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@@H]([NH3+])CNC1CC1 40408422 537834516 /nfs/dbraw/zinc/83/45/16/537834516.db2.gz OLEMOBZEZNTZLB-ZCFIWIBFSA-N 1 3 128.219 0.476 40 0 ACABHO CN1CC[C@H]2C[C@@]2([NH3+])C1 250594947 572490314 /nfs/dbraw/zinc/49/03/14/572490314.db2.gz IKXGPPHDHKWSSZ-NKWVEPMBSA-N 1 3 126.203 0.039 40 0 ACABHO CC[NH2+]CCCN(C)CC 42409480 572015325 /nfs/dbraw/zinc/01/53/25/572015325.db2.gz ANYZOAFGZSOFNZ-UHFFFAOYSA-N 1 3 144.262 0.938 40 0 ACABHO CN1CC[C@H]([NH3+])CC1(C)C 104648451 573121461 /nfs/dbraw/zinc/12/14/61/573121461.db2.gz DQFBNRXNAGDFMN-ZETCQYMHSA-N 1 3 142.246 0.818 40 0 ACABHO C[NH+]1C2CC3CC1CC(C2)N3 60137516 1169099873 /nfs/dbraw/zinc/09/98/73/1169099873.db2.gz LUQRPHRPONSIJV-UHFFFAOYSA-N 1 3 152.241 0.583 40 0 ACABHO N[C@H]1[C@@H]2C[N@@H+](C3CCCC3)C[C@H]12 259418248 1169440734 /nfs/dbraw/zinc/44/07/34/1169440734.db2.gz SRDAUQGGYPSQNT-MYJAWHEDSA-N 1 3 166.268 0.818 40 0 ACABHO N[C@H]1[C@@H]2C[N@H+](C3CCCC3)C[C@H]12 259418248 1169440741 /nfs/dbraw/zinc/44/07/41/1169440741.db2.gz SRDAUQGGYPSQNT-MYJAWHEDSA-N 1 3 166.268 0.818 40 0 ACABHO C[NH+](C)CCCCNC1COC1 82488550 572039249 /nfs/dbraw/zinc/03/92/49/572039249.db2.gz PJAGFYVSHRBFHV-UHFFFAOYSA-N 1 3 172.272 0.317 40 0 ACABHO CN1CCC[C@@H]2C[C@@H]([NH3+])C[C@@H]21 76590367 572359582 /nfs/dbraw/zinc/35/95/82/572359582.db2.gz CUNREIGKDUBMPI-HLTSFMKQSA-N 1 3 154.257 0.818 40 0 ACABHO CN1CCC[C@@H]2C[C@@H]([NH3+])C[C@H]21 250563051 572478848 /nfs/dbraw/zinc/47/88/48/572478848.db2.gz CUNREIGKDUBMPI-IWSPIJDZSA-N 1 3 154.257 0.818 40 0 ACABHO CN1CCC[C@@H]2C[C@H]([NH3+])C[C@@H]21 250563052 572479281 /nfs/dbraw/zinc/47/92/81/572479281.db2.gz CUNREIGKDUBMPI-VGMNWLOBSA-N 1 3 154.257 0.818 40 0 ACABHO CN1CCC[C@@H]2C[C@H]([NH3+])C[C@H]21 250563049 572483113 /nfs/dbraw/zinc/48/31/13/572483113.db2.gz CUNREIGKDUBMPI-HRDYMLBCSA-N 1 3 154.257 0.818 40 0 ACABHO N[C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2 104588448 573048129 /nfs/dbraw/zinc/04/81/29/573048129.db2.gz ZERCTXGMBRAWQP-KVSKUHBBSA-N 1 3 126.203 0.228 40 0 ACABHO N[C@H]1C[C@@H]2CC[C@H](C1)[NH2+]2 104597236 573057336 /nfs/dbraw/zinc/05/73/36/573057336.db2.gz ZERCTXGMBRAWQP-POBXSPIYSA-N 1 3 126.203 0.228 40 0 ACABHO CN1CC[C@@H]([NH3+])CC1(C)C 104648448 573121020 /nfs/dbraw/zinc/12/10/20/573121020.db2.gz DQFBNRXNAGDFMN-SSDOTTSWSA-N 1 3 142.246 0.818 40 0 ACABHO C[N@@H+]1CC[C@]2(N)C[C@@H]2C1 257985005 573265883 /nfs/dbraw/zinc/26/58/83/573265883.db2.gz KCABONSQESUCGT-RQJHMYQMSA-N 1 3 126.203 0.039 40 0 ACABHO C[N@H+]1CC[C@]2(N)C[C@@H]2C1 257985005 573265890 /nfs/dbraw/zinc/26/58/90/573265890.db2.gz KCABONSQESUCGT-RQJHMYQMSA-N 1 3 126.203 0.039 40 0 ACABHO C[N@H+]1CC[C@@]2(N)C[C@H]2C1 257984999 573269652 /nfs/dbraw/zinc/26/96/52/573269652.db2.gz KCABONSQESUCGT-NKWVEPMBSA-N 1 3 126.203 0.039 40 0 ACABHO C[N@@H+]1CC[C@@]2(N)C[C@H]2C1 257984999 573269645 /nfs/dbraw/zinc/26/96/45/573269645.db2.gz KCABONSQESUCGT-NKWVEPMBSA-N 1 3 126.203 0.039 40 0 ACABHO CCC[C@H]1CCNC[C@H]1[NH3+] 213612244 582525658 /nfs/dbraw/zinc/52/56/58/582525658.db2.gz UHZILVTUWDMWDC-JGVFFNPUSA-N 1 3 142.246 0.723 40 0 ACABHO CCC[C@H]1CCNC[C@@H]1[NH3+] 213612136 582525688 /nfs/dbraw/zinc/52/56/88/582525688.db2.gz UHZILVTUWDMWDC-YUMQZZPRSA-N 1 3 142.246 0.723 40 0 ACABHO CCC[C@@H]1CCNC[C@H]1[NH3+] 213612188 582526137 /nfs/dbraw/zinc/52/61/37/582526137.db2.gz UHZILVTUWDMWDC-HTQZYQBOSA-N 1 3 142.246 0.723 40 0 ACABHO CC1(C)[C@@H]([NH3+])CC[C@H]1N 203810816 491040358 /nfs/dbraw/zinc/04/03/58/491040358.db2.gz LMWUVNSDFYGNLV-OLQVQODUSA-N 1 3 128.219 0.461 40 0 ACABHO CC1(C)[C@@H](N)CC[C@H]1[NH3+] 203810816 491040359 /nfs/dbraw/zinc/04/03/59/491040359.db2.gz LMWUVNSDFYGNLV-OLQVQODUSA-N 1 3 128.219 0.461 40 0 ACABHO CC1(C)[C@@H](N)CC[C@@H]1[NH3+] 203810826 491040386 /nfs/dbraw/zinc/04/03/86/491040386.db2.gz LMWUVNSDFYGNLV-WDSKDSINSA-N 1 3 128.219 0.461 40 0 ACABHO CCCCNC1=[NH+]C(C)(C)NC(=N)N1 17040303 343045486 /nfs/dbraw/zinc/04/54/86/343045486.db2.gz KVFAJGUWZRMFKK-UHFFFAOYSA-N 1 3 197.286 0.386 40 0 ACABHO CN(C)CCSCC[NH3+] 19519805 343057653 /nfs/dbraw/zinc/05/76/53/343057653.db2.gz COVKGAUNXRWCGD-UHFFFAOYSA-N 1 3 148.275 0.240 40 0 ACABHO CCCN1CCC[C@H]1C[NH3+] 19843293 343061796 /nfs/dbraw/zinc/06/17/96/343061796.db2.gz TZFATUOLQKYADA-QMMMGPOBSA-N 1 3 142.246 0.820 40 0 in-vitro ACABHO CC(C)[C@H]([NH3+])CN1CCCN(C)CC1 20217789 343069436 /nfs/dbraw/zinc/06/94/36/343069436.db2.gz RNDYMWQFVCEJOM-LLVKDONJSA-N 1 3 199.342 0.607 40 0 ACABHO CC(C)[C@@H]([NH3+])CN1CCCN(C)CC1 20217788 343069561 /nfs/dbraw/zinc/06/95/61/343069561.db2.gz RNDYMWQFVCEJOM-NSHDSACASA-N 1 3 199.342 0.607 40 0 ACABHO CC1(C)C[NH2+]CC[C@@H]1N 38391214 343188360 /nfs/dbraw/zinc/18/83/60/343188360.db2.gz HDHZKCZZHXUICO-LURJTMIESA-N 1 3 128.219 0.333 40 0 ACABHO CC1(C)CNCC[C@@H]1[NH3+] 38391214 343188361 /nfs/dbraw/zinc/18/83/61/343188361.db2.gz HDHZKCZZHXUICO-LURJTMIESA-N 1 3 128.219 0.333 40 0 ACABHO C[C@]1(N)CCC[C@H]1[NH3+] 39406866 343211839 /nfs/dbraw/zinc/21/18/39/343211839.db2.gz LZCZJOQIFNWYCU-RITPCOANSA-N 1 3 114.192 0.215 40 0 ACABHO CC(C)N1C[C@@H]2C[C@H](C1)C2[NH3+] 47845160 343273136 /nfs/dbraw/zinc/27/31/36/343273136.db2.gz OGAACZCNAIYNIN-JVHMLUBASA-N 1 3 154.257 0.674 40 0 ACABHO CN1C[C@@H]2CCC[C@H](C1)C2[NH3+] 47845175 343273163 /nfs/dbraw/zinc/27/31/63/343273163.db2.gz KHQIMHCQMINGFA-JVHMLUBASA-N 1 3 154.257 0.675 40 0 ACABHO C[C@]1(CN)CCC[NH2+]C1 62862291 343383733 /nfs/dbraw/zinc/38/37/33/343383733.db2.gz IUYVVNRCBWSOPL-SSDOTTSWSA-N 1 3 128.219 0.335 40 0 ACABHO C[C@]1(C[NH3+])CCCNC1 62862291 343383734 /nfs/dbraw/zinc/38/37/34/343383734.db2.gz IUYVVNRCBWSOPL-SSDOTTSWSA-N 1 3 128.219 0.335 40 0 ACABHO CN1CCC[C@H](OCC[NH3+])C1 79390735 343587508 /nfs/dbraw/zinc/58/75/08/343587508.db2.gz GABZQTXLQXFEEZ-QMMMGPOBSA-N 1 3 158.245 0.056 40 0 ACABHO CN1CC[C@@H](N(CC[NH3+])C2CC2)C1 79406331 343587550 /nfs/dbraw/zinc/58/75/50/343587550.db2.gz NZVDEINLXDVJJE-SNVBAGLBSA-N 1 3 183.299 0.114 40 0 ACABHO CN(C)C[C@H]1CCC[N@H+](CCO)C1 79418459 343588630 /nfs/dbraw/zinc/58/86/30/343588630.db2.gz OPUYKWNLRKXXEF-SNVBAGLBSA-N 1 3 186.299 0.252 40 0 ACABHO C[C@@H]1[C@H]2C[NH2+]C[C@H](C2)CN1C 95093779 343680896 /nfs/dbraw/zinc/68/08/96/343680896.db2.gz ZOZTXSUKLSCEGM-HRDYMLBCSA-N 1 3 154.257 0.546 40 0 ACABHO C[C@@H]1[C@H]2CNC[C@H](C2)C[N@@H+]1C 95093779 343680897 /nfs/dbraw/zinc/68/08/97/343680897.db2.gz ZOZTXSUKLSCEGM-HRDYMLBCSA-N 1 3 154.257 0.546 40 0 ACABHO C[C@@H]1[C@H]2CNC[C@H](C2)C[N@H+]1C 95093779 343680898 /nfs/dbraw/zinc/68/08/98/343680898.db2.gz ZOZTXSUKLSCEGM-HRDYMLBCSA-N 1 3 154.257 0.546 40 0 ACABHO C[N@@H+]1CCC[C@H](n2cc(CN)nn2)C1 95096497 343681999 /nfs/dbraw/zinc/68/19/99/343681999.db2.gz OKSNSXDUJCSEMZ-VIFPVBQESA-N 1 3 195.270 0.004 40 0 ACABHO C[N@H+]1CCC[C@H](n2cc(CN)nn2)C1 95096497 343682001 /nfs/dbraw/zinc/68/20/01/343682001.db2.gz OKSNSXDUJCSEMZ-VIFPVBQESA-N 1 3 195.270 0.004 40 0 ACABHO C1CC(N2CC[C@H]3C[NH2+]C[C@H]32)C1 96054124 166083424 /nfs/dbraw/zinc/08/34/24/166083424.db2.gz KKHVVEIYDQCQGK-WCBMZHEXSA-N 1 3 166.268 0.833 40 0 ACABHO C1CC([NH2+]CC2CC2)CCN1 38040476 166084225 /nfs/dbraw/zinc/08/42/25/166084225.db2.gz UHFWRQJTYQNSLQ-UHFFFAOYSA-N 1 3 154.257 0.738 40 0 ACABHO C1CC2(CCN1)CC[NH2+]2 91690550 166084867 /nfs/dbraw/zinc/08/48/67/166084867.db2.gz NHJZLTUVYSLGRQ-UHFFFAOYSA-N 1 3 126.203 0.102 40 0 ACABHO C1CC[N@@H+]2CCCNC[C@H]2C1 21378605 166091174 /nfs/dbraw/zinc/09/11/74/166091174.db2.gz BCCYMYGTHPEHED-SECBINFHSA-N 1 3 154.257 0.834 40 0 ACABHO C1CC[N@H+]2CCCNC[C@H]2C1 21378605 166091175 /nfs/dbraw/zinc/09/11/75/166091175.db2.gz BCCYMYGTHPEHED-SECBINFHSA-N 1 3 154.257 0.834 40 0 ACABHO C1CC[N@@H+]2CCCNC[C@@H]2C1 21378602 166092718 /nfs/dbraw/zinc/09/27/18/166092718.db2.gz BCCYMYGTHPEHED-VIFPVBQESA-N 1 3 154.257 0.834 40 0 ACABHO C1CC[N@H+]2CCCNC[C@@H]2C1 21378602 166092721 /nfs/dbraw/zinc/09/27/21/166092721.db2.gz BCCYMYGTHPEHED-VIFPVBQESA-N 1 3 154.257 0.834 40 0 ACABHO C1CN([C@@H]2CCN(C3CC3)C2)CC[NH2+]1 44678639 166096044 /nfs/dbraw/zinc/09/60/44/166096044.db2.gz AYIXDYPZKGHWCD-LLVKDONJSA-N 1 3 195.310 0.128 40 0 ACABHO C1CN([C@H]2CCN(C3CC3)C2)CC[NH2+]1 44678638 166096071 /nfs/dbraw/zinc/09/60/71/166096071.db2.gz AYIXDYPZKGHWCD-NSHDSACASA-N 1 3 195.310 0.128 40 0 ACABHO C1CN[C@@H]2CCC[C@H]2[NH2+]C1 24513126 166097596 /nfs/dbraw/zinc/09/75/96/166097596.db2.gz ZEYLCXHQMKGZCD-HTQZYQBOSA-N 1 3 140.230 0.490 40 0 ACABHO C1CN[C@H]2CCC[C@H]2[NH2+]C1 24513120 166098073 /nfs/dbraw/zinc/09/80/73/166098073.db2.gz ZEYLCXHQMKGZCD-OCAPTIKFSA-N 1 3 140.230 0.490 40 0 ACABHO C1CN[C@@H]2CCC[C@@H]2[NH2+]C1 24513120 166098076 /nfs/dbraw/zinc/09/80/76/166098076.db2.gz ZEYLCXHQMKGZCD-OCAPTIKFSA-N 1 3 140.230 0.490 40 0 ACABHO C1CN[C@H]2CCC[C@@H]2[NH2+]C1 24513123 166098249 /nfs/dbraw/zinc/09/82/49/166098249.db2.gz ZEYLCXHQMKGZCD-YUMQZZPRSA-N 1 3 140.230 0.490 40 0 ACABHO C1C[NH2+]C[C@H](CNC2CC2)C1 40408264 166098396 /nfs/dbraw/zinc/09/83/96/166098396.db2.gz TVLZOECPCUNVHA-MRVPVSSYSA-N 1 3 154.257 0.738 40 0 ACABHO C1CNC[C@H](C[NH2+]C2CC2)C1 40408264 166098399 /nfs/dbraw/zinc/09/83/99/166098399.db2.gz TVLZOECPCUNVHA-MRVPVSSYSA-N 1 3 154.257 0.738 40 0 ACABHO C1C[C@@H](CNC2CC2)C[NH2+]1 26898262 166103923 /nfs/dbraw/zinc/10/39/23/166103923.db2.gz ODXGUKYYNHKQBC-SSDOTTSWSA-N 1 3 140.230 0.348 40 0 ACABHO C1C[C@H]2C[N@@H+](C3CCOCC3)[C@H]2CN1 96056677 166105734 /nfs/dbraw/zinc/10/57/34/166105734.db2.gz CKDBJBVTOZUFME-ONGXEEELSA-N 1 3 196.294 0.459 40 0 ACABHO C1C[C@H]2C[N@H+](C3CCOCC3)[C@H]2CN1 96056677 166105737 /nfs/dbraw/zinc/10/57/37/166105737.db2.gz CKDBJBVTOZUFME-ONGXEEELSA-N 1 3 196.294 0.459 40 0 ACABHO C1C[C@H](CNC2CC2)C[NH2+]1 26898265 166107638 /nfs/dbraw/zinc/10/76/38/166107638.db2.gz ODXGUKYYNHKQBC-ZETCQYMHSA-N 1 3 140.230 0.348 40 0 ACABHO C=C[Si](C)(N(C)C)[NH+](C)C 195765735 166222082 /nfs/dbraw/zinc/22/20/82/166222082.db2.gz FIRXZHKWFHIBOF-UHFFFAOYSA-N 1 3 158.321 0.907 40 0 ACABHO CC(C)(C)[NH2+][C@H]1CCNC1 75528943 166364960 /nfs/dbraw/zinc/36/49/60/166364960.db2.gz JCTWRKDNKHCDSI-ZETCQYMHSA-N 1 3 142.246 0.736 40 0 ACABHO CC(C)(C)[NH2+][C@@H]1CCNC1 75528940 166365823 /nfs/dbraw/zinc/36/58/23/166365823.db2.gz JCTWRKDNKHCDSI-SSDOTTSWSA-N 1 3 142.246 0.736 40 0 ACABHO CC(C)[NH+]1CCC2(CC1)CNCCO2 96526549 166519344 /nfs/dbraw/zinc/51/93/44/166519344.db2.gz MQSXIMYPMKQNDJ-UHFFFAOYSA-N 1 3 198.310 0.849 40 0 ACABHO CCCCN1CCN(C[C@H](C)[NH3+])CC1 96523931 166890303 /nfs/dbraw/zinc/89/03/03/166890303.db2.gz GXONJZCVADESOI-NSHDSACASA-N 1 3 199.342 0.751 40 0 ACABHO CCC[C@@H](N)C[N@@H+]1CCC[C@H]1CO 242522405 167043287 /nfs/dbraw/zinc/04/32/87/167043287.db2.gz IQUUVHNPUODLLD-ZJUUUORDSA-N 1 3 186.299 0.571 40 0 ACABHO CCC[C@@H](N)C[N@H+]1CCC[C@H]1CO 242522405 167043290 /nfs/dbraw/zinc/04/32/90/167043290.db2.gz IQUUVHNPUODLLD-ZJUUUORDSA-N 1 3 186.299 0.571 40 0 ACABHO CCC[C@@H]([NH3+])CN1CCCN(C)CC1 36873599 167043608 /nfs/dbraw/zinc/04/36/08/167043608.db2.gz KSDCXOJWZADPIX-LLVKDONJSA-N 1 3 199.342 0.751 40 0 ACABHO CCC[C@@H](N)C[N@@H+]1CCC[C@@H]1CO 96523466 167044177 /nfs/dbraw/zinc/04/41/77/167044177.db2.gz IQUUVHNPUODLLD-NXEZZACHSA-N 1 3 186.299 0.571 40 0 ACABHO CCC[C@@H](N)C[N@H+]1CCC[C@@H]1CO 96523466 167044180 /nfs/dbraw/zinc/04/41/80/167044180.db2.gz IQUUVHNPUODLLD-NXEZZACHSA-N 1 3 186.299 0.571 40 0 ACABHO CCC[C@H](N)C[N@@H+]1CCC[C@@H]1CO 96523465 167080874 /nfs/dbraw/zinc/08/08/74/167080874.db2.gz IQUUVHNPUODLLD-VHSXEESVSA-N 1 3 186.299 0.571 40 0 ACABHO CCC[C@H](N)C[N@H+]1CCC[C@@H]1CO 96523465 167080877 /nfs/dbraw/zinc/08/08/77/167080877.db2.gz IQUUVHNPUODLLD-VHSXEESVSA-N 1 3 186.299 0.571 40 0 ACABHO CCC[C@H]([NH3+])CN1CCCN(C)CC1 36873598 167081342 /nfs/dbraw/zinc/08/13/42/167081342.db2.gz KSDCXOJWZADPIX-NSHDSACASA-N 1 3 199.342 0.751 40 0 ACABHO CCC[C@H](N)C[N@@H+]1CCC[C@H]1CO 242522404 167083869 /nfs/dbraw/zinc/08/38/69/167083869.db2.gz IQUUVHNPUODLLD-UWVGGRQHSA-N 1 3 186.299 0.571 40 0 ACABHO CCC[C@H](N)C[N@H+]1CCC[C@H]1CO 242522404 167083870 /nfs/dbraw/zinc/08/38/70/167083870.db2.gz IQUUVHNPUODLLD-UWVGGRQHSA-N 1 3 186.299 0.571 40 0 ACABHO CCN(CC)CC[NH2+][C@@H]1CCC[C@@H]1N 218872886 167165009 /nfs/dbraw/zinc/16/50/09/167165009.db2.gz RDTPHUODLJPWJK-WDEREUQCSA-N 1 3 199.342 0.798 40 0 ACABHO CCN(CC)CC[NH2+][C@H]1CCC[C@H]1N 218873082 167167167 /nfs/dbraw/zinc/16/71/67/167167167.db2.gz RDTPHUODLJPWJK-MNOVXSKESA-N 1 3 199.342 0.798 40 0 ACABHO CCN(CC)CC[NH2+][C@H]1CCC[C@@H]1N 218872958 167167658 /nfs/dbraw/zinc/16/76/58/167167658.db2.gz RDTPHUODLJPWJK-QWRGUYRKSA-N 1 3 199.342 0.798 40 0 ACABHO CCN(CC)CC[NH2+][C@@H]1CCC[C@H]1N 218873024 167167956 /nfs/dbraw/zinc/16/79/56/167167956.db2.gz RDTPHUODLJPWJK-GHMZBOCLSA-N 1 3 199.342 0.798 40 0 ACABHO CCN(CC)C[C@]1(O)CCC[NH2+]C1 43214548 167170673 /nfs/dbraw/zinc/17/06/73/167170673.db2.gz DYPYOAUKKADYTP-JTQLQIEISA-N 1 3 186.299 0.443 40 0 ACABHO CCN(CC)C[C@@]1(O)CCC[NH2+]C1 43214549 167171232 /nfs/dbraw/zinc/17/12/32/167171232.db2.gz DYPYOAUKKADYTP-SNVBAGLBSA-N 1 3 186.299 0.443 40 0 ACABHO CCN(CC[NH3+])[C@H]1CCCN(C)C1 79406195 167182672 /nfs/dbraw/zinc/18/26/72/167182672.db2.gz FQBRIAFBDKOTLB-JTQLQIEISA-N 1 3 185.315 0.361 40 0 ACABHO CC[N@H+](CCN)C1CCN(C)CC1 79406199 167183025 /nfs/dbraw/zinc/18/30/25/167183025.db2.gz OPPYLZREKOPIEO-UHFFFAOYSA-N 1 3 185.315 0.361 40 0 ACABHO CC[N@@H+](CCN)C1CCN(C)CC1 79406199 167183029 /nfs/dbraw/zinc/18/30/29/167183029.db2.gz OPPYLZREKOPIEO-UHFFFAOYSA-N 1 3 185.315 0.361 40 0 ACABHO CCN(CC[NH3+])[C@@H]1CCCN(C)C1 79406189 167184154 /nfs/dbraw/zinc/18/41/54/167184154.db2.gz FQBRIAFBDKOTLB-SNVBAGLBSA-N 1 3 185.315 0.361 40 0 ACABHO CCN(CCO)C[C@@H]1CC[N@H+](C)C1 79405931 167184521 /nfs/dbraw/zinc/18/45/21/167184521.db2.gz XLMFTXRLUWMIFP-SNVBAGLBSA-N 1 3 186.299 0.252 40 0 ACABHO CCN(CCO)C[C@@H]1CC[N@@H+](C)C1 79405931 167184524 /nfs/dbraw/zinc/18/45/24/167184524.db2.gz XLMFTXRLUWMIFP-SNVBAGLBSA-N 1 3 186.299 0.252 40 0 ACABHO CCN(CCO)C[C@H]1CC[N@H+](C)C1 79405936 167185029 /nfs/dbraw/zinc/18/50/29/167185029.db2.gz XLMFTXRLUWMIFP-JTQLQIEISA-N 1 3 186.299 0.252 40 0 ACABHO CCN(CCO)C[C@H]1CC[N@@H+](C)C1 79405936 167185030 /nfs/dbraw/zinc/18/50/30/167185030.db2.gz XLMFTXRLUWMIFP-JTQLQIEISA-N 1 3 186.299 0.252 40 0 ACABHO CCN1CCC[C@@H](N2CC[NH2+]CC2)C1 42321089 167201202 /nfs/dbraw/zinc/20/12/02/167201202.db2.gz OIZUCUKISMTSLS-LLVKDONJSA-N 1 3 197.326 0.376 40 0 ACABHO CC[NH+]1CCC2(CC1)CNCCO2 28521483 167202927 /nfs/dbraw/zinc/20/29/27/167202927.db2.gz CIUZTCQBNBKRID-UHFFFAOYSA-N 1 3 184.283 0.461 40 0 ACABHO CCN1CCC[C@@H]1C[NH2+]CCN 96528835 167205958 /nfs/dbraw/zinc/20/59/58/167205958.db2.gz HJGILWFWEHEGJZ-SECBINFHSA-N 1 3 171.288 0.019 40 0 ACABHO CCN1CCC[C@H](N2CC[NH2+]CC2)C1 42321085 167209620 /nfs/dbraw/zinc/20/96/20/167209620.db2.gz OIZUCUKISMTSLS-NSHDSACASA-N 1 3 197.326 0.376 40 0 ACABHO CCN1CCC[C@H]1C[NH2+]CCN 96528836 167210417 /nfs/dbraw/zinc/21/04/17/167210417.db2.gz HJGILWFWEHEGJZ-VIFPVBQESA-N 1 3 171.288 0.019 40 0 ACABHO CCN1CCN(CC[C@H](C)[NH3+])CC1 20429193 167213309 /nfs/dbraw/zinc/21/33/09/167213309.db2.gz OHDAJXSUGHSZGO-JTQLQIEISA-N 1 3 185.315 0.361 40 0 ACABHO CCN1CCN(CC[C@@H](C)[NH3+])CC1 20429192 167213437 /nfs/dbraw/zinc/21/34/37/167213437.db2.gz OHDAJXSUGHSZGO-SNVBAGLBSA-N 1 3 185.315 0.361 40 0 ACABHO CCN1CCOC2(CC[NH2+]CC2)C1 96531548 167217576 /nfs/dbraw/zinc/21/75/76/167217576.db2.gz AVPOEDHSFFVZHM-UHFFFAOYSA-N 1 3 184.283 0.461 40 0 ACABHO CCN1C[C@@H]2CC[C@H](C1)C2[NH3+] 32629110 167226500 /nfs/dbraw/zinc/22/65/00/167226500.db2.gz AWISUXVXHHYBER-JVHMLUBASA-N 1 3 154.257 0.675 40 0 ACABHO CCN1C[C@H]2C[NH2+]C[C@@H]2C1 18425528 167227121 /nfs/dbraw/zinc/22/71/21/167227121.db2.gz LEGNYJMRADOJNA-HTQZYQBOSA-N 1 3 140.230 0.158 40 0 in-vitro ACABHO CCN1C[C@@H]2C[NH2+]C[C@@H]2C1 18425527 167228285 /nfs/dbraw/zinc/22/82/85/167228285.db2.gz LEGNYJMRADOJNA-OCAPTIKFSA-N 1 3 140.230 0.158 40 0 in-vitro ACABHO CC[N@@H+]1C[C@@H]2C[C@H](C1)C2N 47845154 167229075 /nfs/dbraw/zinc/22/90/75/167229075.db2.gz XXPXFCKDCSUTOC-DHBOJHSNSA-N 1 3 140.230 0.285 40 0 ACABHO CC[N@H+]1C[C@@H]2C[C@H](C1)C2N 47845154 167229078 /nfs/dbraw/zinc/22/90/78/167229078.db2.gz XXPXFCKDCSUTOC-DHBOJHSNSA-N 1 3 140.230 0.285 40 0 ACABHO CCN1C[C@@H]2C[C@H](C1)C2[NH3+] 47845154 167229080 /nfs/dbraw/zinc/22/90/80/167229080.db2.gz XXPXFCKDCSUTOC-DHBOJHSNSA-N 1 3 140.230 0.285 40 0 ACABHO CCN1C[C@@H]2C[NH2+]C[C@H]2C1 18425529 167229200 /nfs/dbraw/zinc/22/92/00/167229200.db2.gz LEGNYJMRADOJNA-YUMQZZPRSA-N 1 3 140.230 0.158 40 0 in-vitro ACABHO CCNC[C@@H]([NH3+])CC 40409332 167269583 /nfs/dbraw/zinc/26/95/83/167269583.db2.gz LNSQCMZLXWAQBY-LURJTMIESA-N 1 3 116.208 0.333 40 0 ACABHO CCNC[C@@H]([NH3+])CC(C)C 40409240 167270335 /nfs/dbraw/zinc/27/03/35/167270335.db2.gz STHNCRSNHHDYTL-QMMMGPOBSA-N 1 3 144.262 0.969 40 0 ACABHO CCNC[C@H]([NH3+])CC 40409336 167270912 /nfs/dbraw/zinc/27/09/12/167270912.db2.gz LNSQCMZLXWAQBY-ZCFIWIBFSA-N 1 3 116.208 0.333 40 0 ACABHO CCNC[C@@H]1CC[NH2+]C1 26898337 167271867 /nfs/dbraw/zinc/27/18/67/167271867.db2.gz BUQMHUKZYMREQT-ZETCQYMHSA-N 1 3 128.219 0.205 40 0 ACABHO CCNC[C@H]([NH3+])CC(C)C 40409236 167272640 /nfs/dbraw/zinc/27/26/40/167272640.db2.gz STHNCRSNHHDYTL-MRVPVSSYSA-N 1 3 144.262 0.969 40 0 ACABHO CCNC[C@H]1CC[NH2+]C1 26898340 167273679 /nfs/dbraw/zinc/27/36/79/167273679.db2.gz BUQMHUKZYMREQT-SSDOTTSWSA-N 1 3 128.219 0.205 40 0 ACABHO CCNc1cc(NCC[NH3+])nc(C)n1 217507001 167307225 /nfs/dbraw/zinc/30/72/25/167307225.db2.gz PJBOEURFNSSBFD-UHFFFAOYSA-N 1 3 195.270 0.587 40 0 ACABHO CC[C@@H]1C[NH2+][C@@H](CCN)C1 225751545 167563416 /nfs/dbraw/zinc/56/34/16/167563416.db2.gz XSNSDFMWDHFAQK-YUMQZZPRSA-N 1 3 142.246 0.723 40 0 ACABHO C[NH2+]CC[C@H]1CCCN1C 104708940 168000250 /nfs/dbraw/zinc/00/02/50/168000250.db2.gz FGVPCGSDRQMLTB-MRVPVSSYSA-N 1 3 142.246 0.690 40 0 ACABHO C[NH2+]CC[C@@H]1CCCN1C 104708936 168000813 /nfs/dbraw/zinc/00/08/13/168000813.db2.gz FGVPCGSDRQMLTB-QMMMGPOBSA-N 1 3 142.246 0.690 40 0 ACABHO CNC[C@@H](O)C[NH+]1CCCCC1 19685146 168005765 /nfs/dbraw/zinc/00/57/65/168005765.db2.gz OJNOZELSVWQJPZ-SECBINFHSA-N 1 3 172.272 0.053 40 0 ACABHO CNC[C@@H]1CCCC[C@H]1[NH2+]C 1866049 168007639 /nfs/dbraw/zinc/00/76/39/168007639.db2.gz RUPZQOPHIWXFMJ-DTWKUNHWSA-N 1 3 156.273 0.984 40 0 ACABHO CNC[C@@H]1CCCC[C@@H]1[NH2+]C 1866052 168007751 /nfs/dbraw/zinc/00/77/51/168007751.db2.gz RUPZQOPHIWXFMJ-IUCAKERBSA-N 1 3 156.273 0.984 40 0 ACABHO C[NH2+]C[C@@H]1C[C@H]1CN1CCN(C)CC1 96509359 168008620 /nfs/dbraw/zinc/00/86/20/168008620.db2.gz SQNOFUMTMRCGDY-QWRGUYRKSA-N 1 3 197.326 0.089 40 0 ACABHO C[NH2+]C[C@@H]1C[C@@H]1CN1CCN(C)CC1 96509357 168009839 /nfs/dbraw/zinc/00/98/39/168009839.db2.gz SQNOFUMTMRCGDY-WDEREUQCSA-N 1 3 197.326 0.089 40 0 ACABHO CNC[C@H](O)C[NH+]1CCCCC1 19685147 168011663 /nfs/dbraw/zinc/01/16/63/168011663.db2.gz OJNOZELSVWQJPZ-VIFPVBQESA-N 1 3 172.272 0.053 40 0 ACABHO CNC[C@H]1CCCC[C@H]1[NH2+]C 1866047 168012841 /nfs/dbraw/zinc/01/28/41/168012841.db2.gz RUPZQOPHIWXFMJ-RKDXNWHRSA-N 1 3 156.273 0.984 40 0 ACABHO CNC[C@H]1CCCC[C@@H]1[NH2+]C 1866050 168012927 /nfs/dbraw/zinc/01/29/27/168012927.db2.gz RUPZQOPHIWXFMJ-BDAKNGLRSA-N 1 3 156.273 0.984 40 0 ACABHO C[NH2+]C[C@H]1C[C@H]1CN1CCN(C)CC1 96509360 168013693 /nfs/dbraw/zinc/01/36/93/168013693.db2.gz SQNOFUMTMRCGDY-MNOVXSKESA-N 1 3 197.326 0.089 40 0 ACABHO C[NH2+]C[C@H]1C[C@@H]1CN1CCN(C)CC1 96509358 168014565 /nfs/dbraw/zinc/01/45/65/168014565.db2.gz SQNOFUMTMRCGDY-GHMZBOCLSA-N 1 3 197.326 0.089 40 0 ACABHO C[NH2+][C@@H](c1ccccc1)[C@H](CN)CO 72210318 168038753 /nfs/dbraw/zinc/03/87/53/168038753.db2.gz IHYRDKCOYPTZIN-MNOVXSKESA-N 1 3 194.278 0.514 40 0 ACABHO C[NH2+][C@@H](c1ccccc1)[C@@H](CN)CO 72210316 168039217 /nfs/dbraw/zinc/03/92/17/168039217.db2.gz IHYRDKCOYPTZIN-QWRGUYRKSA-N 1 3 194.278 0.514 40 0 ACABHO CN[C@@H]1CCC[C@H]1[NH3+] 104594569 168041117 /nfs/dbraw/zinc/04/11/17/168041117.db2.gz NVCOVOPUIYCNSW-PHDIDXHHSA-N 1 3 114.192 0.086 40 0 ACABHO CN[C@@H]1CCC[C@@H]1[NH3+] 104594562 168041455 /nfs/dbraw/zinc/04/14/55/168041455.db2.gz NVCOVOPUIYCNSW-NTSWFWBYSA-N 1 3 114.192 0.086 40 0 ACABHO CN[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O 257316057 168042992 /nfs/dbraw/zinc/04/29/92/168042992.db2.gz VDYDQHAIBZZZET-OPRDCNLKSA-N 1 3 184.283 0.194 40 0 ACABHO C[NH2+][C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257316057 168042993 /nfs/dbraw/zinc/04/29/93/168042993.db2.gz VDYDQHAIBZZZET-OPRDCNLKSA-N 1 3 184.283 0.194 40 0 ACABHO C[NH2+][C@H](c1ccccc1)[C@@H](CN)CO 72210317 168055533 /nfs/dbraw/zinc/05/55/33/168055533.db2.gz IHYRDKCOYPTZIN-WDEREUQCSA-N 1 3 194.278 0.514 40 0 ACABHO C[NH2+][C@H](c1ccccc1)[C@H](CN)CO 72210319 168056004 /nfs/dbraw/zinc/05/60/04/168056004.db2.gz IHYRDKCOYPTZIN-GHMZBOCLSA-N 1 3 194.278 0.514 40 0 ACABHO CN[C@H]1CCC[C@@H]1[NH3+] 104594567 168056938 /nfs/dbraw/zinc/05/69/38/168056938.db2.gz NVCOVOPUIYCNSW-WDSKDSINSA-N 1 3 114.192 0.086 40 0 ACABHO CN[C@H]1CCC[C@H]1[NH3+] 104594573 168057109 /nfs/dbraw/zinc/05/71/09/168057109.db2.gz NVCOVOPUIYCNSW-RITPCOANSA-N 1 3 114.192 0.086 40 0 ACABHO COCCN1CC[C@@H]2C[NH2+]CC[C@@H]21 96249193 168163463 /nfs/dbraw/zinc/16/34/63/168163463.db2.gz OFMIQJWHDFONQZ-ZJUUUORDSA-N 1 3 184.283 0.317 40 0 ACABHO COCC[N@@H+]1CC[C@@H]2CNCC[C@@H]21 96249193 168163464 /nfs/dbraw/zinc/16/34/64/168163464.db2.gz OFMIQJWHDFONQZ-ZJUUUORDSA-N 1 3 184.283 0.317 40 0 ACABHO COCC[N@H+]1CC[C@@H]2CNCC[C@@H]21 96249193 168163465 /nfs/dbraw/zinc/16/34/65/168163465.db2.gz OFMIQJWHDFONQZ-ZJUUUORDSA-N 1 3 184.283 0.317 40 0 ACABHO COCCN1C[C@@H]2CCC[C@H](C1)C2[NH3+] 62710537 168163774 /nfs/dbraw/zinc/16/37/74/168163774.db2.gz KCWPLGLFXVOAIY-ZACCUICWSA-N 1 3 198.310 0.692 40 0 ACABHO COCCN1CC[C@H]2C[NH2+]CC[C@@H]21 96249192 168163934 /nfs/dbraw/zinc/16/39/34/168163934.db2.gz OFMIQJWHDFONQZ-UWVGGRQHSA-N 1 3 184.283 0.317 40 0 ACABHO COCC[N@@H+]1CC[C@H]2CNCC[C@@H]21 96249192 168163935 /nfs/dbraw/zinc/16/39/35/168163935.db2.gz OFMIQJWHDFONQZ-UWVGGRQHSA-N 1 3 184.283 0.317 40 0 ACABHO COCC[N@H+]1CC[C@H]2CNCC[C@@H]21 96249192 168163938 /nfs/dbraw/zinc/16/39/38/168163938.db2.gz OFMIQJWHDFONQZ-UWVGGRQHSA-N 1 3 184.283 0.317 40 0 ACABHO COCCN1CC[C@@H]2C[NH2+]CC[C@H]21 247849715 168164051 /nfs/dbraw/zinc/16/40/51/168164051.db2.gz OFMIQJWHDFONQZ-NXEZZACHSA-N 1 3 184.283 0.317 40 0 ACABHO COCC[N@@H+]1CC[C@@H]2CNCC[C@H]21 247849715 168164053 /nfs/dbraw/zinc/16/40/53/168164053.db2.gz OFMIQJWHDFONQZ-NXEZZACHSA-N 1 3 184.283 0.317 40 0 ACABHO COCC[N@H+]1CC[C@@H]2CNCC[C@H]21 247849715 168164056 /nfs/dbraw/zinc/16/40/56/168164056.db2.gz OFMIQJWHDFONQZ-NXEZZACHSA-N 1 3 184.283 0.317 40 0 ACABHO COCCN1CC[C@H]2C[NH2+]CC[C@H]21 247849718 168165031 /nfs/dbraw/zinc/16/50/31/168165031.db2.gz OFMIQJWHDFONQZ-VHSXEESVSA-N 1 3 184.283 0.317 40 0 ACABHO COCC[N@@H+]1CC[C@H]2CNCC[C@H]21 247849718 168165032 /nfs/dbraw/zinc/16/50/32/168165032.db2.gz OFMIQJWHDFONQZ-VHSXEESVSA-N 1 3 184.283 0.317 40 0 ACABHO COCC[N@H+]1CC[C@H]2CNCC[C@H]21 247849718 168165033 /nfs/dbraw/zinc/16/50/33/168165033.db2.gz OFMIQJWHDFONQZ-VHSXEESVSA-N 1 3 184.283 0.317 40 0 ACABHO COC[C@@H](C)NCCC[NH+](C)C 53172306 168181241 /nfs/dbraw/zinc/18/12/41/168181241.db2.gz YGDCATHZNJLNDM-SECBINFHSA-N 1 3 174.288 0.563 40 0 ACABHO COC[C@H](C)NCCC[NH+](C)C 53172304 168189529 /nfs/dbraw/zinc/18/95/29/168189529.db2.gz YGDCATHZNJLNDM-VIFPVBQESA-N 1 3 174.288 0.563 40 0 ACABHO COc1c(N)cc(C[NH3+])cc1CN 149556980 168224904 /nfs/dbraw/zinc/22/49/04/168224904.db2.gz NXPSSGDUHDPGHB-UHFFFAOYSA-N 1 3 181.239 0.195 40 0 ACABHO COc1ccc(C[NH3+])cc1CN 44250213 168251340 /nfs/dbraw/zinc/25/13/40/168251340.db2.gz OZDGNOOSVRIPAK-UHFFFAOYSA-N 1 3 166.224 0.613 40 0 ACABHO C[C@@H](N)CC(C)(C)[NH3+] 2044917 168360386 /nfs/dbraw/zinc/36/03/86/168360386.db2.gz PCXAQLMRLMZKRL-RXMQYKEDSA-N 1 3 116.208 0.461 40 0 ACABHO C[C@@H](N)CN1C=[NH+][C@H](C)C1 1574069 168362962 /nfs/dbraw/zinc/36/29/62/168362962.db2.gz LJKJCHLUBRRQCM-RNFRBKRXSA-N 1 3 141.218 0.066 40 0 ACABHO C[C@@H]1CC[C@@H](CCN)[NH2+]1 225751427 168437177 /nfs/dbraw/zinc/43/71/77/168437177.db2.gz HIFRDPONQUIBSC-RQJHMYQMSA-N 1 3 128.219 0.476 40 0 ACABHO Cn1ncc(C[NH3+])c1CN1CCCC1 82637358 169064105 /nfs/dbraw/zinc/06/41/05/169064105.db2.gz PSLBEEYWNBJWGY-UHFFFAOYSA-N 1 3 194.282 0.475 40 0 ACABHO NC(=[NH2+])CCN1CCCC1 19425239 169136193 /nfs/dbraw/zinc/13/61/93/169136193.db2.gz WPAUVAAMLBOQQP-UHFFFAOYSA-N 1 3 141.218 0.408 40 0 ACABHO NC(=[NH2+])NC1=NCCCCC1 40163982 169137301 /nfs/dbraw/zinc/13/73/01/169137301.db2.gz YESREQUQCGRDTC-UHFFFAOYSA-N 1 3 154.217 0.442 40 0 ACABHO NC(=[NH2+])NC1=NCCCC1 40163973 169138356 /nfs/dbraw/zinc/13/83/56/169138356.db2.gz IFUXLEDFXSGHAL-UHFFFAOYSA-N 1 3 140.190 0.052 40 0 ACABHO NC1C[C@@H]2CC[C@H](C1)[NH2+]2 34090920 169173329 /nfs/dbraw/zinc/17/33/29/169173329.db2.gz ZERCTXGMBRAWQP-DGUCWDHESA-N 1 3 126.203 0.228 40 0 ACABHO NCCC[NH+]1C2CCC1CC2 64874286 169182081 /nfs/dbraw/zinc/18/20/81/169182081.db2.gz PGZCHVJTZBTWKY-UHFFFAOYSA-N 1 3 154.257 0.962 40 0 ACABHO [NH3+]CCCN1C[C@H]2C=C[C@@H]1C2 49585019 169183834 /nfs/dbraw/zinc/18/38/34/169183834.db2.gz CWOKESWBVNYYBX-DTWKUNHWSA-N 1 3 152.241 0.596 40 0 ACABHO NCCSC(=O)SCC[NH3+] 1712017 169191957 /nfs/dbraw/zinc/19/19/57/169191957.db2.gz XQMKAHQHYXGXGX-UHFFFAOYSA-N 1 3 180.298 0.490 40 0 ACABHO NCC[C@@H]1CCCC[NH2+]1 25201 169192719 /nfs/dbraw/zinc/19/27/19/169192719.db2.gz IEVJVQXLBZUEMH-ZETCQYMHSA-N 1 3 128.219 0.477 40 0 in-vitro ACABHO NCC[C@@H]1CCC[N@@H+]1C1CCOCC1 72365932 169193084 /nfs/dbraw/zinc/19/30/84/169193084.db2.gz QPHWYGSKHDWQDG-JTQLQIEISA-N 1 3 198.310 0.979 40 0 ACABHO NCC[C@@H]1CCC[N@H+]1C1CCOCC1 72365932 169193086 /nfs/dbraw/zinc/19/30/86/169193086.db2.gz QPHWYGSKHDWQDG-JTQLQIEISA-N 1 3 198.310 0.979 40 0 ACABHO NCC[C@@H]1C[C@H]2CCC[C@@H]2[NH2+]1 225751799 169193883 /nfs/dbraw/zinc/19/38/83/169193883.db2.gz MLVCHJBYNYVFCR-HLTSFMKQSA-N 1 3 154.257 0.866 40 0 ACABHO NCC[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1 225751767 169194396 /nfs/dbraw/zinc/19/43/96/169194396.db2.gz MLVCHJBYNYVFCR-YIZRAAEISA-N 1 3 154.257 0.866 40 0 ACABHO NCC[C@@H]1C[C@@H]2CCC[C@H]2[NH2+]1 252537966 169194630 /nfs/dbraw/zinc/19/46/30/169194630.db2.gz MLVCHJBYNYVFCR-DJLDLDEBSA-N 1 3 154.257 0.866 40 0 ACABHO NCC[C@@H]1C[C@H]2CCC[C@H]2[NH2+]1 252537968 169194699 /nfs/dbraw/zinc/19/46/99/169194699.db2.gz MLVCHJBYNYVFCR-IWSPIJDZSA-N 1 3 154.257 0.866 40 0 ACABHO NCC[C@H]1CCC[N@@H+]1C1CCOCC1 72365931 169195376 /nfs/dbraw/zinc/19/53/76/169195376.db2.gz QPHWYGSKHDWQDG-SNVBAGLBSA-N 1 3 198.310 0.979 40 0 ACABHO NCC[C@H]1CCC[N@H+]1C1CCOCC1 72365931 169195378 /nfs/dbraw/zinc/19/53/78/169195378.db2.gz QPHWYGSKHDWQDG-SNVBAGLBSA-N 1 3 198.310 0.979 40 0 ACABHO NCC[C@H]1CCCC[NH2+]1 3786627 169195841 /nfs/dbraw/zinc/19/58/41/169195841.db2.gz IEVJVQXLBZUEMH-SSDOTTSWSA-N 1 3 128.219 0.477 40 0 in-vitro ACABHO NC[C@@H]1CC[N@H+](CC2CC2)C1 19431197 169208491 /nfs/dbraw/zinc/20/84/91/169208491.db2.gz JNJVLPZPLBFBLT-VIFPVBQESA-N 1 3 154.257 0.677 40 0 ACABHO NC[C@@H]1CC[N@@H+](CC2CC2)C1 19431197 169208493 /nfs/dbraw/zinc/20/84/93/169208493.db2.gz JNJVLPZPLBFBLT-VIFPVBQESA-N 1 3 154.257 0.677 40 0 ACABHO NC[C@H]1CC[N@H+](CC2CC2)C1 19431199 169215872 /nfs/dbraw/zinc/21/58/72/169215872.db2.gz JNJVLPZPLBFBLT-SECBINFHSA-N 1 3 154.257 0.677 40 0 ACABHO NC[C@H]1CC[N@@H+](CC2CC2)C1 19431199 169215873 /nfs/dbraw/zinc/21/58/73/169215873.db2.gz JNJVLPZPLBFBLT-SECBINFHSA-N 1 3 154.257 0.677 40 0 ACABHO NCc1ccc(C[NH3+])s1 39365125 169221672 /nfs/dbraw/zinc/22/16/72/169221672.db2.gz WDCMUMFZOCYWQD-UHFFFAOYSA-N 1 3 142.227 0.666 40 0 ACABHO NC12C[C@@H]3CC(C[C@@H](C3)C1)[C@H]2[NH3+] 22859823 169250664 /nfs/dbraw/zinc/25/06/64/169250664.db2.gz CCZNQFWUNRMXSN-IUPLNGJJSA-N 1 3 166.268 0.851 40 0 ACABHO N[C@@H]1CCCC[C@@H]([NH+]2CCCC2)[C@@H]1O 257200385 169251824 /nfs/dbraw/zinc/25/18/24/169251824.db2.gz ADAOYCWHNKQGMS-GMTAPVOTSA-N 1 3 198.310 0.713 40 0 ACABHO [NH3+][C@@H]1CCC[C@H]1NC1CC1 23095503 169252917 /nfs/dbraw/zinc/25/29/17/169252917.db2.gz ANEKSJWJXYULHM-HTQZYQBOSA-N 1 3 140.230 0.618 40 0 ACABHO N[C@@H]1CCC[C@H]2[NH2+]CCC[C@H]12 4202976 169252934 /nfs/dbraw/zinc/25/29/34/169252934.db2.gz FGENKZYTIJQYAF-IWSPIJDZSA-N 1 3 154.257 0.866 40 0 ACABHO N[C@@H]1CCC[C@H]2[NH2+]CCC[C@@H]12 4202974 169253255 /nfs/dbraw/zinc/25/32/55/169253255.db2.gz FGENKZYTIJQYAF-DJLDLDEBSA-N 1 3 154.257 0.866 40 0 ACABHO N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O 257304151 169253299 /nfs/dbraw/zinc/25/32/99/169253299.db2.gz SKGRFHGGSKVYFY-OPRDCNLKSA-N 1 3 184.283 0.323 40 0 ACABHO [NH3+][C@@H]1CCC[C@@H]1NC1CC1 23095498 169253466 /nfs/dbraw/zinc/25/34/66/169253466.db2.gz ANEKSJWJXYULHM-SFYZADRCSA-N 1 3 140.230 0.618 40 0 ACABHO [NH3+][C@@H]1CCO[C@]2(C1)CN1CCC2CC1 96510426 169253799 /nfs/dbraw/zinc/25/37/99/169253799.db2.gz JLJZZJNTRIPWJN-GHMZBOCLSA-N 1 3 196.294 0.589 40 0 ACABHO [NH3+][C@@H]1CCO[C@@]2(C1)CN1CCC2CC1 96510425 169254925 /nfs/dbraw/zinc/25/49/25/169254925.db2.gz JLJZZJNTRIPWJN-MNOVXSKESA-N 1 3 196.294 0.589 40 0 ACABHO [NH3+][C@H]1CC[C@H](NC2COC2)CC1 100552665 169255267 /nfs/dbraw/zinc/25/52/67/169255267.db2.gz GYECBXBZPBBMDS-OCAPTIKFSA-N 1 3 170.256 0.245 40 0 ACABHO [NH3+][C@H]1CC[C@H](N2CCOCC2)CC1 100444562 169255700 /nfs/dbraw/zinc/25/57/00/169255700.db2.gz USUNCAQFNNEGBQ-AOOOYVTPSA-N 1 3 184.283 0.589 40 0 ACABHO N[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@H]2[NH3+] 100252388 169261396 /nfs/dbraw/zinc/26/13/96/169261396.db2.gz CCZNQFWUNRMXSN-JDDHQFAOSA-N 1 3 166.268 0.851 40 0 ACABHO NC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2[NH3+] 23477241 169270627 /nfs/dbraw/zinc/27/06/27/169270627.db2.gz CCZNQFWUNRMXSN-ZYXJHOAFSA-N 1 3 166.268 0.851 40 0 ACABHO N[C@H]1CCC[C@H]2[NH2+]CCC[C@H]12 4202975 169273145 /nfs/dbraw/zinc/27/31/45/169273145.db2.gz FGENKZYTIJQYAF-HRDYMLBCSA-N 1 3 154.257 0.866 40 0 ACABHO [NH3+][C@H]1CCC[C@H]1NC1CC1 23095504 169273149 /nfs/dbraw/zinc/27/31/49/169273149.db2.gz ANEKSJWJXYULHM-JGVFFNPUSA-N 1 3 140.230 0.618 40 0 ACABHO [NH3+][C@H]1CCC[C@@H]1NC1CC1 23095501 169273674 /nfs/dbraw/zinc/27/36/74/169273674.db2.gz ANEKSJWJXYULHM-YUMQZZPRSA-N 1 3 140.230 0.618 40 0 ACABHO N[C@H]1CCC[C@H]2[NH2+]CCC[C@@H]12 4202973 169273852 /nfs/dbraw/zinc/27/38/52/169273852.db2.gz FGENKZYTIJQYAF-XHNCKOQMSA-N 1 3 154.257 0.866 40 0 ACABHO [NH3+][C@H]1CCO[C@@]2(C1)CN1CCC2CC1 96510427 169274586 /nfs/dbraw/zinc/27/45/86/169274586.db2.gz JLJZZJNTRIPWJN-QWRGUYRKSA-N 1 3 196.294 0.589 40 0 ACABHO [NH3+][C@H]1CCO[C@]2(C1)CN1CCC2CC1 96510428 169274947 /nfs/dbraw/zinc/27/49/47/169274947.db2.gz JLJZZJNTRIPWJN-WDEREUQCSA-N 1 3 196.294 0.589 40 0 ACABHO N[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@@H]2[NH3+] 100252389 169280426 /nfs/dbraw/zinc/28/04/26/169280426.db2.gz CCZNQFWUNRMXSN-SVSWQMSJSA-N 1 3 166.268 0.851 40 0 ACABHO Nc1nccn1CC[NH+]1CCCCC1 114657273 169310079 /nfs/dbraw/zinc/31/00/79/169310079.db2.gz GEIVGIGUIUKSBQ-UHFFFAOYSA-N 1 3 194.282 0.951 40 0 ACABHO Nc1[nH+]ccn1CCN1CCCCC1 114657273 169310081 /nfs/dbraw/zinc/31/00/81/169310081.db2.gz GEIVGIGUIUKSBQ-UHFFFAOYSA-N 1 3 194.282 0.951 40 0 ACABHO CN(C)C(=N)C(=[NH2+])N(C)C 1716316 171001477 /nfs/dbraw/zinc/00/14/77/171001477.db2.gz UCOVDBWQUZHWMI-UHFFFAOYSA-N 1 3 142.206 0.064 40 0 ACABHO CC1(C)[C@H](N)CC[C@]1(C)[NH3+] 11804090 171023558 /nfs/dbraw/zinc/02/35/58/171023558.db2.gz XBFJECMZLDVTML-SVRRBLITSA-N 1 3 142.246 0.851 40 0 ACABHO NC1(C[NH3+])CCCCCC1 19369232 171034052 /nfs/dbraw/zinc/03/40/52/171034052.db2.gz NVOUFFPIQCIEDT-UHFFFAOYSA-N 1 3 142.246 0.997 40 0 ACABHO CCN(CC)CCC(N)=[NH2+] 19423344 171034600 /nfs/dbraw/zinc/03/46/00/171034600.db2.gz AXHIYJBFXZAKLA-UHFFFAOYSA-N 1 3 143.234 0.654 40 0 ACABHO CN(C)CCO[C@H]1CCC[NH2+]C1 19965411 171037224 /nfs/dbraw/zinc/03/72/24/171037224.db2.gz NGUBMOCEKSVMNB-VIFPVBQESA-N 1 3 172.272 0.317 40 0 in-vitro ACABHO CN(C)CCO[C@@H]1CCC[NH2+]C1 19965410 171037249 /nfs/dbraw/zinc/03/72/49/171037249.db2.gz NGUBMOCEKSVMNB-SECBINFHSA-N 1 3 172.272 0.317 40 0 in-vitro ACABHO CN1CCC([N@@H+]2CCCNCC2)CC1 20286761 171038804 /nfs/dbraw/zinc/03/88/04/171038804.db2.gz OVIVIRQYUXHPLD-UHFFFAOYSA-N 1 3 197.326 0.376 40 0 ACABHO CN1CCC([N@H+]2CCCNCC2)CC1 20286761 171038806 /nfs/dbraw/zinc/03/88/06/171038806.db2.gz OVIVIRQYUXHPLD-UHFFFAOYSA-N 1 3 197.326 0.376 40 0 ACABHO CN1CCC(N2CCC[NH2+]CC2)CC1 20286761 171038809 /nfs/dbraw/zinc/03/88/09/171038809.db2.gz OVIVIRQYUXHPLD-UHFFFAOYSA-N 1 3 197.326 0.376 40 0 ACABHO C1CNCCSCC[NH2+]C1 34762302 171057165 /nfs/dbraw/zinc/05/71/65/171057165.db2.gz ZIPMZUOMEYBSPA-UHFFFAOYSA-N 1 3 160.286 0.303 40 0 ACABHO O[C@@H](CNC1CC1)C[NH+]1CCCCC1 34978491 171057186 /nfs/dbraw/zinc/05/71/86/171057186.db2.gz WVLFBGBLHWMOPR-NSHDSACASA-N 1 3 198.310 0.585 40 0 ACABHO O[C@@H](CNC1CC1)C[NH+]1CCCC1 36949163 171062551 /nfs/dbraw/zinc/06/25/51/171062551.db2.gz CIYJPDPQKFXHBX-JTQLQIEISA-N 1 3 184.283 0.195 40 0 ACABHO C1CNCC[N@H+]([C@@H]2CCSC2)C1 38086859 171068304 /nfs/dbraw/zinc/06/83/04/171068304.db2.gz GYVHYUGVFAYODF-SECBINFHSA-N 1 3 186.324 0.787 40 0 ACABHO C1CNCC[N@@H+]([C@@H]2CCSC2)C1 38086859 171068307 /nfs/dbraw/zinc/06/83/07/171068307.db2.gz GYVHYUGVFAYODF-SECBINFHSA-N 1 3 186.324 0.787 40 0 ACABHO C1CNCC[N@H+]([C@H]2CCSC2)C1 38086860 171068404 /nfs/dbraw/zinc/06/84/04/171068404.db2.gz GYVHYUGVFAYODF-VIFPVBQESA-N 1 3 186.324 0.787 40 0 ACABHO C1CNCC[N@@H+]([C@H]2CCSC2)C1 38086860 171068407 /nfs/dbraw/zinc/06/84/07/171068407.db2.gz GYVHYUGVFAYODF-VIFPVBQESA-N 1 3 186.324 0.787 40 0 ACABHO CN1CCC[C@@H](N(CC[NH3+])C2CC2)C1 79406357 171080272 /nfs/dbraw/zinc/08/02/72/171080272.db2.gz CBJAIDZZILBYMO-LLVKDONJSA-N 1 3 197.326 0.504 40 0 ACABHO C1C[NH2+]C[C@@H](CNC2CC2)C1 40408261 171080490 /nfs/dbraw/zinc/08/04/90/171080490.db2.gz TVLZOECPCUNVHA-QMMMGPOBSA-N 1 3 154.257 0.738 40 0 ACABHO C1CNC[C@@H](C[NH2+]C2CC2)C1 40408261 171080492 /nfs/dbraw/zinc/08/04/92/171080492.db2.gz TVLZOECPCUNVHA-QMMMGPOBSA-N 1 3 154.257 0.738 40 0 ACABHO CN1CCC(N(CC[NH3+])C2CC2)CC1 79406363 171080500 /nfs/dbraw/zinc/08/05/00/171080500.db2.gz PLWXNZNUXYTLFN-UHFFFAOYSA-N 1 3 197.326 0.504 40 0 ACABHO CN1CCC([N@H+](CCN)C2CC2)CC1 79406363 171080504 /nfs/dbraw/zinc/08/05/04/171080504.db2.gz PLWXNZNUXYTLFN-UHFFFAOYSA-N 1 3 197.326 0.504 40 0 ACABHO CN1CCC([N@@H+](CCN)C2CC2)CC1 79406363 171080508 /nfs/dbraw/zinc/08/05/08/171080508.db2.gz PLWXNZNUXYTLFN-UHFFFAOYSA-N 1 3 197.326 0.504 40 0 ACABHO CN1CCC[C@@H](OCC[NH3+])C1 79390737 171080693 /nfs/dbraw/zinc/08/06/93/171080693.db2.gz GABZQTXLQXFEEZ-MRVPVSSYSA-N 1 3 158.245 0.056 40 0 ACABHO CN1CCC(N2CCC[C@H]([NH3+])C2)CC1 41027567 171081682 /nfs/dbraw/zinc/08/16/82/171081682.db2.gz FONRAQAXLAZOSB-JTQLQIEISA-N 1 3 197.326 0.504 40 0 ACABHO CN1CCC(N2CCC[C@@H]([NH3+])C2)CC1 41027568 171081791 /nfs/dbraw/zinc/08/17/91/171081791.db2.gz FONRAQAXLAZOSB-SNVBAGLBSA-N 1 3 197.326 0.504 40 0 ACABHO CN1CCC2(CC[NH2+]2)CC1 47843810 171094300 /nfs/dbraw/zinc/09/43/00/171094300.db2.gz OWFQLZVALHPYAC-UHFFFAOYSA-N 1 3 140.230 0.444 40 0 in-vitro ACABHO C[C@H]1CC([NH3+])C[C@@H](C)N1C 72206935 171109917 /nfs/dbraw/zinc/10/99/17/171109917.db2.gz AEQIISCRAPOKNR-DHBOJHSNSA-N 1 3 142.246 0.816 40 0 ACABHO C[C@@H]1CC(N)C[C@@H](C)[NH2+]1 72206946 171109976 /nfs/dbraw/zinc/10/99/76/171109976.db2.gz IKDRFLLJMCXTOB-PHDIDXHHSA-N 1 3 128.219 0.474 40 0 ACABHO C[C@@H]1CC([NH3+])C[C@@H](C)N1 72206946 171109977 /nfs/dbraw/zinc/10/99/77/171109977.db2.gz IKDRFLLJMCXTOB-PHDIDXHHSA-N 1 3 128.219 0.474 40 0 ACABHO C[C@@H]1CC([NH3+])C[C@@H](C)N1C 72206937 171110094 /nfs/dbraw/zinc/11/00/94/171110094.db2.gz AEQIISCRAPOKNR-RNFRBKRXSA-N 1 3 142.246 0.816 40 0 ACABHO C[C@H]1CC(N)C[C@H](C)[NH2+]1 72206945 171110161 /nfs/dbraw/zinc/11/01/61/171110161.db2.gz IKDRFLLJMCXTOB-WDSKDSINSA-N 1 3 128.219 0.474 40 0 ACABHO C[C@H]1CC([NH3+])C[C@H](C)N1 72206945 171110162 /nfs/dbraw/zinc/11/01/62/171110162.db2.gz IKDRFLLJMCXTOB-WDSKDSINSA-N 1 3 128.219 0.474 40 0 ACABHO C[C@H]1CC(N)C[C@@H](C)[NH2+]1 72206944 171110237 /nfs/dbraw/zinc/11/02/37/171110237.db2.gz IKDRFLLJMCXTOB-MEKDEQNOSA-N 1 3 128.219 0.474 40 0 ACABHO C[C@H]1CC([NH3+])C[C@@H](C)N1 72206944 171110239 /nfs/dbraw/zinc/11/02/39/171110239.db2.gz IKDRFLLJMCXTOB-MEKDEQNOSA-N 1 3 128.219 0.474 40 0 ACABHO C[C@H]1CC([NH3+])C[C@H](C)N1C 72206936 171110389 /nfs/dbraw/zinc/11/03/89/171110389.db2.gz AEQIISCRAPOKNR-BQBZGAKWSA-N 1 3 142.246 0.816 40 0 ACABHO CN1CCC[C@@H](O[C@@H]2CC[NH2+]C2)C1 95097312 171136021 /nfs/dbraw/zinc/13/60/21/171136021.db2.gz XIVNNKOFRKWACO-NXEZZACHSA-N 1 3 184.283 0.459 40 0 ACABHO CN1CCC[C@@H](OC2CC[NH2+]CC2)C1 95097316 171136370 /nfs/dbraw/zinc/13/63/70/171136370.db2.gz ZVGFNLJZYIDKRL-LLVKDONJSA-N 1 3 198.310 0.849 40 0 ACABHO [NH3+]C[C@H]1[C@@H]2CN(Cc3ccco3)C[C@H]12 107745726 171150694 /nfs/dbraw/zinc/15/06/94/171150694.db2.gz ICBHYAYGNUBHHV-RTCCRHLQSA-N 1 3 192.262 0.916 40 0 ACABHO CC1(C)[C@H](N)CC[C@H]1[NH3+] 203810838 171174198 /nfs/dbraw/zinc/17/41/98/171174198.db2.gz LMWUVNSDFYGNLV-PHDIDXHHSA-N 1 3 128.219 0.461 40 0 ACABHO NCC(C[NH3+])C(F)(F)F 216588445 171181553 /nfs/dbraw/zinc/18/15/53/171181553.db2.gz FLFFBJTUSOVLPW-UHFFFAOYSA-N 1 3 142.124 0.082 40 0 ACABHO NCC1(C[NH3+])CC2(CCC2)C1 217717257 171181614 /nfs/dbraw/zinc/18/16/14/171181614.db2.gz AFEWUDMYZGBTRO-UHFFFAOYSA-N 1 3 154.257 0.854 40 0 ACABHO CN1CCC([NH2+][C@H]2CCC[C@H]2N)CC1 218881712 171182120 /nfs/dbraw/zinc/18/21/20/171182120.db2.gz OOBJDOJCBUPTQG-MNOVXSKESA-N 1 3 197.326 0.550 40 0 ACABHO CN1CCC([NH2+][C@@H]2CCC[C@H]2N)CC1 218881636 171182321 /nfs/dbraw/zinc/18/23/21/171182321.db2.gz OOBJDOJCBUPTQG-GHMZBOCLSA-N 1 3 197.326 0.550 40 0 ACABHO CN1CCC([NH2+][C@H]2CCC[C@@H]2N)CC1 218881564 171182440 /nfs/dbraw/zinc/18/24/40/171182440.db2.gz OOBJDOJCBUPTQG-QWRGUYRKSA-N 1 3 197.326 0.550 40 0 ACABHO CN1CCC([NH2+][C@@H]2CCC[C@@H]2N)CC1 218881493 171182573 /nfs/dbraw/zinc/18/25/73/171182573.db2.gz OOBJDOJCBUPTQG-WDEREUQCSA-N 1 3 197.326 0.550 40 0 ACABHO CC1(C)[C@H](N)CCC[C@H]1[NH3+] 242677148 171187531 /nfs/dbraw/zinc/18/75/31/171187531.db2.gz TUFBBHLEPHARON-RNFRBKRXSA-N 1 3 142.246 0.851 40 0 ACABHO NCC(C[NH3+])c1ccc(F)cc1 39375619 171078561 /nfs/dbraw/zinc/07/85/61/171078561.db2.gz HMEFNQQXFSIDEZ-UHFFFAOYSA-N 1 3 168.215 0.827 40 0 ACABHO CN(C)CCOc1ccc(C[NH3+])cn1 40239809 171217364 /nfs/dbraw/zinc/21/73/64/171217364.db2.gz HAKHETHGZMJJPK-UHFFFAOYSA-N 1 3 195.266 0.481 40 0 ACABHO CC[C@H](O)CNC[C@@H]1CCC[NH2+]C1 216615794 344398410 /nfs/dbraw/zinc/39/84/10/344398410.db2.gz ULJHHQKEXXEQEX-ZJUUUORDSA-N 1 3 186.299 0.347 40 0 ACABHO CN(C)CCN1CC[NH2+][C@@H]2CCC[C@H]21 218841732 344416809 /nfs/dbraw/zinc/41/68/09/344416809.db2.gz JOQAZVHMACWVIE-GHMZBOCLSA-N 1 3 197.326 0.374 40 0 ACABHO CN(C)CCN1CC[NH2+][C@H]2CCC[C@H]21 218841817 344416915 /nfs/dbraw/zinc/41/69/15/344416915.db2.gz JOQAZVHMACWVIE-WDEREUQCSA-N 1 3 197.326 0.374 40 0 ACABHO CN(C)CC[NH2+][C@H]1CCCC[C@H]1N 218855718 344417477 /nfs/dbraw/zinc/41/74/77/344417477.db2.gz MFIPDOLJJXKMDS-ZJUUUORDSA-N 1 3 185.315 0.408 40 0 ACABHO CN(C)CCN[C@H]1CCCC[C@H]1[NH3+] 218855718 344417478 /nfs/dbraw/zinc/41/74/78/344417478.db2.gz MFIPDOLJJXKMDS-ZJUUUORDSA-N 1 3 185.315 0.408 40 0 ACABHO CN(C)CC[NH2+][C@@H]1CCC[C@H]1N 218872470 344417482 /nfs/dbraw/zinc/41/74/82/344417482.db2.gz AWXXKZQYMORDEE-RKDXNWHRSA-N 1 3 171.288 0.017 40 0 ACABHO CN(C)CCN[C@@H]1CCC[C@H]1[NH3+] 218872470 344417483 /nfs/dbraw/zinc/41/74/83/344417483.db2.gz AWXXKZQYMORDEE-RKDXNWHRSA-N 1 3 171.288 0.017 40 0 ACABHO CN(C)CC[NH2+][C@H]1CCC[C@@H]1N 218872421 344417486 /nfs/dbraw/zinc/41/74/86/344417486.db2.gz AWXXKZQYMORDEE-IUCAKERBSA-N 1 3 171.288 0.017 40 0 ACABHO CN(C)CCN[C@H]1CCC[C@@H]1[NH3+] 218872421 344417487 /nfs/dbraw/zinc/41/74/87/344417487.db2.gz AWXXKZQYMORDEE-IUCAKERBSA-N 1 3 171.288 0.017 40 0 ACABHO CC(C)[C@@H]1CN(C)CC[C@H]1[NH3+] 251351591 344852631 /nfs/dbraw/zinc/85/26/31/344852631.db2.gz BOHPLKIHDKSUEO-DTWKUNHWSA-N 1 3 156.273 0.921 40 0 ACABHO COc1cc(C[NH3+])cc(CN)c1OC 225722606 325629886 /nfs/dbraw/zinc/62/98/86/325629886.db2.gz ARKJBMXBUXHTCU-UHFFFAOYSA-N 1 3 196.250 0.621 40 0 ACABHO CNCC(C)C[NH2+]C 394171 342937121 /nfs/dbraw/zinc/93/71/21/342937121.db2.gz GDJIVWPKHAWKIO-UHFFFAOYSA-N 1 3 116.208 0.061 40 0 ACABHO CN(C)CCC(=O)CC[NH+](C)C 1671171 342956485 /nfs/dbraw/zinc/95/64/85/342956485.db2.gz WGNJXSVSMHJOBB-UHFFFAOYSA-N 1 3 172.272 0.459 40 0 ACABHO C[C@H](N)CC(C)(C)[NH3+] 1679569 342957619 /nfs/dbraw/zinc/95/76/19/342957619.db2.gz PCXAQLMRLMZKRL-YFKPBYRVSA-N 1 3 116.208 0.461 40 0 ACABHO CC(C)NCC(O)C[NH2+]C(C)C 1709078 342960993 /nfs/dbraw/zinc/96/09/93/342960993.db2.gz KUKNLWUAKYIWDI-UHFFFAOYSA-N 1 3 174.288 0.343 40 0 in-vitro ACABHO CN(C)C[C@H]1CCC[N@H+](C)C1 1717647 342962121 /nfs/dbraw/zinc/96/21/21/342962121.db2.gz GVJZPPQKBCDATF-SECBINFHSA-N 1 3 156.273 0.890 40 0 ACABHO CN(C)C[C@H]1CCC[N@@H+](C)C1 1717647 342962122 /nfs/dbraw/zinc/96/21/22/342962122.db2.gz GVJZPPQKBCDATF-SECBINFHSA-N 1 3 156.273 0.890 40 0 ACABHO CC(C)[NH2+]CCSC1=NCCN1 3896993 342986122 /nfs/dbraw/zinc/98/61/22/342986122.db2.gz HZSFXWXCYYPBNG-UHFFFAOYSA-N 1 3 187.312 0.677 40 0 ACABHO CN(C)C[C@@H]1CCC[N@H+](C)C1 4962010 342996856 /nfs/dbraw/zinc/99/68/56/342996856.db2.gz GVJZPPQKBCDATF-VIFPVBQESA-N 1 3 156.273 0.890 40 0 ACABHO CN(C)C[C@@H]1CCC[N@@H+](C)C1 4962010 342996857 /nfs/dbraw/zinc/99/68/57/342996857.db2.gz GVJZPPQKBCDATF-VIFPVBQESA-N 1 3 156.273 0.890 40 0 ACABHO CN(C)CCOCCC[NH+](C)C 5957734 343010437 /nfs/dbraw/zinc/01/04/37/343010437.db2.gz QEOGKTCJGDHZDW-UHFFFAOYSA-N 1 3 174.288 0.516 40 0 ACABHO CN(C1CC[NH2+]CC1)C1CC1 17764872 343047487 /nfs/dbraw/zinc/04/74/87/343047487.db2.gz KYQRGPANQWPCDK-UHFFFAOYSA-N 1 3 154.257 0.833 40 0 in-vitro ACABHO C[N@@H+](C1CCNCC1)C1CC1 17764872 343047488 /nfs/dbraw/zinc/04/74/88/343047488.db2.gz KYQRGPANQWPCDK-UHFFFAOYSA-N 1 3 154.257 0.833 40 0 in-vitro ACABHO C[N@H+](C1CCNCC1)C1CC1 17764872 343047489 /nfs/dbraw/zinc/04/74/89/343047489.db2.gz KYQRGPANQWPCDK-UHFFFAOYSA-N 1 3 154.257 0.833 40 0 in-vitro ACABHO N[C@@H]1CCC[C@@H]2[NH2+]CCC[C@H]21 16082683 343042940 /nfs/dbraw/zinc/04/29/40/343042940.db2.gz FGENKZYTIJQYAF-YIZRAAEISA-N 1 3 154.257 0.866 40 0 ACABHO CC1(C)[C@@H]2CC[C@@](N)(C2)[C@@H]1[NH3+] 19367617 343053376 /nfs/dbraw/zinc/05/33/76/343053376.db2.gz QBNSDCDYOGZSDP-ZXFLCMHBSA-N 1 3 154.257 0.851 40 0 ACABHO CCC[N@H+]1C[C@@H]2CNC[C@@H](C2)C1 19723319 343059063 /nfs/dbraw/zinc/05/90/63/343059063.db2.gz VBFYEJDOFOJPRM-AOOOYVTPSA-N 1 3 168.284 0.938 40 0 ACABHO CCC[N@@H+]1C[C@@H]2CNC[C@@H](C2)C1 19723319 343059064 /nfs/dbraw/zinc/05/90/64/343059064.db2.gz VBFYEJDOFOJPRM-AOOOYVTPSA-N 1 3 168.284 0.938 40 0 ACABHO CN(C)CCNc1cc[nH+]cc1N 19755453 343059911 /nfs/dbraw/zinc/05/99/11/343059911.db2.gz OACVEDFYYBTENX-UHFFFAOYSA-N 1 3 180.255 0.637 40 0 ACABHO CN1CCN(CCCCCC[NH3+])CC1 19794299 343060297 /nfs/dbraw/zinc/06/02/97/343060297.db2.gz HRFYIPUFMIMABI-UHFFFAOYSA-N 1 3 199.342 0.753 40 0 ACABHO CCCN1CCC[C@@H]1C[NH3+] 19843292 343061880 /nfs/dbraw/zinc/06/18/80/343061880.db2.gz TZFATUOLQKYADA-MRVPVSSYSA-N 1 3 142.246 0.820 40 0 ACABHO CC(C)[NH+]1CCC(NCCO)CC1 20305906 343071114 /nfs/dbraw/zinc/07/11/14/343071114.db2.gz FZNXJSJBRBKLOE-UHFFFAOYSA-N 1 3 186.299 0.441 40 0 ACABHO CCC[NH+]1CCC(NCCO)CC1 20305922 343071310 /nfs/dbraw/zinc/07/13/10/343071310.db2.gz YLMLJMORDWSMSO-UHFFFAOYSA-N 1 3 186.299 0.443 40 0 ACABHO CCCN1CCN(C[C@@H](C)[NH3+])CC1 22214317 343080584 /nfs/dbraw/zinc/08/05/84/343080584.db2.gz GQVJVAGOCALQIN-SNVBAGLBSA-N 1 3 185.315 0.361 40 0 ACABHO CCCN1CCN(C[C@H](C)[NH3+])CC1 22214320 343080708 /nfs/dbraw/zinc/08/07/08/343080708.db2.gz GQVJVAGOCALQIN-JTQLQIEISA-N 1 3 185.315 0.361 40 0 ACABHO CN1[C@@H]2CC[NH2+]C[C@H]1CC2 34200078 343113396 /nfs/dbraw/zinc/11/33/96/343113396.db2.gz NRCDIJJTFDJACX-JGVFFNPUSA-N 1 3 140.230 0.443 40 0 ACABHO CC[C@H](C)[C@@H](N)C[NH3+] 35676917 343136497 /nfs/dbraw/zinc/13/64/97/343136497.db2.gz RZPLEXWIJYXQKX-WDSKDSINSA-N 1 3 116.208 0.319 40 0 ACABHO CC[C@H](C)[C@H](N)C[NH3+] 35676915 343136748 /nfs/dbraw/zinc/13/67/48/343136748.db2.gz RZPLEXWIJYXQKX-NTSWFWBYSA-N 1 3 116.208 0.319 40 0 ACABHO C[C@H]1C[C@H](NCCO)[C@H](C)C[N@@H+]1C 36908510 343154354 /nfs/dbraw/zinc/15/43/54/343154354.db2.gz BWJLFQKKMQMOMN-UTLUCORTSA-N 1 3 186.299 0.297 40 0 ACABHO C[C@H]1C[C@H](NCCO)[C@H](C)C[N@H+]1C 36908510 343154355 /nfs/dbraw/zinc/15/43/55/343154355.db2.gz BWJLFQKKMQMOMN-UTLUCORTSA-N 1 3 186.299 0.297 40 0 ACABHO C[C@H]1C[C@@H](NCCO)[C@H](C)C[N@@H+]1C 36908512 343154389 /nfs/dbraw/zinc/15/43/89/343154389.db2.gz BWJLFQKKMQMOMN-KXUCPTDWSA-N 1 3 186.299 0.297 40 0 ACABHO C[C@H]1C[C@@H](NCCO)[C@H](C)C[N@H+]1C 36908512 343154390 /nfs/dbraw/zinc/15/43/90/343154390.db2.gz BWJLFQKKMQMOMN-KXUCPTDWSA-N 1 3 186.299 0.297 40 0 ACABHO CC1(C)C[NH2+]CC[C@H]1N 38391215 343188149 /nfs/dbraw/zinc/18/81/49/343188149.db2.gz HDHZKCZZHXUICO-ZCFIWIBFSA-N 1 3 128.219 0.333 40 0 ACABHO CC1(C)CNCC[C@H]1[NH3+] 38391215 343188152 /nfs/dbraw/zinc/18/81/52/343188152.db2.gz HDHZKCZZHXUICO-ZCFIWIBFSA-N 1 3 128.219 0.333 40 0 ACABHO CCC(CC)[C@H](N)C[NH3+] 38644115 343189736 /nfs/dbraw/zinc/18/97/36/343189736.db2.gz MFXNMXAUQXIAHJ-SSDOTTSWSA-N 1 3 130.235 0.709 40 0 ACABHO CCC(CC)[C@@H](N)C[NH3+] 38644119 343189865 /nfs/dbraw/zinc/18/98/65/343189865.db2.gz MFXNMXAUQXIAHJ-ZETCQYMHSA-N 1 3 130.235 0.709 40 0 ACABHO CN(C)C12CC[NH+](CC1)CC2 38886835 343191927 /nfs/dbraw/zinc/19/19/27/343191927.db2.gz GTAYPLPQPVBSCV-UHFFFAOYSA-N 1 3 154.257 0.786 40 0 ACABHO CC(C)[C@@H]1CN(C)CC[C@@H]1[NH3+] 39080894 343196762 /nfs/dbraw/zinc/19/67/62/343196762.db2.gz BOHPLKIHDKSUEO-IUCAKERBSA-N 1 3 156.273 0.921 40 0 ACABHO CC(C)[C@H]1CN(C)CC[C@@H]1[NH3+] 39080896 343196787 /nfs/dbraw/zinc/19/67/87/343196787.db2.gz BOHPLKIHDKSUEO-BDAKNGLRSA-N 1 3 156.273 0.921 40 0 ACABHO CN(C)CCn1cc[nH+]c1N 39311326 343210447 /nfs/dbraw/zinc/21/04/47/343210447.db2.gz QFILYQHRFVFONG-UHFFFAOYSA-N 1 3 154.217 0.027 40 0 ACABHO CCCCC(CN)C[NH3+] 39386037 343211532 /nfs/dbraw/zinc/21/15/32/343211532.db2.gz BPCDZYHKSMRSLB-UHFFFAOYSA-N 1 3 130.235 0.710 40 0 ACABHO C[C@@]1(N)CCC[C@@H]1[NH3+] 39406865 343211879 /nfs/dbraw/zinc/21/18/79/343211879.db2.gz LZCZJOQIFNWYCU-NTSWFWBYSA-N 1 3 114.192 0.215 40 0 ACABHO C[C@@]1(N)CCC[C@H]1[NH3+] 39406867 343211989 /nfs/dbraw/zinc/21/19/89/343211989.db2.gz LZCZJOQIFNWYCU-PHDIDXHHSA-N 1 3 114.192 0.215 40 0 ACABHO C[C@]1(N)CCC[C@@H]1[NH3+] 39406864 343212005 /nfs/dbraw/zinc/21/20/05/343212005.db2.gz LZCZJOQIFNWYCU-WDSKDSINSA-N 1 3 114.192 0.215 40 0 ACABHO CC[C@H]([NH3+])CNC1CC1 40408418 343217892 /nfs/dbraw/zinc/21/78/92/343217892.db2.gz OLEMOBZEZNTZLB-LURJTMIESA-N 1 3 128.219 0.476 40 0 ACABHO CNCC1([NH3+])CCCCC1 40409136 343217771 /nfs/dbraw/zinc/21/77/71/343217771.db2.gz FIWUYHSUFYCUNV-UHFFFAOYSA-N 1 3 142.246 0.867 40 0 ACABHO C[NH2+]C1C[C@@H]2CC[C@H](C1)N2C 40543071 343220127 /nfs/dbraw/zinc/22/01/27/343220127.db2.gz WOPJGCHLBFCBLZ-CBLAIPOGSA-N 1 3 154.257 0.831 40 0 in-vitro ACABHO C[C@H]1CC[C@@H](N)C[N@@H+]1C 40740161 343222641 /nfs/dbraw/zinc/22/26/41/343222641.db2.gz LTXJSFOJLSNNLC-NKWVEPMBSA-N 1 3 128.219 0.428 40 0 ACABHO C[C@H]1CC[C@@H](N)C[N@H+]1C 40740161 343222642 /nfs/dbraw/zinc/22/26/42/343222642.db2.gz LTXJSFOJLSNNLC-NKWVEPMBSA-N 1 3 128.219 0.428 40 0 ACABHO C[C@H]1CC[C@H](N)C[N@@H+]1C 40740157 343222841 /nfs/dbraw/zinc/22/28/41/343222841.db2.gz LTXJSFOJLSNNLC-BQBZGAKWSA-N 1 3 128.219 0.428 40 0 ACABHO C[C@H]1CC[C@H](N)C[N@H+]1C 40740157 343222843 /nfs/dbraw/zinc/22/28/43/343222843.db2.gz LTXJSFOJLSNNLC-BQBZGAKWSA-N 1 3 128.219 0.428 40 0 ACABHO CCC[N@H+]1C[C@@H]2C[C@H](C1)C2N 47845157 343273123 /nfs/dbraw/zinc/27/31/23/343273123.db2.gz ZQMOVDOMWQBNPG-JVHMLUBASA-N 1 3 154.257 0.675 40 0 ACABHO CCCN1C[C@@H]2C[C@H](C1)C2[NH3+] 47845157 343273121 /nfs/dbraw/zinc/27/31/21/343273121.db2.gz ZQMOVDOMWQBNPG-JVHMLUBASA-N 1 3 154.257 0.675 40 0 ACABHO CCC[N@@H+]1C[C@@H]2C[C@H](C1)C2N 47845157 343273122 /nfs/dbraw/zinc/27/31/22/343273122.db2.gz ZQMOVDOMWQBNPG-JVHMLUBASA-N 1 3 154.257 0.675 40 0 ACABHO CN(C[C@H]1CC[NH2+]C1)C1CC1 51889427 343295594 /nfs/dbraw/zinc/29/55/94/343295594.db2.gz PZXVAUMLWPWDGI-QMMMGPOBSA-N 1 3 154.257 0.690 40 0 ACABHO CC(C)N(C)C[C@@H]1CC[NH2+]C1 51889381 343295612 /nfs/dbraw/zinc/29/56/12/343295612.db2.gz ZVIZQLMNGBYKLI-SECBINFHSA-N 1 3 156.273 0.936 40 0 ACABHO CN(C[C@@H]1CC[NH2+]C1)C1CC1 51889425 343295753 /nfs/dbraw/zinc/29/57/53/343295753.db2.gz PZXVAUMLWPWDGI-MRVPVSSYSA-N 1 3 154.257 0.690 40 0 ACABHO CC(C)N(C)C[C@H]1CC[NH2+]C1 51889383 343295792 /nfs/dbraw/zinc/29/57/92/343295792.db2.gz ZVIZQLMNGBYKLI-VIFPVBQESA-N 1 3 156.273 0.936 40 0 ACABHO CC[C@H]([NH3+])CNC1CCC1 52212372 343302164 /nfs/dbraw/zinc/30/21/64/343302164.db2.gz BPDSJDNWXLCNCO-ZETCQYMHSA-N 1 3 142.246 0.866 40 0 ACABHO CC[C@@H]([NH3+])CNC1CCC1 52212375 343302426 /nfs/dbraw/zinc/30/24/26/343302426.db2.gz BPDSJDNWXLCNCO-SSDOTTSWSA-N 1 3 142.246 0.866 40 0 ACABHO CC[N@H+]1C[C@@H]2CNC[C@@H](C2)C1 62709944 343377755 /nfs/dbraw/zinc/37/77/55/343377755.db2.gz DXHKWPYRKNCYPI-DTORHVGOSA-N 1 3 154.257 0.548 40 0 ACABHO CCN1C[C@@H]2C[NH2+]C[C@@H](C2)C1 62709944 343377753 /nfs/dbraw/zinc/37/77/53/343377753.db2.gz DXHKWPYRKNCYPI-DTORHVGOSA-N 1 3 154.257 0.548 40 0 ACABHO CC[N@@H+]1C[C@@H]2CNC[C@@H](C2)C1 62709944 343377757 /nfs/dbraw/zinc/37/77/57/343377757.db2.gz DXHKWPYRKNCYPI-DTORHVGOSA-N 1 3 154.257 0.548 40 0 ACABHO C[N@H+]1C[C@@H]2CNC[C@@H](C2)C1 62709940 343377827 /nfs/dbraw/zinc/37/78/27/343377827.db2.gz CSRBWSGDNSONNP-OCAPTIKFSA-N 1 3 140.230 0.158 40 0 ACABHO C[N@@H+]1C[C@@H]2CNC[C@@H](C2)C1 62709940 343377828 /nfs/dbraw/zinc/37/78/28/343377828.db2.gz CSRBWSGDNSONNP-OCAPTIKFSA-N 1 3 140.230 0.158 40 0 ACABHO CN1C[C@@H]2C[NH2+]C[C@@H](C2)C1 62709940 343377829 /nfs/dbraw/zinc/37/78/29/343377829.db2.gz CSRBWSGDNSONNP-OCAPTIKFSA-N 1 3 140.230 0.158 40 0 ACABHO C[C@@]1(CN)CCC[NH2+]C1 62862292 343383680 /nfs/dbraw/zinc/38/36/80/343383680.db2.gz IUYVVNRCBWSOPL-ZETCQYMHSA-N 1 3 128.219 0.335 40 0 ACABHO C[C@@]1(C[NH3+])CCCNC1 62862292 343383682 /nfs/dbraw/zinc/38/36/82/343383682.db2.gz IUYVVNRCBWSOPL-ZETCQYMHSA-N 1 3 128.219 0.335 40 0 ACABHO CN1CCC(C[N@H+](C)CCO)CC1 63121308 343402878 /nfs/dbraw/zinc/40/28/78/343402878.db2.gz HZLHXIRYKWXQHE-UHFFFAOYSA-N 1 3 186.299 0.252 40 0 ACABHO CN1CCC(C[N@@H+](C)CCO)CC1 63121308 343402880 /nfs/dbraw/zinc/40/28/80/343402880.db2.gz HZLHXIRYKWXQHE-UHFFFAOYSA-N 1 3 186.299 0.252 40 0 ACABHO N[C@H]1CCC[N@@H+](C2CCC2)C1 68954777 343417160 /nfs/dbraw/zinc/41/71/60/343417160.db2.gz OGSPMLPOTYMZBP-QMMMGPOBSA-N 1 3 154.257 0.962 40 0 ACABHO N[C@H]1CCC[N@H+](C2CCC2)C1 68954777 343417161 /nfs/dbraw/zinc/41/71/61/343417161.db2.gz OGSPMLPOTYMZBP-QMMMGPOBSA-N 1 3 154.257 0.962 40 0 ACABHO N[C@@H]1CCC[N@@H+](C2CCC2)C1 68954779 343417176 /nfs/dbraw/zinc/41/71/76/343417176.db2.gz OGSPMLPOTYMZBP-MRVPVSSYSA-N 1 3 154.257 0.962 40 0 ACABHO N[C@@H]1CCC[N@H+](C2CCC2)C1 68954779 343417179 /nfs/dbraw/zinc/41/71/79/343417179.db2.gz OGSPMLPOTYMZBP-MRVPVSSYSA-N 1 3 154.257 0.962 40 0 ACABHO CC(C)[C@H]([C@H](C[NH3+])CO)N(C)C 72210612 343563357 /nfs/dbraw/zinc/56/33/57/343563357.db2.gz MITVHFUHLODTFG-RKDXNWHRSA-N 1 3 174.288 0.140 40 0 ACABHO CC[C@@](C)([C@@H](C[NH3+])CO)N(C)C 72210350 343563325 /nfs/dbraw/zinc/56/33/25/343563325.db2.gz ZJVMQTUZRPMWPL-IUCAKERBSA-N 1 3 174.288 0.284 40 0 ACABHO CC(C)[C@H]([C@@H](C[NH3+])CO)N(C)C 72210610 343563335 /nfs/dbraw/zinc/56/33/35/343563335.db2.gz MITVHFUHLODTFG-DTWKUNHWSA-N 1 3 174.288 0.140 40 0 ACABHO CN(C)C1([C@@H](C[NH3+])CO)CCCC1 72210384 343563505 /nfs/dbraw/zinc/56/35/05/343563505.db2.gz GCLFZCXQOKVMLX-VIFPVBQESA-N 1 3 186.299 0.428 40 0 ACABHO CC(C)[C@@H]([C@@H](C[NH3+])CO)N(C)C 72210609 343563528 /nfs/dbraw/zinc/56/35/28/343563528.db2.gz MITVHFUHLODTFG-IUCAKERBSA-N 1 3 174.288 0.140 40 0 ACABHO CC[C@](C)([C@@H](C[NH3+])CO)N(C)C 72210351 343563700 /nfs/dbraw/zinc/56/37/00/343563700.db2.gz ZJVMQTUZRPMWPL-DTWKUNHWSA-N 1 3 174.288 0.284 40 0 ACABHO CC[C@@](C)([C@H](C[NH3+])CO)N(C)C 72210352 343563773 /nfs/dbraw/zinc/56/37/73/343563773.db2.gz ZJVMQTUZRPMWPL-BDAKNGLRSA-N 1 3 174.288 0.284 40 0 ACABHO CC(C)[C@@H]([C@H](C[NH3+])CO)N(C)C 72210611 343563789 /nfs/dbraw/zinc/56/37/89/343563789.db2.gz MITVHFUHLODTFG-BDAKNGLRSA-N 1 3 174.288 0.140 40 0 ACABHO CN(C)C1([C@H](C[NH3+])CO)CCCC1 72210385 343563798 /nfs/dbraw/zinc/56/37/98/343563798.db2.gz GCLFZCXQOKVMLX-SECBINFHSA-N 1 3 186.299 0.428 40 0 ACABHO CC[C@](C)([C@H](C[NH3+])CO)N(C)C 72210353 343563821 /nfs/dbraw/zinc/56/38/21/343563821.db2.gz ZJVMQTUZRPMWPL-RKDXNWHRSA-N 1 3 174.288 0.284 40 0 ACABHO C[N@@H+]1[C@H]2CC[C@@H]1CC1(CNCCO1)C2 76636979 343580118 /nfs/dbraw/zinc/58/01/18/343580118.db2.gz KJMZPZPZEAQKNB-ZACCUICWSA-N 1 3 196.294 0.602 40 0 ACABHO C[N@H+]1[C@H]2CC[C@@H]1CC1(CNCCO1)C2 76636979 343580120 /nfs/dbraw/zinc/58/01/20/343580120.db2.gz KJMZPZPZEAQKNB-ZACCUICWSA-N 1 3 196.294 0.602 40 0 ACABHO CN1CCC[C@H](N(CC[NH3+])C2CC2)C1 79406353 343587594 /nfs/dbraw/zinc/58/75/94/343587594.db2.gz CBJAIDZZILBYMO-NSHDSACASA-N 1 3 197.326 0.504 40 0 ACABHO CC(C)N(CC[NH3+])[C@H]1CCN(C)C1 79406251 343587607 /nfs/dbraw/zinc/58/76/07/343587607.db2.gz YQORNFZDRJFBSM-JTQLQIEISA-N 1 3 185.315 0.360 40 0 ACABHO CC(C)[N@H+](CCN)C1CCN(C)CC1 79406283 343587611 /nfs/dbraw/zinc/58/76/11/343587611.db2.gz TYNZZJRPDCNELJ-UHFFFAOYSA-N 1 3 199.342 0.750 40 0 ACABHO CC(C)[N@@H+](CCN)C1CCN(C)CC1 79406283 343587612 /nfs/dbraw/zinc/58/76/12/343587612.db2.gz TYNZZJRPDCNELJ-UHFFFAOYSA-N 1 3 199.342 0.750 40 0 ACABHO CC(C)N(CC[NH3+])[C@@H]1CCCN(C)C1 79406269 343587629 /nfs/dbraw/zinc/58/76/29/343587629.db2.gz JKMKCLSCJWBOFD-LLVKDONJSA-N 1 3 199.342 0.750 40 0 ACABHO CC(C)N(CC[NH3+])[C@H]1CCCN(C)C1 79406278 343587641 /nfs/dbraw/zinc/58/76/41/343587641.db2.gz JKMKCLSCJWBOFD-NSHDSACASA-N 1 3 199.342 0.750 40 0 ACABHO CN1CC[C@H](N(CC[NH3+])C2CC2)C1 79406327 343587734 /nfs/dbraw/zinc/58/77/34/343587734.db2.gz NZVDEINLXDVJJE-JTQLQIEISA-N 1 3 183.299 0.114 40 0 ACABHO CC(C)[N@H+](CCN)C[C@H]1CCN(C)C1 79406266 343587783 /nfs/dbraw/zinc/58/77/83/343587783.db2.gz NZMVZILCHICEJI-NSHDSACASA-N 1 3 199.342 0.607 40 0 ACABHO CC(C)[N@@H+](CCN)C[C@H]1CCN(C)C1 79406266 343587785 /nfs/dbraw/zinc/58/77/85/343587785.db2.gz NZMVZILCHICEJI-NSHDSACASA-N 1 3 199.342 0.607 40 0 ACABHO CC(C)[N@H+](CCN)C[C@@H]1CCN(C)C1 79406262 343587895 /nfs/dbraw/zinc/58/78/95/343587895.db2.gz NZMVZILCHICEJI-LLVKDONJSA-N 1 3 199.342 0.607 40 0 ACABHO CC(C)[N@@H+](CCN)C[C@@H]1CCN(C)C1 79406262 343587898 /nfs/dbraw/zinc/58/78/98/343587898.db2.gz NZMVZILCHICEJI-LLVKDONJSA-N 1 3 199.342 0.607 40 0 ACABHO C[N@@H+]1CC[C@H](CN(CCO)C2CC2)C1 79406098 343587919 /nfs/dbraw/zinc/58/79/19/343587919.db2.gz HQMZCWZUCKOTLC-JTQLQIEISA-N 1 3 198.310 0.395 40 0 ACABHO C[N@H+]1CC[C@H](CN(CCO)C2CC2)C1 79406098 343587921 /nfs/dbraw/zinc/58/79/21/343587921.db2.gz HQMZCWZUCKOTLC-JTQLQIEISA-N 1 3 198.310 0.395 40 0 ACABHO CC(C)N(CC[NH3+])[C@@H]1CCN(C)C1 79406249 343587961 /nfs/dbraw/zinc/58/79/61/343587961.db2.gz YQORNFZDRJFBSM-SNVBAGLBSA-N 1 3 185.315 0.360 40 0 ACABHO C[N@@H+]1CC[C@@H](CN(CCO)C2CC2)C1 79406101 343588082 /nfs/dbraw/zinc/58/80/82/343588082.db2.gz HQMZCWZUCKOTLC-SNVBAGLBSA-N 1 3 198.310 0.395 40 0 ACABHO C[N@H+]1CC[C@@H](CN(CCO)C2CC2)C1 79406101 343588084 /nfs/dbraw/zinc/58/80/84/343588084.db2.gz HQMZCWZUCKOTLC-SNVBAGLBSA-N 1 3 198.310 0.395 40 0 ACABHO CN(C)C[C@@H]1CCC[N@H+](CCO)C1 79418455 343588488 /nfs/dbraw/zinc/58/84/88/343588488.db2.gz OPUYKWNLRKXXEF-JTQLQIEISA-N 1 3 186.299 0.252 40 0 ACABHO CN(C)C[C@@H]1CCC[N@@H+](CCO)C1 79418455 343588490 /nfs/dbraw/zinc/58/84/90/343588490.db2.gz OPUYKWNLRKXXEF-JTQLQIEISA-N 1 3 186.299 0.252 40 0 ACABHO CN(C)C[C@H]1CCC[N@@H+](CCO)C1 79418459 343588633 /nfs/dbraw/zinc/58/86/33/343588633.db2.gz OPUYKWNLRKXXEF-SNVBAGLBSA-N 1 3 186.299 0.252 40 0 ACABHO CC(C)[C@H]([NH3+])CCN(C)C 80548450 343591787 /nfs/dbraw/zinc/59/17/87/343591787.db2.gz DHKCTLKHZKQBEY-MRVPVSSYSA-N 1 3 144.262 0.921 40 0 ACABHO CC(C)[C@@H]([NH3+])CCN(C)C 80548453 343591908 /nfs/dbraw/zinc/59/19/08/343591908.db2.gz DHKCTLKHZKQBEY-QMMMGPOBSA-N 1 3 144.262 0.921 40 0 ACABHO CN1CCc2ncc(C[NH3+])cc2C1 84308897 343633538 /nfs/dbraw/zinc/63/35/38/343633538.db2.gz XTOGFJKCUZAXJX-UHFFFAOYSA-N 1 3 177.251 0.528 40 0 ACABHO CC1CC(CN)(C[NH3+])C1 85393887 343643191 /nfs/dbraw/zinc/64/31/91/343643191.db2.gz HJNMXLCTZOMAFF-UHFFFAOYSA-N 1 3 128.219 0.320 40 0 ACABHO C[C@@H]1[NH2+]C[C@@H]2CNC[C@H]1C2 95093789 343680594 /nfs/dbraw/zinc/68/05/94/343680594.db2.gz ZDROCEAHXDPUQC-BIIVOSGPSA-N 1 3 140.230 0.204 40 0 ACABHO C[C@@H]1NC[C@@H]2C[NH2+]C[C@H]1C2 95093789 343680597 /nfs/dbraw/zinc/68/05/97/343680597.db2.gz ZDROCEAHXDPUQC-BIIVOSGPSA-N 1 3 140.230 0.204 40 0 ACABHO C[C@H]1[C@H]2C[NH2+]C[C@H](C2)CN1C 95093780 343680615 /nfs/dbraw/zinc/68/06/15/343680615.db2.gz ZOZTXSUKLSCEGM-XHNCKOQMSA-N 1 3 154.257 0.546 40 0 ACABHO C[C@H]1[C@H]2CNC[C@H](C2)C[N@@H+]1C 95093780 343680617 /nfs/dbraw/zinc/68/06/17/343680617.db2.gz ZOZTXSUKLSCEGM-XHNCKOQMSA-N 1 3 154.257 0.546 40 0 ACABHO C[C@H]1[C@H]2CNC[C@H](C2)C[N@H+]1C 95093780 343680619 /nfs/dbraw/zinc/68/06/19/343680619.db2.gz ZOZTXSUKLSCEGM-XHNCKOQMSA-N 1 3 154.257 0.546 40 0 ACABHO C[C@H]1[NH2+]C[C@@H]2CNC[C@H]1C2 95093788 343680782 /nfs/dbraw/zinc/68/07/82/343680782.db2.gz ZDROCEAHXDPUQC-GJMOJQLCSA-N 1 3 140.230 0.204 40 0 ACABHO C[C@H]1NC[C@@H]2C[NH2+]C[C@H]1C2 95093788 343680785 /nfs/dbraw/zinc/68/07/85/343680785.db2.gz ZDROCEAHXDPUQC-GJMOJQLCSA-N 1 3 140.230 0.204 40 0 ACABHO C[N@@H+]1CCC[C@@H](n2cc(CN)nn2)C1 95096498 343681638 /nfs/dbraw/zinc/68/16/38/343681638.db2.gz OKSNSXDUJCSEMZ-SECBINFHSA-N 1 3 195.270 0.004 40 0 ACABHO C[N@H+]1CCC[C@@H](n2cc(CN)nn2)C1 95096498 343681640 /nfs/dbraw/zinc/68/16/40/343681640.db2.gz OKSNSXDUJCSEMZ-SECBINFHSA-N 1 3 195.270 0.004 40 0 ACABHO CN1CCC[C@H](OC2CC[NH2+]CC2)C1 95097315 343681906 /nfs/dbraw/zinc/68/19/06/343681906.db2.gz ZVGFNLJZYIDKRL-NSHDSACASA-N 1 3 198.310 0.849 40 0 ACABHO CN1CCC[C@H](O[C@@H]2CC[NH2+]C2)C1 95097311 343681924 /nfs/dbraw/zinc/68/19/24/343681924.db2.gz XIVNNKOFRKWACO-ZJUUUORDSA-N 1 3 184.283 0.459 40 0 ACABHO C[NH+](C)C[C@@H]1[C@H](N)C1(C)C 96509624 343697245 /nfs/dbraw/zinc/69/72/45/343697245.db2.gz VJZIVPJSGVTXSZ-RQJHMYQMSA-N 1 3 142.246 0.531 40 0 ACABHO CN(C)C[C@@H]1[C@H]([NH3+])C1(C)C 96509624 343697247 /nfs/dbraw/zinc/69/72/47/343697247.db2.gz VJZIVPJSGVTXSZ-RQJHMYQMSA-N 1 3 142.246 0.531 40 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/nfs/dbraw/zinc/69/84/85/343698485.db2.gz ZNGYJXGOJHJRGI-UHFFFAOYSA-N 1 3 199.342 0.624 40 0 ACABHO CCCCN1CCN(C[C@@H](C)[NH3+])CC1 96523930 343698553 /nfs/dbraw/zinc/69/85/53/343698553.db2.gz GXONJZCVADESOI-LLVKDONJSA-N 1 3 199.342 0.751 40 0 ACABHO CCCN1CCOC2(CC[NH2+]CC2)C1 96531550 343699460 /nfs/dbraw/zinc/69/94/60/343699460.db2.gz QGTAJVLZVQZWAB-UHFFFAOYSA-N 1 3 198.310 0.851 40 0 ACABHO CC(C)N1CCOC2(CC[NH2+]CC2)C1 96531581 343699495 /nfs/dbraw/zinc/69/94/95/343699495.db2.gz ZFXQLMTUVSCNFB-UHFFFAOYSA-N 1 3 198.310 0.849 40 0 ACABHO CN1CCC[C@@H](O[C@H]2CC[NH2+]C2)C1 109689252 343753190 /nfs/dbraw/zinc/75/31/90/343753190.db2.gz XIVNNKOFRKWACO-VHSXEESVSA-N 1 3 184.283 0.459 40 0 ACABHO C[C@H]1[C@@H]2C[NH2+]C[C@@H](C2)CN1C 109325043 343753262 /nfs/dbraw/zinc/75/32/62/343753262.db2.gz ZOZTXSUKLSCEGM-YIZRAAEISA-N 1 3 154.257 0.546 40 0 ACABHO C[C@H]1[C@@H]2CNC[C@@H](C2)C[N@@H+]1C 109325043 343753264 /nfs/dbraw/zinc/75/32/64/343753264.db2.gz ZOZTXSUKLSCEGM-YIZRAAEISA-N 1 3 154.257 0.546 40 0 ACABHO C[C@H]1[C@@H]2CNC[C@@H](C2)C[N@H+]1C 109325043 343753265 /nfs/dbraw/zinc/75/32/65/343753265.db2.gz ZOZTXSUKLSCEGM-YIZRAAEISA-N 1 3 154.257 0.546 40 0 ACABHO CN1CCC[C@H](O[C@H]2CC[NH2+]C2)C1 109689247 343753387 /nfs/dbraw/zinc/75/33/87/343753387.db2.gz XIVNNKOFRKWACO-UWVGGRQHSA-N 1 3 184.283 0.459 40 0 ACABHO C1CCC2(CCNCC2)[NH2+]C1 117127998 343772006 /nfs/dbraw/zinc/77/20/06/343772006.db2.gz XLTAYZVSYHTRHI-UHFFFAOYSA-N 1 3 154.257 0.882 40 0 ACABHO CC(CN)(C[NH3+])c1ccccc1 165782512 344269359 /nfs/dbraw/zinc/26/93/59/344269359.db2.gz YFNDSJUHASFIQG-UHFFFAOYSA-N 1 3 164.252 0.862 40 0 ACABHO C[C@H]1[NH2+]C[C@H]2CNC[C@@H]1C2 216534399 344398146 /nfs/dbraw/zinc/39/81/46/344398146.db2.gz ZDROCEAHXDPUQC-PRJMDXOYSA-N 1 3 140.230 0.204 40 0 ACABHO C[C@H]1NC[C@H]2C[NH2+]C[C@@H]1C2 216534399 344398147 /nfs/dbraw/zinc/39/81/47/344398147.db2.gz ZDROCEAHXDPUQC-PRJMDXOYSA-N 1 3 140.230 0.204 40 0 ACABHO CC[C@@H](O)CNC[C@H]1CCC[NH2+]C1 216615834 344398398 /nfs/dbraw/zinc/39/83/98/344398398.db2.gz ULJHHQKEXXEQEX-VHSXEESVSA-N 1 3 186.299 0.347 40 0 ACABHO CC[C@@H](O)C[NH2+]C[C@H]1CCCNC1 216615834 344398399 /nfs/dbraw/zinc/39/83/99/344398399.db2.gz ULJHHQKEXXEQEX-VHSXEESVSA-N 1 3 186.299 0.347 40 0 ACABHO CC[C@H](O)C[NH2+]C[C@@H]1CCCNC1 216615794 344398412 /nfs/dbraw/zinc/39/84/12/344398412.db2.gz ULJHHQKEXXEQEX-ZJUUUORDSA-N 1 3 186.299 0.347 40 0 ACABHO CC[C@H](O)CNC[C@H]1CCC[NH2+]C1 216615882 344398460 /nfs/dbraw/zinc/39/84/60/344398460.db2.gz ULJHHQKEXXEQEX-UWVGGRQHSA-N 1 3 186.299 0.347 40 0 ACABHO CC[C@H](O)C[NH2+]C[C@H]1CCCNC1 216615882 344398463 /nfs/dbraw/zinc/39/84/63/344398463.db2.gz ULJHHQKEXXEQEX-UWVGGRQHSA-N 1 3 186.299 0.347 40 0 ACABHO CC[C@@H](O)CNC[C@@H]1CCC[NH2+]C1 216615754 344398654 /nfs/dbraw/zinc/39/86/54/344398654.db2.gz ULJHHQKEXXEQEX-NXEZZACHSA-N 1 3 186.299 0.347 40 0 ACABHO CC[C@@H](O)C[NH2+]C[C@@H]1CCCNC1 216615754 344398656 /nfs/dbraw/zinc/39/86/56/344398656.db2.gz ULJHHQKEXXEQEX-NXEZZACHSA-N 1 3 186.299 0.347 40 0 ACABHO C[NH+](C)CCNc1ccncc1CN 217525469 344402667 /nfs/dbraw/zinc/40/26/67/344402667.db2.gz UJOVECUXMBYGSS-UHFFFAOYSA-N 1 3 194.282 0.514 40 0 ACABHO CN(C)CC[NH2+][C@H]1CCC[C@H]1N 218872537 344417243 /nfs/dbraw/zinc/41/72/43/344417243.db2.gz AWXXKZQYMORDEE-BDAKNGLRSA-N 1 3 171.288 0.017 40 0 ACABHO CN(C)CCN[C@H]1CCC[C@H]1[NH3+] 218872537 344417246 /nfs/dbraw/zinc/41/72/46/344417246.db2.gz AWXXKZQYMORDEE-BDAKNGLRSA-N 1 3 171.288 0.017 40 0 ACABHO CN(C)CC[NH2+][C@H]1CCCC[C@@H]1N 218855587 344417258 /nfs/dbraw/zinc/41/72/58/344417258.db2.gz MFIPDOLJJXKMDS-UWVGGRQHSA-N 1 3 185.315 0.408 40 0 ACABHO CN(C)CCN[C@H]1CCCC[C@@H]1[NH3+] 218855587 344417261 /nfs/dbraw/zinc/41/72/61/344417261.db2.gz MFIPDOLJJXKMDS-UWVGGRQHSA-N 1 3 185.315 0.408 40 0 ACABHO CN(C)CC[NH2+][C@@H]1CCC[C@@H]1N 218872357 344417457 /nfs/dbraw/zinc/41/74/57/344417457.db2.gz AWXXKZQYMORDEE-DTWKUNHWSA-N 1 3 171.288 0.017 40 0 ACABHO CN(C)CCN[C@@H]1CCC[C@@H]1[NH3+] 218872357 344417458 /nfs/dbraw/zinc/41/74/58/344417458.db2.gz AWXXKZQYMORDEE-DTWKUNHWSA-N 1 3 171.288 0.017 40 0 ACABHO CN(C)CC[NH2+][C@@H]1CCCC[C@H]1N 218855660 344417519 /nfs/dbraw/zinc/41/75/19/344417519.db2.gz MFIPDOLJJXKMDS-NXEZZACHSA-N 1 3 185.315 0.408 40 0 ACABHO CN(C)CCN[C@@H]1CCCC[C@H]1[NH3+] 218855660 344417520 /nfs/dbraw/zinc/41/75/20/344417520.db2.gz MFIPDOLJJXKMDS-NXEZZACHSA-N 1 3 185.315 0.408 40 0 ACABHO CN(C)CC[NH2+][C@@H]1CCCC[C@@H]1N 218855506 344417543 /nfs/dbraw/zinc/41/75/43/344417543.db2.gz MFIPDOLJJXKMDS-VHSXEESVSA-N 1 3 185.315 0.408 40 0 ACABHO CN(C)CCN[C@@H]1CCCC[C@@H]1[NH3+] 218855506 344417544 /nfs/dbraw/zinc/41/75/44/344417544.db2.gz MFIPDOLJJXKMDS-VHSXEESVSA-N 1 3 185.315 0.408 40 0 ACABHO CC[C@@H]1C[NH2+][C@H](CCN)C1 225751604 344485660 /nfs/dbraw/zinc/48/56/60/344485660.db2.gz XSNSDFMWDHFAQK-JGVFFNPUSA-N 1 3 142.246 0.723 40 0 ACABHO CC1(C)C[C@](C)([NH3+])C[C@H]1N 225753142 344485698 /nfs/dbraw/zinc/48/56/98/344485698.db2.gz TWEUKQNOQDWCMM-HTRCEHHLSA-N 1 3 142.246 0.851 40 0 ACABHO CC1(C)C[C@@](C)([NH3+])C[C@@H]1N 225753077 344485758 /nfs/dbraw/zinc/48/57/58/344485758.db2.gz TWEUKQNOQDWCMM-XPUUQOCRSA-N 1 3 142.246 0.851 40 0 ACABHO NCC[C@H]1C[C@H]2CCC[C@@H]2[NH2+]1 225751813 344485770 /nfs/dbraw/zinc/48/57/70/344485770.db2.gz MLVCHJBYNYVFCR-VGMNWLOBSA-N 1 3 154.257 0.866 40 0 ACABHO CC1(C)C[C@@](C)([NH3+])C[C@H]1N 225753117 344485784 /nfs/dbraw/zinc/48/57/84/344485784.db2.gz TWEUKQNOQDWCMM-SVRRBLITSA-N 1 3 142.246 0.851 40 0 ACABHO NCC[C@H]1C[C@@H]2CCC[C@@H]2[NH2+]1 225751781 344485800 /nfs/dbraw/zinc/48/58/00/344485800.db2.gz MLVCHJBYNYVFCR-CIUDSAMLSA-N 1 3 154.257 0.866 40 0 ACABHO CC1(C)[C@@H](N)C[C@@H]1[NH3+] 225753999 344485861 /nfs/dbraw/zinc/48/58/61/344485861.db2.gz NAPNCZAANQXDFO-WHFBIAKZSA-N 1 3 114.192 0.071 40 0 ACABHO CC1(C)[C@@H]([NH3+])C[C@H]1N 225754025 344485872 /nfs/dbraw/zinc/48/58/72/344485872.db2.gz NAPNCZAANQXDFO-SYDPRGILSA-N 1 3 114.192 0.071 40 0 ACABHO CC1(C)[C@@H](N)C[C@H]1[NH3+] 225754025 344485874 /nfs/dbraw/zinc/48/58/74/344485874.db2.gz NAPNCZAANQXDFO-SYDPRGILSA-N 1 3 114.192 0.071 40 0 ACABHO CC1(C)C[C@](C)([NH3+])C[C@@H]1N 225753095 344485878 /nfs/dbraw/zinc/48/58/78/344485878.db2.gz TWEUKQNOQDWCMM-POYBYMJQSA-N 1 3 142.246 0.851 40 0 ACABHO C[C@H]1CC[C@@H](CCN)[NH2+]1 225751452 344485928 /nfs/dbraw/zinc/48/59/28/344485928.db2.gz HIFRDPONQUIBSC-BQBZGAKWSA-N 1 3 128.219 0.476 40 0 ACABHO CC[C@H]1C[NH2+][C@H](CCN)C1 225751635 344485962 /nfs/dbraw/zinc/48/59/62/344485962.db2.gz XSNSDFMWDHFAQK-HTQZYQBOSA-N 1 3 142.246 0.723 40 0 ACABHO C[C@H]1CC[C@H](CCN)[NH2+]1 225751506 344485998 /nfs/dbraw/zinc/48/59/98/344485998.db2.gz HIFRDPONQUIBSC-NKWVEPMBSA-N 1 3 128.219 0.476 40 0 ACABHO CC[C@H]1C[NH2+][C@@H](CCN)C1 225751574 344486031 /nfs/dbraw/zinc/48/60/31/344486031.db2.gz XSNSDFMWDHFAQK-SFYZADRCSA-N 1 3 142.246 0.723 40 0 ACABHO CN(C)[C@H]1C[C@H]([NH3+])C1 238300512 344799419 /nfs/dbraw/zinc/79/94/19/344799419.db2.gz JNMHKIHUTNBSJN-OLQVQODUSA-N 1 3 114.192 0.038 40 0 ACABHO C[C@H]1C[C@H](N)C[C@@H](C)[NH2+]1 238853098 344823645 /nfs/dbraw/zinc/82/36/45/344823645.db2.gz IKDRFLLJMCXTOB-KVSKUHBBSA-N 1 3 128.219 0.474 40 0 ACABHO C[C@H]1C[C@H]([NH3+])C[C@@H](C)N1 238853098 344823647 /nfs/dbraw/zinc/82/36/47/344823647.db2.gz IKDRFLLJMCXTOB-KVSKUHBBSA-N 1 3 128.219 0.474 40 0 ACABHO C[C@H]1C[C@H]([NH3+])C[C@@H](C)N1C 242390209 344824764 /nfs/dbraw/zinc/82/47/64/344824764.db2.gz AEQIISCRAPOKNR-RNLVFQAGSA-N 1 3 142.246 0.816 40 0 ACABHO N[C@@H]1CCC[C@@H]2[NH2+]CCC[C@@H]21 247637501 344826407 /nfs/dbraw/zinc/82/64/07/344826407.db2.gz FGENKZYTIJQYAF-HLTSFMKQSA-N 1 3 154.257 0.866 40 0 ACABHO CC(C)[C@H]1CN(C)CC[C@H]1[NH3+] 251351593 344852691 /nfs/dbraw/zinc/85/26/91/344852691.db2.gz BOHPLKIHDKSUEO-RKDXNWHRSA-N 1 3 156.273 0.921 40 0 ACABHO O[C@H](CNC1CC1)C[NH+]1CCCCC1 34978489 351446923 /nfs/dbraw/zinc/44/69/23/351446923.db2.gz WVLFBGBLHWMOPR-LLVKDONJSA-N 1 3 198.310 0.585 40 0 ACABHO CC[C@@H](C)[C@H](N)C[NH3+] 35676914 351451830 /nfs/dbraw/zinc/45/18/30/351451830.db2.gz RZPLEXWIJYXQKX-PHDIDXHHSA-N 1 3 116.208 0.319 40 0 ACABHO CC[C@@H](C)[C@@H](N)C[NH3+] 35676916 351452439 /nfs/dbraw/zinc/45/24/39/351452439.db2.gz RZPLEXWIJYXQKX-RITPCOANSA-N 1 3 116.208 0.319 40 0 ACABHO C[C@@H]1C[N@H+](C)[C@H](C)C[C@@H]1NCCO 36908509 351459528 /nfs/dbraw/zinc/45/95/28/351459528.db2.gz BWJLFQKKMQMOMN-BBBLOLIVSA-N 1 3 186.299 0.297 40 0 ACABHO C[C@@H]1C[N@@H+](C)[C@H](C)C[C@@H]1NCCO 36908509 351459530 /nfs/dbraw/zinc/45/95/30/351459530.db2.gz BWJLFQKKMQMOMN-BBBLOLIVSA-N 1 3 186.299 0.297 40 0 ACABHO C[C@@H]1C[N@H+](C)[C@H](C)C[C@H]1NCCO 36908511 351459641 /nfs/dbraw/zinc/45/96/41/351459641.db2.gz BWJLFQKKMQMOMN-OPRDCNLKSA-N 1 3 186.299 0.297 40 0 ACABHO C[C@@H]1C[N@@H+](C)[C@H](C)C[C@H]1NCCO 36908511 351459644 /nfs/dbraw/zinc/45/96/44/351459644.db2.gz BWJLFQKKMQMOMN-OPRDCNLKSA-N 1 3 186.299 0.297 40 0 ACABHO O[C@H](CNC1CC1)C[NH+]1CCCC1 36949162 351461105 /nfs/dbraw/zinc/46/11/05/351461105.db2.gz CIYJPDPQKFXHBX-SNVBAGLBSA-N 1 3 184.283 0.195 40 0 ACABHO CCN(CC)CCC[NH2+]C[C@@H](C)O 37687803 351470853 /nfs/dbraw/zinc/47/08/53/351470853.db2.gz NAHDFOCXJZUOMA-SNVBAGLBSA-N 1 3 188.315 0.689 40 0 ACABHO CCN(CC)CCC[NH2+]C[C@H](C)O 37687804 351471175 /nfs/dbraw/zinc/47/11/75/351471175.db2.gz NAHDFOCXJZUOMA-JTQLQIEISA-N 1 3 188.315 0.689 40 0 ACABHO CC(C)([NH3+])CNC1CC1 40926067 351512964 /nfs/dbraw/zinc/51/29/64/351512964.db2.gz KANTYKBPHZJYFQ-UHFFFAOYSA-N 1 3 128.219 0.476 40 0 in-vitro ACABHO c1cc(N2C[C@@H]3C[NH2+]C[C@@H]3C2)ccn1 40972752 351513440 /nfs/dbraw/zinc/51/34/40/351513440.db2.gz MKKULLXQKJMACD-AOOOYVTPSA-N 1 3 189.262 0.737 40 0 ACABHO c1cc(N2C[C@@H]3C[NH2+]C[C@H]3C2)ccn1 40972754 351513595 /nfs/dbraw/zinc/51/35/95/351513595.db2.gz MKKULLXQKJMACD-UWVGGRQHSA-N 1 3 189.262 0.737 40 0 ACABHO CC(C)CN1C[C@@H]2C[C@H](C1)C2[NH3+] 47845170 351545690 /nfs/dbraw/zinc/54/56/90/351545690.db2.gz RKQCXMXBSOJGHN-ULKQDVFKSA-N 1 3 168.284 0.921 40 0 ACABHO C[C@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1[NH3+] 49693995 351548818 /nfs/dbraw/zinc/54/88/18/351548818.db2.gz YPBOFUPYTPWEQK-DCAQKATOSA-N 1 3 198.310 0.835 40 0 ACABHO O[C@H]1CCCC[C@@H]1[NH2+]C1CCNCC1 52001664 351562069 /nfs/dbraw/zinc/56/20/69/351562069.db2.gz UNARILAXECBSHT-QWRGUYRKSA-N 1 3 198.310 0.632 40 0 ACABHO O[C@H]1CCCC[C@@H]1NC1CC[NH2+]CC1 52001664 351562072 /nfs/dbraw/zinc/56/20/72/351562072.db2.gz UNARILAXECBSHT-QWRGUYRKSA-N 1 3 198.310 0.632 40 0 ACABHO O[C@@H]1CCCC[C@@H]1[NH2+]C1CCNCC1 52001666 351562084 /nfs/dbraw/zinc/56/20/84/351562084.db2.gz UNARILAXECBSHT-WDEREUQCSA-N 1 3 198.310 0.632 40 0 ACABHO O[C@@H]1CCCC[C@@H]1NC1CC[NH2+]CC1 52001666 351562086 /nfs/dbraw/zinc/56/20/86/351562086.db2.gz UNARILAXECBSHT-WDEREUQCSA-N 1 3 198.310 0.632 40 0 ACABHO O[C@@H]1CCCC[C@H]1[NH2+]C1CCNCC1 52001661 351562533 /nfs/dbraw/zinc/56/25/33/351562533.db2.gz UNARILAXECBSHT-GHMZBOCLSA-N 1 3 198.310 0.632 40 0 ACABHO O[C@@H]1CCCC[C@H]1NC1CC[NH2+]CC1 52001661 351562538 /nfs/dbraw/zinc/56/25/38/351562538.db2.gz UNARILAXECBSHT-GHMZBOCLSA-N 1 3 198.310 0.632 40 0 ACABHO O[C@H]1CCCC[C@H]1[NH2+]C1CCNCC1 52001659 351562948 /nfs/dbraw/zinc/56/29/48/351562948.db2.gz UNARILAXECBSHT-MNOVXSKESA-N 1 3 198.310 0.632 40 0 ACABHO O[C@H]1CCCC[C@H]1NC1CC[NH2+]CC1 52001659 351562953 /nfs/dbraw/zinc/56/29/53/351562953.db2.gz UNARILAXECBSHT-MNOVXSKESA-N 1 3 198.310 0.632 40 0 ACABHO CC(C)CN1CCN(C[C@H](C)[NH3+])CC1 55078624 351577219 /nfs/dbraw/zinc/57/72/19/351577219.db2.gz LBKZKWBFZRPYNA-NSHDSACASA-N 1 3 199.342 0.607 40 0 ACABHO CC(C)CN1CCN(C[C@@H](C)[NH3+])CC1 55078620 351577240 /nfs/dbraw/zinc/57/72/40/351577240.db2.gz LBKZKWBFZRPYNA-LLVKDONJSA-N 1 3 199.342 0.607 40 0 ACABHO [NH3+]C1[C@H]2CC3C[C@@H]1CN(C3)C2 68576967 351595939 /nfs/dbraw/zinc/59/59/39/351595939.db2.gz KBANJTYDXMCGKU-VGKQMMLZSA-N 1 3 152.241 0.285 40 0 ACABHO C[C@@H]1[NH2+]C[C@H]2CNC[C@@H]1C2 216534354 351788323 /nfs/dbraw/zinc/78/83/23/351788323.db2.gz ZDROCEAHXDPUQC-RNJXMRFFSA-N 1 3 140.230 0.204 40 0 ACABHO C[C@@H]1NC[C@H]2C[NH2+]C[C@@H]1C2 216534354 351788325 /nfs/dbraw/zinc/78/83/25/351788325.db2.gz ZDROCEAHXDPUQC-RNJXMRFFSA-N 1 3 140.230 0.204 40 0 ACABHO C[C@@H]1[C@@H]2C[NH2+]C[C@@H](C2)CN1C 216534167 351788430 /nfs/dbraw/zinc/78/84/30/351788430.db2.gz ZOZTXSUKLSCEGM-HLTSFMKQSA-N 1 3 154.257 0.546 40 0 ACABHO C[C@@H]1[C@@H]2CNC[C@@H](C2)C[N@@H+]1C 216534167 351788432 /nfs/dbraw/zinc/78/84/32/351788432.db2.gz ZOZTXSUKLSCEGM-HLTSFMKQSA-N 1 3 154.257 0.546 40 0 ACABHO C[C@@H]1[C@@H]2CNC[C@@H](C2)C[N@H+]1C 216534167 351788436 /nfs/dbraw/zinc/78/84/36/351788436.db2.gz ZOZTXSUKLSCEGM-HLTSFMKQSA-N 1 3 154.257 0.546 40 0 ACABHO CN(C)CCN1CC[NH2+][C@@H]2CCC[C@@H]21 225715738 351798099 /nfs/dbraw/zinc/79/80/99/351798099.db2.gz JOQAZVHMACWVIE-MNOVXSKESA-N 1 3 197.326 0.374 40 0 ACABHO CC1(C)[C@H](N)C[C@H]1[NH3+] 225754054 351798949 /nfs/dbraw/zinc/79/89/49/351798949.db2.gz NAPNCZAANQXDFO-RFZPGFLSSA-N 1 3 114.192 0.071 40 0 ACABHO C[C@@H]1CC[C@H](CCN)[NH2+]1 225751480 351798956 /nfs/dbraw/zinc/79/89/56/351798956.db2.gz HIFRDPONQUIBSC-RNFRBKRXSA-N 1 3 128.219 0.476 40 0 ACABHO CN(C)CCN1CC[NH2+][C@H]2CCC[C@@H]21 225715762 351799008 /nfs/dbraw/zinc/79/90/08/351799008.db2.gz JOQAZVHMACWVIE-QWRGUYRKSA-N 1 3 197.326 0.374 40 0 ACABHO CC1(C)[C@@H]([NH3+])CCC[C@H]1N 242677146 351828763 /nfs/dbraw/zinc/82/87/63/351828763.db2.gz TUFBBHLEPHARON-KNVOCYPGSA-N 1 3 142.246 0.851 40 0 ACABHO CC1(C)[C@@H](N)CCC[C@H]1[NH3+] 242677146 351828766 /nfs/dbraw/zinc/82/87/66/351828766.db2.gz TUFBBHLEPHARON-KNVOCYPGSA-N 1 3 142.246 0.851 40 0 ACABHO CC1(C)[C@@H](N)CCC[C@@H]1[NH3+] 242677145 351828919 /nfs/dbraw/zinc/82/89/19/351828919.db2.gz TUFBBHLEPHARON-BQBZGAKWSA-N 1 3 142.246 0.851 40 0 ACABHO OC1(C[N@@H+]2CCCNCC2)CCC1 575595692 352855935 /nfs/dbraw/zinc/85/59/35/352855935.db2.gz TXKIPLUDEKJAMD-UHFFFAOYSA-N 1 3 184.283 0.197 40 0 ACABHO OC1(C[N@H+]2CCCNCC2)CCC1 575595692 352855936 /nfs/dbraw/zinc/85/59/36/352855936.db2.gz TXKIPLUDEKJAMD-UHFFFAOYSA-N 1 3 184.283 0.197 40 0 ACABHO CC1(C)[C@H]2CC[C@](N)(C2)[C@@H]1[NH3+] 19370043 371625460 /nfs/dbraw/zinc/62/54/60/371625460.db2.gz QBNSDCDYOGZSDP-OOZYFLPDSA-N 1 3 154.257 0.851 40 0 ACABHO NCc1cccc(NC(N)=[NH2+])c1 59673485 371638769 /nfs/dbraw/zinc/63/87/69/371638769.db2.gz WULVAFIGHJBILA-UHFFFAOYSA-N 1 3 164.212 0.451 40 0 ACABHO C[NH+](C)CCNc1ncccc1CN 41206867 409345617 /nfs/dbraw/zinc/34/56/17/409345617.db2.gz TVHJBCJLQNFQLT-UHFFFAOYSA-N 1 3 194.282 0.514 40 0 ACABHO [NH3+]CC1CCC(N2CCOCC2)CC1 74237035 573271819 /nfs/dbraw/zinc/27/18/19/573271819.db2.gz BMQRLAIVNNCUFG-UHFFFAOYSA-N 1 3 198.310 0.836 40 0 ACABHO C1CC1C[N@@H+]1CCC2(CNC2)C1 306135857 518380776 /nfs/dbraw/zinc/38/07/76/518380776.db2.gz PDBPXAFDPHCUGL-UHFFFAOYSA-N 1 3 166.268 0.692 40 0 ACABHO C1CC1C[N@H+]1CCC2(CNC2)C1 306135857 518380780 /nfs/dbraw/zinc/38/07/80/518380780.db2.gz PDBPXAFDPHCUGL-UHFFFAOYSA-N 1 3 166.268 0.692 40 0 ACABHO C1CC1CN1CCC2(C[NH2+]C2)C1 306135857 518380787 /nfs/dbraw/zinc/38/07/87/518380787.db2.gz PDBPXAFDPHCUGL-UHFFFAOYSA-N 1 3 166.268 0.692 40 0 ACABHO C1CC([NH2+]CC2CCOCC2)CCN1 82544295 1224177770 /nfs/dbraw/zinc/17/77/70/1224177770.db2.gz QSFOSKIPUTVUHC-UHFFFAOYSA-N 1 3 198.310 0.755 40 0 ACABHO CCC[C@@H]1CCNC[C@@H]1[NH3+] 213612077 1224216472 /nfs/dbraw/zinc/21/64/72/1224216472.db2.gz UHZILVTUWDMWDC-SFYZADRCSA-N 1 3 142.246 0.723 40 0 ACABHO [NH3+]C[C@H]1[C@@H]2CN(CCF)C[C@H]12 306137977 527220769 /nfs/dbraw/zinc/22/07/69/527220769.db2.gz RLRYUSJKXCIFQC-WHUPJOBBSA-N 1 3 158.220 0.092 40 0 ACABHO [NH3+]C[C@@H]1[C@@H]2CN(CCF)C[C@@H]21 306137976 527241843 /nfs/dbraw/zinc/24/18/43/527241843.db2.gz RLRYUSJKXCIFQC-RNLVFQAGSA-N 1 3 158.220 0.092 40 0 ACABHO Nc1ccnc(N2CC[NH2+]CC2)c1 50607458 527535037 /nfs/dbraw/zinc/53/50/37/527535037.db2.gz JQXJHLNATIXDLV-UHFFFAOYSA-N 1 3 178.239 0.073 40 0 ACABHO Nc1cc[nH+]cc1N1CCNCC1 62152999 527535647 /nfs/dbraw/zinc/53/56/47/527535647.db2.gz OPGSGWQRAGOEQU-UHFFFAOYSA-N 1 3 178.239 0.073 40 0 ACABHO