC[C@@H]1[NH3+] 164893069 167290946 /nfs/dbraw/zinc/29/09/46/167290946.db2.gz QPURWOMXQWVYKL-JGVFFNPUSA-N 2 0 142.246 0.866 40 0 ACABRP CC[NH2+][C@H]1CCCC[C@H]1[NH3+] 164893319 167300640 /nfs/dbraw/zinc/30/06/40/167300640.db2.gz QPURWOMXQWVYKL-SFYZADRCSA-N 2 0 142.246 0.866 40 0 ACABRP CC[NH2+][C@H]1CCC[C@@H]1[NH3+] 164894472 167301762 /nfs/dbraw/zinc/30/17/62/167301762.db2.gz DNUCHOPBDSEFEO-BQBZGAKWSA-N 2 0 128.219 0.476 40 0 ACABRP CC[NH2+][C@H]1CCC[C@H]1[NH3+] 164894706 167302060 /nfs/dbraw/zinc/30/20/60/167302060.db2.gz DNUCHOPBDSEFEO-RQJHMYQMSA-N 2 0 128.219 0.476 40 0 ACABRP CC[NH2+][C@H]1CCCC[C@@H]1[NH3+] 164893192 167302254 /nfs/dbraw/zinc/30/22/54/167302254.db2.gz QPURWOMXQWVYKL-YUMQZZPRSA-N 2 0 142.246 0.866 40 0 ACABRP CCNc1cc(NCC[NH3+])nc(C)[nH+]1 217507001 167307218 /nfs/dbraw/zinc/30/72/18/167307218.db2.gz PJBOEURFNSSBFD-UHFFFAOYSA-N 2 0 195.270 0.587 40 0 ACABRP CC[N@@H+]1CCC[C@H](N2CC[NH2+]CC2)C1 42321085 167209611 /nfs/dbraw/zinc/20/96/11/167209611.db2.gz OIZUCUKISMTSLS-NSHDSACASA-N 2 0 197.326 0.376 40 0 ACABRP CCOC(=O)[C@@H](C[NH3+])[C@@](C)([NH3+])CC 72210420 167349376 /nfs/dbraw/zinc/34/93/76/167349376.db2.gz HSXIOMZSZUIKPC-APPZFPTMSA-N 2 0 188.271 0.252 40 0 ACABRP CCOC(=O)[C@@H](C[NH3+])[C@](C)([NH3+])CC 72210421 167349599 /nfs/dbraw/zinc/34/95/99/167349599.db2.gz HSXIOMZSZUIKPC-VXNVDRBHSA-N 2 0 188.271 0.252 40 0 ACABRP CCOC(=O)[C@H](C[NH3+])[C@@](C)([NH3+])CC 72210418 167359089 /nfs/dbraw/zinc/35/90/89/167359089.db2.gz HSXIOMZSZUIKPC-CBAPKCEASA-N 2 0 188.271 0.252 40 0 ACABRP CCOC(=O)[C@H](C[NH3+])[C@](C)([NH3+])CC 72210419 167359266 /nfs/dbraw/zinc/35/92/66/167359266.db2.gz HSXIOMZSZUIKPC-IONNQARKSA-N 2 0 188.271 0.252 40 0 ACABRP CCOCCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 218872732 167385833 /nfs/dbraw/zinc/38/58/33/167385833.db2.gz POQYCEQAWZABRK-NXEZZACHSA-N 2 0 186.299 0.882 40 0 ACABRP CCOCCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 218872617 167386708 /nfs/dbraw/zinc/38/67/08/167386708.db2.gz POQYCEQAWZABRK-VHSXEESVSA-N 2 0 186.299 0.882 40 0 ACABRP CC[C@@H]1C[NH2+][C@@H](CC[NH3+])C1 225751545 167563414 /nfs/dbraw/zinc/56/34/14/167563414.db2.gz XSNSDFMWDHFAQK-YUMQZZPRSA-N 2 0 142.246 0.723 40 0 ACABRP C[NH+](C)CC1CC[NH+](CCO)CC1 42396055 167833403 /nfs/dbraw/zinc/83/34/03/167833403.db2.gz HPPPXEADGWLFME-UHFFFAOYSA-N 2 0 186.299 0.252 40 0 ACABRP C[NH+](C)CCCO[C@@H]1CCC[NH2+]C1 96510477 167834128 /nfs/dbraw/zinc/83/41/28/167834128.db2.gz RFMQXDSRJTVRCN-SNVBAGLBSA-N 2 0 186.299 0.707 40 0 ACABRP C[NH+](C)CCCN[C@@H]1CCC[C@@H]1[NH3+] 218870979 167834802 /nfs/dbraw/zinc/83/48/02/167834802.db2.gz SQEODZLPHMRPCS-VHSXEESVSA-N 2 0 185.315 0.408 40 0 ACABRP C[NH+](C)CCCN[C@H]1CCC[C@H]1[NH3+] 218871141 167835957 /nfs/dbraw/zinc/83/59/57/167835957.db2.gz SQEODZLPHMRPCS-ZJUUUORDSA-N 2 0 185.315 0.408 40 0 ACABRP C[NH+](C)[C@H]1CC[C@@H]([NH2+]CCO)CC1 100201951 167850438 /nfs/dbraw/zinc/85/04/38/167850438.db2.gz PGIZWTMEICMNQL-MGCOHNPYSA-N 2 0 186.299 0.441 40 0 ACABRP CN1CC[NH+](C2CCC([NH3+])CC2)CC1 55144208 167916382 /nfs/dbraw/zinc/91/63/82/167916382.db2.gz CFAJUZYHRQDOHA-UHFFFAOYSA-N 2 0 197.326 0.504 40 0 ACABRP C[NH2+]CCC1CC[NH+](C)CC1 15423965 167991633 /nfs/dbraw/zinc/99/16/33/167991633.db2.gz LXOHRGNKVCNGJD-UHFFFAOYSA-N 2 0 156.273 0.938 40 0 ACABRP C[NH2+]CCC[NH2+]Cc1cccn1C 8377274 167994260 /nfs/dbraw/zinc/99/42/60/167994260.db2.gz OZMROPILEHTBTC-UHFFFAOYSA-N 2 0 181.283 0.724 40 0 ACABRP C[NH2+]CC[C@@H]1CC[N@H+](C)C1 39320992 168000091 /nfs/dbraw/zinc/00/00/91/168000091.db2.gz WNPXNJIKEOHDDW-MRVPVSSYSA-N 2 0 142.246 0.548 40 0 ACABRP C[NH2+]CC[C@H]1CCC[N@@H+]1C 104708940 168000246 /nfs/dbraw/zinc/00/02/46/168000246.db2.gz FGVPCGSDRQMLTB-MRVPVSSYSA-N 2 0 142.246 0.690 40 0 ACABRP C[NH2+]CC[C@@H]1CCC[N@@H+]1C 104708936 168000809 /nfs/dbraw/zinc/00/08/09/168000809.db2.gz FGVPCGSDRQMLTB-QMMMGPOBSA-N 2 0 142.246 0.690 40 0 ACABRP C[NH2+]CC[C@H]1CC[N@H+](C)C1 39320994 168000831 /nfs/dbraw/zinc/00/08/31/168000831.db2.gz WNPXNJIKEOHDDW-QMMMGPOBSA-N 2 0 142.246 0.548 40 0 ACABRP C[NH2+]C[C@@H](O)C[NH+]1CCCCC1 19685146 168005762 /nfs/dbraw/zinc/00/57/62/168005762.db2.gz OJNOZELSVWQJPZ-SECBINFHSA-N 2 0 172.272 0.053 40 0 ACABRP C[NH2+]C[C@@H]1CCCC[C@H]1[NH2+]C 1866049 168007635 /nfs/dbraw/zinc/00/76/35/168007635.db2.gz RUPZQOPHIWXFMJ-DTWKUNHWSA-N 2 0 156.273 0.984 40 0 ACABRP C[NH2+]C[C@@H]1CCCC[C@@H]1[NH2+]C 1866052 168007749 /nfs/dbraw/zinc/00/77/49/168007749.db2.gz RUPZQOPHIWXFMJ-IUCAKERBSA-N 2 0 156.273 0.984 40 0 ACABRP C[NH2+]C[C@@H]1C[C@H]1C[NH+]1CCN(C)CC1 96509359 168008617 /nfs/dbraw/zinc/00/86/17/168008617.db2.gz SQNOFUMTMRCGDY-QWRGUYRKSA-N 2 0 197.326 0.089 40 0 ACABRP C[NH2+]C[C@@H]1C[C@@H]1C[NH+]1CCCC1 96509373 168008734 /nfs/dbraw/zinc/00/87/34/168008734.db2.gz KKIZZMOIPRCNTN-VHSXEESVSA-N 2 0 168.284 0.938 40 0 ACABRP C[NH2+]C[C@@H]1C[C@H]1C[NH+]1CCOCC1 96509383 168008844 /nfs/dbraw/zinc/00/88/44/168008844.db2.gz ZISGBLSYKULQTD-UWVGGRQHSA-N 2 0 184.283 0.174 40 0 ACABRP C[NH2+]C[C@@H]1C[C@@H]1C[NH+]1CCOCC1 96509381 168008978 /nfs/dbraw/zinc/00/89/78/168008978.db2.gz ZISGBLSYKULQTD-VHSXEESVSA-N 2 0 184.283 0.174 40 0 ACABRP C[NH2+]C[C@@H]1C[C@H]1C[NH+]1CCCC1 96509375 168009181 /nfs/dbraw/zinc/00/91/81/168009181.db2.gz KKIZZMOIPRCNTN-UWVGGRQHSA-N 2 0 168.284 0.938 40 0 ACABRP C[NH2+]C[C@H](C)N(C)C 95079704 168009672 /nfs/dbraw/zinc/00/96/72/168009672.db2.gz SOIRNMUAUJFUMN-LURJTMIESA-N 2 0 116.208 0.156 40 0 ACABRP C[NH2+]C[C@@H]1C[C@@H]1C[NH+]1CCN(C)CC1 96509357 168009837 /nfs/dbraw/zinc/00/98/37/168009837.db2.gz SQNOFUMTMRCGDY-WDEREUQCSA-N 2 0 197.326 0.089 40 0 ACABRP C[NH2+]C[C@H](O)C[NH+]1CCCCC1 19685147 168011661 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197.326 0.089 40 0 ACABRP C[NH2+]C[C@H]1C[C@H]1C[NH+]1CCCC1 96509376 168014575 /nfs/dbraw/zinc/01/45/75/168014575.db2.gz KKIZZMOIPRCNTN-ZJUUUORDSA-N 2 0 168.284 0.938 40 0 ACABRP C[NH2+]C[C@H]1C[C@@H]1C[NH+]1CCCC1 96509374 168014600 /nfs/dbraw/zinc/01/46/00/168014600.db2.gz KKIZZMOIPRCNTN-NXEZZACHSA-N 2 0 168.284 0.938 40 0 ACABRP C[NH2+]Cc1ccc(C[NH3+])cc1 40409035 168018692 /nfs/dbraw/zinc/01/86/92/168018692.db2.gz CKEVGNUTTFYTTI-UHFFFAOYSA-N 2 0 150.225 0.865 40 0 ACABRP C[NH2+]Cc1ccc(C[NH2+]C)[nH]1 1589721 168018710 /nfs/dbraw/zinc/01/87/10/168018710.db2.gz NAMWIYXCGUHMLH-UHFFFAOYSA-N 2 0 153.229 0.454 40 0 ACABRP C[NH2+][C@@H](c1ccccc1)[C@H](C[NH3+])CO 72210318 168038748 /nfs/dbraw/zinc/03/87/48/168038748.db2.gz IHYRDKCOYPTZIN-MNOVXSKESA-N 2 0 194.278 0.514 40 0 ACABRP C[NH2+][C@@H](c1ccccc1)[C@@H](C[NH3+])CO 72210316 168039213 /nfs/dbraw/zinc/03/92/13/168039213.db2.gz IHYRDKCOYPTZIN-QWRGUYRKSA-N 2 0 194.278 0.514 40 0 ACABRP C[NH2+][C@@H]1CCC[C@H]1[NH3+] 104594569 168041110 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NVCOVOPUIYCNSW-WDSKDSINSA-N 2 0 114.192 0.086 40 0 ACABRP C[NH2+][C@H]1CCC[C@H]1[NH3+] 104594573 168057107 /nfs/dbraw/zinc/05/71/07/168057107.db2.gz NVCOVOPUIYCNSW-RITPCOANSA-N 2 0 114.192 0.086 40 0 ACABRP CNc1nc(NCC[NH3+])cc(C)[nH+]1 8731113 168070303 /nfs/dbraw/zinc/07/03/03/168070303.db2.gz OHCAZMSIKRUMNK-UHFFFAOYSA-N 2 0 181.243 0.197 40 0 ACABRP CNc1nc(NCCC[NH3+])cc(C)[nH+]1 8731114 168071219 /nfs/dbraw/zinc/07/12/19/168071219.db2.gz WXMSSIBKIRVEEO-UHFFFAOYSA-N 2 0 195.270 0.587 40 0 ACABRP COCCC[NH2+][C@H]1CCCC[C@@H]1[NH3+] 218852389 168156004 /nfs/dbraw/zinc/15/60/04/168156004.db2.gz LEXVOHRGLDYUBO-UWVGGRQHSA-N 2 0 186.299 0.882 40 0 ACABRP COCCC[NH2+][C@@H]1CCCC[C@@H]1[NH3+] 218852308 168156328 /nfs/dbraw/zinc/15/63/28/168156328.db2.gz LEXVOHRGLDYUBO-VHSXEESVSA-N 2 0 186.299 0.882 40 0 ACABRP COCCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 218869763 168156592 /nfs/dbraw/zinc/15/65/92/168156592.db2.gz IBTCWGDXMUHYTB-DTWKUNHWSA-N 2 0 172.272 0.492 40 0 ACABRP COCCC[NH2+][C@@H]1CCCC[C@H]1[NH3+] 218852460 168156719 /nfs/dbraw/zinc/15/67/19/168156719.db2.gz LEXVOHRGLDYUBO-NXEZZACHSA-N 2 0 186.299 0.882 40 0 ACABRP COCCC[NH2+][C@H]1CCC[C@H]1[NH3+] 218869944 168157064 /nfs/dbraw/zinc/15/70/64/168157064.db2.gz IBTCWGDXMUHYTB-BDAKNGLRSA-N 2 0 172.272 0.492 40 0 ACABRP COCCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 218869885 168157070 /nfs/dbraw/zinc/15/70/70/168157070.db2.gz IBTCWGDXMUHYTB-RKDXNWHRSA-N 2 0 172.272 0.492 40 0 ACABRP COCCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 218869819 168157152 /nfs/dbraw/zinc/15/71/52/168157152.db2.gz IBTCWGDXMUHYTB-IUCAKERBSA-N 2 0 172.272 0.492 40 0 ACABRP COCCC[NH2+][C@H]1CCCC[C@H]1[NH3+] 218852541 168157167 /nfs/dbraw/zinc/15/71/67/168157167.db2.gz LEXVOHRGLDYUBO-ZJUUUORDSA-N 2 0 186.299 0.882 40 0 ACABRP COCCN1CCC[C@@]12CCC[NH2+]C2 96203218 168162026 /nfs/dbraw/zinc/16/20/26/168162026.db2.gz PBCOVPLVONZEHA-LLVKDONJSA-N 2 0 198.310 0.851 40 0 ACABRP COCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 19723325 168162531 /nfs/dbraw/zinc/16/25/31/168162531.db2.gz DUQFKKAXAPVNPV-AOOOYVTPSA-N 2 0 184.283 0.174 40 0 ACABRP COCC[N@@H+]1CC[C@@H]2C[NH2+]CC[C@@H]21 96249193 168163461 /nfs/dbraw/zinc/16/34/61/168163461.db2.gz OFMIQJWHDFONQZ-ZJUUUORDSA-N 2 0 184.283 0.317 40 0 ACABRP COCC[N@@H+]1C[C@@H]2CCC[C@H](C1)C2[NH3+] 62710537 168163770 /nfs/dbraw/zinc/16/37/70/168163770.db2.gz KCWPLGLFXVOAIY-ZACCUICWSA-N 2 0 198.310 0.692 40 0 ACABRP COCC[N@@H+]1CC[C@H]2C[NH2+]CC[C@@H]21 96249192 168163929 /nfs/dbraw/zinc/16/39/29/168163929.db2.gz OFMIQJWHDFONQZ-UWVGGRQHSA-N 2 0 184.283 0.317 40 0 ACABRP COCC[N@@H+]1C[C@@H]2C[NH2+][C@@H](C)[C@@H](C2)C1 95093775 168163963 /nfs/dbraw/zinc/16/39/63/168163963.db2.gz BLSKHUSLROYWLV-DCAQKATOSA-N 2 0 198.310 0.563 40 0 ACABRP COCC[N@@H+]1CC[C@@H]2C[NH2+]CC[C@H]21 247849715 168164041 /nfs/dbraw/zinc/16/40/41/168164041.db2.gz OFMIQJWHDFONQZ-NXEZZACHSA-N 2 0 184.283 0.317 40 0 ACABRP COCC[N@@H+]1CC[C@H]2C[NH2+]CC[C@H]21 247849718 168165029 /nfs/dbraw/zinc/16/50/29/168165029.db2.gz OFMIQJWHDFONQZ-VHSXEESVSA-N 2 0 184.283 0.317 40 0 ACABRP COCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 218870728 168167508 /nfs/dbraw/zinc/16/75/08/168167508.db2.gz NRZSYEZHEQNCBW-JGVFFNPUSA-N 2 0 158.245 0.102 40 0 ACABRP COCC[NH2+][C@@H]1CCCC[C@H]1[NH3+] 218853757 168168309 /nfs/dbraw/zinc/16/83/09/168168309.db2.gz OPCOFRBPLYYDPR-RKDXNWHRSA-N 2 0 172.272 0.492 40 0 ACABRP COCC[NH2+][C@@H]1CCCC[C@@H]1[NH3+] 218853626 168168324 /nfs/dbraw/zinc/16/83/24/168168324.db2.gz OPCOFRBPLYYDPR-DTWKUNHWSA-N 2 0 172.272 0.492 40 0 ACABRP COCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 218870836 168168922 /nfs/dbraw/zinc/16/89/22/168168922.db2.gz NRZSYEZHEQNCBW-HTQZYQBOSA-N 2 0 158.245 0.102 40 0 ACABRP COc1c(N)cc(C[NH3+])cc1C[NH3+] 149556980 168224900 /nfs/dbraw/zinc/22/49/00/168224900.db2.gz NXPSSGDUHDPGHB-UHFFFAOYSA-N 2 0 181.239 0.195 40 0 ACABRP COc1ccc(C[NH3+])cc1C[NH3+] 44250213 168251337 /nfs/dbraw/zinc/25/13/37/168251337.db2.gz OZDGNOOSVRIPAK-UHFFFAOYSA-N 2 0 166.224 0.613 40 0 ACABRP COc1ccc2c(c1)CNC[C@H]2[NH3+] 95535174 168261866 /nfs/dbraw/zinc/26/18/66/168261866.db2.gz UOYOLJPNZLLQOO-SNVBAGLBSA-N 2 0 178.235 0.798 40 0 ACABRP COc1ccc2c(c1)CNC[C@@H]2[NH3+] 95535173 168262494 /nfs/dbraw/zinc/26/24/94/168262494.db2.gz UOYOLJPNZLLQOO-JTQLQIEISA-N 2 0 178.235 0.798 40 0 ACABRP C[C@@H](CC[NH3+])C(C)(C)[NH3+] 85388920 168337388 /nfs/dbraw/zinc/33/73/88/168337388.db2.gz IFDXKEMLINMVHJ-LURJTMIESA-N 2 0 130.235 0.709 40 0 ACABRP C[C@@H](CC[NH3+])[C@@H](C)[NH3+] 26155224 168339449 /nfs/dbraw/zinc/33/94/49/168339449.db2.gz OLTBRQIRRDQOTO-NTSWFWBYSA-N 2 0 116.208 0.319 40 0 ACABRP C[C@@H]([NH3+])CC(C)(C)[NH3+] 2044917 168360384 /nfs/dbraw/zinc/36/03/84/168360384.db2.gz PCXAQLMRLMZKRL-RXMQYKEDSA-N 2 0 116.208 0.461 40 0 ACABRP C[C@@H]([NH3+])CN1CC[N@@H+]2CCC[C@@H]2C1 72207571 168361697 /nfs/dbraw/zinc/36/16/97/168361697.db2.gz MOJGBJFRYFNLNX-NXEZZACHSA-N 2 0 183.299 0.114 40 0 ACABRP C[C@@H]([NH3+])CN1CC[N@@H+]2CCC[C@H]2C1 242554610 168362459 /nfs/dbraw/zinc/36/24/59/168362459.db2.gz MOJGBJFRYFNLNX-ZJUUUORDSA-N 2 0 183.299 0.114 40 0 ACABRP C[C@@H]([NH3+])CN1C=[NH+][C@H](C)C1 1574069 168362960 /nfs/dbraw/zinc/36/29/60/168362960.db2.gz LJKJCHLUBRRQCM-RNFRBKRXSA-N 2 0 141.218 0.066 40 0 ACABRP C[C@@H]([NH3+])C[C@@H](C)[NH3+] 1720435 168364110 /nfs/dbraw/zinc/36/41/10/168364110.db2.gz JGQDLMSXMOGEMC-RFZPGFLSSA-N 2 0 102.181 0.071 40 0 ACABRP C[C@@H]([NH3+])[C@H](C)CC[NH3+] 26155240 168368553 /nfs/dbraw/zinc/36/85/53/168368553.db2.gz OLTBRQIRRDQOTO-PHDIDXHHSA-N 2 0 116.208 0.319 40 0 ACABRP C[C@@H]1CC[C@@H](CC[NH3+])[NH2+]1 225751427 168437176 /nfs/dbraw/zinc/43/71/76/168437176.db2.gz HIFRDPONQUIBSC-RQJHMYQMSA-N 2 0 128.219 0.476 40 0 ACABRP C[C@H]([NH3+])C[C@@H](C)[NH3+] 1720434 168548635 /nfs/dbraw/zinc/54/86/35/168548635.db2.gz JGQDLMSXMOGEMC-SYDPRGILSA-N 2 0 102.181 0.071 40 0 ACABRP C[C@H]([NH3+])C[C@H](C)[NH3+] 1720436 168550594 /nfs/dbraw/zinc/55/05/94/168550594.db2.gz JGQDLMSXMOGEMC-WHFBIAKZSA-N 2 0 102.181 0.071 40 0 ACABRP C[C@H]([NH3+])[C@@H](C)CC[NH3+] 26155231 168552856 /nfs/dbraw/zinc/55/28/56/168552856.db2.gz OLTBRQIRRDQOTO-WDSKDSINSA-N 2 0 116.208 0.319 40 0 ACABRP C[C@H]([NH3+])[C@H](C)CC[NH3+] 26155245 168554047 /nfs/dbraw/zinc/55/40/47/168554047.db2.gz OLTBRQIRRDQOTO-RITPCOANSA-N 2 0 116.208 0.319 40 0 ACABRP C[n+]1ccccc1C[n+]1ccccc1 1673057 168696443 /nfs/dbraw/zinc/69/64/43/168696443.db2.gz GOEOIAXJNIPDIL-UHFFFAOYSA-N 2 0 186.258 0.847 40 0 ACABRP Cn1cc([C@@H]2CCCN2CC[NH3+])cn1 22762986 169041795 /nfs/dbraw/zinc/04/17/95/169041795.db2.gz XEQRIROZXSYQJJ-JTQLQIEISA-N 2 0 194.282 0.516 40 0 ACABRP Cn1ncc(C[NH3+])c1C[NH+]1CCCC1 82637358 169064103 /nfs/dbraw/zinc/06/41/03/169064103.db2.gz PSLBEEYWNBJWGY-UHFFFAOYSA-N 2 0 194.282 0.475 40 0 ACABRP NC(=[NH2+])CCCCCC(N)=[NH2+] 2547222 169135853 /nfs/dbraw/zinc/13/58/53/169135853.db2.gz BDXJXNZKZVXYJA-UHFFFAOYSA-N 2 0 156.233 0.809 40 0 ACABRP NC(=[NH2+])CCC[NH+]1CCOCC1 19502812 169135996 /nfs/dbraw/zinc/13/59/96/169135996.db2.gz PNBQHGUQJREHCZ-UHFFFAOYSA-N 2 0 171.244 0.035 40 0 ACABRP NC(=[NH2+])C1CCC(C(N)=[NH2+])CC1 26898015 169136115 /nfs/dbraw/zinc/13/61/15/169136115.db2.gz GTZKZSMKDCRJIT-UHFFFAOYSA-N 2 0 168.244 0.665 40 0 ACABRP NC(=[NH2+])CC[NH+]1CCCC1 19425239 169136190 /nfs/dbraw/zinc/13/61/90/169136190.db2.gz WPAUVAAMLBOQQP-UHFFFAOYSA-N 2 0 141.218 0.408 40 0 ACABRP NC(=[NH2+])CCC[NH+]1CCCC1 4202665 169136459 /nfs/dbraw/zinc/13/64/59/169136459.db2.gz KWRHYMPPKQVSCR-UHFFFAOYSA-N 2 0 155.245 0.798 40 0 ACABRP NC(=[NH2+])CCCC[NH+]1CCOCC1 49579624 169136645 /nfs/dbraw/zinc/13/66/45/169136645.db2.gz RBNQNCKKZRJAJK-UHFFFAOYSA-N 2 0 185.271 0.425 40 0 ACABRP NC(=[NH2+])NC1=[NH+]CCCCC1 40163982 169137300 /nfs/dbraw/zinc/13/73/00/169137300.db2.gz YESREQUQCGRDTC-UHFFFAOYSA-N 2 0 154.217 0.442 40 0 ACABRP NC(=[NH2+])Cc1ccc(CC[NH3+])cc1 2599206 169137308 /nfs/dbraw/zinc/13/73/08/169137308.db2.gz DYZFQWBNHNQWPE-UHFFFAOYSA-N 2 0 177.251 0.666 40 0 ACABRP NC(=[NH2+])NCCC[NH+]1CCCCC1 27732744 169137511 /nfs/dbraw/zinc/13/75/11/169137511.db2.gz ZKXDKLXMJYXHHE-UHFFFAOYSA-N 2 0 184.287 0.345 40 0 ACABRP NC(=[NH2+])NC[C@H]1CCCCCC[NH2+]1 4213466 169137783 /nfs/dbraw/zinc/13/77/83/169137783.db2.gz ZCVAIGPGEINFCX-MRVPVSSYSA-N 2 0 184.287 0.392 40 0 in-man ACABRP NC(=[NH2+])NC[C@@H]1CCCCCC[NH2+]1 3954544 169137852 /nfs/dbraw/zinc/13/78/52/169137852.db2.gz ZCVAIGPGEINFCX-QMMMGPOBSA-N 2 0 184.287 0.392 40 0 in-man ACABRP NC(=[NH2+])NC1=[NH+]CCCC1 40163973 169138354 /nfs/dbraw/zinc/13/83/54/169138354.db2.gz IFUXLEDFXSGHAL-UHFFFAOYSA-N 2 0 140.190 0.052 40 0 ACABRP NC(=[NH2+])Cc1cccc(CC[NH3+])c1 2599202 169138398 /nfs/dbraw/zinc/13/83/98/169138398.db2.gz UNIJOGNHVUNXEM-UHFFFAOYSA-N 2 0 177.251 0.666 40 0 ACABRP NC(=[NH2+])S/C=C/CSC(N)=[NH2+] 5828101 169139064 /nfs/dbraw/zinc/13/90/64/169139064.db2.gz AOUQQMCMGPCJIM-OWOJBTEDSA-N 2 0 190.297 0.753 40 0 ACABRP NC(=[NH2+])Nc1ccc(C[NH3+])cc1 20216995 169139072 /nfs/dbraw/zinc/13/90/72/169139072.db2.gz MOKSHZWZRKXXAO-UHFFFAOYSA-N 2 0 164.212 0.451 40 0 ACABRP NC(=[NH2+])S/C=C\CSC(N)=[NH2+] 4991663 169139265 /nfs/dbraw/zinc/13/92/65/169139265.db2.gz AOUQQMCMGPCJIM-UPHRSURJSA-N 2 0 190.297 0.753 40 0 ACABRP NC(=[NH2+])SCSC(N)=[NH2+] 17289287 169139645 /nfs/dbraw/zinc/13/96/45/169139645.db2.gz YEQUTLMSIJSBHR-UHFFFAOYSA-N 2 0 164.259 0.197 40 0 ACABRP NC(=[NH2+])c1cccc(C(N)=[NH2+])c1 3843398 169140780 /nfs/dbraw/zinc/14/07/80/169140780.db2.gz AACPSQPYILEIRM-UHFFFAOYSA-N 2 0 162.196 0.255 40 0 ACABRP NC1=[NH+]C[C@@H](C[NH+]2CCCCC2)O1 8665650 169170973 /nfs/dbraw/zinc/17/09/73/169170973.db2.gz XEIDVARRTALSIU-QMMMGPOBSA-N 2 0 183.255 0.186 40 0 ACABRP NC1=[NH+]C[C@H](C[NH+]2CCCCC2)O1 8665651 169171483 /nfs/dbraw/zinc/17/14/83/169171483.db2.gz XEIDVARRTALSIU-MRVPVSSYSA-N 2 0 183.255 0.186 40 0 ACABRP [NH3+]C1CC2CC([NH3+])CC2C1 34496329 169171953 /nfs/dbraw/zinc/17/19/53/169171953.db2.gz OUHWMCOQNXSALJ-UHFFFAOYSA-N 2 0 140.230 0.461 40 0 ACABRP [NH3+]C1CC2(CC[NH2+]CC2)C1 75824175 169172425 /nfs/dbraw/zinc/17/24/25/169172425.db2.gz LQZWTOSNZDCFCP-UHFFFAOYSA-N 2 0 140.230 0.477 40 0 ACABRP [NH3+]C1CCC([NH+]2CCC(O)CC2)CC1 77010789 169172875 /nfs/dbraw/zinc/17/28/75/169172875.db2.gz VOBPNDPHDKQZIW-UHFFFAOYSA-N 2 0 198.310 0.713 40 0 in-vitro ACABRP [NH3+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 34090920 169173326 /nfs/dbraw/zinc/17/33/26/169173326.db2.gz ZERCTXGMBRAWQP-DGUCWDHESA-N 2 0 126.203 0.228 40 0 ACABRP [NH3+]C[C@H]1C[C@H]1C[NH+]1CCCC1 96509393 169216930 /nfs/dbraw/zinc/21/69/30/169216930.db2.gz WKIPKBQNVDZFRB-BDAKNGLRSA-N 2 0 154.257 0.677 40 0 ACABRP [NH3+]CC1CC2(CC[NH2+]CC2)C1 75824176 169178190 /nfs/dbraw/zinc/17/81/90/169178190.db2.gz MEHDDJKTDYHMCU-UHFFFAOYSA-N 2 0 154.257 0.725 40 0 ACABRP [NH3+]CCC1(C[NH3+])CCCC1 113061249 169179349 /nfs/dbraw/zinc/17/93/49/169179349.db2.gz NMQBXMXGZIXHCB-UHFFFAOYSA-N 2 0 142.246 0.854 40 0 ACABRP [NH3+]CCC(CC[NH3+])C(F)(F)F 96509628 169179415 /nfs/dbraw/zinc/17/94/15/169179415.db2.gz XSNDOKKYCLCFRV-UHFFFAOYSA-N 2 0 170.178 0.863 40 0 ACABRP [NH3+]CCCC[N@@H+]1CCC[C@H](O)C1 36128424 169180185 /nfs/dbraw/zinc/18/01/85/169180185.db2.gz BAOWBVUPIXLQSZ-VIFPVBQESA-N 2 0 172.272 0.182 40 0 ACABRP [NH3+]CCCC1CC[NH2+]CC1 38276347 169180663 /nfs/dbraw/zinc/18/06/63/169180663.db2.gz CVMKBMWKWYXTRH-UHFFFAOYSA-N 2 0 142.246 0.725 40 0 ACABRP [NH3+]CCCCCC[NH+]1CCOCC1 4226801 169180727 /nfs/dbraw/zinc/18/07/27/169180727.db2.gz AUUYQVQMPBJDEU-UHFFFAOYSA-N 2 0 186.299 0.838 40 0 ACABRP [NH3+]CCCC[NH+]1CCC(=O)CC1 199544704 169180834 /nfs/dbraw/zinc/18/08/34/169180834.db2.gz KDWNVWLCHZVODU-UHFFFAOYSA-N 2 0 170.256 0.390 40 0 ACABRP [NH3+]CCCCCN1CC[NH2+]CC1 22462555 169180844 /nfs/dbraw/zinc/18/08/44/169180844.db2.gz UNYBDCWLVBARRC-UHFFFAOYSA-N 2 0 171.288 0.021 40 0 ACABRP [NH3+]CCCCCCN1CC[NH2+]CC1 22462560 169180917 /nfs/dbraw/zinc/18/09/17/169180917.db2.gz VAHXGEZNOJGTGS-UHFFFAOYSA-N 2 0 185.315 0.411 40 0 ACABRP [NH3+]CCCC[NH+]1CCC(O)CC1 19275090 169181194 /nfs/dbraw/zinc/18/11/94/169181194.db2.gz JDBXAJCYMPXVIQ-UHFFFAOYSA-N 2 0 172.272 0.182 40 0 ACABRP [NH3+]CCCC[N@@H+]1CCC[C@@H](O)C1 36128425 169181397 /nfs/dbraw/zinc/18/13/97/169181397.db2.gz BAOWBVUPIXLQSZ-SECBINFHSA-N 2 0 172.272 0.182 40 0 ACABRP [NH3+]CCCCCCCN1CC[NH2+]CC1 22462566 169181502 /nfs/dbraw/zinc/18/15/02/169181502.db2.gz HKZRWXSXELSCFG-UHFFFAOYSA-N 2 0 199.342 0.801 40 0 ACABRP [NH3+]CCC[NH+]1C2CCC1CC2 64874286 169182080 /nfs/dbraw/zinc/18/20/80/169182080.db2.gz PGZCHVJTZBTWKY-UHFFFAOYSA-N 2 0 154.257 0.962 40 0 ACABRP [NH3+]CCCNC1=[NH+]CCS1 16138196 169183756 /nfs/dbraw/zinc/18/37/56/169183756.db2.gz DESZXNVKMQWOJF-UHFFFAOYSA-N 2 0 159.258 0.028 40 0 ACABRP [NH3+]CCC[N@@H+]1C[C@H]2C=C[C@@H]1C2 49585019 169183831 /nfs/dbraw/zinc/18/38/31/169183831.db2.gz CWOKESWBVNYYBX-DTWKUNHWSA-N 2 0 152.241 0.596 40 0 ACABRP [NH3+]CCC[NH2+]Cc1ccncc1 34092414 169184111 /nfs/dbraw/zinc/18/41/11/169184111.db2.gz GACMFEVVJKDROM-UHFFFAOYSA-N 2 0 165.240 0.520 40 0 ACABRP [NH3+]CCC[C@H]1CCC[NH2+]C1 22015065 169184465 /nfs/dbraw/zinc/18/44/65/169184465.db2.gz PBOHQKOPNYAQIX-QMMMGPOBSA-N 2 0 142.246 0.725 40 0 ACABRP [NH3+]CCC[C@@H]([NH3+])c1cccnc1 6732090 169184610 /nfs/dbraw/zinc/18/46/10/169184610.db2.gz LGHCAIYBGGPNPE-SECBINFHSA-N 2 0 165.240 0.820 40 0 ACABRP [NH3+]CCC[C@H]([NH3+])c1ccncc1 6732087 169184717 /nfs/dbraw/zinc/18/47/17/169184717.db2.gz JLRNZARUDYNHFC-VIFPVBQESA-N 2 0 165.240 0.820 40 0 ACABRP [NH3+]CCC[C@@H]([NH3+])c1ccncc1 6732085 169184933 /nfs/dbraw/zinc/18/49/33/169184933.db2.gz JLRNZARUDYNHFC-SECBINFHSA-N 2 0 165.240 0.820 40 0 ACABRP [NH3+]CCC[C@H]([NH3+])c1cccnc1 6732092 169184944 /nfs/dbraw/zinc/18/49/44/169184944.db2.gz LGHCAIYBGGPNPE-VIFPVBQESA-N 2 0 165.240 0.820 40 0 ACABRP [NH3+]CCC[C@@H]1CCC[NH2+]C1 22015060 169185420 /nfs/dbraw/zinc/18/54/20/169185420.db2.gz PBOHQKOPNYAQIX-MRVPVSSYSA-N 2 0 142.246 0.725 40 0 ACABRP [NH3+]CCCc1ccc(C[NH3+])o1 225750249 169186038 /nfs/dbraw/zinc/18/60/38/169186038.db2.gz FIINUIILXMICJS-UHFFFAOYSA-N 2 0 154.213 0.630 40 0 ACABRP [NH3+]CCN1CCC[C@H]1C[NH+]1CCCC1 72207565 169187557 /nfs/dbraw/zinc/18/75/57/169187557.db2.gz WRGLYGJUODCCHL-NSHDSACASA-N 2 0 197.326 0.505 40 0 ACABRP [NH3+]CCN1CCC[C@@H]1C[NH+]1CCCC1 72207566 169187684 /nfs/dbraw/zinc/18/76/84/169187684.db2.gz WRGLYGJUODCCHL-LLVKDONJSA-N 2 0 197.326 0.505 40 0 ACABRP [NH3+]CCSCCCSCC[NH3+] 68604849 169191668 /nfs/dbraw/zinc/19/16/68/169191668.db2.gz YMJYFOZQLPXVMS-UHFFFAOYSA-N 2 0 194.369 0.760 40 0 ACABRP [NH3+]CCSC(=O)SCC[NH3+] 1712017 169191955 /nfs/dbraw/zinc/19/19/55/169191955.db2.gz XQMKAHQHYXGXGX-UHFFFAOYSA-N 2 0 180.298 0.490 40 0 ACABRP [NH3+]CC[C@@H]1CCCC[NH2+]1 25201 169192717 /nfs/dbraw/zinc/19/27/17/169192717.db2.gz IEVJVQXLBZUEMH-ZETCQYMHSA-N 2 0 128.219 0.477 40 0 in-vitro ACABRP [NH3+]CC[C@@H]1CCC[N@@H+]1C1CCOCC1 72365932 169193078 /nfs/dbraw/zinc/19/30/78/169193078.db2.gz QPHWYGSKHDWQDG-JTQLQIEISA-N 2 0 198.310 0.979 40 0 ACABRP [NH3+]CC[C@@H](C[NH3+])C(F)(F)F 96509629 169193710 /nfs/dbraw/zinc/19/37/10/169193710.db2.gz SYZMUZQFMPWRQF-BYPYZUCNSA-N 2 0 156.151 0.472 40 0 ACABRP [NH3+]CC[C@@H]1C[C@H]2CCC[C@@H]2[NH2+]1 225751799 169193881 /nfs/dbraw/zinc/19/38/81/169193881.db2.gz MLVCHJBYNYVFCR-HLTSFMKQSA-N 2 0 154.257 0.866 40 0 ACABRP [NH3+]CC[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1 225751767 169194394 /nfs/dbraw/zinc/19/43/94/169194394.db2.gz MLVCHJBYNYVFCR-YIZRAAEISA-N 2 0 154.257 0.866 40 0 ACABRP [NH3+]CC[C@@H]1C[C@@H]2CCC[C@H]2[NH2+]1 252537966 169194627 /nfs/dbraw/zinc/19/46/27/169194627.db2.gz MLVCHJBYNYVFCR-DJLDLDEBSA-N 2 0 154.257 0.866 40 0 ACABRP [NH3+]CC[C@@H]1C[C@H]2CCC[C@H]2[NH2+]1 252537968 169194698 /nfs/dbraw/zinc/19/46/98/169194698.db2.gz MLVCHJBYNYVFCR-IWSPIJDZSA-N 2 0 154.257 0.866 40 0 ACABRP [NH3+]CC[C@H](C[NH3+])C(F)(F)F 96509630 169194752 /nfs/dbraw/zinc/19/47/52/169194752.db2.gz SYZMUZQFMPWRQF-SCSAIBSYSA-N 2 0 156.151 0.472 40 0 ACABRP [NH3+]CC[C@H]1CCC[N@@H+]1C1CCOCC1 72365931 169195372 /nfs/dbraw/zinc/19/53/72/169195372.db2.gz QPHWYGSKHDWQDG-SNVBAGLBSA-N 2 0 198.310 0.979 40 0 ACABRP [NH3+]CC[C@H]1CCCC[NH2+]1 3786627 169195839 /nfs/dbraw/zinc/19/58/39/169195839.db2.gz IEVJVQXLBZUEMH-SSDOTTSWSA-N 2 0 128.219 0.477 40 0 in-vitro ACABRP [NH3+]CCc1cccc(CC[NH3+])c1 3845100 169197767 /nfs/dbraw/zinc/19/77/67/169197767.db2.gz KAVGLYSOAJGTPJ-UHFFFAOYSA-N 2 0 164.252 0.689 40 0 ACABRP Nc1[nH+]c2ccccc2n1CC[NH3+] 26466328 169201866 /nfs/dbraw/zinc/20/18/66/169201866.db2.gz SLKYXVMEKLCHRU-UHFFFAOYSA-N 2 0 176.223 0.577 40 0 in-vitro ACABRP [NH3+]C[C@@H]1C2CCC(CC2)[C@H]1C[NH3+] 1676655 169206073 /nfs/dbraw/zinc/20/60/73/169206073.db2.gz QDLYGXRYPVLJEY-YDYPAMBWSA-N 2 0 168.284 0.956 40 0 ACABRP [NH3+]C[C@@H]1CC2CC1[C@H](C[NH3+])C2 34027341 169206427 /nfs/dbraw/zinc/20/64/27/169206427.db2.gz OTKFKCIRTBTDKK-QXNPHUFVSA-N 2 0 154.257 0.566 40 0 ACABRP [NH3+]C[C@H]1C[C@@H]1C[NH+]1CCCC1 96509394 169216978 /nfs/dbraw/zinc/21/69/78/169216978.db2.gz WKIPKBQNVDZFRB-RKDXNWHRSA-N 2 0 154.257 0.677 40 0 ACABRP [NH3+]C[C@@H]1CC[N@H+](Cc2cccnc2)C1 57332496 169207828 /nfs/dbraw/zinc/20/78/28/169207828.db2.gz WMKSFFWHVWVQMW-JTQLQIEISA-N 2 0 191.278 0.862 40 0 ACABRP [NH3+]C[C@@H]1CCCC[C@H]1C[NH3+] 32182269 169208152 /nfs/dbraw/zinc/20/81/52/169208152.db2.gz BDYVWDMHYNGVGE-YUMQZZPRSA-N 2 0 142.246 0.710 40 0 ACABRP [NH3+]C[C@@H]1CC[N@H+](CC2CC2)C1 19431197 169208486 /nfs/dbraw/zinc/20/84/86/169208486.db2.gz JNJVLPZPLBFBLT-VIFPVBQESA-N 2 0 154.257 0.677 40 0 ACABRP [NH3+]C[C@@H]1CC[C@@H](C[NH3+])S1 212970828 169209511 /nfs/dbraw/zinc/20/95/11/169209511.db2.gz QKEMZFXFMJFOCB-WDSKDSINSA-N 2 0 146.259 0.168 40 0 ACABRP [NH3+]C[C@@H]1CC[C@H](C[NH3+])S1 212970765 169209719 /nfs/dbraw/zinc/20/97/19/169209719.db2.gz QKEMZFXFMJFOCB-OLQVQODUSA-N 2 0 146.259 0.168 40 0 ACABRP [NH3+]C[C@@H]1C[C@@H]1C[NH+]1CCCC1 96509396 169210485 /nfs/dbraw/zinc/21/04/85/169210485.db2.gz WKIPKBQNVDZFRB-DTWKUNHWSA-N 2 0 154.257 0.677 40 0 ACABRP [NH3+]C[C@@H]1C[C@@H]1C[NH+]1CCC(O)CC1 96509448 169210844 /nfs/dbraw/zinc/21/08/44/169210844.db2.gz IOEVXPUGKSHJNR-DTWKUNHWSA-N 2 0 184.283 0.038 40 0 ACABRP [NH3+]C[C@@H]1C[C@H]1C[NH+]1CCC(O)CC1 96509447 169210889 /nfs/dbraw/zinc/21/08/89/169210889.db2.gz IOEVXPUGKSHJNR-IUCAKERBSA-N 2 0 184.283 0.038 40 0 ACABRP [NH3+]C[C@@H]1C[C@H]1C[NH+]1CCCC1 96509395 169210894 /nfs/dbraw/zinc/21/08/94/169210894.db2.gz WKIPKBQNVDZFRB-IUCAKERBSA-N 2 0 154.257 0.677 40 0 ACABRP [NH3+]C[C@H]1C2CCC(CC2)[C@H]1C[NH3+] 1676654 169214565 /nfs/dbraw/zinc/21/45/65/169214565.db2.gz QDLYGXRYPVLJEY-OXYCZDQYSA-N 2 0 168.284 0.956 40 0 ACABRP [NH3+]C[C@H]1CCCC[C@H]1C[NH3+] 32182265 169214909 /nfs/dbraw/zinc/21/49/09/169214909.db2.gz BDYVWDMHYNGVGE-OCAPTIKFSA-N 2 0 142.246 0.710 40 0 ACABRP [NH3+]C[C@H]1CC2CC1[C@@H](C[NH3+])C2 34027342 169215282 /nfs/dbraw/zinc/21/52/82/169215282.db2.gz OTKFKCIRTBTDKK-OMRMXDSLSA-N 2 0 154.257 0.566 40 0 ACABRP [NH3+]C[C@H]1C2CCC(CC2)[C@@H]1C[NH3+] 1676656 169215377 /nfs/dbraw/zinc/21/53/77/169215377.db2.gz QDLYGXRYPVLJEY-QLEHZGMVSA-N 2 0 168.284 0.956 40 0 ACABRP [NH3+]C[C@H]1CC[N@H+](CC2CC2)C1 19431199 169215868 /nfs/dbraw/zinc/21/58/68/169215868.db2.gz JNJVLPZPLBFBLT-SECBINFHSA-N 2 0 154.257 0.677 40 0 ACABRP [NH3+]C[C@H]1CC[C@H](C[NH3+])S1 212970881 169216123 /nfs/dbraw/zinc/21/61/23/169216123.db2.gz QKEMZFXFMJFOCB-PHDIDXHHSA-N 2 0 146.259 0.168 40 0 ACABRP [NH3+]C[C@H]1CC[N@H+](Cc2cccnc2)C1 57332494 169216496 /nfs/dbraw/zinc/21/64/96/169216496.db2.gz WMKSFFWHVWVQMW-SNVBAGLBSA-N 2 0 191.278 0.862 40 0 ACABRP NNc1ccc2c([nH+]1)CC[NH2+]C2 104565776 169238841 /nfs/dbraw/zinc/23/88/41/169238841.db2.gz JOWRTIQCEFDDSX-UHFFFAOYSA-N 2 0 164.212 0.013 40 0 ACABRP [NH3+][C@@H]1/C=C/[C@H]([NH3+])CCCC1 104098233 169249558 /nfs/dbraw/zinc/24/95/58/169249558.db2.gz KWMOBHIVYJNNQM-QVEUVULFSA-N 2 0 140.230 0.771 40 0 ACABRP [NH3+][C@@H]1C=C[C@H]([NH3+])CCCC1 5029918 169250191 /nfs/dbraw/zinc/25/01/91/169250191.db2.gz KWMOBHIVYJNNQM-OCAPTIKFSA-N 2 0 140.230 0.771 40 0 ACABRP [NH3+][C@@H]1C2C[C@@H]3C[C@H](C2)CC1([NH3+])C3 22859823 169250660 /nfs/dbraw/zinc/25/06/60/169250660.db2.gz CCZNQFWUNRMXSN-IUPLNGJJSA-N 2 0 166.268 0.851 40 0 ACABRP [NH3+][C@@H]1CCCCC[C@H]1[NH3+] 70286934 169251513 /nfs/dbraw/zinc/25/15/13/169251513.db2.gz DBBUVLSRTWYISN-RNFRBKRXSA-N 2 0 128.219 0.605 40 0 ACABRP [NH3+][C@@H]1CCCC[C@@H]([NH+]2CCCC2)[C@@H]1O 257200385 169251821 /nfs/dbraw/zinc/25/18/21/169251821.db2.gz ADAOYCWHNKQGMS-GMTAPVOTSA-N 2 0 198.310 0.713 40 0 ACABRP [NH3+][C@@H]1CCC[C@@H]1[NH2+]C[C@@H]1CCCO1 218869220 169252848 /nfs/dbraw/zinc/25/28/48/169252848.db2.gz XFGOELUZRHAZLC-AEJSXWLSSA-N 2 0 184.283 0.635 40 0 ACABRP [NH3+][C@@H]1CCC[C@H]2[NH2+]CCC[C@H]12 4202976 169252933 /nfs/dbraw/zinc/25/29/33/169252933.db2.gz FGENKZYTIJQYAF-IWSPIJDZSA-N 2 0 154.257 0.866 40 0 ACABRP [NH3+][C@@H]1CCC[C@H]2CC[C@@H]([NH3+])[C@@H]21 5600469 169252965 /nfs/dbraw/zinc/25/29/65/169252965.db2.gz FPLBMCXCWOLOGR-KDXUFGMBSA-N 2 0 154.257 0.851 40 0 ACABRP [NH3+][C@@H]1CCC[C@@H]2CC[C@@H]([NH3+])[C@H]12 5600318 169252989 /nfs/dbraw/zinc/25/29/89/169252989.db2.gz FPLBMCXCWOLOGR-BGZDPUMWSA-N 2 0 154.257 0.851 40 0 ACABRP [NH3+][C@@H]1CCC[C@H]1OCc1c[nH]cn1 257198218 169253159 /nfs/dbraw/zinc/25/31/59/169253159.db2.gz WJNDBGZSQVCRKB-RKDXNWHRSA-N 2 0 181.239 0.806 40 0 ACABRP [NH3+][C@@H]1CCC[C@H]2[NH2+]CCC[C@@H]12 4202974 169253253 /nfs/dbraw/zinc/25/32/53/169253253.db2.gz FGENKZYTIJQYAF-DJLDLDEBSA-N 2 0 154.257 0.866 40 0 ACABRP [NH3+][C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O 257304151 169253297 /nfs/dbraw/zinc/25/32/97/169253297.db2.gz SKGRFHGGSKVYFY-OPRDCNLKSA-N 2 0 184.283 0.323 40 0 ACABRP [NH3+][C@@H]1CCC[C@@H]1[NH2+]C1CC1 23095498 169253463 /nfs/dbraw/zinc/25/34/63/169253463.db2.gz ANEKSJWJXYULHM-SFYZADRCSA-N 2 0 140.230 0.618 40 0 ACABRP [NH3+][C@@H]1CCO[C@]2(C1)C[NH+]1CCC2CC1 96510426 169253798 /nfs/dbraw/zinc/25/37/98/169253798.db2.gz JLJZZJNTRIPWJN-GHMZBOCLSA-N 2 0 196.294 0.589 40 0 ACABRP [NH3+][C@@H]1CCO[C@@]2(C1)C[NH+]1CCC2CC1 96510425 169254923 /nfs/dbraw/zinc/25/49/23/169254923.db2.gz JLJZZJNTRIPWJN-MNOVXSKESA-N 2 0 196.294 0.589 40 0 ACABRP [NH3+][C@H]1CC[C@H]([NH2+]C2COC2)CC1 100552665 169255266 /nfs/dbraw/zinc/25/52/66/169255266.db2.gz GYECBXBZPBBMDS-OCAPTIKFSA-N 2 0 170.256 0.245 40 0 ACABRP [NH3+][C@H]1CC[C@H]([NH+]2CCOCC2)CC1 100444562 169255699 /nfs/dbraw/zinc/25/56/99/169255699.db2.gz USUNCAQFNNEGBQ-AOOOYVTPSA-N 2 0 184.283 0.589 40 0 ACABRP [NH3+][C@@H]1[C@H]2CC[C@H](C2)[C@H]1[NH3+] 71373352 169261025 /nfs/dbraw/zinc/26/10/25/169261025.db2.gz ZPKDUFWKBQYUAT-XZBKPIIZSA-N 2 0 126.203 0.071 40 0 ACABRP [NH3+][C@@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@@]1([NH3+])C3 100252388 169261393 /nfs/dbraw/zinc/26/13/93/169261393.db2.gz CCZNQFWUNRMXSN-JDDHQFAOSA-N 2 0 166.268 0.851 40 0 ACABRP [NH3+][C@H]1/C=C/[C@H]([NH3+])CCCC1 104098236 169269694 /nfs/dbraw/zinc/26/96/94/169269694.db2.gz KWMOBHIVYJNNQM-ZZTMBZGHSA-N 2 0 140.230 0.771 40 0 ACABRP [NH3+][C@H]1C2C[C@@H]3C[C@H](C2)CC1([NH3+])C3 23477241 169270625 /nfs/dbraw/zinc/27/06/25/169270625.db2.gz CCZNQFWUNRMXSN-ZYXJHOAFSA-N 2 0 166.268 0.851 40 0 ACABRP [NH3+][C@H]1C=C[C@H]([NH3+])CCCC1 5029920 169271361 /nfs/dbraw/zinc/27/13/61/169271361.db2.gz KWMOBHIVYJNNQM-HTQZYQBOSA-N 2 0 140.230 0.771 40 0 ACABRP [NH3+][C@H]1CCCCC[C@@H]1[NH3+] 70286935 169272534 /nfs/dbraw/zinc/27/25/34/169272534.db2.gz DBBUVLSRTWYISN-BQBZGAKWSA-N 2 0 128.219 0.605 40 0 ACABRP [NH3+][C@H]1CCC[C@H]1[NH2+]C1CC1 23095504 169273146 /nfs/dbraw/zinc/27/31/46/169273146.db2.gz ANEKSJWJXYULHM-JGVFFNPUSA-N 2 0 140.230 0.618 40 0 ACABRP [NH3+][C@H]1CCC[C@@H]1[NH2+]C[C@@H]1CCCO1 218869276 169273385 /nfs/dbraw/zinc/27/33/85/169273385.db2.gz XFGOELUZRHAZLC-GUBZILKMSA-N 2 0 184.283 0.635 40 0 ACABRP [NH3+][C@H]1CCC[C@H]1[NH2+]C[C@@H]1CCCO1 218869396 169273541 /nfs/dbraw/zinc/27/35/41/169273541.db2.gz XFGOELUZRHAZLC-LPEHRKFASA-N 2 0 184.283 0.635 40 0 ACABRP [NH3+][C@H]1CCC[C@@H]1[NH2+]C1CC1 23095501 169273670 /nfs/dbraw/zinc/27/36/70/169273670.db2.gz ANEKSJWJXYULHM-YUMQZZPRSA-N 2 0 140.230 0.618 40 0 ACABRP [NH3+][C@H]1CCO[C@@]2(C1)C[NH+]1CCC2CC1 96510427 169274585 /nfs/dbraw/zinc/27/45/85/169274585.db2.gz JLJZZJNTRIPWJN-QWRGUYRKSA-N 2 0 196.294 0.589 40 0 ACABRP [NH3+][C@H]1CCO[C@]2(C1)C[NH+]1CCC2CC1 96510428 169274946 /nfs/dbraw/zinc/27/49/46/169274946.db2.gz JLJZZJNTRIPWJN-WDEREUQCSA-N 2 0 196.294 0.589 40 0 ACABRP [NH3+][C@H]1CC[C@H]2CCC[C@@H]([NH3+])[C@@H]12 5600314 169275883 /nfs/dbraw/zinc/27/58/83/169275883.db2.gz FPLBMCXCWOLOGR-HXFLIBJXSA-N 2 0 154.257 0.851 40 0 ACABRP [NH3+][C@H]1CC[C@@H]2CCC[C@@H]([NH3+])[C@@H]12 5600465 169276314 /nfs/dbraw/zinc/27/63/14/169276314.db2.gz FPLBMCXCWOLOGR-KZVJFYERSA-N 2 0 154.257 0.851 40 0 ACABRP [NH3+][C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@@]1([NH3+])C3 100252389 169280421 /nfs/dbraw/zinc/28/04/21/169280421.db2.gz CCZNQFWUNRMXSN-SVSWQMSJSA-N 2 0 166.268 0.851 40 0 ACABRP Nc1cc([C@H]2CC[NH2+]C2)ccn1 44121917 169286941 /nfs/dbraw/zinc/28/69/41/169286941.db2.gz BCLKWQZOYBMSSK-QMMMGPOBSA-N 2 0 163.224 0.741 40 0 ACABRP Nc1[nH+]ccn1CC[NH+]1CCCCC1 114657273 169310077 /nfs/dbraw/zinc/31/00/77/169310077.db2.gz GEIVGIGUIUKSBQ-UHFFFAOYSA-N 2 0 194.282 0.951 40 0 ACABRP [NH3+]C[C@H]1C[C@H]1C[NH+]1CCC(O)CC1 96509445 169217216 /nfs/dbraw/zinc/21/72/16/169217216.db2.gz IOEVXPUGKSHJNR-BDAKNGLRSA-N 2 0 184.283 0.038 40 0 ACABRP [NH3+]C[C@H]1C[C@@H]1C[NH+]1CCC(O)CC1 96509446 169217536 /nfs/dbraw/zinc/21/75/36/169217536.db2.gz IOEVXPUGKSHJNR-RKDXNWHRSA-N 2 0 184.283 0.038 40 0 ACABRP O[C@]1(C[NH+]2CCCC2)CCC[NH2+]CC1 205685746 169455767 /nfs/dbraw/zinc/45/57/67/169455767.db2.gz FDLIKCAFFJWMIG-LLVKDONJSA-N 2 0 198.310 0.587 40 0 ACABRP CN(C)C(=[NH2+])C(=[NH2+])N(C)C 1716316 171001475 /nfs/dbraw/zinc/00/14/75/171001475.db2.gz UCOVDBWQUZHWMI-UHFFFAOYSA-N 2 0 142.206 0.064 40 0 ACABRP CN1CCC([N@H+](C)CCCC[NH3+])CC1 4226758 171012129 /nfs/dbraw/zinc/01/21/29/171012129.db2.gz PRTITLGDICZAAR-UHFFFAOYSA-N 2 0 199.342 0.751 40 0 ACABRP [NH3+]C[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C[NH3+] 4726925 171014154 /nfs/dbraw/zinc/01/41/54/171014154.db2.gz PNVJCDFWKGDJBZ-YNFQOJQRSA-N 2 0 166.268 0.732 40 0 ACABRP [NH3+]C[C@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1C[NH3+] 4726927 171014225 /nfs/dbraw/zinc/01/42/25/171014225.db2.gz PNVJCDFWKGDJBZ-FIRGSJFUSA-N 2 0 166.268 0.732 40 0 ACABRP CC1(C)[C@H]([NH3+])CC[C@]1(C)[NH3+] 11804090 171023555 /nfs/dbraw/zinc/02/35/55/171023555.db2.gz XBFJECMZLDVTML-SVRRBLITSA-N 2 0 142.246 0.851 40 0 ACABRP [NH3+]CC1([NH3+])CCCCCC1 19369232 171034049 /nfs/dbraw/zinc/03/40/49/171034049.db2.gz NVOUFFPIQCIEDT-UHFFFAOYSA-N 2 0 142.246 0.997 40 0 ACABRP CC[NH+](CC)CCC(N)=[NH2+] 19423344 171034598 /nfs/dbraw/zinc/03/45/98/171034598.db2.gz AXHIYJBFXZAKLA-UHFFFAOYSA-N 2 0 143.234 0.654 40 0 ACABRP C[NH+](C)CCO[C@H]1CCC[NH2+]C1 19965411 171037221 /nfs/dbraw/zinc/03/72/21/171037221.db2.gz NGUBMOCEKSVMNB-VIFPVBQESA-N 2 0 172.272 0.317 40 0 in-vitro ACABRP C[NH+](C)CCO[C@@H]1CCC[NH2+]C1 19965410 171037248 /nfs/dbraw/zinc/03/72/48/171037248.db2.gz NGUBMOCEKSVMNB-SECBINFHSA-N 2 0 172.272 0.317 40 0 in-vitro ACABRP C[NH+]1CCC(N2CCC[NH2+]CC2)CC1 20286761 171038800 /nfs/dbraw/zinc/03/88/00/171038800.db2.gz OVIVIRQYUXHPLD-UHFFFAOYSA-N 2 0 197.326 0.376 40 0 ACABRP C1C[NH2+]CCSCC[NH2+]C1 34762302 171057164 /nfs/dbraw/zinc/05/71/64/171057164.db2.gz ZIPMZUOMEYBSPA-UHFFFAOYSA-N 2 0 160.286 0.303 40 0 ACABRP O[C@@H](C[NH2+]C1CC1)C[NH+]1CCCC1 36949163 171062543 /nfs/dbraw/zinc/06/25/43/171062543.db2.gz CIYJPDPQKFXHBX-JTQLQIEISA-N 2 0 184.283 0.195 40 0 ACABRP COc1ccccc1CNCC[NH3+] 38973134 171070769 /nfs/dbraw/zinc/07/07/69/171070769.db2.gz HMZFJTMVRQIVKZ-UHFFFAOYSA-N 2 0 180.251 0.744 40 0 ACABRP C[NH+]1CCC(COCC[NH3+])CC1 79390745 171080088 /nfs/dbraw/zinc/08/00/88/171080088.db2.gz UQECPFDVRYPDRN-UHFFFAOYSA-N 2 0 172.272 0.304 40 0 ACABRP C[N@@H+]1CCC[C@@H](N(CC[NH3+])C2CC2)C1 79406357 171080264 /nfs/dbraw/zinc/08/02/64/171080264.db2.gz CBJAIDZZILBYMO-LLVKDONJSA-N 2 0 197.326 0.504 40 0 ACABRP C[N@@H+]1CCC[C@@H](COCC[NH3+])C1 79390743 171080390 /nfs/dbraw/zinc/08/03/90/171080390.db2.gz DEMOVFGQZWVUJD-SECBINFHSA-N 2 0 172.272 0.304 40 0 ACABRP C[NH+]1CCC(N(CC[NH3+])C2CC2)CC1 79406363 171080497 /nfs/dbraw/zinc/08/04/97/171080497.db2.gz PLWXNZNUXYTLFN-UHFFFAOYSA-N 2 0 197.326 0.504 40 0 ACABRP C[N@@H+]1CCC[C@@H](OCC[NH3+])C1 79390737 171080690 /nfs/dbraw/zinc/08/06/90/171080690.db2.gz GABZQTXLQXFEEZ-MRVPVSSYSA-N 2 0 158.245 0.056 40 0 ACABRP C[N@@H+]1CCCC[C@H]1COCC[NH3+] 79390740 171080703 /nfs/dbraw/zinc/08/07/03/171080703.db2.gz OZNXZZKMNSCXEG-VIFPVBQESA-N 2 0 172.272 0.446 40 0 ACABRP C[NH+]1CCC(N2CCC[C@H]([NH3+])C2)CC1 41027567 171081680 /nfs/dbraw/zinc/08/16/80/171081680.db2.gz FONRAQAXLAZOSB-JTQLQIEISA-N 2 0 197.326 0.504 40 0 ACABRP C[NH+]1CCC(N2CCC[C@@H]([NH3+])C2)CC1 41027568 171081788 /nfs/dbraw/zinc/08/17/88/171081788.db2.gz FONRAQAXLAZOSB-SNVBAGLBSA-N 2 0 197.326 0.504 40 0 ACABRP C[NH+]1CCC2(CC[NH2+]2)CC1 47843810 171094299 /nfs/dbraw/zinc/09/42/99/171094299.db2.gz OWFQLZVALHPYAC-UHFFFAOYSA-N 2 0 140.230 0.444 40 0 in-vitro ACABRP C[NH+]1CCC(OCC[NH3+])CC1 52596647 171098602 /nfs/dbraw/zinc/09/86/02/171098602.db2.gz DHOPSYYQZFITAF-UHFFFAOYSA-N 2 0 158.245 0.056 40 0 ACABRP C[C@H]1CC([NH3+])C[C@@H](C)[N@@H+]1C 72206935 171109912 /nfs/dbraw/zinc/10/99/12/171109912.db2.gz AEQIISCRAPOKNR-DHBOJHSNSA-N 2 0 142.246 0.816 40 0 ACABRP C[C@@H]1CC([NH3+])C[C@@H](C)[NH2+]1 72206946 171109973 /nfs/dbraw/zinc/10/99/73/171109973.db2.gz IKDRFLLJMCXTOB-PHDIDXHHSA-N 2 0 128.219 0.474 40 0 ACABRP C[C@@H]1CC([NH3+])C[C@@H](C)[NH+]1C 72206937 171110093 /nfs/dbraw/zinc/11/00/93/171110093.db2.gz AEQIISCRAPOKNR-RNFRBKRXSA-N 2 0 142.246 0.816 40 0 ACABRP C[C@H]1CC([NH3+])C[C@H](C)[NH2+]1 72206945 171110159 /nfs/dbraw/zinc/11/01/59/171110159.db2.gz IKDRFLLJMCXTOB-WDSKDSINSA-N 2 0 128.219 0.474 40 0 ACABRP C[C@H]1CC([NH3+])C[C@@H](C)[NH2+]1 72206944 171110235 /nfs/dbraw/zinc/11/02/35/171110235.db2.gz IKDRFLLJMCXTOB-MEKDEQNOSA-N 2 0 128.219 0.474 40 0 ACABRP C[C@H]1CC([NH3+])C[C@H](C)[NH+]1C 72206936 171110388 /nfs/dbraw/zinc/11/03/88/171110388.db2.gz AEQIISCRAPOKNR-BQBZGAKWSA-N 2 0 142.246 0.816 40 0 ACABRP C[N@@H+]1CCCC[C@@H]1COCC[NH3+] 79390738 171121107 /nfs/dbraw/zinc/12/11/07/171121107.db2.gz OZNXZZKMNSCXEG-SECBINFHSA-N 2 0 172.272 0.446 40 0 ACABRP C[NH+]1CCC2(CC1)C[C@@H]([NH3+])CCO2 82393015 171121601 /nfs/dbraw/zinc/12/16/01/171121601.db2.gz PQZYFIHGGMLLRV-VIFPVBQESA-N 2 0 184.283 0.589 40 0 ACABRP C[NH+]1CCC2(CC1)C[C@H]([NH3+])CCO2 82393014 171121666 /nfs/dbraw/zinc/12/16/66/171121666.db2.gz PQZYFIHGGMLLRV-SECBINFHSA-N 2 0 184.283 0.589 40 0 ACABRP C[N@@H+]1CCC[C@@H](O[C@@H]2CC[NH2+]C2)C1 95097312 171136017 /nfs/dbraw/zinc/13/60/17/171136017.db2.gz XIVNNKOFRKWACO-NXEZZACHSA-N 2 0 184.283 0.459 40 0 ACABRP C[N@@H+]1CCC[C@@H](OC2CC[NH2+]CC2)C1 95097316 171136365 /nfs/dbraw/zinc/13/63/65/171136365.db2.gz ZVGFNLJZYIDKRL-LLVKDONJSA-N 2 0 198.310 0.849 40 0 ACABRP [NH3+]C[C@H]1[C@@H]2C[N@H+](Cc3ccco3)C[C@H]12 107745726 171150691 /nfs/dbraw/zinc/15/06/91/171150691.db2.gz ICBHYAYGNUBHHV-RTCCRHLQSA-N 2 0 192.262 0.916 40 0 ACABRP [NH3+]CC1=C[NH+]=CN2C=CC=C[C@@H]12 169748325 171165864 /nfs/dbraw/zinc/16/58/64/171165864.db2.gz BBBFQKVLALALIS-VIFPVBQESA-N 2 0 161.208 0.625 40 0 ACABRP [NH3+]CC1=C[NH+]=CN2C=CC=C[C@H]12 169748326 171166121 /nfs/dbraw/zinc/16/61/21/171166121.db2.gz BBBFQKVLALALIS-SECBINFHSA-N 2 0 161.208 0.625 40 0 ACABRP CC[Si](N(C)C)([NH+](C)C)[NH+](C)C 195774682 171170501 /nfs/dbraw/zinc/17/05/01/171170501.db2.gz FHBURLBCXNMPJX-UHFFFAOYSA-N 2 0 189.379 0.630 40 0 ACABRP CC1(C)[C@H]([NH3+])CC[C@H]1[NH3+] 203810838 171174195 /nfs/dbraw/zinc/17/41/95/171174195.db2.gz LMWUVNSDFYGNLV-PHDIDXHHSA-N 2 0 128.219 0.461 40 0 ACABRP [NH3+]CC(C[NH3+])C(F)(F)F 216588445 171181552 /nfs/dbraw/zinc/18/15/52/171181552.db2.gz FLFFBJTUSOVLPW-UHFFFAOYSA-N 2 0 142.124 0.082 40 0 ACABRP [NH3+]CC1(C[NH3+])CC2(CCC2)C1 217717257 171181610 /nfs/dbraw/zinc/18/16/10/171181610.db2.gz AFEWUDMYZGBTRO-UHFFFAOYSA-N 2 0 154.257 0.854 40 0 ACABRP C[NH+]1CCC(N[C@H]2CCC[C@H]2[NH3+])CC1 218881712 171182117 /nfs/dbraw/zinc/18/21/17/171182117.db2.gz OOBJDOJCBUPTQG-MNOVXSKESA-N 2 0 197.326 0.550 40 0 ACABRP C[NH+]1CCC(N[C@@H]2CCC[C@H]2[NH3+])CC1 218881636 171182319 /nfs/dbraw/zinc/18/23/19/171182319.db2.gz OOBJDOJCBUPTQG-GHMZBOCLSA-N 2 0 197.326 0.550 40 0 ACABRP C[NH+]1CCC(N[C@H]2CCC[C@@H]2[NH3+])CC1 218881564 171182438 /nfs/dbraw/zinc/18/24/38/171182438.db2.gz OOBJDOJCBUPTQG-QWRGUYRKSA-N 2 0 197.326 0.550 40 0 ACABRP C[NH+]1CCC(N[C@@H]2CCC[C@@H]2[NH3+])CC1 218881493 171182571 /nfs/dbraw/zinc/18/25/71/171182571.db2.gz OOBJDOJCBUPTQG-WDEREUQCSA-N 2 0 197.326 0.550 40 0 ACABRP CC1(C)[C@H]([NH3+])CCC[C@H]1[NH3+] 242677148 171187528 /nfs/dbraw/zinc/18/75/28/171187528.db2.gz TUFBBHLEPHARON-RNFRBKRXSA-N 2 0 142.246 0.851 40 0 ACABRP [NH3+]CC(C[NH3+])c1ccc(F)cc1 39375619 171078559 /nfs/dbraw/zinc/07/85/59/171078559.db2.gz HMEFNQQXFSIDEZ-UHFFFAOYSA-N 2 0 168.215 0.827 40 0 ACABRP C[NH+](C)CCOc1ccc(C[NH3+])cn1 40239809 171217363 /nfs/dbraw/zinc/21/73/63/171217363.db2.gz HAKHETHGZMJJPK-UHFFFAOYSA-N 2 0 195.266 0.481 40 0 ACABRP C[NH+](C)CCN1CC[NH2+][C@@H]2CCC[C@H]21 218841732 344416808 /nfs/dbraw/zinc/41/68/08/344416808.db2.gz JOQAZVHMACWVIE-GHMZBOCLSA-N 2 0 197.326 0.374 40 0 ACABRP C[NH+](C)CCN1CC[NH2+][C@H]2CCC[C@H]21 218841817 344416913 /nfs/dbraw/zinc/41/69/13/344416913.db2.gz JOQAZVHMACWVIE-WDEREUQCSA-N 2 0 197.326 0.374 40 0 ACABRP C[NH+](C)CCN[C@H]1CCCC[C@H]1[NH3+] 218855718 344417475 /nfs/dbraw/zinc/41/74/75/344417475.db2.gz MFIPDOLJJXKMDS-ZJUUUORDSA-N 2 0 185.315 0.408 40 0 ACABRP C[NH+](C)CCN[C@@H]1CCC[C@H]1[NH3+] 218872470 344417480 /nfs/dbraw/zinc/41/74/80/344417480.db2.gz AWXXKZQYMORDEE-RKDXNWHRSA-N 2 0 171.288 0.017 40 0 ACABRP C[NH+](C)CCN[C@H]1CCC[C@@H]1[NH3+] 218872421 344417484 /nfs/dbraw/zinc/41/74/84/344417484.db2.gz AWXXKZQYMORDEE-IUCAKERBSA-N 2 0 171.288 0.017 40 0 ACABRP C[NH+](C)CCCN[C@@H]1CCCC[C@@H]1[NH3+] 218853943 344417490 /nfs/dbraw/zinc/41/74/90/344417490.db2.gz HXFNVQDENQQMOA-WDEREUQCSA-N 2 0 199.342 0.798 40 0 ACABRP CC(C)[C@@H]1C[N@H+](C)CC[C@H]1[NH3+] 251351591 344852629 /nfs/dbraw/zinc/85/26/29/344852629.db2.gz BOHPLKIHDKSUEO-DTWKUNHWSA-N 2 0 156.273 0.921 40 0 ACABRP CC1(C)[C@@H](C[NH3+])C[C@H]1[NH3+] 104561827 325617434 /nfs/dbraw/zinc/61/74/34/325617434.db2.gz NYPNUOOFRNXFCT-PHDIDXHHSA-N 2 0 128.219 0.319 40 0 ACABRP CC1(C)[C@@H]([NH3+])C[C@@H]1C[NH3+] 104561814 325617501 /nfs/dbraw/zinc/61/75/01/325617501.db2.gz NYPNUOOFRNXFCT-RITPCOANSA-N 2 0 128.219 0.319 40 0 ACABRP CC1(C)[C@H]([NH3+])C[C@H]1C[NH3+] 104561818 325617523 /nfs/dbraw/zinc/61/75/23/325617523.db2.gz NYPNUOOFRNXFCT-NTSWFWBYSA-N 2 0 128.219 0.319 40 0 ACABRP CC(C)(CC[NH3+])CC[NH3+] 104639565 325617787 /nfs/dbraw/zinc/61/77/87/325617787.db2.gz VWZRPXFKQDWXMN-UHFFFAOYSA-N 2 0 130.235 0.710 40 0 ACABRP COc1ccc(C[NH3+])cc1CC[NH3+] 225720882 325629807 /nfs/dbraw/zinc/62/98/07/325629807.db2.gz YAPCJFSMLWLVJQ-UHFFFAOYSA-N 2 0 180.251 0.655 40 0 ACABRP [NH3+]CCc1cc(C[NH3+])ccc1O 225720839 325629831 /nfs/dbraw/zinc/62/98/31/325629831.db2.gz GVSSNIBJBWZWDE-UHFFFAOYSA-N 2 0 166.224 0.352 40 0 ACABRP COc1cc(C[NH3+])cc(C[NH3+])c1OC 225722606 325629883 /nfs/dbraw/zinc/62/98/83/325629883.db2.gz ARKJBMXBUXHTCU-UHFFFAOYSA-N 2 0 196.250 0.621 40 0 ACABRP CC[NH2+]C[C@@H]1CC[C@H](C[NH2+]CC)O1 252508019 325635783 /nfs/dbraw/zinc/63/57/83/325635783.db2.gz XALUGZOMMFVRAF-AOOOYVTPSA-N 2 0 186.299 0.753 40 0 ACABRP CC[NH2+]C[C@H]1CC[C@H](C[NH2+]CC)O1 252508020 325635852 /nfs/dbraw/zinc/63/58/52/325635852.db2.gz XALUGZOMMFVRAF-NXEZZACHSA-N 2 0 186.299 0.753 40 0 ACABRP [NH3+]CCSCSCC[NH3+] 2015364 342966828 /nfs/dbraw/zinc/96/68/28/342966828.db2.gz KJNRRILYMLFXMY-UHFFFAOYSA-N 2 0 166.315 0.328 40 0 in-vitro ACABRP C[NH2+]CC(C)C[NH2+]C 394171 342937119 /nfs/dbraw/zinc/93/71/19/342937119.db2.gz GDJIVWPKHAWKIO-UHFFFAOYSA-N 2 0 116.208 0.061 40 0 ACABRP C[n+]1cccc2c1-c1c(ccc[n+]1C)C2 1584641 342949300 /nfs/dbraw/zinc/94/93/00/342949300.db2.gz QAQFSMGTEHVZGE-UHFFFAOYSA-N 2 0 198.269 0.907 40 0 ACABRP C[NH2+]CCCCC[NH2+]C 1640921 342953891 /nfs/dbraw/zinc/95/38/91/342953891.db2.gz BESLVGXJZXNIJE-UHFFFAOYSA-N 2 0 130.235 0.596 40 0 ACABRP C[NH+](C)CCC(=O)CC[NH+](C)C 1671171 342956483 /nfs/dbraw/zinc/95/64/83/342956483.db2.gz WGNJXSVSMHJOBB-UHFFFAOYSA-N 2 0 172.272 0.459 40 0 ACABRP C[C@H]([NH3+])CC(C)(C)[NH3+] 1679569 342957617 /nfs/dbraw/zinc/95/76/17/342957617.db2.gz PCXAQLMRLMZKRL-YFKPBYRVSA-N 2 0 116.208 0.461 40 0 ACABRP CC(C)[NH2+]CC(O)C[NH2+]C(C)C 1709078 342960992 /nfs/dbraw/zinc/96/09/92/342960992.db2.gz KUKNLWUAKYIWDI-UHFFFAOYSA-N 2 0 174.288 0.343 40 0 in-vitro ACABRP C[NH+](C)C[C@H]1CCC[N@H+](C)C1 1717647 342962112 /nfs/dbraw/zinc/96/21/12/342962112.db2.gz GVJZPPQKBCDATF-SECBINFHSA-N 2 0 156.273 0.890 40 0 ACABRP CC(C)[NH2+]CCSC1=[NH+]CCN1 3896993 342986121 /nfs/dbraw/zinc/98/61/21/342986121.db2.gz HZSFXWXCYYPBNG-UHFFFAOYSA-N 2 0 187.312 0.677 40 0 ACABRP CCCCCCNC(=[NH2+])NC(N)=[NH2+] 4217340 342988604 /nfs/dbraw/zinc/98/86/04/342988604.db2.gz VAZJLPXFVQHDFB-UHFFFAOYSA-N 2 0 185.275 0.574 40 0 in-man ACABRP C[NH+](C)C[C@@H]1CCC[N@H+](C)C1 4962010 342996853 /nfs/dbraw/zinc/99/68/53/342996853.db2.gz GVJZPPQKBCDATF-VIFPVBQESA-N 2 0 156.273 0.890 40 0 ACABRP C[NH+](C)C/C=C\C[NH+](C)C 4759343 342994833 /nfs/dbraw/zinc/99/48/33/342994833.db2.gz KUEDAAUECWBMLW-WAYWQWQTSA-N 2 0 142.246 0.666 40 0 ACABRP CN(CCC[NH3+])CCC[NH+](C)C 5688809 343006676 /nfs/dbraw/zinc/00/66/76/343006676.db2.gz OKCMGPFSUYUSSX-UHFFFAOYSA-N 2 0 173.304 0.219 40 0 ACABRP C[NH+](C)CCCOCC[NH+](C)C 5957734 343010434 /nfs/dbraw/zinc/01/04/34/343010434.db2.gz QEOGKTCJGDHZDW-UHFFFAOYSA-N 2 0 174.288 0.516 40 0 ACABRP C[N@@H+](C1CC[NH2+]CC1)C1CC1 17764872 343047485 /nfs/dbraw/zinc/04/74/85/343047485.db2.gz KYQRGPANQWPCDK-UHFFFAOYSA-N 2 0 154.257 0.833 40 0 in-vitro ACABRP [NH3+][C@@H]1CCC[C@@H]2[NH2+]CCC[C@H]21 16082683 343042936 /nfs/dbraw/zinc/04/29/36/343042936.db2.gz FGENKZYTIJQYAF-YIZRAAEISA-N 2 0 154.257 0.866 40 0 ACABRP C[NH+](C)CCN1CCC[N@H+](C)CC1 19364953 343053161 /nfs/dbraw/zinc/05/31/61/343053161.db2.gz AWGYUCGTGJTRBF-UHFFFAOYSA-N 2 0 185.315 0.186 40 0 ACABRP CC1(C)[C@@H]2CC[C@@]([NH3+])(C2)[C@@H]1[NH3+] 19367617 343053372 /nfs/dbraw/zinc/05/33/72/343053372.db2.gz QBNSDCDYOGZSDP-ZXFLCMHBSA-N 2 0 154.257 0.851 40 0 ACABRP CCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 19723319 343059060 /nfs/dbraw/zinc/05/90/60/343059060.db2.gz VBFYEJDOFOJPRM-AOOOYVTPSA-N 2 0 168.284 0.938 40 0 ACABRP C[NH+](C)CCNc1cc[nH+]cc1N 19755453 343059909 /nfs/dbraw/zinc/05/99/09/343059909.db2.gz OACVEDFYYBTENX-UHFFFAOYSA-N 2 0 180.255 0.637 40 0 ACABRP CN1CC[NH+](CCCCCC[NH3+])CC1 19794299 343060295 /nfs/dbraw/zinc/06/02/95/343060295.db2.gz HRFYIPUFMIMABI-UHFFFAOYSA-N 2 0 199.342 0.753 40 0 ACABRP CC[C@H](C)[C@H]([NH3+])CN1CC[NH+](C)CC1 19852483 343062721 /nfs/dbraw/zinc/06/27/21/343062721.db2.gz DMLCLPBZYXTHDG-WDEREUQCSA-N 2 0 199.342 0.607 40 0 ACABRP CC(C)[C@H]([NH3+])CN1CCC[N@H+](C)CC1 20217789 343069432 /nfs/dbraw/zinc/06/94/32/343069432.db2.gz RNDYMWQFVCEJOM-LLVKDONJSA-N 2 0 199.342 0.607 40 0 ACABRP CCC[NH+]1CCC([NH2+]CCO)CC1 20305922 343071305 /nfs/dbraw/zinc/07/13/05/343071305.db2.gz YLMLJMORDWSMSO-UHFFFAOYSA-N 2 0 186.299 0.443 40 0 ACABRP CCC[N@H+](CCO)CCC[C@@H](C)[NH3+] 21986490 343077340 /nfs/dbraw/zinc/07/73/40/343077340.db2.gz YIVNJZXMCAPLFX-SNVBAGLBSA-N 2 0 188.315 0.818 40 0 ACABRP CCC[NH+]1CCN(C[C@@H](C)[NH3+])CC1 22214317 343080582 /nfs/dbraw/zinc/08/05/82/343080582.db2.gz GQVJVAGOCALQIN-SNVBAGLBSA-N 2 0 185.315 0.361 40 0 ACABRP CCC[NH+]1CCN(C[C@H](C)[NH3+])CC1 22214320 343080705 /nfs/dbraw/zinc/08/07/05/343080705.db2.gz GQVJVAGOCALQIN-JTQLQIEISA-N 2 0 185.315 0.361 40 0 ACABRP C[N@@H+]1[C@@H]2CC[NH2+]C[C@H]1CC2 34200078 343113388 /nfs/dbraw/zinc/11/33/88/343113388.db2.gz NRCDIJJTFDJACX-JGVFFNPUSA-N 2 0 140.230 0.443 40 0 ACABRP CC[NH+](CC)C[C@@H]1CCCN1CC[NH3+] 34248895 343114417 /nfs/dbraw/zinc/11/44/17/343114417.db2.gz XNJRLXMJRMXNPJ-NSHDSACASA-N 2 0 199.342 0.751 40 0 ACABRP CC[NH+](CC)C[C@H]1CCCN1CC[NH3+] 34248897 343114441 /nfs/dbraw/zinc/11/44/41/343114441.db2.gz XNJRLXMJRMXNPJ-LLVKDONJSA-N 2 0 199.342 0.751 40 0 ACABRP C[NH+](C)C[C@H]1CCCCN1CC[NH3+] 34248839 343114565 /nfs/dbraw/zinc/11/45/65/343114565.db2.gz GMSYDBLRCQGLSH-SNVBAGLBSA-N 2 0 185.315 0.361 40 0 ACABRP C[NH+](C)C[C@@H]1CCCCN1CC[NH3+] 34248838 343114668 /nfs/dbraw/zinc/11/46/68/343114668.db2.gz GMSYDBLRCQGLSH-JTQLQIEISA-N 2 0 185.315 0.361 40 0 ACABRP CCC[NH+]1CCC(O)(C[NH3+])CC1 35278963 343131286 /nfs/dbraw/zinc/13/12/86/343131286.db2.gz AUELXPVGIJUUML-UHFFFAOYSA-N 2 0 172.272 0.182 40 0 ACABRP C[NH+](C)CCC[NH2+]C1CCOCC1 36304070 343143423 /nfs/dbraw/zinc/14/34/23/343143423.db2.gz CFBLKFITLCTLSU-UHFFFAOYSA-N 2 0 186.299 0.707 40 0 ACABRP CCC[C@@H]([NH3+])CN1CC[NH+](CC)CC1 36873581 343152315 /nfs/dbraw/zinc/15/23/15/343152315.db2.gz RJKMEWBJZSXKGY-LLVKDONJSA-N 2 0 199.342 0.751 40 0 ACABRP CCC[C@H]([NH3+])CN1CC[NH+](CC)CC1 36873580 343152346 /nfs/dbraw/zinc/15/23/46/343152346.db2.gz RJKMEWBJZSXKGY-NSHDSACASA-N 2 0 199.342 0.751 40 0 ACABRP C[C@H]1C[C@H]([NH2+]CCO)[C@H](C)C[N@@H+]1C 36908510 343154348 /nfs/dbraw/zinc/15/43/48/343154348.db2.gz BWJLFQKKMQMOMN-UTLUCORTSA-N 2 0 186.299 0.297 40 0 ACABRP C[C@H]1C[C@@H]([NH2+]CCO)[C@H](C)C[N@@H+]1C 36908512 343154385 /nfs/dbraw/zinc/15/43/85/343154385.db2.gz BWJLFQKKMQMOMN-KXUCPTDWSA-N 2 0 186.299 0.297 40 0 ACABRP CN1CCC[N@H+](CCCCC[NH3+])CC1 37049390 343157865 /nfs/dbraw/zinc/15/78/65/343157865.db2.gz CEUPMSAMJBRBSV-UHFFFAOYSA-N 2 0 199.342 0.753 40 0 ACABRP CCC[N@H+](C)C[C@H](C)[NH3+] 37098252 343159573 /nfs/dbraw/zinc/15/95/73/343159573.db2.gz QGXSBFUWZBLUNP-ZETCQYMHSA-N 2 0 130.235 0.675 40 0 ACABRP CC(C)[NH2+]C[C@@H]1CC[N@H+](C)C1 37484720 343171432 /nfs/dbraw/zinc/17/14/32/343171432.db2.gz KESXBNPKVZCWSP-VIFPVBQESA-N 2 0 156.273 0.936 40 0 ACABRP CC(C)[NH2+]C[C@H]1CC[N@H+](C)C1 37484721 343171523 /nfs/dbraw/zinc/17/15/23/343171523.db2.gz KESXBNPKVZCWSP-SECBINFHSA-N 2 0 156.273 0.936 40 0 ACABRP CC1(C)C[NH2+]CC[C@H]1[NH3+] 38391215 343188145 /nfs/dbraw/zinc/18/81/45/343188145.db2.gz HDHZKCZZHXUICO-ZCFIWIBFSA-N 2 0 128.219 0.333 40 0 ACABRP C[NH+](C)C12CC[NH+](CC1)CC2 38886835 343191922 /nfs/dbraw/zinc/19/19/22/343191922.db2.gz GTAYPLPQPVBSCV-UHFFFAOYSA-N 2 0 154.257 0.786 40 0 ACABRP CCCCC(C[NH3+])C[NH3+] 39386037 343211529 /nfs/dbraw/zinc/21/15/29/343211529.db2.gz BPCDZYHKSMRSLB-UHFFFAOYSA-N 2 0 130.235 0.710 40 0 ACABRP C[C@]1([NH3+])CCC[C@H]1[NH3+] 39406866 343211833 /nfs/dbraw/zinc/21/18/33/343211833.db2.gz LZCZJOQIFNWYCU-RITPCOANSA-N 2 0 114.192 0.215 40 0 ACABRP C[C@@]1([NH3+])CCC[C@@H]1[NH3+] 39406865 343211874 /nfs/dbraw/zinc/21/18/74/343211874.db2.gz LZCZJOQIFNWYCU-NTSWFWBYSA-N 2 0 114.192 0.215 40 0 ACABRP C[C@@]1([NH3+])CCC[C@H]1[NH3+] 39406867 343211984 /nfs/dbraw/zinc/21/19/84/343211984.db2.gz LZCZJOQIFNWYCU-PHDIDXHHSA-N 2 0 114.192 0.215 40 0 ACABRP C[C@]1([NH3+])CCC[C@@H]1[NH3+] 39406864 343211999 /nfs/dbraw/zinc/21/19/99/343211999.db2.gz LZCZJOQIFNWYCU-WDSKDSINSA-N 2 0 114.192 0.215 40 0 ACABRP CC(C)[NH2+]CC1CC[NH2+]CC1 40398194 343217529 /nfs/dbraw/zinc/21/75/29/343217529.db2.gz LMXYUHJYPZVRHD-UHFFFAOYSA-N 2 0 156.273 0.984 40 0 ACABRP C[N@H+]1[C@H]2CC([NH3+])C[C@@H]1C2 40442578 343218401 /nfs/dbraw/zinc/21/84/01/343218401.db2.gz WUNMGKHSUOYFIO-DGUCWDHESA-N 2 0 126.203 0.180 40 0 ACABRP C[NH2+]C1C[C@@H]2CC[C@H](C1)[N@@H+]2C 40543071 343220122 /nfs/dbraw/zinc/22/01/22/343220122.db2.gz WOPJGCHLBFCBLZ-CBLAIPOGSA-N 2 0 154.257 0.831 40 0 in-vitro ACABRP C[NH+](C)CC1CCN(CC[NH3+])CC1 42388527 343241424 /nfs/dbraw/zinc/24/14/24/343241424.db2.gz AQZHLRZMGQORCZ-UHFFFAOYSA-N 2 0 185.315 0.219 40 0 ACABRP CCC[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845157 343273119 /nfs/dbraw/zinc/27/31/19/343273119.db2.gz ZQMOVDOMWQBNPG-JVHMLUBASA-N 2 0 154.257 0.675 40 0 ACABRP C[N@H+](C[C@H]1CC[NH2+]C1)C1CC1 51889427 343295589 /nfs/dbraw/zinc/29/55/89/343295589.db2.gz PZXVAUMLWPWDGI-QMMMGPOBSA-N 2 0 154.257 0.690 40 0 ACABRP CC(C)[N@H+](C)C[C@@H]1CC[NH2+]C1 51889381 343295607 /nfs/dbraw/zinc/29/56/07/343295607.db2.gz ZVIZQLMNGBYKLI-SECBINFHSA-N 2 0 156.273 0.936 40 0 ACABRP C[N@H+](C[C@@H]1CC[NH2+]C1)C1CC1 51889425 343295746 /nfs/dbraw/zinc/29/57/46/343295746.db2.gz PZXVAUMLWPWDGI-MRVPVSSYSA-N 2 0 154.257 0.690 40 0 ACABRP C[N@@H+]1CC[C@@H](C[NH2+]C2CC2)C1 53010340 343311895 /nfs/dbraw/zinc/31/18/95/343311895.db2.gz RSNOOSADRSOIQA-QMMMGPOBSA-N 2 0 154.257 0.690 40 0 ACABRP C[N@@H+]1CC[C@H](C[NH2+]C2CC2)C1 53010338 343311994 /nfs/dbraw/zinc/31/19/94/343311994.db2.gz RSNOOSADRSOIQA-MRVPVSSYSA-N 2 0 154.257 0.690 40 0 ACABRP CC(C)[C@@H]([NH3+])CCN1CC[NH+](C)CC1 58058352 343338884 /nfs/dbraw/zinc/33/88/84/343338884.db2.gz UWWPPYQSZOUJRM-NSHDSACASA-N 2 0 199.342 0.607 40 0 ACABRP C[C@H]([NH3+])C12CCC[NH+]1CCC2 59031442 343341785 /nfs/dbraw/zinc/34/17/85/343341785.db2.gz IHQTYWSHCYTPNW-QMMMGPOBSA-N 2 0 154.257 0.962 40 0 ACABRP C[C@@H]([NH3+])C12CCC[NH+]1CCC2 59031444 343341919 /nfs/dbraw/zinc/34/19/19/343341919.db2.gz IHQTYWSHCYTPNW-MRVPVSSYSA-N 2 0 154.257 0.962 40 0 ACABRP CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 62709944 343377750 /nfs/dbraw/zinc/37/77/50/343377750.db2.gz DXHKWPYRKNCYPI-DTORHVGOSA-N 2 0 154.257 0.548 40 0 ACABRP C[N@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 62709940 343377824 /nfs/dbraw/zinc/37/78/24/343377824.db2.gz CSRBWSGDNSONNP-OCAPTIKFSA-N 2 0 140.230 0.158 40 0 ACABRP C[C@@]1(C[NH3+])CCC[NH2+]C1 62862292 343383679 /nfs/dbraw/zinc/38/36/79/343383679.db2.gz IUYVVNRCBWSOPL-ZETCQYMHSA-N 2 0 128.219 0.335 40 0 ACABRP C[NH+]1CCC(C[N@H+](C)CCO)CC1 63121308 343402873 /nfs/dbraw/zinc/40/28/73/343402873.db2.gz HZLHXIRYKWXQHE-UHFFFAOYSA-N 2 0 186.299 0.252 40 0 ACABRP C[NH+]1CCC(C[N@H+](C)CCN)CC1 63119778 343403077 /nfs/dbraw/zinc/40/30/77/343403077.db2.gz UEYCEMAKGPMBGX-UHFFFAOYSA-N 2 0 185.315 0.219 40 0 ACABRP O[C@@]1(C2CC[NH2+]CC2)C=C[NH+]=CC1 71610843 343556912 /nfs/dbraw/zinc/55/69/12/343556912.db2.gz GBBXADHDXHVOFB-JTQLQIEISA-N 2 0 180.251 0.705 40 0 ACABRP O[C@]1(C2CC[NH2+]CC2)C=C[NH+]=CC1 71610841 343557143 /nfs/dbraw/zinc/55/71/43/343557143.db2.gz GBBXADHDXHVOFB-SNVBAGLBSA-N 2 0 180.251 0.705 40 0 ACABRP C[C@H]([NH3+])CN1CC[N@@H+]2CCC[C@@H]2C1 72207570 343562426 /nfs/dbraw/zinc/56/24/26/343562426.db2.gz MOJGBJFRYFNLNX-VHSXEESVSA-N 2 0 183.299 0.114 40 0 ACABRP CC[C@@](C)([C@@H](C[NH3+])CO)[NH+](C)C 72210350 343563319 /nfs/dbraw/zinc/56/33/19/343563319.db2.gz ZJVMQTUZRPMWPL-IUCAKERBSA-N 2 0 174.288 0.284 40 0 ACABRP CC(C)[C@H]([C@H](C[NH3+])CO)[NH+](C)C 72210612 343563352 /nfs/dbraw/zinc/56/33/52/343563352.db2.gz MITVHFUHLODTFG-RKDXNWHRSA-N 2 0 174.288 0.140 40 0 ACABRP C[NH+](C)C1([C@@H](C[NH3+])CO)CCCC1 72210384 343563498 /nfs/dbraw/zinc/56/34/98/343563498.db2.gz GCLFZCXQOKVMLX-VIFPVBQESA-N 2 0 186.299 0.428 40 0 ACABRP CC(C)[C@@H]([C@@H](C[NH3+])CO)[NH+](C)C 72210609 343563524 /nfs/dbraw/zinc/56/35/24/343563524.db2.gz MITVHFUHLODTFG-IUCAKERBSA-N 2 0 174.288 0.140 40 0 ACABRP CC[C@](C)([C@@H](C[NH3+])CO)[NH+](C)C 72210351 343563696 /nfs/dbraw/zinc/56/36/96/343563696.db2.gz ZJVMQTUZRPMWPL-DTWKUNHWSA-N 2 0 174.288 0.284 40 0 ACABRP CC[C@@](C)([C@H](C[NH3+])CO)[NH+](C)C 72210352 343563769 /nfs/dbraw/zinc/56/37/69/343563769.db2.gz ZJVMQTUZRPMWPL-BDAKNGLRSA-N 2 0 174.288 0.284 40 0 ACABRP C[NH2+]C1(C)CC[NH+](C)CC1 72210167 343563777 /nfs/dbraw/zinc/56/37/77/343563777.db2.gz NUANBFZZGJWASG-UHFFFAOYSA-N 2 0 142.246 0.690 40 0 ACABRP CC(C)[C@@H]([C@H](C[NH3+])CO)[NH+](C)C 72210611 343563787 /nfs/dbraw/zinc/56/37/87/343563787.db2.gz MITVHFUHLODTFG-BDAKNGLRSA-N 2 0 174.288 0.140 40 0 ACABRP C[NH+](C)C1([C@H](C[NH3+])CO)CCCC1 72210385 343563792 /nfs/dbraw/zinc/56/37/92/343563792.db2.gz GCLFZCXQOKVMLX-SECBINFHSA-N 2 0 186.299 0.428 40 0 ACABRP CC[C@](C)([C@H](C[NH3+])CO)[NH+](C)C 72210353 343563815 /nfs/dbraw/zinc/56/38/15/343563815.db2.gz ZJVMQTUZRPMWPL-RKDXNWHRSA-N 2 0 174.288 0.284 40 0 ACABRP C[N@@H+]1[C@H]2CC[C@@H]1CC1(C[NH2+]CCO1)C2 76636979 343580114 /nfs/dbraw/zinc/58/01/14/343580114.db2.gz KJMZPZPZEAQKNB-ZACCUICWSA-N 2 0 196.294 0.602 40 0 ACABRP C[N@@H+]1CCC[C@@H]1CN(CC[NH3+])C1CC1 79406336 343587485 /nfs/dbraw/zinc/58/74/85/343587485.db2.gz OOJZJASFTANMBO-LLVKDONJSA-N 2 0 197.326 0.504 40 0 ACABRP CN(CC[NH3+])[C@@H]1CCCC[C@@H]1[NH+](C)C 79406162 343587487 /nfs/dbraw/zinc/58/74/87/343587487.db2.gz KMHWWVONTWGTET-WDEREUQCSA-N 2 0 199.342 0.750 40 0 ACABRP C[N@@H+]1CCC[C@H](N(CC[NH3+])C2CC2)C1 79406353 343587592 /nfs/dbraw/zinc/58/75/92/343587592.db2.gz CBJAIDZZILBYMO-NSHDSACASA-N 2 0 197.326 0.504 40 0 ACABRP CC(C)N(CC[NH3+])[C@H]1CC[N@H+](C)C1 79406251 343587604 /nfs/dbraw/zinc/58/76/04/343587604.db2.gz YQORNFZDRJFBSM-JTQLQIEISA-N 2 0 185.315 0.360 40 0 ACABRP CC(C)N(CC[NH3+])C1CC[NH+](C)CC1 79406283 343587609 /nfs/dbraw/zinc/58/76/09/343587609.db2.gz TYNZZJRPDCNELJ-UHFFFAOYSA-N 2 0 199.342 0.750 40 0 ACABRP CC(C)N(CC[NH3+])[C@@H]1CCC[N@H+](C)C1 79406269 343587626 /nfs/dbraw/zinc/58/76/26/343587626.db2.gz JKMKCLSCJWBOFD-LLVKDONJSA-N 2 0 199.342 0.750 40 0 ACABRP CC(C)N(CC[NH3+])[C@H]1CCC[N@H+](C)C1 79406278 343587638 /nfs/dbraw/zinc/58/76/38/343587638.db2.gz JKMKCLSCJWBOFD-NSHDSACASA-N 2 0 199.342 0.750 40 0 ACABRP C[NH+]1CCC[C@@H](C[N@H+](C)CCO)C1 79405882 343587654 /nfs/dbraw/zinc/58/76/54/343587654.db2.gz BSBXNTNRTYQGLN-SNVBAGLBSA-N 2 0 186.299 0.252 40 0 ACABRP C[N@@H+]1CCC[C@@H]1COCC[NH3+] 79390728 343587668 /nfs/dbraw/zinc/58/76/68/343587668.db2.gz MUCQYMQWOXGHFU-MRVPVSSYSA-N 2 0 158.245 0.056 40 0 ACABRP CN(CC[NH3+])[C@@H]1CCCC[C@H]1[NH+](C)C 79406158 343587685 /nfs/dbraw/zinc/58/76/85/343587685.db2.gz KMHWWVONTWGTET-GHMZBOCLSA-N 2 0 199.342 0.750 40 0 ACABRP C[N@@H+]1CCC[C@H]1COCC[NH3+] 79390729 343587724 /nfs/dbraw/zinc/58/77/24/343587724.db2.gz MUCQYMQWOXGHFU-QMMMGPOBSA-N 2 0 158.245 0.056 40 0 ACABRP C[N@@H+]1CC[C@H](N(CC[NH3+])C2CC2)C1 79406327 343587728 /nfs/dbraw/zinc/58/77/28/343587728.db2.gz NZVDEINLXDVJJE-JTQLQIEISA-N 2 0 183.299 0.114 40 0 ACABRP CC(C)N(CC[NH3+])C[C@H]1CC[N@H+](C)C1 79406266 343587777 /nfs/dbraw/zinc/58/77/77/343587777.db2.gz NZMVZILCHICEJI-NSHDSACASA-N 2 0 199.342 0.607 40 0 ACABRP CC(C)N(CC[NH3+])C[C@@H]1CCC[N@@H+]1C 79406254 343587840 /nfs/dbraw/zinc/58/78/40/343587840.db2.gz SFPUUXMJDHPVSB-NSHDSACASA-N 2 0 199.342 0.750 40 0 ACABRP CC(C)N(CC[NH3+])C[C@H]1CCC[N@@H+]1C 79406259 343587836 /nfs/dbraw/zinc/58/78/36/343587836.db2.gz SFPUUXMJDHPVSB-LLVKDONJSA-N 2 0 199.342 0.750 40 0 ACABRP CN(CC[NH3+])C[C@H]1CCC[N@H+](C)C1 79406137 343587878 /nfs/dbraw/zinc/58/78/78/343587878.db2.gz FKJWDDCLSLKHIG-JTQLQIEISA-N 2 0 185.315 0.219 40 0 ACABRP CN(CC[NH3+])C[C@H]1CCCC[N@@H+]1C 79406128 343587885 /nfs/dbraw/zinc/58/78/85/343587885.db2.gz RQVQRMDIDVNBAC-SNVBAGLBSA-N 2 0 185.315 0.361 40 0 ACABRP CC(C)N(CC[NH3+])C[C@@H]1CC[N@H+](C)C1 79406262 343587890 /nfs/dbraw/zinc/58/78/90/343587890.db2.gz NZMVZILCHICEJI-LLVKDONJSA-N 2 0 199.342 0.607 40 0 ACABRP C[NH+]1CCC[C@H](C[N@H+](C)CCO)C1 79405878 343587937 /nfs/dbraw/zinc/58/79/37/343587937.db2.gz BSBXNTNRTYQGLN-JTQLQIEISA-N 2 0 186.299 0.252 40 0 ACABRP CC(C)N(CC[NH3+])[C@@H]1CC[N@H+](C)C1 79406249 343587957 /nfs/dbraw/zinc/58/79/57/343587957.db2.gz YQORNFZDRJFBSM-SNVBAGLBSA-N 2 0 185.315 0.360 40 0 ACABRP C[N@@H+]1CCC[C@H](COCC[NH3+])C1 79390741 343587999 /nfs/dbraw/zinc/58/79/99/343587999.db2.gz DEMOVFGQZWVUJD-VIFPVBQESA-N 2 0 172.272 0.304 40 0 ACABRP CN(CC[NH3+])C[C@@H]1CCCC[N@@H+]1C 79406133 343588018 /nfs/dbraw/zinc/58/80/18/343588018.db2.gz RQVQRMDIDVNBAC-JTQLQIEISA-N 2 0 185.315 0.361 40 0 ACABRP C[NH+](C)C1CCC([NH2+]CCO)CC1 79405823 343588057 /nfs/dbraw/zinc/58/80/57/343588057.db2.gz PGIZWTMEICMNQL-UHFFFAOYSA-N 2 0 186.299 0.441 40 0 ACABRP C[N@@H+]1CC[C@@H](CN(CC[NH3+])C2CC2)C1 79406349 343588086 /nfs/dbraw/zinc/58/80/86/343588086.db2.gz CMUIOXBPTSYABW-SNVBAGLBSA-N 2 0 197.326 0.361 40 0 ACABRP CC(C)[N@H+](C)C[C@@H]1CCN(CC[NH3+])C1 79418988 343588251 /nfs/dbraw/zinc/58/82/51/343588251.db2.gz TUPGRHNZFZBUOW-NSHDSACASA-N 2 0 199.342 0.607 40 0 ACABRP CC(C)[N@H+](C)[C@@H]1CCCN(CC[NH3+])C1 79418995 343588221 /nfs/dbraw/zinc/58/82/21/343588221.db2.gz HYHOULFBXKZEMR-LLVKDONJSA-N 2 0 199.342 0.750 40 0 ACABRP CC(C)[N@H+](C)C[C@H]1CCCN1CC[NH3+] 79418985 343588264 /nfs/dbraw/zinc/58/82/64/343588264.db2.gz RGDBILJZNMGWBA-LLVKDONJSA-N 2 0 199.342 0.750 40 0 ACABRP C[N@H+](C1CC1)[C@H]1CCN(CC[NH3+])C1 79419036 343588294 /nfs/dbraw/zinc/58/82/94/343588294.db2.gz FQHUDAMSPCCRRJ-JTQLQIEISA-N 2 0 183.299 0.114 40 0 ACABRP CC(C)[N@H+](C)[C@@H]1CCN(CC[NH3+])C1 79418976 343588381 /nfs/dbraw/zinc/58/83/81/343588381.db2.gz ITQYLVZHUSDKFI-SNVBAGLBSA-N 2 0 185.315 0.360 40 0 ACABRP CC(C)[N@H+](C)C[C@H]1CCN(CC[NH3+])C1 79418992 343588409 /nfs/dbraw/zinc/58/84/09/343588409.db2.gz TUPGRHNZFZBUOW-LLVKDONJSA-N 2 0 199.342 0.607 40 0 ACABRP C[N@H+](C1CC1)[C@H]1CCCN(CC[NH3+])C1 79419056 343588412 /nfs/dbraw/zinc/58/84/12/343588412.db2.gz KOOXNBUWLRJRQB-NSHDSACASA-N 2 0 197.326 0.504 40 0 ACABRP C[N@H+](C[C@H]1CCN(CC[NH3+])C1)C1CC1 79419047 343588459 /nfs/dbraw/zinc/58/84/59/343588459.db2.gz OTNOXBTUUJYIKF-SNVBAGLBSA-N 2 0 197.326 0.361 40 0 ACABRP C[N@H+](C1CC1)[C@@H]1CCN(CC[NH3+])C1 79419032 343588464 /nfs/dbraw/zinc/58/84/64/343588464.db2.gz FQHUDAMSPCCRRJ-SNVBAGLBSA-N 2 0 183.299 0.114 40 0 ACABRP 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ZOZTXSUKLSCEGM-HLTSFMKQSA-N 2 0 154.257 0.546 40 0 ACABRP C[C@@H]1C[C@@](C)([NH3+])C[C@@H]1[NH3+] 217891076 351789781 /nfs/dbraw/zinc/78/97/81/351789781.db2.gz VCULFWOAEZSESU-DSYKOEDSSA-N 2 0 128.219 0.461 40 0 ACABRP C[C@@H]1C[C@](C)([NH3+])C[C@@H]1[NH3+] 217891230 351789948 /nfs/dbraw/zinc/78/99/48/351789948.db2.gz VCULFWOAEZSESU-VQVTYTSYSA-N 2 0 128.219 0.461 40 0 ACABRP C[NH+](C)CCN1CC[NH2+][C@@H]2CCC[C@@H]21 225715738 351798094 /nfs/dbraw/zinc/79/80/94/351798094.db2.gz JOQAZVHMACWVIE-MNOVXSKESA-N 2 0 197.326 0.374 40 0 ACABRP C[NH+](C)CCN1CC[NH2+][C@H]2CCC[C@@H]21 225715762 351799006 /nfs/dbraw/zinc/79/90/06/351799006.db2.gz JOQAZVHMACWVIE-QWRGUYRKSA-N 2 0 197.326 0.374 40 0 ACABRP Cc1cc(N(C)C2C[NH2+]C2)cc[nH+]1 229576137 351809584 /nfs/dbraw/zinc/80/95/84/351809584.db2.gz DMDUVVLPMUWLHG-UHFFFAOYSA-N 2 0 177.251 0.798 40 0 ACABRP C[N@@H+]1CCOC2(C[C@@H]3CC[C@H](C2)[NH2+]3)C1 238310445 351820170 /nfs/dbraw/zinc/82/01/70/351820170.db2.gz VNCLVFBXXYXYSS-ZACCUICWSA-N 2 0 196.294 0.602 40 0 ACABRP CC1(C)[C@@H]([NH3+])CCC[C@H]1[NH3+] 242677146 351828758 /nfs/dbraw/zinc/82/87/58/351828758.db2.gz TUFBBHLEPHARON-KNVOCYPGSA-N 2 0 142.246 0.851 40 0 ACABRP C[C@@H]1C[C@](C)([NH3+])C[C@H]1[NH3+] 242688020 351828771 /nfs/dbraw/zinc/82/87/71/351828771.db2.gz VCULFWOAEZSESU-QYNIQEEDSA-N 2 0 128.219 0.461 40 0 ACABRP C[C@@H]1C[C@@](C)([NH3+])C[C@H]1[NH3+] 242688018 351828820 /nfs/dbraw/zinc/82/88/20/351828820.db2.gz VCULFWOAEZSESU-FSDSQADBSA-N 2 0 128.219 0.461 40 0 ACABRP CC1(C)[C@@H]([NH3+])CCC[C@@H]1[NH3+] 242677145 351828917 /nfs/dbraw/zinc/82/89/17/351828917.db2.gz TUFBBHLEPHARON-BQBZGAKWSA-N 2 0 142.246 0.851 40 0 ACABRP CC[NH2+]C[C@@H]1CC[C@@H](C[NH2+]CC)O1 252508021 351840176 /nfs/dbraw/zinc/84/01/76/351840176.db2.gz XALUGZOMMFVRAF-UWVGGRQHSA-N 2 0 186.299 0.753 40 0 ACABRP [NH3+][C@@H]1CCC[C@@H]1[NH2+]C[C@H]1CCCO1 252516844 351840618 /nfs/dbraw/zinc/84/06/18/351840618.db2.gz XFGOELUZRHAZLC-BBBLOLIVSA-N 2 0 184.283 0.635 40 0 ACABRP [NH3+][C@@H]1CCC[C@H]1[NH2+]C[C@H]1CCCO1 252516845 351840720 /nfs/dbraw/zinc/84/07/20/351840720.db2.gz XFGOELUZRHAZLC-OPRDCNLKSA-N 2 0 184.283 0.635 40 0 ACABRP CC[NH+](CC)Cc1c(C[NH3+])cnn1C 408717155 352159521 /nfs/dbraw/zinc/15/95/21/352159521.db2.gz WJRLMKVAZPZISV-UHFFFAOYSA-N 2 0 196.298 0.721 40 0 ACABRP OC1(C[N@@H+]2CCC[NH2+]CC2)CCC1 575595692 352855927 /nfs/dbraw/zinc/85/59/27/352855927.db2.gz TXKIPLUDEKJAMD-UHFFFAOYSA-N 2 0 184.283 0.197 40 0 ACABRP NC(=[NH2+])Nc1cccc(C[NH3+])c1 59673485 371638749 /nfs/dbraw/zinc/63/87/49/371638749.db2.gz WULVAFIGHJBILA-UHFFFAOYSA-N 2 0 164.212 0.451 40 0 ACABRP O[C@@]1(C[NH+]2CCCC2)CCC[NH2+]CC1 205685728 371706422 /nfs/dbraw/zinc/70/64/22/371706422.db2.gz FDLIKCAFFJWMIG-NSHDSACASA-N 2 0 198.310 0.587 40 0 ACABRP C[NH+](C)CCNc1ncccc1C[NH3+] 41206867 409345607 /nfs/dbraw/zinc/34/56/07/409345607.db2.gz TVHJBCJLQNFQLT-UHFFFAOYSA-N 2 0 194.282 0.514 40 0 ACABRP [NH3+]CC1CCC([NH+]2CCOCC2)CC1 74237035 573271812 /nfs/dbraw/zinc/27/18/12/573271812.db2.gz BMQRLAIVNNCUFG-UHFFFAOYSA-N 2 0 198.310 0.836 40 0 ACABRP C1CC1C[N@@H+]1CCC2(C[NH2+]C2)C1 306135857 518380747 /nfs/dbraw/zinc/38/07/47/518380747.db2.gz PDBPXAFDPHCUGL-UHFFFAOYSA-N 2 0 166.268 0.692 40 0 ACABRP C[NH+](C)C1CC(C[NH3+])C1 238322266 524037925 /nfs/dbraw/zinc/03/79/25/524037925.db2.gz SKFBUDMRUFCRQW-UHFFFAOYSA-N 2 0 128.219 0.285 40 0 ACABRP C[C@H]1CC[NH2+]CC[N@@H+]1C 62566227 524312431 /nfs/dbraw/zinc/31/24/31/524312431.db2.gz GIMAROBSJRYMIO-ZETCQYMHSA-N 2 0 128.219 0.300 40 0 ACABRP C[C@@H]1CC[NH2+]CC[N@@H+]1C 62566225 524529963 /nfs/dbraw/zinc/52/99/63/524529963.db2.gz GIMAROBSJRYMIO-SSDOTTSWSA-N 2 0 128.219 0.300 40 0 ACABRP C[C@@H]1C[NH2+]C[C@H]1C[NH+]1CCCC1 82560246 630842694 /nfs/dbraw/zinc/84/26/94/630842694.db2.gz LVDSJCPHWJSWPB-ZJUUUORDSA-N 2 0 168.284 0.938 40 0 ACABRP C1CC([NH2+]CC2CCOCC2)CC[NH2+]1 82544295 1224177763 /nfs/dbraw/zinc/17/77/63/1224177763.db2.gz QSFOSKIPUTVUHC-UHFFFAOYSA-N 2 0 198.310 0.755 40 0 ACABRP [NH3+]C[C@H]1[C@@H]2C[N@H+](CCF)C[C@H]12 306137977 527220756 /nfs/dbraw/zinc/22/07/56/527220756.db2.gz RLRYUSJKXCIFQC-WHUPJOBBSA-N 2 0 158.220 0.092 40 0 ACABRP [NH3+]C[C@@H]1[C@@H]2C[N@H+](CCF)C[C@@H]21 306137976 527241835 /nfs/dbraw/zinc/24/18/35/527241835.db2.gz RLRYUSJKXCIFQC-RNLVFQAGSA-N 2 0 158.220 0.092 40 0 ACABRP Nc1cc[nH+]c(N2CC[NH2+]CC2)c1 50607458 527535032 /nfs/dbraw/zinc/53/50/32/527535032.db2.gz JQXJHLNATIXDLV-UHFFFAOYSA-N 2 0 178.239 0.073 40 0 ACABRP Nc1cc[nH+]cc1N1CC[NH2+]CC1 62152999 527535642 /nfs/dbraw/zinc/53/56/42/527535642.db2.gz OPGSGWQRAGOEQU-UHFFFAOYSA-N 2 0 178.239 0.073 40 0 ACABRP