smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C(=O)N[C@H]1CCC[NH2+]C1 238358349 582460230 /nfs/dbraw/zinc/46/02/30/582460230.db2.gz VPKCGFJPQRCMEG-LURJTMIESA-N 1 0 186.211 -0.972 50 0 ABAARO COC(=O)C(=O)N[C@@H]1CCC[NH2+]C1 238358266 582459611 /nfs/dbraw/zinc/45/96/11/582459611.db2.gz VPKCGFJPQRCMEG-ZCFIWIBFSA-N 1 0 186.211 -0.972 50 0 ABAARO C[C@H]1CN(c2nnnn2C)[C@@H](C)C[NH2+]1 6416746 582664281 /nfs/dbraw/zinc/66/42/81/582664281.db2.gz IKTQETUQRPJWQA-BQBZGAKWSA-N 1 0 196.258 -0.603 50 0 ABAARO C[C@H]1C[NH2+][C@H](C)CN1c1nnnn1C 6416742 582664317 /nfs/dbraw/zinc/66/43/17/582664317.db2.gz IKTQETUQRPJWQA-RQJHMYQMSA-N 1 0 196.258 -0.603 50 0 ABAARO C[C@@H]1CN(c2nnnn2C)[C@H](C)C[NH2+]1 6409694 582664342 /nfs/dbraw/zinc/66/43/42/582664342.db2.gz IKTQETUQRPJWQA-RNFRBKRXSA-N 1 0 196.258 -0.603 50 0 ABAARO CN1C[C@@H]2[NH2+]CCO[C@H]2C1 200486546 582693686 /nfs/dbraw/zinc/69/36/86/582693686.db2.gz HBQXTZXLQBSTCJ-BQBZGAKWSA-N 1 0 142.202 -0.711 50 0 ABAARO COC(=O)C1(NCC[NH3+])CCC1 757122055 582942657 /nfs/dbraw/zinc/94/26/57/582942657.db2.gz UATYVZRODMOTCF-UHFFFAOYSA-N 1 0 172.228 -0.370 50 0 ABAARO Cc1cc(=O)[nH]c(N2CC([NH3+])C2)n1 757175547 582949340 /nfs/dbraw/zinc/94/93/40/582949340.db2.gz JFFIETWCJALSJU-UHFFFAOYSA-N 1 0 180.211 -0.362 50 0 ABAARO Nc1cc(=O)[nH]c(C2C[NH2+]C2)n1 757174998 582949427 /nfs/dbraw/zinc/94/94/27/582949427.db2.gz GRFCULJLAKDRHU-UHFFFAOYSA-N 1 0 166.184 -0.549 50 0 ABAARO CN(CCO)c1ccc(C[NH3+])nc1 122379193 583339721 /nfs/dbraw/zinc/33/97/21/583339721.db2.gz LVRNCOIQDQUYHS-UHFFFAOYSA-N 1 0 181.239 -0.031 50 0 ABAARO CNC(=O)OC1C[NH2+]C1 125437766 583384220 /nfs/dbraw/zinc/38/42/20/583384220.db2.gz FWKZXDXFGJTECF-UHFFFAOYSA-N 1 0 130.147 -0.686 50 0 ABAARO C[C@@H]([NH3+])C1CS(=O)(=O)C1 213714306 583459534 /nfs/dbraw/zinc/45/95/34/583459534.db2.gz SKQUKHXPIUMZSM-SCSAIBSYSA-N 1 0 149.215 -0.622 50 0 ABAARO C[C@H]([NH3+])C1CS(=O)(=O)C1 213714251 583459752 /nfs/dbraw/zinc/45/97/52/583459752.db2.gz SKQUKHXPIUMZSM-BYPYZUCNSA-N 1 0 149.215 -0.622 50 0 ABAARO COC(=O)[C@@]1(O)CCC[C@H]1[NH3+] 216185671 583483313 /nfs/dbraw/zinc/48/33/13/583483313.db2.gz CSVKYZFRFORDHB-IYSWYEEDSA-N 1 0 159.185 -0.598 50 0 ABAARO OC1CC[NH+](CCn2nccn2)CC1 828631086 583513499 /nfs/dbraw/zinc/51/34/99/583513499.db2.gz RRPWLIIFEPHHOB-UHFFFAOYSA-N 1 0 196.254 -0.265 50 0 ABAARO C[C@H]1COC[C@@H]1[NH3+] 76570055 490023518 /nfs/dbraw/zinc/02/35/18/490023518.db2.gz YGAMXHGNEOFJNN-WHFBIAKZSA-N 1 0 101.149 -0.020 50 0 ABAARO C[C@H](O)C[N@H+](C)[C@@H](C)CO 124540980 490030938 /nfs/dbraw/zinc/03/09/38/490030938.db2.gz BSMNFSOFRLILHX-BQBZGAKWSA-N 1 0 147.218 -0.320 50 0 ABAARO C[C@@H](CO)[N@@H+](C)C[C@@H](C)O 124541167 490031092 /nfs/dbraw/zinc/03/10/92/490031092.db2.gz BSMNFSOFRLILHX-NKWVEPMBSA-N 1 0 147.218 -0.320 50 0 ABAARO C[NH2+]CC(=O)N1CCC(O)CC1 19426797 491020956 /nfs/dbraw/zinc/02/09/56/491020956.db2.gz RTLYKDWTLXRDJX-UHFFFAOYSA-N 1 0 172.228 -0.811 50 0 ABAARO C[C@H]1CN(c2nnnn2C)[C@H](C)C[NH2+]1 3716192 491020935 /nfs/dbraw/zinc/02/09/35/491020935.db2.gz IKTQETUQRPJWQA-NKWVEPMBSA-N 1 0 196.258 -0.603 50 0 ABAARO CC(C)[C@@H]([NH3+])C(=O)N1CCOCC1 19424826 491020990 /nfs/dbraw/zinc/02/09/90/491020990.db2.gz GUDFDFVIXKMPIB-MRVPVSSYSA-N 1 0 186.255 -0.172 50 0 in-vitro ABAARO CNC(=O)C1([NH3+])CC1 83833727 491025194 /nfs/dbraw/zinc/02/51/94/491025194.db2.gz VLBALHTULJRKCS-UHFFFAOYSA-N 1 0 114.148 -0.776 50 0 ABAARO C[n+]1cccc(NS(C)(=O)=O)c1 5332464 1188765313 /nfs/dbraw/zinc/76/53/13/1188765313.db2.gz LIUAWGWMKWQZHY-UHFFFAOYSA-N 1 0 187.244 -0.117 50 0 ABAARO C[n+]1cccc(S(C)(=O)=O)c1 8299379 1188765976 /nfs/dbraw/zinc/76/59/76/1188765976.db2.gz DGDJOHWMRLRGJT-UHFFFAOYSA-N 1 0 172.229 -0.085 50 0 ABAARO C[C@H](CO)C[NH+]1CCN(C)CC1 96341710 697629919 /nfs/dbraw/zinc/62/99/19/697629919.db2.gz QUHRDEWRRRJDME-VIFPVBQESA-N 1 0 172.272 -0.138 50 0 ABAARO [NH3+]C1CC2(CNC(=O)C2)C1 606301325 698051218 /nfs/dbraw/zinc/05/12/18/698051218.db2.gz FFUAHMGHJOMGLT-UHFFFAOYSA-N 1 0 140.186 -0.386 50 0 ABAARO COC[C@@H]([NH3+])[C@]1(O)CCSC1 958528527 698190109 /nfs/dbraw/zinc/19/01/09/698190109.db2.gz PTHRLMNPSHVOMY-RQJHMYQMSA-N 1 0 177.269 -0.172 50 0 ABAARO COC[C@@H]([NH3+])C1(O)CCOCC1 958528377 698190141 /nfs/dbraw/zinc/19/01/41/698190141.db2.gz QKKIQNJAYZXSDK-SSDOTTSWSA-N 1 0 175.228 -0.498 50 0 ABAARO COC[C@H]([NH3+])C1(O)CCOCC1 958528379 698190179 /nfs/dbraw/zinc/19/01/79/698190179.db2.gz QKKIQNJAYZXSDK-ZETCQYMHSA-N 1 0 175.228 -0.498 50 0 ABAARO Cn1nccc1[C@H]([NH3+])C1(O)COC1 958528333 698190183 /nfs/dbraw/zinc/19/01/83/698190183.db2.gz NAPXEVIQMKFTAZ-ZETCQYMHSA-N 1 0 183.211 -0.819 50 0 ABAARO Cn1nccc1[C@@H]([NH3+])C1(O)COC1 958528332 698190193 /nfs/dbraw/zinc/19/01/93/698190193.db2.gz NAPXEVIQMKFTAZ-SSDOTTSWSA-N 1 0 183.211 -0.819 50 0 ABAARO COC[C@H]([NH3+])[C@]1(O)CCSC1 958528524 698190237 /nfs/dbraw/zinc/19/02/37/698190237.db2.gz PTHRLMNPSHVOMY-BQBZGAKWSA-N 1 0 177.269 -0.172 50 0 ABAARO COC[C@H]([NH3+])C1(O)CCC1 958528518 698190257 /nfs/dbraw/zinc/19/02/57/698190257.db2.gz PNDLFHFFZIPJHF-LURJTMIESA-N 1 0 145.202 -0.125 50 0 ABAARO COC[C@@H]([NH3+])[C@@]1(O)CCSC1 958528526 698190292 /nfs/dbraw/zinc/19/02/92/698190292.db2.gz PTHRLMNPSHVOMY-RNFRBKRXSA-N 1 0 177.269 -0.172 50 0 ABAARO CC[C@H]([NH3+])C1(O)CNC1 958528374 698190307 /nfs/dbraw/zinc/19/03/07/698190307.db2.gz QHXJDSXGCAANRD-YFKPBYRVSA-N 1 0 130.191 -0.942 50 0 ABAARO COC[C@H]([NH3+])C(C)(C)O 958528531 698190414 /nfs/dbraw/zinc/19/04/14/698190414.db2.gz PUFAJGXOEJGKLW-YFKPBYRVSA-N 1 0 133.191 -0.269 50 0 ABAARO COC[C@H]([NH3+])[C@@]1(O)CCSC1 958528525 698190402 /nfs/dbraw/zinc/19/04/02/698190402.db2.gz PTHRLMNPSHVOMY-NKWVEPMBSA-N 1 0 177.269 -0.172 50 0 ABAARO COC[C@@H]([NH3+])C1(O)CCC1 958528519 698190484 /nfs/dbraw/zinc/19/04/84/698190484.db2.gz PNDLFHFFZIPJHF-ZCFIWIBFSA-N 1 0 145.202 -0.125 50 0 ABAARO COC[C@@H]([NH3+])C(C)(C)O 958528530 698190492 /nfs/dbraw/zinc/19/04/92/698190492.db2.gz PUFAJGXOEJGKLW-RXMQYKEDSA-N 1 0 133.191 -0.269 50 0 ABAARO CC[C@@H]([NH3+])C1(O)CNC1 958528373 698190454 /nfs/dbraw/zinc/19/04/54/698190454.db2.gz QHXJDSXGCAANRD-RXMQYKEDSA-N 1 0 130.191 -0.942 50 0 ABAARO CN(C)C(=O)OC1C[NH2+]C1 83824189 325608759 /nfs/dbraw/zinc/60/87/59/325608759.db2.gz WFWJBRITXFDOBA-UHFFFAOYSA-N 1 0 144.174 -0.344 50 0 ABAARO NC(=O)[C@H](F)C1CC[NH2+]CC1 259620797 325637840 /nfs/dbraw/zinc/63/78/40/325637840.db2.gz FHPFZOCNMIAEIE-ZCFIWIBFSA-N 1 0 160.192 -0.191 50 0 ABAARO C[C@@H]1C[C@@H](C[NH3+])CC(=O)N1 258570126 325637845 /nfs/dbraw/zinc/63/78/45/325637845.db2.gz ROEYHJMEZOXRDA-PHDIDXHHSA-N 1 0 142.202 -0.140 50 0 ABAARO C[C@H]1C[C@@H](C[NH3+])CC(=O)N1 258570116 325637858 /nfs/dbraw/zinc/63/78/58/325637858.db2.gz ROEYHJMEZOXRDA-NTSWFWBYSA-N 1 0 142.202 -0.140 50 0 ABAARO c1cnc(N2CC[NH2+]CC2)nn1 26471471 132176904 /nfs/dbraw/zinc/17/69/04/132176904.db2.gz UHQLUVOGSDHXTD-UHFFFAOYSA-N 1 0 165.200 -0.719 50 0 in-vitro ABAARO c1cnc(N2CC[NH2+]CC2)nc1 66064 132178506 /nfs/dbraw/zinc/17/85/06/132178506.db2.gz MRBFGEHILMYPTF-UHFFFAOYSA-N 1 0 164.212 -0.114 50 0 world ABAARO c1ncnc(N2CC[NH2+]CC2)n1 2540621 132178871 /nfs/dbraw/zinc/17/88/71/132178871.db2.gz QKOFSFOOALTCPW-UHFFFAOYSA-N 1 0 165.200 -0.719 50 0 in-vitro ABAARO c1cnc(N2CC[NH2+]CC2)cn1 2168455 132179613 /nfs/dbraw/zinc/17/96/13/132179613.db2.gz HCGFLVDMFDHYJD-UHFFFAOYSA-N 1 0 164.212 -0.114 50 0 in-vitro ABAARO Cc1cc(=O)[nH]c(N2CC[NH2+]CC2)n1 5625824 132181023 /nfs/dbraw/zinc/18/10/23/132181023.db2.gz HMAVWOFXKXDEEZ-UHFFFAOYSA-N 1 0 194.238 -0.512 50 0 ABAARO O=c1ccnc(N2CC[NH2+]CC2)[nH]1 5762788 132181328 /nfs/dbraw/zinc/18/13/28/132181328.db2.gz IJVBGXJBSYJQQE-UHFFFAOYSA-N 1 0 180.211 -0.821 50 0 ABAARO COc1ccnc(N2CC[NH2+]CC2)n1 12359793 132182425 /nfs/dbraw/zinc/18/24/25/132182425.db2.gz UWNRWWIRIZDKLH-UHFFFAOYSA-N 1 0 194.238 -0.105 50 0 ABAARO c1cnnc(N2CC[NH2+]CC2)c1 13470083 132182522 /nfs/dbraw/zinc/18/25/22/132182522.db2.gz MIPXOMNITKFHDA-UHFFFAOYSA-N 1 0 164.212 -0.114 50 0 in-vitro ABAARO [NH3+]Cc1cnc(N2CCOCC2)nc1 12370843 132182892 /nfs/dbraw/zinc/18/28/92/132182892.db2.gz ZRVZFCDHVHWOIY-UHFFFAOYSA-N 1 0 194.238 -0.228 50 0 in-vitro ABAARO NNc1cc(N2CCOCC2)nc[nH+]1 15830782 132183339 /nfs/dbraw/zinc/18/33/39/132183339.db2.gz XWDNLTCJJYYYCI-UHFFFAOYSA-N 1 0 195.226 -0.401 50 0 in-vitro ABAARO Cn1ncc(N2CC[NH2+]CC2)cc1=O 19093219 132183591 /nfs/dbraw/zinc/18/35/91/132183591.db2.gz JXXVCVQPIYYAEM-UHFFFAOYSA-N 1 0 194.238 -0.810 50 0 ABAARO Cc1nnc(N2CC[NH2+]CC2)nc1C 20394238 132185734 /nfs/dbraw/zinc/18/57/34/132185734.db2.gz AFAPBNUMLPBJGJ-UHFFFAOYSA-N 1 0 193.254 -0.102 50 0 in-vitro ABAARO [NH3+]Cc1ccc(N2CCOCC2)nn1 21299016 132185967 /nfs/dbraw/zinc/18/59/67/132185967.db2.gz IYDVRNCWATYWKC-UHFFFAOYSA-N 1 0 194.238 -0.228 50 0 ABAARO C[NH+]1CCN(c2ccc(=O)[nH]n2)CC1 26420581 132186051 /nfs/dbraw/zinc/18/60/51/132186051.db2.gz JHVQLLHNCVUXRX-UHFFFAOYSA-N 1 0 194.238 -0.066 50 0 ABAARO O=c1cccc(N2CC[NH2+]CC2)[nH]1 28227818 132187251 /nfs/dbraw/zinc/18/72/51/132187251.db2.gz RTALRXQAXLTEET-UHFFFAOYSA-N 1 0 179.223 -0.216 50 0 ABAARO Oc1cnc(N2CC[NH2+]CC2)nc1 26898689 132187258 /nfs/dbraw/zinc/18/72/58/132187258.db2.gz QLKRAKYZQCJDSA-UHFFFAOYSA-N 1 0 180.211 -0.408 50 0 ABAARO [O-][n+]1ccccc1N1CC[NH2+]CC1 38886539 132189533 /nfs/dbraw/zinc/18/95/33/132189533.db2.gz JSBDZSPMYPEPGR-UHFFFAOYSA-N 1 0 179.223 -0.270 50 0 ABAARO Nc1nccnc1N1CC[NH2+]CC1 39114177 132189570 /nfs/dbraw/zinc/18/95/70/132189570.db2.gz ZKYQDUPZKFLAKR-UHFFFAOYSA-N 1 0 179.227 -0.532 50 0 in-vitro ABAARO COc1cc(N2CC[NH2+]CC2)ncn1 40434350 132189956 /nfs/dbraw/zinc/18/99/56/132189956.db2.gz FOINJVBLEDQGKC-UHFFFAOYSA-N 1 0 194.238 -0.105 50 0 in-vitro ABAARO Nc1cc(N2CCOCC2)ncn1 39641292 132190323 /nfs/dbraw/zinc/19/03/23/132190323.db2.gz XQOJWZMBGGYWCA-UHFFFAOYSA-N 1 0 180.211 -0.105 50 0 in-vitro ABAARO c1cc(N2CC[NH2+]CC2)ncn1 40862581 132190755 /nfs/dbraw/zinc/19/07/55/132190755.db2.gz CBQYFXRCWSZCQW-UHFFFAOYSA-N 1 0 164.212 -0.114 50 0 in-vitro ABAARO Nc1cc(N2CC[NH2+]CC2)ncn1 44122200 132191583 /nfs/dbraw/zinc/19/15/83/132191583.db2.gz DQBVQFUYRYISFB-UHFFFAOYSA-N 1 0 179.227 -0.532 50 0 ABAARO c1ncc(N2CC[NH2+]CC2)cn1 52886653 132192666 /nfs/dbraw/zinc/19/26/66/132192666.db2.gz FECWNGIPDUINQE-UHFFFAOYSA-N 1 0 164.212 -0.114 50 0 in-vitro ABAARO O=c1ccc(N2CC[NH2+]CC2)n[nH]1 53943969 132192826 /nfs/dbraw/zinc/19/28/26/132192826.db2.gz YRRIGGVZFKFXEK-UHFFFAOYSA-N 1 0 180.211 -0.408 50 0 in-vitro ABAARO C[NH+]1CCN(c2cn[nH]c(=O)c2)CC1 72233285 132193440 /nfs/dbraw/zinc/19/34/40/132193440.db2.gz DEZAHMPUTIRQDP-UHFFFAOYSA-N 1 0 194.238 -0.066 50 0 ABAARO C[NH+]1CCN(c2ccc(N)nn2)CC1 59863720 132193651 /nfs/dbraw/zinc/19/36/51/132193651.db2.gz XZGRUEIFRPTITR-UHFFFAOYSA-N 1 0 193.254 -0.189 50 0 ABAARO Cn1ccnc(N2CC[NH2+]CC2)c1=O 61714764 132193718 /nfs/dbraw/zinc/19/37/18/132193718.db2.gz PCCDYXGPYXLQKZ-UHFFFAOYSA-N 1 0 194.238 -0.810 50 0 in-vitro ABAARO C[C@H](O)[C@@H]1C[NH2+]CCO1 80264954 133420201 /nfs/dbraw/zinc/42/02/01/133420201.db2.gz ABZOPRBMPGVISK-WDSKDSINSA-N 1 0 131.175 -0.644 50 0 ABAARO CC[C@H]([NH3+])CNS(C)(=O)=O 82579184 133420459 /nfs/dbraw/zinc/42/04/59/133420459.db2.gz QCMJJNRVKGSGPW-YFKPBYRVSA-N 1 0 166.246 -0.727 50 0 ABAARO CCO[C@@H]1C[NH2+]C[C@@H]1CO 407985979 133441617 /nfs/dbraw/zinc/44/16/17/133441617.db2.gz VZJWEPQEIRNGOH-RNFRBKRXSA-N 1 0 145.202 -0.397 50 0 ABAARO c1nnn2c1CO[C@H]1C[NH2+]C[C@H]12 118889229 136413217 /nfs/dbraw/zinc/41/32/17/136413217.db2.gz NBIDLIZADHZXAD-RQJHMYQMSA-N 1 0 166.184 -0.679 50 0 ABAARO c1nnn2c1CO[C@@H]1C[NH2+]C[C@H]12 118387139 136413226 /nfs/dbraw/zinc/41/32/26/136413226.db2.gz NBIDLIZADHZXAD-RNFRBKRXSA-N 1 0 166.184 -0.679 50 0 ABAARO O[C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 238856669 136418333 /nfs/dbraw/zinc/41/83/33/136418333.db2.gz WUBFQEYKZRPUHJ-BZCSJUTBSA-N 1 0 139.198 -0.025 50 0 in-vitro ABAARO C[n+]1cccc(C(N)=O)c1 155368 342928933 /nfs/dbraw/zinc/92/89/33/342928933.db2.gz LDHMAVIPBRSVRG-UHFFFAOYSA-O 1 0 137.162 -0.390 50 0 endogenous,investigational ABAARO C[C@H](O)C[NH2+]C[C@@H](C)O 157558 342929347 /nfs/dbraw/zinc/92/93/47/342929347.db2.gz LVTYICIALWPMFW-OLQVQODUSA-N 1 0 133.191 -0.662 50 0 in-man ABAARO C[NH2+]CC1(C)OCCO1 390853 342936408 /nfs/dbraw/zinc/93/64/08/342936408.db2.gz GIAIOMKHJFFNRD-UHFFFAOYSA-N 1 0 131.175 -0.031 50 0 ABAARO C[C@H](O)C[NH+](C[C@H](C)O)C[C@@H](C)O 391979 342936708 /nfs/dbraw/zinc/93/67/08/342936708.db2.gz SLINHMUFWFWBMU-XHNCKOQMSA-N 1 0 191.271 -0.569 50 0 ABAARO Cc1cc(=O)n2c(n1)SCC(=[NH2+])N2 1407691 342944815 /nfs/dbraw/zinc/94/48/15/342944815.db2.gz RPDQVGGDAYZPIC-UHFFFAOYSA-N 1 0 196.235 -0.222 50 0 ABAARO NC(=O)c1cccc(NC(=O)C[NH3+])c1 1609446 342952080 /nfs/dbraw/zinc/95/20/80/342952080.db2.gz KWJCZOWXQHTHDW-UHFFFAOYSA-N 1 0 193.206 -0.317 50 0 ABAARO CN(C)c1nc(N)[nH+]c(N)n1 1673367 342956786 /nfs/dbraw/zinc/95/67/86/342956786.db2.gz IEFWDQQGFDLKFK-UHFFFAOYSA-N 1 0 154.177 -0.898 50 0 in-vitro ABAARO C[NH+](C)CCOCCO 1666607 342955635 /nfs/dbraw/zinc/95/56/35/342955635.db2.gz YSAANLSYLSUVHB-UHFFFAOYSA-N 1 0 133.191 -0.443 50 0 in-vitro ABAARO C[NH+](C)CCCNC(N)=[NH2+] 1670236 342955949 /nfs/dbraw/zinc/95/59/49/342955949.db2.gz CPVHXMXPICPCIC-UHFFFAOYSA-N 1 0 144.222 -0.579 50 0 in-vitro ABAARO CNC(=[NH2+])N(C)C 1757818 342963789 /nfs/dbraw/zinc/96/37/89/342963789.db2.gz NQOFYFRKWDXGJP-UHFFFAOYSA-N 1 0 101.153 -0.298 50 0 ABAARO C[C@H](O)[C@@H](C)[NH3+] 1759054 342964219 /nfs/dbraw/zinc/96/42/19/342964219.db2.gz FERWBXLFSBWTDE-DMTCNVIQSA-N 1 0 89.138 -0.286 50 0 ABAARO C[C@]([NH3+])(CCC[NH3+])C(=O)[O-] 1712176 342961172 /nfs/dbraw/zinc/96/11/72/342961172.db2.gz LNDPCYHWPSQBCA-LURJTMIESA-N 1 0 146.190 -0.473 50 0 in-vitro ABAARO Cc1ccnn1CC(=O)NCC[NH3+] 2537885 342975404 /nfs/dbraw/zinc/97/54/04/342975404.db2.gz WKWFGRWZUOMIQY-UHFFFAOYSA-N 1 0 182.227 -0.734 50 0 ABAARO C[C@@]1([NH3+])CCS(=O)(=O)C1 3866007 342985478 /nfs/dbraw/zinc/98/54/78/342985478.db2.gz QDUADYISMMMVLN-RXMQYKEDSA-N 1 0 149.215 -0.478 50 0 in-vitro ABAARO C[C@H]1CN(C(N)=[NH2+])C[C@H](C)O1 4323576 342990394 /nfs/dbraw/zinc/99/03/94/342990394.db2.gz UDDVOGZLLZURDK-WDSKDSINSA-N 1 0 157.217 -0.011 50 0 ABAARO C[n+]1cnn2c1SCC1(COC1)C2 4339111 342990415 /nfs/dbraw/zinc/99/04/15/342990415.db2.gz HJOVYHUMHDSUAG-UHFFFAOYSA-N 1 0 198.271 -0.170 50 0 ABAARO CN1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 4298635 342990426 /nfs/dbraw/zinc/99/04/26/342990426.db2.gz FXYNRDLXGBFSTB-SECBINFHSA-N 1 0 197.282 -0.488 50 0 ABAARO CNC(=O)[C@H]1CCC[NH2+]C1 4298647 342990431 /nfs/dbraw/zinc/99/04/31/342990431.db2.gz LEEDUUNLCWJQNG-LURJTMIESA-N 1 0 142.202 -0.268 50 0 in-vitro ABAARO CN1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 4298634 342990456 /nfs/dbraw/zinc/99/04/56/342990456.db2.gz FXYNRDLXGBFSTB-VIFPVBQESA-N 1 0 197.282 -0.488 50 0 ABAARO Cc1cc(C)[n+]2[nH]c(=O)n(C)c2n1 4671400 342993507 /nfs/dbraw/zinc/99/35/07/342993507.db2.gz PUKZDCKDISOWEW-UHFFFAOYSA-O 1 0 179.203 -0.124 50 0 ABAARO CN1CCC[NH+]=C1N 4828246 342996145 /nfs/dbraw/zinc/99/61/45/342996145.db2.gz XFQGAYBWNGHBHC-UHFFFAOYSA-N 1 0 113.164 -0.363 50 0 ABAARO Cc1cc(C)n(CC[NH3+])c(=O)n1 4343316 342991046 /nfs/dbraw/zinc/99/10/46/342991046.db2.gz IDKKEJGBRLXUHN-UHFFFAOYSA-N 1 0 167.212 -0.181 50 0 ABAARO CC(C)[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O 4952635 342996914 /nfs/dbraw/zinc/99/69/14/342996914.db2.gz GRFDEUUYZDTICX-BQBZGAKWSA-N 1 0 193.268 -0.858 50 0 ABAARO CC(C)[NH2+][C@H]1CS(=O)(=O)C[C@H]1O 4952642 342996861 /nfs/dbraw/zinc/99/68/61/342996861.db2.gz GRFDEUUYZDTICX-NKWVEPMBSA-N 1 0 193.268 -0.858 50 0 ABAARO CCC(=O)NCC[NH3+] 5855693 343009098 /nfs/dbraw/zinc/00/90/98/343009098.db2.gz SUYTZMWLZYCZEF-UHFFFAOYSA-N 1 0 116.164 -0.529 50 0 in-vitro ABAARO CC[C@@H](CO)[NH2+]C 5922975 343009495 /nfs/dbraw/zinc/00/94/95/343009495.db2.gz HSHIHFMFJLIQDN-YFKPBYRVSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO C[C@H]1C[NH2+]1 6037846 343012010 /nfs/dbraw/zinc/01/20/10/343012010.db2.gz OZDGMOYKSFPLSE-VKHMYHEASA-N 1 0 57.096 -0.022 50 0 in-vitro ABAARO Cc1nnc(=O)[nH]c1NCC[NH+](C)C 8681754 343019622 /nfs/dbraw/zinc/01/96/22/343019622.db2.gz PBMFJQHGZTXUDY-UHFFFAOYSA-N 1 0 197.242 -0.141 50 0 ABAARO C[N@@H+]1CCO[C@@H](C(N)=S)C1 14807317 343040199 /nfs/dbraw/zinc/04/01/99/343040199.db2.gz YFDDUHUGDQGEAN-RXMQYKEDSA-N 1 0 160.242 -0.397 50 0 in-vitro ABAARO C[C@@H]1CCN2NC=NC2=[NH+]1 18541711 343048926 /nfs/dbraw/zinc/04/89/26/343048926.db2.gz ASTQPMVMXNNDLE-RXMQYKEDSA-N 1 0 138.174 -0.017 50 0 in-vitro ABAARO C[NH2+]CC1(CO)CC1 19091440 343050240 /nfs/dbraw/zinc/05/02/40/343050240.db2.gz JDQZUWZHXPZFNU-UHFFFAOYSA-N 1 0 115.176 -0.022 50 0 in-vitro ABAARO C[C@H]([NH3+])CCO 19092057 343050603 /nfs/dbraw/zinc/05/06/03/343050603.db2.gz AGMZSYQMSHMXLT-BYPYZUCNSA-N 1 0 89.138 -0.284 50 0 in-vitro ABAARO C[NH+]1CCN(N)CC1 19167247 343051561 /nfs/dbraw/zinc/05/15/61/343051561.db2.gz RJWLLQWLBMJCFD-UHFFFAOYSA-N 1 0 115.180 -0.893 50 0 in-vitro ABAARO CN1CC[NH2+]CC1 19230108 343051940 /nfs/dbraw/zinc/05/19/40/343051940.db2.gz PVOAHINGSUIXLS-UHFFFAOYSA-N 1 0 100.165 -0.479 50 0 in-vitro ABAARO C[C@H]([NH3+])CN1CCOCC1 19201691 343051956 /nfs/dbraw/zinc/05/19/56/343051956.db2.gz SWZKXIPDGAAYKE-ZETCQYMHSA-N 1 0 144.218 -0.334 50 0 in-vitro ABAARO CC(C)[NH2+]CCN 19366727 343053151 /nfs/dbraw/zinc/05/31/51/343053151.db2.gz KDRUIMNNZBMLJR-UHFFFAOYSA-N 1 0 102.181 -0.057 50 0 in-vitro ABAARO C[NH2+]CC(=O)NCC1CC1 19389626 343053992 /nfs/dbraw/zinc/05/39/92/343053992.db2.gz DWQCWJGAYLIOTF-UHFFFAOYSA-N 1 0 142.202 -0.268 50 0 ABAARO CNC(=O)[C@H]1CC[NH2+]C1 19686046 343058143 /nfs/dbraw/zinc/05/81/43/343058143.db2.gz BVOWXWSHDIGNRE-YFKPBYRVSA-N 1 0 128.175 -0.658 50 0 in-vitro ABAARO C[C@H]([NH3+])C(=O)NC[C@H]1CCCO1 19472683 343055667 /nfs/dbraw/zinc/05/56/67/343055667.db2.gz ZFXASOMNGMTSDY-NKWVEPMBSA-N 1 0 172.228 -0.371 50 0 in-vitro ABAARO CNC(=O)[C@@H]([NH3+])C(C)C 19487569 343056052 /nfs/dbraw/zinc/05/60/52/343056052.db2.gz OKTIZBDONHCJEL-YFKPBYRVSA-N 1 0 130.191 -0.284 50 0 in-vitro ABAARO CNC(=O)[C@H]([NH3+])C(C)C 19487571 343056509 /nfs/dbraw/zinc/05/65/09/343056509.db2.gz OKTIZBDONHCJEL-RXMQYKEDSA-N 1 0 130.191 -0.284 50 0 in-vitro ABAARO CCCCNC(=O)CN1CC[NH2+]CC1 19976550 343065736 /nfs/dbraw/zinc/06/57/36/343065736.db2.gz VNMUJPPKLVSAAH-UHFFFAOYSA-N 1 0 199.298 -0.192 50 0 in-vitro ABAARO CC(C)NC(=O)[C@H](C)N1CC[NH2+]CC1 19976866 343065761 /nfs/dbraw/zinc/06/57/61/343065761.db2.gz VMGKQRQGNUCHLD-VIFPVBQESA-N 1 0 199.298 -0.195 50 0 in-vitro ABAARO CN(C)CC[NH2+]CC(=O)N(C)C 20056949 343066692 /nfs/dbraw/zinc/06/66/92/343066692.db2.gz PMRNUQQZPBCVLV-UHFFFAOYSA-N 1 0 173.260 -0.774 50 0 ABAARO CCC[NH2+]CC(=O)NC 20056553 343066843 /nfs/dbraw/zinc/06/68/43/343066843.db2.gz JGVUSZBDWHKJQV-UHFFFAOYSA-N 1 0 130.191 -0.268 50 0 in-vitro ABAARO CN(C)[C@H]1CC[NH2+]C1 20216226 343069401 /nfs/dbraw/zinc/06/94/01/343069401.db2.gz AVAWMINJNRAQFS-LURJTMIESA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO Cc1nnc2n1CC[NH2+]CC2 20442422 343073554 /nfs/dbraw/zinc/07/35/54/343073554.db2.gz ZEFRABOWIHXNKA-UHFFFAOYSA-N 1 0 152.201 -0.268 50 0 ABAARO CN1CC[C@@H]([NH3+])CC1=O 20442882 343073570 /nfs/dbraw/zinc/07/35/70/343073570.db2.gz LWTXSDPDYITAAF-RXMQYKEDSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CN1CC[NH2+]C[C@@H](CO)C1 20442412 343073577 /nfs/dbraw/zinc/07/35/77/343073577.db2.gz CUIRRVACBQLGDI-SSDOTTSWSA-N 1 0 144.218 -0.870 50 0 ABAARO CC[C@@H]1CNCC[NH2+]1 21953237 343075947 /nfs/dbraw/zinc/07/59/47/343075947.db2.gz DXOHZOPKNFZZAD-ZCFIWIBFSA-N 1 0 114.192 -0.042 50 0 in-vitro ABAARO CN1CC[N@H+](C)[C@H](CO)C1 22035354 343078435 /nfs/dbraw/zinc/07/84/35/343078435.db2.gz ZEHZRJZZIYNPKU-ZETCQYMHSA-N 1 0 144.218 -0.776 50 0 in-vitro ABAARO CCCC[NH2+]CC(N)=O 22167697 343079867 /nfs/dbraw/zinc/07/98/67/343079867.db2.gz XYIJSPFBTWXBGM-UHFFFAOYSA-N 1 0 130.191 -0.139 50 0 in-vitro ABAARO C[NH2+]CCN1CCCC1=O 22199479 343080287 /nfs/dbraw/zinc/08/02/87/343080287.db2.gz XVMQNNPMIDGBKH-UHFFFAOYSA-N 1 0 142.202 -0.172 50 0 in-vitro ABAARO C[NH2+]CC(=O)NCc1cccnc1 20564758 343074413 /nfs/dbraw/zinc/07/44/13/343074413.db2.gz BTSHXNACSZDORW-UHFFFAOYSA-N 1 0 179.223 -0.083 50 0 ABAARO CN(C(=O)CC[NH3+])C1CC1 21408182 343075585 /nfs/dbraw/zinc/07/55/85/343075585.db2.gz LHNKWVKKDFUFLZ-UHFFFAOYSA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO Cc1nc(C(=O)N2CC[NH2+]CC2)no1 21813116 343075667 /nfs/dbraw/zinc/07/56/67/343075667.db2.gz PJEATJHBZQYXRC-UHFFFAOYSA-N 1 0 196.210 -0.577 50 0 ABAARO C[C@H]1CN(CCO)[C@H](C)C[NH2+]1 22584214 343081939 /nfs/dbraw/zinc/08/19/39/343081939.db2.gz DEMJSCKEDLLJBK-JGVFFNPUSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO CC1(C)C[NH2+]CCN1 23292456 343083402 /nfs/dbraw/zinc/08/34/02/343083402.db2.gz PIPWSBOFSUJCCO-UHFFFAOYSA-N 1 0 114.192 -0.042 50 0 in-vitro ABAARO Cc1nc(CN2CC[NH2+]CC2)no1 23477997 343083964 /nfs/dbraw/zinc/08/39/64/343083964.db2.gz DROXTTBMSQRZQH-UHFFFAOYSA-N 1 0 182.227 -0.217 50 0 in-vitro ABAARO CC[C@@H]1[NH2+]CCCNC1=O 23703870 343083994 /nfs/dbraw/zinc/08/39/94/343083994.db2.gz SGCXXMVKFMVWMF-LURJTMIESA-N 1 0 142.202 -0.126 50 0 ABAARO CC[C@H]1[NH2+]CCCNC1=O 23703872 343084008 /nfs/dbraw/zinc/08/40/08/343084008.db2.gz SGCXXMVKFMVWMF-ZCFIWIBFSA-N 1 0 142.202 -0.126 50 0 ABAARO CN(CCO)[C@H]1CC[NH2+]C1 31996663 343095302 /nfs/dbraw/zinc/09/53/02/343095302.db2.gz NVGQSNNWKLLATJ-ZETCQYMHSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO CC(C)S(=O)(=O)CC[NH3+] 26509262 343088770 /nfs/dbraw/zinc/08/87/70/343088770.db2.gz FPMDQMBQVDRLPN-UHFFFAOYSA-N 1 0 151.231 -0.232 50 0 in-vitro ABAARO C[NH+](C)[C@@H]1COC[C@@H]1O 26894007 343090448 /nfs/dbraw/zinc/09/04/48/343090448.db2.gz AGZUJWAKYFHDAV-RITPCOANSA-N 1 0 131.175 -0.692 50 0 ABAARO C[NH+](C)[C@H]1COC[C@H]1O 26894012 343090463 /nfs/dbraw/zinc/09/04/63/343090463.db2.gz AGZUJWAKYFHDAV-NTSWFWBYSA-N 1 0 131.175 -0.692 50 0 ABAARO C[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 26898424 343090852 /nfs/dbraw/zinc/09/08/52/343090852.db2.gz YQURLNGUWNDBIR-BQBZGAKWSA-N 1 0 126.203 -0.233 50 0 in-vitro ABAARO CN(CCCO)CC[NH+](C)C 32194778 343100649 /nfs/dbraw/zinc/10/06/49/343100649.db2.gz PPFDEALFRXNPFV-UHFFFAOYSA-N 1 0 160.261 -0.138 50 0 in-vitro ABAARO C[C@H](O)C[NH2+][C@H](C)CO 33975136 343108671 /nfs/dbraw/zinc/10/86/71/343108671.db2.gz KNMBQWZVFYSZCC-RITPCOANSA-N 1 0 133.191 -0.662 50 0 in-vitro ABAARO CC[C@@H]([NH3+])C(=O)NC 33414667 343104580 /nfs/dbraw/zinc/10/45/80/343104580.db2.gz ZHOQLXVRCKUUQZ-SCSAIBSYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CC[C@H]([NH3+])C(=O)NC 33414669 343104597 /nfs/dbraw/zinc/10/45/97/343104597.db2.gz ZHOQLXVRCKUUQZ-BYPYZUCNSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO C[C@@]1([NH3+])CCNC1=O 34244720 343114673 /nfs/dbraw/zinc/11/46/73/343114673.db2.gz ADCBCVDWUYMSGD-RXMQYKEDSA-N 1 0 114.148 -0.776 50 0 ABAARO C[N@@H+]1CCC[C@@H]1C(N)=O 34256744 343114905 /nfs/dbraw/zinc/11/49/05/343114905.db2.gz IGERQMDMYFFQLC-RXMQYKEDSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO C[N@@H+]1CCC[C@H]1C(N)=O 34256746 343114940 /nfs/dbraw/zinc/11/49/40/343114940.db2.gz IGERQMDMYFFQLC-YFKPBYRVSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO N[C@@H]1C[NH2+]C[C@H]1F 34329808 343116775 /nfs/dbraw/zinc/11/67/75/343116775.db2.gz NNDGWIOJJXUONO-QWWZWVQMSA-N 1 0 104.128 -0.745 50 0 ABAARO CN1CCC[C@@H]([NH3+])C1=O 34425126 343118844 /nfs/dbraw/zinc/11/88/44/343118844.db2.gz PSQIHNMCKXPRQQ-RXMQYKEDSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CN1CCC[C@H]([NH3+])C1=O 34425124 343118875 /nfs/dbraw/zinc/11/88/75/343118875.db2.gz PSQIHNMCKXPRQQ-YFKPBYRVSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CC[C@H](O)CN1CC[NH2+]CC1 34273710 343115386 /nfs/dbraw/zinc/11/53/86/343115386.db2.gz QFHKAHRMNXZOAS-QMMMGPOBSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO CC[C@@H](O)CN1CC[NH2+]CC1 34273711 343115390 /nfs/dbraw/zinc/11/53/90/343115390.db2.gz QFHKAHRMNXZOAS-MRVPVSSYSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO C[C@H]1[NH2+]C[C@H]1O 34625758 343124083 /nfs/dbraw/zinc/12/40/83/343124083.db2.gz QIFJASJJDSEUFV-QWWZWVQMSA-N 1 0 87.122 -0.661 50 0 in-vitro ABAARO C[C@H]1C[N@H+](CCO)CCO1 35649767 343135525 /nfs/dbraw/zinc/13/55/25/343135525.db2.gz GDDKYIPATVFEOJ-ZETCQYMHSA-N 1 0 145.202 -0.301 50 0 in-vitro ABAARO C[NH2+]CCCNS(C)(=O)=O 36284392 343143491 /nfs/dbraw/zinc/14/34/91/343143491.db2.gz GAJCJOSSTFUZDK-UHFFFAOYSA-N 1 0 166.246 -0.855 50 0 in-vitro ABAARO C[C@H]([NH3+])C(=O)N(C)C1CCOCC1 36321021 343144060 /nfs/dbraw/zinc/14/40/60/343144060.db2.gz JJGWAILBNNILRV-ZETCQYMHSA-N 1 0 186.255 -0.029 50 0 ABAARO CN(CCO)C(=O)[C@H]1CCC[NH2+]C1 37809200 343178402 /nfs/dbraw/zinc/17/84/02/343178402.db2.gz MEBVYJXIKKBIMK-QMMMGPOBSA-N 1 0 186.255 -0.563 50 0 ABAARO CC(C)[C@@H]([NH3+])C(=O)N(C)CCO 37809203 343178411 /nfs/dbraw/zinc/17/84/11/343178411.db2.gz MOTBSQAIEQOAHR-SSDOTTSWSA-N 1 0 174.244 -0.580 50 0 ABAARO CN(CCO)C(=O)[C@H]1CCCC[NH2+]1 37809198 343178424 /nfs/dbraw/zinc/17/84/24/343178424.db2.gz DWFQBELGORSPSK-MRVPVSSYSA-N 1 0 186.255 -0.421 50 0 ABAARO CN(CCO)C(=O)[C@@H]1CCC[NH2+]C1 37809199 343178503 /nfs/dbraw/zinc/17/85/03/343178503.db2.gz MEBVYJXIKKBIMK-MRVPVSSYSA-N 1 0 186.255 -0.563 50 0 ABAARO C[C@H](CO)N1CCC[NH2+]CC1 38117460 343184926 /nfs/dbraw/zinc/18/49/26/343184926.db2.gz AOFFRJDGKFITLJ-MRVPVSSYSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO C[C@]1([NH3+])CCCNC1=O 38233844 343186025 /nfs/dbraw/zinc/18/60/25/343186025.db2.gz ZGVJSCUBUTWDFS-LURJTMIESA-N 1 0 128.175 -0.386 50 0 ABAARO C[C@H]1CCC[C@]1([NH3+])C(N)=O 39064119 343195461 /nfs/dbraw/zinc/19/54/61/343195461.db2.gz WEZBVNVIXKNKOT-CAHLUQPWSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO C[NH2+]CCN1C(=O)CCC1=O 39080886 343196955 /nfs/dbraw/zinc/19/69/55/343196955.db2.gz VQARWMOCNOOPIY-UHFFFAOYSA-N 1 0 156.185 -0.645 50 0 ABAARO Cc1cc(NC(=O)C[NH3+])on1 42237430 343239172 /nfs/dbraw/zinc/23/91/72/343239172.db2.gz FLLWCSPNRMRAIM-UHFFFAOYSA-N 1 0 155.157 -0.120 50 0 ABAARO CNC(=O)c1[nH]nc2c1C[NH2+]CC2 42383724 343241204 /nfs/dbraw/zinc/24/12/04/343241204.db2.gz LFAOOBXACNUBAC-UHFFFAOYSA-N 1 0 180.211 -0.585 50 0 in-vitro ABAARO C[C@H]([NH3+])c1ncnn1C 42383647 343241206 /nfs/dbraw/zinc/24/12/06/343241206.db2.gz OCXIKYJPCILJLE-BYPYZUCNSA-N 1 0 126.163 -0.165 50 0 in-vitro ABAARO CC(C)[C@@H]([NH3+])C(=O)NCC[C@@H](C)O 42783922 343249302 /nfs/dbraw/zinc/24/93/02/343249302.db2.gz PXSDMUGRAQOEBV-HTQZYQBOSA-N 1 0 188.271 -0.143 50 0 ABAARO CN(CCO)C[C@@H]1CCC[NH2+]1 42783456 343249464 /nfs/dbraw/zinc/24/94/64/343249464.db2.gz SEGHXZJOJVZNAY-QMMMGPOBSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO C[C@H](O)CCNC(=O)[C@@H]1CCC[NH2+]1 42783931 343249767 /nfs/dbraw/zinc/24/97/67/343249767.db2.gz KVROXOQXTYUNII-YUMQZZPRSA-N 1 0 186.255 -0.375 50 0 ABAARO C[N@@H+]1CCc2nc(N)[nH]c(=O)c2C1 49474141 343275785 /nfs/dbraw/zinc/27/57/85/343275785.db2.gz MAXFQSGEUNVUJP-UHFFFAOYSA-N 1 0 180.211 -0.660 50 0 ABAARO Cc1nc2c(c(=O)n1C)C[NH2+]C2 49584890 343276172 /nfs/dbraw/zinc/27/61/72/343276172.db2.gz CXJSIFQTPYTLDQ-UHFFFAOYSA-N 1 0 165.196 -0.308 50 0 ABAARO CCC(=O)N1CC[C@H]([NH3+])C1 50228364 343280230 /nfs/dbraw/zinc/28/02/30/343280230.db2.gz KDDFKAWLZGLKKF-LURJTMIESA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO CNC(=O)CCN(C)CC[NH3+] 51757718 343293258 /nfs/dbraw/zinc/29/32/58/343293258.db2.gz MXOLLMHQZAJVHP-UHFFFAOYSA-N 1 0 159.233 -0.987 50 0 ABAARO CNC(=O)CCOC1CC[NH2+]CC1 51761087 343293300 /nfs/dbraw/zinc/29/33/00/343293300.db2.gz MRNGTKLGXBEVJX-UHFFFAOYSA-N 1 0 186.255 -0.109 50 0 in-vitro ABAARO NNc1[nH+]cccc1CO 52729723 343307118 /nfs/dbraw/zinc/30/71/18/343307118.db2.gz YRXLNFBOPCVXJC-UHFFFAOYSA-N 1 0 139.158 -0.141 50 0 ABAARO C[C@H](C[NH3+])S(C)(=O)=O 58035901 343338630 /nfs/dbraw/zinc/33/86/30/343338630.db2.gz PXTJZUBIUFLKMD-SCSAIBSYSA-N 1 0 137.204 -0.622 50 0 in-vitro ABAARO CN1CCN(C(=O)[C@@H]2CC[NH2+]C2)CC1 62112012 343371234 /nfs/dbraw/zinc/37/12/34/343371234.db2.gz RUVBKIPDBYYZBN-SECBINFHSA-N 1 0 197.282 -0.630 50 0 ABAARO C[C@]1(C(N)=O)CCC[NH2+]C1 62852735 343383729 /nfs/dbraw/zinc/38/37/29/343383729.db2.gz LXKJHOANUGGQMU-ZETCQYMHSA-N 1 0 142.202 -0.139 50 0 ABAARO C[C@H]([NH3+])c1nnnn1C 62494625 343374266 /nfs/dbraw/zinc/37/42/66/343374266.db2.gz KBKIWOOIWANUJL-VKHMYHEASA-N 1 0 127.151 -0.770 50 0 in-vitro ABAARO CC1(C)C[C@@]([NH3+])(C(N)=O)CCO1 69542865 343425745 /nfs/dbraw/zinc/42/57/45/343425745.db2.gz KYQOQARDCCCKKI-MRVPVSSYSA-N 1 0 172.228 -0.242 50 0 ABAARO C[C@H]1C[NH2+]C[C@@H](C)N1CC(N)=O 68914243 343415206 /nfs/dbraw/zinc/41/52/06/343415206.db2.gz XCXHUKQRFJSDGZ-KNVOCYPGSA-N 1 0 171.244 -0.846 50 0 ABAARO C[NH2+][C@H]1CCCS(=O)(=O)C1 68939219 343415737 /nfs/dbraw/zinc/41/57/37/343415737.db2.gz RPLRJEFUMDPMSZ-LURJTMIESA-N 1 0 163.242 -0.217 50 0 ABAARO CC(C)(NS(C)(=O)=O)C(N)=[NH2+] 70660679 343521332 /nfs/dbraw/zinc/52/13/32/343521332.db2.gz YPKSJCDLSTZEGJ-UHFFFAOYSA-N 1 0 179.245 -0.750 50 0 ABAARO CN1C(=O)N[C@H]2C[NH2+]CC[C@@H]21 71372426 343552541 /nfs/dbraw/zinc/55/25/41/343552541.db2.gz FPHXPEVYGTUARP-WDSKDSINSA-N 1 0 155.201 -0.628 50 0 ABAARO C[C@H]1C[C@H]([NH3+])C(=O)N1c1cnn(C)c1 71790744 343558975 /nfs/dbraw/zinc/55/89/75/343558975.db2.gz LPSKUALHJMUVSH-XPUUQOCRSA-N 1 0 194.238 -0.127 50 0 in-vitro ABAARO C[C@H]1C[NH2+]C[C@H]1N1CCOCC1 74942770 343575577 /nfs/dbraw/zinc/57/55/77/343575577.db2.gz ZGQWNIBLHVLGPE-DTWKUNHWSA-N 1 0 170.256 -0.074 50 0 in-vitro ABAARO CC[C@](C)([NH3+])c1nc(N)cc(=O)[nH]1 75128416 343576027 /nfs/dbraw/zinc/57/60/27/343576027.db2.gz NLYNWAHEDQEILL-QMMMGPOBSA-N 1 0 182.227 -0.064 50 0 ABAARO CC[C@@](C)([NH3+])c1nc(N)cc(=O)[nH]1 75128419 343576044 /nfs/dbraw/zinc/57/60/44/343576044.db2.gz NLYNWAHEDQEILL-MRVPVSSYSA-N 1 0 182.227 -0.064 50 0 ABAARO CC1([NH3+])CCS(=O)(=O)CC1 75118923 343576053 /nfs/dbraw/zinc/57/60/53/343576053.db2.gz HMFWRDOVBBANOO-UHFFFAOYSA-N 1 0 163.242 -0.088 50 0 in-vitro ABAARO Cc1nc2c(n1CCO)CC[C@H]([NH3+])C2 76122865 343579547 /nfs/dbraw/zinc/57/95/47/343579547.db2.gz SQASJIZRMOZOIR-QMMMGPOBSA-N 1 0 195.266 0.000 50 0 ABAARO CN1CCN([C@@H]2CCC[NH2+]2)CC1 80022788 343590469 /nfs/dbraw/zinc/59/04/69/343590469.db2.gz MWAJBUZHZWUUGE-SECBINFHSA-N 1 0 169.272 -0.057 50 0 ABAARO CN1C[C@H]2C[NH2+]CCN2C1=O 83824340 343625071 /nfs/dbraw/zinc/62/50/71/343625071.db2.gz FNPLZEGCLDXUNX-ZCFIWIBFSA-N 1 0 155.201 -0.674 50 0 in-vitro ABAARO Cn1ccnc1C1(O)C[NH2+]C1 84351873 343634729 /nfs/dbraw/zinc/63/47/29/343634729.db2.gz HQEKHMWCJJVBKW-UHFFFAOYSA-N 1 0 153.185 -0.789 50 0 ABAARO Cc1noc(-c2cn(CC[NH3+])nn2)n1 84378671 343635175 /nfs/dbraw/zinc/63/51/75/343635175.db2.gz DIKUPNBEWINXAC-UHFFFAOYSA-N 1 0 194.198 -0.405 50 0 ABAARO C[C@H]1C[NH2+]C[C@H]1CO 85475141 343644172 /nfs/dbraw/zinc/64/41/72/343644172.db2.gz YOUDCFZQKXTNCC-WDSKDSINSA-N 1 0 115.176 -0.166 50 0 ABAARO CN1CCN(C2CC[NH2+]CC2)C(=O)C1 95347810 343682910 /nfs/dbraw/zinc/68/29/10/343682910.db2.gz CAHSWQWNHWKDKV-UHFFFAOYSA-N 1 0 197.282 -0.488 50 0 in-vitro ABAARO CN1C[C@@H]2CC[NH2+]C[C@@H]2C1=O 95629963 343684955 /nfs/dbraw/zinc/68/49/55/343684955.db2.gz BVBFTJUIOLVKRS-BQBZGAKWSA-N 1 0 154.213 -0.316 50 0 in-vitro ABAARO Cc1nc(N2CC[NH2+]CC2)n[nH]1 96034439 343694241 /nfs/dbraw/zinc/69/42/41/343694241.db2.gz QLPGXJQFIIUZBP-UHFFFAOYSA-N 1 0 167.216 -0.477 50 0 in-vitro ABAARO CCn1nccc1C[NH2+]CCO 96524381 343698221 /nfs/dbraw/zinc/69/82/21/343698221.db2.gz QJMRSLKJLUXVNL-UHFFFAOYSA-N 1 0 169.228 -0.015 50 0 in-vitro ABAARO Cc1nnc2n1CCN(C1C[NH2+]C1)C2 97054247 343702061 /nfs/dbraw/zinc/70/20/61/343702061.db2.gz QXTSBPGZNHKKEM-UHFFFAOYSA-N 1 0 193.254 -0.626 50 0 ABAARO Cc1[nH][nH]c(=O)c1C[NH3+] 100285963 343714787 /nfs/dbraw/zinc/71/47/87/343714787.db2.gz SLRAMJQVDAKORR-BYPYZUCNSA-N 1 0 127.147 -0.933 50 0 ABAARO C[C@H]1CC[C@@H]([NH3+])C(=O)N1 104597648 343733453 /nfs/dbraw/zinc/73/34/53/343733453.db2.gz DBJYIUVEEKMLRK-CRCLSJGQSA-N 1 0 128.175 -0.388 50 0 in-vitro ABAARO C[C@H]([NH3+])c1cnnn1C 128314590 343828930 /nfs/dbraw/zinc/82/89/30/343828930.db2.gz AERFFVLJKPEURK-BYPYZUCNSA-N 1 0 126.163 -0.165 50 0 ABAARO C1=CN2CC[NH2+]C[C@H]2N1 100078995 166075885 /nfs/dbraw/zinc/07/58/85/166075885.db2.gz OFHKYKACBGEXBT-LURJTMIESA-N 1 0 125.175 -0.708 50 0 ABAARO C1=CN2CC[NH2+]C[C@@H]2N1 100079000 166076057 /nfs/dbraw/zinc/07/60/57/166076057.db2.gz OFHKYKACBGEXBT-ZCFIWIBFSA-N 1 0 125.175 -0.708 50 0 ABAARO C1CC(NC2COC2)CC[NH2+]1 71791876 166083083 /nfs/dbraw/zinc/08/30/83/166083083.db2.gz PMMYTYCNLMSWMU-UHFFFAOYSA-N 1 0 156.229 -0.273 50 0 ABAARO C1C2CN3CN1CN(C2)C3 19321455 166083931 /nfs/dbraw/zinc/08/39/31/166083931.db2.gz XZDLLQQBTVSJJR-UHFFFAOYSA-N 1 0 139.202 -0.578 50 0 ABAARO C1CC2(C[NH2+]C2)CO1 85210386 166085054 /nfs/dbraw/zinc/08/50/54/166085054.db2.gz BDHMQGDCUCSDHX-UHFFFAOYSA-N 1 0 113.160 -0.004 50 0 in-vitro ABAARO C1CC2(C[NH2+]1)OCCO2 19737088 166085401 /nfs/dbraw/zinc/08/54/01/166085401.db2.gz JTOUWLZSXWMCSH-UHFFFAOYSA-N 1 0 129.159 -0.277 50 0 in-vitro ABAARO C1COCC2(CC[NH2+]CC2)N1 95742821 166085553 /nfs/dbraw/zinc/08/55/53/166085553.db2.gz GERLAJRBWYLFOO-UHFFFAOYSA-N 1 0 156.229 -0.272 50 0 in-vitro ABAARO C1CC2(COC2)[NH2+]1 71766882 166085680 /nfs/dbraw/zinc/08/56/80/166085680.db2.gz BCIIWQHRWPXARK-UHFFFAOYSA-N 1 0 99.133 -0.251 50 0 in-vitro ABAARO C1CC2(C[NH2+]C2)O1 82048396 166086032 /nfs/dbraw/zinc/08/60/32/166086032.db2.gz ZPJGOWOMUISLPL-UHFFFAOYSA-N 1 0 99.133 -0.251 50 0 in-vitro ABAARO C1CC2(C[NH2+]1)COC2 45028307 166086216 /nfs/dbraw/zinc/08/62/16/166086216.db2.gz ZHAIMJRKJKQNQI-UHFFFAOYSA-N 1 0 113.160 -0.004 50 0 in-vitro ABAARO C1CN(C2C[NH2+]C2)CCO1 23094049 166093023 /nfs/dbraw/zinc/09/30/23/166093023.db2.gz GLHXYSFEVOAOSL-UHFFFAOYSA-N 1 0 142.202 -0.710 50 0 in-vitro ABAARO C1CN(C2COC2)CC2(CC2)[NH2+]1 167481486 166093302 /nfs/dbraw/zinc/09/33/02/166093302.db2.gz VELDAPGMNRUVDW-UHFFFAOYSA-N 1 0 168.240 -0.177 50 0 ABAARO C1CN(C2COC2)CC[NH2+]1 23891114 166094701 /nfs/dbraw/zinc/09/47/01/166094701.db2.gz AOYSLJHKVBSXRU-UHFFFAOYSA-N 1 0 142.202 -0.710 50 0 in-vitro ABAARO C1CN(C2C[NH2+]C2)C1 66309568 166094754 /nfs/dbraw/zinc/09/47/54/166094754.db2.gz SQGAMWPLHIDBLX-UHFFFAOYSA-N 1 0 112.176 -0.336 50 0 ABAARO C1CN([C@H]2CCOC2)CC[NH2+]1 90397024 166095367 /nfs/dbraw/zinc/09/53/67/166095367.db2.gz MATFCJCLWXMWKB-QMMMGPOBSA-N 1 0 156.229 -0.320 50 0 in-vitro ABAARO C1CN(CCN2CCOCC2)CC[NH2+]1 19735696 166095398 /nfs/dbraw/zinc/09/53/98/166095398.db2.gz SAJZEJMFAWZNCQ-UHFFFAOYSA-N 1 0 199.298 -0.776 50 0 in-vitro ABAARO C1CN(CC2C[NH2+]C2)CCO1 91365902 166095675 /nfs/dbraw/zinc/09/56/75/166095675.db2.gz BTFCQCDQVVGYGJ-UHFFFAOYSA-N 1 0 156.229 -0.462 50 0 in-vitro ABAARO C1CN(C[C@@H]2CCOC2)CC[NH2+]1 34140331 166095920 /nfs/dbraw/zinc/09/59/20/166095920.db2.gz BSWVSDVQRSJADG-VIFPVBQESA-N 1 0 170.256 -0.072 50 0 ABAARO C1CN([C@@H]2CCOC2)CC[NH2+]1 90397022 166095958 /nfs/dbraw/zinc/09/59/58/166095958.db2.gz MATFCJCLWXMWKB-MRVPVSSYSA-N 1 0 156.229 -0.320 50 0 in-vitro ABAARO C1CN(C[C@H]2CCOC2)CC[NH2+]1 34140332 166096045 /nfs/dbraw/zinc/09/60/45/166096045.db2.gz BSWVSDVQRSJADG-SECBINFHSA-N 1 0 170.256 -0.072 50 0 ABAARO C1CN(CCC2OCCO2)CC[NH2+]1 19850313 166096082 /nfs/dbraw/zinc/09/60/82/166096082.db2.gz ZRYJPBASNVAHTC-UHFFFAOYSA-N 1 0 186.255 -0.345 50 0 in-vitro ABAARO C1CN(C[C@H]2COCCO2)CC[NH2+]1 38062684 166096129 /nfs/dbraw/zinc/09/61/29/166096129.db2.gz IZXANIROTRBABE-VIFPVBQESA-N 1 0 186.255 -0.693 50 0 in-vitro ABAARO C1CN2CC[NH+]=C2N1 40541636 166096195 /nfs/dbraw/zinc/09/61/95/166096195.db2.gz ROYYTESGJKJHTH-UHFFFAOYSA-N 1 0 111.148 -0.739 50 0 in-vitro ABAARO C1CN(C[C@@H]2COCCO2)CC[NH2+]1 38062683 166096206 /nfs/dbraw/zinc/09/62/06/166096206.db2.gz IZXANIROTRBABE-SECBINFHSA-N 1 0 186.255 -0.693 50 0 in-vitro ABAARO C1CN(CC2OCCO2)CC[NH2+]1 20436722 166096303 /nfs/dbraw/zinc/09/63/03/166096303.db2.gz SVNRBBGYRRYAMG-UHFFFAOYSA-N 1 0 172.228 -0.736 50 0 in-vitro ABAARO C1C[NH+]2CCN1CC2 19230107 166096312 /nfs/dbraw/zinc/09/63/12/166096312.db2.gz IMNIMPAHZVJRPE-UHFFFAOYSA-N 1 0 112.176 -0.382 50 0 in-vitro ABAARO C1CN[C@H]2C[NH2+]C[C@H]2C1 38339070 166097045 /nfs/dbraw/zinc/09/70/45/166097045.db2.gz KSCPLKVBWDOSAI-RQJHMYQMSA-N 1 0 126.203 -0.042 50 0 in-vitro ABAARO C1CN[C@H]2C[NH2+]C[C@@H]2C1 39929305 166097225 /nfs/dbraw/zinc/09/72/25/166097225.db2.gz KSCPLKVBWDOSAI-BQBZGAKWSA-N 1 0 126.203 -0.042 50 0 ABAARO C1C[NH2+]C[C@H](NC2COC2)C1 71791877 166097560 /nfs/dbraw/zinc/09/75/60/166097560.db2.gz BRRHUVVCEWRMCS-SSDOTTSWSA-N 1 0 156.229 -0.273 50 0 ABAARO C1CN[C@H]2C[NH2+][C@H]2C1 95635519 166098222 /nfs/dbraw/zinc/09/82/22/166098222.db2.gz KNLOUXALILBKPY-WDSKDSINSA-N 1 0 112.176 -0.290 50 0 ABAARO C1CN[C@@H]2C[NH2+][C@@H]2C1 95635516 166098564 /nfs/dbraw/zinc/09/85/64/166098564.db2.gz KNLOUXALILBKPY-PHDIDXHHSA-N 1 0 112.176 -0.290 50 0 ABAARO C1C[NH2+]C[C@H](c2nn[nH]n2)C1 38665303 166098602 /nfs/dbraw/zinc/09/86/02/166098602.db2.gz LKEFVXLZSZMMMT-RXMQYKEDSA-N 1 0 153.189 -0.333 50 0 in-vitro ABAARO C1CN[C@@H]2C[NH2+]C[C@@H]2C1 38338210 166098726 /nfs/dbraw/zinc/09/87/26/166098726.db2.gz KSCPLKVBWDOSAI-NKWVEPMBSA-N 1 0 126.203 -0.042 50 0 in-vitro ABAARO C1CN[C@@H]2C[NH2+][C@H]2C1 95635517 166098775 /nfs/dbraw/zinc/09/87/75/166098775.db2.gz KNLOUXALILBKPY-NTSWFWBYSA-N 1 0 112.176 -0.290 50 0 ABAARO C1CN[C@H]2C[NH2+][C@@H]2C1 95635518 166098780 /nfs/dbraw/zinc/09/87/80/166098780.db2.gz KNLOUXALILBKPY-RITPCOANSA-N 1 0 112.176 -0.290 50 0 ABAARO C1CN[C@@H]2C[NH2+]C[C@H]2C1 39929306 166098879 /nfs/dbraw/zinc/09/88/79/166098879.db2.gz KSCPLKVBWDOSAI-RNFRBKRXSA-N 1 0 126.203 -0.042 50 0 in-vitro ABAARO C1CO[C@H](CN2CCOCC2)C[NH2+]1 34332155 166099201 /nfs/dbraw/zinc/09/92/01/166099201.db2.gz CQIYYFXLZYNRPG-VIFPVBQESA-N 1 0 186.255 -0.693 50 0 ABAARO C1CO[C@@H]2C[NH2+]C[C@@H]2O1 82411178 166099292 /nfs/dbraw/zinc/09/92/92/166099292.db2.gz HGEIYKJSFPCMLX-OLQVQODUSA-N 1 0 129.159 -0.626 50 0 ABAARO C1COCCOCC[NH2+]1 34127727 166099305 /nfs/dbraw/zinc/09/93/05/166099305.db2.gz NXXLZINLZONHJV-UHFFFAOYSA-N 1 0 131.175 -0.377 50 0 ABAARO C1COCOCC[NH2+]1 34561822 166099792 /nfs/dbraw/zinc/09/97/92/166099792.db2.gz WNZTUPZDDWBVIM-UHFFFAOYSA-N 1 0 117.148 -0.420 50 0 in-vitro ABAARO C1COC[C@@]2(CCOC2)[NH2+]1 82839398 166099833 /nfs/dbraw/zinc/09/98/33/166099833.db2.gz MJKDEJXBYUDHCR-ZETCQYMHSA-N 1 0 143.186 -0.235 50 0 in-vitro ABAARO C1COCCOCCOCC[NH2+]1 242347 166099847 /nfs/dbraw/zinc/09/98/47/166099847.db2.gz QNSRHBOZQLXYNV-UHFFFAOYSA-N 1 0 175.228 -0.361 50 0 in-vitro ABAARO C1COC[NH2+]1 32190427 166100254 /nfs/dbraw/zinc/10/02/54/166100254.db2.gz WYNCHZVNFNFDNH-UHFFFAOYSA-N 1 0 73.095 -0.436 50 0 in-vitro ABAARO C1COCC[NH2+]1 1699948 166100272 /nfs/dbraw/zinc/10/02/72/166100272.db2.gz YNAVUWVOSKDBBP-UHFFFAOYSA-N 1 0 87.122 -0.394 50 0 endogenous,in-man ABAARO C1CO[C@@H]2C[C@@H]2[NH2+]1 57219031 166100420 /nfs/dbraw/zinc/10/04/20/166100420.db2.gz TWWBQCNHUYGMJP-CRCLSJGQSA-N 1 0 99.133 -0.253 50 0 in-vitro ABAARO C1CO[C@@H]2COCC[C@H]2[NH2+]1 24181233 166100686 /nfs/dbraw/zinc/10/06/86/166100686.db2.gz PMVVAENUEIYCPG-RNFRBKRXSA-N 1 0 143.186 -0.236 50 0 ABAARO C1CO[C@@H]2COCC[C@@H]2[NH2+]1 24181227 166100815 /nfs/dbraw/zinc/10/08/15/166100815.db2.gz PMVVAENUEIYCPG-NKWVEPMBSA-N 1 0 143.186 -0.236 50 0 ABAARO C1COC[C@]2(CCOC2)[NH2+]1 82839396 166100890 /nfs/dbraw/zinc/10/08/90/166100890.db2.gz MJKDEJXBYUDHCR-SSDOTTSWSA-N 1 0 143.186 -0.235 50 0 in-vitro ABAARO C1CO[C@@]2(CCOC2)C[NH2+]1 78885427 166101260 /nfs/dbraw/zinc/10/12/60/166101260.db2.gz LTLZZAFFIDPZTG-ZETCQYMHSA-N 1 0 143.186 -0.235 50 0 in-vitro ABAARO C1CO[C@@H](CN2CCOCC2)C[NH2+]1 34332156 166101391 /nfs/dbraw/zinc/10/13/91/166101391.db2.gz CQIYYFXLZYNRPG-SECBINFHSA-N 1 0 186.255 -0.693 50 0 ABAARO C1COC2(C[NH2+]1)COC2 67176095 166101636 /nfs/dbraw/zinc/10/16/36/166101636.db2.gz IOSOHRRBMBVUNY-UHFFFAOYSA-N 1 0 129.159 -0.625 50 0 in-vitro ABAARO C1CO[C@]2(CCOC2)C[NH2+]1 78885428 166102212 /nfs/dbraw/zinc/10/22/12/166102212.db2.gz LTLZZAFFIDPZTG-SSDOTTSWSA-N 1 0 143.186 -0.235 50 0 in-vitro ABAARO C1C[C@@H](CN2CCOCC2)C[NH2+]1 20440470 166102406 /nfs/dbraw/zinc/10/24/06/166102406.db2.gz JEQJKJPNFWHBRP-SECBINFHSA-N 1 0 170.256 -0.072 50 0 in-vitro ABAARO C1C[C@@H]2C[NH2+]C[C@H]2O1 76570267 166103198 /nfs/dbraw/zinc/10/31/98/166103198.db2.gz KUQSQOIIMSDGFF-PHDIDXHHSA-N 1 0 113.160 -0.005 50 0 in-vitro ABAARO C1CO[C@H]2COCC[C@@H]2[NH2+]1 24181230 166103337 /nfs/dbraw/zinc/10/33/37/166103337.db2.gz PMVVAENUEIYCPG-BQBZGAKWSA-N 1 0 143.186 -0.236 50 0 ABAARO C1C[C@@H]2C[NH2+]C[C@@H]2O1 76570263 166103531 /nfs/dbraw/zinc/10/35/31/166103531.db2.gz KUQSQOIIMSDGFF-RITPCOANSA-N 1 0 113.160 -0.005 50 0 in-vitro ABAARO C1CO[C@H]2COCC[C@H]2[NH2+]1 24181236 166103762 /nfs/dbraw/zinc/10/37/62/166103762.db2.gz PMVVAENUEIYCPG-RQJHMYQMSA-N 1 0 143.186 -0.236 50 0 ABAARO C1C[C@@H](N2CCOCC2)C[NH2+]1 22467276 166103947 /nfs/dbraw/zinc/10/39/47/166103947.db2.gz OPJDRNMJJNFSNZ-MRVPVSSYSA-N 1 0 156.229 -0.320 50 0 in-vitro ABAARO C1CO[C@H]2C[NH2+]C[C@@H]2O1 82411179 166104008 /nfs/dbraw/zinc/10/40/08/166104008.db2.gz HGEIYKJSFPCMLX-WDSKDSINSA-N 1 0 129.159 -0.626 50 0 ABAARO C1CO[C@H]2COC[C@H]2[NH2+]1 62712757 166104269 /nfs/dbraw/zinc/10/42/69/166104269.db2.gz SZMLYSKHAGRUFH-RITPCOANSA-N 1 0 129.159 -0.626 50 0 ABAARO C1C[C@@H](NC2COC2)C[NH2+]1 71791870 166104295 /nfs/dbraw/zinc/10/42/95/166104295.db2.gz RWEAQUFDMWACTC-ZCFIWIBFSA-N 1 0 142.202 -0.663 50 0 ABAARO C1CO[C@H]2C[C@H]2[NH2+]1 57219032 166104540 /nfs/dbraw/zinc/10/45/40/166104540.db2.gz TWWBQCNHUYGMJP-UHNVWZDZSA-N 1 0 99.133 -0.253 50 0 in-vitro ABAARO C1CSC(N2CC[NH2+]CC2)=N1 83340081 166104669 /nfs/dbraw/zinc/10/46/69/166104669.db2.gz VACVMVQDNTVDAX-UHFFFAOYSA-N 1 0 171.269 -0.006 50 0 ABAARO C1C[C@H](CN2CCOCC2)C[NH2+]1 20440473 166105297 /nfs/dbraw/zinc/10/52/97/166105297.db2.gz JEQJKJPNFWHBRP-VIFPVBQESA-N 1 0 170.256 -0.072 50 0 in-vitro ABAARO C1C[C@H](N2CCOCC2)C[NH2+]1 22467281 166107399 /nfs/dbraw/zinc/10/73/99/166107399.db2.gz OPJDRNMJJNFSNZ-QMMMGPOBSA-N 1 0 156.229 -0.320 50 0 in-vitro ABAARO C1C[C@H]2C[NH2+]C[C@@H]2O1 76570254 166107403 /nfs/dbraw/zinc/10/74/03/166107403.db2.gz KUQSQOIIMSDGFF-WDSKDSINSA-N 1 0 113.160 -0.005 50 0 in-vitro ABAARO C1C[C@H](c2nn[nH]n2)C[NH2+]1 51951638 166107615 /nfs/dbraw/zinc/10/76/15/166107615.db2.gz VYQMPDFYNWSLGY-BYPYZUCNSA-N 1 0 139.162 -0.723 50 0 in-vitro ABAARO C1C[C@H](NC2COC2)C[NH2+]1 71791871 166107743 /nfs/dbraw/zinc/10/77/43/166107743.db2.gz RWEAQUFDMWACTC-LURJTMIESA-N 1 0 142.202 -0.663 50 0 ABAARO C1[NH2+]C[C@@H]2COC[C@H]12 72228937 166108461 /nfs/dbraw/zinc/10/84/61/166108461.db2.gz HQQVXVKQOPZRBJ-OLQVQODUSA-N 1 0 113.160 -0.148 50 0 in-vitro ABAARO C1[NH2+][C@@H]2CN[C@H]1C2 22592127 166108570 /nfs/dbraw/zinc/10/85/70/166108570.db2.gz UKHJNJFJCGBKSF-WHFBIAKZSA-N 1 0 98.149 -0.680 50 0 in-vitro ABAARO C1[NH2+]C[C@@H]2COC[C@@H]12 82411790 166108908 /nfs/dbraw/zinc/10/89/08/166108908.db2.gz HQQVXVKQOPZRBJ-PHDIDXHHSA-N 1 0 113.160 -0.148 50 0 in-vitro ABAARO C1Cc2nn[nH]c2C[NH2+]1 71790279 166109084 /nfs/dbraw/zinc/10/90/84/166109084.db2.gz GIIMNWTYRGWBNQ-UHFFFAOYSA-N 1 0 124.147 -0.550 50 0 in-vitro ABAARO C1C[C@H]2C[NH2+]C[C@H]2O1 76570258 166109597 /nfs/dbraw/zinc/10/95/97/166109597.db2.gz KUQSQOIIMSDGFF-NTSWFWBYSA-N 1 0 113.160 -0.005 50 0 in-vitro ABAARO C1[NH2+][C@H]2CN[C@@H]1C2 19943380 166109816 /nfs/dbraw/zinc/10/98/16/166109816.db2.gz UKHJNJFJCGBKSF-RFZPGFLSSA-N 1 0 98.149 -0.680 50 0 ABAARO C1[NH2+]C[C@H]2COC[C@H]12 82411789 166109879 /nfs/dbraw/zinc/10/98/79/166109879.db2.gz HQQVXVKQOPZRBJ-WDSKDSINSA-N 1 0 113.160 -0.148 50 0 in-vitro ABAARO C1[NH2+]CC12COC2 38530215 166110108 /nfs/dbraw/zinc/11/01/08/166110108.db2.gz HPJALMWOZYIZGE-UHFFFAOYSA-N 1 0 99.133 -0.394 50 0 in-vitro ABAARO C1O[C@H]2C[NH2+][C@@H]1C2 12362977 166110670 /nfs/dbraw/zinc/11/06/70/166110670.db2.gz DIQOUXNTSMWQSA-RFZPGFLSSA-N 1 0 99.133 -0.253 50 0 ABAARO C1O[C@@H]2C[NH2+][C@H]1C2 2574864 166110807 /nfs/dbraw/zinc/11/08/07/166110807.db2.gz DIQOUXNTSMWQSA-WHFBIAKZSA-N 1 0 99.133 -0.253 50 0 in-vitro ABAARO C=CC(=O)N1CC[NH2+]CC1 19519760 166153843 /nfs/dbraw/zinc/15/38/43/166153843.db2.gz ZVUAMUKZHFTJGR-UHFFFAOYSA-N 1 0 140.186 -0.396 50 0 ABAARO C=CC(=O)NCC[NH3+] 5157529 166157646 /nfs/dbraw/zinc/15/76/46/166157646.db2.gz HXJGFDIZSMWOGY-UHFFFAOYSA-N 1 0 114.148 -0.753 50 0 in-vitro ABAARO CC(N)=[NH2+] 4897337 166230680 /nfs/dbraw/zinc/23/06/80/166230680.db2.gz OQLZINXFSUDMHM-UHFFFAOYSA-N 1 0 58.084 -0.058 50 0 in-vitro ABAARO CC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-] 4556609 166231202 /nfs/dbraw/zinc/23/12/02/166231202.db2.gz UYZFAUAYFLEHRC-ZCFIWIBFSA-N 1 0 173.216 -0.235 50 0 in-vivo ABAARO CC(=O)C1C[NH2+]C1 82828788 166236922 /nfs/dbraw/zinc/23/69/22/166236922.db2.gz CJNWKQKFHSMHHI-UHFFFAOYSA-N 1 0 99.133 -0.205 50 0 in-vitro ABAARO CC(=O)CC(C)(C)[n+]1cn(C)nn1 13116063 166240332 /nfs/dbraw/zinc/24/03/32/166240332.db2.gz BZTRWQGMBNALOZ-UHFFFAOYSA-N 1 0 183.235 -0.183 50 0 ABAARO CC(=O)CC[C@H]([NH3+])C(N)=O 6761311 166241552 /nfs/dbraw/zinc/24/15/52/166241552.db2.gz AULUINXDLCVMOX-YFKPBYRVSA-N 1 0 144.174 -0.832 50 0 ABAARO CC(=O)CC[NH3+] 34588434 166241858 /nfs/dbraw/zinc/24/18/58/166241858.db2.gz SUVYXKDAVYFUMG-UHFFFAOYSA-N 1 0 87.122 -0.076 50 0 ABAARO CC(=O)CN1CCN(C)CC1 23094201 166244252 /nfs/dbraw/zinc/24/42/52/166244252.db2.gz RJFFVAGYPXHKIN-UHFFFAOYSA-N 1 0 156.229 -0.177 50 0 in-vitro ABAARO CC(=O)C[NH3+] 4658570 166244307 /nfs/dbraw/zinc/24/43/07/166244307.db2.gz BCDGQXUMWHRQCB-UHFFFAOYSA-N 1 0 73.095 -0.466 50 0 endogenous,in-man ABAARO CC(=O)CN(C)CCO 19092813 166244658 /nfs/dbraw/zinc/24/46/58/166244658.db2.gz GRTIEUQWLHMBFD-UHFFFAOYSA-N 1 0 131.175 -0.501 50 0 in-vitro ABAARO CC(=O)CN1CC[NH2+]CC1 19673237 166245279 /nfs/dbraw/zinc/24/52/79/166245279.db2.gz LWAQMFOMLLTHKZ-UHFFFAOYSA-N 1 0 142.202 -0.519 50 0 ABAARO CC(=O)C[C@H]1COCC[NH2+]1 76575833 166246517 /nfs/dbraw/zinc/24/65/17/166246517.db2.gz SCWSTFVHMXJAOX-ZETCQYMHSA-N 1 0 143.186 -0.046 50 0 in-vitro ABAARO CC(=O)N(C)[C@@H]1CC[NH2+]C1 2522721 166251224 /nfs/dbraw/zinc/25/12/24/166251224.db2.gz KOEKUQRWTOSZOR-SSDOTTSWSA-N 1 0 142.202 -0.173 50 0 in-vitro ABAARO CC(=O)N(C)C1C[NH2+]C1 66340130 166251376 /nfs/dbraw/zinc/25/13/76/166251376.db2.gz IEZPZICUISHPCM-UHFFFAOYSA-N 1 0 128.175 -0.564 50 0 in-vitro ABAARO CC(=O)N(C)CCC[NH3+] 19833890 166252354 /nfs/dbraw/zinc/25/23/54/166252354.db2.gz PEMHCPZCFJGAEL-UHFFFAOYSA-N 1 0 130.191 -0.187 50 0 ABAARO CC(=O)N(C)Cc1nc(CC[NH3+])no1 169676238 166252436 /nfs/dbraw/zinc/25/24/36/166252436.db2.gz BZYWBSMFUNQIHH-UHFFFAOYSA-N 1 0 198.226 -0.451 50 0 ABAARO CC(=O)N(C)[C@H]1CC[NH2+]C1 12954933 166252669 /nfs/dbraw/zinc/25/26/69/166252669.db2.gz KOEKUQRWTOSZOR-ZETCQYMHSA-N 1 0 142.202 -0.173 50 0 in-vitro ABAARO CC(=O)N1CC([NH3+])C1 71372465 166258027 /nfs/dbraw/zinc/25/80/27/166258027.db2.gz YUJHTWYBKVAQEN-UHFFFAOYSA-N 1 0 114.148 -0.824 50 0 in-vitro ABAARO CC(=O)N1CC(C[NH3+])C1 83141958 166258174 /nfs/dbraw/zinc/25/81/74/166258174.db2.gz YUTLQJWEGKHPKK-UHFFFAOYSA-N 1 0 128.175 -0.577 50 0 ABAARO CC(=O)N1CC2(C[NH2+]C2)C1 139794391 166258721 /nfs/dbraw/zinc/25/87/21/166258721.db2.gz RMZXKKRADUUSOZ-UHFFFAOYSA-N 1 0 140.186 -0.562 50 0 in-vitro ABAARO CC(=O)N1CCC([NH3+])CC1 2530002 166259188 /nfs/dbraw/zinc/25/91/88/166259188.db2.gz NLHBHVGPMMXWIM-UHFFFAOYSA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO CC(=O)N1CCC[NH2+]CC1 4521106 166260036 /nfs/dbraw/zinc/26/00/36/166260036.db2.gz TWJPZMYNUBAUGA-UHFFFAOYSA-N 1 0 142.202 -0.172 50 0 in-vitro ABAARO CC(=O)N1CCN(C2C[NH2+]C2)CC1 54931370 166260135 /nfs/dbraw/zinc/26/01/35/166260135.db2.gz IOXGBLHXIBUZFI-UHFFFAOYSA-N 1 0 183.255 -0.878 50 0 ABAARO CC(=O)N1CCN(C2CC([NH3+])C2)CC1 83824857 166260260 /nfs/dbraw/zinc/26/02/60/166260260.db2.gz YOZJAEULIFWWNV-UHFFFAOYSA-N 1 0 197.282 -0.360 50 0 in-vitro ABAARO CC(=O)N1CCN(CC[NH3+])CC1 20181582 166260518 /nfs/dbraw/zinc/26/05/18/166260518.db2.gz IEXLKUJTTDIYQW-UHFFFAOYSA-N 1 0 171.244 -0.891 50 0 in-vitro ABAARO CC(=O)N1CCN(C(N)=[NH2+])CC1 2599496 166260798 /nfs/dbraw/zinc/26/07/98/166260798.db2.gz DJMUBYMCDJLVJJ-UHFFFAOYSA-N 1 0 170.216 -0.956 50 0 in-vitro ABAARO CC(=O)N1CCCN(C(N)=[NH2+])CC1 40448247 166260842 /nfs/dbraw/zinc/26/08/42/166260842.db2.gz JGMOVCHAKGLKAR-UHFFFAOYSA-N 1 0 184.243 -0.566 50 0 ABAARO CC(=O)N1CCC[C@H]([NH3+])C1 19093135 166260872 /nfs/dbraw/zinc/26/08/72/166260872.db2.gz IXINAEREEWKDJW-ZETCQYMHSA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO CC(=O)N1CCCN(CC[NH3+])CC1 25336357 166261140 /nfs/dbraw/zinc/26/11/40/166261140.db2.gz RYUJXKQEZJLFDB-UHFFFAOYSA-N 1 0 185.271 -0.501 50 0 in-vitro ABAARO CC(=O)N1CCC[C@@H]([NH3+])C1 19093133 166261181 /nfs/dbraw/zinc/26/11/81/166261181.db2.gz IXINAEREEWKDJW-SSDOTTSWSA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO CC(=O)N1CC[NH2+]CC1 19230119 166261214 /nfs/dbraw/zinc/26/12/14/166261214.db2.gz PKDPUENCROCRCH-UHFFFAOYSA-N 1 0 128.175 -0.562 50 0 in-vitro ABAARO CC(=O)N1CCCN(CCC[NH3+])CC1 25336362 166261353 /nfs/dbraw/zinc/26/13/53/166261353.db2.gz YRLPARYNACLMET-UHFFFAOYSA-N 1 0 199.298 -0.111 50 0 ABAARO CC(=O)N1CCN(CCC[NH3+])CC1 20181715 166261743 /nfs/dbraw/zinc/26/17/43/166261743.db2.gz RSXHTKGIQPDYQI-UHFFFAOYSA-N 1 0 185.271 -0.501 50 0 ABAARO CC(=O)N1CC[NH+](CCC(N)=O)CC1 25703550 166261990 /nfs/dbraw/zinc/26/19/90/166261990.db2.gz BNRGXOYJASPSTR-UHFFFAOYSA-N 1 0 199.254 -0.974 50 0 ABAARO CC(=O)N1CCN(C(=O)CC[NH3+])CC1 2599497 166262070 /nfs/dbraw/zinc/26/20/70/166262070.db2.gz ANMSVTXATSIOEY-UHFFFAOYSA-N 1 0 199.254 -0.974 50 0 ABAARO CC(=O)N1CC[NH2+][C@H](C)C1 39079064 166262900 /nfs/dbraw/zinc/26/29/00/166262900.db2.gz BRAYYCBKNOERRJ-ZCFIWIBFSA-N 1 0 142.202 -0.173 50 0 in-vitro ABAARO CC(=O)N1CCO[C@@H](C[NH3+])C1 11887037 166262972 /nfs/dbraw/zinc/26/29/72/166262972.db2.gz WEOXBHHRWCGBAA-ZETCQYMHSA-N 1 0 158.201 -0.808 50 0 ABAARO CC(=O)N1CC[C@@]2(O)CC[NH2+]C[C@H]2C1 253495642 166263155 /nfs/dbraw/zinc/26/31/55/166263155.db2.gz MFCWCVADLJASLV-UWVGGRQHSA-N 1 0 198.266 -0.421 50 0 ABAARO CC(=O)N1CC[C@@H]([NH3+])C1 42684330 166263424 /nfs/dbraw/zinc/26/34/24/166263424.db2.gz QTFVAHXVSVHNQR-ZCFIWIBFSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CC(=O)N1CC[C@@]2(O)CC[NH2+]C[C@@H]2C1 253495644 166263740 /nfs/dbraw/zinc/26/37/40/166263740.db2.gz MFCWCVADLJASLV-ZJUUUORDSA-N 1 0 198.266 -0.421 50 0 ABAARO CC(=O)N1CCO[C@H](C[NH3+])C1 11887041 166263904 /nfs/dbraw/zinc/26/39/04/166263904.db2.gz WEOXBHHRWCGBAA-SSDOTTSWSA-N 1 0 158.201 -0.808 50 0 ABAARO CC(=O)N1CC[C@@H](C[NH3+])C1 50246181 166264107 /nfs/dbraw/zinc/26/41/07/166264107.db2.gz BFAUUMCYJKZGPW-ZETCQYMHSA-N 1 0 142.202 -0.187 50 0 in-vitro ABAARO CC(=O)N1CC[C@H](C[NH3+])C1 50246180 166264256 /nfs/dbraw/zinc/26/42/56/166264256.db2.gz BFAUUMCYJKZGPW-SSDOTTSWSA-N 1 0 142.202 -0.187 50 0 in-vitro ABAARO CC(=O)N1CC[NH2+][C@@H](C)C1 39079006 166264352 /nfs/dbraw/zinc/26/43/52/166264352.db2.gz BRAYYCBKNOERRJ-LURJTMIESA-N 1 0 142.202 -0.173 50 0 in-vitro ABAARO CC(=O)N1CC[C@]2(O)CC[NH2+]C[C@H]2C1 253495643 166264816 /nfs/dbraw/zinc/26/48/16/166264816.db2.gz MFCWCVADLJASLV-VHSXEESVSA-N 1 0 198.266 -0.421 50 0 ABAARO CC(=O)N1CC[C@]2(O)CC[NH2+]C[C@@H]2C1 253495641 166265009 /nfs/dbraw/zinc/26/50/09/166265009.db2.gz MFCWCVADLJASLV-NXEZZACHSA-N 1 0 198.266 -0.421 50 0 ABAARO CC(=O)N1CC[C@H]([NH3+])C1 42684328 166265196 /nfs/dbraw/zinc/26/51/96/166265196.db2.gz QTFVAHXVSVHNQR-LURJTMIESA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CC(=O)N1C[C@@H]2C[NH2+]C[C@@H]2C1 83824224 166266232 /nfs/dbraw/zinc/26/62/32/166266232.db2.gz JVTWFZWFTGAAGI-OCAPTIKFSA-N 1 0 154.213 -0.316 50 0 in-vitro ABAARO CC(=O)N1C[C@@H]2CC[NH2+][C@@H]2C1 36287516 166266436 /nfs/dbraw/zinc/26/64/36/166266436.db2.gz WBOOCNIUGLEZIX-JGVFFNPUSA-N 1 0 154.213 -0.173 50 0 ABAARO CC(=O)N1C[C@H]2CC[NH2+]C[C@H]21 95743362 166266621 /nfs/dbraw/zinc/26/66/21/166266621.db2.gz NSZFCGYEVWVLOI-HTQZYQBOSA-N 1 0 154.213 -0.173 50 0 ABAARO CC(=O)NC1=[NH+]CCCN1C 3075397 166268412 /nfs/dbraw/zinc/26/84/12/166268412.db2.gz ZCXZOKDVNQWKLF-UHFFFAOYSA-N 1 0 155.201 -0.186 50 0 ABAARO CC(=O)NC1CC[NH2+]CC1 1346172 166269912 /nfs/dbraw/zinc/26/99/12/166269912.db2.gz YLWUSMHZABTZGP-UHFFFAOYSA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CC(=O)NC1C[NH2+]C1 20445549 166270181 /nfs/dbraw/zinc/27/01/81/166270181.db2.gz SXGRRNXWWIQUOO-UHFFFAOYSA-N 1 0 114.148 -0.906 50 0 in-vitro ABAARO CC(=O)N1[C@H](C[NH3+])CC[C@@H]1CC(N)=O 77011039 166270246 /nfs/dbraw/zinc/27/02/46/166270246.db2.gz HUPLAYHRCRNJAN-SFYZADRCSA-N 1 0 199.254 -0.800 50 0 ABAARO CC(=O)NC1CC([NH3+])C1 36256443 166270343 /nfs/dbraw/zinc/27/03/43/166270343.db2.gz CFUVFJNZAXAVKB-UHFFFAOYSA-N 1 0 128.175 -0.388 50 0 in-vitro ABAARO CC(=O)NCC[NH3+] 1651847 166272588 /nfs/dbraw/zinc/27/25/88/166272588.db2.gz DAKZISABEDGGSV-UHFFFAOYSA-N 1 0 102.137 -0.919 50 0 in-vitro ABAARO CC(=O)NCCC[NH3+] 13511460 166272984 /nfs/dbraw/zinc/27/29/84/166272984.db2.gz YFZBPSXRYCOKCW-UHFFFAOYSA-N 1 0 116.164 -0.529 50 0 in-vitro ABAARO CC(=O)NCCCC[NH3+] 1529505 166273434 /nfs/dbraw/zinc/27/34/34/166273434.db2.gz KLZGKIDSEJWEDW-UHFFFAOYSA-N 1 0 130.191 -0.139 50 0 endogenous,in-man ABAARO CC(=O)NC[C@@H]1CCC[NH2+]1 53253255 166273866 /nfs/dbraw/zinc/27/38/66/166273866.db2.gz CVQWLGWRTGXOIE-ZETCQYMHSA-N 1 0 142.202 -0.126 50 0 ABAARO CC(=O)NC[C@H]1COCC[NH2+]1 204023333 166274228 /nfs/dbraw/zinc/27/42/28/166274228.db2.gz XPDWTHGEZCMCGO-ZETCQYMHSA-N 1 0 158.201 -0.889 50 0 ABAARO CC(=O)NC[C@@H]1COCC[NH2+]1 204023324 166274383 /nfs/dbraw/zinc/27/43/83/166274383.db2.gz XPDWTHGEZCMCGO-SSDOTTSWSA-N 1 0 158.201 -0.889 50 0 ABAARO CC(=O)NC[C@H](C)C[NH3+] 44069288 166274388 /nfs/dbraw/zinc/27/43/88/166274388.db2.gz KPYAYJPVNXTYPE-RXMQYKEDSA-N 1 0 130.191 -0.283 50 0 in-vitro ABAARO CC(=O)NC[C@H]1C[NH2+]CCO1 35218764 166274452 /nfs/dbraw/zinc/27/44/52/166274452.db2.gz UGPSGKBXOZVVCV-SSDOTTSWSA-N 1 0 158.201 -0.889 50 0 in-vitro ABAARO CC(=O)NC[C@@H]1C[NH2+]CCO1 35218762 166274802 /nfs/dbraw/zinc/27/48/02/166274802.db2.gz UGPSGKBXOZVVCV-ZETCQYMHSA-N 1 0 158.201 -0.889 50 0 in-vitro ABAARO CC(=O)NC[C@@H](C)C[NH3+] 44069285 166275848 /nfs/dbraw/zinc/27/58/48/166275848.db2.gz KPYAYJPVNXTYPE-YFKPBYRVSA-N 1 0 130.191 -0.283 50 0 in-vitro ABAARO CC(=O)NC[C@H]1CCC[NH2+]1 53253256 166275868 /nfs/dbraw/zinc/27/58/68/166275868.db2.gz CVQWLGWRTGXOIE-SSDOTTSWSA-N 1 0 142.202 -0.126 50 0 ABAARO CC(=O)NCc1nc(CC[NH3+])no1 169676240 166278503 /nfs/dbraw/zinc/27/85/03/166278503.db2.gz YMQLUXNENWPWQQ-UHFFFAOYSA-N 1 0 184.199 -0.793 50 0 ABAARO CC(=O)N[C@@H]1CC[NH2+]C1 2522720 166280585 /nfs/dbraw/zinc/28/05/85/166280585.db2.gz HDCCJUCOIKLZNM-ZCFIWIBFSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO CC(=O)N[C@@]12C[NH2+]CC[C@@H]1CN(C)C2 252487675 166280635 /nfs/dbraw/zinc/28/06/35/166280635.db2.gz HZKWHMYYCGUVNX-NXEZZACHSA-N 1 0 197.282 -0.584 50 0 ABAARO CC(=O)N[C@@H]1CCC[NH2+]C1 4298638 166280765 /nfs/dbraw/zinc/28/07/65/166280765.db2.gz BCXSCZDWARFWAW-SSDOTTSWSA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CC(=O)N[C@@H](CCCC[NH3+])C(N)=O 2575533 166281145 /nfs/dbraw/zinc/28/11/45/166281145.db2.gz RXDBWNXJJIDFEF-ZETCQYMHSA-N 1 0 187.243 -0.895 50 0 in-vitro ABAARO CC(=O)N[C@H]1CC[NH2+]C1 2572185 166282689 /nfs/dbraw/zinc/28/26/89/166282689.db2.gz HDCCJUCOIKLZNM-LURJTMIESA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO CC(=O)N[C@H]1CCC[NH2+]C1 4298639 166282692 /nfs/dbraw/zinc/28/26/92/166282692.db2.gz BCXSCZDWARFWAW-ZETCQYMHSA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CC(=O)Nc1ccnn1CC[NH3+] 77011008 166285255 /nfs/dbraw/zinc/28/52/55/166285255.db2.gz XJCVMSIABAZHFL-UHFFFAOYSA-N 1 0 168.200 -0.200 50 0 ABAARO CC(=O)Nc1nnc(CC[NH3+])s1 58231788 166287034 /nfs/dbraw/zinc/28/70/34/166287034.db2.gz OOMSUTIRIYHLME-UHFFFAOYSA-N 1 0 186.240 -0.002 50 0 ABAARO CC(=O)Nc1cnn(CC[NH3+])c1 35605822 166287232 /nfs/dbraw/zinc/28/72/32/166287232.db2.gz XMHYTDYMNUIFCM-UHFFFAOYSA-N 1 0 168.200 -0.200 50 0 ABAARO CC(=O)O[C@@H]1COC[C@H]1[NH+](C)C 39089777 166290326 /nfs/dbraw/zinc/29/03/26/166290326.db2.gz FOCVIVNLXMHGRQ-HTQZYQBOSA-N 1 0 173.212 -0.122 50 0 ABAARO CC(=O)O[C@@H]1CC[NH2+]C1 34445509 166291853 /nfs/dbraw/zinc/29/18/53/166291853.db2.gz AKCMCFPQVUTWFW-ZCFIWIBFSA-N 1 0 129.159 -0.089 50 0 in-vitro ABAARO CC(=O)O[C@@H]1COC[C@@H]1[NH+](C)C 39089775 166291888 /nfs/dbraw/zinc/29/18/88/166291888.db2.gz FOCVIVNLXMHGRQ-JGVFFNPUSA-N 1 0 173.212 -0.122 50 0 ABAARO CC(=O)O[C@H]1COC[C@@H]1[NH+](C)C 39089776 166292361 /nfs/dbraw/zinc/29/23/61/166292361.db2.gz FOCVIVNLXMHGRQ-YUMQZZPRSA-N 1 0 173.212 -0.122 50 0 ABAARO CC(=O)O[C@H]1COC[C@H]1[NH+](C)C 39089778 166293326 /nfs/dbraw/zinc/29/33/26/166293326.db2.gz FOCVIVNLXMHGRQ-SFYZADRCSA-N 1 0 173.212 -0.122 50 0 ABAARO CC(=O)O[C@H]1CC[NH2+]C1 34445511 166293369 /nfs/dbraw/zinc/29/33/69/166293369.db2.gz AKCMCFPQVUTWFW-LURJTMIESA-N 1 0 129.159 -0.089 50 0 in-vitro ABAARO CC(=O)[C@@H]([NH3+])Cc1cnc[nH]1 3650070 166297691 /nfs/dbraw/zinc/29/76/91/166297691.db2.gz BLKFEXKSMJLHDD-ZETCQYMHSA-N 1 0 153.185 -0.132 50 0 ABAARO CC(=O)[C@@H](C)[NH3+] 6468719 166298213 /nfs/dbraw/zinc/29/82/13/166298213.db2.gz OLYWGXUJESDUAC-GSVOUGTGSA-N 1 0 87.122 -0.077 50 0 in-vitro ABAARO CC(=O)[C@@H]1C[NH2+]CCO1 95635326 166302396 /nfs/dbraw/zinc/30/23/96/166302396.db2.gz SUKQFFFOGFYYHR-LURJTMIESA-N 1 0 129.159 -0.436 50 0 in-vitro ABAARO CC(=O)[C@H](C)[NH3+] 6467705 166305253 /nfs/dbraw/zinc/30/52/53/166305253.db2.gz OLYWGXUJESDUAC-VKHMYHEASA-N 1 0 87.122 -0.077 50 0 in-vitro ABAARO CC(=O)[C@H]([NH3+])Cc1cnc[nH]1 3650068 166308652 /nfs/dbraw/zinc/30/86/52/166308652.db2.gz BLKFEXKSMJLHDD-SSDOTTSWSA-N 1 0 153.185 -0.132 50 0 ABAARO CC(=O)[C@H]1C[NH2+]CCO1 95635327 166312113 /nfs/dbraw/zinc/31/21/13/166312113.db2.gz SUKQFFFOGFYYHR-ZCFIWIBFSA-N 1 0 129.159 -0.436 50 0 in-vitro ABAARO CC(C)(C(N)=O)N1CC[NH2+]CC1 37945640 166342851 /nfs/dbraw/zinc/34/28/51/166342851.db2.gz UVQCDRALXOGZQF-UHFFFAOYSA-N 1 0 171.244 -0.845 50 0 in-vitro ABAARO CC(C)(C)[NH2+]CC(N)=O 20056724 166362069 /nfs/dbraw/zinc/36/20/69/166362069.db2.gz KFWVHGPZNYEBQI-UHFFFAOYSA-N 1 0 130.191 -0.140 50 0 in-vitro ABAARO CC(C)(C)NC(=O)C[NH3+] 4207149 166362197 /nfs/dbraw/zinc/36/21/97/166362197.db2.gz VNFJIBZRKDALBZ-UHFFFAOYSA-N 1 0 130.191 -0.140 50 0 in-vitro ABAARO CC(C)(C)NC(=O)[C@@H]1C[NH2+]CCN1 26893390 166363022 /nfs/dbraw/zinc/36/30/22/166363022.db2.gz OEZDMLLCIUSINT-ZETCQYMHSA-N 1 0 185.271 -0.538 50 0 in-vitro ABAARO CC(C)(C)NC(=O)CN1CC[NH2+]CC1 19976678 166363524 /nfs/dbraw/zinc/36/35/24/166363524.db2.gz ZMEAITXOZDERTM-UHFFFAOYSA-N 1 0 199.298 -0.194 50 0 in-vitro ABAARO CC(C)(C)[NH2+]C[C@@H](O)CO 4977722 166364732 /nfs/dbraw/zinc/36/47/32/166364732.db2.gz JWBMVCAZXJMSOX-ZCFIWIBFSA-N 1 0 147.218 -0.272 50 0 ABAARO CC(C)(C)NS(=O)(=O)CC[NH3+] 11584656 166365779 /nfs/dbraw/zinc/36/57/79/166365779.db2.gz RCKRAFLGAVAWLS-UHFFFAOYSA-N 1 0 180.273 -0.337 50 0 in-vitro ABAARO CC(C)(C)[NH2+]C[C@H](O)CO 403194 166366859 /nfs/dbraw/zinc/36/68/59/166366859.db2.gz JWBMVCAZXJMSOX-LURJTMIESA-N 1 0 147.218 -0.272 50 0 ABAARO CC(C)(C)OC(=O)C[C@H]([NH3+])C(N)=O 71257054 166367494 /nfs/dbraw/zinc/36/74/94/166367494.db2.gz HSLAXUQCLAYCPA-YFKPBYRVSA-N 1 0 188.227 -0.469 50 0 ABAARO CC(C)(C)OC(=O)N[C@H](C[NH3+])CO 83341570 166370228 /nfs/dbraw/zinc/37/02/28/166370228.db2.gz CUFWQCDBEALMAQ-ZCFIWIBFSA-N 1 0 190.243 -0.169 50 0 ABAARO CC(C)(C)OC(=O)N[C@@H](C[NH3+])CO 218625148 166370278 /nfs/dbraw/zinc/37/02/78/166370278.db2.gz CUFWQCDBEALMAQ-LURJTMIESA-N 1 0 190.243 -0.169 50 0 ABAARO CC(C)(C)OC(=O)[C@@H]1NCC12C[NH2+]C2 98074355 166370911 /nfs/dbraw/zinc/37/09/11/166370911.db2.gz OPTDWRLRSYCDKW-ZETCQYMHSA-N 1 0 198.266 -0.111 50 0 ABAARO CC(C)(C)OC(=O)[C@H]1NCC12C[NH2+]C2 98074354 166371005 /nfs/dbraw/zinc/37/10/05/166371005.db2.gz OPTDWRLRSYCDKW-SSDOTTSWSA-N 1 0 198.266 -0.111 50 0 ABAARO CC(C)(C)OC(=O)NC[C@@H](O)C[NH3+] 2529292 166371008 /nfs/dbraw/zinc/37/10/08/166371008.db2.gz LZNOKWJGNPKUSE-LURJTMIESA-N 1 0 190.243 -0.169 50 0 ABAARO CC(C)(C)OC(=O)NC[C@H](N)C[NH3+] 39091113 166371326 /nfs/dbraw/zinc/37/13/26/166371326.db2.gz QVPSOVQERIPRMD-ZCFIWIBFSA-N 1 0 189.259 -0.203 50 0 in-vitro ABAARO CC(C)(C)OC(=O)[C@@H](O)C[NH3+] 83825223 166371531 /nfs/dbraw/zinc/37/15/31/166371531.db2.gz IYRULVWLVRRRIS-YFKPBYRVSA-N 1 0 161.201 -0.352 50 0 ABAARO CC(C)(C)OC(=O)NC[C@H](O)C[NH3+] 38973814 166371605 /nfs/dbraw/zinc/37/16/05/166371605.db2.gz LZNOKWJGNPKUSE-ZCFIWIBFSA-N 1 0 190.243 -0.169 50 0 ABAARO CC(C)(C)OC(=O)NC[C@@H](N)C[NH3+] 39091114 166371607 /nfs/dbraw/zinc/37/16/07/166371607.db2.gz QVPSOVQERIPRMD-LURJTMIESA-N 1 0 189.259 -0.203 50 0 in-vitro ABAARO CC(C)(C)OC(=O)[C@H](O)C[NH3+] 83825221 166371637 /nfs/dbraw/zinc/37/16/37/166371637.db2.gz IYRULVWLVRRRIS-RXMQYKEDSA-N 1 0 161.201 -0.352 50 0 ABAARO CC(C)(C)[C@H]([NH3+])C(N)=O 13351723 166379808 /nfs/dbraw/zinc/37/98/08/166379808.db2.gz QCVCCWSPZIUXEA-SCSAIBSYSA-N 1 0 130.191 -0.155 50 0 in-vitro ABAARO CC(=O)NN1Cc2ccccc2C1=[NH2+] 118919694 166283619 /nfs/dbraw/zinc/28/36/19/166283619.db2.gz FLQQIEPERWHEPS-UHFFFAOYSA-O 1 0 190.226 -0.031 50 0 ABAARO CC(C)(C[NH3+])OCCO 59160440 166393786 /nfs/dbraw/zinc/39/37/86/166393786.db2.gz GCTTZFAXTLTTOR-UHFFFAOYSA-N 1 0 133.191 -0.267 50 0 in-vitro ABAARO CC(C)(C[NH3+])C(N)=O 22013350 166394052 /nfs/dbraw/zinc/39/40/52/166394052.db2.gz HKQZJXVIXAPOPZ-UHFFFAOYSA-N 1 0 116.164 -0.543 50 0 in-vitro ABAARO CC(C)(C[NH3+])S(C)(=O)=O 52788907 166394667 /nfs/dbraw/zinc/39/46/67/166394667.db2.gz JKSYLPNQMALDRP-UHFFFAOYSA-N 1 0 151.231 -0.232 50 0 in-vitro ABAARO CC(C)(C[NH3+])N1CCS(=O)CC1 49691544 166394699 /nfs/dbraw/zinc/39/46/99/166394699.db2.gz TUJICTIHJSRKFK-UHFFFAOYSA-N 1 0 190.312 -0.212 50 0 in-vitro ABAARO CC(C)(C[NH3+])NS(C)(=O)=O 40366619 166394952 /nfs/dbraw/zinc/39/49/52/166394952.db2.gz ODUQDEOVSWIZAO-UHFFFAOYSA-N 1 0 166.246 -0.727 50 0 in-vitro ABAARO CC(C)(C[NH3+])CO 2527950 166395396 /nfs/dbraw/zinc/39/53/96/166395396.db2.gz FNVOFDGAASRDQY-UHFFFAOYSA-N 1 0 103.165 -0.036 50 0 in-vitro ABAARO CC(C)(CO)NC(=O)[C@@H]1CCC[NH2+]1 35605403 166396268 /nfs/dbraw/zinc/39/62/68/166396268.db2.gz SIJKAESPFFMURU-ZETCQYMHSA-N 1 0 186.255 -0.375 50 0 ABAARO CC(C)(CO)N1CC[NH2+]CC1 38120554 166396395 /nfs/dbraw/zinc/39/63/95/166396395.db2.gz PZCAATRCZPVQPA-UHFFFAOYSA-N 1 0 158.245 -0.338 50 0 ABAARO CC(C)(CO)NC(=O)CC[NH3+] 17673642 166396481 /nfs/dbraw/zinc/39/64/81/166396481.db2.gz RXDRALLGHSKVGH-UHFFFAOYSA-N 1 0 160.217 -0.778 50 0 ABAARO CC(C)(CO)NC(=O)C(C)(C)[NH3+] 40920633 166396627 /nfs/dbraw/zinc/39/66/27/166396627.db2.gz XWHCUJQZILEWKU-UHFFFAOYSA-N 1 0 174.244 -0.389 50 0 ABAARO CC(C)(CO)[NH2+]CCO 2159530 166396631 /nfs/dbraw/zinc/39/66/31/166396631.db2.gz GRLBHPWORYJVEH-UHFFFAOYSA-N 1 0 133.191 -0.661 50 0 in-vitro ABAARO CC(C)(CO)NC(=O)[C@H]1CCC[NH2+]1 35605407 166396680 /nfs/dbraw/zinc/39/66/80/166396680.db2.gz SIJKAESPFFMURU-SSDOTTSWSA-N 1 0 186.255 -0.375 50 0 ABAARO CC(C)([NH3+])C(=O)NCCCO 34249558 166398378 /nfs/dbraw/zinc/39/83/78/166398378.db2.gz MUGIGXZITOTTOB-UHFFFAOYSA-N 1 0 160.217 -0.778 50 0 ABAARO CC(C)([NH3+])CC(N)=O 34550389 166398740 /nfs/dbraw/zinc/39/87/40/166398740.db2.gz BQVGZFQLSSJSMW-UHFFFAOYSA-N 1 0 116.164 -0.401 50 0 in-vitro ABAARO CC(C)([NH3+])C(=O)N1CC[C@H](O)C1 42783701 166398978 /nfs/dbraw/zinc/39/89/78/166398978.db2.gz GANLRGFGXHOBJB-LURJTMIESA-N 1 0 172.228 -0.683 50 0 ABAARO CC(C)([NH3+])C(=O)N1CCOCC1 19672349 166399197 /nfs/dbraw/zinc/39/91/97/166399197.db2.gz SPPYGZLFIWWRKS-UHFFFAOYSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO CC(C)([NH3+])C(=O)N1CCC(O)CC1 40920280 166399483 /nfs/dbraw/zinc/39/94/83/166399483.db2.gz ZTOBLGJJUDAPRD-UHFFFAOYSA-N 1 0 186.255 -0.293 50 0 in-vitro ABAARO CC(C)(N)C(N)=[NH2+] 78724685 166399946 /nfs/dbraw/zinc/39/99/46/166399946.db2.gz DBEGNWBZBNPION-UHFFFAOYSA-N 1 0 101.153 -0.340 50 0 in-vitro ABAARO CC(C)([NH3+])CON 77252534 166403440 /nfs/dbraw/zinc/40/34/40/166403440.db2.gz NTHHTDKJIMMKLI-UHFFFAOYSA-N 1 0 104.153 -0.386 50 0 ABAARO CC(C)(O)[C@H](O)C[NH3+] 13354801 166411844 /nfs/dbraw/zinc/41/18/44/166411844.db2.gz BVWUNQADJNOXKU-SCSAIBSYSA-N 1 0 119.164 -0.923 50 0 ABAARO CC(C)CNC(=O)CN1CC[NH2+]CC1 19976553 166467175 /nfs/dbraw/zinc/46/71/75/166467175.db2.gz KZOJMUSNCXUPRF-UHFFFAOYSA-N 1 0 199.298 -0.336 50 0 in-vitro ABAARO CC(C)CNC(=O)C[NH3+] 11956597 166467491 /nfs/dbraw/zinc/46/74/91/166467491.db2.gz RRSSLJCGIBNHIW-UHFFFAOYSA-N 1 0 130.191 -0.283 50 0 in-vitro ABAARO CC(C)C[NH2+]CC(N)=O 20282215 166470926 /nfs/dbraw/zinc/47/09/26/166470926.db2.gz QJRIYJBZWXFFSH-UHFFFAOYSA-N 1 0 130.191 -0.283 50 0 in-vitro ABAARO CC(C)COC[C@@H](O)C[NH3+] 8732087 166478386 /nfs/dbraw/zinc/47/83/86/166478386.db2.gz TVWDJNUBZPEENC-ZETCQYMHSA-N 1 0 147.218 -0.021 50 0 in-vitro ABAARO CC(C)N1C(=O)N[C@@]2(CC[NH2+]C2)C1=O 82160267 166516237 /nfs/dbraw/zinc/51/62/37/166516237.db2.gz JBVRTLYCOCUHJM-SECBINFHSA-N 1 0 197.238 -0.321 50 0 in-vitro ABAARO CC(C)[NH+](CCO)CCO 394095 166516655 /nfs/dbraw/zinc/51/66/55/166516655.db2.gz HHRGNKUNRVABBN-UHFFFAOYSA-N 1 0 147.218 -0.319 50 0 ABAARO CC(C)N1CCN(C(N)=[NH2+])CC1 2599531 166521201 /nfs/dbraw/zinc/52/12/01/166521201.db2.gz WLQWTDSLRYOIHJ-UHFFFAOYSA-N 1 0 170.260 -0.094 50 0 ABAARO CC(C)N1C[C@@H]([NH3+])CC1=O 19090016 166523927 /nfs/dbraw/zinc/52/39/27/166523927.db2.gz GJVWZPJQVNYMHB-LURJTMIESA-N 1 0 142.202 -0.046 50 0 in-vitro ABAARO CC(C)NC(N)=[NH2+] 15265472 166527136 /nfs/dbraw/zinc/52/71/36/166527136.db2.gz UZEKTDVGUQCDBI-UHFFFAOYSA-N 1 0 101.153 -0.122 50 0 ABAARO CC(C)N1C[C@H]([NH3+])CC1=O 19090019 166528284 /nfs/dbraw/zinc/52/82/84/166528284.db2.gz GJVWZPJQVNYMHB-ZCFIWIBFSA-N 1 0 142.202 -0.046 50 0 in-vitro ABAARO CC(C)NC(=O)CC[NH3+] 11755109 166530618 /nfs/dbraw/zinc/53/06/18/166530618.db2.gz GAECNGVBKMNHGG-UHFFFAOYSA-N 1 0 130.191 -0.140 50 0 in-vitro ABAARO CC(C)[NH2+]C[C@H](O)CO 2560752 166542083 /nfs/dbraw/zinc/54/20/83/166542083.db2.gz YKBZGEJJKPNRSI-LURJTMIESA-N 1 0 133.191 -0.662 50 0 in-vitro ABAARO CC(C)[C@@H]([NH3+])CO 392016 166576315 /nfs/dbraw/zinc/57/63/15/166576315.db2.gz NWYYWIJOWOLJNR-YFKPBYRVSA-N 1 0 103.165 -0.038 50 0 biogenic,in-vitro ABAARO CC(C)[C@@H]([NH3+])C(=O)NCCO 37468771 166577750 /nfs/dbraw/zinc/57/77/50/166577750.db2.gz YGXOCCKTFXPKPQ-ZCFIWIBFSA-N 1 0 160.217 -0.922 50 0 ABAARO CC(C)[C@H]([NH3+])C(=O)N1CC[C@H](O)C1 42783695 166606895 /nfs/dbraw/zinc/60/68/95/166606895.db2.gz SNYWLGMXKDGXMA-YUMQZZPRSA-N 1 0 186.255 -0.437 50 0 ABAARO CC1(C)C(=O)NC[C@@H]1[NH3+] 76572144 166664206 /nfs/dbraw/zinc/66/42/06/166664206.db2.gz SDMORDSHKGMDJC-BYPYZUCNSA-N 1 0 128.175 -0.530 50 0 in-vitro ABAARO CC1(C)C[NH2+]CCN1S(C)(=O)=O 62567675 166682514 /nfs/dbraw/zinc/68/25/14/166682514.db2.gz CPCSGLIYTODURB-UHFFFAOYSA-N 1 0 192.284 -0.370 50 0 ABAARO CC1(C)[NH2+]C[C@@H]1N 34179190 166693793 /nfs/dbraw/zinc/69/37/93/166693793.db2.gz ZCEXCGGKCZIFOF-BYPYZUCNSA-N 1 0 100.165 -0.305 50 0 ABAARO CC1(C)O[C@H]2[C@H]([NH3+])C[C@H](O)[C@H]2O1 38583212 166697459 /nfs/dbraw/zinc/69/74/59/166697459.db2.gz AXPYGRDXRLICKY-JRTVQGFMSA-N 1 0 173.212 -0.402 50 0 in-vitro ABAARO CC1(C)[C@@H]([NH3+])CS1(=O)=O 96034595 166697660 /nfs/dbraw/zinc/69/76/60/166697660.db2.gz XUTLWVYZVWXBEY-BYPYZUCNSA-N 1 0 149.215 -0.479 50 0 ABAARO CC1(C)O[C@H]2[C@H](O)C[C@H]([NH3+])[C@H]2O1 117258008 166697717 /nfs/dbraw/zinc/69/77/17/166697717.db2.gz AXPYGRDXRLICKY-WNJXEPBRSA-N 1 0 173.212 -0.402 50 0 ABAARO CC1(C)O[C@H]2[C@H]([NH3+])O[C@H](CO)[C@H]2O1 35644743 166698199 /nfs/dbraw/zinc/69/81/99/166698199.db2.gz YBKLOBJKCMDMHA-DBRKOABJSA-N 1 0 189.211 -0.818 50 0 in-vitro ABAARO CC1(C[NH3+])OCCO1 19779168 166703450 /nfs/dbraw/zinc/70/34/50/166703450.db2.gz BVVSUFVLGBJYOR-UHFFFAOYSA-N 1 0 117.148 -0.292 50 0 in-vitro ABAARO CC1(C[NH3+])COC1 13479950 166703758 /nfs/dbraw/zinc/70/37/58/166703758.db2.gz MCPRXSXYXHMCKF-UHFFFAOYSA-N 1 0 101.149 -0.018 50 0 in-vitro ABAARO CCC(=O)N1CC[C@@H]([NH3+])C1 50228365 166764588 /nfs/dbraw/zinc/76/45/88/166764588.db2.gz KDDFKAWLZGLKKF-ZCFIWIBFSA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO CCC(=O)NC1C[NH2+]C1 85255744 166767092 /nfs/dbraw/zinc/76/70/92/166767092.db2.gz ZYCNHSWPSGGCGF-UHFFFAOYSA-N 1 0 128.175 -0.516 50 0 ABAARO CCC([NH3+])(CO)CO 3861776 166803325 /nfs/dbraw/zinc/80/33/25/166803325.db2.gz IOAOAKDONABGPZ-UHFFFAOYSA-N 1 0 119.164 -0.922 50 0 ABAARO CCCNC(=O)C[NH2+]C 2641111 166978250 /nfs/dbraw/zinc/97/82/50/166978250.db2.gz MBENNMIHCNYUJD-UHFFFAOYSA-N 1 0 130.191 -0.268 50 0 in-vitro ABAARO CCC[NH2+][C@@H]1CC(=O)NC1=O 34578490 166994983 /nfs/dbraw/zinc/99/49/83/166994983.db2.gz ISCOKDCBGVPLPL-RXMQYKEDSA-N 1 0 156.185 -0.599 50 0 in-vitro ABAARO CCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O 4226938 167002113 /nfs/dbraw/zinc/00/21/13/167002113.db2.gz USKDSTKQCUZVGP-NKWVEPMBSA-N 1 0 193.268 -0.856 50 0 ABAARO CCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O 4226936 167003346 /nfs/dbraw/zinc/00/33/46/167003346.db2.gz USKDSTKQCUZVGP-BQBZGAKWSA-N 1 0 193.268 -0.856 50 0 ABAARO CCC[NH2+][C@H]1CC(=O)NC1=O 100294740 167003427 /nfs/dbraw/zinc/00/34/27/167003427.db2.gz ISCOKDCBGVPLPL-YFKPBYRVSA-N 1 0 156.185 -0.599 50 0 in-vitro ABAARO O=C1NCC[C@H]1CC[NH+]1CCOCC1 133869030 343928821 /nfs/dbraw/zinc/92/88/21/343928821.db2.gz ADPCHVWVQYYJQM-VIFPVBQESA-N 1 0 198.266 -0.155 50 0 ABAARO CCCS(=O)(=O)N[C@H]1CC[NH2+]C1 36284492 167021917 /nfs/dbraw/zinc/02/19/17/167021917.db2.gz ZWKQUCJFDUBTGP-ZETCQYMHSA-N 1 0 192.284 -0.322 50 0 in-vitro ABAARO CCCS(=O)(=O)N[C@@H]1CC[NH2+]C1 36284491 167022015 /nfs/dbraw/zinc/02/20/15/167022015.db2.gz ZWKQUCJFDUBTGP-SSDOTTSWSA-N 1 0 192.284 -0.322 50 0 in-vitro ABAARO CCC[C@@H]([NH3+])C(=O)NC 36872597 167043425 /nfs/dbraw/zinc/04/34/25/167043425.db2.gz NCPLOFZQPMSMOH-RXMQYKEDSA-N 1 0 130.191 -0.140 50 0 in-vitro ABAARO CCC[C@@H]([NH3+])C(=O)N1CCOCC1 36872567 167043896 /nfs/dbraw/zinc/04/38/96/167043896.db2.gz UQDNWVCSMCKRHZ-MRVPVSSYSA-N 1 0 186.255 -0.027 50 0 ABAARO CCC[C@@H]([NH3+])C(N)=O 13541928 167044401 /nfs/dbraw/zinc/04/44/01/167044401.db2.gz UZRUKLJLGXLGDM-SCSAIBSYSA-N 1 0 116.164 -0.401 50 0 ABAARO CCC[C@@H]([NH3+])C(=O)NCCOC 36872583 167045744 /nfs/dbraw/zinc/04/57/44/167045744.db2.gz UMOSROLOTHOBJI-SSDOTTSWSA-N 1 0 174.244 -0.124 50 0 ABAARO CCC[C@H]([NH3+])C(=O)NC 36872596 167079371 /nfs/dbraw/zinc/07/93/71/167079371.db2.gz NCPLOFZQPMSMOH-YFKPBYRVSA-N 1 0 130.191 -0.140 50 0 in-vitro ABAARO CCC[C@H]([NH3+])C(N)=O 2047540 167079551 /nfs/dbraw/zinc/07/95/51/167079551.db2.gz UZRUKLJLGXLGDM-BYPYZUCNSA-N 1 0 116.164 -0.401 50 0 ABAARO CCC[C@H]([NH3+])C(=O)N1CCOCC1 36872566 167080580 /nfs/dbraw/zinc/08/05/80/167080580.db2.gz UQDNWVCSMCKRHZ-QMMMGPOBSA-N 1 0 186.255 -0.027 50 0 ABAARO CCC[C@H]([NH3+])[C@@H](O)C(=O)NC1CC1 71973278 167081952 /nfs/dbraw/zinc/08/19/52/167081952.db2.gz DRNGSSWBFKDSEE-JGVFFNPUSA-N 1 0 186.255 -0.247 50 0 in-vitro ABAARO CCC[C@H]([NH3+])[C@H](O)C(=O)NC1CC1 71973277 167082893 /nfs/dbraw/zinc/08/28/93/167082893.db2.gz DRNGSSWBFKDSEE-YUMQZZPRSA-N 1 0 186.255 -0.247 50 0 in-vitro ABAARO CCC[NH2+][C@H]1CC(=O)N(C)C1=O 102664637 167003001 /nfs/dbraw/zinc/00/30/01/167003001.db2.gz DLIUQBXEHKZQEP-LURJTMIESA-N 1 0 170.212 -0.257 50 0 in-vitro ABAARO CCN(C)C(=O)C[NH3+] 34537009 167130402 /nfs/dbraw/zinc/13/04/02/167130402.db2.gz WBMJXASBKMWZQP-UHFFFAOYSA-N 1 0 116.164 -0.577 50 0 in-vitro ABAARO CCN(C)C(N)=[NH2+] 2038486 167132406 /nfs/dbraw/zinc/13/24/06/167132406.db2.gz FWGSQBLSFXFROK-UHFFFAOYSA-N 1 0 101.153 -0.168 50 0 ABAARO CCN(C)C(=O)[C@@H](C)[NH3+] 37078906 167137162 /nfs/dbraw/zinc/13/71/62/167137162.db2.gz UHCQHIZULCAGTJ-RXMQYKEDSA-N 1 0 130.191 -0.188 50 0 in-vitro ABAARO CC[N@H+](C)CCO 2035731 167139266 /nfs/dbraw/zinc/13/92/66/167139266.db2.gz UWKDZWSATBBGBN-UHFFFAOYSA-N 1 0 103.165 -0.070 50 0 in-vitro ABAARO CCN(C)CC[NH3+] 34328145 167142502 /nfs/dbraw/zinc/14/25/02/167142502.db2.gz ZALYCGKBKHHGAF-UHFFFAOYSA-N 1 0 102.181 -0.103 50 0 in-vitro ABAARO CC[N@H+](CC(=O)NC(=O)NC)C1CC1 36396654 167154615 /nfs/dbraw/zinc/15/46/15/167154615.db2.gz ATWXFJSKLOIUTR-UHFFFAOYSA-N 1 0 199.254 -0.074 50 0 ABAARO CC[N@H+](CC(=O)NC(N)=O)C1CC1 32804117 167155266 /nfs/dbraw/zinc/15/52/66/167155266.db2.gz OLSPYKLXHMTSGK-UHFFFAOYSA-N 1 0 185.227 -0.334 50 0 ABAARO CCN(CC)C(=O)CN1CC[NH2+]CC1 19976668 167161810 /nfs/dbraw/zinc/16/18/10/167161810.db2.gz FNQIGZCNEFCPID-UHFFFAOYSA-N 1 0 199.298 -0.240 50 0 in-vitro ABAARO CCN(CC)C(=O)C[NH3+] 1715273 167162141 /nfs/dbraw/zinc/16/21/41/167162141.db2.gz CEHVLIKQGJYEJA-UHFFFAOYSA-N 1 0 130.191 -0.187 50 0 in-vitro ABAARO CCN(CC)CC[NH2+]CCO 19365689 167165472 /nfs/dbraw/zinc/16/54/72/167165472.db2.gz CPVZVEFIBNWXMH-UHFFFAOYSA-N 1 0 160.261 -0.090 50 0 ABAARO CCN(CC)CC[NH2+]CCC(N)=O 19736875 167165717 /nfs/dbraw/zinc/16/57/17/167165717.db2.gz LOMVMBTUOGTASY-UHFFFAOYSA-N 1 0 187.287 -0.207 50 0 in-vitro ABAARO CC[NH+](CC)CCNN 19167078 167166508 /nfs/dbraw/zinc/16/65/08/167166508.db2.gz ANNHHDONMUBVSB-UHFFFAOYSA-N 1 0 131.223 -0.209 50 0 ABAARO CC[NH+](CC)C[C@@H](O)CO 407012 167166887 /nfs/dbraw/zinc/16/68/87/167166887.db2.gz LTACQVCHVAUOKN-SSDOTTSWSA-N 1 0 147.218 -0.319 50 0 ABAARO CCN(CC)S(=O)(=O)CC[NH3+] 11755703 167168472 /nfs/dbraw/zinc/16/84/72/167168472.db2.gz KGXYZAAPAACSCO-UHFFFAOYSA-N 1 0 180.273 -0.383 50 0 in-vitro ABAARO CC[NH+](CC)C[C@H](O)CO 407011 167168716 /nfs/dbraw/zinc/16/87/16/167168716.db2.gz LTACQVCHVAUOKN-ZETCQYMHSA-N 1 0 147.218 -0.319 50 0 ABAARO CCN(CC)c1nc(N)[nH+]c(N)n1 1869706 167177778 /nfs/dbraw/zinc/17/77/78/167177778.db2.gz LLOVZIWCKUWRTA-UHFFFAOYSA-N 1 0 182.231 -0.118 50 0 in-vitro ABAARO CCN(CCC[NH3+])S(C)(=O)=O 36379669 167181488 /nfs/dbraw/zinc/18/14/88/167181488.db2.gz WUAVCOQSSHQHSJ-UHFFFAOYSA-N 1 0 180.273 -0.383 50 0 in-vitro ABAARO CCN(CCO)C(=O)[C@H](C)[NH3+] 37809360 167183160 /nfs/dbraw/zinc/18/31/60/167183160.db2.gz PBMCHYFHZZLZGW-LURJTMIESA-N 1 0 160.217 -0.826 50 0 ABAARO CCN(CCO)C(=O)CC[NH3+] 37809354 167183465 /nfs/dbraw/zinc/18/34/65/167183465.db2.gz MVNBIUUFOCMZRU-UHFFFAOYSA-N 1 0 160.217 -0.824 50 0 ABAARO CCN(CCO)C(=O)[C@H]([NH3+])C(C)C 37809344 167183492 /nfs/dbraw/zinc/18/34/92/167183492.db2.gz VSFZXZYXTUZTCN-MRVPVSSYSA-N 1 0 188.271 -0.190 50 0 ABAARO CCN(CCO)C(=O)[C@@H]1CCC[NH2+]1 37499762 167183730 /nfs/dbraw/zinc/18/37/30/167183730.db2.gz KADCUCGIESQIHB-QMMMGPOBSA-N 1 0 186.255 -0.421 50 0 ABAARO CCN(CCO)C(=O)C(C)(C)[NH3+] 40923494 167184299 /nfs/dbraw/zinc/18/42/99/167184299.db2.gz JOBMJBNRWWWSJG-UHFFFAOYSA-N 1 0 174.244 -0.436 50 0 ABAARO CCN(CCO)C(=O)C[NH2+]C 37809374 167184405 /nfs/dbraw/zinc/18/44/05/167184405.db2.gz WUMXYEZTLLXEDD-UHFFFAOYSA-N 1 0 160.217 -0.953 50 0 ABAARO CCN(CCO)C(=O)[C@H]1CCC[NH2+]1 37499763 167184661 /nfs/dbraw/zinc/18/46/61/167184661.db2.gz KADCUCGIESQIHB-MRVPVSSYSA-N 1 0 186.255 -0.421 50 0 ABAARO CCN(CC[NH3+])CCCO 43444097 167184942 /nfs/dbraw/zinc/18/49/42/167184942.db2.gz MVXIFLIJBDMYCK-UHFFFAOYSA-N 1 0 146.234 -0.351 50 0 in-vitro ABAARO CCN(CCO)C(=O)[C@@H](C)[NH3+] 37809359 167185432 /nfs/dbraw/zinc/18/54/32/167185432.db2.gz PBMCHYFHZZLZGW-ZCFIWIBFSA-N 1 0 160.217 -0.826 50 0 ABAARO CCN(CCO)C(=O)[C@@H]([NH3+])C(C)C 37809345 167185564 /nfs/dbraw/zinc/18/55/64/167185564.db2.gz VSFZXZYXTUZTCN-QMMMGPOBSA-N 1 0 188.271 -0.190 50 0 ABAARO CCN(CC[NH3+])CCO 37900054 167185619 /nfs/dbraw/zinc/18/56/19/167185619.db2.gz PUIXOJJCTJVSBX-UHFFFAOYSA-N 1 0 132.207 -0.741 50 0 in-vitro ABAARO CC[NH+](CCO)CCO 388074 167185646 /nfs/dbraw/zinc/18/56/46/167185646.db2.gz AKNUHUCEWALCOI-UHFFFAOYSA-N 1 0 133.191 -0.707 50 0 in-vitro ABAARO CCN(CCO)[C@@H]1CC[NH2+]C1 42783295 167187194 /nfs/dbraw/zinc/18/71/94/167187194.db2.gz BZFVPZOPMZQVJS-MRVPVSSYSA-N 1 0 158.245 -0.338 50 0 ABAARO CCN(CCO)[C@H]1CC[NH2+]C1 42783296 167188791 /nfs/dbraw/zinc/18/87/91/167188791.db2.gz BZFVPZOPMZQVJS-QMMMGPOBSA-N 1 0 158.245 -0.338 50 0 ABAARO CCN(OC)C(=O)C[NH3+] 307224577 167195872 /nfs/dbraw/zinc/19/58/72/167195872.db2.gz BPNNTDBVGUXXAK-UHFFFAOYSA-N 1 0 132.163 -0.645 50 0 ABAARO CC[NH+]1CC(O)C1 34161147 167197151 /nfs/dbraw/zinc/19/71/51/167197151.db2.gz ZMXWVFGREWGXIE-UHFFFAOYSA-N 1 0 101.149 -0.317 50 0 in-vitro ABAARO CCN1C(=O)[C@@H]2C[NH2+]CCN2C1=O 72312165 167197295 /nfs/dbraw/zinc/19/72/95/167197295.db2.gz SXPRZUFKMNJJGQ-LURJTMIESA-N 1 0 183.211 -0.758 50 0 in-vitro ABAARO CC[NH+]1CC(CO)C1 84988677 167198282 /nfs/dbraw/zinc/19/82/82/167198282.db2.gz XZCAVLNFEPTZLO-UHFFFAOYSA-N 1 0 115.176 -0.070 50 0 in-vitro ABAARO CCN1C(=O)N[C@]2(CC[NH2+]C2)C1=O 98213667 167198355 /nfs/dbraw/zinc/19/83/55/167198355.db2.gz MKTALJORYZWEEV-QMMMGPOBSA-N 1 0 183.211 -0.710 50 0 ABAARO CCN1C(=O)[C@H]2C[NH2+]CCN2C1=O 72312166 167198563 /nfs/dbraw/zinc/19/85/63/167198563.db2.gz SXPRZUFKMNJJGQ-ZCFIWIBFSA-N 1 0 183.211 -0.758 50 0 in-vitro ABAARO CCN1CC([NH3+])C1 39118082 167198599 /nfs/dbraw/zinc/19/85/99/167198599.db2.gz ONLNTZCAUWRAJD-UHFFFAOYSA-N 1 0 100.165 -0.351 50 0 in-vitro ABAARO CCN1C(=O)N[C@@]2(CC[NH2+]C2)C1=O 98213668 167198903 /nfs/dbraw/zinc/19/89/03/167198903.db2.gz MKTALJORYZWEEV-MRVPVSSYSA-N 1 0 183.211 -0.710 50 0 ABAARO CC[NH+]1CCC(NN)CC1 19400158 167202193 /nfs/dbraw/zinc/20/21/93/167202193.db2.gz JEPPETICQHZFGZ-UHFFFAOYSA-N 1 0 143.234 -0.066 50 0 in-vitro ABAARO CCN1CCC[NH2+]CC1=O 23704307 167202929 /nfs/dbraw/zinc/20/29/29/167202929.db2.gz BIPQQKHLEJGBIJ-UHFFFAOYSA-N 1 0 142.202 -0.172 50 0 in-vitro ABAARO CCN1CCN(C(N)=[NH2+])CC1 2441416 167208301 /nfs/dbraw/zinc/20/83/01/167208301.db2.gz GOHSBAJKFRIIOK-UHFFFAOYSA-N 1 0 156.233 -0.483 50 0 ABAARO CCN1CCN(C(=O)C[NH3+])CC1 11956637 167211103 /nfs/dbraw/zinc/21/11/03/167211103.db2.gz WPFYTYMNLMYXOM-UHFFFAOYSA-N 1 0 171.244 -0.891 50 0 in-vitro ABAARO CCN1CC[NH2+][C@H](CCO)C1 205362014 167211385 /nfs/dbraw/zinc/21/13/85/167211385.db2.gz XIWONLVSQDWFRB-MRVPVSSYSA-N 1 0 158.245 -0.338 50 0 ABAARO CC[NH+]1CCN(c2nc(N)n[nH]2)CC1 83141734 167212039 /nfs/dbraw/zinc/21/20/39/167212039.db2.gz SAMZQBGUFKVIOK-UHFFFAOYSA-N 1 0 196.258 -0.471 50 0 ABAARO CCN1CC[NH2+]CC1 19230111 167213589 /nfs/dbraw/zinc/21/35/89/167213589.db2.gz WGCYRFWNGRMRJA-UHFFFAOYSA-N 1 0 114.192 -0.089 50 0 in-vitro ABAARO CC[NH+]1CCN(CCO)CC1 19785886 167213996 /nfs/dbraw/zinc/21/39/96/167213996.db2.gz HYSZWUPCSXTPSX-UHFFFAOYSA-N 1 0 158.245 -0.384 50 0 in-vitro ABAARO CC[NH+]1CCN(C(N)=O)CC1 22221646 167214580 /nfs/dbraw/zinc/21/45/80/167214580.db2.gz WKRXPJVFLDWSFL-UHFFFAOYSA-N 1 0 157.217 -0.297 50 0 in-vitro ABAARO CCN1CC[NH2+]CCC1=O 23704293 167214893 /nfs/dbraw/zinc/21/48/93/167214893.db2.gz MUZZVHRAFQCTNF-UHFFFAOYSA-N 1 0 142.202 -0.172 50 0 ABAARO CCN1CC[NH2+][C@@H](CCO)C1 205362028 167215174 /nfs/dbraw/zinc/21/51/74/167215174.db2.gz XIWONLVSQDWFRB-QMMMGPOBSA-N 1 0 158.245 -0.338 50 0 ABAARO CCN1CCN(C(=O)CC[NH3+])CC1 11755123 167215371 /nfs/dbraw/zinc/21/53/71/167215371.db2.gz INEMBDKWMIQPIN-UHFFFAOYSA-N 1 0 185.271 -0.501 50 0 ABAARO CCN1CCO[C@@H](C[NH3+])C1 11884254 167218487 /nfs/dbraw/zinc/21/84/87/167218487.db2.gz LVPLWZSSLNTKCM-ZETCQYMHSA-N 1 0 144.218 -0.334 50 0 in-vitro ABAARO CCN1CC[C@@H]([NH3+])C1=O 49647728 167219835 /nfs/dbraw/zinc/21/98/35/167219835.db2.gz LTRSWULNHPZNJM-RXMQYKEDSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CCN1CCO[C@H](C[NH3+])C1 11884258 167220546 /nfs/dbraw/zinc/22/05/46/167220546.db2.gz LVPLWZSSLNTKCM-SSDOTTSWSA-N 1 0 144.218 -0.334 50 0 in-vitro ABAARO CCN1CC[C@H]([NH3+])C1=O 49647727 167222474 /nfs/dbraw/zinc/22/24/74/167222474.db2.gz LTRSWULNHPZNJM-YFKPBYRVSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CCN1C[C@H](C[NH3+])CC1=O 19088174 167225861 /nfs/dbraw/zinc/22/58/61/167225861.db2.gz IOGQMMMEYZCTCM-LURJTMIESA-N 1 0 142.202 -0.187 50 0 in-vitro ABAARO CCN1C[C@@H](C[NH3+])CC1=O 19088170 167226137 /nfs/dbraw/zinc/22/61/37/167226137.db2.gz IOGQMMMEYZCTCM-ZCFIWIBFSA-N 1 0 142.202 -0.187 50 0 in-vitro ABAARO CCN1C[C@H]([NH3+])[C@@H](OC)C1 33414629 167226265 /nfs/dbraw/zinc/22/62/65/167226265.db2.gz CRPGYVVKMKSHJT-BQBZGAKWSA-N 1 0 144.218 -0.336 50 0 ABAARO CCN1C[C@H]([NH3+])CC1=O 19090007 167226599 /nfs/dbraw/zinc/22/65/99/167226599.db2.gz WZJNMVREVPXRTJ-RXMQYKEDSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CCN1C[C@H](C[NH3+])OC1=O 82409214 167226829 /nfs/dbraw/zinc/22/68/29/167226829.db2.gz NENLJFGOBLUMHH-YFKPBYRVSA-N 1 0 144.174 -0.214 50 0 ABAARO CCN1C[C@H]2C[NH2+]C[C@H]2C1=O 258096129 167226866 /nfs/dbraw/zinc/22/68/66/167226866.db2.gz XILLNYUQXKFAOQ-RNFRBKRXSA-N 1 0 154.213 -0.316 50 0 ABAARO CCN1C[C@@H]2C[NH2+]C[C@@H]2C1=O 258096122 167227908 /nfs/dbraw/zinc/22/79/08/167227908.db2.gz XILLNYUQXKFAOQ-BQBZGAKWSA-N 1 0 154.213 -0.316 50 0 ABAARO CCN1C[C@@H]2C[NH2+]C[C@H]2C1=O 258096125 167228214 /nfs/dbraw/zinc/22/82/14/167228214.db2.gz XILLNYUQXKFAOQ-NKWVEPMBSA-N 1 0 154.213 -0.316 50 0 ABAARO CCN1C[C@H]2C[NH2+]C[C@@H]2C1=O 258096133 167228431 /nfs/dbraw/zinc/22/84/31/167228431.db2.gz XILLNYUQXKFAOQ-RQJHMYQMSA-N 1 0 154.213 -0.316 50 0 ABAARO CCN1C[C@@H](C[NH3+])OC1=O 82409215 167228719 /nfs/dbraw/zinc/22/87/19/167228719.db2.gz NENLJFGOBLUMHH-RXMQYKEDSA-N 1 0 144.174 -0.214 50 0 ABAARO CCN1C[C@@H]([NH3+])CC1=O 19090005 167228875 /nfs/dbraw/zinc/22/88/75/167228875.db2.gz WZJNMVREVPXRTJ-YFKPBYRVSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CCNC(N)=[NH2+] 2016764 167230042 /nfs/dbraw/zinc/23/00/42/167230042.db2.gz KEWLVUBYGUZFKX-UHFFFAOYSA-N 1 0 87.126 -0.511 50 0 in-vitro ABAARO CCNC(=[NH2+])NC 52019347 167230335 /nfs/dbraw/zinc/23/03/35/167230335.db2.gz DEOIEELDLIWVGF-UHFFFAOYSA-N 1 0 101.153 -0.250 50 0 ABAARO CCN1OC[C@@H]([NH3+])C1=O 3641266 167231228 /nfs/dbraw/zinc/23/12/28/167231228.db2.gz BCYJOUHCNAGXGJ-SCSAIBSYSA-N 1 0 130.147 -0.893 50 0 ABAARO CCN1OC[C@H]([NH3+])C1=O 3641265 167231347 /nfs/dbraw/zinc/23/13/47/167231347.db2.gz BCYJOUHCNAGXGJ-BYPYZUCNSA-N 1 0 130.147 -0.893 50 0 ABAARO CCNC(=O)C1C[NH2+]C1 72301111 167232506 /nfs/dbraw/zinc/23/25/06/167232506.db2.gz RAHNPTRKBMUQRM-UHFFFAOYSA-N 1 0 128.175 -0.658 50 0 in-vitro ABAARO CCNC(=O)C1([NH3+])CC1 83339440 167232967 /nfs/dbraw/zinc/23/29/67/167232967.db2.gz JOUGVEHTWHYJAF-UHFFFAOYSA-N 1 0 128.175 -0.386 50 0 ABAARO CCNC(=O)CN1CCC[NH2+]CC1 22935092 167233103 /nfs/dbraw/zinc/23/31/03/167233103.db2.gz DAGWFEQLRDKANN-UHFFFAOYSA-N 1 0 185.271 -0.582 50 0 in-vitro ABAARO CCNC(=O)CC[NH2+]CCOC 19736996 167233608 /nfs/dbraw/zinc/23/36/08/167233608.db2.gz OEFGKGRDMZVWNM-UHFFFAOYSA-N 1 0 174.244 -0.251 50 0 ABAARO CCNC(=O)C[NH3+] 4205454 167233994 /nfs/dbraw/zinc/23/39/94/167233994.db2.gz QCQZFSUBYDWVBG-UHFFFAOYSA-N 1 0 102.137 -0.919 50 0 in-vitro ABAARO CCNC(=O)CC[NH3+] 22178213 167234914 /nfs/dbraw/zinc/23/49/14/167234914.db2.gz QIMPNVVLHJIZGN-UHFFFAOYSA-N 1 0 116.164 -0.529 50 0 in-vitro ABAARO CCNC(=O)CC[NH2+]CCCO 19737006 167235104 /nfs/dbraw/zinc/23/51/04/167235104.db2.gz QHNNLJITCWKYJG-UHFFFAOYSA-N 1 0 174.244 -0.515 50 0 ABAARO CCNC(=O)CC[NH+]1CCN(C)CC1 223246912 167235165 /nfs/dbraw/zinc/23/51/65/167235165.db2.gz JXKMFFMZWHDOIZ-UHFFFAOYSA-N 1 0 199.298 -0.240 50 0 ABAARO CCNC(=O)C(C)(C)[NH3+] 40912422 167235316 /nfs/dbraw/zinc/23/53/16/167235316.db2.gz IQWONILGYUSUBD-UHFFFAOYSA-N 1 0 130.191 -0.140 50 0 in-vitro ABAARO CCNC(=O)CO[C@@H]1CCC[NH2+]C1 12359843 167236954 /nfs/dbraw/zinc/23/69/54/167236954.db2.gz JGCONOWJRQLSGE-MRVPVSSYSA-N 1 0 186.255 -0.109 50 0 ABAARO CCNC(=O)C[NH2+]C[C@@H]1CCCO1 20055545 167238078 /nfs/dbraw/zinc/23/80/78/167238078.db2.gz JMAMLFQWRPOPLC-QMMMGPOBSA-N 1 0 186.255 -0.109 50 0 ABAARO CCNC(=O)C[NH2+]C[C@H]1CCCO1 20055547 167238431 /nfs/dbraw/zinc/23/84/31/167238431.db2.gz JMAMLFQWRPOPLC-MRVPVSSYSA-N 1 0 186.255 -0.109 50 0 ABAARO CCNC(=O)COC1CC[NH2+]CC1 12359821 167238840 /nfs/dbraw/zinc/23/88/40/167238840.db2.gz FICKGLKQSSSVOL-UHFFFAOYSA-N 1 0 186.255 -0.109 50 0 ABAARO CCNC(=O)C[NH2+]C 8729988 167238897 /nfs/dbraw/zinc/23/88/97/167238897.db2.gz UFCBSRMTKKKHRE-UHFFFAOYSA-N 1 0 116.164 -0.658 50 0 in-vitro ABAARO CCNC(=O)CO[C@H]1CCC[NH2+]C1 12359844 167239218 /nfs/dbraw/zinc/23/92/18/167239218.db2.gz JGCONOWJRQLSGE-QMMMGPOBSA-N 1 0 186.255 -0.109 50 0 ABAARO CCNC(=O)CN1CC[NH2+]CC1 22934499 167239274 /nfs/dbraw/zinc/23/92/74/167239274.db2.gz RJUPRYFFXQYDFM-UHFFFAOYSA-N 1 0 171.244 -0.972 50 0 in-vitro ABAARO CCNC(=O)N1CC[NH2+]CC1 8074996 167241385 /nfs/dbraw/zinc/24/13/85/167241385.db2.gz DIDCDJTVKPODTM-UHFFFAOYSA-N 1 0 157.217 -0.379 50 0 ABAARO CCNC(=O)NCC[NH+](C)C 3265319 167242773 /nfs/dbraw/zinc/24/27/73/167242773.db2.gz KVZNSCWDFPBNTD-UHFFFAOYSA-N 1 0 159.233 -0.133 50 0 ABAARO CCNC(=O)N1CC[C@H]([NH3+])C1 50241717 167243458 /nfs/dbraw/zinc/24/34/58/167243458.db2.gz UJCRXTPCKWHFIK-LURJTMIESA-N 1 0 157.217 -0.251 50 0 in-vitro ABAARO CCNC(=O)NCC[NH3+] 35287521 167244617 /nfs/dbraw/zinc/24/46/17/167244617.db2.gz IAKKMMLYCAMLQR-UHFFFAOYSA-N 1 0 131.179 -0.736 50 0 in-vitro ABAARO CCNC(=O)N1CC[C@@H]([NH3+])C1 50241718 167244935 /nfs/dbraw/zinc/24/49/35/167244935.db2.gz UJCRXTPCKWHFIK-ZCFIWIBFSA-N 1 0 157.217 -0.251 50 0 in-vitro ABAARO CCNC(=O)N[C@@H]1C[NH2+]C[C@H]1OC 62152024 167246458 /nfs/dbraw/zinc/24/64/58/167246458.db2.gz DNSNIORUJNTUIE-RNFRBKRXSA-N 1 0 187.243 -0.708 50 0 ABAARO CCNC(=O)[C@@H](C)[NH3+] 4206147 167246635 /nfs/dbraw/zinc/24/66/35/167246635.db2.gz SKPCTMWFLGENTL-SCSAIBSYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(C)C 299775232 167248675 /nfs/dbraw/zinc/24/86/75/167248675.db2.gz HLVCRQDMWOVYJN-IUCAKERBSA-N 1 0 199.298 -0.068 50 0 ABAARO CCNC(=O)[C@H](C)[NH3+] 4206149 167249128 /nfs/dbraw/zinc/24/91/28/167249128.db2.gz SKPCTMWFLGENTL-BYPYZUCNSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CCNC(=O)[C@@H]([NH3+])CC 36871032 167249746 /nfs/dbraw/zinc/24/97/46/167249746.db2.gz PUUMKAKVWBYGDZ-YFKPBYRVSA-N 1 0 130.191 -0.140 50 0 ABAARO CCNC(=O)[C@@H]1CCC[NH2+]1 4899796 167249966 /nfs/dbraw/zinc/24/99/66/167249966.db2.gz KACAMSDOZKVKNP-LURJTMIESA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CCNC(=O)[C@@H]1CC[NH2+]C1 19093211 167250131 /nfs/dbraw/zinc/25/01/31/167250131.db2.gz NCVNYUIISCOCSN-ZCFIWIBFSA-N 1 0 142.202 -0.268 50 0 in-vitro ABAARO CCNC(=O)[C@H](C)N1CC[NH2+]CC1 20385791 167250321 /nfs/dbraw/zinc/25/03/21/167250321.db2.gz VJXUDQAHKKFTBL-QMMMGPOBSA-N 1 0 185.271 -0.584 50 0 ABAARO CCNC(=O)[C@H]([NH3+])CC 36871033 167250508 /nfs/dbraw/zinc/25/05/08/167250508.db2.gz PUUMKAKVWBYGDZ-RXMQYKEDSA-N 1 0 130.191 -0.140 50 0 ABAARO CCNC(=O)[C@H]1CC[NH2+]C1 19093213 167252936 /nfs/dbraw/zinc/25/29/36/167252936.db2.gz NCVNYUIISCOCSN-LURJTMIESA-N 1 0 142.202 -0.268 50 0 in-vitro ABAARO CCNC(=O)[C@H]1CCC[NH2+]1 2561103 167252976 /nfs/dbraw/zinc/25/29/76/167252976.db2.gz KACAMSDOZKVKNP-ZCFIWIBFSA-N 1 0 142.202 -0.126 50 0 ABAARO CCNC(=O)c1[nH]nc2c1C[NH2+]CC2 42783839 167253408 /nfs/dbraw/zinc/25/34/08/167253408.db2.gz JQTPOHZCLDVKAE-UHFFFAOYSA-N 1 0 194.238 -0.195 50 0 ABAARO CC[NH2+]C1CN(C)C1 76570527 167257263 /nfs/dbraw/zinc/25/72/63/167257263.db2.gz TYRJTKUUMOUABY-UHFFFAOYSA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO CCNC1(C(N)=O)CC[NH2+]CC1 410143 167257326 /nfs/dbraw/zinc/25/73/26/167257326.db2.gz AVEQCXBQACLXDJ-UHFFFAOYSA-N 1 0 171.244 -0.797 50 0 in-vitro ABAARO CCNC1C[NH2+]C1 38541478 167258050 /nfs/dbraw/zinc/25/80/50/167258050.db2.gz QLBGCEBVDMZPPN-UHFFFAOYSA-N 1 0 100.165 -0.432 50 0 ABAARO CCNC(=O)C[NH2+]CC 3349662 167258948 /nfs/dbraw/zinc/25/89/48/167258948.db2.gz QXEXBEVZURKZKK-UHFFFAOYSA-N 1 0 130.191 -0.268 50 0 in-vitro ABAARO CC[NH2+]CC(=O)N[C@H](C)COC 44294688 167258957 /nfs/dbraw/zinc/25/89/57/167258957.db2.gz PVUCMNUFHRBTOL-SSDOTTSWSA-N 1 0 174.244 -0.253 50 0 ABAARO CC[NH2+]CC(=O)N[C@@H](C)COC 44294684 167259418 /nfs/dbraw/zinc/25/94/18/167259418.db2.gz PVUCMNUFHRBTOL-ZETCQYMHSA-N 1 0 174.244 -0.253 50 0 ABAARO CC[NH2+]CC(=O)NC 19404242 167259673 /nfs/dbraw/zinc/25/96/73/167259673.db2.gz CTWKDSQETUYEAI-UHFFFAOYSA-N 1 0 116.164 -0.658 50 0 ABAARO CC[NH2+]CC(=O)NCCCOC 42205363 167259868 /nfs/dbraw/zinc/25/98/68/167259868.db2.gz RUZVWKCBKDNBOS-UHFFFAOYSA-N 1 0 174.244 -0.251 50 0 ABAARO CC[NH2+]CC(=O)N(C)C 19398740 167260087 /nfs/dbraw/zinc/26/00/87/167260087.db2.gz RBQCQPDRIQZDJN-UHFFFAOYSA-N 1 0 130.191 -0.316 50 0 in-vitro ABAARO CC[NH2+]CC(=O)NC(=O)OCC 2649901 167260242 /nfs/dbraw/zinc/26/02/42/167260242.db2.gz YNGPRYVNWLJDMX-UHFFFAOYSA-N 1 0 174.200 -0.131 50 0 ABAARO CC[NH2+]C1COC1 82487786 167260376 /nfs/dbraw/zinc/26/03/76/167260376.db2.gz PKGRGAFKWPUUJW-UHFFFAOYSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO CC[NH2+]CCC(N)=O 19736941 167261168 /nfs/dbraw/zinc/26/11/68/167261168.db2.gz PPUXNQHLNOVQRG-UHFFFAOYSA-N 1 0 116.164 -0.529 50 0 ABAARO CC[NH2+]CCC(=O)NC 44988485 167261828 /nfs/dbraw/zinc/26/18/28/167261828.db2.gz GVFSZQKETALKFO-UHFFFAOYSA-N 1 0 130.191 -0.268 50 0 in-vitro ABAARO CC[NH2+]CC(N)=O 3075375 167263455 /nfs/dbraw/zinc/26/34/55/167263455.db2.gz SNFFHBJWQFQMBC-UHFFFAOYSA-N 1 0 102.137 -0.919 50 0 in-vitro ABAARO CC[NH2+]CCCO 20188311 167263739 /nfs/dbraw/zinc/26/37/39/167263739.db2.gz FBXBSCUQZWUZDD-UHFFFAOYSA-N 1 0 103.165 -0.022 50 0 in-vitro ABAARO CC[NH2+]CCOCCO 20199006 167264470 /nfs/dbraw/zinc/26/44/70/167264470.db2.gz CQRNPUSDYPNGDN-UHFFFAOYSA-N 1 0 133.191 -0.395 50 0 in-vitro ABAARO CC[NH2+]CCN1CCOCC1 23093671 167264841 /nfs/dbraw/zinc/26/48/41/167264841.db2.gz OXQOOWBHUWQUMD-UHFFFAOYSA-N 1 0 158.245 -0.072 50 0 in-vitro ABAARO CC[NH2+]CCO 2041069 167265561 /nfs/dbraw/zinc/26/55/61/167265561.db2.gz MIJDSYMOBYNHOT-UHFFFAOYSA-N 1 0 89.138 -0.412 50 0 in-vitro ABAARO CC[NH2+]CCNC 19365686 167265823 /nfs/dbraw/zinc/26/58/23/167265823.db2.gz MXJYVLYENVWKQX-UHFFFAOYSA-N 1 0 102.181 -0.185 50 0 ABAARO CC[NH2+]CCNC(C)=O 20184887 167267008 /nfs/dbraw/zinc/26/70/08/167267008.db2.gz WIAGPADICWLXLT-UHFFFAOYSA-N 1 0 130.191 -0.268 50 0 ABAARO CC[NH2+]CCN 6424824 167267345 /nfs/dbraw/zinc/26/73/45/167267345.db2.gz SCZVXVGZMZRGRU-UHFFFAOYSA-N 1 0 88.154 -0.445 50 0 ABAARO CC[NH2+]CC[C@H]([NH3+])C(=O)[O-] 57268601 167268031 /nfs/dbraw/zinc/26/80/31/167268031.db2.gz XEPKOIOJGLMVRJ-YFKPBYRVSA-N 1 0 146.190 -0.602 50 0 biogenic ABAARO CC[NH2+]CCS(C)(=O)=O 37489558 167269564 /nfs/dbraw/zinc/26/95/64/167269564.db2.gz IINVIBZCXWVCAO-UHFFFAOYSA-N 1 0 151.231 -0.360 50 0 in-vitro ABAARO CC[NH2+]CCn1ccnn1 149510030 167269810 /nfs/dbraw/zinc/26/98/10/167269810.db2.gz XZLTTZFKHFSKOV-UHFFFAOYSA-N 1 0 140.190 -0.112 50 0 ABAARO CC[NH2+]CC[C@@H]([NH3+])C(=O)[O-] 28212094 167270122 /nfs/dbraw/zinc/27/01/22/167270122.db2.gz XEPKOIOJGLMVRJ-RXMQYKEDSA-N 1 0 146.190 -0.602 50 0 ABAARO CC[NH2+]C[C@@H](C)O 32005322 167270261 /nfs/dbraw/zinc/27/02/61/167270261.db2.gz UCYJVNBJCIZMTJ-RXMQYKEDSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO CC[NH2+]C[C@H](C)O 32005324 167272280 /nfs/dbraw/zinc/27/22/80/167272280.db2.gz UCYJVNBJCIZMTJ-YFKPBYRVSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO CC[NH2+]C[C@@H]1CNCCO1 34336353 167272925 /nfs/dbraw/zinc/27/29/25/167272925.db2.gz DLNHSNNDIIJVDE-SSDOTTSWSA-N 1 0 144.218 -0.416 50 0 ABAARO CC[NH2+]C[C@H]1CNCCO1 34336355 167273779 /nfs/dbraw/zinc/27/37/79/167273779.db2.gz DLNHSNNDIIJVDE-ZETCQYMHSA-N 1 0 144.218 -0.416 50 0 ABAARO CC[NH2+]Cc1cn(C)nn1 54858339 167279146 /nfs/dbraw/zinc/27/91/46/167279146.db2.gz LOLVREZTZUWBEQ-UHFFFAOYSA-N 1 0 140.190 -0.075 50 0 in-vitro ABAARO CC[NH2+][C@@H](C)C(N)=O 20308068 167279894 /nfs/dbraw/zinc/27/98/94/167279894.db2.gz ABRZPTWMDNJLMD-BYPYZUCNSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CC[NH2+][C@@H](C)C(=O)NC 20308078 167280618 /nfs/dbraw/zinc/28/06/18/167280618.db2.gz VXVXQZFNAZMMBW-YFKPBYRVSA-N 1 0 130.191 -0.270 50 0 ABAARO CC[NH2+][C@@H](C)CO 19092411 167283440 /nfs/dbraw/zinc/28/34/40/167283440.db2.gz SGBGCXQCQVUHNE-YFKPBYRVSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO CC[NH2+][C@@H]1CC(=O)NC1=O 100608332 167286603 /nfs/dbraw/zinc/28/66/03/167286603.db2.gz XLNDPYUHSNCDIZ-SCSAIBSYSA-N 1 0 142.158 -0.989 50 0 in-vitro ABAARO CC[NH2+][C@@H]1CCNC1=O 70560783 167289648 /nfs/dbraw/zinc/28/96/48/167289648.db2.gz RMQGWKNXRVMQAN-RXMQYKEDSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO CCN[C@@H]1CC[NH2+]C1 22028694 167291069 /nfs/dbraw/zinc/29/10/69/167291069.db2.gz OPCPWFHLFKAUEA-ZCFIWIBFSA-N 1 0 114.192 -0.042 50 0 in-vitro ABAARO CC[NH2+][C@@H]1CCS(=O)(=O)C1 3866027 167291476 /nfs/dbraw/zinc/29/14/76/167291476.db2.gz BNVNYCSJNTUPFM-ZCFIWIBFSA-N 1 0 163.242 -0.217 50 0 in-vitro ABAARO CC[NH2+][C@H](C)C(=O)NC 20308080 167293160 /nfs/dbraw/zinc/29/31/60/167293160.db2.gz VXVXQZFNAZMMBW-RXMQYKEDSA-N 1 0 130.191 -0.270 50 0 ABAARO CC[NH2+][C@H](C)C(N)=O 20308070 167296395 /nfs/dbraw/zinc/29/63/95/167296395.db2.gz ABRZPTWMDNJLMD-SCSAIBSYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CC[NH2+][C@H](C)CO 19092414 167296744 /nfs/dbraw/zinc/29/67/44/167296744.db2.gz SGBGCXQCQVUHNE-RXMQYKEDSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO CC[NH2+][C@H]1CCNC1=O 70560784 167301937 /nfs/dbraw/zinc/30/19/37/167301937.db2.gz RMQGWKNXRVMQAN-YFKPBYRVSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO CC[NH2+][C@H]1CC(=O)NC1=O 36853406 167302233 /nfs/dbraw/zinc/30/22/33/167302233.db2.gz XLNDPYUHSNCDIZ-BYPYZUCNSA-N 1 0 142.158 -0.989 50 0 in-vitro ABAARO CCN[C@H]1CC[NH2+]C1 22028698 167302589 /nfs/dbraw/zinc/30/25/89/167302589.db2.gz OPCPWFHLFKAUEA-LURJTMIESA-N 1 0 114.192 -0.042 50 0 in-vitro ABAARO CC[NH2+][C@H]1CCS(=O)(=O)C1 3866028 167304319 /nfs/dbraw/zinc/30/43/19/167304319.db2.gz BNVNYCSJNTUPFM-LURJTMIESA-N 1 0 163.242 -0.217 50 0 in-vitro ABAARO CC[NH2+][C@H]1COC[C@@H]1O 19093091 167304958 /nfs/dbraw/zinc/30/49/58/167304958.db2.gz VRTZZSCUXBQUET-WDSKDSINSA-N 1 0 131.175 -0.644 50 0 in-vitro ABAARO CC[N@@H+]1CCC[C@H]1C(N)=O 34539877 167209597 /nfs/dbraw/zinc/20/95/97/167209597.db2.gz LQOASEHNECNLNM-LURJTMIESA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO CCOC(N)=[NH2+] 14983445 167317306 /nfs/dbraw/zinc/31/73/06/167317306.db2.gz HEFJCHKCDAWHDQ-UHFFFAOYSA-N 1 0 88.110 -0.084 50 0 in-vitro ABAARO CCOC(=O)C(=O)NCC[NH+](C)C 5592101 167321742 /nfs/dbraw/zinc/32/17/42/167321742.db2.gz OKVBADOUJAKPDF-UHFFFAOYSA-N 1 0 188.227 -0.773 50 0 ABAARO CCOC(=O)C1(N)CC[NH+](C)CC1 3678047 167323937 /nfs/dbraw/zinc/32/39/37/167323937.db2.gz JNYYOLZQHUGEQV-UHFFFAOYSA-N 1 0 186.255 -0.027 50 0 biogenic,in-vitro ABAARO CCOC(=O)C1(O)CC[NH2+]CC1 50976007 167324418 /nfs/dbraw/zinc/32/44/18/167324418.db2.gz WEJQDOQJHKHPNU-UHFFFAOYSA-N 1 0 173.212 -0.336 50 0 in-vitro ABAARO CCOC(=O)C1C[NH2+]C1 16697862 167325651 /nfs/dbraw/zinc/32/56/51/167325651.db2.gz CMXMEUUHZBOBGZ-UHFFFAOYSA-N 1 0 129.159 -0.231 50 0 in-vitro ABAARO CCOC(=O)CC(=O)C[NH3+] 39391978 167328164 /nfs/dbraw/zinc/32/81/64/167328164.db2.gz DFWADNXPAGGDKQ-UHFFFAOYSA-N 1 0 145.158 -0.533 50 0 ABAARO CCOC(=O)CCN1CC[NH2+]CC1 19850315 167330027 /nfs/dbraw/zinc/33/00/27/167330027.db2.gz XCLNGVSHLDOGFR-UHFFFAOYSA-N 1 0 186.255 -0.155 50 0 in-vitro ABAARO CCOC(=O)CC[NH3+] 162643 167330849 /nfs/dbraw/zinc/33/08/49/167330849.db2.gz GSQBIOQCECCMOQ-UHFFFAOYSA-N 1 0 117.148 -0.102 50 0 in-vitro ABAARO CCOC(=O)CC1([NH3+])COC1 45028276 167330943 /nfs/dbraw/zinc/33/09/43/167330943.db2.gz IOZAQTKXFQIWIH-UHFFFAOYSA-N 1 0 159.185 -0.333 50 0 in-vitro ABAARO CCOC(=O)CC[NH2+]CCCO 19737004 167330969 /nfs/dbraw/zinc/33/09/69/167330969.db2.gz NNQXQLNFSAFKFR-UHFFFAOYSA-N 1 0 175.228 -0.088 50 0 in-vitro ABAARO CCOC(=O)CC1(C[NH3+])COC1 71766866 167331030 /nfs/dbraw/zinc/33/10/30/167331030.db2.gz WFUSHFQXCHYDIH-UHFFFAOYSA-N 1 0 173.212 -0.085 50 0 ABAARO CCOC(=O)CN(C)C(N)=[NH2+] 35635604 167332690 /nfs/dbraw/zinc/33/26/90/167332690.db2.gz UFUWQSYRGLMLKP-UHFFFAOYSA-N 1 0 159.189 -0.625 50 0 ABAARO CCOC(=O)CN1CC[NH2+]CC1 19943348 167333290 /nfs/dbraw/zinc/33/32/90/167333290.db2.gz MTFCXMJOGMHYAE-UHFFFAOYSA-N 1 0 172.228 -0.545 50 0 biogenic,in-vitro ABAARO CCOC(=O)CN1CCC[NH2+]CC1 20282219 167333926 /nfs/dbraw/zinc/33/39/26/167333926.db2.gz KDDFDWGVIBOCNN-UHFFFAOYSA-N 1 0 186.255 -0.155 50 0 in-vitro ABAARO CCOC(=O)CN1CCC([NH3+])CC1 37116299 167334531 /nfs/dbraw/zinc/33/45/31/167334531.db2.gz KEDYVZWXUHWODZ-UHFFFAOYSA-N 1 0 186.255 -0.027 50 0 ABAARO CCOC(=O)COCC[NH3+] 86433937 167334949 /nfs/dbraw/zinc/33/49/49/167334949.db2.gz QTSPHTZFRIQURF-UHFFFAOYSA-N 1 0 147.174 -0.475 50 0 in-vitro ABAARO CCOC(=O)CNCC[NH3+] 22028876 167335623 /nfs/dbraw/zinc/33/56/23/167335623.db2.gz AKIVBPMKPCQWFD-UHFFFAOYSA-N 1 0 146.190 -0.902 50 0 in-vitro ABAARO CCOC(=O)C[C@@](C)([NH3+])NC(N)=O 1725836 167336659 /nfs/dbraw/zinc/33/66/59/167336659.db2.gz USZCLVNQMQEOBA-ZETCQYMHSA-N 1 0 189.215 -0.717 50 0 in-vitro ABAARO CCOC(=O)C[C@H](O)CC[NH3+] 2512958 167336992 /nfs/dbraw/zinc/33/69/92/167336992.db2.gz URARCLSKGKDNGI-ZCFIWIBFSA-N 1 0 161.201 -0.351 50 0 in-vitro ABAARO CCOC(=O)C[C@H]1C[NH2+]CCO1 2527106 167337140 /nfs/dbraw/zinc/33/71/40/167337140.db2.gz LFDXKKLEVCWEFN-ZETCQYMHSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO CCOC(=O)C[C@@H]1COCC[NH2+]1 19087790 167337507 /nfs/dbraw/zinc/33/75/07/167337507.db2.gz JEDBOPXFYYFSLI-SSDOTTSWSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO CCOC(=O)C[C@H]1COCC[NH2+]1 2527104 167337556 /nfs/dbraw/zinc/33/75/56/167337556.db2.gz JEDBOPXFYYFSLI-ZETCQYMHSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO CCOC(=O)C[C@@H]1C[NH2+]CCO1 38540573 167337734 /nfs/dbraw/zinc/33/77/34/167337734.db2.gz LFDXKKLEVCWEFN-SSDOTTSWSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO CCOC(=O)C[C@@](C)(O)C[NH3+] 17673538 167337748 /nfs/dbraw/zinc/33/77/48/167337748.db2.gz OEWJFRWJTXYJPP-SSDOTTSWSA-N 1 0 161.201 -0.351 50 0 in-vitro ABAARO CCOC(=O)C[C@](C)([NH3+])NC(N)=O 1995835 167337807 /nfs/dbraw/zinc/33/78/07/167337807.db2.gz USZCLVNQMQEOBA-SSDOTTSWSA-N 1 0 189.215 -0.717 50 0 in-vitro ABAARO CCOC(=O)C[C@](C)(O)C[NH3+] 17673540 167337951 /nfs/dbraw/zinc/33/79/51/167337951.db2.gz OEWJFRWJTXYJPP-ZETCQYMHSA-N 1 0 161.201 -0.351 50 0 in-vitro ABAARO CCOC(=O)N1CC([NH3+])C1 82591251 167338773 /nfs/dbraw/zinc/33/87/73/167338773.db2.gz FTHWJTONURMWMK-UHFFFAOYSA-N 1 0 144.174 -0.214 50 0 in-vitro ABAARO CCOC(=O)N1CC[C@@H]([NH3+])[C@@H](O)C1 33607617 167341672 /nfs/dbraw/zinc/34/16/72/167341672.db2.gz TVTJWRDQBQQKIX-RQJHMYQMSA-N 1 0 188.227 -0.463 50 0 in-vitro ABAARO CCOC(=O)NCC[NH3+] 1679212 167342042 /nfs/dbraw/zinc/34/20/42/167342042.db2.gz ADYWUAMYLMRHRL-UHFFFAOYSA-N 1 0 132.163 -0.309 50 0 in-vitro ABAARO CCOC(=O)[C@@H](N)CCC[NH3+] 2556636 167347574 /nfs/dbraw/zinc/34/75/74/167347574.db2.gz OTXKQKKLEDBPAD-LURJTMIESA-N 1 0 160.217 -0.384 50 0 ABAARO CCOC(=O)[C@@H](N)C[NH+](C)C 45379990 167347875 /nfs/dbraw/zinc/34/78/75/167347875.db2.gz XXEJVXUQLDSSQQ-LURJTMIESA-N 1 0 160.217 -0.562 50 0 in-vitro ABAARO CCOC(=O)[C@@H](C)N1CC[NH2+]CC1 22029054 167348597 /nfs/dbraw/zinc/34/85/97/167348597.db2.gz LWPINFVZIFEBEG-MRVPVSSYSA-N 1 0 186.255 -0.157 50 0 in-vitro ABAARO CCOC(=O)[C@@H]1C[NH2+]CC12COC2 238796124 167353009 /nfs/dbraw/zinc/35/30/09/167353009.db2.gz QCQPYEGWJXOVLA-ZETCQYMHSA-N 1 0 185.223 -0.215 50 0 ABAARO CCOC(=O)[C@@H]1NCC[C@@H]1[NH3+] 66055153 167353019 /nfs/dbraw/zinc/35/30/19/167353019.db2.gz KCJWBTUELSKUFA-NTSWFWBYSA-N 1 0 158.201 -0.761 50 0 in-vitro ABAARO CCOC(=O)C1=C(O)C[NH2+]CC1 50888562 167353141 /nfs/dbraw/zinc/35/31/41/167353141.db2.gz QPXNWTGYAKMATA-ZCFIWIBFSA-N 1 0 171.196 -0.272 50 0 in-vitro ABAARO CCOC(=O)C1=C(O)C[NH2+]C1 39088036 167353507 /nfs/dbraw/zinc/35/35/07/167353507.db2.gz QXAZQNAFKUKXOL-RXMQYKEDSA-N 1 0 157.169 -0.662 50 0 in-vitro ABAARO CCOC(=O)C1=C(O)CC[NH2+]C1 156544 167353578 /nfs/dbraw/zinc/35/35/78/167353578.db2.gz RIOSMHYBRAQVHD-ZCFIWIBFSA-N 1 0 171.196 -0.272 50 0 in-vitro ABAARO CCOC(=O)[C@@H]1C[N@H+](C)CCN1 39246625 167353662 /nfs/dbraw/zinc/35/36/62/167353662.db2.gz NJUYOQHZQCEQHF-ZETCQYMHSA-N 1 0 172.228 -0.547 50 0 in-vitro ABAARO CCOC(=O)[C@@H]1CCOC[C@@H]1[NH3+] 91691666 167353861 /nfs/dbraw/zinc/35/38/61/167353861.db2.gz VNYUASQTCPMCCU-RQJHMYQMSA-N 1 0 173.212 -0.087 50 0 ABAARO CCOC(=O)[C@@H]1C[NH2+]CCN1 38337187 167353943 /nfs/dbraw/zinc/35/39/43/167353943.db2.gz XWZHSYWFWDKJHI-LURJTMIESA-N 1 0 158.201 -0.889 50 0 in-vitro ABAARO CCOC(=O)[C@@H]1C[NH2+]C[C@H](O)C1 42684533 167353959 /nfs/dbraw/zinc/35/39/59/167353959.db2.gz IRFBFQHDDSNPRY-NKWVEPMBSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO CCOC(=O)[C@@H]1C[NH2+]C[C@@H](O)C1 42684530 167354316 /nfs/dbraw/zinc/35/43/16/167354316.db2.gz IRFBFQHDDSNPRY-BQBZGAKWSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO CCOC(=O)[C@@H]1CN(C)CCN1C 95496157 167354461 /nfs/dbraw/zinc/35/44/61/167354461.db2.gz RRXUQLWWJFBPKT-QMMMGPOBSA-N 1 0 186.255 -0.205 50 0 in-vitro ABAARO CCOC(=O)[C@@H]1NCC[C@H]1[NH3+] 66055151 167354814 /nfs/dbraw/zinc/35/48/14/167354814.db2.gz KCJWBTUELSKUFA-PHDIDXHHSA-N 1 0 158.201 -0.761 50 0 in-vitro ABAARO CCOC(=O)[C@H](C)N1CC[NH2+]CC1 22465971 167356663 /nfs/dbraw/zinc/35/66/63/167356663.db2.gz LWPINFVZIFEBEG-QMMMGPOBSA-N 1 0 186.255 -0.157 50 0 in-vitro ABAARO CCOC(=O)[C@@](C)(O)C[NH3+] 78724463 167357447 /nfs/dbraw/zinc/35/74/47/167357447.db2.gz UXCYYPNKUKBHAE-LURJTMIESA-N 1 0 147.174 -0.741 50 0 in-vitro ABAARO CCOC(=O)[C@H](N)C[NH+](C)C 45379988 167359466 /nfs/dbraw/zinc/35/94/66/167359466.db2.gz XXEJVXUQLDSSQQ-ZCFIWIBFSA-N 1 0 160.217 -0.562 50 0 in-vitro ABAARO CCOC(=O)C1=C(O)C[NH2+]CC1 50888564 167361387 /nfs/dbraw/zinc/36/13/87/167361387.db2.gz QPXNWTGYAKMATA-LURJTMIESA-N 1 0 171.196 -0.272 50 0 in-vitro ABAARO CCOC(=O)[C@H]1C[N@H+](C)CCN1 39246627 167363029 /nfs/dbraw/zinc/36/30/29/167363029.db2.gz NJUYOQHZQCEQHF-SSDOTTSWSA-N 1 0 172.228 -0.547 50 0 in-vitro ABAARO CCOC(=O)[C@H]1C[NH2+]CCN1 38337188 167363102 /nfs/dbraw/zinc/36/31/02/167363102.db2.gz XWZHSYWFWDKJHI-ZCFIWIBFSA-N 1 0 158.201 -0.889 50 0 in-vitro ABAARO CCOC(=O)[C@H]1NCC[C@@H]1[NH3+] 66055152 167363323 /nfs/dbraw/zinc/36/33/23/167363323.db2.gz KCJWBTUELSKUFA-WDSKDSINSA-N 1 0 158.201 -0.761 50 0 in-vitro ABAARO CCOC(=O)C1=C(O)CC[NH2+]C1 2168686 167363581 /nfs/dbraw/zinc/36/35/81/167363581.db2.gz RIOSMHYBRAQVHD-LURJTMIESA-N 1 0 171.196 -0.272 50 0 in-vitro ABAARO CCOC(=O)[C@H]1C[NH2+]C[C@@H](O)C1 42684528 167363894 /nfs/dbraw/zinc/36/38/94/167363894.db2.gz IRFBFQHDDSNPRY-RQJHMYQMSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO CCOC(=O)[C@](C)(O)C[NH3+] 78724461 167364082 /nfs/dbraw/zinc/36/40/82/167364082.db2.gz UXCYYPNKUKBHAE-ZCFIWIBFSA-N 1 0 147.174 -0.741 50 0 in-vitro ABAARO CCOC(=O)[C@H]1NCC[C@H]1[NH3+] 66055150 167364093 /nfs/dbraw/zinc/36/40/93/167364093.db2.gz KCJWBTUELSKUFA-RITPCOANSA-N 1 0 158.201 -0.761 50 0 in-vitro ABAARO CCOC(=O)[C@H]1C[NH2+]CC12COC2 238265826 167364340 /nfs/dbraw/zinc/36/43/40/167364340.db2.gz QCQPYEGWJXOVLA-SSDOTTSWSA-N 1 0 185.223 -0.215 50 0 ABAARO CCOC(=O)[C@H]1C[NH2+]C[C@H](O)C1 42684532 167364384 /nfs/dbraw/zinc/36/43/84/167364384.db2.gz IRFBFQHDDSNPRY-RNFRBKRXSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO CCOC(=O)C1=C(O)C[NH2+]C1 39088037 167364702 /nfs/dbraw/zinc/36/47/02/167364702.db2.gz QXAZQNAFKUKXOL-YFKPBYRVSA-N 1 0 157.169 -0.662 50 0 in-vitro ABAARO CCOC(=O)[C@H]1COCC[C@H]1[NH3+] 91691990 167364756 /nfs/dbraw/zinc/36/47/56/167364756.db2.gz WMJOASBTWYDSDT-NKWVEPMBSA-N 1 0 173.212 -0.087 50 0 in-vitro ABAARO CCOC(=O)c1c[nH+]c(NN)nc1N 71328711 167373712 /nfs/dbraw/zinc/37/37/12/167373712.db2.gz SKJJTPYQIXBPEN-UHFFFAOYSA-N 1 0 197.198 -0.479 50 0 ABAARO CCOC(=O)c1n[nH]c(CC[NH3+])n1 38975498 167376279 /nfs/dbraw/zinc/37/62/79/167376279.db2.gz JLKLEKFSPFWBPL-UHFFFAOYSA-N 1 0 184.199 -0.517 50 0 ABAARO CCOC(=O)c1noc(CC[NH3+])n1 38810486 167377677 /nfs/dbraw/zinc/37/76/77/167377677.db2.gz PFCATDAIDKUEFO-UHFFFAOYSA-N 1 0 185.183 -0.253 50 0 ABAARO CCOC(CNC(N)=[NH2+])OCC 2170280 167380223 /nfs/dbraw/zinc/38/02/23/167380223.db2.gz ZLOPIFKNSKCBBQ-UHFFFAOYSA-N 1 0 175.232 -0.131 50 0 ABAARO CCOC(OCC)[C@H](O)C[NH2+]C 62718855 167380554 /nfs/dbraw/zinc/38/05/54/167380554.db2.gz UHIROOBHTCTDSU-SSDOTTSWSA-N 1 0 177.244 -0.034 50 0 ABAARO CCOC(OCC)[C@@H](O)C[NH2+]C 62718857 167381199 /nfs/dbraw/zinc/38/11/99/167381199.db2.gz UHIROOBHTCTDSU-ZETCQYMHSA-N 1 0 177.244 -0.034 50 0 ABAARO CCOC1CC(O)(C[NH3+])C1 98095750 167381732 /nfs/dbraw/zinc/38/17/32/167381732.db2.gz DCPRZZYRHNKGAE-UHFFFAOYSA-N 1 0 145.202 -0.125 50 0 in-vitro ABAARO CCOC1C[NH2+]C1 44137095 167382213 /nfs/dbraw/zinc/38/22/13/167382213.db2.gz MIGAFYXADJBZDV-UHFFFAOYSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO CCOCC(=O)NCC[NH3+] 5871628 167382509 /nfs/dbraw/zinc/38/25/09/167382509.db2.gz YXOFICRNNGLUJI-UHFFFAOYSA-N 1 0 146.190 -0.902 50 0 ABAARO CCOCC(N)=[NH2+] 19090912 167384019 /nfs/dbraw/zinc/38/40/19/167384019.db2.gz TXJURWDJHWXLSC-UHFFFAOYSA-N 1 0 102.137 -0.041 50 0 in-vitro ABAARO CCOCCCNC(=O)CC[NH3+] 22164244 167384630 /nfs/dbraw/zinc/38/46/30/167384630.db2.gz XJLWMJITAZXPOI-UHFFFAOYSA-N 1 0 174.244 -0.122 50 0 ABAARO CCOCCCNC(=O)[C@@H](C)[NH3+] 19506292 167385284 /nfs/dbraw/zinc/38/52/84/167385284.db2.gz OPRQNMCGYYOCJF-SSDOTTSWSA-N 1 0 174.244 -0.124 50 0 ABAARO CCOCCCNC(=O)[C@H](C)[NH3+] 19506294 167386124 /nfs/dbraw/zinc/38/61/24/167386124.db2.gz OPRQNMCGYYOCJF-ZETCQYMHSA-N 1 0 174.244 -0.124 50 0 ABAARO CCOCCCNC(=O)C[NH3+] 19507231 167386206 /nfs/dbraw/zinc/38/62/06/167386206.db2.gz SZSHTWGVGFCSFE-UHFFFAOYSA-N 1 0 160.217 -0.512 50 0 ABAARO CCOCCCNC(=O)C[NH2+]C 19505389 167386580 /nfs/dbraw/zinc/38/65/80/167386580.db2.gz XDIQFRFPBNZGSA-UHFFFAOYSA-N 1 0 174.244 -0.251 50 0 ABAARO CCOCCNCC[NH3+] 50523280 167387527 /nfs/dbraw/zinc/38/75/27/167387527.db2.gz MHQBNQSLQDYOBK-UHFFFAOYSA-N 1 0 132.207 -0.429 50 0 ABAARO CCOCCN1CC[NH2+]CC1 19735769 167388075 /nfs/dbraw/zinc/38/80/75/167388075.db2.gz TXQLUKMSYDOGDH-UHFFFAOYSA-N 1 0 158.245 -0.072 50 0 in-vitro ABAARO CCOCCN1C[C@@H]([NH3+])CC1=O 36230241 167388970 /nfs/dbraw/zinc/38/89/70/167388970.db2.gz KSBFAAAKPBZYMO-ZETCQYMHSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO CCOCCN1CC[NH2+]CCC1=O 42784332 167389913 /nfs/dbraw/zinc/38/99/13/167389913.db2.gz FUQLQQSXBCLCJZ-UHFFFAOYSA-N 1 0 186.255 -0.155 50 0 in-vitro ABAARO CCOCCN1C[C@H]([NH3+])CC1=O 36230240 167390071 /nfs/dbraw/zinc/39/00/71/167390071.db2.gz KSBFAAAKPBZYMO-SSDOTTSWSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO CCOCC[NH3+] 1847864 167390382 /nfs/dbraw/zinc/39/03/82/167390382.db2.gz BPGIOCZAQDIBPI-UHFFFAOYSA-N 1 0 89.138 -0.018 50 0 in-vitro ABAARO CCOCCOC[C@H](O)C[NH3+] 19277958 167390806 /nfs/dbraw/zinc/39/08/06/167390806.db2.gz ULQSYYYHMDRCPI-SSDOTTSWSA-N 1 0 163.217 -0.641 50 0 in-vitro ABAARO CCOCCOCC[NH3+] 19266436 167391728 /nfs/dbraw/zinc/39/17/28/167391728.db2.gz KURRHYKFNUZCSJ-UHFFFAOYSA-N 1 0 133.191 -0.002 50 0 in-vitro ABAARO CCOCCOC[C@@H](O)C[NH3+] 19277954 167391749 /nfs/dbraw/zinc/39/17/49/167391749.db2.gz ULQSYYYHMDRCPI-ZETCQYMHSA-N 1 0 163.217 -0.641 50 0 in-vitro ABAARO CCOC[C@@H](O)CN1CC[NH2+]CC1 68587478 167396466 /nfs/dbraw/zinc/39/64/66/167396466.db2.gz FKRHIKHPLLIOLR-VIFPVBQESA-N 1 0 188.271 -0.711 50 0 in-vitro ABAARO CCOC[C@@H](O)C[NH3+] 4243072 167396963 /nfs/dbraw/zinc/39/69/63/167396963.db2.gz PCXPPKOCUWQETF-YFKPBYRVSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO CCOC[C@@H]([NH3+])CO 82901351 167397426 /nfs/dbraw/zinc/39/74/26/167397426.db2.gz OCOQCJMDHZROCY-YFKPBYRVSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO CCOC[C@H](O)CN1CC[NH2+]CC1 68587471 167397520 /nfs/dbraw/zinc/39/75/20/167397520.db2.gz FKRHIKHPLLIOLR-SECBINFHSA-N 1 0 188.271 -0.711 50 0 in-vitro ABAARO CCOC[C@H](O)C[NH3+] 4243071 167397808 /nfs/dbraw/zinc/39/78/08/167397808.db2.gz PCXPPKOCUWQETF-RXMQYKEDSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO CCO[C@H]1COC[C@H]1[NH3+] 199491402 167409589 /nfs/dbraw/zinc/40/95/89/167409589.db2.gz DHKFYFFNUUVCHK-RITPCOANSA-N 1 0 131.175 -0.251 50 0 ABAARO CCS(=O)(=O)N1CCC[C@H]1C[NH3+] 20182643 167431305 /nfs/dbraw/zinc/43/13/05/167431305.db2.gz JOTJIVWVRHZAHT-ZETCQYMHSA-N 1 0 192.284 -0.241 50 0 ABAARO CCS(=O)(=O)C[C@H](C)[NH3+] 59732148 167431773 /nfs/dbraw/zinc/43/17/73/167431773.db2.gz LPPRTXBLLYOZFW-YFKPBYRVSA-N 1 0 151.231 -0.232 50 0 in-vitro ABAARO CCS(=O)(=O)N1CC(C[NH3+])C1 84987174 167431811 /nfs/dbraw/zinc/43/18/11/167431811.db2.gz SKQIBJXOEPFHER-UHFFFAOYSA-N 1 0 178.257 -0.773 50 0 in-vitro ABAARO CCS(=O)(=O)CC[NH2+]C 34344828 167432638 /nfs/dbraw/zinc/43/26/38/167432638.db2.gz WJOGIHFXCMFNRM-UHFFFAOYSA-N 1 0 151.231 -0.360 50 0 in-vitro ABAARO CC[C@@H](C)NC(=O)C[NH3+] 19484449 167471372 /nfs/dbraw/zinc/47/13/72/167471372.db2.gz DCFJOKGEHIJXTQ-RXMQYKEDSA-N 1 0 130.191 -0.140 50 0 ABAARO CC[C@@H]([NH3+])C(=O)N[C@H](C)COC 36871115 167521407 /nfs/dbraw/zinc/52/14/07/167521407.db2.gz DFGAHAFHVOEIRP-RNFRBKRXSA-N 1 0 174.244 -0.125 50 0 ABAARO CC[C@@H]1C[NH2+]C[C@H]1O 76570559 167562680 /nfs/dbraw/zinc/56/26/80/167562680.db2.gz ZIXJBZRHEOKPLP-PHDIDXHHSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO CC[C@H](CO)[NH2+]C 5925700 167648009 /nfs/dbraw/zinc/64/80/09/167648009.db2.gz HSHIHFMFJLIQDN-RXMQYKEDSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO CC[C@H](O)C(N)=[NH2+] 43542484 167665673 /nfs/dbraw/zinc/66/56/73/167665673.db2.gz YLMGUQOHXLAGMQ-VKHMYHEASA-N 1 0 102.137 -0.307 50 0 in-vitro ABAARO CC[C@H]1C[NH2+]C[C@H]1O 76570563 167691337 /nfs/dbraw/zinc/69/13/37/167691337.db2.gz ZIXJBZRHEOKPLP-NTSWFWBYSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO CC[C@H]1OC(=O)N(CC[NH3+])C1=O 39320090 167701119 /nfs/dbraw/zinc/70/11/19/167701119.db2.gz HSHCZGDCMGBLOY-RXMQYKEDSA-N 1 0 172.184 -0.298 50 0 ABAARO CC[C@]([NH3+])(C(N)=O)C1CC1 83057582 167708024 /nfs/dbraw/zinc/70/80/24/167708024.db2.gz QADJXJFEOKHZLU-SSDOTTSWSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO CC[C@]1(C)[NH2+]CCNC1=O 40174762 167710020 /nfs/dbraw/zinc/71/00/20/167710020.db2.gz HRLGRZNOSFTARL-ZETCQYMHSA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CCc1cn(CC[NH3+])nn1 36719728 167755745 /nfs/dbraw/zinc/75/57/45/167755745.db2.gz JWJHMYMDLQESHV-UHFFFAOYSA-N 1 0 140.190 -0.201 50 0 ABAARO CCn1cnnc1CC[NH3+] 19090513 167806587 /nfs/dbraw/zinc/80/65/87/167806587.db2.gz DWLZOAQNIPAAFO-UHFFFAOYSA-N 1 0 140.190 -0.201 50 0 in-vitro ABAARO CCn1nncc1C[NH3+] 62297827 167811022 /nfs/dbraw/zinc/81/10/22/167811022.db2.gz ORYGVNUSJFMQIV-UHFFFAOYSA-N 1 0 126.163 -0.243 50 0 ABAARO C[NH+](C)/C=C/N 100202799 167819614 /nfs/dbraw/zinc/81/96/14/167819614.db2.gz ZOKQZNQOBOLHCA-ONEGZZNKSA-N 1 0 86.138 -0.022 50 0 ABAARO CN(C)C(=O)CN1CCC[NH2+]CC1 20281698 167822229 /nfs/dbraw/zinc/82/22/29/167822229.db2.gz GOIDSLGRZLVRND-UHFFFAOYSA-N 1 0 185.271 -0.630 50 0 in-vitro ABAARO CN(C)C(=O)COC1CC[NH2+]CC1 12955417 167823465 /nfs/dbraw/zinc/82/34/65/167823465.db2.gz PXQGVGQYTHXWEQ-UHFFFAOYSA-N 1 0 186.255 -0.157 50 0 in-vitro ABAARO CN(C)C(=O)N(C)[C@@H]1CC[NH2+]C1 58233641 167824198 /nfs/dbraw/zinc/82/41/98/167824198.db2.gz DPWUPATVIQFUKF-SSDOTTSWSA-N 1 0 171.244 -0.038 50 0 ABAARO CN(C)C(=O)[C@H]1CC[NH2+]C1 19686034 167826479 /nfs/dbraw/zinc/82/64/79/167826479.db2.gz XFLOKZZHINFHNW-LURJTMIESA-N 1 0 142.202 -0.316 50 0 in-vitro ABAARO C[NH+](C)C(C)(CO)CO 1759087 167827881 /nfs/dbraw/zinc/82/78/81/167827881.db2.gz FGHOJUJBJHVRGT-UHFFFAOYSA-N 1 0 133.191 -0.709 50 0 ABAARO CN(C)CC(O)C[NH+](C)C 4886739 167832124 /nfs/dbraw/zinc/83/21/24/167832124.db2.gz JGVZJRHAZOBPMW-UHFFFAOYSA-N 1 0 146.234 -0.530 50 0 ABAARO C[NH+](C)CCCNC(N)=O 2562549 167834141 /nfs/dbraw/zinc/83/41/41/167834141.db2.gz IIVBUJGYWCCLNG-UHFFFAOYSA-N 1 0 145.206 -0.394 50 0 in-vitro ABAARO C[NH+](C)CCCNN 19167694 167835244 /nfs/dbraw/zinc/83/52/44/167835244.db2.gz YUTKWFIHTBVNIE-UHFFFAOYSA-N 1 0 117.196 -0.599 50 0 in-vitro ABAARO C[NH+](C)CCn1cnc(N)n1 37730092 167839517 /nfs/dbraw/zinc/83/95/17/167839517.db2.gz OMUDAIGOKVMWNC-UHFFFAOYSA-N 1 0 155.205 -0.578 50 0 ABAARO C[NH+](C)C[C@@H](O)Cn1cc(N)cn1 36683263 167842552 /nfs/dbraw/zinc/84/25/52/167842552.db2.gz FKYHZSPIYLDCFV-MRVPVSSYSA-N 1 0 184.243 -0.612 50 0 in-vitro ABAARO C[NH+](C)Cc1c[nH]c(=O)[nH]c1=O 1591861 167844804 /nfs/dbraw/zinc/84/48/04/167844804.db2.gz QMMQQQNUWGYSAJ-UHFFFAOYSA-N 1 0 169.184 -0.875 50 0 in-vitro ABAARO CN(C)S(=O)(=O)[C@H]1CCC[NH2+]C1 19472053 167848007 /nfs/dbraw/zinc/84/80/07/167848007.db2.gz UBQFMSBLUZPECP-ZETCQYMHSA-N 1 0 192.284 -0.370 50 0 in-vitro ABAARO CN(C)S(=O)(=O)[C@@H]1CC[NH2+]C1 40449770 167848498 /nfs/dbraw/zinc/84/84/98/167848498.db2.gz YQDAMPMHGDNPED-ZCFIWIBFSA-N 1 0 178.257 -0.760 50 0 ABAARO CN(C)[C@@H]1C[NH2+][C@H](CO)C1 96904839 167849427 /nfs/dbraw/zinc/84/94/27/167849427.db2.gz PPAXXKQAIOMNBD-BQBZGAKWSA-N 1 0 144.218 -0.729 50 0 in-vitro ABAARO CN(C)[C@@H]1CC[NH2+]C1 20216224 167850174 /nfs/dbraw/zinc/85/01/74/167850174.db2.gz AVAWMINJNRAQFS-ZCFIWIBFSA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO CN(C)c1noc(CC[NH3+])n1 95883436 167861607 /nfs/dbraw/zinc/86/16/07/167861607.db2.gz AKBDWBZVAVSHEJ-UHFFFAOYSA-N 1 0 156.189 -0.363 50 0 in-vitro ABAARO CN(C1C[NH2+]C1)[C@H]1CCOC1 85257359 167863262 /nfs/dbraw/zinc/86/32/62/167863262.db2.gz AYDQLBCXZWITRE-ZETCQYMHSA-N 1 0 156.229 -0.321 50 0 in-vitro ABAARO CN(C1C[NH2+]C1)[C@@H]1CCOC1 85257358 167863488 /nfs/dbraw/zinc/86/34/88/167863488.db2.gz AYDQLBCXZWITRE-SSDOTTSWSA-N 1 0 156.229 -0.321 50 0 in-vitro ABAARO CN(C1CC[NH2+]CC1)S(C)(=O)=O 36299968 167864225 /nfs/dbraw/zinc/86/42/25/167864225.db2.gz WBTUQGABDDZFDM-UHFFFAOYSA-N 1 0 192.284 -0.370 50 0 in-vitro ABAARO CN(CC[NH3+])[C@@H]1CCS(=O)(=O)C1 20397712 167878963 /nfs/dbraw/zinc/87/89/63/167878963.db2.gz LGKDORJFTHQREJ-SSDOTTSWSA-N 1 0 192.284 -0.936 50 0 ABAARO CN(CCO)c1ncccc1C[NH3+] 37899041 167884170 /nfs/dbraw/zinc/88/41/70/167884170.db2.gz UPOMXXBWJRCFIY-UHFFFAOYSA-N 1 0 181.239 -0.031 50 0 ABAARO CN(Cc1cccnc1)C(=O)C[NH3+] 36771602 167887457 /nfs/dbraw/zinc/88/74/57/167887457.db2.gz FNLRHTGAMUOFRB-UHFFFAOYSA-N 1 0 179.223 -0.001 50 0 in-vitro ABAARO CN1C(=O)N[C@@]2(CCC[C@H]2C[NH3+])C1=O 72266652 167894993 /nfs/dbraw/zinc/89/49/93/167894993.db2.gz AHUVINLATSKSIB-IMTBSYHQSA-N 1 0 197.238 -0.334 50 0 in-vitro ABAARO CN1C(=O)N[C@@]2(CCC[NH2+]C2)C1=O 40449896 167895211 /nfs/dbraw/zinc/89/52/11/167895211.db2.gz QUKRRTZZHVJTSF-MRVPVSSYSA-N 1 0 183.211 -0.710 50 0 ABAARO CN1C(=O)N(C)[C@]2(CC[NH2+]C2)C1=O 98213655 167896569 /nfs/dbraw/zinc/89/65/69/167896569.db2.gz QWFUDBNCTBSYHF-QMMMGPOBSA-N 1 0 183.211 -0.758 50 0 ABAARO CN1C(=O)[C@@H]2CC[C@@H]([NH3+])C[C@H]2C1=O 103194107 167897066 /nfs/dbraw/zinc/89/70/66/167897066.db2.gz ZWBXUHHAGPPIKB-FSDSQADBSA-N 1 0 182.223 -0.271 50 0 ABAARO CN1C(=O)N[C@]2(CCC[C@@H]2C[NH3+])C1=O 72266649 167897081 /nfs/dbraw/zinc/89/70/81/167897081.db2.gz AHUVINLATSKSIB-MUWHJKNJSA-N 1 0 197.238 -0.334 50 0 in-vitro ABAARO CN1C(=O)[C@H]2CC[C@H]([NH3+])C[C@@H]2C1=O 4143291 167898059 /nfs/dbraw/zinc/89/80/59/167898059.db2.gz ZWBXUHHAGPPIKB-ACZMJKKPSA-N 1 0 182.223 -0.271 50 0 ABAARO CN1C(=O)NC(=O)C12CC[NH2+]CC2 31672215 167899054 /nfs/dbraw/zinc/89/90/54/167899054.db2.gz PBAVCCPZRWNJOQ-UHFFFAOYSA-N 1 0 183.211 -0.505 50 0 ABAARO C[NH+]1CCC(C(N)=O)CC1 6375820 167900612 /nfs/dbraw/zinc/90/06/12/167900612.db2.gz BTVJTKWOCSGJDQ-UHFFFAOYSA-N 1 0 142.202 -0.187 50 0 in-vitro ABAARO CN1CC2(C[NH2+]C2)C1 91241696 167901486 /nfs/dbraw/zinc/90/14/86/167901486.db2.gz ALPTZPFVGLVIKK-UHFFFAOYSA-N 1 0 112.176 -0.479 50 0 in-vitro ABAARO CN1CCN(C(=O)C(C)(C)[NH3+])CC1 19672361 167911350 /nfs/dbraw/zinc/91/13/50/167911350.db2.gz BHCOXAHSKHZKSC-UHFFFAOYSA-N 1 0 185.271 -0.502 50 0 ABAARO CN1CCN(C)C1=[NH2+] 8375795 167912599 /nfs/dbraw/zinc/91/25/99/167912599.db2.gz KSESOTWVQYBRLJ-UHFFFAOYSA-N 1 0 113.164 -0.202 50 0 ABAARO CN1CC[NH2+]C[C@H]1c1nccn1C 82396312 167918544 /nfs/dbraw/zinc/91/85/44/167918544.db2.gz URRMNNLXTWOKOR-QMMMGPOBSA-N 1 0 180.255 -0.004 50 0 in-vitro ABAARO CN1CC[NH+]=C1N 3075393 167919660 /nfs/dbraw/zinc/91/96/60/167919660.db2.gz LVZDYZBGDSGSCR-UHFFFAOYSA-N 1 0 99.137 -0.754 50 0 in-vitro ABAARO C[N@@H+]1CC[C@@H](CO)C1 1648979 167925984 /nfs/dbraw/zinc/92/59/84/167925984.db2.gz NPWMWLAPRVMNBN-ZCFIWIBFSA-N 1 0 115.176 -0.070 50 0 in-vitro ABAARO CN1CC[C@@H]2C[NH2+]C[C@H]21 82411347 167929658 /nfs/dbraw/zinc/92/96/58/167929658.db2.gz PFZIWBWEHFZIMT-RNFRBKRXSA-N 1 0 126.203 -0.090 50 0 in-vitro ABAARO CN1CC[C@H]([NH3+])CC1=O 20442887 167933350 /nfs/dbraw/zinc/93/33/50/167933350.db2.gz LWTXSDPDYITAAF-YFKPBYRVSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CN1CC[C@H]2C[NH2+]C[C@@H]21 20285680 167934815 /nfs/dbraw/zinc/93/48/15/167934815.db2.gz PFZIWBWEHFZIMT-BQBZGAKWSA-N 1 0 126.203 -0.090 50 0 in-vitro ABAARO CN1CC[C@H]2C[NH2+][C@H]2C1 90504885 167935622 /nfs/dbraw/zinc/93/56/22/167935622.db2.gz FKLSALOSNKEZRE-BQBZGAKWSA-N 1 0 126.203 -0.090 50 0 ABAARO CN1C[C@@H](C(N)=[NH2+])CC1=O 90584483 167941235 /nfs/dbraw/zinc/94/12/35/167941235.db2.gz WYYOHACCDYBJNP-BYPYZUCNSA-N 1 0 141.174 -0.599 50 0 in-vitro ABAARO CN1C[C@@H]2CC[NH2+][C@@H]2C1 22921637 167941655 /nfs/dbraw/zinc/94/16/55/167941655.db2.gz DLUDAUJQMXTXGQ-NKWVEPMBSA-N 1 0 126.203 -0.090 50 0 in-vitro ABAARO CN1C[C@H](CC[NH3+])CC1=O 77260394 167942211 /nfs/dbraw/zinc/94/22/11/167942211.db2.gz CYLLUFHNGXNSPW-ZCFIWIBFSA-N 1 0 142.202 -0.187 50 0 ABAARO CN1C[C@H]2CC[NH2+]C[C@H]21 104684714 167942750 /nfs/dbraw/zinc/94/27/50/167942750.db2.gz UPTIQMLLFYHQPD-RNFRBKRXSA-N 1 0 126.203 -0.090 50 0 ABAARO CN1C[C@@]2(CC[NH2+]C2)OCC1=O 95929144 167943241 /nfs/dbraw/zinc/94/32/41/167943241.db2.gz OJTKEOATCNOGGW-QMMMGPOBSA-N 1 0 170.212 -0.793 50 0 in-vitro ABAARO CN1C[C@H]2CC[NH2+]C[C@@H]2C1=O 96268944 167943495 /nfs/dbraw/zinc/94/34/95/167943495.db2.gz BVBFTJUIOLVKRS-RQJHMYQMSA-N 1 0 154.213 -0.316 50 0 ABAARO CN1C[C@H]2C[NH2+]C[C@@H]21 84238010 167945225 /nfs/dbraw/zinc/94/52/25/167945225.db2.gz ACXCQTFLEBVHNU-RITPCOANSA-N 1 0 112.176 -0.480 50 0 ABAARO CN1C[C@H]2[NH2+]C[C@@H]2C1 84238022 167945413 /nfs/dbraw/zinc/94/54/13/167945413.db2.gz VQUMPQLXULUHIT-PHDIDXHHSA-N 1 0 112.176 -0.480 50 0 ABAARO CNC(=[NH2+])COC 62994533 167948401 /nfs/dbraw/zinc/94/84/01/167948401.db2.gz HKKPBQVMLPAMFD-UHFFFAOYSA-N 1 0 102.137 -0.171 50 0 in-vitro ABAARO CNC(=[NH2+])NC[C@@H]1CCOC1 13827781 167948568 /nfs/dbraw/zinc/94/85/68/167948568.db2.gz DGBWASUSQBEAOY-LURJTMIESA-N 1 0 157.217 -0.233 50 0 ABAARO CNC(=O)CCC[NH3+] 19441628 167950408 /nfs/dbraw/zinc/95/04/08/167950408.db2.gz IJUCBGPQWGGYBV-UHFFFAOYSA-N 1 0 116.164 -0.529 50 0 in-vitro ABAARO CNC(=O)CN1CCC[NH2+]CC1 19282685 167953053 /nfs/dbraw/zinc/95/30/53/167953053.db2.gz RADCAJFSPJPGNA-UHFFFAOYSA-N 1 0 171.244 -0.972 50 0 in-vitro ABAARO CNC(=O)C[C@@H]1CC[NH2+]C1 72362059 167957737 /nfs/dbraw/zinc/95/77/37/167957737.db2.gz MJWFBKVCRSCHSW-LURJTMIESA-N 1 0 142.202 -0.268 50 0 in-vitro ABAARO CNC(=O)C[C@@H](C)[NH2+]C 33414673 167958144 /nfs/dbraw/zinc/95/81/44/167958144.db2.gz ZPVCSLQZDVRAPF-RXMQYKEDSA-N 1 0 130.191 -0.270 50 0 ABAARO CNC(=O)C[C@H]1CC[NH2+]C1 72362060 167960290 /nfs/dbraw/zinc/96/02/90/167960290.db2.gz MJWFBKVCRSCHSW-ZCFIWIBFSA-N 1 0 142.202 -0.268 50 0 in-vitro ABAARO CNC(=O)[C@@H](C)[NH3+] 19422287 167967021 /nfs/dbraw/zinc/96/70/21/167967021.db2.gz CKQYFZPCICOPMQ-GSVOUGTGSA-N 1 0 102.137 -0.920 50 0 in-vitro ABAARO CNC(=O)[C@@H]1CC[NH2+]C1 19686044 167969276 /nfs/dbraw/zinc/96/92/76/167969276.db2.gz BVOWXWSHDIGNRE-RXMQYKEDSA-N 1 0 128.175 -0.658 50 0 in-vitro ABAARO CNC(=O)[C@@H]1CCCC[NH2+]1 19412749 167969319 /nfs/dbraw/zinc/96/93/19/167969319.db2.gz OHSDIYRKGMNZBC-LURJTMIESA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CNC(=O)[C@@H]1CCC[NH2+]C1 4298646 167969520 /nfs/dbraw/zinc/96/95/20/167969520.db2.gz LEEDUUNLCWJQNG-ZCFIWIBFSA-N 1 0 142.202 -0.268 50 0 in-vitro ABAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(C)C 299773773 167969719 /nfs/dbraw/zinc/96/97/19/167969719.db2.gz DSLBNJRJXBWRIK-SFYZADRCSA-N 1 0 185.271 -0.458 50 0 ABAARO CNC(=O)[C@]1(C)CC[NH2+]C1 62887303 167973402 /nfs/dbraw/zinc/97/34/02/167973402.db2.gz HAZDUEBDMJJTMY-SSDOTTSWSA-N 1 0 142.202 -0.268 50 0 in-vitro ABAARO CNC(=O)[C@H]1CCC[C@H]1[NH3+] 82920026 167974968 /nfs/dbraw/zinc/97/49/68/167974968.db2.gz BHBYDXTZQIAZJM-NTSWFWBYSA-N 1 0 142.202 -0.140 50 0 in-vitro ABAARO C[NH2+]C(C)(C)C(N)=O 37869771 167978725 /nfs/dbraw/zinc/97/87/25/167978725.db2.gz YTSVIBZGAFTNCI-UHFFFAOYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO C[NH2+]C1(CO)CC1 113795864 167981433 /nfs/dbraw/zinc/98/14/33/167981433.db2.gz HKFABBUJPSDLPI-UHFFFAOYSA-N 1 0 101.149 -0.269 50 0 ABAARO C[NH2+]C(C)(C)CN 39261668 167981734 /nfs/dbraw/zinc/98/17/34/167981734.db2.gz UWYSRQHOWXXYMN-UHFFFAOYSA-N 1 0 102.181 -0.057 50 0 in-vitro ABAARO C[NH2+]C1CN(C)C1 38526269 167982897 /nfs/dbraw/zinc/98/28/97/167982897.db2.gz YCNHOXDFQLCQEU-UHFFFAOYSA-N 1 0 100.165 -0.480 50 0 in-vitro ABAARO C[NH2+]C1CC(O)C1 71790371 167983655 /nfs/dbraw/zinc/98/36/55/167983655.db2.gz DRLQGNZKHKBJFA-UHFFFAOYSA-N 1 0 101.149 -0.271 50 0 in-vitro ABAARO C[NH2+]CC1COC1 95743102 167990839 /nfs/dbraw/zinc/99/08/39/167990839.db2.gz CIDOSSZBMLLCNI-UHFFFAOYSA-N 1 0 101.149 -0.148 50 0 in-vitro ABAARO C[NH2+]CC1(CO)CCOCC1 19091449 167991021 /nfs/dbraw/zinc/99/10/21/167991021.db2.gz FUPFUJODDCIJEG-UHFFFAOYSA-N 1 0 159.229 -0.005 50 0 in-vitro ABAARO C[NH2+]CCC1OCCO1 2556837 167992011 /nfs/dbraw/zinc/99/20/11/167992011.db2.gz ZUUQKDDUUOFCNP-UHFFFAOYSA-N 1 0 131.175 -0.031 50 0 in-vitro ABAARO C[NH2+]CCCCO 2568136 167992980 /nfs/dbraw/zinc/99/29/80/167992980.db2.gz DBKSSENEKWOVKL-UHFFFAOYSA-N 1 0 103.165 -0.022 50 0 in-vitro ABAARO C[NH2+]CCNC(=O)C(C)C 49857925 167995017 /nfs/dbraw/zinc/99/50/17/167995017.db2.gz DGOQYVFBDLQXJE-UHFFFAOYSA-N 1 0 144.218 -0.022 50 0 in-vitro ABAARO C[NH2+]CCNC(C)=O 35139552 167995472 /nfs/dbraw/zinc/99/54/72/167995472.db2.gz YMLMNCAFOVWVSV-UHFFFAOYSA-N 1 0 116.164 -0.658 50 0 in-vitro ABAARO C[NH2+]CCOC 1720743 167997049 /nfs/dbraw/zinc/99/70/49/167997049.db2.gz KOHBEDRJXKOYHL-UHFFFAOYSA-N 1 0 89.138 -0.148 50 0 in-vitro ABAARO C[NH2+]CCO 1691361 167998363 /nfs/dbraw/zinc/99/83/63/167998363.db2.gz OPKOKAMJFNKNAS-UHFFFAOYSA-N 1 0 75.111 -0.802 50 0 in-vitro ABAARO C[NH2+]CCOCCOC 39270062 167998836 /nfs/dbraw/zinc/99/88/36/167998836.db2.gz CKXAGUOIDSMMPP-UHFFFAOYSA-N 1 0 133.191 -0.131 50 0 in-vitro ABAARO C[NH2+]CC[C@H](C)O 39245009 168000111 /nfs/dbraw/zinc/00/01/11/168000111.db2.gz CVCDGQVQQGSYMK-YFKPBYRVSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO C[NH2+]CC[C@@H](C)O 39245010 168000800 /nfs/dbraw/zinc/00/08/00/168000800.db2.gz CVCDGQVQQGSYMK-RXMQYKEDSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO C[NH2+]CCc1nc(N)n[nH]1 4339675 168001350 /nfs/dbraw/zinc/00/13/50/168001350.db2.gz KNGTVQOTKFUWKU-UHFFFAOYSA-N 1 0 141.178 -0.851 50 0 ABAARO C[NH2+]CCn1cnnc1 54244909 168002699 /nfs/dbraw/zinc/00/26/99/168002699.db2.gz HOYRTZULOHVTMN-UHFFFAOYSA-N 1 0 126.163 -0.503 50 0 in-vitro ABAARO C[NH2+]CN1C(=O)CSC1=O 334163619 168002707 /nfs/dbraw/zinc/00/27/07/168002707.db2.gz YYZBINXSXDDTFG-UHFFFAOYSA-N 1 0 160.198 -0.141 50 0 ABAARO C[NH2+]C[C@@H](C)N1CCOCC1 23093831 168002878 /nfs/dbraw/zinc/00/28/78/168002878.db2.gz OURPSTJIJGVVIU-MRVPVSSYSA-N 1 0 158.245 -0.074 50 0 in-vitro ABAARO C[NH2+]CCc1ncon1 51850924 168003222 /nfs/dbraw/zinc/00/32/22/168003222.db2.gz KOMJKGAWCSYGCB-UHFFFAOYSA-N 1 0 127.147 -0.169 50 0 in-vitro ABAARO C[NH2+]CCn1ccnn1 82655436 168003431 /nfs/dbraw/zinc/00/34/31/168003431.db2.gz LQWLEZPSTNSSEK-UHFFFAOYSA-N 1 0 126.163 -0.503 50 0 ABAARO CNC(=O)[C@H](C)C[NH2+]C 72266629 168003440 /nfs/dbraw/zinc/00/34/40/168003440.db2.gz CCQIEJCCHLDGMW-RXMQYKEDSA-N 1 0 130.191 -0.412 50 0 in-vitro ABAARO C[NH2+]CCc1nccc(=O)[nH]1 71024826 168003700 /nfs/dbraw/zinc/00/37/00/168003700.db2.gz RNAHLMQPHIEVPZ-UHFFFAOYSA-N 1 0 153.185 -0.056 50 0 ABAARO C[NH2+]C[C@@H](C)O 2171776 168004199 /nfs/dbraw/zinc/00/41/99/168004199.db2.gz AEKHFLDILSDXBL-SCSAIBSYSA-N 1 0 89.138 -0.413 50 0 in-vitro ABAARO C[NH2+]CCn1cnc2c(N)ncnc21 43461251 168004252 /nfs/dbraw/zinc/00/42/52/168004252.db2.gz GPFJQMOPYARYDG-UHFFFAOYSA-N 1 0 192.226 -0.372 50 0 ABAARO C[NH2+]CCn1cncn1 44381201 168004255 /nfs/dbraw/zinc/00/42/55/168004255.db2.gz QYKFTPPMTMAAEJ-UHFFFAOYSA-N 1 0 126.163 -0.503 50 0 in-vitro ABAARO C[NH2+]C[C@@H](O)COC 19864833 168004774 /nfs/dbraw/zinc/00/47/74/168004774.db2.gz FQPOLOTYYAEFEQ-RXMQYKEDSA-N 1 0 119.164 -0.787 50 0 in-vitro ABAARO C[NH2+]C[C@@H](O)CN(C)C 19685140 168004844 /nfs/dbraw/zinc/00/48/44/168004844.db2.gz ZISBGZVIQGRTRQ-ZCFIWIBFSA-N 1 0 132.207 -0.872 50 0 in-vitro ABAARO C[NH2+]C[C@@H](O)CN1CCCC1=O 19864191 168005583 /nfs/dbraw/zinc/00/55/83/168005583.db2.gz ZMESCLLKMGZIBU-SSDOTTSWSA-N 1 0 172.228 -0.811 50 0 in-vitro ABAARO C[NH2+]C[C@@H](O)C1CC1 55027512 168006220 /nfs/dbraw/zinc/00/62/20/168006220.db2.gz YCRCLAWGWVSYLW-ZCFIWIBFSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO CNC[C@@H]1CCC[NH2+]1 32218012 168006853 /nfs/dbraw/zinc/00/68/53/168006853.db2.gz HFRAIQDUWJODKF-LURJTMIESA-N 1 0 114.192 -0.042 50 0 ABAARO C[NH2+]C[C@@H]1CCS(=O)(=O)C1 38084112 168006887 /nfs/dbraw/zinc/00/68/87/168006887.db2.gz QPPDIBMTQDIBKX-LURJTMIESA-N 1 0 163.242 -0.360 50 0 in-vitro ABAARO C[NH2+]C[C@@H]1CC(=O)N(C)C1 20438678 168007132 /nfs/dbraw/zinc/00/71/32/168007132.db2.gz CXSRTRBJDQEIAY-LURJTMIESA-N 1 0 142.202 -0.316 50 0 in-vitro ABAARO C[NH2+]C[C@@H]1CCC(=O)N1C 20441740 168007748 /nfs/dbraw/zinc/00/77/48/168007748.db2.gz CUMJDXAYOUVNEC-LURJTMIESA-N 1 0 142.202 -0.173 50 0 ABAARO C[NH2+]C[C@@H]1CCC(=O)N1 20285947 168008298 /nfs/dbraw/zinc/00/82/98/168008298.db2.gz NKDYHCPYSXTJNL-YFKPBYRVSA-N 1 0 128.175 -0.516 50 0 ABAARO C[NH2+]C[C@@H](O)c1ccnn1C 82844554 168008355 /nfs/dbraw/zinc/00/83/55/168008355.db2.gz MAVWCESNACLLRT-SSDOTTSWSA-N 1 0 155.201 -0.327 50 0 ABAARO C[NH2+]C[C@@H]1CNCCO1 57341653 168008502 /nfs/dbraw/zinc/00/85/02/168008502.db2.gz HMIOFHWVBNNKPR-ZCFIWIBFSA-N 1 0 130.191 -0.806 50 0 in-vitro ABAARO C[NH2+]C[C@H](C)C[NH3+] 44069534 168009227 /nfs/dbraw/zinc/00/92/27/168009227.db2.gz HKAXXLXZPQLQHR-RXMQYKEDSA-N 1 0 102.181 -0.199 50 0 in-vitro ABAARO C[NH2+]C[C@@H]1CN(C)CCO1 71483138 168009601 /nfs/dbraw/zinc/00/96/01/168009601.db2.gz IEHQWJZAQGRTOC-SSDOTTSWSA-N 1 0 144.218 -0.464 50 0 in-vitro ABAARO C[NH2+]C[C@@H]1C[C@H](OC)CN1C 299805196 168009643 /nfs/dbraw/zinc/00/96/43/168009643.db2.gz CKGRNRCRPCDFOF-YUMQZZPRSA-N 1 0 158.245 -0.075 50 0 ABAARO CNC(=O)[C@@H](C)C[NH2+]C 72266628 168009786 /nfs/dbraw/zinc/00/97/86/168009786.db2.gz CCQIEJCCHLDGMW-YFKPBYRVSA-N 1 0 130.191 -0.412 50 0 in-vitro ABAARO C[NH2+]C[C@@H]1COCCO1 1235134 168010092 /nfs/dbraw/zinc/01/00/92/168010092.db2.gz YYQGIBVMSBPIEC-ZCFIWIBFSA-N 1 0 131.175 -0.379 50 0 in-vitro ABAARO C[NH2+]C[C@H](C)[NH3+] 34140506 168010151 /nfs/dbraw/zinc/01/01/51/168010151.db2.gz WJVAPEMLIPHCJB-BYPYZUCNSA-N 1 0 88.154 -0.447 50 0 in-vitro ABAARO C[NH2+]C[C@H](O)COC 19864835 168010342 /nfs/dbraw/zinc/01/03/42/168010342.db2.gz FQPOLOTYYAEFEQ-YFKPBYRVSA-N 1 0 119.164 -0.787 50 0 in-vitro ABAARO C[NH2+]C[C@H](C)O 2171775 168010530 /nfs/dbraw/zinc/01/05/30/168010530.db2.gz AEKHFLDILSDXBL-BYPYZUCNSA-N 1 0 89.138 -0.413 50 0 in-vitro ABAARO C[NH2+]C[C@H](O)CN1CCCC1=O 19864193 168010702 /nfs/dbraw/zinc/01/07/02/168010702.db2.gz ZMESCLLKMGZIBU-ZETCQYMHSA-N 1 0 172.228 -0.811 50 0 in-vitro ABAARO C[NH2+]C[C@H](O)CN(C)C 19685141 168010724 /nfs/dbraw/zinc/01/07/24/168010724.db2.gz ZISBGZVIQGRTRQ-LURJTMIESA-N 1 0 132.207 -0.872 50 0 in-vitro ABAARO C[NH2+]C[C@H](C)N1CCOCC1 23093835 168011060 /nfs/dbraw/zinc/01/10/60/168011060.db2.gz OURPSTJIJGVVIU-QMMMGPOBSA-N 1 0 158.245 -0.074 50 0 in-vitro ABAARO C[NH2+]C[C@H](O)C1CC1 55027510 168011558 /nfs/dbraw/zinc/01/15/58/168011558.db2.gz YCRCLAWGWVSYLW-LURJTMIESA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[NH2+]C[C@H]1CCC(=O)N1C 20441745 168012071 /nfs/dbraw/zinc/01/20/71/168012071.db2.gz CUMJDXAYOUVNEC-ZCFIWIBFSA-N 1 0 142.202 -0.173 50 0 ABAARO CNC[C@H]1CCC[NH2+]1 32218013 168012309 /nfs/dbraw/zinc/01/23/09/168012309.db2.gz HFRAIQDUWJODKF-ZCFIWIBFSA-N 1 0 114.192 -0.042 50 0 ABAARO C[NH2+]C[C@H](O)c1ccnn1C 82844551 168012488 /nfs/dbraw/zinc/01/24/88/168012488.db2.gz MAVWCESNACLLRT-ZETCQYMHSA-N 1 0 155.201 -0.327 50 0 ABAARO C[NH2+]C[C@H]1CC(=O)N(C)C1 20438674 168012498 /nfs/dbraw/zinc/01/24/98/168012498.db2.gz CXSRTRBJDQEIAY-ZCFIWIBFSA-N 1 0 142.202 -0.316 50 0 in-vitro ABAARO C[NH2+]C[C@H]1CCC(=O)N1 20285949 168013225 /nfs/dbraw/zinc/01/32/25/168013225.db2.gz NKDYHCPYSXTJNL-RXMQYKEDSA-N 1 0 128.175 -0.516 50 0 ABAARO C[NH2+]C[C@H]1COCCO1 1235133 168013662 /nfs/dbraw/zinc/01/36/62/168013662.db2.gz YYQGIBVMSBPIEC-LURJTMIESA-N 1 0 131.175 -0.379 50 0 in-vitro ABAARO C[NH2+]C[C@H]1CN(C)CCO1 71483139 168013722 /nfs/dbraw/zinc/01/37/22/168013722.db2.gz IEHQWJZAQGRTOC-ZETCQYMHSA-N 1 0 144.218 -0.464 50 0 in-vitro ABAARO C[NH2+]C[C@H]1CCS(=O)(=O)C1 38084113 168014396 /nfs/dbraw/zinc/01/43/96/168014396.db2.gz QPPDIBMTQDIBKX-ZCFIWIBFSA-N 1 0 163.242 -0.360 50 0 in-vitro ABAARO C[NH2+]C[C@H]1CNCCO1 57341661 168014667 /nfs/dbraw/zinc/01/46/67/168014667.db2.gz HMIOFHWVBNNKPR-LURJTMIESA-N 1 0 130.191 -0.806 50 0 in-vitro ABAARO C[NH2+]Cc1cnn[nH]1 41050759 168015959 /nfs/dbraw/zinc/01/59/59/168015959.db2.gz KTLBZDSZDMPXAO-UHFFFAOYSA-N 1 0 112.136 -0.476 50 0 ABAARO C[NH2+]Cc1cn(C)nn1 20417528 168020917 /nfs/dbraw/zinc/02/09/17/168020917.db2.gz CTCSNNYGCPZWSQ-UHFFFAOYSA-N 1 0 126.163 -0.466 50 0 in-vitro ABAARO C[NH2+]Cc1cnc(N)nc1 42384002 168020997 /nfs/dbraw/zinc/02/09/97/168020997.db2.gz SAYIDBFKZNLZDN-UHFFFAOYSA-N 1 0 138.174 -0.222 50 0 in-vitro ABAARO C[NH2+]Cc1ncnn1C 54498635 168021811 /nfs/dbraw/zinc/02/18/11/168021811.db2.gz XFRKAZBZVVTALF-UHFFFAOYSA-N 1 0 126.163 -0.466 50 0 in-vitro ABAARO C[NH2+]Cc1nc(N)n[nH]1 6145196 168023132 /nfs/dbraw/zinc/02/31/32/168023132.db2.gz GXPKNGCADCTDOC-UHFFFAOYSA-N 1 0 127.151 -0.894 50 0 ABAARO C[NH2+]Cc1nnc(C)[nH]1 48630523 168023589 /nfs/dbraw/zinc/02/35/89/168023589.db2.gz LHMZYMGVGMFPFJ-UHFFFAOYSA-N 1 0 126.163 -0.167 50 0 in-vitro ABAARO C[NH2+]Cc1nnc[nH]1 42040929 168024534 /nfs/dbraw/zinc/02/45/34/168024534.db2.gz SWNQOXSCLKXPSJ-UHFFFAOYSA-N 1 0 112.136 -0.476 50 0 in-vitro ABAARO C[NH2+]Cc1nncn1C 19090507 168024795 /nfs/dbraw/zinc/02/47/95/168024795.db2.gz VXKNGTCDCIRERB-UHFFFAOYSA-N 1 0 126.163 -0.466 50 0 in-vitro ABAARO CNS(=O)(=O)C[C@@H]1CCC[NH2+]1 49632029 168025061 /nfs/dbraw/zinc/02/50/61/168025061.db2.gz CFLKEXMTOKBOPQ-LURJTMIESA-N 1 0 178.257 -0.712 50 0 in-vitro ABAARO CNS(=O)(=O)C[C@H]1CCC[NH2+]C1 49632026 168025271 /nfs/dbraw/zinc/02/52/71/168025271.db2.gz BRRQWVAVDMGNOH-ZETCQYMHSA-N 1 0 192.284 -0.465 50 0 ABAARO CNOCC[NH3+] 72194385 168025288 /nfs/dbraw/zinc/02/52/88/168025288.db2.gz GRPQYBWKDAEGLV-UHFFFAOYSA-N 1 0 90.126 -0.904 50 0 ABAARO CNS(=O)(=O)C[C@@H]1CCC[NH2+]C1 49632025 168025575 /nfs/dbraw/zinc/02/55/75/168025575.db2.gz BRRQWVAVDMGNOH-SSDOTTSWSA-N 1 0 192.284 -0.465 50 0 ABAARO CNS(=O)(=O)CC1CC[NH2+]CC1 49632027 168026282 /nfs/dbraw/zinc/02/62/82/168026282.db2.gz DIRJCMXOIKLPLW-UHFFFAOYSA-N 1 0 192.284 -0.465 50 0 ABAARO C[NH2+]Cc1nncn1CCOC 19090539 168026498 /nfs/dbraw/zinc/02/64/98/168026498.db2.gz PKZKBHCOSKYRKF-UHFFFAOYSA-N 1 0 170.216 -0.356 50 0 in-vitro ABAARO CNS(=O)(=O)C1CC[NH2+]CC1 49632032 168026807 /nfs/dbraw/zinc/02/68/07/168026807.db2.gz PUXVOSDUXGKMPR-UHFFFAOYSA-N 1 0 178.257 -0.712 50 0 in-vitro ABAARO C[NH2+]Cc1nnc2n1CCOC2 83270729 168026995 /nfs/dbraw/zinc/02/69/95/168026995.db2.gz RTPSXERBTKDOGY-UHFFFAOYSA-N 1 0 168.200 -0.472 50 0 ABAARO CNS(=O)(=O)C[C@H]1CCC[NH2+]1 49632030 168027128 /nfs/dbraw/zinc/02/71/28/168027128.db2.gz CFLKEXMTOKBOPQ-ZCFIWIBFSA-N 1 0 178.257 -0.712 50 0 in-vitro ABAARO C[NH2+]Cc1nnc(C)n1C 35695721 168027163 /nfs/dbraw/zinc/02/71/63/168027163.db2.gz UHMXWCHHEAKJKZ-UHFFFAOYSA-N 1 0 140.190 -0.157 50 0 in-vitro ABAARO C[NH2+]Cc1nnc2n1CCC2 12505130 168027211 /nfs/dbraw/zinc/02/72/11/168027211.db2.gz QAENERBZQAQNBE-UHFFFAOYSA-N 1 0 152.201 -0.056 50 0 ABAARO CNS(=O)(=O)[C@H]1CCC[NH2+]C1 19519536 168028658 /nfs/dbraw/zinc/02/86/58/168028658.db2.gz WMJGNZXJIBOOIF-LURJTMIESA-N 1 0 178.257 -0.712 50 0 ABAARO CNS(=O)(=O)[C@@H]1CCC[NH2+]C1 19519535 168029000 /nfs/dbraw/zinc/02/90/00/168029000.db2.gz WMJGNZXJIBOOIF-ZCFIWIBFSA-N 1 0 178.257 -0.712 50 0 ABAARO C[NH2+][C@@H](C)C(N)=O 20307999 168029917 /nfs/dbraw/zinc/02/99/17/168029917.db2.gz QKNFFJHHPCWXTH-VKHMYHEASA-N 1 0 102.137 -0.920 50 0 in-vitro ABAARO C[NH2+][C@@H](C)C(=O)N(C)C 20308004 168030931 /nfs/dbraw/zinc/03/09/31/168030931.db2.gz RIUXWVNHMYQLQY-YFKPBYRVSA-N 1 0 130.191 -0.318 50 0 in-vitro ABAARO C[NH2+][C@@H](C)CC(N)=O 41166813 168031145 /nfs/dbraw/zinc/03/11/45/168031145.db2.gz ZCCUVFCTQSVYRF-BYPYZUCNSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO C[NH2+][C@@H](C)C[S@@](C)=O 82755114 168031849 /nfs/dbraw/zinc/03/18/49/168031849.db2.gz BRNTVHZOBSEOEL-XNCJUZBTSA-N 1 0 135.232 -0.027 50 0 in-vitro ABAARO C[NH2+][C@@H](C)CN 34768672 168032069 /nfs/dbraw/zinc/03/20/69/168032069.db2.gz GINJNNGWMNSBIG-BYPYZUCNSA-N 1 0 88.154 -0.447 50 0 in-vitro ABAARO C[NH2+][C@@H](C)CO 19092954 168032737 /nfs/dbraw/zinc/03/27/37/168032737.db2.gz PXWASTUQOKUFKY-BYPYZUCNSA-N 1 0 89.138 -0.413 50 0 in-vitro ABAARO C[NH2+][C@@H](C)CS(C)(=O)=O 52788892 168033210 /nfs/dbraw/zinc/03/32/10/168033210.db2.gz CLOKUBNHFJZPQC-YFKPBYRVSA-N 1 0 151.231 -0.361 50 0 in-vitro ABAARO C[NH2+][C@@H](C)CN1CCOCC1 42322341 168033289 /nfs/dbraw/zinc/03/32/89/168033289.db2.gz XEAWSOIXAAQONX-QMMMGPOBSA-N 1 0 158.245 -0.074 50 0 in-vitro ABAARO C[NH2+][C@@H](C)CCO 19092110 168033300 /nfs/dbraw/zinc/03/33/00/168033300.db2.gz HNNZBZKURNBXOO-YFKPBYRVSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO C[NH2+][C@@H](C)C[S@](C)=O 82755112 168033327 /nfs/dbraw/zinc/03/33/27/168033327.db2.gz BRNTVHZOBSEOEL-YLWLKBPMSA-N 1 0 135.232 -0.027 50 0 in-vitro ABAARO C[NH2+][C@@H](CO)COC(C)C 82900571 168037253 /nfs/dbraw/zinc/03/72/53/168037253.db2.gz BAMPFVOTWZPQCI-ZETCQYMHSA-N 1 0 147.218 -0.008 50 0 ABAARO C[NH2+][C@@H](CO)c1cnn(C)c1 38121337 168037372 /nfs/dbraw/zinc/03/73/72/168037372.db2.gz SIEUJYWXTOUGOP-ZETCQYMHSA-N 1 0 155.201 -0.327 50 0 ABAARO C[NH2+][C@@H](CCC[NH3+])C(=O)[O-] 1717854 168037448 /nfs/dbraw/zinc/03/74/48/168037448.db2.gz OZRWQPFBXDVLAH-YFKPBYRVSA-N 1 0 146.190 -0.602 50 0 ABAARO C[NH2+][C@@H](CCCC[NH3+])C(=O)[O-] 2390914 168037917 /nfs/dbraw/zinc/03/79/17/168037917.db2.gz OLYPWXRMOFUVGH-LURJTMIESA-N 1 0 160.217 -0.212 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCC(=O)NC1=O 39351821 168039593 /nfs/dbraw/zinc/03/95/93/168039593.db2.gz YAWYREAQLDBQKU-SCSAIBSYSA-N 1 0 142.158 -0.989 50 0 ABAARO C[NH2+][C@@H]1CCCCNC1=O 19813922 168040237 /nfs/dbraw/zinc/04/02/37/168040237.db2.gz DWDJOZZRBORZQE-ZCFIWIBFSA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCN(C)C1=O 49647151 168040405 /nfs/dbraw/zinc/04/04/05/168040405.db2.gz SJGKIXYZIBZILH-RXMQYKEDSA-N 1 0 128.175 -0.564 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCN(C)C1 20357609 168040489 /nfs/dbraw/zinc/04/04/89/168040489.db2.gz CZGIEJXGCLWRPY-ZCFIWIBFSA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCCNC1 95192362 168041236 /nfs/dbraw/zinc/04/12/36/168041236.db2.gz LJAXTAOSOVPBQH-ZCFIWIBFSA-N 1 0 114.192 -0.042 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCOC1 20418296 168042376 /nfs/dbraw/zinc/04/23/76/168042376.db2.gz LQVZUXUQGFIYEK-RXMQYKEDSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO CN[C@@H]1CC[NH2+]1 75824140 168042587 /nfs/dbraw/zinc/04/25/87/168042587.db2.gz ZGEDXBQLCIFDFK-BYPYZUCNSA-N 1 0 86.138 -0.475 50 0 ABAARO CN[C@@H]1CC[NH2+]C1 89221204 168042661 /nfs/dbraw/zinc/04/26/61/168042661.db2.gz NGZYRKGJWYJGRS-RXMQYKEDSA-N 1 0 100.165 -0.432 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCN(S(C)(=O)=O)C1 84445016 168042990 /nfs/dbraw/zinc/04/29/90/168042990.db2.gz VTSUBOKMHFKQAN-ZCFIWIBFSA-N 1 0 178.257 -0.760 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCS(=O)(=O)C1 3865728 168043254 /nfs/dbraw/zinc/04/32/54/168043254.db2.gz MGNJNMNVFHVRHJ-RXMQYKEDSA-N 1 0 149.215 -0.607 50 0 in-vitro ABAARO C[NH2+][C@H]1C[C@@H](O)C1 103536244 168043270 /nfs/dbraw/zinc/04/32/70/168043270.db2.gz DRLQGNZKHKBJFA-URHBZAFASA-N 1 0 101.149 -0.271 50 0 ABAARO C[NH2+][C@@H]1COC(=O)C1 38339203 168043597 /nfs/dbraw/zinc/04/35/97/168043597.db2.gz XWYSLGXNXZYUGI-BYPYZUCNSA-N 1 0 115.132 -0.479 50 0 ABAARO C[NH2+][C@@H]1CNC(=O)C1 107114366 168043762 /nfs/dbraw/zinc/04/37/62/168043762.db2.gz IJZQOVRVVPPYQM-BYPYZUCNSA-N 1 0 114.148 -0.906 50 0 ABAARO C[NH2+][C@@H]1CCNC1=O 70559780 168044260 /nfs/dbraw/zinc/04/42/60/168044260.db2.gz NRQJSJSJLHBAGP-SCSAIBSYSA-N 1 0 114.148 -0.906 50 0 in-vitro ABAARO C[NH2+][C@@](C)(CO)COC 53199913 168044590 /nfs/dbraw/zinc/04/45/90/168044590.db2.gz JIOSGYFBQBOXDK-LURJTMIESA-N 1 0 133.191 -0.397 50 0 in-vitro ABAARO CN[C@@](C)(C[NH+](C)C)C(=O)OC 45232315 168044754 /nfs/dbraw/zinc/04/47/54/168044754.db2.gz IIUHBVRIFDMBQV-QMMMGPOBSA-N 1 0 174.244 -0.301 50 0 biogenic ABAARO C[NH2+][C@@]1(C)CCS(=O)(=O)C1 3866151 168045234 /nfs/dbraw/zinc/04/52/34/168045234.db2.gz BCKXDHUGBHITAS-LURJTMIESA-N 1 0 163.242 -0.217 50 0 in-vitro ABAARO C[NH2+][C@@H]1[C@@H]2CN3CC[C@@H](O2)[C@@H]13 20113615 168045265 /nfs/dbraw/zinc/04/52/65/168045265.db2.gz OPMNROCQHKJDAQ-CWKFCGSDSA-N 1 0 154.213 -0.570 50 0 biogenic ABAARO C[NH2+][C@@]1(CC(=O)OC)CCOC1 83615922 168047295 /nfs/dbraw/zinc/04/72/95/168047295.db2.gz YKTMJYAILBSVMP-MRVPVSSYSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO C[NH2+][C@@]1(CO)CCOC1 70993387 168047638 /nfs/dbraw/zinc/04/76/38/168047638.db2.gz IJYWSVFAMSRAOM-ZCFIWIBFSA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO C[NH2+][C@H](C)C(N)=O 20308002 168048849 /nfs/dbraw/zinc/04/88/49/168048849.db2.gz QKNFFJHHPCWXTH-GSVOUGTGSA-N 1 0 102.137 -0.920 50 0 in-vitro ABAARO C[NH2+][C@H](C)C(=O)N(C)C 20308006 168048945 /nfs/dbraw/zinc/04/89/45/168048945.db2.gz RIUXWVNHMYQLQY-RXMQYKEDSA-N 1 0 130.191 -0.318 50 0 in-vitro ABAARO C[NH2+][C@H](C)CC(N)=O 41166815 168049598 /nfs/dbraw/zinc/04/95/98/168049598.db2.gz ZCCUVFCTQSVYRF-SCSAIBSYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO C[NH2+][C@H](C)CCO 19092113 168049627 /nfs/dbraw/zinc/04/96/27/168049627.db2.gz HNNZBZKURNBXOO-RXMQYKEDSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO C[NH2+][C@H](C)CO 19092956 168049998 /nfs/dbraw/zinc/04/99/98/168049998.db2.gz PXWASTUQOKUFKY-SCSAIBSYSA-N 1 0 89.138 -0.413 50 0 in-vitro ABAARO C[NH2+][C@H](C)CN1CCOCC1 42322344 168050041 /nfs/dbraw/zinc/05/00/41/168050041.db2.gz XEAWSOIXAAQONX-MRVPVSSYSA-N 1 0 158.245 -0.074 50 0 in-vitro ABAARO C[NH2+][C@H](C)CS(C)(=O)=O 52788893 168050435 /nfs/dbraw/zinc/05/04/35/168050435.db2.gz CLOKUBNHFJZPQC-RXMQYKEDSA-N 1 0 151.231 -0.361 50 0 in-vitro ABAARO C[NH2+][C@H](C)CN 34768674 168050462 /nfs/dbraw/zinc/05/04/62/168050462.db2.gz GINJNNGWMNSBIG-SCSAIBSYSA-N 1 0 88.154 -0.447 50 0 in-vitro ABAARO C[NH2+][C@H](C)C[S@@](C)=O 82755115 168050526 /nfs/dbraw/zinc/05/05/26/168050526.db2.gz BRNTVHZOBSEOEL-XRGYYRRGSA-N 1 0 135.232 -0.027 50 0 in-vitro ABAARO C[NH2+][C@H](C)C[S@](C)=O 82755113 168050536 /nfs/dbraw/zinc/05/05/36/168050536.db2.gz BRNTVHZOBSEOEL-SVGQVSJJSA-N 1 0 135.232 -0.027 50 0 in-vitro ABAARO C[NH2+][C@H](CO)COC(C)C 82900570 168053407 /nfs/dbraw/zinc/05/34/07/168053407.db2.gz BAMPFVOTWZPQCI-SSDOTTSWSA-N 1 0 147.218 -0.008 50 0 ABAARO C[NH2+][C@H](CO)c1cnn(C)c1 38121338 168053558 /nfs/dbraw/zinc/05/35/58/168053558.db2.gz SIEUJYWXTOUGOP-SSDOTTSWSA-N 1 0 155.201 -0.327 50 0 ABAARO C[NH2+][C@H]1CCCCNC1=O 19813924 168055867 /nfs/dbraw/zinc/05/58/67/168055867.db2.gz DWDJOZZRBORZQE-LURJTMIESA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO C[NH2+][C@H]1CCC(=O)NC1=O 39351822 168056127 /nfs/dbraw/zinc/05/61/27/168056127.db2.gz YAWYREAQLDBQKU-BYPYZUCNSA-N 1 0 142.158 -0.989 50 0 ABAARO C[NH2+][C@H]1CCCNC1 95192363 168056502 /nfs/dbraw/zinc/05/65/02/168056502.db2.gz LJAXTAOSOVPBQH-LURJTMIESA-N 1 0 114.192 -0.042 50 0 in-vitro ABAARO C[NH2+][C@H]1CCCNC1=O 50396497 168056825 /nfs/dbraw/zinc/05/68/25/168056825.db2.gz FLZGFOMTBMUXGD-YFKPBYRVSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO C[NH2+][C@H]1CCN(C)C1=O 49647152 168057666 /nfs/dbraw/zinc/05/76/66/168057666.db2.gz SJGKIXYZIBZILH-YFKPBYRVSA-N 1 0 128.175 -0.564 50 0 in-vitro ABAARO C[NH2+][C@H]1CCN(C)C1 20357611 168058304 /nfs/dbraw/zinc/05/83/04/168058304.db2.gz CZGIEJXGCLWRPY-LURJTMIESA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO C[NH2+][C@H]1CCOC1 20418299 168058668 /nfs/dbraw/zinc/05/86/68/168058668.db2.gz LQVZUXUQGFIYEK-YFKPBYRVSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO C[NH2+][C@H]1CCS(=O)(=O)C1 3865729 168059013 /nfs/dbraw/zinc/05/90/13/168059013.db2.gz MGNJNMNVFHVRHJ-YFKPBYRVSA-N 1 0 149.215 -0.607 50 0 in-vitro ABAARO C[NH2+][C@H]1COC(=O)C1 38339205 168059094 /nfs/dbraw/zinc/05/90/94/168059094.db2.gz XWYSLGXNXZYUGI-SCSAIBSYSA-N 1 0 115.132 -0.479 50 0 ABAARO CN[C@H]1C[NH2+]C[C@@H]1OC 33791774 168059106 /nfs/dbraw/zinc/05/91/06/168059106.db2.gz FHCMZTOUVZUHAP-WDSKDSINSA-N 1 0 130.191 -0.807 50 0 ABAARO CN[C@H]1CC[NH2+]1 75824141 168059196 /nfs/dbraw/zinc/05/91/96/168059196.db2.gz ZGEDXBQLCIFDFK-SCSAIBSYSA-N 1 0 86.138 -0.475 50 0 ABAARO C[NH2+][C@H]1C[C@H](O)C1 102145631 168059245 /nfs/dbraw/zinc/05/92/45/168059245.db2.gz DRLQGNZKHKBJFA-SYDPRGILSA-N 1 0 101.149 -0.271 50 0 ABAARO C[NH2+][C@H]1CNC(=O)C1 107114365 168059612 /nfs/dbraw/zinc/05/96/12/168059612.db2.gz IJZQOVRVVPPYQM-SCSAIBSYSA-N 1 0 114.148 -0.906 50 0 ABAARO C[NH2+][C@H]1CCN(S(C)(=O)=O)C1 84445018 168060063 /nfs/dbraw/zinc/06/00/63/168060063.db2.gz VTSUBOKMHFKQAN-LURJTMIESA-N 1 0 178.257 -0.760 50 0 in-vitro ABAARO CN[C@H]1CC[NH2+]C1 21981480 168060137 /nfs/dbraw/zinc/06/01/37/168060137.db2.gz NGZYRKGJWYJGRS-YFKPBYRVSA-N 1 0 100.165 -0.432 50 0 in-vitro ABAARO C[NH2+][C@H]1CCNC1=O 34559986 168060292 /nfs/dbraw/zinc/06/02/92/168060292.db2.gz NRQJSJSJLHBAGP-BYPYZUCNSA-N 1 0 114.148 -0.906 50 0 in-vitro ABAARO C[NH2+][C@]1(C)CCS(=O)(=O)C1 3165621 168060680 /nfs/dbraw/zinc/06/06/80/168060680.db2.gz BCKXDHUGBHITAS-ZCFIWIBFSA-N 1 0 163.242 -0.217 50 0 in-vitro ABAARO C[NH2+][C@](C)(CO)COC 53199912 168061214 /nfs/dbraw/zinc/06/12/14/168061214.db2.gz JIOSGYFBQBOXDK-ZCFIWIBFSA-N 1 0 133.191 -0.397 50 0 in-vitro ABAARO CN[C@](C)(C[NH+](C)C)C(=O)OC 45232313 168061809 /nfs/dbraw/zinc/06/18/09/168061809.db2.gz IIUHBVRIFDMBQV-MRVPVSSYSA-N 1 0 174.244 -0.301 50 0 biogenic ABAARO C[NH2+][C@]1(CC(=O)OC)CCOC1 83615920 168061900 /nfs/dbraw/zinc/06/19/00/168061900.db2.gz YKTMJYAILBSVMP-QMMMGPOBSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO C[NH2+][C@]1(CO)CCOC1 70993386 168062315 /nfs/dbraw/zinc/06/23/15/168062315.db2.gz IJYWSVFAMSRAOM-LURJTMIESA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO CNc1nc(NC)[nH+]c(NC)n1 1688106 168071638 /nfs/dbraw/zinc/07/16/38/168071638.db2.gz LGEXGKUJMFHVSY-UHFFFAOYSA-N 1 0 168.204 -0.003 50 0 ABAARO CNc1nc(NN)[nH+]cc1F 6639728 168072887 /nfs/dbraw/zinc/07/28/87/168072887.db2.gz VKLWQJQHPHTAPR-UHFFFAOYSA-N 1 0 157.152 -0.057 50 0 ABAARO COC(N)=[NH2+] 4682890 168077026 /nfs/dbraw/zinc/07/70/26/168077026.db2.gz RMAHPRNLQIRHIJ-UHFFFAOYSA-N 1 0 74.083 -0.474 50 0 in-vitro ABAARO COC(=O)/C=C/C[NH3+] 34235393 168078833 /nfs/dbraw/zinc/07/88/33/168078833.db2.gz GLFAZZQWYRINJN-NSCUHMNNSA-N 1 0 115.132 -0.326 50 0 ABAARO COC(=O)C(C)(C)[NH3+] 55463682 168079854 /nfs/dbraw/zinc/07/98/54/168079854.db2.gz HMZHEECHJWHZJX-UHFFFAOYSA-N 1 0 117.148 -0.103 50 0 in-vitro ABAARO COC(=O)C1([NH3+])CCOCC1 95202021 168081418 /nfs/dbraw/zinc/08/14/18/168081418.db2.gz AZFBPYNPITWILD-UHFFFAOYSA-N 1 0 159.185 -0.333 50 0 in-vitro ABAARO COC(=O)C1(C[NH3+])CCOCC1 12650248 168081530 /nfs/dbraw/zinc/08/15/30/168081530.db2.gz VJTUCQHBOFWNQT-UHFFFAOYSA-N 1 0 173.212 -0.085 50 0 ABAARO COC(=O)C1(O)CC[NH+](C)CC1 43220726 168081621 /nfs/dbraw/zinc/08/16/21/168081621.db2.gz TWKGNGYMVZKLCJ-UHFFFAOYSA-N 1 0 173.212 -0.384 50 0 in-vitro ABAARO COC(=O)C1(N)CC[NH2+]CC1 39058007 168081784 /nfs/dbraw/zinc/08/17/84/168081784.db2.gz JAEORFRKLBYOOJ-UHFFFAOYSA-N 1 0 158.201 -0.760 50 0 biogenic,in-vitro ABAARO COC(=O)C1(N)CC[NH+](C)CC1 37459711 168081913 /nfs/dbraw/zinc/08/19/13/168081913.db2.gz HXFIAESZRPPCQF-UHFFFAOYSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO COC(=O)C1(C)C[NH2+]C1 95743178 168082332 /nfs/dbraw/zinc/08/23/32/168082332.db2.gz FNWKNOBPYWRMPL-UHFFFAOYSA-N 1 0 129.159 -0.231 50 0 in-vitro ABAARO COC(=O)C1(O)CC[NH2+]CC1 39088149 168082528 /nfs/dbraw/zinc/08/25/28/168082528.db2.gz AFJIZTKWUYPYNE-UHFFFAOYSA-N 1 0 159.185 -0.726 50 0 in-vitro ABAARO COC(=O)C1(C[NH3+])CC1 14007531 168082755 /nfs/dbraw/zinc/08/27/55/168082755.db2.gz JQIHWQKTYOKPMO-UHFFFAOYSA-N 1 0 129.159 -0.102 50 0 in-vitro ABAARO COC(=O)C1C[NH2+]C1 21297168 168082971 /nfs/dbraw/zinc/08/29/71/168082971.db2.gz WGEYNHXHVVYOSK-UHFFFAOYSA-N 1 0 115.132 -0.621 50 0 in-vitro ABAARO COC(=O)C1CCN(CC[NH3+])CC1 70131181 168083333 /nfs/dbraw/zinc/08/33/33/168083333.db2.gz JZIKGAAARRDXBA-UHFFFAOYSA-N 1 0 186.255 -0.170 50 0 ABAARO COC(=O)C1CC[NH+](CCO)CC1 35649644 168083481 /nfs/dbraw/zinc/08/34/81/168083481.db2.gz LBMXGNXYBMWVRQ-UHFFFAOYSA-N 1 0 187.239 -0.136 50 0 in-vitro ABAARO COC(=O)C1C[C@H]2COC[C@@H](C1)[NH2+]2 95627689 168084077 /nfs/dbraw/zinc/08/40/77/168084077.db2.gz VMCYUBHBCOMWSN-IEESLHIDSA-N 1 0 185.223 -0.074 50 0 in-vitro ABAARO COC(=O)C1CC([NH3+])C1 32628938 168084275 /nfs/dbraw/zinc/08/42/75/168084275.db2.gz XWBSFYWZNUKOEY-UHFFFAOYSA-N 1 0 129.159 -0.103 50 0 ABAARO COC(=O)CC1C[NH2+]C1 72193739 168084857 /nfs/dbraw/zinc/08/48/57/168084857.db2.gz UMGZZVORZXUVMQ-UHFFFAOYSA-N 1 0 129.159 -0.231 50 0 in-vitro ABAARO COC(=O)CCC(=O)C[NH3+] 1909090 168085249 /nfs/dbraw/zinc/08/52/49/168085249.db2.gz YUUAYBAIHCDHHD-UHFFFAOYSA-N 1 0 145.158 -0.533 50 0 world ABAARO COC(=O)CCC[NH3+] 2019854 168085263 /nfs/dbraw/zinc/08/52/63/168085263.db2.gz KVQGGLZHHFGHPU-UHFFFAOYSA-N 1 0 117.148 -0.102 50 0 in-vitro ABAARO COC(=O)CCCNC(N)=[NH2+] 3200631 168085502 /nfs/dbraw/zinc/08/55/02/168085502.db2.gz ITPJUJKUKRFQHQ-UHFFFAOYSA-N 1 0 159.189 -0.577 50 0 ABAARO COC(=O)CC([NH3+])CC(=O)OC 1702536 168085557 /nfs/dbraw/zinc/08/55/57/168085557.db2.gz PXJFLUYRGQUUIN-UHFFFAOYSA-N 1 0 175.184 -0.560 50 0 in-vitro ABAARO COC(=O)CC1([NH3+])CSC1 107400708 168085870 /nfs/dbraw/zinc/08/58/70/168085870.db2.gz CFRQZFMBWGDZTG-UHFFFAOYSA-N 1 0 161.226 -0.006 50 0 ABAARO COC(=O)CCN1CC[NH2+]CC1 20216426 168086418 /nfs/dbraw/zinc/08/64/18/168086418.db2.gz BVNFBHOJDPAZAX-UHFFFAOYSA-N 1 0 172.228 -0.545 50 0 ABAARO COC(=O)CCN1CCC[C@H]([NH3+])C1 41029950 168086591 /nfs/dbraw/zinc/08/65/91/168086591.db2.gz DOXBDLXTSSAEMX-QMMMGPOBSA-N 1 0 186.255 -0.027 50 0 ABAARO COC(=O)CCN1CC[C@@H]([NH3+])C1=O 70061501 168086642 /nfs/dbraw/zinc/08/66/42/168086642.db2.gz BMYPCLAGSPMBEJ-ZCFIWIBFSA-N 1 0 186.211 -0.891 50 0 in-vitro ABAARO COC(=O)CCN1CCC[C@@H]([NH3+])C1 41029951 168086669 /nfs/dbraw/zinc/08/66/69/168086669.db2.gz DOXBDLXTSSAEMX-MRVPVSSYSA-N 1 0 186.255 -0.027 50 0 ABAARO COC(=O)CCN1CC[NH2+]C[C@H]1C 54374335 168086677 /nfs/dbraw/zinc/08/66/77/168086677.db2.gz VBKLKGKWOYWNNY-MRVPVSSYSA-N 1 0 186.255 -0.157 50 0 in-vitro ABAARO COC(=O)CCN1CC[NH2+]C[C@@H]1C 54374337 168086684 /nfs/dbraw/zinc/08/66/84/168086684.db2.gz VBKLKGKWOYWNNY-QMMMGPOBSA-N 1 0 186.255 -0.157 50 0 in-vitro ABAARO COC(=O)CCNC(=O)CC[NH3+] 40859684 168086686 /nfs/dbraw/zinc/08/66/86/168086686.db2.gz BDXGRUMHXGIWPQ-UHFFFAOYSA-N 1 0 174.200 -0.986 50 0 ABAARO COC(=O)CC[NH2+]CCC(=O)OC 1577255 168086820 /nfs/dbraw/zinc/08/68/20/168086820.db2.gz PJBQUGMIXPCWOA-UHFFFAOYSA-N 1 0 189.211 -0.298 50 0 in-vitro ABAARO COC(=O)CCN1CC[NH2+][C@H](C)C1 83814551 168086895 /nfs/dbraw/zinc/08/68/95/168086895.db2.gz OXAZYWKNAZSLMW-MRVPVSSYSA-N 1 0 186.255 -0.157 50 0 ABAARO COC(=O)CCN1CC[NH2+][C@@H](C)C1 83814552 168087016 /nfs/dbraw/zinc/08/70/16/168087016.db2.gz OXAZYWKNAZSLMW-QMMMGPOBSA-N 1 0 186.255 -0.157 50 0 ABAARO COC(=O)CC[NH2+]CCCO 19737003 168087071 /nfs/dbraw/zinc/08/70/71/168087071.db2.gz WEQOWUJRHBLTHI-UHFFFAOYSA-N 1 0 161.201 -0.479 50 0 in-vitro ABAARO COC(=O)CC[NH3+] 1758783 168087250 /nfs/dbraw/zinc/08/72/50/168087250.db2.gz UZCXPYDBYUEZCV-UHFFFAOYSA-N 1 0 103.121 -0.492 50 0 in-vitro ABAARO COC(=O)CCN1CC[NH+](C)CC1 23361553 168087275 /nfs/dbraw/zinc/08/72/75/168087275.db2.gz GAPYHLNXLZTGEH-UHFFFAOYSA-N 1 0 186.255 -0.203 50 0 ABAARO COC(=O)CCN1CC[C@H]([NH3+])C1=O 70061500 168087312 /nfs/dbraw/zinc/08/73/12/168087312.db2.gz BMYPCLAGSPMBEJ-LURJTMIESA-N 1 0 186.211 -0.891 50 0 in-vitro ABAARO COC(=O)CCNC(=O)[C@@H](C)[NH3+] 40859698 168087386 /nfs/dbraw/zinc/08/73/86/168087386.db2.gz IFPGVGLUPOVMQV-RXMQYKEDSA-N 1 0 174.200 -0.987 50 0 ABAARO COC(=O)CCNC(N)=[NH2+] 52019226 168087483 /nfs/dbraw/zinc/08/74/83/168087483.db2.gz DCIFALCRBIFSEF-UHFFFAOYSA-N 1 0 145.162 -0.967 50 0 ABAARO COC(=O)CC[NH2+]CC(OC)OC 82534455 168087563 /nfs/dbraw/zinc/08/75/63/168087563.db2.gz MFZWWLGJQHPEIA-UHFFFAOYSA-N 1 0 191.227 -0.242 50 0 in-vitro ABAARO COC(=O)CCNC(=O)[C@H](C)[NH3+] 36467292 168087725 /nfs/dbraw/zinc/08/77/25/168087725.db2.gz IFPGVGLUPOVMQV-YFKPBYRVSA-N 1 0 174.200 -0.987 50 0 ABAARO COC(=O)CCO[C@H]1CC[NH2+]C1 42783063 168087808 /nfs/dbraw/zinc/08/78/08/168087808.db2.gz ILOMLUMPPMCOMS-ZETCQYMHSA-N 1 0 173.212 -0.072 50 0 ABAARO COC(=O)CCO[C@@H]1CC[NH2+]C1 42783062 168087814 /nfs/dbraw/zinc/08/78/14/168087814.db2.gz ILOMLUMPPMCOMS-SSDOTTSWSA-N 1 0 173.212 -0.072 50 0 ABAARO COC(=O)CN1CCC[NH2+]CC1 22921725 168090717 /nfs/dbraw/zinc/09/07/17/168090717.db2.gz ALRNDADTPZFPJX-UHFFFAOYSA-N 1 0 172.228 -0.545 50 0 in-vitro ABAARO COC(=O)CN1CCC([NH3+])CC1 20220518 168090945 /nfs/dbraw/zinc/09/09/45/168090945.db2.gz KCPROYBAZSZKEX-UHFFFAOYSA-N 1 0 172.228 -0.418 50 0 ABAARO COC(=O)CN1CCC[C@H](C[NH3+])C1 44531227 168090951 /nfs/dbraw/zinc/09/09/51/168090951.db2.gz GOESCBQFPCYBHD-MRVPVSSYSA-N 1 0 186.255 -0.170 50 0 in-vitro ABAARO COC(=O)CN1CCC[C@@H]([NH3+])C1 41029891 168090967 /nfs/dbraw/zinc/09/09/67/168090967.db2.gz IJVQPFMVKPOOGL-SSDOTTSWSA-N 1 0 172.228 -0.418 50 0 ABAARO COC(=O)CN1CCC[C@@H](C[NH3+])C1 44531229 168091210 /nfs/dbraw/zinc/09/12/10/168091210.db2.gz GOESCBQFPCYBHD-QMMMGPOBSA-N 1 0 186.255 -0.170 50 0 in-vitro ABAARO COC(=O)CNC(=O)[C@H]1CCC[NH2+]1 39439600 168091549 /nfs/dbraw/zinc/09/15/49/168091549.db2.gz QDBAGUYLJBESHO-ZCFIWIBFSA-N 1 0 186.211 -0.972 50 0 biogenic ABAARO COC(=O)CNC(=O)[C@@H]1CCC[NH2+]1 11754484 168091616 /nfs/dbraw/zinc/09/16/16/168091616.db2.gz QDBAGUYLJBESHO-LURJTMIESA-N 1 0 186.211 -0.972 50 0 biogenic ABAARO COC(=O)CNCC[NH+](C)C 20070196 168091659 /nfs/dbraw/zinc/09/16/59/168091659.db2.gz KSYNQGOAGVDAPW-UHFFFAOYSA-N 1 0 160.217 -0.689 50 0 in-vitro ABAARO COC(=O)CN1CC[NH2+]CC1 20080874 168091781 /nfs/dbraw/zinc/09/17/81/168091781.db2.gz UHHVABRWHRKEPJ-UHFFFAOYSA-N 1 0 158.201 -0.935 50 0 biogenic,in-vitro ABAARO COC(=O)CN1CCC[C@H]([NH3+])C1 41029890 168091829 /nfs/dbraw/zinc/09/18/29/168091829.db2.gz IJVQPFMVKPOOGL-ZETCQYMHSA-N 1 0 172.228 -0.418 50 0 ABAARO COC(=O)CSC1C[NH2+]C1 54931800 168093373 /nfs/dbraw/zinc/09/33/73/168093373.db2.gz DVTVFOCAGBNHMF-UHFFFAOYSA-N 1 0 161.226 -0.136 50 0 ABAARO COC(=O)COC1CC[NH2+]CC1 34537800 168093780 /nfs/dbraw/zinc/09/37/80/168093780.db2.gz OATHKCABRBMPLL-UHFFFAOYSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO COC(=O)CO[C@@H]1CC[NH2+]C1 26898464 168093969 /nfs/dbraw/zinc/09/39/69/168093969.db2.gz CNRMSXVAIYXYCE-ZCFIWIBFSA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COC(=O)COCC[NH3+] 86433936 168094152 /nfs/dbraw/zinc/09/41/52/168094152.db2.gz FPGYGKBOJWKWCE-UHFFFAOYSA-N 1 0 133.147 -0.865 50 0 in-vitro ABAARO COC(=O)CSCC[NH3+] 5997049 168094175 /nfs/dbraw/zinc/09/41/75/168094175.db2.gz UNGMNTDBZIVEIK-UHFFFAOYSA-N 1 0 149.215 -0.149 50 0 in-vitro ABAARO COC(=O)C[C@@H]1C[NH2+]CCN1 19850715 168094441 /nfs/dbraw/zinc/09/44/41/168094441.db2.gz LFEGEWHLBLLABZ-ZCFIWIBFSA-N 1 0 158.201 -0.889 50 0 ABAARO COC(=O)C[C@@H]1CSC(=[NH2+])N1 34100769 168094533 /nfs/dbraw/zinc/09/45/33/168094533.db2.gz NCZBJXRNJWSONM-SCSAIBSYSA-N 1 0 174.225 -0.020 50 0 in-vitro ABAARO COC(=O)C[C@@H](C)[NH3+] 7989018 168094713 /nfs/dbraw/zinc/09/47/13/168094713.db2.gz SJQZRROQIBFBPS-SCSAIBSYSA-N 1 0 117.148 -0.103 50 0 in-vitro ABAARO COC(=O)C[C@H](C)[NH3+] 7989017 168095038 /nfs/dbraw/zinc/09/50/38/168095038.db2.gz SJQZRROQIBFBPS-BYPYZUCNSA-N 1 0 117.148 -0.103 50 0 in-vitro ABAARO COC(=O)C[C@@H](C[NH3+])OC 98096559 168095122 /nfs/dbraw/zinc/09/51/22/168095122.db2.gz VQMCIOCVNDYQIJ-YFKPBYRVSA-N 1 0 147.174 -0.477 50 0 ABAARO COC(=O)C[C@@H]1C[NH2+]CCO1 40448030 168095467 /nfs/dbraw/zinc/09/54/67/168095467.db2.gz PVCYXJXAUBLSJG-ZCFIWIBFSA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COC(=O)C[C@@]1([NH3+])CCOC1 85976349 168095815 /nfs/dbraw/zinc/09/58/15/168095815.db2.gz RQWZXXXRCWUBOV-ZETCQYMHSA-N 1 0 159.185 -0.333 50 0 in-vitro ABAARO COC(=O)C[C@@H](C)N1CC[NH2+]CC1 35739983 168095819 /nfs/dbraw/zinc/09/58/19/168095819.db2.gz YIWAVXHDSUZMQQ-MRVPVSSYSA-N 1 0 186.255 -0.157 50 0 in-vitro ABAARO COC(=O)C[C@@H]1COCC[NH2+]1 12650660 168095915 /nfs/dbraw/zinc/09/59/15/168095915.db2.gz SUCYHGXECUURID-ZCFIWIBFSA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COC(=O)C[C@]1([NH3+])CCOC1 85976346 168096412 /nfs/dbraw/zinc/09/64/12/168096412.db2.gz RQWZXXXRCWUBOV-SSDOTTSWSA-N 1 0 159.185 -0.333 50 0 in-vitro ABAARO COC(=O)C[C@H]1C[NH2+]CCN1 19850718 168096495 /nfs/dbraw/zinc/09/64/95/168096495.db2.gz LFEGEWHLBLLABZ-LURJTMIESA-N 1 0 158.201 -0.889 50 0 ABAARO COC(=O)C[C@H](C[NH3+])OC 98096560 168096650 /nfs/dbraw/zinc/09/66/50/168096650.db2.gz VQMCIOCVNDYQIJ-RXMQYKEDSA-N 1 0 147.174 -0.477 50 0 ABAARO COC(=O)C[C@H]1CSC(=[NH2+])N1 34100770 168096733 /nfs/dbraw/zinc/09/67/33/168096733.db2.gz NCZBJXRNJWSONM-BYPYZUCNSA-N 1 0 174.225 -0.020 50 0 in-vitro ABAARO COC(=O)C[C@H]1COCC[NH2+]1 2527102 168097019 /nfs/dbraw/zinc/09/70/19/168097019.db2.gz SUCYHGXECUURID-LURJTMIESA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COC(=O)C[C@H]1C[NH2+]CCO1 2527105 168097406 /nfs/dbraw/zinc/09/74/06/168097406.db2.gz PVCYXJXAUBLSJG-LURJTMIESA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COC(=O)C[C@H](C)N1CC[NH2+]CC1 35739981 168097414 /nfs/dbraw/zinc/09/74/14/168097414.db2.gz YIWAVXHDSUZMQQ-QMMMGPOBSA-N 1 0 186.255 -0.157 50 0 in-vitro ABAARO COC(=O)Cn1ccnc1C[NH3+] 51004261 168098343 /nfs/dbraw/zinc/09/83/43/168098343.db2.gz YXCRJPCKVRAANQ-UHFFFAOYSA-N 1 0 169.184 -0.485 50 0 in-vitro ABAARO COC(=O)N(C)CC[NH3+] 41055385 168098568 /nfs/dbraw/zinc/09/85/68/168098568.db2.gz UKBBYDKNMUGVKA-UHFFFAOYSA-N 1 0 132.163 -0.357 50 0 ABAARO COC(=O)N1CC[C@H]([NH3+])C1 39079293 168100226 /nfs/dbraw/zinc/10/02/26/168100226.db2.gz SSYCZLYRZHEWQM-YFKPBYRVSA-N 1 0 144.174 -0.214 50 0 in-vitro ABAARO COC(=O)N1CC(C)([NH3+])C1 84353598 168100551 /nfs/dbraw/zinc/10/05/51/168100551.db2.gz NCARJCUNQIWLJR-UHFFFAOYSA-N 1 0 144.174 -0.214 50 0 ABAARO COC(=O)N1CC[NH2+]CC1 1589823 168100638 /nfs/dbraw/zinc/10/06/38/168100638.db2.gz ZPJZSEHCMJYUPI-UHFFFAOYSA-N 1 0 144.174 -0.342 50 0 in-vitro ABAARO COC(=O)N1CCN(CC[NH3+])CC1 37039300 168100756 /nfs/dbraw/zinc/10/07/56/168100756.db2.gz LUIQBQARTNREOU-UHFFFAOYSA-N 1 0 187.243 -0.671 50 0 ABAARO COC(=O)N1CC[C@@H]([NH3+])C1 39079342 168101139 /nfs/dbraw/zinc/10/11/39/168101139.db2.gz SSYCZLYRZHEWQM-RXMQYKEDSA-N 1 0 144.174 -0.214 50 0 in-vitro ABAARO COC(=O)N1CC([NH3+])C1 82163958 168101153 /nfs/dbraw/zinc/10/11/53/168101153.db2.gz XEXOFGFFYFCFLM-UHFFFAOYSA-N 1 0 130.147 -0.604 50 0 in-vitro ABAARO COC(=O)N[C@@H]1CC[NH2+]C1 36288015 168101487 /nfs/dbraw/zinc/10/14/87/168101487.db2.gz FMPLMLGQGLTMRJ-RXMQYKEDSA-N 1 0 144.174 -0.296 50 0 in-vitro ABAARO COC(=O)NCCC[NH3+] 51355070 168101891 /nfs/dbraw/zinc/10/18/91/168101891.db2.gz GDYWGBIREFAREI-UHFFFAOYSA-N 1 0 132.163 -0.309 50 0 ABAARO COC(=O)NCC[NH3+] 37895115 168102603 /nfs/dbraw/zinc/10/26/03/168102603.db2.gz ZLPCBYPQDSLNMY-UHFFFAOYSA-N 1 0 118.136 -0.699 50 0 ABAARO COC(=O)[C@@H](C)C[NH3+] 35757368 168104426 /nfs/dbraw/zinc/10/44/26/168104426.db2.gz BXGDNKQFNQZCLG-BYPYZUCNSA-N 1 0 117.148 -0.246 50 0 in-vitro ABAARO COC(=O)N[C@H]1CC[NH2+]C1 36288016 168104436 /nfs/dbraw/zinc/10/44/36/168104436.db2.gz FMPLMLGQGLTMRJ-YFKPBYRVSA-N 1 0 144.174 -0.296 50 0 in-vitro ABAARO COC(=O)[C@@H](C)NC(=O)[C@H](C)[NH3+] 34199465 168104915 /nfs/dbraw/zinc/10/49/15/168104915.db2.gz LNLRCQQTGATDQI-CRCLSJGQSA-N 1 0 174.200 -0.989 50 0 ABAARO COC(=O)[C@@H](C)NC(=O)[C@@H](C)[NH3+] 2530785 168105456 /nfs/dbraw/zinc/10/54/56/168105456.db2.gz LNLRCQQTGATDQI-RFZPGFLSSA-N 1 0 174.200 -0.989 50 0 ABAARO COC(=O)[C@@H](N)C[NH+](C)C 39079546 168107016 /nfs/dbraw/zinc/10/70/16/168107016.db2.gz PYNXDJSBDJANAG-YFKPBYRVSA-N 1 0 146.190 -0.952 50 0 in-vitro ABAARO COC(=O)[C@@H](C[NH3+])N1CCCCC1 77273185 168107043 /nfs/dbraw/zinc/10/70/43/168107043.db2.gz OYBRDESPSSXIEF-MRVPVSSYSA-N 1 0 186.255 -0.027 50 0 biogenic ABAARO COC(=O)[C@@H]([NH3+])C1CC1 95618945 168107280 /nfs/dbraw/zinc/10/72/80/168107280.db2.gz NZIFONPEUDXXJV-YFKPBYRVSA-N 1 0 129.159 -0.103 50 0 in-vitro ABAARO COC(=O)[C@@H](N)C[NH+]1CCCCC1 45378138 168107353 /nfs/dbraw/zinc/10/73/53/168107353.db2.gz BZBYKPDYYXSBIQ-QMMMGPOBSA-N 1 0 186.255 -0.027 50 0 ABAARO COC(=O)[C@@H](F)C[NH3+] 104599735 168107444 /nfs/dbraw/zinc/10/74/44/168107444.db2.gz WOVBJOLECSYCJY-VKHMYHEASA-N 1 0 121.111 -0.544 50 0 in-vitro ABAARO COC(=O)[C@@H](N)CCC[NH3+] 2556637 168107608 /nfs/dbraw/zinc/10/76/08/168107608.db2.gz AXAVQPASFYJDEM-YFKPBYRVSA-N 1 0 146.190 -0.774 50 0 in-vitro ABAARO COC(=O)[C@@H]([NH3+])C1CCOCC1 35629870 168107879 /nfs/dbraw/zinc/10/78/79/168107879.db2.gz GLXVKVOENRRZDF-ZETCQYMHSA-N 1 0 173.212 -0.087 50 0 in-vitro ABAARO COC(=O)[C@@H](N)C[NH+]1CCCC1 45375100 168108132 /nfs/dbraw/zinc/10/81/32/168108132.db2.gz TYEIIFHLGKUOSP-ZETCQYMHSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO COC(=O)[C@@H](C[NH3+])Cc1cnn(C)c1 20579546 168108230 /nfs/dbraw/zinc/10/82/30/168108230.db2.gz DWQKQAMJZYZXJZ-MRVPVSSYSA-N 1 0 197.238 -0.290 50 0 in-vitro ABAARO COC(=O)[C@@H](N)CCCC[NH3+] 1730675 168108267 /nfs/dbraw/zinc/10/82/67/168108267.db2.gz KPNBUPJZFJCCIQ-LURJTMIESA-N 1 0 160.217 -0.384 50 0 in-vitro ABAARO COC(=O)[C@@H](O)[C@H]1CCC[NH2+]C1 57219223 168108808 /nfs/dbraw/zinc/10/88/08/168108808.db2.gz ROZUSGNJRFQEAW-BQBZGAKWSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO COC(=O)[C@@H](O)C1CC[NH2+]CC1 57219215 168109414 /nfs/dbraw/zinc/10/94/14/168109414.db2.gz WPXBGWQJHVMQQG-ZETCQYMHSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO COC(=O)[C@@H](O)[C@@H]1CCC[NH2+]C1 57219220 168109445 /nfs/dbraw/zinc/10/94/45/168109445.db2.gz ROZUSGNJRFQEAW-RQJHMYQMSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO COC(=O)[C@@H](NC(=O)C[NH3+])C(C)C 5963149 168109706 /nfs/dbraw/zinc/10/97/06/168109706.db2.gz PIYGLVXTSVUKQN-ZETCQYMHSA-N 1 0 188.227 -0.741 50 0 ABAARO COC(=O)[C@@H]1CCC(N)=[NH+]C1 4631241 168110722 /nfs/dbraw/zinc/11/07/22/168110722.db2.gz NDYOGNUJWRYXIH-RXMQYKEDSA-N 1 0 156.185 -0.073 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]C[C@H]1C(=O)OC 34085385 168111124 /nfs/dbraw/zinc/11/11/24/168111124.db2.gz DEONENFBMPLKOR-PHDIDXHHSA-N 1 0 187.195 -0.832 50 0 ABAARO COC(=O)[C@@H]1C[NH2+][C@@H]1C 238341779 168111231 /nfs/dbraw/zinc/11/12/31/168111231.db2.gz DGZOSYINTXQHTD-RFZPGFLSSA-N 1 0 129.159 -0.233 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]CCN1C 21984058 168111375 /nfs/dbraw/zinc/11/13/75/168111375.db2.gz XJZSEVGWLANZJK-LURJTMIESA-N 1 0 158.201 -0.937 50 0 ABAARO COC(=O)[C@@H]1C[C@H]([NH3+])CS1 82405019 168111471 /nfs/dbraw/zinc/11/14/71/168111471.db2.gz YVWUCJPPXTUFKU-WHFBIAKZSA-N 1 0 161.226 -0.008 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]CCN(C)C1 299805374 168111473 /nfs/dbraw/zinc/11/14/73/168111473.db2.gz KYOKOQXQXBOPEG-SSDOTTSWSA-N 1 0 172.228 -0.689 50 0 ABAARO COC(=O)[C@@H]1C[N@H+](C)CC[C@H]1O 33645206 168111546 /nfs/dbraw/zinc/11/15/46/168111546.db2.gz NNCYQJJMEIPJOH-RNFRBKRXSA-N 1 0 173.212 -0.528 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]C[C@H](OC)C1 83963586 168111588 /nfs/dbraw/zinc/11/15/88/168111588.db2.gz BPBNOXOFPXLREH-NKWVEPMBSA-N 1 0 173.212 -0.216 50 0 ABAARO COC(=O)[C@@H]1C[C@@H]([NH3+])CN1C 22026870 168111638 /nfs/dbraw/zinc/11/16/38/168111638.db2.gz WWDRZXVUQYMTLY-RITPCOANSA-N 1 0 158.201 -0.809 50 0 in-vitro ABAARO COC(=O)[C@@H]1C[NH2+]C[C@@H]1C(=O)OC 34085382 168111722 /nfs/dbraw/zinc/11/17/22/168111722.db2.gz DEONENFBMPLKOR-OLQVQODUSA-N 1 0 187.195 -0.832 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]CC[C@H]1O 38532506 168111760 /nfs/dbraw/zinc/11/17/60/168111760.db2.gz KQOGWNKGUKQZHP-PHDIDXHHSA-N 1 0 159.185 -0.870 50 0 in-vitro ABAARO COC(=O)[C@@H]1C[C@H]([NH3+])CN1C 49584866 168111912 /nfs/dbraw/zinc/11/19/12/168111912.db2.gz WWDRZXVUQYMTLY-WDSKDSINSA-N 1 0 158.201 -0.809 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]CCCO1 42684282 168111922 /nfs/dbraw/zinc/11/19/22/168111922.db2.gz NXIGDQYWERITIA-LURJTMIESA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COC(=O)C1=C(O)CC[NH2+]C1 155325 168111965 /nfs/dbraw/zinc/11/19/65/168111965.db2.gz XBNGBGYWMXBQRX-RXMQYKEDSA-N 1 0 157.169 -0.662 50 0 in-vitro ABAARO COC(=O)[C@@H]1C[NH2+]C[C@H](O)C1 40845039 168111972 /nfs/dbraw/zinc/11/19/72/168111972.db2.gz ZAUFCVXOKIPCKG-NTSWFWBYSA-N 1 0 159.185 -0.870 50 0 ABAARO COC(=O)[C@@H]1C[NH2+][C@H]1C 238341869 168111981 /nfs/dbraw/zinc/11/19/81/168111981.db2.gz DGZOSYINTXQHTD-CRCLSJGQSA-N 1 0 129.159 -0.233 50 0 ABAARO COC(=O)[C@H]1C[C@@H]([NH3+])C1 100077544 168112154 /nfs/dbraw/zinc/11/21/54/168112154.db2.gz XWBSFYWZNUKOEY-URHBZAFASA-N 1 0 129.159 -0.103 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]C[C@H](C)O1 219330907 168112201 /nfs/dbraw/zinc/11/22/01/168112201.db2.gz HRHYRCUGGGPZNL-WDSKDSINSA-N 1 0 159.185 -0.464 50 0 ABAARO COC(=O)[C@@H]1C[NH+]=CN1 39117625 168112219 /nfs/dbraw/zinc/11/22/19/168112219.db2.gz HDJOZRJKHMBVCU-BYPYZUCNSA-N 1 0 128.131 -0.841 50 0 in-vitro ABAARO COC(=O)[C@@H]1C[C@H]1C[NH3+] 39117650 168112247 /nfs/dbraw/zinc/11/22/47/168112247.db2.gz CMHSWRSLJXDXBH-CRCLSJGQSA-N 1 0 129.159 -0.246 50 0 in-vitro ABAARO COC(=O)[C@@H]1C[NH2+]C[C@@H](O)C1 40845037 168112255 /nfs/dbraw/zinc/11/22/55/168112255.db2.gz ZAUFCVXOKIPCKG-WDSKDSINSA-N 1 0 159.185 -0.870 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]CCCN1C 67425143 168112348 /nfs/dbraw/zinc/11/23/48/168112348.db2.gz WZFVSCWQYVPHQO-ZETCQYMHSA-N 1 0 172.228 -0.547 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]C[C@@H](N(C)C)C1 107173058 168112421 /nfs/dbraw/zinc/11/24/21/168112421.db2.gz SZKGROTZIKFCAV-YUMQZZPRSA-N 1 0 186.255 -0.301 50 0 ABAARO COC(=O)[C@@H]1C[C@@H]([NH+](C)C)CN1 54956976 168112452 /nfs/dbraw/zinc/11/24/52/168112452.db2.gz QJZKXMHMKDYEDH-RQJHMYQMSA-N 1 0 172.228 -0.549 50 0 in-vitro ABAARO COC(=O)[C@@H]1C[C@@H]1C[NH3+] 39117658 168112497 /nfs/dbraw/zinc/11/24/97/168112497.db2.gz CMHSWRSLJXDXBH-RFZPGFLSSA-N 1 0 129.159 -0.246 50 0 in-vitro ABAARO COC(=O)[C@@H]1COCC[C@@H]1[NH3+] 39088148 168112510 /nfs/dbraw/zinc/11/25/10/168112510.db2.gz PLVOQXPMPPTFRW-RITPCOANSA-N 1 0 159.185 -0.477 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]CC[C@@H]1O 38532504 168112542 /nfs/dbraw/zinc/11/25/42/168112542.db2.gz KQOGWNKGUKQZHP-RITPCOANSA-N 1 0 159.185 -0.870 50 0 in-vitro ABAARO COC(=O)[C@@H]1C[NH2+][C@@H](C)CN1 216321915 168112547 /nfs/dbraw/zinc/11/25/47/168112547.db2.gz CPIPJZASUDROQG-WDSKDSINSA-N 1 0 158.201 -0.891 50 0 ABAARO COC(=O)[C@@H]1C[C@@H](O)CN1C 39115672 168112714 /nfs/dbraw/zinc/11/27/14/168112714.db2.gz RJOHENGSJXRMSW-RITPCOANSA-N 1 0 159.185 -0.776 50 0 in-vitro ABAARO COC(=O)[C@@H]1C[N@H+](C)CC[C@@H]1O 33645203 168112744 /nfs/dbraw/zinc/11/27/44/168112744.db2.gz NNCYQJJMEIPJOH-RQJHMYQMSA-N 1 0 173.212 -0.528 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]C[C@H](N(C)C)C1 107173056 168112783 /nfs/dbraw/zinc/11/27/83/168112783.db2.gz SZKGROTZIKFCAV-JGVFFNPUSA-N 1 0 186.255 -0.301 50 0 ABAARO COC(=O)[C@@H]1C[NH2+]C[C@@H](OC)C1 83963587 168112797 /nfs/dbraw/zinc/11/27/97/168112797.db2.gz BPBNOXOFPXLREH-BQBZGAKWSA-N 1 0 173.212 -0.216 50 0 ABAARO COC(=O)[C@@H]1[C@H]2C[NH2+]C[C@H]21 100588486 168113798 /nfs/dbraw/zinc/11/37/98/168113798.db2.gz LITPBZMWZQGLEL-FMCRUOTFSA-N 1 0 141.170 -0.375 50 0 in-vitro ABAARO COC(=O)[C@@H]1C[C@H]2COC[C@@H](C1)[NH2+]2 242688255 168114192 /nfs/dbraw/zinc/11/41/92/168114192.db2.gz VMCYUBHBCOMWSN-RNLVFQAGSA-N 1 0 185.223 -0.074 50 0 ABAARO COC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1[NH3+] 32099100 168114648 /nfs/dbraw/zinc/11/46/48/168114648.db2.gz RHXWMVDSMCSSHK-UCROKIRRSA-N 1 0 171.196 -0.336 50 0 ABAARO COC(=O)[C@@]12CCN(C)C[C@@H]1C[NH2+]C2 98209870 168114778 /nfs/dbraw/zinc/11/47/78/168114778.db2.gz OBFGEDMBTCZRMU-WCBMZHEXSA-N 1 0 198.266 -0.299 50 0 ABAARO COC(=O)[C@H](C)C[NH3+] 35757370 168114895 /nfs/dbraw/zinc/11/48/95/168114895.db2.gz BXGDNKQFNQZCLG-SCSAIBSYSA-N 1 0 117.148 -0.246 50 0 in-vitro ABAARO COC(=O)[C@@]1(O)C[NH+]2CCC1CC2 172620 168114978 /nfs/dbraw/zinc/11/49/78/168114978.db2.gz DZIUKONHUZHETE-SECBINFHSA-N 1 0 185.223 -0.384 50 0 biogenic ABAARO COC(=O)[C@@]1(OC)CC[NH2+]C1 95630748 168115059 /nfs/dbraw/zinc/11/50/59/168115059.db2.gz IZCZZVPUXSQCCM-SSDOTTSWSA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COC(=O)[C@@]12C[NH2+]C[C@@H]1C2 95532017 168116044 /nfs/dbraw/zinc/11/60/44/168116044.db2.gz KODMVBNBYCYIFV-FSPLSTOPSA-N 1 0 141.170 -0.231 50 0 ABAARO COC(=O)[C@@]12CCOC[C@@H]1C[NH2+]C2 216634983 168116164 /nfs/dbraw/zinc/11/61/64/168116164.db2.gz AYUVCHHHSGKOEH-IONNQARKSA-N 1 0 185.223 -0.215 50 0 ABAARO COC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+] 2560923 168116796 /nfs/dbraw/zinc/11/67/96/168116796.db2.gz LNLRCQQTGATDQI-WHFBIAKZSA-N 1 0 174.200 -0.989 50 0 ABAARO COC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+] 34199463 168117334 /nfs/dbraw/zinc/11/73/34/168117334.db2.gz LNLRCQQTGATDQI-UHNVWZDZSA-N 1 0 174.200 -0.989 50 0 ABAARO COC(=O)[C@H](C[NH3+])N1CCCCC1 77273190 168118364 /nfs/dbraw/zinc/11/83/64/168118364.db2.gz OYBRDESPSSXIEF-QMMMGPOBSA-N 1 0 186.255 -0.027 50 0 biogenic ABAARO COC(=O)[C@H](N)CCCC[NH3+] 1785119 168118486 /nfs/dbraw/zinc/11/84/86/168118486.db2.gz KPNBUPJZFJCCIQ-ZCFIWIBFSA-N 1 0 160.217 -0.384 50 0 ABAARO COC(=O)[C@H]([NH3+])C1CC1 95618944 168118667 /nfs/dbraw/zinc/11/86/67/168118667.db2.gz NZIFONPEUDXXJV-RXMQYKEDSA-N 1 0 129.159 -0.103 50 0 in-vitro ABAARO COC(=O)[C@H](N)C[NH+](C)C 45379986 168118952 /nfs/dbraw/zinc/11/89/52/168118952.db2.gz PYNXDJSBDJANAG-RXMQYKEDSA-N 1 0 146.190 -0.952 50 0 in-vitro ABAARO COC(=O)[C@H](C[NH3+])[C@H]1CCOC1 95742444 168119069 /nfs/dbraw/zinc/11/90/69/168119069.db2.gz NEZCVFNSFYKWBU-NKWVEPMBSA-N 1 0 173.212 -0.229 50 0 ABAARO COC(=O)[C@H](C[NH3+])Cc1cnn(C)c1 20579549 168119219 /nfs/dbraw/zinc/11/92/19/168119219.db2.gz DWQKQAMJZYZXJZ-QMMMGPOBSA-N 1 0 197.238 -0.290 50 0 in-vitro ABAARO COC(=O)[C@H](N)CCC[NH3+] 34847145 168119223 /nfs/dbraw/zinc/11/92/23/168119223.db2.gz AXAVQPASFYJDEM-RXMQYKEDSA-N 1 0 146.190 -0.774 50 0 ABAARO COC(=O)[C@H](N)C[NH+]1CCCCC1 45378137 168119293 /nfs/dbraw/zinc/11/92/93/168119293.db2.gz BZBYKPDYYXSBIQ-MRVPVSSYSA-N 1 0 186.255 -0.027 50 0 ABAARO COC(=O)[C@H]([NH3+])C1CCOCC1 15446436 168119661 /nfs/dbraw/zinc/11/96/61/168119661.db2.gz GLXVKVOENRRZDF-SSDOTTSWSA-N 1 0 173.212 -0.087 50 0 in-vitro ABAARO COC(=O)[C@H](N)C[NH+]1CCCC1 45375097 168119675 /nfs/dbraw/zinc/11/96/75/168119675.db2.gz TYEIIFHLGKUOSP-SSDOTTSWSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO COC(=O)[C@H](O)[C@@H]1CCC[NH2+]C1 57219217 168120086 /nfs/dbraw/zinc/12/00/86/168120086.db2.gz ROZUSGNJRFQEAW-RNFRBKRXSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO COC(=O)[C@H](O)[C@H]1CCC[NH2+]C1 57219221 168120435 /nfs/dbraw/zinc/12/04/35/168120435.db2.gz ROZUSGNJRFQEAW-NKWVEPMBSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO COC(=O)[C@H](O)C1CC[NH2+]CC1 57219213 168121511 /nfs/dbraw/zinc/12/15/11/168121511.db2.gz WPXBGWQJHVMQQG-SSDOTTSWSA-N 1 0 173.212 -0.480 50 0 in-vitro ABAARO COC(=O)[C@H]1CCC(N)=[NH+]C1 3786154 168121991 /nfs/dbraw/zinc/12/19/91/168121991.db2.gz NDYOGNUJWRYXIH-YFKPBYRVSA-N 1 0 156.185 -0.073 50 0 ABAARO COC(=O)[C@H]1C[NH2+]C[C@@H](OC)C1 83963589 168122193 /nfs/dbraw/zinc/12/21/93/168122193.db2.gz BPBNOXOFPXLREH-RQJHMYQMSA-N 1 0 173.212 -0.216 50 0 ABAARO COC(=O)[C@H]1C[NH2+]CCN(C)C1 299805375 168122202 /nfs/dbraw/zinc/12/22/02/168122202.db2.gz KYOKOQXQXBOPEG-ZETCQYMHSA-N 1 0 172.228 -0.689 50 0 ABAARO COC(=O)[C@H]1C[C@H]([NH3+])C1 100119367 168122229 /nfs/dbraw/zinc/12/22/29/168122229.db2.gz XWBSFYWZNUKOEY-SYDPRGILSA-N 1 0 129.159 -0.103 50 0 ABAARO COC(=O)[C@H]1C[NH2+]C[C@@H](O)C1 40845036 168122316 /nfs/dbraw/zinc/12/23/16/168122316.db2.gz ZAUFCVXOKIPCKG-RITPCOANSA-N 1 0 159.185 -0.870 50 0 ABAARO COC(=O)[C@H]1C[NH2+]CCCO1 42684284 168122319 /nfs/dbraw/zinc/12/23/19/168122319.db2.gz NXIGDQYWERITIA-ZCFIWIBFSA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COC(=O)[C@H]1C[C@H]2COC[C@@H](C1)[NH2+]2 242688257 168122364 /nfs/dbraw/zinc/12/23/64/168122364.db2.gz VMCYUBHBCOMWSN-WHUPJOBBSA-N 1 0 185.223 -0.074 50 0 ABAARO COC(=O)[C@H]1C[NH+]=CN1 39117627 168122469 /nfs/dbraw/zinc/12/24/69/168122469.db2.gz HDJOZRJKHMBVCU-SCSAIBSYSA-N 1 0 128.131 -0.841 50 0 in-vitro ABAARO COC(=O)[C@H]1C[NH2+]C[C@H](O)C1 40845038 168122572 /nfs/dbraw/zinc/12/25/72/168122572.db2.gz ZAUFCVXOKIPCKG-PHDIDXHHSA-N 1 0 159.185 -0.870 50 0 ABAARO COC(=O)[C@H]1C[C@H]1C[NH3+] 44547437 168122787 /nfs/dbraw/zinc/12/27/87/168122787.db2.gz CMHSWRSLJXDXBH-WHFBIAKZSA-N 1 0 129.159 -0.246 50 0 in-vitro ABAARO COC(=O)[C@H]1C[NH2+]CC[C@@H]1O 38532505 168122795 /nfs/dbraw/zinc/12/27/95/168122795.db2.gz KQOGWNKGUKQZHP-WDSKDSINSA-N 1 0 159.185 -0.870 50 0 in-vitro ABAARO COC(=O)[C@H]1C[NH2+]C[C@H](OC)C1 83963588 168122878 /nfs/dbraw/zinc/12/28/78/168122878.db2.gz BPBNOXOFPXLREH-RNFRBKRXSA-N 1 0 173.212 -0.216 50 0 ABAARO COC(=O)C1=C(O)CC[NH2+]C1 2170270 168122902 /nfs/dbraw/zinc/12/29/02/168122902.db2.gz XBNGBGYWMXBQRX-YFKPBYRVSA-N 1 0 157.169 -0.662 50 0 in-vitro ABAARO COC(=O)[C@H]1COC[C@H]1[NH3+] 78724404 168123003 /nfs/dbraw/zinc/12/30/03/168123003.db2.gz YQKCZMNEYIICEE-CRCLSJGQSA-N 1 0 145.158 -0.867 50 0 in-vitro ABAARO COC(=O)[C@H]1C[NH2+]C[C@@H]1C(=O)OC 34085383 168123055 /nfs/dbraw/zinc/12/30/55/168123055.db2.gz DEONENFBMPLKOR-WDSKDSINSA-N 1 0 187.195 -0.832 50 0 ABAARO COC(=O)[C@H]1C[NH2+]C[C@H](N(C)C)C1 107173060 168123064 /nfs/dbraw/zinc/12/30/64/168123064.db2.gz SZKGROTZIKFCAV-HTQZYQBOSA-N 1 0 186.255 -0.301 50 0 ABAARO COC(=O)[C@H]1C[NH2+][C@H]1C 238333767 168123100 /nfs/dbraw/zinc/12/31/00/168123100.db2.gz DGZOSYINTXQHTD-WHFBIAKZSA-N 1 0 129.159 -0.233 50 0 ABAARO COC(=O)[C@H]1C[NH2+][C@@H]1C 238333672 168123125 /nfs/dbraw/zinc/12/31/25/168123125.db2.gz DGZOSYINTXQHTD-UHNVWZDZSA-N 1 0 129.159 -0.233 50 0 ABAARO COC(=O)[C@H]1C[C@@H]1C[NH3+] 44547434 168123172 /nfs/dbraw/zinc/12/31/72/168123172.db2.gz CMHSWRSLJXDXBH-UHNVWZDZSA-N 1 0 129.159 -0.246 50 0 in-vitro ABAARO COC(=O)[C@H]1C[NH2+]C[C@@H](N(C)C)C1 107173063 168123180 /nfs/dbraw/zinc/12/31/80/168123180.db2.gz SZKGROTZIKFCAV-SFYZADRCSA-N 1 0 186.255 -0.301 50 0 ABAARO COC(=O)[C@H]1C[NH2+]CCN1C 21984059 168123225 /nfs/dbraw/zinc/12/32/25/168123225.db2.gz XJZSEVGWLANZJK-ZCFIWIBFSA-N 1 0 158.201 -0.937 50 0 ABAARO COC(=O)[C@H]1C[NH2+]CC[C@H]1O 26898694 168123243 /nfs/dbraw/zinc/12/32/43/168123243.db2.gz KQOGWNKGUKQZHP-NTSWFWBYSA-N 1 0 159.185 -0.870 50 0 in-vitro ABAARO COC(=O)[C@H]1C[NH2+]CCCN1C 67425141 168123267 /nfs/dbraw/zinc/12/32/67/168123267.db2.gz WZFVSCWQYVPHQO-SSDOTTSWSA-N 1 0 172.228 -0.547 50 0 ABAARO COC(=O)[C@H]1[C@H]2C[NH2+]C[C@H]21 215643631 168123746 /nfs/dbraw/zinc/12/37/46/168123746.db2.gz LITPBZMWZQGLEL-FPFOFBBKSA-N 1 0 141.170 -0.375 50 0 in-vitro ABAARO COC(=O)[C@]1(OC)CC[NH2+]C1 95630747 168125299 /nfs/dbraw/zinc/12/52/99/168125299.db2.gz IZCZZVPUXSQCCM-ZETCQYMHSA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COC(=O)[C@]12C[NH2+]C[C@H]1C2 95532016 168125653 /nfs/dbraw/zinc/12/56/53/168125653.db2.gz KODMVBNBYCYIFV-IYSWYEEDSA-N 1 0 141.170 -0.231 50 0 ABAARO COC(=O)[C@]1(O)C[NH+]2CCC1CC2 172622 168125767 /nfs/dbraw/zinc/12/57/67/168125767.db2.gz DZIUKONHUZHETE-VIFPVBQESA-N 1 0 185.223 -0.384 50 0 ABAARO COC(=O)c1ccc[n+](OC)c1 15781064 168133685 /nfs/dbraw/zinc/13/36/85/168133685.db2.gz WZRXIPSOLIYZFJ-UHFFFAOYSA-N 1 0 168.172 -0.181 50 0 ABAARO COC(=O)c1cccc[n+]1OC 15781059 168134444 /nfs/dbraw/zinc/13/44/44/168134444.db2.gz GBTQGCZJCGDREE-UHFFFAOYSA-N 1 0 168.172 -0.181 50 0 ABAARO COC(=O)c1cn(C2C[NH2+]C2)nn1 86194368 168135536 /nfs/dbraw/zinc/13/55/36/168135536.db2.gz AYGNSRRMQLJSHF-UHFFFAOYSA-N 1 0 182.183 -0.791 50 0 in-vitro ABAARO COC(=O)c1cn([C@H]2CC[NH2+]C2)nn1 95829006 168135733 /nfs/dbraw/zinc/13/57/33/168135733.db2.gz SMAWAPKIDISGSM-LURJTMIESA-N 1 0 196.210 -0.401 50 0 in-vitro ABAARO COC(=O)c1cn([C@@H]2CC[NH2+]C2)nn1 95829005 168136106 /nfs/dbraw/zinc/13/61/06/168136106.db2.gz SMAWAPKIDISGSM-ZCFIWIBFSA-N 1 0 196.210 -0.401 50 0 in-vitro ABAARO COC(=O)c1cn(CC[NH3+])nn1 84378702 168136159 /nfs/dbraw/zinc/13/61/59/168136159.db2.gz BUCCQRGWMVFWTA-UHFFFAOYSA-N 1 0 170.172 -0.977 50 0 in-vitro ABAARO COC(=O)c1cnc(C[NH3+])nc1 138561672 168136416 /nfs/dbraw/zinc/13/64/16/168136416.db2.gz MGVGTZFTJWPERP-UHFFFAOYSA-N 1 0 167.168 -0.278 50 0 ABAARO COC(=O)c1n[nH]c2c1C[NH2+]CC2 35931767 168137186 /nfs/dbraw/zinc/13/71/86/168137186.db2.gz JUNPOZIIIIIMGD-UHFFFAOYSA-N 1 0 181.195 -0.158 50 0 in-vitro ABAARO COC(=O)c1nn(C)c2c1CC[NH2+]C2 94968085 168137235 /nfs/dbraw/zinc/13/72/35/168137235.db2.gz BBVJAUYSNVZVSH-UHFFFAOYSA-N 1 0 195.222 -0.148 50 0 ABAARO COC(=O)c1nn(C)c2c1C[NH2+]CC2 72209777 168137248 /nfs/dbraw/zinc/13/72/48/168137248.db2.gz MGIANVZIADBITO-UHFFFAOYSA-N 1 0 195.222 -0.148 50 0 in-vitro ABAARO COC(CN1CC[NH2+]CC1)OC 23093984 168140044 /nfs/dbraw/zinc/14/00/44/168140044.db2.gz UEOCHFHHZPPAPA-UHFFFAOYSA-N 1 0 174.244 -0.490 50 0 in-vitro ABAARO COC(CNC(N)=[NH2+])OC 4298893 168140207 /nfs/dbraw/zinc/14/02/07/168140207.db2.gz BKEQOIBLBUCKRZ-UHFFFAOYSA-N 1 0 147.178 -0.912 50 0 in-vitro ABAARO COC(COCC[NH3+])OC 82165092 168140655 /nfs/dbraw/zinc/14/06/55/168140655.db2.gz CBEGMMFTEUNTQO-UHFFFAOYSA-N 1 0 149.190 -0.419 50 0 in-vitro ABAARO COC(C[NH2+]CCO)OC 75413455 168140854 /nfs/dbraw/zinc/14/08/54/168140854.db2.gz QLKBVYLVIVCKBD-UHFFFAOYSA-N 1 0 149.190 -0.813 50 0 in-vitro ABAARO COC(C)(C[NH3+])OC 34406441 168140939 /nfs/dbraw/zinc/14/09/39/168140939.db2.gz CJZOSFDKUBPWHD-UHFFFAOYSA-N 1 0 119.164 -0.046 50 0 in-vitro ABAARO COC(C[C@H](C[NH3+])OC)OC 95630325 168141324 /nfs/dbraw/zinc/14/13/24/168141324.db2.gz LRPLRCNAFFDJHA-ZCFIWIBFSA-N 1 0 163.217 -0.031 50 0 in-vitro ABAARO COC(C[C@@H](C[NH3+])OC)OC 95630324 168141394 /nfs/dbraw/zinc/14/13/94/168141394.db2.gz LRPLRCNAFFDJHA-LURJTMIESA-N 1 0 163.217 -0.031 50 0 in-vitro ABAARO COC(C[NH3+])OC 1699265 168141561 /nfs/dbraw/zinc/14/15/61/168141561.db2.gz QKWWDTYDYOFRJL-UHFFFAOYSA-N 1 0 105.137 -0.436 50 0 in-vitro ABAARO COC(C[NH2+]CCCO)OC 70159855 168141590 /nfs/dbraw/zinc/14/15/90/168141590.db2.gz IXKFXPYQSWUBKD-UHFFFAOYSA-N 1 0 163.217 -0.423 50 0 in-vitro ABAARO COC(OC)[C@@H](C)[NH3+] 6036005 168142725 /nfs/dbraw/zinc/14/27/25/168142725.db2.gz GZOKAVHTSXSLNB-SCSAIBSYSA-N 1 0 119.164 -0.048 50 0 ABAARO COC(OC)[C@H](C)[NH3+] 6020286 168142843 /nfs/dbraw/zinc/14/28/43/168142843.db2.gz GZOKAVHTSXSLNB-BYPYZUCNSA-N 1 0 119.164 -0.048 50 0 ABAARO COC(OC)C(=O)N1CC[NH2+]CC1 390822080 168142878 /nfs/dbraw/zinc/14/28/78/168142878.db2.gz ADJDPVCAPUELNM-UHFFFAOYSA-N 1 0 188.227 -0.963 50 0 ABAARO COC1(OC)CC[NH2+]C1 66346935 168143514 /nfs/dbraw/zinc/14/35/14/168143514.db2.gz NGUZLZRQOZXVSQ-UHFFFAOYSA-N 1 0 131.175 -0.031 50 0 in-vitro ABAARO COC1(CO)CC[NH2+]CC1 43220618 168144359 /nfs/dbraw/zinc/14/43/59/168144359.db2.gz DPBSQLYPDQHIBL-UHFFFAOYSA-N 1 0 145.202 -0.253 50 0 in-vitro ABAARO COC1(C)C[NH2+]C1 66340104 168144387 /nfs/dbraw/zinc/14/43/87/168144387.db2.gz NLQOJPCZZYNBFZ-UHFFFAOYSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO COC1(OC)CC[NH2+]C[C@H]1O 33607615 168144451 /nfs/dbraw/zinc/14/44/51/168144451.db2.gz PGEYGPSQTMWISB-ZCFIWIBFSA-N 1 0 161.201 -0.670 50 0 ABAARO COC1(OC)CC[NH2+]C[C@@H]1O 33607613 168144510 /nfs/dbraw/zinc/14/45/10/168144510.db2.gz PGEYGPSQTMWISB-LURJTMIESA-N 1 0 161.201 -0.670 50 0 ABAARO COC1CCN(C(=O)C[NH3+])CC1 37266797 168145404 /nfs/dbraw/zinc/14/54/04/168145404.db2.gz VGHBXLBICNISNC-UHFFFAOYSA-N 1 0 172.228 -0.418 50 0 ABAARO COC1CCN(C(N)=[NH2+])CC1 37266457 168146162 /nfs/dbraw/zinc/14/61/62/168146162.db2.gz OUKAZIMLLPOLKQ-UHFFFAOYSA-N 1 0 157.217 -0.009 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCCNC1=O 50396496 168041604 /nfs/dbraw/zinc/04/16/04/168041604.db2.gz FLZGFOMTBMUXGD-RXMQYKEDSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO COCC(=O)N[C@H]1CCC[NH2+]C1 19270527 168148049 /nfs/dbraw/zinc/14/80/49/168148049.db2.gz RFXWGRKTCDNKCL-ZETCQYMHSA-N 1 0 172.228 -0.499 50 0 ABAARO COCC(=O)N1CCC[C@@H]([NH3+])C1 41028084 168148056 /nfs/dbraw/zinc/14/80/56/168148056.db2.gz SDPGMRYYMHCQKW-SSDOTTSWSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO COCC(=O)N[C@@H]1CCC[NH2+]C1 19270525 168148344 /nfs/dbraw/zinc/14/83/44/168148344.db2.gz RFXWGRKTCDNKCL-SSDOTTSWSA-N 1 0 172.228 -0.499 50 0 ABAARO COCC(=O)N[C@@H]1CC[NH2+]C1 48631603 168148564 /nfs/dbraw/zinc/14/85/64/168148564.db2.gz LNIGIVWAOMTUJW-ZCFIWIBFSA-N 1 0 158.201 -0.889 50 0 ABAARO COCC(=O)N1CCC[NH2+]CC1 19092665 168148663 /nfs/dbraw/zinc/14/86/63/168148663.db2.gz NGNVBDAUGUSKDQ-UHFFFAOYSA-N 1 0 172.228 -0.545 50 0 in-vitro ABAARO COCC(=O)N[C@H]1CC[NH2+]C1 48631604 168148686 /nfs/dbraw/zinc/14/86/86/168148686.db2.gz LNIGIVWAOMTUJW-LURJTMIESA-N 1 0 158.201 -0.889 50 0 ABAARO COCC(=O)NCC[C@@H]1CCC[NH2+]1 72343392 168148763 /nfs/dbraw/zinc/14/87/63/168148763.db2.gz GHGFHKOJQJXQNQ-QMMMGPOBSA-N 1 0 186.255 -0.109 50 0 ABAARO COCC(=O)N1CC[NH2+]CC1 21954648 168148785 /nfs/dbraw/zinc/14/87/85/168148785.db2.gz YXPHKMZYEBWDQO-UHFFFAOYSA-N 1 0 158.201 -0.935 50 0 ABAARO COCC(=O)N1CC[C@H]([NH3+])C1 50228169 168149132 /nfs/dbraw/zinc/14/91/32/168149132.db2.gz UOXQJUHMUYJEPA-LURJTMIESA-N 1 0 158.201 -0.808 50 0 ABAARO COCC(=O)N1CC[C@@H]([NH3+])C1 50228170 168149253 /nfs/dbraw/zinc/14/92/53/168149253.db2.gz UOXQJUHMUYJEPA-ZCFIWIBFSA-N 1 0 158.201 -0.808 50 0 ABAARO COCC(=O)N1CCC[C@H]([NH3+])C1 41028083 168149295 /nfs/dbraw/zinc/14/92/95/168149295.db2.gz SDPGMRYYMHCQKW-ZETCQYMHSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO COCC(=O)NCC[C@H]1CCC[NH2+]1 72343393 168149449 /nfs/dbraw/zinc/14/94/49/168149449.db2.gz GHGFHKOJQJXQNQ-MRVPVSSYSA-N 1 0 186.255 -0.109 50 0 ABAARO COCC(=O)NC1CC[NH2+]CC1 22165671 168149534 /nfs/dbraw/zinc/14/95/34/168149534.db2.gz KAXXBZLOOOMCJY-UHFFFAOYSA-N 1 0 172.228 -0.499 50 0 in-vitro ABAARO COCC(=O)OC1CC[NH2+]CC1 42768488 168149839 /nfs/dbraw/zinc/14/98/39/168149839.db2.gz POSPEHGMJOISTG-UHFFFAOYSA-N 1 0 173.212 -0.072 50 0 ABAARO COCC(=O)OC1C[NH2+]C1 42768492 168149998 /nfs/dbraw/zinc/14/99/98/168149998.db2.gz DBWTUBCMLHWZJC-UHFFFAOYSA-N 1 0 145.158 -0.852 50 0 ABAARO COCC(=O)Nc1ccnn1CC[NH3+] 77011012 168150016 /nfs/dbraw/zinc/15/00/16/168150016.db2.gz XIDPRWZAAFQHPH-UHFFFAOYSA-N 1 0 198.226 -0.573 50 0 ABAARO COCC(=O)O[C@H]1CCC[NH2+]C1 42768484 168150188 /nfs/dbraw/zinc/15/01/88/168150188.db2.gz KZJUGMVLUYQBIZ-ZETCQYMHSA-N 1 0 173.212 -0.072 50 0 ABAARO COCC(=O)O[C@@H]1CC[NH2+]C1 42768536 168150251 /nfs/dbraw/zinc/15/02/51/168150251.db2.gz NHCWJISJRXRZCZ-ZCFIWIBFSA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COCC1(F)C[NH2+]C1 95743137 168150326 /nfs/dbraw/zinc/15/03/26/168150326.db2.gz BSFFBGLTXYJVHU-UHFFFAOYSA-N 1 0 119.139 -0.056 50 0 ABAARO COCC(=O)O[C@@H]1CCC[NH2+]C1 42768481 168150407 /nfs/dbraw/zinc/15/04/07/168150407.db2.gz KZJUGMVLUYQBIZ-SSDOTTSWSA-N 1 0 173.212 -0.072 50 0 ABAARO COCC1C[NH2+]C1 44559986 168150799 /nfs/dbraw/zinc/15/07/99/168150799.db2.gz YUBXINNQKJTNES-UHFFFAOYSA-N 1 0 101.149 -0.148 50 0 in-vitro ABAARO COCC(=O)O[C@H]1CC[NH2+]C1 42768540 168150865 /nfs/dbraw/zinc/15/08/65/168150865.db2.gz NHCWJISJRXRZCZ-LURJTMIESA-N 1 0 159.185 -0.462 50 0 in-vitro ABAARO COCC(=O)OC[C@@H]1CC[NH2+]C1 42768529 168150963 /nfs/dbraw/zinc/15/09/63/168150963.db2.gz HZRFAEYBHWVBHC-SSDOTTSWSA-N 1 0 173.212 -0.215 50 0 ABAARO COCC(COC)N1CC[NH2+]CC1 238325708 168151001 /nfs/dbraw/zinc/15/10/01/168151001.db2.gz INSNYLWAZJNTSU-UHFFFAOYSA-N 1 0 188.271 -0.447 50 0 ABAARO COCC1(O)CC[NH2+]CC1 78737786 168151279 /nfs/dbraw/zinc/15/12/79/168151279.db2.gz YHBKECYKQMGJMD-UHFFFAOYSA-N 1 0 145.202 -0.253 50 0 in-vitro ABAARO COCC(=O)OC[C@H]1CC[NH2+]C1 42768533 168151403 /nfs/dbraw/zinc/15/14/03/168151403.db2.gz HZRFAEYBHWVBHC-ZETCQYMHSA-N 1 0 173.212 -0.215 50 0 ABAARO COCC([NH3+])COC 4202818 168151418 /nfs/dbraw/zinc/15/14/18/168151418.db2.gz DSZCUJHVOLGWBO-UHFFFAOYSA-N 1 0 119.164 -0.394 50 0 in-vitro ABAARO COCCC(N)=[NH2+] 2547501 168151583 /nfs/dbraw/zinc/15/15/83/168151583.db2.gz GOLODWMXGLKPFT-UHFFFAOYSA-N 1 0 102.137 -0.041 50 0 in-vitro ABAARO COCCC(=O)N1CCC[C@H]([NH3+])C1 53731808 168151709 /nfs/dbraw/zinc/15/17/09/168151709.db2.gz NXKGHHBWHMQKFX-QMMMGPOBSA-N 1 0 186.255 -0.027 50 0 ABAARO COCCC(=O)N1CC[NH2+]CC1 32020968 168152109 /nfs/dbraw/zinc/15/21/09/168152109.db2.gz ZAJHSGJGHPJYBZ-UHFFFAOYSA-N 1 0 172.228 -0.545 50 0 in-vitro ABAARO COCCC(=O)N1CCC([NH3+])CC1 33432794 168152353 /nfs/dbraw/zinc/15/23/53/168152353.db2.gz UQLJENSAJMUUJW-UHFFFAOYSA-N 1 0 186.255 -0.027 50 0 in-vitro ABAARO COCCC(=O)N1CCC[C@@H]([NH3+])C1 53731810 168153085 /nfs/dbraw/zinc/15/30/85/168153085.db2.gz NXKGHHBWHMQKFX-MRVPVSSYSA-N 1 0 186.255 -0.027 50 0 ABAARO COCCCNC(N)=[NH2+] 1648957 168153555 /nfs/dbraw/zinc/15/35/55/168153555.db2.gz QVZVXYGKHDSKKK-UHFFFAOYSA-N 1 0 131.179 -0.494 50 0 in-vitro ABAARO COCCCN1CC[NH2+]CC1 19370776 168153563 /nfs/dbraw/zinc/15/35/63/168153563.db2.gz GWWCQKPWZIASLS-UHFFFAOYSA-N 1 0 158.245 -0.072 50 0 in-vitro ABAARO COCCC[NH2+]CCC(N)=O 19736863 168153857 /nfs/dbraw/zinc/15/38/57/168153857.db2.gz LPTDXAZAYMWSHB-UHFFFAOYSA-N 1 0 160.217 -0.512 50 0 ABAARO COCCCNC(=O)C(C)(C)[NH3+] 19672347 168153937 /nfs/dbraw/zinc/15/39/37/168153937.db2.gz IXALYMWPQMDXDX-UHFFFAOYSA-N 1 0 174.244 -0.124 50 0 ABAARO COCCC[NH3+] 1555605 168154165 /nfs/dbraw/zinc/15/41/65/168154165.db2.gz FAXDZWQIWUSWJH-UHFFFAOYSA-N 1 0 89.138 -0.018 50 0 ABAARO COCCCNC(=O)[C@@H]1CCC[NH2+]1 11754373 168154222 /nfs/dbraw/zinc/15/42/22/168154222.db2.gz BTQUYOZAKHTOFY-QMMMGPOBSA-N 1 0 186.255 -0.109 50 0 ABAARO COCCCNC(=O)CC[NH3+] 11755119 168154495 /nfs/dbraw/zinc/15/44/95/168154495.db2.gz DHNQXUCRJOFJGY-UHFFFAOYSA-N 1 0 160.217 -0.512 50 0 ABAARO COCCCNC(=O)[C@H](C)[NH3+] 11957355 168154616 /nfs/dbraw/zinc/15/46/16/168154616.db2.gz YJORKINYTHGQDF-LURJTMIESA-N 1 0 160.217 -0.514 50 0 ABAARO COCCCNC(=O)C[NH3+] 11956621 168154766 /nfs/dbraw/zinc/15/47/66/168154766.db2.gz UDYARYSBXUEHAW-UHFFFAOYSA-N 1 0 146.190 -0.902 50 0 ABAARO COCCCN(C)CC[NH3+] 37753912 168154959 /nfs/dbraw/zinc/15/49/59/168154959.db2.gz QJQMXWCURXPEDN-UHFFFAOYSA-N 1 0 146.234 -0.087 50 0 in-vitro ABAARO COCCCNC(=O)[C@@H](C)[NH3+] 20364096 168154990 /nfs/dbraw/zinc/15/49/90/168154990.db2.gz YJORKINYTHGQDF-ZCFIWIBFSA-N 1 0 160.217 -0.514 50 0 ABAARO COCCCNC(=O)[C@H]1CCC[NH2+]1 36924058 168155211 /nfs/dbraw/zinc/15/52/11/168155211.db2.gz BTQUYOZAKHTOFY-MRVPVSSYSA-N 1 0 186.255 -0.109 50 0 ABAARO COCCC[NH2+]CCO 33506449 168156086 /nfs/dbraw/zinc/15/60/86/168156086.db2.gz SVWQYWXZTDBOMA-UHFFFAOYSA-N 1 0 133.191 -0.395 50 0 in-vitro ABAARO COCCN(C)C1C[NH2+]C1 54931472 168157733 /nfs/dbraw/zinc/15/77/33/168157733.db2.gz BJGOUFFXYDGHJR-UHFFFAOYSA-N 1 0 144.218 -0.464 50 0 ABAARO COCCCn1cnnc1C[NH3+] 19090046 168158562 /nfs/dbraw/zinc/15/85/62/168158562.db2.gz OGBFCBXQAIYCRA-UHFFFAOYSA-N 1 0 170.216 -0.227 50 0 ABAARO COCCN(C)CC[NH3+] 95202007 168158778 /nfs/dbraw/zinc/15/87/78/168158778.db2.gz VZROIUNAVVHTDB-UHFFFAOYSA-N 1 0 132.207 -0.477 50 0 in-vitro ABAARO COCC[N@H+](C)CCO 39078024 168158800 /nfs/dbraw/zinc/15/88/00/168158800.db2.gz GPPXJGVECOPHES-UHFFFAOYSA-N 1 0 133.191 -0.443 50 0 in-vitro ABAARO COCC[NH3+] 2041075 168158899 /nfs/dbraw/zinc/15/88/99/168158899.db2.gz ASUDFOJKTJLAIK-UHFFFAOYSA-N 1 0 75.111 -0.409 50 0 in-vitro ABAARO COCCN(C)C(N)=[NH2+] 42459498 168158980 /nfs/dbraw/zinc/15/89/80/168158980.db2.gz ATFPWPQJUULRLD-UHFFFAOYSA-N 1 0 131.179 -0.542 50 0 in-vitro ABAARO COCCN(CC[NH3+])CCOC 19794278 168161560 /nfs/dbraw/zinc/16/15/60/168161560.db2.gz QFKPHGNNLPBQDI-UHFFFAOYSA-N 1 0 176.260 -0.460 50 0 ABAARO COCCN1CCC[NH2+]CC1=O 83747640 168161944 /nfs/dbraw/zinc/16/19/44/168161944.db2.gz QNNQFWDKUBSTNM-UHFFFAOYSA-N 1 0 172.228 -0.545 50 0 in-vitro ABAARO COCCNC(=O)C1CC[NH2+]CC1 4298660 168162605 /nfs/dbraw/zinc/16/26/05/168162605.db2.gz ZVOAVYXOJQFPGO-UHFFFAOYSA-N 1 0 186.255 -0.251 50 0 in-vitro ABAARO COCCN1CC[NH2+]C[C@H]1C 41167477 168162685 /nfs/dbraw/zinc/16/26/85/168162685.db2.gz WGOQNROQRIISTQ-MRVPVSSYSA-N 1 0 158.245 -0.074 50 0 in-vitro ABAARO COCCN1C[C@H]([NH3+])CC1=O 19091614 168162700 /nfs/dbraw/zinc/16/27/00/168162700.db2.gz NIDNXTYMDVWDLG-ZCFIWIBFSA-N 1 0 158.201 -0.808 50 0 in-vitro ABAARO COCCN1CC[NH2+]C[C@@H]1C 41167479 168162942 /nfs/dbraw/zinc/16/29/42/168162942.db2.gz WGOQNROQRIISTQ-QMMMGPOBSA-N 1 0 158.245 -0.074 50 0 in-vitro ABAARO COCCN1CC[NH2+]CCC1=O 42784331 168163269 /nfs/dbraw/zinc/16/32/69/168163269.db2.gz OZXNBFWMSDPPOM-UHFFFAOYSA-N 1 0 172.228 -0.545 50 0 in-vitro ABAARO COCCNC(N)=[NH2+] 20134821 168163323 /nfs/dbraw/zinc/16/33/23/168163323.db2.gz XNPSFFSMEXSPKL-UHFFFAOYSA-N 1 0 117.152 -0.884 50 0 ABAARO COCCN1C[C@@H]([NH3+])CC1=O 19091610 168163342 /nfs/dbraw/zinc/16/33/42/168163342.db2.gz NIDNXTYMDVWDLG-LURJTMIESA-N 1 0 158.201 -0.808 50 0 in-vitro ABAARO COCC[N@@H+]1CC[C@H](O)C1 61707830 168163513 /nfs/dbraw/zinc/16/35/13/168163513.db2.gz DHCISEVTZIPVQJ-ZETCQYMHSA-N 1 0 145.202 -0.301 50 0 ABAARO COCCNC(=O)CC[NH3+] 11755118 168163679 /nfs/dbraw/zinc/16/36/79/168163679.db2.gz YGAGDVBSBLXYNT-UHFFFAOYSA-N 1 0 146.190 -0.902 50 0 ABAARO COCCNC(=O)C1([NH3+])CC1 83339670 168163720 /nfs/dbraw/zinc/16/37/20/168163720.db2.gz LEJPGGHUCHVMEM-UHFFFAOYSA-N 1 0 158.201 -0.760 50 0 ABAARO COCC[N@@H+]1CC[C@@H](O)C1 39058921 168163726 /nfs/dbraw/zinc/16/37/26/168163726.db2.gz DHCISEVTZIPVQJ-SSDOTTSWSA-N 1 0 145.202 -0.301 50 0 ABAARO COCC[N@@H+]1CC[C@H](CO)C1 4990548 168163886 /nfs/dbraw/zinc/16/38/86/168163886.db2.gz ZVBJMUVVMBASLP-QMMMGPOBSA-N 1 0 159.229 -0.053 50 0 in-vitro ABAARO COCCNC(=O)C(C)(C)[NH3+] 19672345 168164005 /nfs/dbraw/zinc/16/40/05/168164005.db2.gz IDUHGDPVLHUDGN-UHFFFAOYSA-N 1 0 160.217 -0.514 50 0 ABAARO COCCN1CC[NH2+]CC1 19230104 168164471 /nfs/dbraw/zinc/16/44/71/168164471.db2.gz BMEMBBFDTYHTLH-UHFFFAOYSA-N 1 0 144.218 -0.462 50 0 in-vitro ABAARO COCCNC(=O)C[NH+]1CCCC1 41362250 168164534 /nfs/dbraw/zinc/16/45/34/168164534.db2.gz LRQCPLYRHMFGLI-UHFFFAOYSA-N 1 0 186.255 -0.155 50 0 ABAARO COCCN1C[C@@H](C[NH3+])CC1=O 19088177 168164607 /nfs/dbraw/zinc/16/46/07/168164607.db2.gz BZVCHJSYUWBMBO-SSDOTTSWSA-N 1 0 172.228 -0.560 50 0 in-vitro ABAARO COCCN1CC[C@@H]([NH3+])C1 33426859 168164634 /nfs/dbraw/zinc/16/46/34/168164634.db2.gz SRWRVWNAMHIATJ-SSDOTTSWSA-N 1 0 144.218 -0.334 50 0 in-vitro ABAARO COCC[N@@H+]1CC[C@@H](CO)C1 1700378 168164698 /nfs/dbraw/zinc/16/46/98/168164698.db2.gz ZVBJMUVVMBASLP-MRVPVSSYSA-N 1 0 159.229 -0.053 50 0 in-vitro ABAARO COCCN1CCN(C(N)=[NH2+])CC1 13999245 168164804 /nfs/dbraw/zinc/16/48/04/168164804.db2.gz XGCMPSXPJGTBRE-UHFFFAOYSA-N 1 0 186.259 -0.856 50 0 ABAARO COCCN1CC[C@H]([NH3+])C1 33426860 168164904 /nfs/dbraw/zinc/16/49/04/168164904.db2.gz SRWRVWNAMHIATJ-ZETCQYMHSA-N 1 0 144.218 -0.334 50 0 in-vitro ABAARO COCCN1C[C@H](C[NH3+])CC1=O 19088180 168164948 /nfs/dbraw/zinc/16/49/48/168164948.db2.gz BZVCHJSYUWBMBO-ZETCQYMHSA-N 1 0 172.228 -0.560 50 0 in-vitro ABAARO COCCNC(=O)[C@@H]1CCC[NH2+]1 11754372 168165180 /nfs/dbraw/zinc/16/51/80/168165180.db2.gz NZLHZLPBAQTLSE-ZETCQYMHSA-N 1 0 172.228 -0.499 50 0 ABAARO COCC[NH2+]CCC(N)=O 19736936 168165316 /nfs/dbraw/zinc/16/53/16/168165316.db2.gz BRHFAFOJMGXZSK-UHFFFAOYSA-N 1 0 146.190 -0.902 50 0 ABAARO COCCNC(=O)[C@H]1CCC[NH2+]C1 19410852 168165318 /nfs/dbraw/zinc/16/53/18/168165318.db2.gz GUUZPCSQOIHGER-QMMMGPOBSA-N 1 0 186.255 -0.251 50 0 ABAARO COCC[NH2+]CCO 20036334 168165759 /nfs/dbraw/zinc/16/57/59/168165759.db2.gz FRGGNTDUBQNZBA-UHFFFAOYSA-N 1 0 119.164 -0.785 50 0 in-vitro ABAARO COCC[NH2+]CCN(C)C 20056975 168165818 /nfs/dbraw/zinc/16/58/18/168165818.db2.gz TZRNYRIMGKPMCF-UHFFFAOYSA-N 1 0 146.234 -0.216 50 0 in-vitro ABAARO COCCNCC[NH3+] 19732662 168165826 /nfs/dbraw/zinc/16/58/26/168165826.db2.gz FMIQDBOZNIIQMO-UHFFFAOYSA-N 1 0 118.180 -0.819 50 0 ABAARO COCC[NH2+]C(C)(C)CO 35188333 168165890 /nfs/dbraw/zinc/16/58/90/168165890.db2.gz OPVYYBPSAJYYKL-UHFFFAOYSA-N 1 0 147.218 -0.007 50 0 in-vitro ABAARO COCCNC(=O)[C@@H]1CCC[NH2+]C1 19410850 168165934 /nfs/dbraw/zinc/16/59/34/168165934.db2.gz GUUZPCSQOIHGER-MRVPVSSYSA-N 1 0 186.255 -0.251 50 0 ABAARO COCC[NH2+]CCOC 1718828 168166032 /nfs/dbraw/zinc/16/60/32/168166032.db2.gz IBZKBSXREAQDTO-UHFFFAOYSA-N 1 0 133.191 -0.131 50 0 in-vitro ABAARO COCC[NH2+]CCC[NH3+] 19736938 168166075 /nfs/dbraw/zinc/16/60/75/168166075.db2.gz LCVKUHWARTYVOZ-UHFFFAOYSA-N 1 0 132.207 -0.429 50 0 in-vitro ABAARO COCC[NH2+]CCCO 35114085 168166147 /nfs/dbraw/zinc/16/61/47/168166147.db2.gz DENIBZMGTUCCSK-UHFFFAOYSA-N 1 0 133.191 -0.395 50 0 ABAARO COCCNCC(=O)OC 20036338 168166361 /nfs/dbraw/zinc/16/63/61/168166361.db2.gz DOYRRBSQRQWDHJ-UHFFFAOYSA-N 1 0 147.174 -0.605 50 0 in-vitro ABAARO COCC[NH2+]CCC(=O)OC 19736934 168166715 /nfs/dbraw/zinc/16/67/15/168166715.db2.gz GTRHZOVTLYYYJH-UHFFFAOYSA-N 1 0 161.201 -0.215 50 0 in-vitro ABAARO COCCNC(=O)[C@H]1CCC[NH2+]1 19409812 168166929 /nfs/dbraw/zinc/16/69/29/168166929.db2.gz NZLHZLPBAQTLSE-SSDOTTSWSA-N 1 0 172.228 -0.499 50 0 ABAARO COCC[NH2+][C@@H]1CCS(=O)(=O)C1 4206069 168167883 /nfs/dbraw/zinc/16/78/83/168167883.db2.gz JCUMFZWFXHIBPH-SSDOTTSWSA-N 1 0 193.268 -0.591 50 0 in-vitro ABAARO COCC[NH2+][C@H]1CCS(=O)(=O)C1 4206070 168168117 /nfs/dbraw/zinc/16/81/17/168168117.db2.gz JCUMFZWFXHIBPH-ZETCQYMHSA-N 1 0 193.268 -0.591 50 0 in-vitro ABAARO COCC[NH2+][C@H](C)C(N)=O 34937385 168168521 /nfs/dbraw/zinc/16/85/21/168168521.db2.gz HPNZEZRARQJFCH-RXMQYKEDSA-N 1 0 146.190 -0.904 50 0 in-vitro ABAARO COCC[NH2+][C@@H](C)C(N)=O 34937384 168168738 /nfs/dbraw/zinc/16/87/38/168168738.db2.gz HPNZEZRARQJFCH-YFKPBYRVSA-N 1 0 146.190 -0.904 50 0 in-vitro ABAARO COCCOCC[NH2+]CCO 44725106 168169493 /nfs/dbraw/zinc/16/94/93/168169493.db2.gz WQCCNFUBGKJNCU-UHFFFAOYSA-N 1 0 163.217 -0.769 50 0 ABAARO COCCOC[C@H](C)[NH3+] 19395126 168169571 /nfs/dbraw/zinc/16/95/71/168169571.db2.gz CMXIILNXYHCYPP-LURJTMIESA-N 1 0 133.191 -0.003 50 0 in-vitro ABAARO COCCOC[C@@H](C)[NH3+] 19395123 168169619 /nfs/dbraw/zinc/16/96/19/168169619.db2.gz CMXIILNXYHCYPP-ZCFIWIBFSA-N 1 0 133.191 -0.003 50 0 in-vitro ABAARO COCCOCCOC1C[NH2+]C1 42769744 168169664 /nfs/dbraw/zinc/16/96/64/168169664.db2.gz HHFKTJPXKFRATA-UHFFFAOYSA-N 1 0 175.228 -0.362 50 0 in-vitro ABAARO COCCOC1C[NH2+]C1 42769737 168169705 /nfs/dbraw/zinc/16/97/05/168169705.db2.gz XYMSYHUPGZTEDY-UHFFFAOYSA-N 1 0 131.175 -0.379 50 0 in-vitro ABAARO COCCOCCC[NH3+] 2560533 168169858 /nfs/dbraw/zinc/16/98/58/168169858.db2.gz PWGVOCGNHYMDLS-UHFFFAOYSA-N 1 0 133.191 -0.002 50 0 in-vitro ABAARO COCCOCC[NH3+] 19272787 168169919 /nfs/dbraw/zinc/16/99/19/168169919.db2.gz QWCGXANSAOXRFE-UHFFFAOYSA-N 1 0 119.164 -0.392 50 0 in-vitro ABAARO COCCOCCOCC[NH3+] 33606479 168170414 /nfs/dbraw/zinc/17/04/14/168170414.db2.gz OKUWOEKJQRUMBW-UHFFFAOYSA-N 1 0 163.217 -0.375 50 0 in-vitro ABAARO COCCOCCN1CC[NH2+]CC1 43500164 168170668 /nfs/dbraw/zinc/17/06/68/168170668.db2.gz LQVJNGKUEHBOAN-UHFFFAOYSA-N 1 0 188.271 -0.445 50 0 in-vitro ABAARO COCCO[C@@H]1C[NH2+]C[C@H](CO)C1 95884072 168170841 /nfs/dbraw/zinc/17/08/41/168170841.db2.gz JKGAPZHSOXQNFY-BDAKNGLRSA-N 1 0 189.255 -0.380 50 0 in-vitro ABAARO COCCS(=O)(=O)CC[NH3+] 35321781 168171386 /nfs/dbraw/zinc/17/13/86/168171386.db2.gz IDXQMJBXZWTUIU-UHFFFAOYSA-N 1 0 167.230 -0.994 50 0 ABAARO COCCOc1ccc(C[NH3+])nn1 51526735 168171588 /nfs/dbraw/zinc/17/15/88/168171588.db2.gz SQTMAZXXEJTKOP-UHFFFAOYSA-N 1 0 183.211 -0.040 50 0 ABAARO COCCO[C@H]1C[NH2+]C[C@H](CO)C1 95884071 168171820 /nfs/dbraw/zinc/17/18/20/168171820.db2.gz JKGAPZHSOXQNFY-RKDXNWHRSA-N 1 0 189.255 -0.380 50 0 in-vitro ABAARO COCCOc1nccc(C[NH3+])n1 98214037 168171837 /nfs/dbraw/zinc/17/18/37/168171837.db2.gz SPPBCSLENUUFQN-UHFFFAOYSA-N 1 0 183.211 -0.040 50 0 ABAARO COCCO[C@@H]1COCC[C@H]1[NH3+] 36305926 168171900 /nfs/dbraw/zinc/17/19/00/168171900.db2.gz JLZROIGTYSWPMG-HTQZYQBOSA-N 1 0 175.228 -0.234 50 0 in-vitro ABAARO COCCO[C@H]1C[NH2+]C[C@@H](CO)C1 95884069 168171955 /nfs/dbraw/zinc/17/19/55/168171955.db2.gz JKGAPZHSOXQNFY-DTWKUNHWSA-N 1 0 189.255 -0.380 50 0 in-vitro ABAARO COCCO[C@@H]1C[NH2+]C[C@@H](CO)C1 95884070 168171988 /nfs/dbraw/zinc/17/19/88/168171988.db2.gz JKGAPZHSOXQNFY-IUCAKERBSA-N 1 0 189.255 -0.380 50 0 in-vitro ABAARO COCCO[C@H]1COCC[C@H]1[NH3+] 36305929 168172034 /nfs/dbraw/zinc/17/20/34/168172034.db2.gz JLZROIGTYSWPMG-SFYZADRCSA-N 1 0 175.228 -0.234 50 0 in-vitro ABAARO COCCOc1cc(C[NH3+])ncn1 98214031 168172107 /nfs/dbraw/zinc/17/21/07/168172107.db2.gz LKRRFKIROULRBI-UHFFFAOYSA-N 1 0 183.211 -0.040 50 0 ABAARO COCCO[C@H]1COCC[C@@H]1[NH3+] 36305924 168172145 /nfs/dbraw/zinc/17/21/45/168172145.db2.gz JLZROIGTYSWPMG-YUMQZZPRSA-N 1 0 175.228 -0.234 50 0 in-vitro ABAARO COCCO[C@@H]1COCC[C@@H]1[NH3+] 36305921 168172300 /nfs/dbraw/zinc/17/23/00/168172300.db2.gz JLZROIGTYSWPMG-JGVFFNPUSA-N 1 0 175.228 -0.234 50 0 in-vitro ABAARO COCC[C@@H]([NH3+])CO 44464146 168172925 /nfs/dbraw/zinc/17/29/25/168172925.db2.gz CXDOZVCBIJMGPS-RXMQYKEDSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COCC[C@@H]([NH3+])COC 59702797 168173426 /nfs/dbraw/zinc/17/34/26/168173426.db2.gz GIOFZLWAYGNGDH-ZCFIWIBFSA-N 1 0 133.191 -0.003 50 0 in-vitro ABAARO COCC[C@@](C)(O)C[NH3+] 45044582 168173996 /nfs/dbraw/zinc/17/39/96/168173996.db2.gz BSKRKNUPHYNKRU-ZCFIWIBFSA-N 1 0 133.191 -0.267 50 0 in-vitro ABAARO COCC[S@](=O)CC[NH3+] 40954912 168174564 /nfs/dbraw/zinc/17/45/64/168174564.db2.gz VESCESDDGIQAMD-VIFPVBQESA-N 1 0 151.231 -0.660 50 0 ABAARO COCC[C@H]([NH3+])COC 59702796 168174680 /nfs/dbraw/zinc/17/46/80/168174680.db2.gz GIOFZLWAYGNGDH-LURJTMIESA-N 1 0 133.191 -0.003 50 0 in-vitro ABAARO COCC[C@](C)(O)C[NH3+] 45044584 168174866 /nfs/dbraw/zinc/17/48/66/168174866.db2.gz BSKRKNUPHYNKRU-LURJTMIESA-N 1 0 133.191 -0.267 50 0 in-vitro ABAARO COCC[C@H]([NH3+])CO 44464145 168175125 /nfs/dbraw/zinc/17/51/25/168175125.db2.gz CXDOZVCBIJMGPS-YFKPBYRVSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COCC[S@@](=O)CC[NH3+] 40954910 168175716 /nfs/dbraw/zinc/17/57/16/168175716.db2.gz VESCESDDGIQAMD-SECBINFHSA-N 1 0 151.231 -0.660 50 0 ABAARO COCCn1cnc(C[NH3+])c1 82522528 168176429 /nfs/dbraw/zinc/17/64/29/168176429.db2.gz KAKYEAGKVYSYKF-UHFFFAOYSA-N 1 0 155.201 -0.012 50 0 ABAARO COCCn1cncc1C[NH3+] 19090177 168176831 /nfs/dbraw/zinc/17/68/31/168176831.db2.gz MDCFCBFPWMFMFQ-UHFFFAOYSA-N 1 0 155.201 -0.012 50 0 in-vitro ABAARO COCCn1cnnc1[C@@H](C)[NH3+] 12401978 168176890 /nfs/dbraw/zinc/17/68/90/168176890.db2.gz HXCYXHDIFPGSHJ-ZCFIWIBFSA-N 1 0 170.216 -0.056 50 0 in-vitro ABAARO COCCc1noc(CC[NH3+])n1 42436238 168176941 /nfs/dbraw/zinc/17/69/41/168176941.db2.gz VXBMCMXQXKCFPY-UHFFFAOYSA-N 1 0 171.200 -0.240 50 0 ABAARO COCCc1noc(C2C[NH2+]C2)n1 86194437 168177247 /nfs/dbraw/zinc/17/72/47/168177247.db2.gz PCNWJBJYXQUGJW-UHFFFAOYSA-N 1 0 183.211 -0.055 50 0 ABAARO COCCn1cnnc1[C@H](C)[NH3+] 12401977 168177248 /nfs/dbraw/zinc/17/72/48/168177248.db2.gz HXCYXHDIFPGSHJ-LURJTMIESA-N 1 0 170.216 -0.056 50 0 in-vitro ABAARO COCCn1cnnc1CC[NH3+] 19090542 168177383 /nfs/dbraw/zinc/17/73/83/168177383.db2.gz UDDWWGUGJHFXFR-UHFFFAOYSA-N 1 0 170.216 -0.574 50 0 ABAARO COCCn1cnnc1C[NH3+] 19090043 168177470 /nfs/dbraw/zinc/17/74/70/168177470.db2.gz UIPCVPREWZXGAE-UHFFFAOYSA-N 1 0 156.189 -0.617 50 0 ABAARO COCCn1cnnc1C1C[NH2+]C1 86194548 168177701 /nfs/dbraw/zinc/17/77/01/168177701.db2.gz WWEYJKSPVLINPP-UHFFFAOYSA-N 1 0 182.227 -0.389 50 0 ABAARO COCOCC(N)=[NH2+] 38995459 168178449 /nfs/dbraw/zinc/17/84/49/168178449.db2.gz DVHAHPUKYBAJMJ-UHFFFAOYSA-N 1 0 118.136 -0.457 50 0 in-vitro ABAARO COC[C@@H](C)[NH3+] 4862149 168178654 /nfs/dbraw/zinc/17/86/54/168178654.db2.gz NXMXETCTWNXSFG-SCSAIBSYSA-N 1 0 89.138 -0.020 50 0 in-vitro ABAARO COCOCCC[NH3+] 104657554 168179643 /nfs/dbraw/zinc/17/96/43/168179643.db2.gz YRYDZRSKAUUQSR-UHFFFAOYSA-N 1 0 119.164 -0.044 50 0 ABAARO COC[C@@H](C)N1CC[NH2+]CC1 22029039 168180200 /nfs/dbraw/zinc/18/02/00/168180200.db2.gz NNFUHFBTNNTORE-MRVPVSSYSA-N 1 0 158.245 -0.074 50 0 in-vitro ABAARO COC[C@@H](C)[NH2+]CC(=O)N(C)C 20041843 168181297 /nfs/dbraw/zinc/18/12/97/168181297.db2.gz NLPQWZBFTYNEKZ-SSDOTTSWSA-N 1 0 174.244 -0.301 50 0 ABAARO COC[C@@H](O)CC[NH3+] 68985050 168182175 /nfs/dbraw/zinc/18/21/75/168182175.db2.gz KYRDOZQCNGHFMM-YFKPBYRVSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COC[C@@H](F)C[NH3+] 107258201 168183141 /nfs/dbraw/zinc/18/31/41/168183141.db2.gz BHXJIJFQIQVXKR-BYPYZUCNSA-N 1 0 107.128 -0.070 50 0 ABAARO COC[C@@H]([NH3+])CCO 68577256 168183329 /nfs/dbraw/zinc/18/33/29/168183329.db2.gz RJJKIMBTZBWVMC-YFKPBYRVSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COC[C@@H](O)C[N@@H+]1CCO[C@H](C)C1 68890993 168183687 /nfs/dbraw/zinc/18/36/87/168183687.db2.gz DQGAAQNHHGZEDK-BDAKNGLRSA-N 1 0 189.255 -0.286 50 0 in-vitro ABAARO COC[C@@H](C[NH3+])OC 59752081 168183839 /nfs/dbraw/zinc/18/38/39/168183839.db2.gz XMSLJZMWPNMEGK-RXMQYKEDSA-N 1 0 119.164 -0.394 50 0 in-vitro ABAARO COC[C@@H](O)C[N@@H+]1CCO[C@@H](C)C1 68890994 168184035 /nfs/dbraw/zinc/18/40/35/168184035.db2.gz DQGAAQNHHGZEDK-IUCAKERBSA-N 1 0 189.255 -0.286 50 0 in-vitro ABAARO COC[C@@H]1C[C@@H](O)C[NH2+]1 104701313 168184772 /nfs/dbraw/zinc/18/47/72/168184772.db2.gz XUEHQBMFCHRSRL-NTSWFWBYSA-N 1 0 131.175 -0.644 50 0 ABAARO COC[C@@](C)([NH3+])CC(=O)OC 72312768 168184779 /nfs/dbraw/zinc/18/47/79/168184779.db2.gz KNTILKYWBGWRCJ-ZETCQYMHSA-N 1 0 161.201 -0.087 50 0 in-vitro ABAARO COC[C@@](C)([NH3+])CO 39628158 168185118 /nfs/dbraw/zinc/18/51/18/168185118.db2.gz XMBFYOWTPIQTEV-YFKPBYRVSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COC[C@@](C)([NH3+])CCO 72295186 168185386 /nfs/dbraw/zinc/18/53/86/168185386.db2.gz OSKKFJANHDTOGL-LURJTMIESA-N 1 0 133.191 -0.267 50 0 in-vitro ABAARO COC[C@@H]1C[C@H](O)C[NH2+]1 118785173 168185541 /nfs/dbraw/zinc/18/55/41/168185541.db2.gz XUEHQBMFCHRSRL-WDSKDSINSA-N 1 0 131.175 -0.644 50 0 ABAARO COC[C@@]1(C(=O)OC)CC[NH2+]C1 145609009 168185646 /nfs/dbraw/zinc/18/56/46/168185646.db2.gz CDHPYWUCTLWZFU-MRVPVSSYSA-N 1 0 173.212 -0.215 50 0 in-vitro ABAARO COC[C@@H]1CC[NH2+]1 95644317 168186166 /nfs/dbraw/zinc/18/61/66/168186166.db2.gz VNRCXZBQRIAHFW-YFKPBYRVSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO COC[C@@](C)(O)C[NH3+] 53199555 168186169 /nfs/dbraw/zinc/18/61/69/168186169.db2.gz XADTUXGTPMQVJD-YFKPBYRVSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COC[C@@]1(C(N)=O)CCC[NH2+]1 115128047 168186217 /nfs/dbraw/zinc/18/62/17/168186217.db2.gz UERJQLSCUANGFE-SSDOTTSWSA-N 1 0 158.201 -0.760 50 0 ABAARO COC[C@H](C)N1CC[NH2+]CC1 22942227 168187158 /nfs/dbraw/zinc/18/71/58/168187158.db2.gz NNFUHFBTNNTORE-QMMMGPOBSA-N 1 0 158.245 -0.074 50 0 in-vitro ABAARO COC[C@H](C)[NH3+] 2572631 168187202 /nfs/dbraw/zinc/18/72/02/168187202.db2.gz NXMXETCTWNXSFG-BYPYZUCNSA-N 1 0 89.138 -0.020 50 0 in-vitro ABAARO COC[C@H](C[NH3+])OC 59752082 168189406 /nfs/dbraw/zinc/18/94/06/168189406.db2.gz XMSLJZMWPNMEGK-YFKPBYRVSA-N 1 0 119.164 -0.394 50 0 in-vitro ABAARO COC[C@H]([NH3+])CCO 68577248 168189545 /nfs/dbraw/zinc/18/95/45/168189545.db2.gz RJJKIMBTZBWVMC-RXMQYKEDSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COC[C@H](C)[NH2+]CC(=O)N(C)C 20041845 168189574 /nfs/dbraw/zinc/18/95/74/168189574.db2.gz NLPQWZBFTYNEKZ-ZETCQYMHSA-N 1 0 174.244 -0.301 50 0 ABAARO COC[C@H](F)C[NH3+] 107258198 168189764 /nfs/dbraw/zinc/18/97/64/168189764.db2.gz BHXJIJFQIQVXKR-SCSAIBSYSA-N 1 0 107.128 -0.070 50 0 ABAARO COC[C@H](O)C[N@@H+]1CCO[C@H](C)C1 238851000 168190779 /nfs/dbraw/zinc/19/07/79/168190779.db2.gz DQGAAQNHHGZEDK-RKDXNWHRSA-N 1 0 189.255 -0.286 50 0 in-vitro ABAARO COC[C@H](O)CC[NH3+] 68985048 168191086 /nfs/dbraw/zinc/19/10/86/168191086.db2.gz KYRDOZQCNGHFMM-RXMQYKEDSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COC[C@H]1CC[NH2+]1 95708142 168191802 /nfs/dbraw/zinc/19/18/02/168191802.db2.gz VNRCXZBQRIAHFW-RXMQYKEDSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO COC[C@H](O)C[N@@H+]1CCO[C@@H](C)C1 225471291 168191816 /nfs/dbraw/zinc/19/18/16/168191816.db2.gz DQGAAQNHHGZEDK-DTWKUNHWSA-N 1 0 189.255 -0.286 50 0 in-vitro ABAARO COC[C@](C)(O)C[NH3+] 53199554 168192216 /nfs/dbraw/zinc/19/22/16/168192216.db2.gz XADTUXGTPMQVJD-RXMQYKEDSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COC[C@]1(C(=O)OC)CC[NH2+]C1 145608800 168192480 /nfs/dbraw/zinc/19/24/80/168192480.db2.gz CDHPYWUCTLWZFU-QMMMGPOBSA-N 1 0 173.212 -0.215 50 0 in-vitro ABAARO COCc1nn[n-]c1C[NH3+] 104601219 168193000 /nfs/dbraw/zinc/19/30/00/168193000.db2.gz ZMMGMUNCYZJEAD-UHFFFAOYSA-N 1 0 142.162 -0.590 50 0 ABAARO COC[C@](C)([NH3+])CCO 72295185 168193106 /nfs/dbraw/zinc/19/31/06/168193106.db2.gz OSKKFJANHDTOGL-ZCFIWIBFSA-N 1 0 133.191 -0.267 50 0 in-vitro ABAARO COC[C@](C)([NH3+])CC(=O)OC 72312767 168193255 /nfs/dbraw/zinc/19/32/55/168193255.db2.gz KNTILKYWBGWRCJ-SSDOTTSWSA-N 1 0 161.201 -0.087 50 0 in-vitro ABAARO COC[C@H]1C[C@H](O)C[NH2+]1 118911721 168193265 /nfs/dbraw/zinc/19/32/65/168193265.db2.gz XUEHQBMFCHRSRL-RITPCOANSA-N 1 0 131.175 -0.644 50 0 ABAARO COC[C@H]1COCC[NH2+]1 67172977 168193480 /nfs/dbraw/zinc/19/34/80/168193480.db2.gz JSKYPBXAHHTFRT-LURJTMIESA-N 1 0 131.175 -0.379 50 0 in-vitro ABAARO COC[C@](C)([NH3+])CO 39628156 168193522 /nfs/dbraw/zinc/19/35/22/168193522.db2.gz XMBFYOWTPIQTEV-RXMQYKEDSA-N 1 0 119.164 -0.658 50 0 in-vitro ABAARO COC[C@H]1C[NH2+]CCO1 34410862 168193617 /nfs/dbraw/zinc/19/36/17/168193617.db2.gz ZPELJYYPPKJKBE-ZCFIWIBFSA-N 1 0 131.175 -0.379 50 0 in-vitro ABAARO COCc1n[nH]c(C[NH3+])n1 61843867 168195952 /nfs/dbraw/zinc/19/59/52/168195952.db2.gz WQRHJVAXXIVWAV-UHFFFAOYSA-N 1 0 142.162 -0.590 50 0 ABAARO COCc1ncc(C[NH3+])c(N)n1 70884109 168196060 /nfs/dbraw/zinc/19/60/60/168196060.db2.gz JGCASAFZYSSRPL-UHFFFAOYSA-N 1 0 168.200 -0.336 50 0 ABAARO COCc1nc2n(n1)C[C@H]([NH3+])CC2 74941995 168196089 /nfs/dbraw/zinc/19/60/89/168196089.db2.gz YSSJLUSRTMOENN-ZCFIWIBFSA-N 1 0 182.227 -0.302 50 0 ABAARO COCc1nc([C@H]2C[NH2+]CCO2)no1 98213672 168196405 /nfs/dbraw/zinc/19/64/05/168196405.db2.gz FCLXAYHXCBXNQI-ZCFIWIBFSA-N 1 0 199.210 -0.123 50 0 ABAARO COCc1nc([C@@H]2C[NH2+]CCO2)no1 98213671 168196609 /nfs/dbraw/zinc/19/66/09/168196609.db2.gz FCLXAYHXCBXNQI-LURJTMIESA-N 1 0 199.210 -0.123 50 0 ABAARO COCc1nc2n(n1)C[C@@H]([NH3+])CC2 74941996 168196756 /nfs/dbraw/zinc/19/67/56/168196756.db2.gz YSSJLUSRTMOENN-LURJTMIESA-N 1 0 182.227 -0.302 50 0 ABAARO COCn1ncnc1N1CC[NH2+]CC1 96032229 168198317 /nfs/dbraw/zinc/19/83/17/168198317.db2.gz QZUOAWLTQDIRCL-UHFFFAOYSA-N 1 0 197.242 -0.708 50 0 in-vitro ABAARO COCc1noc(CC[NH3+])n1 45894246 168198863 /nfs/dbraw/zinc/19/88/63/168198863.db2.gz CWQVVAYZULRJMR-UHFFFAOYSA-N 1 0 157.173 -0.283 50 0 in-vitro ABAARO COCn1ncnc1NCC[NH3+] 216627976 168198883 /nfs/dbraw/zinc/19/88/83/168198883.db2.gz HSJJBEYSMRWTEQ-UHFFFAOYSA-N 1 0 171.204 -0.747 50 0 ABAARO CON(C)CC[NH3+] 20441336 168199750 /nfs/dbraw/zinc/19/97/50/168199750.db2.gz VMWLCTOJEGRNCN-UHFFFAOYSA-N 1 0 104.153 -0.562 50 0 in-vitro ABAARO CON(C)C(=O)[C@@H]1CC=CC[NH2+]1 242548705 168199794 /nfs/dbraw/zinc/19/97/94/168199794.db2.gz LTZKAHQXQTVTPG-ZETCQYMHSA-N 1 0 170.212 -0.076 50 0 ABAARO CON1CC[NH2+]CC1 104704806 168200390 /nfs/dbraw/zinc/20/03/90/168200390.db2.gz DGUWRXBLZVOIFX-UHFFFAOYSA-N 1 0 116.164 -0.547 50 0 in-vitro ABAARO CON(C)C(=O)[C@@H](C)[NH3+] 40859533 168200661 /nfs/dbraw/zinc/20/06/61/168200661.db2.gz FYYCIUWVKMXBFH-SCSAIBSYSA-N 1 0 132.163 -0.647 50 0 in-vitro ABAARO CON(C)CCC[NH3+] 34414063 168201099 /nfs/dbraw/zinc/20/10/99/168201099.db2.gz BCRGFHQZNRQJKA-UHFFFAOYSA-N 1 0 118.180 -0.172 50 0 ABAARO CON1CCC([NH3+])CC1 76572859 168201170 /nfs/dbraw/zinc/20/11/70/168201170.db2.gz UEMPUVPCJIMRCE-UHFFFAOYSA-N 1 0 130.191 -0.029 50 0 ABAARO CONC(=O)C1CC[NH2+]CC1 43830280 168202456 /nfs/dbraw/zinc/20/24/56/168202456.db2.gz KGIYEIDDSYRVMA-UHFFFAOYSA-N 1 0 158.201 -0.336 50 0 in-vitro ABAARO CO[C@@H]1CC[NH2+]C1 14632026 168207149 /nfs/dbraw/zinc/20/71/49/168207149.db2.gz BWRWNUQAQPAYCK-RXMQYKEDSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO CO[C@@H]1CC[NH2+]C[C@@H]1O 261506722 168207163 /nfs/dbraw/zinc/20/71/63/168207163.db2.gz AJLZLMULMPUCFT-NTSWFWBYSA-N 1 0 131.175 -0.644 50 0 ABAARO CO[C@@H]1CC[NH2+]C[C@H]1O 253496063 168207169 /nfs/dbraw/zinc/20/71/69/168207169.db2.gz AJLZLMULMPUCFT-PHDIDXHHSA-N 1 0 131.175 -0.644 50 0 ABAARO CO[C@@H]1CN(C)C[C@H]1[NH3+] 96904986 168207925 /nfs/dbraw/zinc/20/79/25/168207925.db2.gz OHPHQGOFOZCOHP-PHDIDXHHSA-N 1 0 130.191 -0.726 50 0 ABAARO CO[C@@H]1CC[NH2+]C[C@@H]1N 211866910 168208160 /nfs/dbraw/zinc/20/81/60/168208160.db2.gz IXDXXQMPGDUEJK-NTSWFWBYSA-N 1 0 130.191 -0.678 50 0 ABAARO CO[C@@H]1CCOC[C@H]1[NH3+] 82411052 168208492 /nfs/dbraw/zinc/20/84/92/168208492.db2.gz CAPZKZHBGFNBHL-PHDIDXHHSA-N 1 0 131.175 -0.251 50 0 ABAARO CO[C@@H]1CC[NH2+]C[C@H]1N 95932489 168208991 /nfs/dbraw/zinc/20/89/91/168208991.db2.gz IXDXXQMPGDUEJK-PHDIDXHHSA-N 1 0 130.191 -0.678 50 0 ABAARO CO[C@@H]1C[NH2+]CCO1 75772402 168209349 /nfs/dbraw/zinc/20/93/49/168209349.db2.gz WODGULJMZNRBMG-YFKPBYRVSA-N 1 0 117.148 -0.421 50 0 in-vitro ABAARO CO[C@@H]1C[C@H]2CNCC[N@@H+]2C1 39080927 168209392 /nfs/dbraw/zinc/20/93/92/168209392.db2.gz ATHHKQMHRWUULC-JGVFFNPUSA-N 1 0 156.229 -0.321 50 0 ABAARO CO[C@@H]1C[NH2+]C[C@@H]1F 110915849 168209509 /nfs/dbraw/zinc/20/95/09/168209509.db2.gz DSXGOKWLUVYZCU-CRCLSJGQSA-N 1 0 119.139 -0.057 50 0 in-vitro ABAARO CO[C@@H]1COC[C@H]1n1cc(C[NH3+])nn1 225520009 168209660 /nfs/dbraw/zinc/20/96/60/168209660.db2.gz DIFOQOVHIIKTLT-HTQZYQBOSA-N 1 0 198.226 -0.677 50 0 ABAARO CO[C@@H]1C[C@@H]2CNCC[N@@H+]2C1 108366699 168209776 /nfs/dbraw/zinc/20/97/76/168209776.db2.gz ATHHKQMHRWUULC-HTQZYQBOSA-N 1 0 156.229 -0.321 50 0 ABAARO CO[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1 17020617 168209803 /nfs/dbraw/zinc/20/98/03/168209803.db2.gz UIWJWFKPPXKEJV-AXMZGBSTSA-N 1 0 161.201 -0.544 50 0 ABAARO CO[C@@H]1C[NH2+]C[C@H]1OC 34364342 168209908 /nfs/dbraw/zinc/20/99/08/168209908.db2.gz CROOPTGQTSCWCM-PHDIDXHHSA-N 1 0 131.175 -0.380 50 0 ABAARO CO[C@@H]1C[C@@H]1[NH3+] 76499610 168210126 /nfs/dbraw/zinc/21/01/26/168210126.db2.gz PHESTWQJVUANKG-IUYQGCFVSA-N 1 0 87.122 -0.268 50 0 ABAARO CO[C@@H]1C[NH2+][C@H](CO)C1 108366092 168210151 /nfs/dbraw/zinc/21/01/51/168210151.db2.gz JUWWYVCNZFCWNH-WDSKDSINSA-N 1 0 131.175 -0.644 50 0 ABAARO CO[C@@H]1COC[C@H]1[NH3+] 62712730 168210215 /nfs/dbraw/zinc/21/02/15/168210215.db2.gz NMZQNYFRBOGYLM-RFZPGFLSSA-N 1 0 117.148 -0.641 50 0 ABAARO CO[C@@H]1COC[C@@H]1[NH3+] 62712727 168210279 /nfs/dbraw/zinc/21/02/79/168210279.db2.gz NMZQNYFRBOGYLM-CRCLSJGQSA-N 1 0 117.148 -0.641 50 0 ABAARO CO[C@@H]1C[C@H]1[NH3+] 76499618 168210317 /nfs/dbraw/zinc/21/03/17/168210317.db2.gz PHESTWQJVUANKG-QWWZWVQMSA-N 1 0 87.122 -0.268 50 0 ABAARO CO[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1 12953481 168210397 /nfs/dbraw/zinc/21/03/97/168210397.db2.gz UIWJWFKPPXKEJV-BWBBJGPYSA-N 1 0 161.201 -0.544 50 0 ABAARO CO[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 77302714 168210463 /nfs/dbraw/zinc/21/04/63/168210463.db2.gz UIWJWFKPPXKEJV-ZTYPAOSTSA-N 1 0 161.201 -0.544 50 0 in-vitro ABAARO CO[C@@H]1COCC[C@@H]1[NH3+] 36305611 168210607 /nfs/dbraw/zinc/21/06/07/168210607.db2.gz OHVYRLNUMZHWIK-NTSWFWBYSA-N 1 0 131.175 -0.251 50 0 in-vitro ABAARO CO[C@@H]1C[NH2+]C[C@H]1F 95743340 168210652 /nfs/dbraw/zinc/21/06/52/168210652.db2.gz DSXGOKWLUVYZCU-RFZPGFLSSA-N 1 0 119.139 -0.057 50 0 ABAARO CO[C@@H]1COCC[C@@H]1C[NH3+] 211859016 168210793 /nfs/dbraw/zinc/21/07/93/168210793.db2.gz HMZCMIDPBAMNKC-RNFRBKRXSA-N 1 0 145.202 -0.003 50 0 ABAARO CO[C@@H]1COCC[C@H]1[NH3+] 36305616 168210797 /nfs/dbraw/zinc/21/07/97/168210797.db2.gz OHVYRLNUMZHWIK-PHDIDXHHSA-N 1 0 131.175 -0.251 50 0 ABAARO CO[C@@H]1C[NH2+][C@H](CN(C)C)C1 40637410 168210840 /nfs/dbraw/zinc/21/08/40/168210840.db2.gz IQISVOXVRFMPPE-YUMQZZPRSA-N 1 0 158.245 -0.075 50 0 ABAARO CO[C@@H]1COCC[C@H]1C[NH3+] 211859092 168210883 /nfs/dbraw/zinc/21/08/83/168210883.db2.gz HMZCMIDPBAMNKC-NKWVEPMBSA-N 1 0 145.202 -0.003 50 0 ABAARO CO[C@@]1(CO)CCC[NH2+]C1 390822010 168211548 /nfs/dbraw/zinc/21/15/48/168211548.db2.gz FZIUENXNKJDWGV-ZETCQYMHSA-N 1 0 145.202 -0.253 50 0 ABAARO CO[C@@]1(C[NH3+])CCOC1 85100045 168212195 /nfs/dbraw/zinc/21/21/95/168212195.db2.gz PCUCXIDTMZRNBR-ZCFIWIBFSA-N 1 0 131.175 -0.249 50 0 in-vitro ABAARO CO[C@H](C)C(N)=[NH2+] 34622804 168212806 /nfs/dbraw/zinc/21/28/06/168212806.db2.gz ITEDVEJYKUPNNY-GSVOUGTGSA-N 1 0 102.137 -0.043 50 0 in-vitro ABAARO CO[C@H](C)C[NH3+] 12137833 168213658 /nfs/dbraw/zinc/21/36/58/168213658.db2.gz UANWURKQKKYIGV-SCSAIBSYSA-N 1 0 89.138 -0.020 50 0 in-vitro ABAARO CO[C@H]1CC[NH2+]C[C@H]1N 211867079 168216261 /nfs/dbraw/zinc/21/62/61/168216261.db2.gz IXDXXQMPGDUEJK-RITPCOANSA-N 1 0 130.191 -0.678 50 0 ABAARO CO[C@H]1CC[NH2+]C1 14632028 168216728 /nfs/dbraw/zinc/21/67/28/168216728.db2.gz BWRWNUQAQPAYCK-YFKPBYRVSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO CO[C@H]1CC[NH2+]C[C@@H]1O 169804468 168217029 /nfs/dbraw/zinc/21/70/29/168217029.db2.gz AJLZLMULMPUCFT-WDSKDSINSA-N 1 0 131.175 -0.644 50 0 ABAARO CO[C@H]1CC[NH2+]C[C@@H]1N 211866989 168217456 /nfs/dbraw/zinc/21/74/56/168217456.db2.gz IXDXXQMPGDUEJK-WDSKDSINSA-N 1 0 130.191 -0.678 50 0 ABAARO CO[C@H]1C[NH2+]C[C@H]1OC 34364340 168218384 /nfs/dbraw/zinc/21/83/84/168218384.db2.gz CROOPTGQTSCWCM-OLQVQODUSA-N 1 0 131.175 -0.380 50 0 ABAARO CO[C@H]1COCC[C@H]1[NH3+] 36305618 168218387 /nfs/dbraw/zinc/21/83/87/168218387.db2.gz OHVYRLNUMZHWIK-RITPCOANSA-N 1 0 131.175 -0.251 50 0 in-vitro ABAARO CO[C@H]1COCC[C@@H]1[NH3+] 36305613 168218538 /nfs/dbraw/zinc/21/85/38/168218538.db2.gz OHVYRLNUMZHWIK-WDSKDSINSA-N 1 0 131.175 -0.251 50 0 in-vitro ABAARO CO[C@H]1C[NH2+]C[C@H]1F 117280044 168218575 /nfs/dbraw/zinc/21/85/75/168218575.db2.gz DSXGOKWLUVYZCU-UHNVWZDZSA-N 1 0 119.139 -0.057 50 0 ABAARO CO[C@H]1C[NH2+]C[C@@H]1OC 34364341 168218625 /nfs/dbraw/zinc/21/86/25/168218625.db2.gz CROOPTGQTSCWCM-WDSKDSINSA-N 1 0 131.175 -0.380 50 0 ABAARO CO[C@H]1C[NH2+][C@H](c2nncn2C)C1 54497568 168218892 /nfs/dbraw/zinc/21/88/92/168218892.db2.gz MIGDXZXCZLGNHN-RQJHMYQMSA-N 1 0 182.227 -0.136 50 0 ABAARO CO[C@H]1COC[C@@H]1[NH3+] 21953277 168218947 /nfs/dbraw/zinc/21/89/47/168218947.db2.gz NMZQNYFRBOGYLM-WHFBIAKZSA-N 1 0 117.148 -0.641 50 0 ABAARO CO[C@H]1C[NH2+][C@H](c2nnc[nH]2)C1 42041051 168219084 /nfs/dbraw/zinc/21/90/84/168219084.db2.gz BVJIJBWVLUAIHX-RITPCOANSA-N 1 0 168.200 -0.146 50 0 ABAARO CO[C@H]1CCOC[C@H]1[NH3+] 82411053 168219098 /nfs/dbraw/zinc/21/90/98/168219098.db2.gz CAPZKZHBGFNBHL-RITPCOANSA-N 1 0 131.175 -0.251 50 0 ABAARO CO[C@H]1COC[C@H]1[NH3+] 62712731 168219122 /nfs/dbraw/zinc/21/91/22/168219122.db2.gz NMZQNYFRBOGYLM-UHNVWZDZSA-N 1 0 117.148 -0.641 50 0 ABAARO CO[C@H]1COCC[C@@H]1C[NH3+] 104582957 168219151 /nfs/dbraw/zinc/21/91/51/168219151.db2.gz HMZCMIDPBAMNKC-RQJHMYQMSA-N 1 0 145.202 -0.003 50 0 ABAARO CO[C@H]1COCC[C@H]1C[NH3+] 118278595 168219196 /nfs/dbraw/zinc/21/91/96/168219196.db2.gz HMZCMIDPBAMNKC-BQBZGAKWSA-N 1 0 145.202 -0.003 50 0 ABAARO CO[C@H]1C[NH2+]CCO1 75772403 168219214 /nfs/dbraw/zinc/21/92/14/168219214.db2.gz WODGULJMZNRBMG-RXMQYKEDSA-N 1 0 117.148 -0.421 50 0 in-vitro ABAARO CO[C@H]1C[NH2+]C[C@@H]1F 95644316 168219528 /nfs/dbraw/zinc/21/95/28/168219528.db2.gz DSXGOKWLUVYZCU-WHFBIAKZSA-N 1 0 119.139 -0.057 50 0 in-vitro ABAARO CO[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1 6066912 168219844 /nfs/dbraw/zinc/21/98/44/168219844.db2.gz UIWJWFKPPXKEJV-YTLHQDLWSA-N 1 0 161.201 -0.544 50 0 in-vitro ABAARO CO[C@H]1C[C@H]1[NH3+] 76499622 168220451 /nfs/dbraw/zinc/22/04/51/168220451.db2.gz PHESTWQJVUANKG-DMTCNVIQSA-N 1 0 87.122 -0.268 50 0 ABAARO CO[C@H]1C[C@@H]1[NH3+] 76499617 168220534 /nfs/dbraw/zinc/22/05/34/168220534.db2.gz PHESTWQJVUANKG-IMJSIDKUSA-N 1 0 87.122 -0.268 50 0 ABAARO CO[C@]1(CO)CCC[NH2+]C1 390822009 168221709 /nfs/dbraw/zinc/22/17/09/168221709.db2.gz FZIUENXNKJDWGV-SSDOTTSWSA-N 1 0 145.202 -0.253 50 0 ABAARO CO[C@]1(C[NH3+])CCOC1 85100043 168222455 /nfs/dbraw/zinc/22/24/55/168222455.db2.gz PCUCXIDTMZRNBR-LURJTMIESA-N 1 0 131.175 -0.249 50 0 in-vitro ABAARO COc1cc(C[NH3+])ncn1 83267585 168233644 /nfs/dbraw/zinc/23/36/44/168233644.db2.gz GAQOJPOWNPLPHR-UHFFFAOYSA-N 1 0 139.158 -0.056 50 0 ABAARO COc1cc(C[NH3+])[nH]n1 39095900 168234110 /nfs/dbraw/zinc/23/41/10/168234110.db2.gz TZEXSXCPVJBLFB-UHFFFAOYSA-N 1 0 127.147 -0.123 50 0 ABAARO COc1cc(OC)nc(C[NH3+])n1 20442984 168238977 /nfs/dbraw/zinc/23/89/77/168238977.db2.gz QRBXXPQJEYKYKQ-UHFFFAOYSA-N 1 0 169.184 -0.048 50 0 ABAARO COc1cc(OC)[nH+]c(NN)n1 34304363 168239630 /nfs/dbraw/zinc/23/96/30/168239630.db2.gz ZKILCAADKPWDID-UHFFFAOYSA-N 1 0 170.172 -0.221 50 0 ABAARO COc1cc[nH]c(=O)c1C[NH3+] 83339592 168242963 /nfs/dbraw/zinc/24/29/63/168242963.db2.gz VMROQIJUGARSEE-UHFFFAOYSA-N 1 0 154.169 -0.158 50 0 ABAARO COc1ccc(C[NH3+])nn1 51523636 168251132 /nfs/dbraw/zinc/25/11/32/168251132.db2.gz OJJIBQJQYBAKQH-UHFFFAOYSA-N 1 0 139.158 -0.056 50 0 ABAARO COC1CNCC[NH2+]C1 64034130 168147650 /nfs/dbraw/zinc/14/76/50/168147650.db2.gz MZLRLEGPIKZPLU-UHFFFAOYSA-N 1 0 130.191 -0.806 50 0 in-vitro ABAARO COC1C[NH2+]C1 2547923 168147805 /nfs/dbraw/zinc/14/78/05/168147805.db2.gz AVPAYFOQPGPSCC-UHFFFAOYSA-N 1 0 87.122 -0.395 50 0 in-vitro ABAARO COc1ccc2nnc(C[NH3+])n2n1 84233748 168267093 /nfs/dbraw/zinc/26/70/93/168267093.db2.gz WQYXENOQBPTBAC-UHFFFAOYSA-N 1 0 179.183 -0.408 50 0 ABAARO COc1cnc(C[NH3+])nc1 107115478 168279313 /nfs/dbraw/zinc/27/93/13/168279313.db2.gz BPIGULHINMINAD-UHFFFAOYSA-N 1 0 139.158 -0.056 50 0 ABAARO COc1ccnc(CC[NH3+])n1 63046499 168279813 /nfs/dbraw/zinc/27/98/13/168279813.db2.gz JNGLFUNIUKIGHZ-UHFFFAOYSA-N 1 0 153.185 -0.014 50 0 ABAARO COc1ccnc(C[NH3+])n1 83267579 168279948 /nfs/dbraw/zinc/27/99/48/168279948.db2.gz NDBSWKMPQRFLQA-UHFFFAOYSA-N 1 0 139.158 -0.056 50 0 in-vitro ABAARO COc1cnc(C[NH3+])cn1 70581452 168280228 /nfs/dbraw/zinc/28/02/28/168280228.db2.gz FUWCQMCZXDHMKH-UHFFFAOYSA-N 1 0 139.158 -0.056 50 0 ABAARO COc1cc[nH+]c(NN)n1 330579 168280409 /nfs/dbraw/zinc/28/04/09/168280409.db2.gz HXQPYFMXCAIHAB-UHFFFAOYSA-N 1 0 140.146 -0.229 50 0 in-vitro ABAARO COc1cncc(C[NH3+])n1 78725128 168281806 /nfs/dbraw/zinc/28/18/06/168281806.db2.gz MIHLPTOONCZPHD-UHFFFAOYSA-N 1 0 139.158 -0.056 50 0 ABAARO COc1coc([C@H](O)C[NH3+])cc1=O 4408311 168282589 /nfs/dbraw/zinc/28/25/89/168282589.db2.gz GYHQJZSXIUYKPQ-ZCFIWIBFSA-N 1 0 185.179 -0.360 50 0 ABAARO COc1coc([C@@H](O)C[NH3+])cc1=O 4419517 168283259 /nfs/dbraw/zinc/28/32/59/168283259.db2.gz GYHQJZSXIUYKPQ-LURJTMIESA-N 1 0 185.179 -0.360 50 0 ABAARO COc1ncc(C[NH3+])cn1 20446307 168286448 /nfs/dbraw/zinc/28/64/48/168286448.db2.gz WQGGCEDSKVDHPQ-UHFFFAOYSA-N 1 0 139.158 -0.056 50 0 in-vitro ABAARO COc1ncc(CC[NH3+])cn1 44372009 168287113 /nfs/dbraw/zinc/28/71/13/168287113.db2.gz JYVDDHHGTANDEG-UHFFFAOYSA-N 1 0 153.185 -0.014 50 0 ABAARO COc1ncnc(OC)c1C[NH3+] 32629443 168288032 /nfs/dbraw/zinc/28/80/32/168288032.db2.gz HWSNTMODDYZABZ-UHFFFAOYSA-N 1 0 169.184 -0.048 50 0 ABAARO COc1nccc(C[NH3+])n1 72206915 168288201 /nfs/dbraw/zinc/28/82/01/168288201.db2.gz WDGIZDYDCQXBDL-UHFFFAOYSA-N 1 0 139.158 -0.056 50 0 in-vitro ABAARO COc1nccnc1C[NH3+] 54378378 168288338 /nfs/dbraw/zinc/28/83/38/168288338.db2.gz QCMZSBXFOKZBMU-UHFFFAOYSA-N 1 0 139.158 -0.056 50 0 ABAARO COc1nn(C)cc1C[NH3+] 82848577 168289326 /nfs/dbraw/zinc/28/93/26/168289326.db2.gz MGDACALOFCAYGF-UHFFFAOYSA-N 1 0 141.174 -0.113 50 0 ABAARO COn1cc[n+](OC)c1C 43215013 168290886 /nfs/dbraw/zinc/29/08/86/168290886.db2.gz UZHFEDQOACUXGG-UHFFFAOYSA-N 1 0 143.166 -0.799 50 0 ABAARO CS(=O)(=O)N1CCC[C@H](C[NH3+])C1 19093320 168291252 /nfs/dbraw/zinc/29/12/52/168291252.db2.gz LBPIQDBVEKSDQZ-SSDOTTSWSA-N 1 0 192.284 -0.383 50 0 ABAARO CS(=O)(=O)N1CCC[NH2+]CC1 12505563 168291356 /nfs/dbraw/zinc/29/13/56/168291356.db2.gz HWXMTJPGLBLECG-UHFFFAOYSA-N 1 0 178.257 -0.759 50 0 in-vitro ABAARO CS(=O)(=O)N1CCCC[C@H]1C[NH3+] 44555945 168291363 /nfs/dbraw/zinc/29/13/63/168291363.db2.gz IRLBUQCQAXJMSX-ZETCQYMHSA-N 1 0 192.284 -0.241 50 0 in-vitro ABAARO CS(=O)(=O)CCC[NH3+] 14593757 168291393 /nfs/dbraw/zinc/29/13/93/168291393.db2.gz QUYFSHOLLKVPGX-UHFFFAOYSA-N 1 0 137.204 -0.620 50 0 in-vitro ABAARO CS(=O)(=O)N1CCC[C@@H]([NH3+])C1 19874264 168291445 /nfs/dbraw/zinc/29/14/45/168291445.db2.gz POTVOTFGDLUIQC-ZCFIWIBFSA-N 1 0 178.257 -0.631 50 0 in-vitro ABAARO CS(=O)(=O)C[C@H]1CCC[NH2+]1 69606681 168291452 /nfs/dbraw/zinc/29/14/52/168291452.db2.gz VAVPZFZZRHYBLR-ZCFIWIBFSA-N 1 0 163.242 -0.217 50 0 ABAARO CS(=O)(=O)C1CC[NH2+]CC1 40450035 168291458 /nfs/dbraw/zinc/29/14/58/168291458.db2.gz XKWZLZLVNFUCBL-UHFFFAOYSA-N 1 0 163.242 -0.217 50 0 in-vitro ABAARO CS(=O)(=O)CCSC(N)=[NH2+] 4015737 168291470 /nfs/dbraw/zinc/29/14/70/168291470.db2.gz UKENHBNVFOZTEU-UHFFFAOYSA-N 1 0 182.270 -0.342 50 0 ABAARO CS(=O)(=O)N1CCCC[C@@H]1C[NH3+] 44555942 168291567 /nfs/dbraw/zinc/29/15/67/168291567.db2.gz IRLBUQCQAXJMSX-SSDOTTSWSA-N 1 0 192.284 -0.241 50 0 in-vitro ABAARO CS(=O)(=O)C1(C[NH3+])CCC1 52788904 168291596 /nfs/dbraw/zinc/29/15/96/168291596.db2.gz UXENEQXPIJMSQF-UHFFFAOYSA-N 1 0 163.242 -0.088 50 0 in-vitro ABAARO CS(=O)(=O)C[C@@H]1CC[NH2+]1 217749729 168291825 /nfs/dbraw/zinc/29/18/25/168291825.db2.gz DMRXNIZVTJEZHD-YFKPBYRVSA-N 1 0 149.215 -0.607 50 0 ABAARO CS(=O)(=O)C[C@H]1CC[NH2+]C1 84303493 168291905 /nfs/dbraw/zinc/29/19/05/168291905.db2.gz PBRSYKJTZSFOIQ-LURJTMIESA-N 1 0 163.242 -0.360 50 0 in-vitro ABAARO CS(=O)(=O)C[C@@H]1CC[NH2+]C1 84303488 168291961 /nfs/dbraw/zinc/29/19/61/168291961.db2.gz PBRSYKJTZSFOIQ-ZCFIWIBFSA-N 1 0 163.242 -0.360 50 0 in-vitro ABAARO CS(=O)(=O)N1CCC[C@@H]1C[NH3+] 82591546 168291978 /nfs/dbraw/zinc/29/19/78/168291978.db2.gz RYZYXPKYSJEBDD-ZCFIWIBFSA-N 1 0 178.257 -0.631 50 0 in-vitro ABAARO CS(=O)(=O)C1(C[NH3+])CCOCC1 52788900 168292016 /nfs/dbraw/zinc/29/20/16/168292016.db2.gz RJIQMOPCHKCLJF-UHFFFAOYSA-N 1 0 193.268 -0.461 50 0 in-vitro ABAARO CS(=O)(=O)C1C[NH2+]C1 44682100 168292131 /nfs/dbraw/zinc/29/21/31/168292131.db2.gz CUSQXAPAQNXLMS-UHFFFAOYSA-N 1 0 135.188 -0.997 50 0 in-vitro ABAARO CS(=O)(=O)CC[NH2+]C1CC1 37489563 168292260 /nfs/dbraw/zinc/29/22/60/168292260.db2.gz CZELEQBIQIGLCK-UHFFFAOYSA-N 1 0 163.242 -0.217 50 0 in-vitro ABAARO CS(=O)(=O)N1CCC([NH3+])CC1 12354183 168292271 /nfs/dbraw/zinc/29/22/71/168292271.db2.gz FLQSRSQNICPZIH-UHFFFAOYSA-N 1 0 178.257 -0.631 50 0 in-vitro ABAARO CS(=O)(=O)C1(C[NH3+])CC1 52788903 168292284 /nfs/dbraw/zinc/29/22/84/168292284.db2.gz TZIMDZUAEJJJRT-UHFFFAOYSA-N 1 0 149.215 -0.478 50 0 in-vitro ABAARO CS(=O)(=O)N1CC[C@@H](C[NH3+])C1 50246492 168292288 /nfs/dbraw/zinc/29/22/88/168292288.db2.gz LQERHHJDFKVWEH-LURJTMIESA-N 1 0 178.257 -0.773 50 0 ABAARO CS(=O)(=O)N1CCC[C@H]([NH3+])C1 19874266 168292334 /nfs/dbraw/zinc/29/23/34/168292334.db2.gz POTVOTFGDLUIQC-LURJTMIESA-N 1 0 178.257 -0.631 50 0 in-vitro ABAARO CS(=O)(=O)CC1(C[NH3+])CC1 72266679 168292449 /nfs/dbraw/zinc/29/24/49/168292449.db2.gz CXSIZQVBSMJFBG-UHFFFAOYSA-N 1 0 163.242 -0.230 50 0 in-vitro ABAARO CS(=O)(=O)CCCC[NH3+] 3652697 168292516 /nfs/dbraw/zinc/29/25/16/168292516.db2.gz JBCXLECUHIZQBB-UHFFFAOYSA-N 1 0 151.231 -0.230 50 0 ABAARO CS(=O)(=O)N1CCC(C[NH3+])CC1 20182548 168292569 /nfs/dbraw/zinc/29/25/69/168292569.db2.gz IMGMCBHZBZUFDW-UHFFFAOYSA-N 1 0 192.284 -0.383 50 0 in-vitro ABAARO CS(=O)(=O)CCOCC[NH3+] 51864076 168292572 /nfs/dbraw/zinc/29/25/72/168292572.db2.gz JHBSUKGHWSSTBF-UHFFFAOYSA-N 1 0 167.230 -0.994 50 0 in-vitro ABAARO CS(=O)(=O)N1CCC[C@@H](C[NH3+])C1 19093318 168292649 /nfs/dbraw/zinc/29/26/49/168292649.db2.gz LBPIQDBVEKSDQZ-ZETCQYMHSA-N 1 0 192.284 -0.383 50 0 ABAARO CS(=O)(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 61883901 168292813 /nfs/dbraw/zinc/29/28/13/168292813.db2.gz OXDGVVQFGUAOIK-RNFRBKRXSA-N 1 0 192.284 -0.337 50 0 ABAARO CS(=O)(=O)NC[C@@H]1CCCC[NH2+]1 12879643 168292834 /nfs/dbraw/zinc/29/28/34/168292834.db2.gz RLDATXAEQVWQGQ-ZETCQYMHSA-N 1 0 192.284 -0.322 50 0 in-vitro ABAARO CS(=O)(=O)N1CC[C@H](C[NH3+])C1 50246491 168292840 /nfs/dbraw/zinc/29/28/40/168292840.db2.gz LQERHHJDFKVWEH-ZCFIWIBFSA-N 1 0 178.257 -0.773 50 0 ABAARO CS(=O)(=O)NC1CC([NH3+])C1 36265934 168292936 /nfs/dbraw/zinc/29/29/36/168292936.db2.gz PCNSOMQTRPPJJV-UHFFFAOYSA-N 1 0 164.230 -0.975 50 0 in-vitro ABAARO CS(=O)(=O)NC[C@@H]1CCC[NH2+]C1 4298643 168292973 /nfs/dbraw/zinc/29/29/73/168292973.db2.gz ITCJEUVIMIGZIY-SSDOTTSWSA-N 1 0 192.284 -0.465 50 0 in-vitro ABAARO CS(=O)(=O)NC[C@H]1CCCC[NH2+]1 12879648 168293258 /nfs/dbraw/zinc/29/32/58/168293258.db2.gz RLDATXAEQVWQGQ-SSDOTTSWSA-N 1 0 192.284 -0.322 50 0 in-vitro ABAARO CS(=O)(=O)NC[C@H]1CCC[NH2+]C1 4298644 168293283 /nfs/dbraw/zinc/29/32/83/168293283.db2.gz ITCJEUVIMIGZIY-ZETCQYMHSA-N 1 0 192.284 -0.465 50 0 in-vitro ABAARO CS(=O)(=O)NC1CC[NH2+]CC1 88240338 168293322 /nfs/dbraw/zinc/29/33/22/168293322.db2.gz NAEICDPYHCEZMG-UHFFFAOYSA-N 1 0 178.257 -0.712 50 0 in-vitro ABAARO CS(=O)(=O)NC[C@H]1CCC[C@H]1[NH3+] 84234712 168293344 /nfs/dbraw/zinc/29/33/44/168293344.db2.gz ATCOOJGABYXGAH-RNFRBKRXSA-N 1 0 192.284 -0.337 50 0 in-vitro ABAARO CS(=O)(=O)NCC[NH2+]C1CC1 54267204 168293367 /nfs/dbraw/zinc/29/33/67/168293367.db2.gz DXSDGRVBPDSAIO-UHFFFAOYSA-N 1 0 178.257 -0.712 50 0 ABAARO CS(=O)(=O)[C@@H]1CC[NH2+]C1 2386734 168293464 /nfs/dbraw/zinc/29/34/64/168293464.db2.gz XCEGFNRUBBVHJT-RXMQYKEDSA-N 1 0 149.215 -0.607 50 0 in-vitro ABAARO CS(=O)(=O)NC[C@@H]1CC[NH2+]C1 86336166 168293467 /nfs/dbraw/zinc/29/34/67/168293467.db2.gz PCAPUMJQKJGNGT-ZCFIWIBFSA-N 1 0 178.257 -0.855 50 0 ABAARO CS(=O)(=O)NC[C@@H]1CCC[C@H]1[NH3+] 84234702 168293605 /nfs/dbraw/zinc/29/36/05/168293605.db2.gz ATCOOJGABYXGAH-NKWVEPMBSA-N 1 0 192.284 -0.337 50 0 in-vitro ABAARO CS(=O)(=O)N[C@@H]1CCCC[C@H]1[NH3+] 38049969 168293709 /nfs/dbraw/zinc/29/37/09/168293709.db2.gz QSISIEZCYJFVIK-RNFRBKRXSA-N 1 0 192.284 -0.195 50 0 ABAARO CS(=O)(=O)N[C@H]1CCC[C@H]1C[NH3+] 61883905 168293752 /nfs/dbraw/zinc/29/37/52/168293752.db2.gz OXDGVVQFGUAOIK-BQBZGAKWSA-N 1 0 192.284 -0.337 50 0 ABAARO CS(=O)(=O)N[C@@H]1CCC[C@H]1C[NH3+] 61883904 168293793 /nfs/dbraw/zinc/29/37/93/168293793.db2.gz OXDGVVQFGUAOIK-NKWVEPMBSA-N 1 0 192.284 -0.337 50 0 ABAARO CS(=O)(=O)N[C@H]1CCC[NH2+]C1 19265864 168293887 /nfs/dbraw/zinc/29/38/87/168293887.db2.gz DHGIQFYIIZOGKF-LURJTMIESA-N 1 0 178.257 -0.712 50 0 in-vitro ABAARO CS(=O)(=O)[C@@H]1CCC[NH2+]C1 19487614 168293921 /nfs/dbraw/zinc/29/39/21/168293921.db2.gz PBJLJPZGBKCUKM-ZCFIWIBFSA-N 1 0 163.242 -0.217 50 0 in-vitro ABAARO CS(=O)(=O)NC[C@H]1CC[NH2+]C1 86336168 168293983 /nfs/dbraw/zinc/29/39/83/168293983.db2.gz PCAPUMJQKJGNGT-LURJTMIESA-N 1 0 178.257 -0.855 50 0 ABAARO CS(=O)(=O)[C@H]1C[C@@H]([NH3+])C1 101725122 168294011 /nfs/dbraw/zinc/29/40/11/168294011.db2.gz NSBUFVLBFVLDPH-URHBZAFASA-N 1 0 149.215 -0.479 50 0 ABAARO CS(=O)(=O)N1C[C@@H]2CC[NH2+][C@@H]2C1 36284745 168294020 /nfs/dbraw/zinc/29/40/20/168294020.db2.gz XHZHTHMVWASTSE-NKWVEPMBSA-N 1 0 190.268 -0.760 50 0 ABAARO CS(=O)(=O)NCC1CC[NH2+]CC1 4298645 168294023 /nfs/dbraw/zinc/29/40/23/168294023.db2.gz LULUGSQUPICPQM-UHFFFAOYSA-N 1 0 192.284 -0.465 50 0 in-vitro ABAARO CS(=O)(=O)NC[C@@H]1CCC[C@@H]1[NH3+] 84234692 168294098 /nfs/dbraw/zinc/29/40/98/168294098.db2.gz ATCOOJGABYXGAH-BQBZGAKWSA-N 1 0 192.284 -0.337 50 0 in-vitro ABAARO CS(=O)(=O)NC1CCC([NH3+])CC1 36880769 168294109 /nfs/dbraw/zinc/29/41/09/168294109.db2.gz ILBSHRGPVFXDTH-UHFFFAOYSA-N 1 0 192.284 -0.195 50 0 in-vitro ABAARO CS(=O)(=O)N[C@H]1CCC[C@@H]1C[NH3+] 61883902 168294173 /nfs/dbraw/zinc/29/41/73/168294173.db2.gz OXDGVVQFGUAOIK-RQJHMYQMSA-N 1 0 192.284 -0.337 50 0 ABAARO CS(=O)(=O)NC[C@H]1CCC[C@@H]1[NH3+] 84234697 168294250 /nfs/dbraw/zinc/29/42/50/168294250.db2.gz ATCOOJGABYXGAH-RQJHMYQMSA-N 1 0 192.284 -0.337 50 0 in-vitro ABAARO CS(=O)(=O)N[C@@H]1CCC[NH2+]C1 19265862 168294401 /nfs/dbraw/zinc/29/44/01/168294401.db2.gz DHGIQFYIIZOGKF-ZCFIWIBFSA-N 1 0 178.257 -0.712 50 0 in-vitro ABAARO CS(=O)(=O)[C@H]1C[C@H]([NH3+])C1 101787638 168294585 /nfs/dbraw/zinc/29/45/85/168294585.db2.gz NSBUFVLBFVLDPH-SYDPRGILSA-N 1 0 149.215 -0.479 50 0 ABAARO CS(=O)(=O)c1ccc(C[NH3+])nc1 71863738 168294636 /nfs/dbraw/zinc/29/46/36/168294636.db2.gz XEHNFWVIZMCCBK-UHFFFAOYSA-N 1 0 186.236 -0.056 50 0 in-vitro ABAARO CS(=O)(=O)[C@H]1CCC[NH2+]C1 19487616 168294770 /nfs/dbraw/zinc/29/47/70/168294770.db2.gz PBJLJPZGBKCUKM-LURJTMIESA-N 1 0 163.242 -0.217 50 0 in-vitro ABAARO CS(=O)(=O)[C@H]1CC[NH2+]C1 14807529 168295191 /nfs/dbraw/zinc/29/51/91/168295191.db2.gz XCEGFNRUBBVHJT-YFKPBYRVSA-N 1 0 149.215 -0.607 50 0 in-vitro ABAARO CS(=O)(=O)c1ncccc1C[NH3+] 82635876 168295533 /nfs/dbraw/zinc/29/55/33/168295533.db2.gz PFLNKAQXGHKWTM-UHFFFAOYSA-N 1 0 186.236 -0.056 50 0 ABAARO CSCC[C@@H]([NH3+])C(N)=O 4556946 168302418 /nfs/dbraw/zinc/30/24/18/168302418.db2.gz GSYTVXOARWSQSV-SCSAIBSYSA-N 1 0 148.231 -0.448 50 0 in-vitro ABAARO CSCC[C@H]([NH3+])C(N)=O 2579082 168302788 /nfs/dbraw/zinc/30/27/88/168302788.db2.gz GSYTVXOARWSQSV-BYPYZUCNSA-N 1 0 148.231 -0.448 50 0 in-vitro ABAARO CSc1nc(C[NH3+])cc(=O)[nH]1 26441320 168314714 /nfs/dbraw/zinc/31/47/14/168314714.db2.gz BJVVQDSUVDFVHA-UHFFFAOYSA-N 1 0 171.225 -0.050 50 0 in-vitro ABAARO CSc1nc(N)c(N)c(N)[nH+]1 1595887 168314964 /nfs/dbraw/zinc/31/49/64/168314964.db2.gz CTHYWCCCVXWRCA-UHFFFAOYSA-N 1 0 171.229 -0.055 50 0 ABAARO CSc1nnc(C[NH3+])n1C 26479705 168317493 /nfs/dbraw/zinc/31/74/93/168317493.db2.gz YZCPJPQTEZINTH-UHFFFAOYSA-N 1 0 158.230 -0.004 50 0 in-vitro ABAARO C[C@@H](C(=O)NC1CC1)N1CC[NH2+]CC1 19976872 168326077 /nfs/dbraw/zinc/32/60/77/168326077.db2.gz LNIKQZSKGDWGHM-QMMMGPOBSA-N 1 0 197.282 -0.441 50 0 ABAARO C[C@@H](C(=O)[O-])[NH+]1CCC([NH3+])CC1 42304997 168327162 /nfs/dbraw/zinc/32/71/62/168327162.db2.gz YJZXVJBQLDMQMN-LURJTMIESA-N 1 0 172.228 -0.117 50 0 ABAARO C[C@@H](C(N)=O)[NH+](C)C 39602774 168330535 /nfs/dbraw/zinc/33/05/35/168330535.db2.gz MBKGOQHJIPZMEP-BYPYZUCNSA-N 1 0 116.164 -0.578 50 0 ABAARO C[C@@H](C[NH3+])CCO 62152668 168343389 /nfs/dbraw/zinc/34/33/89/168343389.db2.gz QZSYAXJCRMECOT-RXMQYKEDSA-N 1 0 103.165 -0.036 50 0 in-vitro ABAARO C[C@@H](C[NH3+])CO 2530282 168343457 /nfs/dbraw/zinc/34/34/57/168343457.db2.gz FVXBTPGZQMNAEZ-BYPYZUCNSA-N 1 0 89.138 -0.427 50 0 in-vitro ABAARO C[C@@H](C[NH3+])N(C)C 19794303 168343772 /nfs/dbraw/zinc/34/37/72/168343772.db2.gz WNLWBCIUNCAMPH-YFKPBYRVSA-N 1 0 102.181 -0.105 50 0 in-vitro ABAARO C[C@@H](C[NH3+])CN1CCOCC1 11804627 168343781 /nfs/dbraw/zinc/34/37/81/168343781.db2.gz GPXXXZSVLBMZPW-QMMMGPOBSA-N 1 0 158.245 -0.087 50 0 in-vitro ABAARO C[C@@H](C[NH3+])N1CCOCC1 19735757 168344599 /nfs/dbraw/zinc/34/45/99/168344599.db2.gz PKTHUBCDDJVKKA-ZETCQYMHSA-N 1 0 144.218 -0.334 50 0 in-vitro ABAARO C[C@@H](C[NH3+])S(C)(=O)=O 58035895 168344984 /nfs/dbraw/zinc/34/49/84/168344984.db2.gz PXTJZUBIUFLKMD-BYPYZUCNSA-N 1 0 137.204 -0.622 50 0 in-vitro ABAARO C[C@@H](C[NH3+])[S@](C)=O 83255017 168345202 /nfs/dbraw/zinc/34/52/02/168345202.db2.gz VXVFSJAEHAWYBO-MHTLYPKNSA-N 1 0 121.205 -0.288 50 0 in-vitro ABAARO C[C@@H](C[NH3+])[S@@](C)=O 83255021 168345241 /nfs/dbraw/zinc/34/52/41/168345241.db2.gz VXVFSJAEHAWYBO-FFWSUHOLSA-N 1 0 121.205 -0.288 50 0 in-vitro ABAARO C[C@@H](C[NH3+])OCCO 71773182 168345838 /nfs/dbraw/zinc/34/58/38/168345838.db2.gz RMILBTDWDZXYPR-YFKPBYRVSA-N 1 0 119.164 -0.658 50 0 ABAARO C[C@@H](C[NH3+])c1nncn1C 47975240 168346329 /nfs/dbraw/zinc/34/63/29/168346329.db2.gz JGGUUJRQUZZUIB-YFKPBYRVSA-N 1 0 140.190 -0.123 50 0 in-vitro ABAARO C[C@@H](C[NH3+])n1cncn1 4502563 168347220 /nfs/dbraw/zinc/34/72/20/168347220.db2.gz ZDGKUKFHKBGSDZ-YFKPBYRVSA-N 1 0 126.163 -0.202 50 0 in-vitro ABAARO C[C@@H](CO)CC[NH3+] 2506652 168348039 /nfs/dbraw/zinc/34/80/39/168348039.db2.gz DUAXLVGFFDFSAG-RXMQYKEDSA-N 1 0 103.165 -0.036 50 0 in-vitro ABAARO C[C@@H](CO)C[NH+]1CCOCC1 12383499 168348465 /nfs/dbraw/zinc/34/84/65/168348465.db2.gz YZQLKGGGHTXJDE-MRVPVSSYSA-N 1 0 159.229 -0.053 50 0 in-vitro ABAARO C[C@@H](CO)C[NH+]1CCN(C)CC1 96341711 168349351 /nfs/dbraw/zinc/34/93/51/168349351.db2.gz QUHRDEWRRRJDME-SECBINFHSA-N 1 0 172.272 -0.138 50 0 ABAARO C[C@@H](CO)N1CCC[NH2+]CC1 38117459 168349831 /nfs/dbraw/zinc/34/98/31/168349831.db2.gz AOFFRJDGKFITLJ-QMMMGPOBSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO C[C@@H](CO)[NH+](C)[C@@H](C)CO 6020792 168349964 /nfs/dbraw/zinc/34/99/64/168349964.db2.gz AOEMTQGYLIGXQM-BQBZGAKWSA-N 1 0 147.218 -0.320 50 0 ABAARO C[C@@H](CO)[NH2+]C[C@@H](C)O 33975135 168350055 /nfs/dbraw/zinc/35/00/55/168350055.db2.gz KNMBQWZVFYSZCC-NTSWFWBYSA-N 1 0 133.191 -0.662 50 0 in-vitro ABAARO C[C@@H](CO)[NH2+][C@@H](C)CO 2004612 168350085 /nfs/dbraw/zinc/35/00/85/168350085.db2.gz WCYGORCMAJDYJN-WDSKDSINSA-N 1 0 133.191 -0.662 50 0 in-man ABAARO C[C@@H](CO)[NH+]1CCOCC1 34925166 168350147 /nfs/dbraw/zinc/35/01/47/168350147.db2.gz GPRXBRDKYYXGEU-ZETCQYMHSA-N 1 0 145.202 -0.301 50 0 in-vitro ABAARO C[C@@H](CO)N1CC[NH2+]CC1 19368550 168350176 /nfs/dbraw/zinc/35/01/76/168350176.db2.gz STSAIUCZKQGPNG-ZETCQYMHSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO C[C@@H](CO)[N@H+](C)[C@H](C)CO 6020793 168351071 /nfs/dbraw/zinc/35/10/71/168351071.db2.gz AOEMTQGYLIGXQM-KNVOCYPGSA-N 1 0 147.218 -0.320 50 0 ABAARO C[C@@H](CO)[NH+]1CCN(C)CC1 96331755 168351366 /nfs/dbraw/zinc/35/13/66/168351366.db2.gz NCRWIAUNUXORIB-QMMMGPOBSA-N 1 0 158.245 -0.385 50 0 ABAARO C[C@@H](CO)[NH+](C)C 1759085 168351434 /nfs/dbraw/zinc/35/14/34/168351434.db2.gz PBKGYWLWIJLDGZ-YFKPBYRVSA-N 1 0 103.165 -0.071 50 0 in-vitro ABAARO C[C@@H](CO)[NH2+]CC(=O)NC(C)(C)C 35604366 168351465 /nfs/dbraw/zinc/35/14/65/168351465.db2.gz ZSKPPNNKKAMGEU-ZETCQYMHSA-N 1 0 188.271 -0.129 50 0 ABAARO C[C@@H](CO)[NH2+][C@H](C)CO 2004613 168352608 /nfs/dbraw/zinc/35/26/08/168352608.db2.gz WCYGORCMAJDYJN-OLQVQODUSA-N 1 0 133.191 -0.662 50 0 in-man ABAARO C[C@@H]([NH3+])C(=O)NC[C@H]1CCCO1 19472681 168357155 /nfs/dbraw/zinc/35/71/55/168357155.db2.gz ZFXASOMNGMTSDY-RNFRBKRXSA-N 1 0 172.228 -0.371 50 0 in-vitro ABAARO C[C@@H]([NH3+])C(=O)N(C)C1CCOCC1 36321022 168357170 /nfs/dbraw/zinc/35/71/70/168357170.db2.gz JJGWAILBNNILRV-SSDOTTSWSA-N 1 0 186.255 -0.029 50 0 ABAARO C[C@@H]([NH3+])C(=O)N1CCSCC1 20257294 168357244 /nfs/dbraw/zinc/35/72/44/168357244.db2.gz PSBMXHAXFVRGAN-ZCFIWIBFSA-N 1 0 174.269 -0.091 50 0 ABAARO C[C@@H]([NH3+])C(=O)N(C)C 19472441 168357280 /nfs/dbraw/zinc/35/72/80/168357280.db2.gz WSFGOLVWRKEQOW-SCSAIBSYSA-N 1 0 116.164 -0.578 50 0 in-vitro ABAARO C[C@@H]([NH3+])C(=O)N1CCN(C)CC1 19476016 168357410 /nfs/dbraw/zinc/35/74/10/168357410.db2.gz YGDUPEFNZMZTTH-SSDOTTSWSA-N 1 0 171.244 -0.892 50 0 ABAARO C[C@@H]([NH3+])C(=O)N1CCCC1 19426088 168357453 /nfs/dbraw/zinc/35/74/53/168357453.db2.gz IVBVTDXOGUNDHC-ZCFIWIBFSA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO C[C@@H]([NH3+])C(=O)NC[C@@H]1CCCO1 19472678 168357675 /nfs/dbraw/zinc/35/76/75/168357675.db2.gz ZFXASOMNGMTSDY-RQJHMYQMSA-N 1 0 172.228 -0.371 50 0 in-vitro ABAARO C[C@@H]([NH3+])C(=O)NCC1CCOCC1 42784072 168357732 /nfs/dbraw/zinc/35/77/32/168357732.db2.gz ONJSHHZUQWSCKZ-SSDOTTSWSA-N 1 0 186.255 -0.124 50 0 in-vitro ABAARO C[C@@H]([NH3+])C(=O)NC(C)(C)CO 35605334 168358439 /nfs/dbraw/zinc/35/84/39/168358439.db2.gz RFQSRALUDVVSLW-RXMQYKEDSA-N 1 0 160.217 -0.779 50 0 ABAARO C[C@@H]([NH3+])C(=O)N1CCOCC1 19422770 168359066 /nfs/dbraw/zinc/35/90/66/168359066.db2.gz SLVJYKCZTXDMFR-ZCFIWIBFSA-N 1 0 158.201 -0.808 50 0 in-vitro ABAARO C[C@@H]([NH3+])C(=O)NCCF 149646845 168359315 /nfs/dbraw/zinc/35/93/15/168359315.db2.gz ZSGXAUORGBEYFK-SCSAIBSYSA-N 1 0 134.154 -0.581 50 0 in-vitro ABAARO C[C@@H]([NH3+])C(=O)N1CCC(O)CC1 19429777 168359387 /nfs/dbraw/zinc/35/93/87/168359387.db2.gz BMDWHNBDVSKPEF-ZCFIWIBFSA-N 1 0 172.228 -0.683 50 0 ABAARO C[C@@H]([NH3+])C(=O)NC1CC1 19809580 168359421 /nfs/dbraw/zinc/35/94/21/168359421.db2.gz WOGMZIHOIMCTJY-SCSAIBSYSA-N 1 0 128.175 -0.388 50 0 ABAARO C[C@@H]([NH3+])C1(S(C)(=O)=O)CC1 225751392 168359695 /nfs/dbraw/zinc/35/96/95/168359695.db2.gz IFPDBWUNKTYZFA-RXMQYKEDSA-N 1 0 163.242 -0.089 50 0 in-vitro ABAARO C[C@@H]([NH3+])C1COC1 95831199 168360438 /nfs/dbraw/zinc/36/04/38/168360438.db2.gz YXKNHHVCEJACHK-SCSAIBSYSA-N 1 0 101.149 -0.020 50 0 ABAARO C[C@@H]([NH3+])C1(O)CC1 211872569 168360656 /nfs/dbraw/zinc/36/06/56/168360656.db2.gz YDUOHHRMLNGGPN-SCSAIBSYSA-N 1 0 101.149 -0.142 50 0 ABAARO C[C@@H]([NH3+])CC(N)=O 34566495 168360753 /nfs/dbraw/zinc/36/07/53/168360753.db2.gz OTVXVVYHNZUDSN-GSVOUGTGSA-N 1 0 102.137 -0.791 50 0 in-vitro ABAARO C[C@@H]([NH3+])C(N)=S 68577637 168360754 /nfs/dbraw/zinc/36/07/54/168360754.db2.gz DFOUVXZLAJTTNU-UWTATZPHSA-N 1 0 104.178 -0.380 50 0 ABAARO C[C@@H]([NH3+])CCS(C)(=O)=O 53818581 168361709 /nfs/dbraw/zinc/36/17/09/168361709.db2.gz SZDACTNQFJOYSU-RXMQYKEDSA-N 1 0 151.231 -0.232 50 0 in-vitro ABAARO C[C@@H]([NH3+])CN(C)C 19735136 168362369 /nfs/dbraw/zinc/36/23/69/168362369.db2.gz RRQHLOZQFPWDCA-RXMQYKEDSA-N 1 0 102.181 -0.105 50 0 ABAARO C[C@@H]([NH3+])CCO 2530278 168362431 /nfs/dbraw/zinc/36/24/31/168362431.db2.gz AGMZSYQMSHMXLT-SCSAIBSYSA-N 1 0 89.138 -0.284 50 0 in-vitro ABAARO C[C@@H]([NH3+])CN1CCOC1=O 20262224 168362687 /nfs/dbraw/zinc/36/26/87/168362687.db2.gz RQRUTSWFLIMKIB-RXMQYKEDSA-N 1 0 144.174 -0.214 50 0 in-vitro ABAARO C[C@@H]([NH3+])CN 38232975 168363221 /nfs/dbraw/zinc/36/32/21/168363221.db2.gz AOHJOMMDDJHIJH-GSVOUGTGSA-N 1 0 74.127 -0.708 50 0 endogenous,in-man ABAARO C[C@@H]([NH3+])CN1CCOCC1 19201688 168363285 /nfs/dbraw/zinc/36/32/85/168363285.db2.gz SWZKXIPDGAAYKE-SSDOTTSWSA-N 1 0 144.218 -0.334 50 0 ABAARO C[C@@H]([NH3+])CN1CCCC1=O 23068168 168363513 /nfs/dbraw/zinc/36/35/13/168363513.db2.gz SRQRJFRBBMWDKF-ZCFIWIBFSA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO C[C@@H]([NH3+])CS(C)(=O)=O 40543564 168364296 /nfs/dbraw/zinc/36/42/96/168364296.db2.gz NKJASCWYRCSSQE-SCSAIBSYSA-N 1 0 137.204 -0.622 50 0 in-vitro ABAARO C[C@@H]([NH3+])C[S@](C)=O 82755286 168364373 /nfs/dbraw/zinc/36/43/73/168364373.db2.gz GKPYCCZIRSEVMW-CLZZGJSISA-N 1 0 121.205 -0.288 50 0 in-vitro ABAARO C[C@@H]([NH3+])C[S@@](C)=O 82755288 168364675 /nfs/dbraw/zinc/36/46/75/168364675.db2.gz GKPYCCZIRSEVMW-FBCQKBJTSA-N 1 0 121.205 -0.288 50 0 in-vitro ABAARO C[C@@H]([NH3+])CO 2004611 168364719 /nfs/dbraw/zinc/36/47/19/168364719.db2.gz BKMMTJMQCTUHRP-GSVOUGTGSA-N 1 0 75.111 -0.674 50 0 in-vitro,metabolite ABAARO C[C@@H]([NH3+])CS(=O)(=O)N(C)C 41168084 168364742 /nfs/dbraw/zinc/36/47/42/168364742.db2.gz HNXKPJCKCHQTRU-RXMQYKEDSA-N 1 0 166.246 -0.775 50 0 ABAARO C[C@@H]([NH3+])[C@@H](C)CO 39244671 168365810 /nfs/dbraw/zinc/36/58/10/168365810.db2.gz PTQQVFJSDCETDR-CRCLSJGQSA-N 1 0 103.165 -0.038 50 0 in-vitro ABAARO C[C@@H]([NH3+])Cn1cncn1 6677084 168365828 /nfs/dbraw/zinc/36/58/28/168365828.db2.gz ZTZDXHFMAKRNMX-RXMQYKEDSA-N 1 0 126.163 -0.375 50 0 in-vitro ABAARO C[C@@H]([NH3+])[C@@H](C)S(C)(=O)=O 54930155 168366243 /nfs/dbraw/zinc/36/62/43/168366243.db2.gz JWUIFZAEERKLCA-RFZPGFLSSA-N 1 0 151.231 -0.233 50 0 in-vitro ABAARO C[C@@H]([NH3+])[C@@H](O)C(F)F 53648392 168367018 /nfs/dbraw/zinc/36/70/18/168367018.db2.gz SOYUYPDTPGLAEE-PWNYCUMCSA-N 1 0 125.118 -0.040 50 0 in-vitro ABAARO C[C@@H]([NH3+])[C@@H](C)O 1759051 168367084 /nfs/dbraw/zinc/36/70/84/168367084.db2.gz FERWBXLFSBWTDE-QWWZWVQMSA-N 1 0 89.138 -0.286 50 0 ABAARO C[C@@H]([NH3+])[C@@H]1CN(C)CCO1 82163943 168367537 /nfs/dbraw/zinc/36/75/37/168367537.db2.gz JANJYTWFQWHFER-RQJHMYQMSA-N 1 0 144.218 -0.336 50 0 in-vitro ABAARO C[C@@H]([NH3+])[C@H]1CN(C)CCN1C 68577467 168367956 /nfs/dbraw/zinc/36/79/56/168367956.db2.gz DGHRACQMCWVBQD-HTQZYQBOSA-N 1 0 157.261 -0.421 50 0 in-vitro ABAARO C[C@@H]([NH3+])[C@@H]1CN(C)CCN1C 68577462 168368464 /nfs/dbraw/zinc/36/84/64/168368464.db2.gz DGHRACQMCWVBQD-SFYZADRCSA-N 1 0 157.261 -0.421 50 0 in-vitro ABAARO C[C@@H]([NH3+])[C@H]1CN(C)CCO1 82163947 168368578 /nfs/dbraw/zinc/36/85/78/168368578.db2.gz JANJYTWFQWHFER-RNFRBKRXSA-N 1 0 144.218 -0.336 50 0 in-vitro ABAARO C[C@@H]([NH3+])[C@H](O)C(F)F 53648390 168368811 /nfs/dbraw/zinc/36/88/11/168368811.db2.gz SOYUYPDTPGLAEE-GBXIJSLDSA-N 1 0 125.118 -0.040 50 0 in-vitro ABAARO C[C@@H]([NH3+])c1cnnn1C 128314790 168371291 /nfs/dbraw/zinc/37/12/91/168371291.db2.gz AERFFVLJKPEURK-SCSAIBSYSA-N 1 0 126.163 -0.165 50 0 ABAARO C[C@@H]([NH3+])c1nccc(=O)[nH]1 71024798 168371375 /nfs/dbraw/zinc/37/13/75/168371375.db2.gz DNMUOLDVHMTPTH-SCSAIBSYSA-N 1 0 139.158 -0.210 50 0 ABAARO C[C@@H]([NH3+])c1nc(N)n[nH]1 41050726 168371414 /nfs/dbraw/zinc/37/14/14/168371414.db2.gz HOYVHTZDKWCHDO-UWTATZPHSA-N 1 0 127.151 -0.593 50 0 ABAARO C[C@@H]([NH3+])c1n[nH]c(=O)n1C 125446229 168371555 /nfs/dbraw/zinc/37/15/55/168371555.db2.gz DTRBUPYMJCJJPE-GSVOUGTGSA-N 1 0 142.162 -0.872 50 0 ABAARO C[C@@H]([NH3+])c1cn(C)nn1 82848154 168371942 /nfs/dbraw/zinc/37/19/42/168371942.db2.gz CPIUETQFTNIZMQ-SCSAIBSYSA-N 1 0 126.163 -0.165 50 0 ABAARO C[C@@H]([NH3+])c1nnnn1C 62494626 168373724 /nfs/dbraw/zinc/37/37/24/168373724.db2.gz KBKIWOOIWANUJL-GSVOUGTGSA-N 1 0 127.151 -0.770 50 0 in-vitro ABAARO C[C@@H]([NH3+])c1nncn1C 12401976 168374302 /nfs/dbraw/zinc/37/43/02/168374302.db2.gz DAVBTDJVFQZWRO-SCSAIBSYSA-N 1 0 126.163 -0.165 50 0 in-vitro ABAARO C[C@@H]([NH3+])c1ncnn1C 42383652 168375028 /nfs/dbraw/zinc/37/50/28/168375028.db2.gz OCXIKYJPCILJLE-SCSAIBSYSA-N 1 0 126.163 -0.165 50 0 in-vitro ABAARO C[C@@H]([NH3+])c1ncn(C)n1 82836052 168375058 /nfs/dbraw/zinc/37/50/58/168375058.db2.gz DWCRLOOUYKVCHQ-SCSAIBSYSA-N 1 0 126.163 -0.165 50 0 in-vitro ABAARO C[C@@H]([NH3+])c1nnc[nH]1 42041021 168375607 /nfs/dbraw/zinc/37/56/07/168375607.db2.gz IMLWJUNNDJGOPB-GSVOUGTGSA-N 1 0 112.136 -0.176 50 0 in-vitro ABAARO C[C@@H](O)C(N)=[NH2+] 4682882 168387535 /nfs/dbraw/zinc/38/75/35/168387535.db2.gz HLGDWKWUYZNZIF-UWTATZPHSA-N 1 0 88.110 -0.697 50 0 in-vitro ABAARO C[C@@H](O)CCNC(=O)C(C)(C)[NH3+] 42783926 168388610 /nfs/dbraw/zinc/38/86/10/168388610.db2.gz RPOPDWSMNUATJC-ZCFIWIBFSA-N 1 0 174.244 -0.389 50 0 ABAARO C[C@@H](O)CCON1CC[NH2+]CC1 95496155 168388680 /nfs/dbraw/zinc/38/86/80/168388680.db2.gz UEVYSDYPGREFGP-MRVPVSSYSA-N 1 0 174.244 -0.406 50 0 ABAARO C[C@@H](O)CCN(C)CC[NH3+] 98210004 168388885 /nfs/dbraw/zinc/38/88/85/168388885.db2.gz MCQVCFQQAXXQQB-SSDOTTSWSA-N 1 0 146.234 -0.352 50 0 in-vitro ABAARO C[C@@H](O)CCC(=O)N1CC[NH2+]CC1 82635897 168388915 /nfs/dbraw/zinc/38/89/15/168388915.db2.gz MPROYXRVMHDTBM-MRVPVSSYSA-N 1 0 186.255 -0.421 50 0 ABAARO C[C@@H](O)CC[NH3+] 2559047 168389063 /nfs/dbraw/zinc/38/90/63/168389063.db2.gz NAXUFNXWXFZVSI-SCSAIBSYSA-N 1 0 89.138 -0.284 50 0 in-vitro ABAARO C[C@@H](O)CCNC(=O)[C@H]1CCC[NH2+]1 42783934 168389229 /nfs/dbraw/zinc/38/92/29/168389229.db2.gz KVROXOQXTYUNII-HTQZYQBOSA-N 1 0 186.255 -0.375 50 0 ABAARO C[C@@H](O)CCNC(=O)[C@@H](C)[NH3+] 42783914 168389442 /nfs/dbraw/zinc/38/94/42/168389442.db2.gz KHECNSGYRDUQTE-PHDIDXHHSA-N 1 0 160.217 -0.779 50 0 ABAARO C[C@@H](O)C1C[NH+](C)C1 72193730 168389477 /nfs/dbraw/zinc/38/94/77/168389477.db2.gz MCGGNCUHFFNTAE-RXMQYKEDSA-N 1 0 115.176 -0.071 50 0 ABAARO C[C@@H](O)C1C[NH2+]C1 82828795 168389995 /nfs/dbraw/zinc/38/99/95/168389995.db2.gz LNJUGVDXQRKCSZ-SCSAIBSYSA-N 1 0 101.149 -0.413 50 0 in-vitro ABAARO C[C@@H](O)CCNC(=O)[C@@H]1CCC[NH2+]1 42783932 168390029 /nfs/dbraw/zinc/39/00/29/168390029.db2.gz KVROXOQXTYUNII-SFYZADRCSA-N 1 0 186.255 -0.375 50 0 ABAARO C[C@@H](O)CCNC(=O)CC[NH3+] 42783920 168390104 /nfs/dbraw/zinc/39/01/04/168390104.db2.gz NKUIJSPGHOGJKM-ZCFIWIBFSA-N 1 0 160.217 -0.778 50 0 ABAARO C[C@@H](O)C[NH+]1CCC(O)CC1 37693760 168390467 /nfs/dbraw/zinc/39/04/67/168390467.db2.gz IEMAAESIMKGGCO-SSDOTTSWSA-N 1 0 159.229 -0.176 50 0 in-vitro ABAARO C[C@@H](O)CN(C)c1ccc(NN)[nH+]n1 624 168391299 /nfs/dbraw/zinc/39/12/99/168391299.db2.gz KYIAWOXNPBANEW-ZCFIWIBFSA-N 1 0 197.242 -0.421 50 0 in-man ABAARO C[C@@H](O)C[NH3+] 4658588 168391610 /nfs/dbraw/zinc/39/16/10/168391610.db2.gz HXKKHQJGJAFBHI-GSVOUGTGSA-N 1 0 75.111 -0.674 50 0 endogenous,in-man ABAARO C[C@@H](O)C[NH+](CCO)C[C@@H](C)O 393564 168391743 /nfs/dbraw/zinc/39/17/43/168391743.db2.gz HHKUQCFQGCCLGA-HTQZYQBOSA-N 1 0 177.244 -0.958 50 0 ABAARO C[C@@H](O)C[NH+](C)C[C@@H](C)O 1641416 168392238 /nfs/dbraw/zinc/39/22/38/168392238.db2.gz XKQMKMVTDKYWOX-RNFRBKRXSA-N 1 0 147.218 -0.320 50 0 ABAARO C[C@@H](O)C[NH+](C)C 3860404 168392404 /nfs/dbraw/zinc/39/24/04/168392404.db2.gz NCXUNZWLEYGQAH-RXMQYKEDSA-N 1 0 103.165 -0.071 50 0 in-vitro ABAARO C[C@@H](O)C[NH+](C[C@@H](C)O)C[C@@H](C)O 12358891 168392647 /nfs/dbraw/zinc/39/26/47/168392647.db2.gz SLINHMUFWFWBMU-IWSPIJDZSA-N 1 0 191.271 -0.569 50 0 ABAARO C[C@@H](O)CN1CC[NH2+][C@H](C)C1 83339683 168392901 /nfs/dbraw/zinc/39/29/01/168392901.db2.gz HMDZCMMVIPVAFY-HTQZYQBOSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO C[C@@H](O)CNC(=O)C1CC[NH2+]CC1 4290910 168392938 /nfs/dbraw/zinc/39/29/38/168392938.db2.gz SASXKISDCPJSKJ-SSDOTTSWSA-N 1 0 186.255 -0.517 50 0 in-vitro ABAARO C[C@@H](O)C[NH+]1CCN(C)CC1 32005834 168393240 /nfs/dbraw/zinc/39/32/40/168393240.db2.gz PCAFNJDUSMKKHJ-MRVPVSSYSA-N 1 0 158.245 -0.385 50 0 in-vitro ABAARO C[C@@H](O)C[NH2+]C(C)(C)CO 37687904 168393281 /nfs/dbraw/zinc/39/32/81/168393281.db2.gz OIULAVWJXFTBCQ-ZCFIWIBFSA-N 1 0 147.218 -0.272 50 0 ABAARO C[C@@H](O)CN1CC[NH2+]C[C@H]1C 34328147 168394339 /nfs/dbraw/zinc/39/43/39/168394339.db2.gz VETIDONBPBWNCY-HTQZYQBOSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO C[C@@H](O)CN1CC[NH2+]CC1 19369202 168394390 /nfs/dbraw/zinc/39/43/90/168394390.db2.gz XAKIZRLIXGLPBW-SSDOTTSWSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO C[C@@H](O)C[NH+]1CCOCC1 19943445 168394518 /nfs/dbraw/zinc/39/45/18/168394518.db2.gz YAXQOLYGKLGQKA-SSDOTTSWSA-N 1 0 145.202 -0.301 50 0 in-vitro ABAARO C[C@@H](O)C[NH2+]Cc1cnc(N)nc1 46085435 168395737 /nfs/dbraw/zinc/39/57/37/168395737.db2.gz ADGLVWKHERYJAW-ZCFIWIBFSA-N 1 0 182.227 -0.471 50 0 ABAARO C[C@@H](O)C[NH2+]C[C@@H](C)O 3008647 168395854 /nfs/dbraw/zinc/39/58/54/168395854.db2.gz LVTYICIALWPMFW-PHDIDXHHSA-N 1 0 133.191 -0.662 50 0 in-man ABAARO C[C@@H](O)C[NH2+][C@H](C)CO 33975137 168396224 /nfs/dbraw/zinc/39/62/24/168396224.db2.gz KNMBQWZVFYSZCC-PHDIDXHHSA-N 1 0 133.191 -0.662 50 0 in-vitro ABAARO C[C@@H](O)C[C@H]1COCC[NH2+]1 95829703 168397329 /nfs/dbraw/zinc/39/73/29/168397329.db2.gz BPHMQGAVIVAZMP-RQJHMYQMSA-N 1 0 145.202 -0.254 50 0 in-vitro ABAARO C[C@@H](O)C[C@@H]1COCC[NH2+]1 95829701 168397475 /nfs/dbraw/zinc/39/74/75/168397475.db2.gz BPHMQGAVIVAZMP-RNFRBKRXSA-N 1 0 145.202 -0.254 50 0 in-vitro ABAARO C[C@@H](O)[C@H]1CC[NH2+]C1 73734157 168398596 /nfs/dbraw/zinc/39/85/96/168398596.db2.gz DCTWOTGISQSTGL-RITPCOANSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@@H](O)[C@@H]1CC[NH2+]C1 73734150 168399451 /nfs/dbraw/zinc/39/94/51/168399451.db2.gz DCTWOTGISQSTGL-PHDIDXHHSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@@H]1CCCN1C(=O)C[NH3+] 37911980 168420100 /nfs/dbraw/zinc/42/01/00/168420100.db2.gz ADICZXSZCCYQBO-ZCFIWIBFSA-N 1 0 142.202 -0.044 50 0 ABAARO C[C@@H]1CN(C(N)=[NH2+])C[C@@H](C)O1 144164 168446282 /nfs/dbraw/zinc/44/62/82/168446282.db2.gz UDDVOGZLLZURDK-PHDIDXHHSA-N 1 0 157.217 -0.011 50 0 ABAARO C[C@@H]1CN(C(=O)CC[NH3+])C[C@@H](C)O1 22172888 168446484 /nfs/dbraw/zinc/44/64/84/168446484.db2.gz QPDIQZGLNRDWLL-HTQZYQBOSA-N 1 0 186.255 -0.029 50 0 ABAARO C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH3+] 72298514 168453622 /nfs/dbraw/zinc/45/36/22/168453622.db2.gz FRNHPJXWQSBQMR-RQJHMYQMSA-N 1 0 192.284 -0.385 50 0 in-vitro ABAARO C[C@@H]1C[NH2+]C[C@H]1O 76570046 168457485 /nfs/dbraw/zinc/45/74/85/168457485.db2.gz PTYCBNUHKXMSSA-RFZPGFLSSA-N 1 0 101.149 -0.413 50 0 in-vitro ABAARO C[C@@H]1COC[C@@H]1[NH3+] 76570052 168459583 /nfs/dbraw/zinc/45/95/83/168459583.db2.gz YGAMXHGNEOFJNN-UHNVWZDZSA-N 1 0 101.149 -0.020 50 0 ABAARO C[C@@H]1COC[C@H]1[NH3+] 66351400 168459739 /nfs/dbraw/zinc/45/97/39/168459739.db2.gz YGAMXHGNEOFJNN-RFZPGFLSSA-N 1 0 101.149 -0.020 50 0 ABAARO C[C@@H]1C[C@@H](O)C[NH2+]1 38652711 168466829 /nfs/dbraw/zinc/46/68/29/168466829.db2.gz AGTDSFXRPBMMGQ-RFZPGFLSSA-N 1 0 101.149 -0.271 50 0 in-vitro ABAARO C[C@@H]1C[C@@H]1N1C[C@@H]([NH3+])CC1=O 169617315 168471227 /nfs/dbraw/zinc/47/12/27/168471227.db2.gz OHDQVLZIGDAWBM-VQVTYTSYSA-N 1 0 154.213 -0.046 50 0 ABAARO C[C@@H]1C[C@H]([NH3+])C(=O)N1c1cnn(C)c1 71790743 168474317 /nfs/dbraw/zinc/47/43/17/168474317.db2.gz LPSKUALHJMUVSH-SVRRBLITSA-N 1 0 194.238 -0.127 50 0 in-vitro ABAARO C[C@@H]1C[C@H](CO)C[NH2+]1 88187398 168474957 /nfs/dbraw/zinc/47/49/57/168474957.db2.gz SHTKAZQCRDTBLT-RITPCOANSA-N 1 0 115.176 -0.023 50 0 ABAARO C[C@@H]1C[S@@](=O)CC[NH2+]1 68576674 168480210 /nfs/dbraw/zinc/48/02/10/168480210.db2.gz MPRSVGXQKWSDMM-SVGQVSJJSA-N 1 0 133.216 -0.273 50 0 in-vitro ABAARO C[C@@H]1NC(=O)CC[C@@H]1C[NH3+] 299805272 168483770 /nfs/dbraw/zinc/48/37/70/168483770.db2.gz GVNHYSWEDIAZBW-NTSWFWBYSA-N 1 0 142.202 -0.140 50 0 ABAARO C[C@@H]1[NH2+]C[C@@H]1O 34625761 168484712 /nfs/dbraw/zinc/48/47/12/168484712.db2.gz QIFJASJJDSEUFV-IMJSIDKUSA-N 1 0 87.122 -0.661 50 0 in-vitro ABAARO C[C@@H]1NCC[NH2+][C@H]1C 22033489 168485604 /nfs/dbraw/zinc/48/56/04/168485604.db2.gz COWPTMLRSANSMQ-WDSKDSINSA-N 1 0 114.192 -0.044 50 0 in-vitro ABAARO C[C@@]([NH3+])(CCC[NH3+])C(=O)[O-] 3871491 168494266 /nfs/dbraw/zinc/49/42/66/168494266.db2.gz LNDPCYHWPSQBCA-ZCFIWIBFSA-N 1 0 146.190 -0.473 50 0 in-vitro ABAARO C[C@@]1(CC[NH3+])CCNC1=O 77260390 168499381 /nfs/dbraw/zinc/49/93/81/168499381.db2.gz UHYNIONRHLYIRZ-SSDOTTSWSA-N 1 0 142.202 -0.139 50 0 ABAARO C[C@@]1(C[C@H]2CCC[NH2+]2)NC(=O)NC1=O 217455657 168500786 /nfs/dbraw/zinc/50/07/86/168500786.db2.gz KLQZPAVZGUJVAF-MUWHJKNJSA-N 1 0 197.238 -0.273 50 0 ABAARO C[C@@]1(C[C@@H]2CCC[NH2+]2)NC(=O)NC1=O 217455504 168501842 /nfs/dbraw/zinc/50/18/42/168501842.db2.gz KLQZPAVZGUJVAF-RCOVLWMOSA-N 1 0 197.238 -0.273 50 0 ABAARO C[C@@]1([C@@H]2CCC[NH2+]C2)NC(=O)NC1=O 19421968 168502747 /nfs/dbraw/zinc/50/27/47/168502747.db2.gz LNGSJPIUWUAKIR-MUWHJKNJSA-N 1 0 197.238 -0.416 50 0 in-vitro ABAARO C[C@]1(O)C[C@@H]([NH3+])C1 101787869 168502748 /nfs/dbraw/zinc/50/27/48/168502748.db2.gz FAAHPGXMUSQMLD-SYDPRGILSA-N 1 0 101.149 -0.142 50 0 ABAARO C[C@@]1(O)CC[NH2+]C1 34321170 168503583 /nfs/dbraw/zinc/50/35/83/168503583.db2.gz ILBDVRCFTYQLOE-RXMQYKEDSA-N 1 0 101.149 -0.269 50 0 in-vitro ABAARO C[C@H](C(N)=O)[NH+](C)C 39602776 168516965 /nfs/dbraw/zinc/51/69/65/168516965.db2.gz MBKGOQHJIPZMEP-SCSAIBSYSA-N 1 0 116.164 -0.578 50 0 ABAARO C[C@H](C[NH3+])CO 15446041 168530558 /nfs/dbraw/zinc/53/05/58/168530558.db2.gz FVXBTPGZQMNAEZ-SCSAIBSYSA-N 1 0 89.138 -0.427 50 0 in-vitro ABAARO C[C@H](C[NH3+])c1nncn1C 47975242 168533836 /nfs/dbraw/zinc/53/38/36/168533836.db2.gz JGGUUJRQUZZUIB-RXMQYKEDSA-N 1 0 140.190 -0.123 50 0 in-vitro ABAARO C[C@H](CO)[NH2+][C@H](C)CO 2004615 168536454 /nfs/dbraw/zinc/53/64/54/168536454.db2.gz WCYGORCMAJDYJN-PHDIDXHHSA-N 1 0 133.191 -0.662 50 0 in-man ABAARO C[C@H]([NH3+])C(=O)N1CCSCC1 20257295 168542354 /nfs/dbraw/zinc/54/23/54/168542354.db2.gz PSBMXHAXFVRGAN-LURJTMIESA-N 1 0 174.269 -0.091 50 0 ABAARO C[C@H]([NH3+])C1COC1 95831198 168545564 /nfs/dbraw/zinc/54/55/64/168545564.db2.gz YXKNHHVCEJACHK-BYPYZUCNSA-N 1 0 101.149 -0.020 50 0 ABAARO C[C@H]([NH3+])CC(N)=O 34566493 168547589 /nfs/dbraw/zinc/54/75/89/168547589.db2.gz OTVXVVYHNZUDSN-VKHMYHEASA-N 1 0 102.137 -0.791 50 0 in-vitro ABAARO C[C@H]([NH3+])C[S@@](C)=O 82755287 168551043 /nfs/dbraw/zinc/55/10/43/168551043.db2.gz GKPYCCZIRSEVMW-FFWSUHOLSA-N 1 0 121.205 -0.288 50 0 in-vitro ABAARO C[C@H]([NH3+])[C@H](C)O 1759053 168553617 /nfs/dbraw/zinc/55/36/17/168553617.db2.gz FERWBXLFSBWTDE-IMJSIDKUSA-N 1 0 89.138 -0.286 50 0 ABAARO C[C@H]([NH3+])[C@H](O)C(F)F 53648389 168554364 /nfs/dbraw/zinc/55/43/64/168554364.db2.gz SOYUYPDTPGLAEE-HRFVKAFMSA-N 1 0 125.118 -0.040 50 0 in-vitro ABAARO C[C@H]([NH3+])c1n[nH]c(=O)n1C 125445991 168556643 /nfs/dbraw/zinc/55/66/43/168556643.db2.gz DTRBUPYMJCJJPE-VKHMYHEASA-N 1 0 142.162 -0.872 50 0 ABAARO C[C@H](O)C(N)=[NH2+] 1439101 168572339 /nfs/dbraw/zinc/57/23/39/168572339.db2.gz HLGDWKWUYZNZIF-REOHCLBHSA-N 1 0 88.110 -0.697 50 0 in-vitro ABAARO C[C@H](O)C[NH+](C)C[C@H](C)O 1641417 168576217 /nfs/dbraw/zinc/57/62/17/168576217.db2.gz XKQMKMVTDKYWOX-BQBZGAKWSA-N 1 0 147.218 -0.320 50 0 ABAARO C[C@H](O)C[NH+]1CCC(O)CC1 37693759 168577636 /nfs/dbraw/zinc/57/76/36/168577636.db2.gz IEMAAESIMKGGCO-ZETCQYMHSA-N 1 0 159.229 -0.176 50 0 in-vitro ABAARO C[C@H](O)CNC(=O)C1CC[NH2+]CC1 4290909 168578662 /nfs/dbraw/zinc/57/86/62/168578662.db2.gz SASXKISDCPJSKJ-ZETCQYMHSA-N 1 0 186.255 -0.517 50 0 in-vitro ABAARO C[C@H](O)C[NH2+]C[C@H](C)O 157560 168579963 /nfs/dbraw/zinc/57/99/63/168579963.db2.gz LVTYICIALWPMFW-WDSKDSINSA-N 1 0 133.191 -0.662 50 0 in-man ABAARO C[C@H]1CC(=O)NCC[NH2+]1 39120606 168594499 /nfs/dbraw/zinc/59/44/99/168594499.db2.gz BJPCEVKBOAXMAH-YFKPBYRVSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO C[C@H]1CC[NH2+]C[C@@H]1O 72231403 168619122 /nfs/dbraw/zinc/61/91/22/168619122.db2.gz HJZMLEOVXMKSOU-WDSKDSINSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@H]1CN(C(N)=[NH2+])C[C@@H](C)O1 144160 168628255 /nfs/dbraw/zinc/62/82/55/168628255.db2.gz UDDVOGZLLZURDK-OLQVQODUSA-N 1 0 157.217 -0.011 50 0 ABAARO C[C@H]1C[NH2+]CC[S@@](=O)C1 85339740 168638521 /nfs/dbraw/zinc/63/85/21/168638521.db2.gz CCWAFGCTNZKBQD-RCOVLWMOSA-N 1 0 147.243 -0.026 50 0 in-vitro ABAARO C[C@H]1C[NH2+]CCO1 1656342 168639599 /nfs/dbraw/zinc/63/95/99/168639599.db2.gz LQMMFVPUIVBYII-YFKPBYRVSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO C[C@H]1COC[C@H]1[NH3+] 76570059 168645082 /nfs/dbraw/zinc/64/50/82/168645082.db2.gz YGAMXHGNEOFJNN-CRCLSJGQSA-N 1 0 101.149 -0.020 50 0 ABAARO C[C@H]1NC(=O)CC[C@@H]1C[NH3+] 299805273 168666517 /nfs/dbraw/zinc/66/65/17/168666517.db2.gz GVNHYSWEDIAZBW-PHDIDXHHSA-N 1 0 142.202 -0.140 50 0 ABAARO C[C@H]1NC(=O)CC[C@H]1[NH3+] 76572145 168666906 /nfs/dbraw/zinc/66/69/06/168666906.db2.gz UEZYMIDVESAFOD-RFZPGFLSSA-N 1 0 128.175 -0.388 50 0 in-vitro ABAARO C[C@H]1OCC[C@]1(O)C[NH3+] 98209914 168671922 /nfs/dbraw/zinc/67/19/22/168671922.db2.gz JPSVZTKDIWJGDJ-RITPCOANSA-N 1 0 131.175 -0.515 50 0 in-vitro ABAARO C[C@H]1OCC[C@@H]1[NH2+]CCO 132936197 168672412 /nfs/dbraw/zinc/67/24/12/168672412.db2.gz QXVIKVHWCDFMML-RQJHMYQMSA-N 1 0 145.202 -0.254 50 0 in-vitro ABAARO C[C@]1(C[NH3+])CCC(=O)N1 84249743 168685616 /nfs/dbraw/zinc/68/56/16/168685616.db2.gz YEMHTMAJVSSDKA-ZCFIWIBFSA-N 1 0 128.175 -0.386 50 0 ABAARO C[C@]1(C[NH3+])CCNC1=O 77260109 168686140 /nfs/dbraw/zinc/68/61/40/168686140.db2.gz XQHRFXSDJHPYKQ-ZCFIWIBFSA-N 1 0 128.175 -0.529 50 0 ABAARO C[C@]1(CO)C[NH2+]C[C@H]1CO 34927149 168686929 /nfs/dbraw/zinc/68/69/29/168686929.db2.gz ZGZYWMLVAIPHPP-NKWVEPMBSA-N 1 0 145.202 -0.803 50 0 ABAARO C[S@](=O)(=S)OCC[NH3+] 113830664 168694808 /nfs/dbraw/zinc/69/48/08/168694808.db2.gz HKERMLQDWIEJQS-MRVPVSSYSA-N 1 0 155.244 -0.747 50 0 in-vitro ABAARO Cn1cc[n+](CCO)c1 38340576 168696451 /nfs/dbraw/zinc/69/64/51/168696451.db2.gz ZGZLRWJZGFRHHQ-UHFFFAOYSA-N 1 0 127.167 -0.695 50 0 in-vitro ABAARO C[n+]1ccn(C(=O)N2CCOCC2)c1 20281714 168696775 /nfs/dbraw/zinc/69/67/75/168696775.db2.gz PJSWBMRSMGQROY-UHFFFAOYSA-N 1 0 196.230 -0.387 50 0 ABAARO Cc1cc[n+]2n1C[C@H](O)C2 17417453 168794071 /nfs/dbraw/zinc/79/40/71/168794071.db2.gz GCBNKDFYMZGHSI-SSDOTTSWSA-N 1 0 139.178 -0.541 50 0 ABAARO C[C@@H]([NH3+])Cn1cnnc1 75772215 168365677 /nfs/dbraw/zinc/36/56/77/168365677.db2.gz HAMJVQKPXSMCJC-RXMQYKEDSA-N 1 0 126.163 -0.375 50 0 in-vitro ABAARO Cc1n[nH]c(CC[NH3+])n1 51185 168939309 /nfs/dbraw/zinc/93/93/09/168939309.db2.gz FZSOHMVWLBLDDI-UHFFFAOYSA-N 1 0 126.163 -0.386 50 0 in-vitro ABAARO Cc1nc(CC[NH3+])no1 8729389 168939624 /nfs/dbraw/zinc/93/96/24/168939624.db2.gz ZYLOHWGMUMUSKZ-UHFFFAOYSA-N 1 0 127.147 -0.121 50 0 in-vitro ABAARO Cc1nnc2n1C[C@H]([NH3+])CC2 57217669 168995244 /nfs/dbraw/zinc/99/52/44/168995244.db2.gz XNHWFJRPVBJRPR-ZCFIWIBFSA-N 1 0 152.201 -0.140 50 0 in-vitro ABAARO Cc1nnc2sc(CC[NH3+])nn12 20272935 168995563 /nfs/dbraw/zinc/99/55/63/168995563.db2.gz VJQZFAMRTRWCJC-UHFFFAOYSA-N 1 0 183.240 -0.005 50 0 ABAARO Cc1nnc2n1C[C@@H]([NH3+])CC2 57217671 168995993 /nfs/dbraw/zinc/99/59/93/168995993.db2.gz XNHWFJRPVBJRPR-LURJTMIESA-N 1 0 152.201 -0.140 50 0 in-vitro ABAARO Cc1noc(CCNC(=O)CC[NH3+])n1 72206581 168999297 /nfs/dbraw/zinc/99/92/97/168999297.db2.gz XTFWKGTYBLVHGD-UHFFFAOYSA-N 1 0 198.226 -0.614 50 0 ABAARO Cc1noc(CNC(=O)CC[NH3+])n1 38035011 169000476 /nfs/dbraw/zinc/00/04/76/169000476.db2.gz NOTOVZJXQLTRJD-UHFFFAOYSA-N 1 0 184.199 -0.657 50 0 ABAARO Cc1noc(N2CC[NH2+]CC2)n1 60301982 169002118 /nfs/dbraw/zinc/00/21/18/169002118.db2.gz JOFZZOBYMBDDRM-UHFFFAOYSA-N 1 0 168.200 -0.212 50 0 ABAARO Cc1noc([C@@H]2C[C@@H](O)C[NH2+]2)n1 49587732 169002736 /nfs/dbraw/zinc/00/27/36/169002736.db2.gz RQRFWAWOFJENSO-RITPCOANSA-N 1 0 169.184 -0.227 50 0 biogenic,in-vitro ABAARO Cc1noc([C@H]2C[C@H](O)C[NH2+]2)n1 98095753 169003214 /nfs/dbraw/zinc/00/32/14/169003214.db2.gz RQRFWAWOFJENSO-NTSWFWBYSA-N 1 0 169.184 -0.227 50 0 ABAARO Cc1noc([C@]2(O)CC[NH2+]C2)n1 98095605 169003598 /nfs/dbraw/zinc/00/35/98/169003598.db2.gz WMSMAEQLKCTKLS-ZETCQYMHSA-N 1 0 169.184 -0.441 50 0 in-vitro ABAARO Cc1noc([C@@H]2C[C@H](O)C[NH2+]2)n1 98213690 169003726 /nfs/dbraw/zinc/00/37/26/169003726.db2.gz RQRFWAWOFJENSO-WDSKDSINSA-N 1 0 169.184 -0.227 50 0 ABAARO Cc1noc([C@H](N)CO)n1 21809501 169003799 /nfs/dbraw/zinc/00/37/99/169003799.db2.gz ZATMTKQGRSACAZ-SCSAIBSYSA-N 1 0 143.146 -0.630 50 0 ABAARO Cc1noc([C@@]2(O)CC[NH2+]C2)n1 98095606 169004039 /nfs/dbraw/zinc/00/40/39/169004039.db2.gz WMSMAEQLKCTKLS-SSDOTTSWSA-N 1 0 169.184 -0.441 50 0 in-vitro ABAARO Cc1nonc1N1CC[NH2+]CC1 20418061 169005408 /nfs/dbraw/zinc/00/54/08/169005408.db2.gz FDGKYEGTMQYQRE-UHFFFAOYSA-N 1 0 168.200 -0.212 50 0 ABAARO Cc1nonc1CN1CC[NH2+]CC1 19702337 169005474 /nfs/dbraw/zinc/00/54/74/169005474.db2.gz IADZORFSCHBHIT-UHFFFAOYSA-N 1 0 182.227 -0.217 50 0 in-vitro ABAARO Cc1nonc1OCC[NH3+] 19089725 169005520 /nfs/dbraw/zinc/00/55/20/169005520.db2.gz JKTYRPZDJXJTJT-UHFFFAOYSA-N 1 0 143.146 -0.284 50 0 in-vitro ABAARO Cc1nonc1C[NH3+] 4344069 169005563 /nfs/dbraw/zinc/00/55/63/169005563.db2.gz YKTPXKSUWIQBML-UHFFFAOYSA-N 1 0 113.120 -0.163 50 0 in-vitro ABAARO Cn1c(CO)nnc1[C@H]1CCC[NH2+]C1 72362049 169032345 /nfs/dbraw/zinc/03/23/45/169032345.db2.gz UWCBIITVPHFKRE-ZETCQYMHSA-N 1 0 196.254 -0.226 50 0 ABAARO Cn1c(CO)c[nH+]c1N 74937992 169032396 /nfs/dbraw/zinc/03/23/96/169032396.db2.gz BQRWIUDGCNMEEQ-UHFFFAOYSA-N 1 0 127.147 -0.505 50 0 ABAARO Cn1c(CO)nnc1[C@@H]1CCC[NH2+]C1 72362048 169032839 /nfs/dbraw/zinc/03/28/39/169032839.db2.gz UWCBIITVPHFKRE-SSDOTTSWSA-N 1 0 196.254 -0.226 50 0 ABAARO Cn1c(CO)nnc1C1CC[NH2+]CC1 67425117 169033601 /nfs/dbraw/zinc/03/36/01/169033601.db2.gz CZPBQSGKYAIQNG-UHFFFAOYSA-N 1 0 196.254 -0.226 50 0 ABAARO CN1C(=S)N=NC1CC[NH3+] 57218686 169034357 /nfs/dbraw/zinc/03/43/57/169034357.db2.gz DSSLYESDQZJGDI-UHFFFAOYSA-N 1 0 158.230 -0.395 50 0 in-vitro ABAARO CN1C(=S)N=NC1CCC[NH3+] 252494581 169034397 /nfs/dbraw/zinc/03/43/97/169034397.db2.gz NYZLIYAEACQJTL-UHFFFAOYSA-N 1 0 172.257 -0.005 50 0 ABAARO CN1C(=S)N=NC1C[NH3+] 33749160 169034542 /nfs/dbraw/zinc/03/45/42/169034542.db2.gz YZUVRJJJOHSLQG-UHFFFAOYSA-N 1 0 144.203 -0.438 50 0 in-vitro ABAARO Cn1c[n+](C(C)(C)C)nn1 13943921 169034821 /nfs/dbraw/zinc/03/48/21/169034821.db2.gz PPJVDMCPRMRXCO-UHFFFAOYSA-N 1 0 141.198 -0.142 50 0 ABAARO Cn1c[n+](C)cn1 3051651 169035373 /nfs/dbraw/zinc/03/53/73/169035373.db2.gz YCZMJCPHRGBGCR-UHFFFAOYSA-N 1 0 98.129 -0.755 50 0 in-vitro ABAARO Cn1cc(C(N)=[NH2+])cn1 36893271 169036741 /nfs/dbraw/zinc/03/67/41/169036741.db2.gz LSTVYCDNVXCWSS-UHFFFAOYSA-N 1 0 124.147 -0.296 50 0 ABAARO Cn1cc(C[NH3+])ccc1=O 82522290 169037565 /nfs/dbraw/zinc/03/75/65/169037565.db2.gz VEJGZLGNXFRQBP-UHFFFAOYSA-N 1 0 138.170 -0.156 50 0 in-vitro ABAARO Cn1cc(C[NH3+])nn1 50224552 169037622 /nfs/dbraw/zinc/03/76/22/169037622.db2.gz APBBDOUBRYKATO-UHFFFAOYSA-N 1 0 112.136 -0.726 50 0 ABAARO Cn1cc(CC[NH3+])nn1 54861247 169037967 /nfs/dbraw/zinc/03/79/67/169037967.db2.gz FTILWFNDSQHZBI-UHFFFAOYSA-N 1 0 126.163 -0.684 50 0 ABAARO Cn1cc(CNCC[NH3+])cn1 19957619 169038004 /nfs/dbraw/zinc/03/80/04/169038004.db2.gz GVPONBRVSSOCSW-UHFFFAOYSA-N 1 0 154.217 -0.532 50 0 ABAARO Cn1cc(C[NH3+])cn1 32356 169038700 /nfs/dbraw/zinc/03/87/00/169038700.db2.gz KFTRXTSNTQSGNE-UHFFFAOYSA-N 1 0 111.148 -0.121 50 0 in-vitro ABAARO Cn1cc(CC[NH3+])cn1 20074844 169038756 /nfs/dbraw/zinc/03/87/56/169038756.db2.gz VVIZVEAXGCWHOM-UHFFFAOYSA-N 1 0 125.175 -0.079 50 0 in-vitro ABAARO Cn1cc(CN2CC[NH2+]CC2)cn1 19737221 169038961 /nfs/dbraw/zinc/03/89/61/169038961.db2.gz QQINQSPEYDVMCD-UHFFFAOYSA-N 1 0 180.255 -0.175 50 0 in-vitro ABAARO Cn1cc(C[NH2+]CCO)cn1 2025585 169038982 /nfs/dbraw/zinc/03/89/82/169038982.db2.gz PNYUPJKMGKFHDO-UHFFFAOYSA-N 1 0 155.201 -0.498 50 0 ABAARO Cn1cc(N2CC[C@@H]([NH3+])C2)cn1 35737988 169039396 /nfs/dbraw/zinc/03/93/96/169039396.db2.gz AVSGFFKFDBTKQI-SSDOTTSWSA-N 1 0 166.228 -0.043 50 0 in-vitro ABAARO Cn1cc(N2CCC[C@H]([NH3+])C2=O)cn1 68592149 169039903 /nfs/dbraw/zinc/03/99/03/169039903.db2.gz PHVAKYVNJQPQSD-QMMMGPOBSA-N 1 0 194.238 -0.126 50 0 in-vitro ABAARO Cn1cc(C[C@H](C[NH3+])CO)cn1 20074841 169039906 /nfs/dbraw/zinc/03/99/06/169039906.db2.gz OMQYYQZHGGZKNH-SSDOTTSWSA-N 1 0 169.228 -0.470 50 0 ABAARO Cn1cc(C[C@H]([NH3+])CO)cn1 44467205 169040005 /nfs/dbraw/zinc/04/00/05/169040005.db2.gz DBTHZKBZEPHVSD-ZETCQYMHSA-N 1 0 155.201 -0.718 50 0 ABAARO Cn1cc(C[C@@H]([NH3+])CO)cn1 44467208 169040101 /nfs/dbraw/zinc/04/01/01/169040101.db2.gz DBTHZKBZEPHVSD-SSDOTTSWSA-N 1 0 155.201 -0.718 50 0 ABAARO Cn1cc(N2CC[NH2+]CC2)cn1 37483279 169040168 /nfs/dbraw/zinc/04/01/68/169040168.db2.gz CEDXNHGVYPISPG-UHFFFAOYSA-N 1 0 166.228 -0.170 50 0 in-vitro ABAARO Cn1cc(N2CCC[C@@H]([NH3+])C2=O)cn1 68592155 169040194 /nfs/dbraw/zinc/04/01/94/169040194.db2.gz PHVAKYVNJQPQSD-MRVPVSSYSA-N 1 0 194.238 -0.126 50 0 in-vitro ABAARO Cn1cc(N2CC[C@H]([NH3+])C2)cn1 35737987 169040212 /nfs/dbraw/zinc/04/02/12/169040212.db2.gz AVSGFFKFDBTKQI-ZETCQYMHSA-N 1 0 166.228 -0.043 50 0 in-vitro ABAARO Cn1cc(C[C@H](C[NH3+])C(N)=O)cn1 20580097 169040319 /nfs/dbraw/zinc/04/03/19/169040319.db2.gz JITUXOPBZZPCTO-SSDOTTSWSA-N 1 0 182.227 -0.977 50 0 ABAARO Cn1cc(C[C@@H](C[NH3+])C(N)=O)cn1 20580094 169040470 /nfs/dbraw/zinc/04/04/70/169040470.db2.gz JITUXOPBZZPCTO-ZETCQYMHSA-N 1 0 182.227 -0.977 50 0 ABAARO Cn1cc(N2C[C@@H]([NH3+])CC2=O)cn1 35738247 169040589 /nfs/dbraw/zinc/04/05/89/169040589.db2.gz ZGHJDLZFQKKPKU-LURJTMIESA-N 1 0 180.211 -0.516 50 0 ABAARO Cn1cc(N2C[C@H]([NH3+])CC2=O)cn1 35738246 169040685 /nfs/dbraw/zinc/04/06/85/169040685.db2.gz ZGHJDLZFQKKPKU-ZCFIWIBFSA-N 1 0 180.211 -0.516 50 0 ABAARO Cn1cc(C[C@@H](C[NH3+])CO)cn1 20074838 169040719 /nfs/dbraw/zinc/04/07/19/169040719.db2.gz OMQYYQZHGGZKNH-ZETCQYMHSA-N 1 0 169.228 -0.470 50 0 ABAARO Cn1cc([C@@H]([NH3+])CO)cn1 38124695 169041257 /nfs/dbraw/zinc/04/12/57/169041257.db2.gz OZVXTNDTEWDMGH-LURJTMIESA-N 1 0 141.174 -0.588 50 0 in-vitro ABAARO Cn1cc([C@@H](O)C[NH3+])cn1 20216669 169041444 /nfs/dbraw/zinc/04/14/44/169041444.db2.gz QKHNQZUVFSQKFD-LURJTMIESA-N 1 0 141.174 -0.588 50 0 in-vitro ABAARO Cn1cc([C@H]([NH3+])CO)cn1 38124694 169041506 /nfs/dbraw/zinc/04/15/06/169041506.db2.gz OZVXTNDTEWDMGH-ZCFIWIBFSA-N 1 0 141.174 -0.588 50 0 in-vitro ABAARO Cn1cc(O)c(=O)cc1C[NH3+] 72281960 169041511 /nfs/dbraw/zinc/04/15/11/169041511.db2.gz CEFWEFPDYNGWGM-UHFFFAOYSA-N 1 0 154.169 -0.450 50 0 in-vitro ABAARO Cn1cc([C@@H]2NC(=O)CC[C@@H]2[NH3+])cn1 68577487 169041518 /nfs/dbraw/zinc/04/15/18/169041518.db2.gz RCGVCIKWTUKRDV-CBAPKCEASA-N 1 0 194.238 -0.302 50 0 ABAARO Cn1cc([C@@H]2C[NH2+]C[C@H]2CO)cn1 98113850 169042236 /nfs/dbraw/zinc/04/22/36/169042236.db2.gz WFBVMUXMTBDJRB-IUCAKERBSA-N 1 0 181.239 -0.285 50 0 in-vitro ABAARO Cn1cc([C@@](C)(O)C[NH3+])cn1 71372313 169042318 /nfs/dbraw/zinc/04/23/18/169042318.db2.gz TYVNHUYYFGJCRL-ZETCQYMHSA-N 1 0 155.201 -0.414 50 0 in-vitro ABAARO Cn1cc(NC2C[NH2+]C2)cn1 84416876 169042448 /nfs/dbraw/zinc/04/24/48/169042448.db2.gz IORQRCUVYUYDAL-UHFFFAOYSA-N 1 0 152.201 -0.196 50 0 ABAARO Cn1cc([C@@H]2NC(=O)CC[C@H]2[NH3+])cn1 68577483 169042497 /nfs/dbraw/zinc/04/24/97/169042497.db2.gz RCGVCIKWTUKRDV-APPZFPTMSA-N 1 0 194.238 -0.302 50 0 ABAARO Cn1cc[n+](C)c1 1704500 169043203 /nfs/dbraw/zinc/04/32/03/169043203.db2.gz HVVRUQBMAZRKPJ-UHFFFAOYSA-N 1 0 97.141 -0.150 50 0 in-vitro ABAARO Cn1cc([C@H]2NC(=O)CC[C@H]2[NH3+])cn1 68577481 169043581 /nfs/dbraw/zinc/04/35/81/169043581.db2.gz RCGVCIKWTUKRDV-VXNVDRBHSA-N 1 0 194.238 -0.302 50 0 ABAARO Cn1cc([C@H](O)C[NH3+])cn1 20216670 169043730 /nfs/dbraw/zinc/04/37/30/169043730.db2.gz QKHNQZUVFSQKFD-ZCFIWIBFSA-N 1 0 141.174 -0.588 50 0 in-vitro ABAARO Cn1cc([C@H]2NC(=O)CC[C@@H]2[NH3+])cn1 68577485 169043937 /nfs/dbraw/zinc/04/39/37/169043937.db2.gz RCGVCIKWTUKRDV-IONNQARKSA-N 1 0 194.238 -0.302 50 0 ABAARO Cn1cc([C@](C)(O)C[NH3+])cn1 71372312 169044002 /nfs/dbraw/zinc/04/40/02/169044002.db2.gz TYVNHUYYFGJCRL-SSDOTTSWSA-N 1 0 155.201 -0.414 50 0 in-vitro ABAARO Cn1ccc(C[NH3+])cc1=O 39078376 169044271 /nfs/dbraw/zinc/04/42/71/169044271.db2.gz ATKAUYDNXOBHBV-UHFFFAOYSA-N 1 0 138.170 -0.156 50 0 in-vitro ABAARO Cn1ccc(C[NH3+])n1 2559427 169044905 /nfs/dbraw/zinc/04/49/05/169044905.db2.gz SSXDUSOCSNXBPO-UHFFFAOYSA-N 1 0 111.148 -0.121 50 0 in-vitro ABAARO Cn1ccc(CC[NH3+])n1 43828266 169045400 /nfs/dbraw/zinc/04/54/00/169045400.db2.gz HVJSAASIIATSGA-UHFFFAOYSA-N 1 0 125.175 -0.079 50 0 in-vitro ABAARO Cn1ccc(N2CCC[C@@H]([NH3+])C2=O)n1 71373549 169045988 /nfs/dbraw/zinc/04/59/88/169045988.db2.gz GXVJMKKKYNEMNA-SSDOTTSWSA-N 1 0 194.238 -0.126 50 0 in-vitro ABAARO Cn1ccc(N2CCC[C@H]([NH3+])C2=O)n1 71373547 169046000 /nfs/dbraw/zinc/04/60/00/169046000.db2.gz GXVJMKKKYNEMNA-ZETCQYMHSA-N 1 0 194.238 -0.126 50 0 in-vitro ABAARO Cn1ccc(NC(=O)C[NH3+])n1 37471745 169046056 /nfs/dbraw/zinc/04/60/56/169046056.db2.gz OORREARDRZZTRL-UHFFFAOYSA-N 1 0 154.173 -0.683 50 0 in-vitro ABAARO Cn1ccc([C@H]([NH3+])CO)n1 82410003 169046168 /nfs/dbraw/zinc/04/61/68/169046168.db2.gz VCPRZYKEIPMTGJ-RXMQYKEDSA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1ccc(N2CC[C@H]([NH3+])C2)n1 68575474 169046204 /nfs/dbraw/zinc/04/62/04/169046204.db2.gz HWMQIGXDBKSZNN-ZETCQYMHSA-N 1 0 166.228 -0.043 50 0 in-vitro ABAARO Cn1ccc([C@@H]([NH3+])CO)n1 82410004 169046646 /nfs/dbraw/zinc/04/66/46/169046646.db2.gz VCPRZYKEIPMTGJ-YFKPBYRVSA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1ccc(N2CC[C@H]([NH3+])C2=O)n1 68575128 169046980 /nfs/dbraw/zinc/04/69/80/169046980.db2.gz ZDAJYANVWRSSAH-LURJTMIESA-N 1 0 180.211 -0.516 50 0 in-vitro ABAARO Cn1ccc(N2CC[C@@H]([NH3+])C2)n1 68575477 169047000 /nfs/dbraw/zinc/04/70/00/169047000.db2.gz HWMQIGXDBKSZNN-SSDOTTSWSA-N 1 0 166.228 -0.043 50 0 in-vitro ABAARO Cn1ccc(N2CC[C@@H]([NH3+])C2=O)n1 68575131 169047068 /nfs/dbraw/zinc/04/70/68/169047068.db2.gz ZDAJYANVWRSSAH-ZCFIWIBFSA-N 1 0 180.211 -0.516 50 0 in-vitro ABAARO Cn1cccc(C[NH3+])c1=O 62171180 169048042 /nfs/dbraw/zinc/04/80/42/169048042.db2.gz JDEADTYIKGFNGQ-UHFFFAOYSA-N 1 0 138.170 -0.156 50 0 ABAARO Cn1cccc1C(=O)NCC[NH3+] 20281219 169048417 /nfs/dbraw/zinc/04/84/17/169048417.db2.gz KYRHMGHAXQVVIQ-UHFFFAOYSA-N 1 0 167.212 -0.286 50 0 in-vitro ABAARO Cn1ccc[n+](C)c1=O 330946 169048722 /nfs/dbraw/zinc/04/87/22/169048722.db2.gz QDZAJCFWURBYNZ-UHFFFAOYSA-N 1 0 125.151 -0.790 50 0 ABAARO Cn1ccnc1CC[NH3+] 5116727 169050895 /nfs/dbraw/zinc/05/08/95/169050895.db2.gz XCKQBMQJPNDJLD-UHFFFAOYSA-N 1 0 125.175 -0.079 50 0 in-vitro ABAARO Cn1ccnc1C[NH2+]CCO 19090148 169050963 /nfs/dbraw/zinc/05/09/63/169050963.db2.gz CPWWBAFHFQKNFI-UHFFFAOYSA-N 1 0 155.201 -0.498 50 0 in-vitro ABAARO Cn1ccnc1N1CC[C@@H]([NH3+])C1 50606919 169051087 /nfs/dbraw/zinc/05/10/87/169051087.db2.gz XWLOZVSEQFNLKV-SSDOTTSWSA-N 1 0 166.228 -0.043 50 0 ABAARO Cn1ccnc1N1CC[NH2+]CC1 11920168 169051205 /nfs/dbraw/zinc/05/12/05/169051205.db2.gz OYBUININCBHVPI-UHFFFAOYSA-N 1 0 166.228 -0.170 50 0 in-vitro ABAARO Cn1ccnc1C1(O)CC[NH2+]CC1 4454049 169051820 /nfs/dbraw/zinc/05/18/20/169051820.db2.gz KDHIXBKIBCKZQU-UHFFFAOYSA-N 1 0 181.239 -0.009 50 0 ABAARO Cn1ccnc1C(N)=[NH2+] 39073750 169051933 /nfs/dbraw/zinc/05/19/33/169051933.db2.gz GVVKIVVYVZOKIP-UHFFFAOYSA-N 1 0 124.147 -0.296 50 0 in-vitro ABAARO Cn1ccnc1CN1CC[NH2+]CC1 22913505 169052678 /nfs/dbraw/zinc/05/26/78/169052678.db2.gz SOCFBKAXXSIIFD-UHFFFAOYSA-N 1 0 180.255 -0.175 50 0 in-vitro ABAARO Cn1ccnc1N1CC[C@H]([NH3+])C1 50606916 169052749 /nfs/dbraw/zinc/05/27/49/169052749.db2.gz XWLOZVSEQFNLKV-ZETCQYMHSA-N 1 0 166.228 -0.043 50 0 ABAARO Cn1ccnc1C[NH3+] 6658087 169052874 /nfs/dbraw/zinc/05/28/74/169052874.db2.gz PZSMLGOAJXSDMK-UHFFFAOYSA-N 1 0 111.148 -0.121 50 0 in-vitro ABAARO Cn1cc[nH+]c1NN 50605417 169053144 /nfs/dbraw/zinc/05/31/44/169053144.db2.gz PBBUFPQCPQHLQJ-UHFFFAOYSA-N 1 0 112.136 -0.294 50 0 in-vitro ABAARO Cn1ccnc1[C@H](O)C[NH3+] 4244012 169053761 /nfs/dbraw/zinc/05/37/61/169053761.db2.gz AJOFBNLXIBLIPM-RXMQYKEDSA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1ccnc1SCCNC(N)=[NH2+] 69739499 169053978 /nfs/dbraw/zinc/05/39/78/169053978.db2.gz UAYIRFUYDWNDEQ-UHFFFAOYSA-N 1 0 199.283 -0.005 50 0 ABAARO Cn1ccnc1[C@H]1C[NH2+]CCN1 98095553 169054001 /nfs/dbraw/zinc/05/40/01/169054001.db2.gz QZFJHSAPLHASTC-SSDOTTSWSA-N 1 0 166.228 -0.346 50 0 ABAARO Cn1ccnc1[C@@H]1C[NH2+]CCN1 98095552 169054171 /nfs/dbraw/zinc/05/41/71/169054171.db2.gz QZFJHSAPLHASTC-ZETCQYMHSA-N 1 0 166.228 -0.346 50 0 ABAARO Cn1ccnc1[C@@H](O)C[NH3+] 2554011 169054754 /nfs/dbraw/zinc/05/47/54/169054754.db2.gz AJOFBNLXIBLIPM-YFKPBYRVSA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1cnc(C[NH3+])n1 34617704 169054856 /nfs/dbraw/zinc/05/48/56/169054856.db2.gz SVCVEWHURPUENH-UHFFFAOYSA-N 1 0 112.136 -0.726 50 0 in-vitro ABAARO Cn1cnc2c(c1=O)CC[NH2+]C2 84249240 169055152 /nfs/dbraw/zinc/05/51/52/169055152.db2.gz LYWYQTFDWYZQHK-UHFFFAOYSA-N 1 0 165.196 -0.574 50 0 ABAARO Cn1cnc(CC[NH3+])c1 403051 169055288 /nfs/dbraw/zinc/05/52/88/169055288.db2.gz FHQDWPCFSJMNCT-UHFFFAOYSA-N 1 0 125.175 -0.079 50 0 endogenous,in-man ABAARO Cn1cnc(CCC[NH3+])n1 82838131 169055687 /nfs/dbraw/zinc/05/56/87/169055687.db2.gz WMLLVXMZSGSSEU-UHFFFAOYSA-N 1 0 140.190 -0.294 50 0 ABAARO Cn1cnc(C[NH3+])c1 4262660 169056743 /nfs/dbraw/zinc/05/67/43/169056743.db2.gz YSEAGFBRAQOCFM-UHFFFAOYSA-N 1 0 111.148 -0.121 50 0 in-vitro ABAARO Cn1cnc(CC[NH3+])n1 74942434 169056856 /nfs/dbraw/zinc/05/68/56/169056856.db2.gz XWBQALHNZUKXHB-UHFFFAOYSA-N 1 0 126.163 -0.684 50 0 in-vitro ABAARO Cn1cncc1[C@@H]([NH3+])CO 82838428 169057471 /nfs/dbraw/zinc/05/74/71/169057471.db2.gz HIVJYTGNPFBHNO-YFKPBYRVSA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1cncc1C[NH3+] 4262677 169057659 /nfs/dbraw/zinc/05/76/59/169057659.db2.gz PYAQTQXFMQWCHQ-UHFFFAOYSA-N 1 0 111.148 -0.121 50 0 ABAARO Cn1cncc1[C@H]([NH3+])CO 82838426 169057697 /nfs/dbraw/zinc/05/76/97/169057697.db2.gz HIVJYTGNPFBHNO-RXMQYKEDSA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1cncc1CC[NH3+] 403074 169057718 /nfs/dbraw/zinc/05/77/18/169057718.db2.gz CPAGZVLINCPJEH-UHFFFAOYSA-N 1 0 125.175 -0.079 50 0 endogenous,in-man ABAARO Cn1cnnc1C1C[NH2+]C1 23908324 169059373 /nfs/dbraw/zinc/05/93/73/169059373.db2.gz SHVPNNANYWBJCL-UHFFFAOYSA-N 1 0 138.174 -0.498 50 0 ABAARO Cn1cnnc1[C@@H]1C[NH2+]CCO1 54497601 169059390 /nfs/dbraw/zinc/05/93/90/169059390.db2.gz GFRCNEYVJKBKLH-LURJTMIESA-N 1 0 168.200 -0.524 50 0 ABAARO Cn1cnnc1N1CC[NH2+]CC1 59455955 169059394 /nfs/dbraw/zinc/05/93/94/169059394.db2.gz OEQQSRKLXHARQU-UHFFFAOYSA-N 1 0 167.216 -0.775 50 0 in-vitro ABAARO Cn1cnnc1[C@H]1CC[NH2+]C1 62132769 169059576 /nfs/dbraw/zinc/05/95/76/169059576.db2.gz OIZMGVQEOVIMOL-LURJTMIESA-N 1 0 152.201 -0.108 50 0 ABAARO Cn1cnnc1SC1C[NH2+]C1 54931761 169059639 /nfs/dbraw/zinc/05/96/39/169059639.db2.gz GSNSCMSAESJFJZ-UHFFFAOYSA-N 1 0 170.241 -0.121 50 0 ABAARO Cn1cnnc1CN1CC[C@@H]([NH3+])C1 70585277 169059731 /nfs/dbraw/zinc/05/97/31/169059731.db2.gz SHOHXBATXDACNX-SSDOTTSWSA-N 1 0 181.243 -0.652 50 0 ABAARO Cn1cnnc1SCC[NH3+] 19087795 169059788 /nfs/dbraw/zinc/05/97/88/169059788.db2.gz VJDWAEVSQZZGCP-UHFFFAOYSA-N 1 0 158.230 -0.134 50 0 in-vitro ABAARO Cn1cnnc1C[NH3+] 19809501 169059844 /nfs/dbraw/zinc/05/98/44/169059844.db2.gz GPTOVFBEQFGLMP-UHFFFAOYSA-N 1 0 112.136 -0.726 50 0 in-vitro ABAARO Cn1cnnc1[C@H]1C[NH2+]CCO1 54497602 169059856 /nfs/dbraw/zinc/05/98/56/169059856.db2.gz GFRCNEYVJKBKLH-ZCFIWIBFSA-N 1 0 168.200 -0.524 50 0 ABAARO Cn1cnnc1CN1CC[C@H]([NH3+])C1 70585276 169059887 /nfs/dbraw/zinc/05/98/87/169059887.db2.gz SHOHXBATXDACNX-ZETCQYMHSA-N 1 0 181.243 -0.652 50 0 ABAARO Cn1cnnc1CC[NH3+] 14987633 169059974 /nfs/dbraw/zinc/05/99/74/169059974.db2.gz OUROGIJRFJQLAW-UHFFFAOYSA-N 1 0 126.163 -0.684 50 0 in-vitro ABAARO Cn1cnnc1CCC[NH3+] 54497507 169060005 /nfs/dbraw/zinc/06/00/05/169060005.db2.gz HKIVZMPMDHNWNR-UHFFFAOYSA-N 1 0 140.190 -0.294 50 0 in-vitro ABAARO Cn1cnnc1[C@@H]1CC[NH2+]C1 62132768 169060082 /nfs/dbraw/zinc/06/00/82/169060082.db2.gz OIZMGVQEOVIMOL-ZCFIWIBFSA-N 1 0 152.201 -0.108 50 0 in-vitro ABAARO Cn1nc(N)c2c1C[NH2+]C2 83267544 169061515 /nfs/dbraw/zinc/06/15/15/169061515.db2.gz LHKWEZVACBSTHF-UHFFFAOYSA-N 1 0 138.174 -0.395 50 0 ABAARO Cn1nc(CO)c2c1C[NH2+]CC2 96341524 169061791 /nfs/dbraw/zinc/06/17/91/169061791.db2.gz UQRJUWNZLANVEO-UHFFFAOYSA-N 1 0 167.212 -0.442 50 0 ABAARO Cn1nc(CO)c2c1CC[NH2+]C2 47218848 169061946 /nfs/dbraw/zinc/06/19/46/169061946.db2.gz XXGJXWZYCCJXKI-UHFFFAOYSA-N 1 0 167.212 -0.442 50 0 ABAARO Cn1nc(C(N)=O)c2c1CC[NH2+]C2 72109533 169062003 /nfs/dbraw/zinc/06/20/03/169062003.db2.gz PGHGGDLINALNJD-UHFFFAOYSA-N 1 0 180.211 -0.835 50 0 in-vitro ABAARO Cn1nc2c(c1C[NH3+])COCC2 107300018 169062434 /nfs/dbraw/zinc/06/24/34/169062434.db2.gz FAPWQUFZZGJCEV-UHFFFAOYSA-N 1 0 167.212 -0.049 50 0 ABAARO Cn1nc2c(cc1=O)C[NH2+]CC2 63169781 169062494 /nfs/dbraw/zinc/06/24/94/169062494.db2.gz VQKHNWPVBIRRNP-UHFFFAOYSA-N 1 0 165.196 -0.574 50 0 in-vitro ABAARO Cn1nc2ncc3c([n+]2n1)CCCC3 78041 169062785 /nfs/dbraw/zinc/06/27/85/169062785.db2.gz OAICDOQEEYHNIS-UHFFFAOYSA-N 1 0 190.230 -0.172 50 0 ABAARO Cn1nc([C@@H]2CCC[NH2+]2)nc1N 128313159 169063532 /nfs/dbraw/zinc/06/35/32/169063532.db2.gz RNJFPLPJNNUIGM-YFKPBYRVSA-N 1 0 167.216 -0.178 50 0 ABAARO Cn1ncc(CCC[NH3+])n1 238850472 169063589 /nfs/dbraw/zinc/06/35/89/169063589.db2.gz BUEANCSGTDXMMH-UHFFFAOYSA-N 1 0 140.190 -0.294 50 0 in-vitro ABAARO Cn1ncc(C[NH3+])n1 104586237 169063892 /nfs/dbraw/zinc/06/38/92/169063892.db2.gz GRICOPNPZSTXAI-UHFFFAOYSA-N 1 0 112.136 -0.726 50 0 in-vitro ABAARO Cn1ncc2c(c1=O)CC[NH2+]C2 95098008 169065251 /nfs/dbraw/zinc/06/52/51/169065251.db2.gz ONXQLQRHTAWBQP-UHFFFAOYSA-N 1 0 165.196 -0.574 50 0 ABAARO Cn1ncc2c(NCC[NH3+])ncnc21 3852423 169065513 /nfs/dbraw/zinc/06/55/13/169065513.db2.gz GXZGQUHACUEXCR-UHFFFAOYSA-N 1 0 192.226 -0.266 50 0 ABAARO Cn1ncc2c(NN)[nH+]cnc21 4353307 169065653 /nfs/dbraw/zinc/06/56/53/169065653.db2.gz DZCWBKIIPGWKNI-UHFFFAOYSA-N 1 0 164.172 -0.351 50 0 in-vitro ABAARO Cn1ncnc1NCC[NH3+] 72324013 169067081 /nfs/dbraw/zinc/06/70/81/169067081.db2.gz LDHYMADOONFXAL-UHFFFAOYSA-N 1 0 141.178 -0.814 50 0 ABAARO Cn1nccc1[C@@H]([NH3+])CO 82838491 169067216 /nfs/dbraw/zinc/06/72/16/169067216.db2.gz CWYPOBWZHYYXOB-YFKPBYRVSA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1ncnc1C[NH3+] 20443402 169067435 /nfs/dbraw/zinc/06/74/35/169067435.db2.gz UYDIYTPFKQIUCB-UHFFFAOYSA-N 1 0 112.136 -0.726 50 0 in-vitro ABAARO Cn1nccc1[C@H]([NH3+])CO 82838489 169067446 /nfs/dbraw/zinc/06/74/46/169067446.db2.gz CWYPOBWZHYYXOB-RXMQYKEDSA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1nccc1[C@H](O)C[NH3+] 82838493 169067555 /nfs/dbraw/zinc/06/75/55/169067555.db2.gz NZBKHMGUTTZJGN-ZCFIWIBFSA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1nccc1[C@@H](O)C[NH3+] 82838495 169068043 /nfs/dbraw/zinc/06/80/43/169068043.db2.gz NZBKHMGUTTZJGN-LURJTMIESA-N 1 0 141.174 -0.588 50 0 ABAARO Cn1ncnc1CCC[NH3+] 54498631 169068320 /nfs/dbraw/zinc/06/83/20/169068320.db2.gz DVAVNABGXURAEU-UHFFFAOYSA-N 1 0 140.190 -0.294 50 0 ABAARO Cn1nccc1[C@@H]1NC(=O)CC[C@H]1[NH3+] 164800525 169068436 /nfs/dbraw/zinc/06/84/36/169068436.db2.gz ILJMTLNANLVYOF-HZGVNTEJSA-N 1 0 194.238 -0.302 50 0 ABAARO Cn1ncnc1CC[NH3+] 19091030 169068654 /nfs/dbraw/zinc/06/86/54/169068654.db2.gz PSVMALBLCATEMC-UHFFFAOYSA-N 1 0 126.163 -0.684 50 0 in-vitro ABAARO Cn1nncc1CC[NH3+] 62299113 169069157 /nfs/dbraw/zinc/06/91/57/169069157.db2.gz IBVIBWUIMOVFOH-UHFFFAOYSA-N 1 0 126.163 -0.684 50 0 ABAARO Cn1nnnc1C1CC[NH2+]CC1 83963148 169069307 /nfs/dbraw/zinc/06/93/07/169069307.db2.gz BMTDIQWEYQKVCR-UHFFFAOYSA-N 1 0 167.216 -0.323 50 0 ABAARO Cn1nnc2c1C[C@H]([NH3+])CC2 82407595 169069352 /nfs/dbraw/zinc/06/93/52/169069352.db2.gz KNGLSUWCXOCEKZ-RXMQYKEDSA-N 1 0 152.201 -0.369 50 0 ABAARO Cn1nnnc1S[C@H]1CC[NH2+]C1 51784020 169069517 /nfs/dbraw/zinc/06/95/17/169069517.db2.gz XXJLCGVXZKARLI-YFKPBYRVSA-N 1 0 185.256 -0.336 50 0 ABAARO Cn1nnnc1S[C@@H]1CC[NH2+]C1 51784019 169069554 /nfs/dbraw/zinc/06/95/54/169069554.db2.gz XXJLCGVXZKARLI-RXMQYKEDSA-N 1 0 185.256 -0.336 50 0 ABAARO Cn1nnnc1SCC[NH3+] 2643677 169069897 /nfs/dbraw/zinc/06/98/97/169069897.db2.gz FSDREOUPUVVLSF-UHFFFAOYSA-N 1 0 159.218 -0.739 50 0 in-vitro ABAARO Cn1nncc1C[NH3+] 62299111 169070060 /nfs/dbraw/zinc/07/00/60/169070060.db2.gz PVWKPXNAMNJOFY-UHFFFAOYSA-N 1 0 112.136 -0.726 50 0 ABAARO Cn1nnnc1N1CCC([NH3+])CC1 57218553 169070185 /nfs/dbraw/zinc/07/01/85/169070185.db2.gz DKDYYZLEFADZGZ-UHFFFAOYSA-N 1 0 182.231 -0.862 50 0 in-vitro ABAARO Cn1nnnc1SC1C[NH2+]C1 54931771 169070313 /nfs/dbraw/zinc/07/03/13/169070313.db2.gz NJLDQWQSPSHNMW-UHFFFAOYSA-N 1 0 171.229 -0.726 50 0 ABAARO Cn1nnc2c1C[C@@H]([NH3+])CC2 82407594 169070428 /nfs/dbraw/zinc/07/04/28/169070428.db2.gz KNGLSUWCXOCEKZ-YFKPBYRVSA-N 1 0 152.201 -0.369 50 0 ABAARO FC1CN(C2C[NH2+]C2)C1 72267100 169075948 /nfs/dbraw/zinc/07/59/48/169075948.db2.gz GOHCCEMRDKHTIF-UHFFFAOYSA-N 1 0 130.166 -0.388 50 0 in-vitro ABAARO FC1(F)CN(C2C[NH2+]C2)C1 167462676 169076712 /nfs/dbraw/zinc/07/67/12/169076712.db2.gz RPGMLHHKLFTYAV-UHFFFAOYSA-N 1 0 148.156 -0.091 50 0 ABAARO FC1C[NH2+]C1 2547826 169077857 /nfs/dbraw/zinc/07/78/57/169077857.db2.gz WQYAZBFZFIUIPL-UHFFFAOYSA-N 1 0 75.086 -0.072 50 0 in-vitro ABAARO FC[C@@H]1C[NH2+]CCO1 136929245 169078331 /nfs/dbraw/zinc/07/83/31/169078331.db2.gz RZDBTESSDPWAMG-RXMQYKEDSA-N 1 0 119.139 -0.056 50 0 ABAARO FCCOC1C[NH2+]C1 42769729 169079274 /nfs/dbraw/zinc/07/92/74/169079274.db2.gz FDFQAIBXMIUANA-UHFFFAOYSA-N 1 0 119.139 -0.056 50 0 in-vitro ABAARO FCCN1CC[NH2+]CC1 39077947 169079356 /nfs/dbraw/zinc/07/93/56/169079356.db2.gz QXROJWBPMDWCPN-UHFFFAOYSA-N 1 0 132.182 -0.139 50 0 in-vitro ABAARO FC[C@H]1C[NH2+]CCO1 136929303 169079943 /nfs/dbraw/zinc/07/99/43/169079943.db2.gz RZDBTESSDPWAMG-YFKPBYRVSA-N 1 0 119.139 -0.056 50 0 ABAARO NC[C@H]1CCC[C@H](CO)[NH2+]1 95829278 169216538 /nfs/dbraw/zinc/21/65/38/169216538.db2.gz RTYTZZYIWQDEMR-RNFRBKRXSA-N 1 0 144.218 -0.552 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCOCO1 78210778 169216609 /nfs/dbraw/zinc/21/66/09/169216609.db2.gz UEQMYKCUYXJRAZ-RXMQYKEDSA-N 1 0 117.148 -0.292 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCCS1(=O)=O 28531651 169216633 /nfs/dbraw/zinc/21/66/33/169216633.db2.gz KEVGTNCSNMGZGG-RXMQYKEDSA-N 1 0 149.215 -0.478 50 0 in-vitro ABAARO NC[C@H]1CC[NH2+]1 38540400 169216680 /nfs/dbraw/zinc/21/66/80/169216680.db2.gz MRYNEEIGLSDRKH-SCSAIBSYSA-N 1 0 86.138 -0.693 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCNC(=O)C1 77031585 169216696 /nfs/dbraw/zinc/21/66/96/169216696.db2.gz BSSUPYKXVPAKLX-YFKPBYRVSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO [NH3+]C[C@H]1COC(=O)N1 83253470 169216989 /nfs/dbraw/zinc/21/69/89/169216989.db2.gz SEMURSKJWYPYKW-VKHMYHEASA-N 1 0 116.120 -0.947 50 0 in-vitro ABAARO NC(=[NH2+])CF 4682901 169135665 /nfs/dbraw/zinc/13/56/65/169135665.db2.gz HAIYEFMGUXOXIY-UHFFFAOYSA-N 1 0 76.074 -0.108 50 0 in-vitro ABAARO NC(=[NH2+])CN1CCOCC1 19474107 169136007 /nfs/dbraw/zinc/13/60/07/169136007.db2.gz ZOGISVNCCRKCKA-UHFFFAOYSA-N 1 0 143.190 -0.745 50 0 in-vitro ABAARO NC(=[NH2+])CCO 1439103 169136055 /nfs/dbraw/zinc/13/60/55/169136055.db2.gz PFDXDMXJMLPQIL-UHFFFAOYSA-N 1 0 88.110 -0.695 50 0 in-vitro ABAARO NC(=[NH2+])CCN1CCOCC1 19519461 169136146 /nfs/dbraw/zinc/13/61/46/169136146.db2.gz CYSPQNKPCYUJJN-UHFFFAOYSA-N 1 0 157.217 -0.355 50 0 ABAARO NC(=[NH2+])CCn1cncn1 19517855 169136586 /nfs/dbraw/zinc/13/65/86/169136586.db2.gz KAULSDGRVVSEKF-UHFFFAOYSA-N 1 0 139.162 -0.396 50 0 ABAARO NC(=[NH2+])CCCO 14806486 169136987 /nfs/dbraw/zinc/13/69/87/169136987.db2.gz FGGKESDTDWWERY-UHFFFAOYSA-N 1 0 102.137 -0.305 50 0 in-vitro ABAARO NC(=[NH2+])N1CCCC1 160882 169137316 /nfs/dbraw/zinc/13/73/16/169137316.db2.gz PIGIRWPZTWLVLB-UHFFFAOYSA-N 1 0 113.164 -0.024 50 0 in-vitro ABAARO NC(=[NH2+])NCCCC[C@@H]([NH3+])C(=O)[O-] 2041821 169137346 /nfs/dbraw/zinc/13/73/46/169137346.db2.gz QUOGESRFPZDMMT-RXMQYKEDSA-N 1 0 188.231 -0.948 50 0 biogenic,in-vitro ABAARO NC(=[NH2+])NCc1cc[nH]n1 52020258 169137429 /nfs/dbraw/zinc/13/74/29/169137429.db2.gz DLUGITGTNQMSNY-UHFFFAOYSA-N 1 0 139.162 -0.607 50 0 ABAARO NC(=[NH2+])NCCCCCO 2534065 169137464 /nfs/dbraw/zinc/13/74/64/169137464.db2.gz FYDLXTRMKJRISK-UHFFFAOYSA-N 1 0 145.206 -0.368 50 0 in-vitro ABAARO NC(=[NH2+])Cn1cncn1 2558730 169137543 /nfs/dbraw/zinc/13/75/43/169137543.db2.gz ZONUQYCSOJPVAY-UHFFFAOYSA-N 1 0 125.135 -0.786 50 0 in-vitro ABAARO NC(=[NH2+])Cn1cccn1 19484779 169137599 /nfs/dbraw/zinc/13/75/99/169137599.db2.gz SCSJUIZPWDBNFV-UHFFFAOYSA-N 1 0 124.147 -0.181 50 0 ABAARO NC(=[NH2+])NCC1CC1 26383780 169137620 /nfs/dbraw/zinc/13/76/20/169137620.db2.gz SOWLRADFQOJCQA-UHFFFAOYSA-N 1 0 113.164 -0.121 50 0 ABAARO NC(=[NH2+])NC1CCOCC1 52019810 169137768 /nfs/dbraw/zinc/13/77/68/169137768.db2.gz AERHQVIADZNUCA-UHFFFAOYSA-N 1 0 143.190 -0.352 50 0 in-vitro ABAARO NC(=[NH2+])NC[C@H]1CCCO1 4777045 169137890 /nfs/dbraw/zinc/13/78/90/169137890.db2.gz ZZMZRAJYIBXOSH-RXMQYKEDSA-N 1 0 143.190 -0.352 50 0 ABAARO NC(=[NH2+])NCC(=O)N1CCCC1 58159603 169137902 /nfs/dbraw/zinc/13/79/02/169137902.db2.gz FDEUYIYCJOZBMF-UHFFFAOYSA-N 1 0 170.216 -0.908 50 0 ABAARO NC(=[NH2+])NC[C@@H]1CCCO1 2430554 169137966 /nfs/dbraw/zinc/13/79/66/169137966.db2.gz ZZMZRAJYIBXOSH-YFKPBYRVSA-N 1 0 143.190 -0.352 50 0 ABAARO NC(=[NH2+])NCC1CCOCC1 70162862 169137976 /nfs/dbraw/zinc/13/79/76/169137976.db2.gz ZTNPGIVRKQRKKY-UHFFFAOYSA-N 1 0 157.217 -0.104 50 0 ABAARO NC(=[NH2+])Cn1ccnc1 19518828 169138010 /nfs/dbraw/zinc/13/80/10/169138010.db2.gz ORTAIQBSPGVIGW-UHFFFAOYSA-N 1 0 124.147 -0.181 50 0 ABAARO NC(=[NH2+])N1CCOCC1 3631913 169138031 /nfs/dbraw/zinc/13/80/31/169138031.db2.gz WCUWHUUPGXCMMQ-UHFFFAOYSA-N 1 0 129.163 -0.788 50 0 in-vitro ABAARO NC(=[NH2+])NCCCC[C@H]([NH3+])C(=O)[O-] 1529320 169138068 /nfs/dbraw/zinc/13/80/68/169138068.db2.gz QUOGESRFPZDMMT-YFKPBYRVSA-N 1 0 188.231 -0.948 50 0 endogenous,in-man ABAARO NC(=[NH2+])N1CCC1 26510259 169138238 /nfs/dbraw/zinc/13/82/38/169138238.db2.gz YOYWPDYQVWWKMW-UHFFFAOYSA-N 1 0 99.137 -0.414 50 0 ABAARO NC(=[NH2+])N1CCCC1=O 22521270 169138261 /nfs/dbraw/zinc/13/82/61/169138261.db2.gz VDPGFYSGVJSLJE-UHFFFAOYSA-N 1 0 127.147 -0.498 50 0 ABAARO NC(=[NH2+])N1CCSCC1 152859 169138331 /nfs/dbraw/zinc/13/83/31/169138331.db2.gz GVSFKEBTNQAYGX-UHFFFAOYSA-N 1 0 145.231 -0.071 50 0 ABAARO NC(=[NH2+])NC1CC1 1458849 169138492 /nfs/dbraw/zinc/13/84/92/169138492.db2.gz AYTUUEWDUBHMBC-UHFFFAOYSA-N 1 0 99.137 -0.368 50 0 ABAARO NC(=[NH2+])N1CCC(C(N)=O)CC1 10153166 169138549 /nfs/dbraw/zinc/13/85/49/169138549.db2.gz QFGVQBWUAUNTHX-UHFFFAOYSA-N 1 0 170.216 -0.923 50 0 ABAARO NC(=[NH2+])SCC(N)=O 82551691 169138792 /nfs/dbraw/zinc/13/87/92/169138792.db2.gz IGJZOYGGYCSJFB-UHFFFAOYSA-N 1 0 133.176 -0.902 50 0 ABAARO NC(=[NH2+])S[C@H]1CCOC1=O 6261940 169139140 /nfs/dbraw/zinc/13/91/40/169139140.db2.gz SWSZVRKTNAOZBA-VKHMYHEASA-N 1 0 160.198 -0.071 50 0 ABAARO NC(=[NH2+])[C@H]1CCOC1 51691207 169139460 /nfs/dbraw/zinc/13/94/60/169139460.db2.gz VHYMNMJOIQJRTJ-BYPYZUCNSA-N 1 0 114.148 -0.041 50 0 ABAARO NC(=[NH2+])[C@H]1CCC[NH2+]1 71294766 169139482 /nfs/dbraw/zinc/13/94/82/169139482.db2.gz SYERHLYFHUKCKP-SCSAIBSYSA-N 1 0 113.164 -0.326 50 0 in-vitro ABAARO NC(=[NH2+])c1cc(N)ccn1 61814362 169139561 /nfs/dbraw/zinc/13/95/61/169139561.db2.gz VHDNEOWUSNNQSJ-UHFFFAOYSA-N 1 0 136.158 -0.052 50 0 in-vitro ABAARO NC(=[NH2+])[C@@H]1CCOC1 51691205 169139707 /nfs/dbraw/zinc/13/97/07/169139707.db2.gz VHYMNMJOIQJRTJ-SCSAIBSYSA-N 1 0 114.148 -0.041 50 0 ABAARO NC(=[NH2+])S[C@@H]1CCOC1=O 6261939 169139755 /nfs/dbraw/zinc/13/97/55/169139755.db2.gz SWSZVRKTNAOZBA-GSVOUGTGSA-N 1 0 160.198 -0.071 50 0 ABAARO NC(=[NH2+])c1cc(=O)cc[nH]1 61814595 169140020 /nfs/dbraw/zinc/14/00/20/169140020.db2.gz ZPLQDNXBMGVFHJ-UHFFFAOYSA-N 1 0 137.142 -0.341 50 0 in-vitro ABAARO NC(=[NH2+])SCCO 3865389 169140049 /nfs/dbraw/zinc/14/00/49/169140049.db2.gz CKCQXLZVTHFENO-UHFFFAOYSA-N 1 0 120.177 -0.395 50 0 in-vitro ABAARO NC(=[NH2+])n1cccn1 4217344 169140465 /nfs/dbraw/zinc/14/04/65/169140465.db2.gz UCQFSGCWHRTMGG-UHFFFAOYSA-N 1 0 110.120 -0.375 50 0 in-man ABAARO NC(=[NH2+])c1ccnc(-n2cncn2)c1 19431755 169140534 /nfs/dbraw/zinc/14/05/34/169140534.db2.gz BENYCRGHPAJJGW-UHFFFAOYSA-N 1 0 188.194 -0.054 50 0 in-vitro ABAARO NC(=[NH2+])c1cccc(=O)[nH]1 78725004 169140579 /nfs/dbraw/zinc/14/05/79/169140579.db2.gz CLVWNQLVGYFASG-UHFFFAOYSA-N 1 0 137.142 -0.341 50 0 in-vitro ABAARO NC(=[NH2+])c1ccncn1 39052138 169140685 /nfs/dbraw/zinc/14/06/85/169140685.db2.gz QSAPNXNLWSGIPY-UHFFFAOYSA-N 1 0 122.131 -0.239 50 0 ABAARO NC(=[NH2+])n1cncn1 6585615 169140718 /nfs/dbraw/zinc/14/07/18/169140718.db2.gz CDIOIIJXUJXYPB-UHFFFAOYSA-N 1 0 111.108 -0.980 50 0 in-vivo ABAARO NC(=[NH2+])c1ccc(S(N)(=O)=O)cc1 1668262 169141071 /nfs/dbraw/zinc/14/10/71/169141071.db2.gz IPNCNKQHACLMOV-UHFFFAOYSA-N 1 0 199.235 -0.382 50 0 ABAARO NC(=[NH2+])c1cncnc1 14807888 169141107 /nfs/dbraw/zinc/14/11/07/169141107.db2.gz KYPREUXQEYJYPR-UHFFFAOYSA-N 1 0 122.131 -0.239 50 0 in-vitro ABAARO NC(=[NH2+])c1ccc(N)cn1 88189507 169141431 /nfs/dbraw/zinc/14/14/31/169141431.db2.gz DAUFSFMGZXFQRL-UHFFFAOYSA-N 1 0 136.158 -0.052 50 0 ABAARO NC(=[NH2+])c1cn[nH]c1 75847663 169141517 /nfs/dbraw/zinc/14/15/17/169141517.db2.gz LVYGOGLQIFYMGG-UHFFFAOYSA-N 1 0 110.120 -0.306 50 0 ABAARO NC(=[NH2+])c1ccc[nH]c1=O 1442790 169141806 /nfs/dbraw/zinc/14/18/06/169141806.db2.gz QZTKIXAQVKCAFG-UHFFFAOYSA-N 1 0 137.142 -0.341 50 0 ABAARO NC(=[NH2+])c1ncc[nH]1 75847780 169141858 /nfs/dbraw/zinc/14/18/58/169141858.db2.gz QWASYWCALRURNQ-UHFFFAOYSA-N 1 0 110.120 -0.306 50 0 ABAARO NC(=[NH2+])c1cccc(N)n1 81621137 169141970 /nfs/dbraw/zinc/14/19/70/169141970.db2.gz YLMYNNYTGBJFCA-UHFFFAOYSA-N 1 0 136.158 -0.052 50 0 in-vitro ABAARO NC(=[NH2+])c1cnccn1 1442804 169141984 /nfs/dbraw/zinc/14/19/84/169141984.db2.gz CEEVRMDYKKNRAW-UHFFFAOYSA-N 1 0 122.131 -0.239 50 0 in-vitro ABAARO NC(=O)[C@@H]1C[C@H](O)C[NH2+]1 82068167 169142570 /nfs/dbraw/zinc/14/25/70/169142570.db2.gz OJSXAYGYRGXDSQ-IMJSIDKUSA-N 1 0 130.147 -0.756 50 0 in-vitro ABAARO NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 82068168 169142889 /nfs/dbraw/zinc/14/28/89/169142889.db2.gz OJSXAYGYRGXDSQ-DMTCNVIQSA-N 1 0 130.147 -0.756 50 0 in-vitro ABAARO NNC(=[NH2+])C1CC1 4202550 169142959 /nfs/dbraw/zinc/14/29/59/169142959.db2.gz NRNOONVPBHULFC-UHFFFAOYSA-N 1 0 99.137 -0.163 50 0 in-vitro ABAARO NC(=S)C[NH3+] 5828194 169143057 /nfs/dbraw/zinc/14/30/57/169143057.db2.gz HFCQQLLYVUSCRE-UHFFFAOYSA-N 1 0 90.151 -0.148 50 0 in-vitro ABAARO NC(=O)C[NH3+] 35874641 169143695 /nfs/dbraw/zinc/14/36/95/169143695.db2.gz BEBCJVAWIBVWNZ-UHFFFAOYSA-N 1 0 74.083 -0.520 50 0 in-vivo ABAARO [NH2+]=C1N[C@@H]2CS(=O)(=O)C[C@H]2S1 4136911 169144038 /nfs/dbraw/zinc/14/40/38/169144038.db2.gz XIMHBDOHPATAIR-QWWZWVQMSA-N 1 0 192.265 -0.577 50 0 ABAARO [NH2+]=C1N[C@H]2CS(=O)(=O)C[C@H]2S1 1785364 169145424 /nfs/dbraw/zinc/14/54/24/169145424.db2.gz XIMHBDOHPATAIR-IUYQGCFVSA-N 1 0 192.265 -0.577 50 0 ABAARO NC(=O)C1([NH3+])CCCC1 2383265 169145876 /nfs/dbraw/zinc/14/58/76/169145876.db2.gz YGVGITVCEHRBDK-UHFFFAOYSA-N 1 0 128.175 -0.257 50 0 in-vitro ABAARO NC(=O)C1([NH3+])CCC1 37941168 169146041 /nfs/dbraw/zinc/14/60/41/169146041.db2.gz SILFUQGFSMYYME-UHFFFAOYSA-N 1 0 114.148 -0.647 50 0 in-vitro ABAARO NC(=O)C1(N2CC[NH2+]CC2)CCCC1 37945688 169146055 /nfs/dbraw/zinc/14/60/55/169146055.db2.gz UPCXECJVRKDQSJ-UHFFFAOYSA-N 1 0 197.282 -0.310 50 0 in-vitro ABAARO NC(=O)C1([NH3+])CCSCC1 41048787 169146351 /nfs/dbraw/zinc/14/63/51/169146351.db2.gz CVOPGIXOTHYODU-UHFFFAOYSA-N 1 0 160.242 -0.304 50 0 ABAARO NC(=O)C1([NH3+])Cc2ccccc2C1 37870585 169146416 /nfs/dbraw/zinc/14/64/16/169146416.db2.gz SYVNOQNYJLAPSG-UHFFFAOYSA-N 1 0 176.219 -0.032 50 0 in-vitro ABAARO NC(=O)C1(NC2CC2)CC[NH2+]CC1 32628286 169146749 /nfs/dbraw/zinc/14/67/49/169146749.db2.gz ZEBZPUSAQBYXPM-UHFFFAOYSA-N 1 0 183.255 -0.654 50 0 in-vitro ABAARO NC(=O)C1CCC([NH3+])CC1 12505678 169147367 /nfs/dbraw/zinc/14/73/67/169147367.db2.gz UDPBBKMADGQOBX-UHFFFAOYSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO NC(=O)CC1C[NH2+]C1 81745977 169147630 /nfs/dbraw/zinc/14/76/30/169147630.db2.gz JELHGGHSSHUANV-UHFFFAOYSA-N 1 0 114.148 -0.919 50 0 in-vitro ABAARO NC(=O)C12CC[NH+](CC1)C2 34624040 169148041 /nfs/dbraw/zinc/14/80/41/169148041.db2.gz SZWZKCNJKSJNIQ-UHFFFAOYSA-N 1 0 140.186 -0.433 50 0 ABAARO NC(=O)C1CC([NH3+])C1 74942211 169148117 /nfs/dbraw/zinc/14/81/17/169148117.db2.gz FABRNCRSZARATD-UHFFFAOYSA-N 1 0 114.148 -0.791 50 0 ABAARO NC(=O)CC1CC[NH2+]CC1 19090957 169148168 /nfs/dbraw/zinc/14/81/68/169148168.db2.gz NWVSHHSCDXUYRS-UHFFFAOYSA-N 1 0 142.202 -0.139 50 0 in-vitro ABAARO NC(=O)CC1([NH3+])CCC1 74941845 169148285 /nfs/dbraw/zinc/14/82/85/169148285.db2.gz JJENLBXBQJYLIH-UHFFFAOYSA-N 1 0 128.175 -0.257 50 0 in-vitro ABAARO NC(=O)C1CC[NH2+]CC1 3860530 169148344 /nfs/dbraw/zinc/14/83/44/169148344.db2.gz DPBWFNDFMCCGGJ-UHFFFAOYSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO NC(=O)CC1([NH3+])CCOCC1 72311456 169148393 /nfs/dbraw/zinc/14/83/93/169148393.db2.gz PIMPWIPMNDJNBZ-UHFFFAOYSA-N 1 0 158.201 -0.630 50 0 in-vitro ABAARO NC(=O)CC[NH+]1CCCC1 6295589 169148863 /nfs/dbraw/zinc/14/88/63/169148863.db2.gz CGKYDLSLIFODDP-UHFFFAOYSA-N 1 0 142.202 -0.042 50 0 in-vitro ABAARO NC(=O)CC[NH+]1CCOCC1 19287199 169148955 /nfs/dbraw/zinc/14/89/55/169148955.db2.gz ZDIHWYALGKICMJ-UHFFFAOYSA-N 1 0 158.201 -0.806 50 0 ABAARO NC(=O)CC[n+]1ccccc1 393591 169149445 /nfs/dbraw/zinc/14/94/45/169149445.db2.gz GBUSNBKSACDYGF-UHFFFAOYSA-O 1 0 151.189 -0.151 50 0 ABAARO NC(=O)CC[C@@H]([NH3+])C(=O)N1CCCC1 95221205 169149549 /nfs/dbraw/zinc/14/95/49/169149549.db2.gz FAAZAHIRCXGFFM-SSDOTTSWSA-N 1 0 199.254 -0.798 50 0 ABAARO NC(=O)CC[NH2+]C[C@@H]1CCCO1 19736905 169149780 /nfs/dbraw/zinc/14/97/80/169149780.db2.gz INOLLFDRRIHKGC-ZETCQYMHSA-N 1 0 172.228 -0.370 50 0 ABAARO NC(=O)CC[NH2+]C[C@H]1CCCO1 19736906 169149795 /nfs/dbraw/zinc/14/97/95/169149795.db2.gz INOLLFDRRIHKGC-SSDOTTSWSA-N 1 0 172.228 -0.370 50 0 ABAARO NC(=O)CC[C@H]([NH3+])C(=O)N1CCCC1 34049861 169149857 /nfs/dbraw/zinc/14/98/57/169149857.db2.gz FAAZAHIRCXGFFM-ZETCQYMHSA-N 1 0 199.254 -0.798 50 0 ABAARO NC(=O)C[N@H+](C[C@H]1CCOC1)C1CC1 58403690 169150341 /nfs/dbraw/zinc/15/03/41/169150341.db2.gz LHZNURJSVAGNDF-MRVPVSSYSA-N 1 0 198.266 -0.027 50 0 ABAARO NC(=O)C[NH2+]C1CC1 19277307 169150590 /nfs/dbraw/zinc/15/05/90/169150590.db2.gz PCVOBSZOJJBJJP-UHFFFAOYSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO NC(=O)C[NH+]1CCCCC1 14193517 169151338 /nfs/dbraw/zinc/15/13/38/169151338.db2.gz OFILXYRUXDYLLS-UHFFFAOYSA-N 1 0 142.202 -0.042 50 0 in-vitro ABAARO NC(=O)CNCCC[NH+]1CCCC1 42213881 169151504 /nfs/dbraw/zinc/15/15/04/169151504.db2.gz SHDWERXFBZKARQ-UHFFFAOYSA-N 1 0 185.271 -0.453 50 0 ABAARO NC(=O)C[N@H+](C[C@@H]1CCOC1)C1CC1 58403687 169151703 /nfs/dbraw/zinc/15/17/03/169151703.db2.gz LHZNURJSVAGNDF-QMMMGPOBSA-N 1 0 198.266 -0.027 50 0 ABAARO NC(=O)C[NH2+]Cc1cccnc1 95939013 169151826 /nfs/dbraw/zinc/15/18/26/169151826.db2.gz BYKHLGJISZHDKU-UHFFFAOYSA-N 1 0 165.196 -0.344 50 0 ABAARO NC(=O)C[NH+]1CCCC1 394090 169151957 /nfs/dbraw/zinc/15/19/57/169151957.db2.gz LBTUTDYXOOUODJ-UHFFFAOYSA-N 1 0 128.175 -0.433 50 0 ABAARO NC(=O)C[NH2+]C1CCOCC1 36303699 169152187 /nfs/dbraw/zinc/15/21/87/169152187.db2.gz VECCPUSGDDYIIH-UHFFFAOYSA-N 1 0 158.201 -0.760 50 0 ABAARO NC(=O)CSc1nc(N)cc(N)[nH+]1 995428 169152820 /nfs/dbraw/zinc/15/28/20/169152820.db2.gz GIDKNVGNRGBGSX-UHFFFAOYSA-N 1 0 199.239 -0.782 50 0 ABAARO NC(=O)C[C@@H]([NH3+])C1CCOCC1 52175692 169152847 /nfs/dbraw/zinc/15/28/47/169152847.db2.gz KSAVFNYOYFWHBP-SSDOTTSWSA-N 1 0 172.228 -0.384 50 0 in-vitro ABAARO NC(=O)C[C@@H]1CC[NH2+]C1 59688074 169153229 /nfs/dbraw/zinc/15/32/29/169153229.db2.gz XEWJXCNCHWVTPP-YFKPBYRVSA-N 1 0 128.175 -0.529 50 0 ABAARO NC(=O)C[C@@H]1CCC[NH2+]C1 54290530 169153670 /nfs/dbraw/zinc/15/36/70/169153670.db2.gz HBKYFQUAFRXSSO-LURJTMIESA-N 1 0 142.202 -0.139 50 0 in-vitro ABAARO NC(=O)C[C@@H]1CCC[NH2+]1 42165732 169154064 /nfs/dbraw/zinc/15/40/64/169154064.db2.gz OFMALDSHFYWVKM-YFKPBYRVSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO NC(=O)C[C@@H]([NH3+])C1CC1 44252340 169154071 /nfs/dbraw/zinc/15/40/71/169154071.db2.gz IICYYEZVHXZOGL-RXMQYKEDSA-N 1 0 128.175 -0.401 50 0 in-vitro ABAARO NC(=O)COC1CC[NH2+]CC1 12359848 169154108 /nfs/dbraw/zinc/15/41/08/169154108.db2.gz RRVXIYAMTFUTCH-UHFFFAOYSA-N 1 0 158.201 -0.760 50 0 in-vitro ABAARO NC(=O)C[C@H]1CC[NH2+]C1 59688076 169154701 /nfs/dbraw/zinc/15/47/01/169154701.db2.gz XEWJXCNCHWVTPP-RXMQYKEDSA-N 1 0 128.175 -0.529 50 0 ABAARO NC(=O)C[C@H]1CCC[NH2+]1 42165731 169154864 /nfs/dbraw/zinc/15/48/64/169154864.db2.gz OFMALDSHFYWVKM-RXMQYKEDSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO NC(=O)C[C@H]([NH3+])C1CCOCC1 52175694 169155188 /nfs/dbraw/zinc/15/51/88/169155188.db2.gz KSAVFNYOYFWHBP-ZETCQYMHSA-N 1 0 172.228 -0.384 50 0 in-vitro ABAARO NC(=O)C[C@H]1CCC[NH2+]C1 54290528 169155226 /nfs/dbraw/zinc/15/52/26/169155226.db2.gz HBKYFQUAFRXSSO-ZCFIWIBFSA-N 1 0 142.202 -0.139 50 0 in-vitro ABAARO NC(=O)C[C@H]([NH3+])C1CC1 44252343 169155268 /nfs/dbraw/zinc/15/52/68/169155268.db2.gz IICYYEZVHXZOGL-YFKPBYRVSA-N 1 0 128.175 -0.401 50 0 in-vitro ABAARO NC(=O)N1CC[C@@H]([NH3+])C1 50241724 169156180 /nfs/dbraw/zinc/15/61/80/169156180.db2.gz OCDRJDSKYRJZEI-SCSAIBSYSA-N 1 0 129.163 -0.902 50 0 in-vitro ABAARO NC(=O)N1CC[C@H]([NH3+])C1 50241725 169156207 /nfs/dbraw/zinc/15/62/07/169156207.db2.gz OCDRJDSKYRJZEI-BYPYZUCNSA-N 1 0 129.163 -0.902 50 0 in-vitro ABAARO NC(=O)N1CCC[NH2+]CC1 21958204 169156313 /nfs/dbraw/zinc/15/63/13/169156313.db2.gz QDYWEAYMBBJBPO-UHFFFAOYSA-N 1 0 143.190 -0.640 50 0 in-vitro ABAARO NC(=O)N1CCC[C@@H]([NH3+])C1 41028710 169156480 /nfs/dbraw/zinc/15/64/80/169156480.db2.gz ZJAQMNWZXVKDSD-RXMQYKEDSA-N 1 0 143.190 -0.512 50 0 in-vitro ABAARO NC(=O)NC(=O)C1CCC([NH3+])CC1 75772091 169156825 /nfs/dbraw/zinc/15/68/25/169156825.db2.gz BFXUQJGHXGDDDJ-UHFFFAOYSA-N 1 0 185.227 -0.301 50 0 in-vitro ABAARO NC(=O)N1CCC[C@H]([NH3+])C1 41028709 169157025 /nfs/dbraw/zinc/15/70/25/169157025.db2.gz ZJAQMNWZXVKDSD-YFKPBYRVSA-N 1 0 143.190 -0.512 50 0 in-vitro ABAARO NC(=O)N1CCC([NH3+])CC1 2046882 169157128 /nfs/dbraw/zinc/15/71/28/169157128.db2.gz AHZIDBXGSJQKLX-UHFFFAOYSA-N 1 0 143.190 -0.512 50 0 in-vitro ABAARO NC(=O)NC[C@H]1CCC[NH2+]1 53254294 169157332 /nfs/dbraw/zinc/15/73/32/169157332.db2.gz NFZYPUZESMHUFD-RXMQYKEDSA-N 1 0 143.190 -0.593 50 0 in-vitro ABAARO NC(=O)NC[C@@H]1CC[NH2+]C1 87655057 169157349 /nfs/dbraw/zinc/15/73/49/169157349.db2.gz JLQKHGQBZVLLOZ-RXMQYKEDSA-N 1 0 143.190 -0.736 50 0 in-vitro ABAARO NC(=O)NC1CC[NH2+]CC1 15443883 169157361 /nfs/dbraw/zinc/15/73/61/169157361.db2.gz KCDIWATZOVCVKI-UHFFFAOYSA-N 1 0 143.190 -0.593 50 0 in-vitro ABAARO NC(=O)N[C@@H]1CC[NH2+]C1 36288032 169157482 /nfs/dbraw/zinc/15/74/82/169157482.db2.gz XGBULVIMVCHZSV-SCSAIBSYSA-N 1 0 129.163 -0.983 50 0 in-vitro ABAARO NC(=O)NC[C@H]1CC[NH2+]C1 87655058 169157569 /nfs/dbraw/zinc/15/75/69/169157569.db2.gz JLQKHGQBZVLLOZ-YFKPBYRVSA-N 1 0 143.190 -0.736 50 0 in-vitro ABAARO NC(=O)N[C@@H]1CCC[NH2+]C1 19393115 169157597 /nfs/dbraw/zinc/15/75/97/169157597.db2.gz WGWMISVGGQSKQM-RXMQYKEDSA-N 1 0 143.190 -0.593 50 0 in-vitro ABAARO NC(=O)N[C@H]1CCC[NH2+]C1 19393118 169157615 /nfs/dbraw/zinc/15/76/15/169157615.db2.gz WGWMISVGGQSKQM-YFKPBYRVSA-N 1 0 143.190 -0.593 50 0 in-vitro ABAARO NC(=O)NC[C@@H]1CCC[NH2+]C1 19272741 169157884 /nfs/dbraw/zinc/15/78/84/169157884.db2.gz DBPIXMWADUFFDW-ZCFIWIBFSA-N 1 0 157.217 -0.346 50 0 in-vitro ABAARO NC(=O)NCC1CC[NH2+]CC1 19271462 169157929 /nfs/dbraw/zinc/15/79/29/169157929.db2.gz DTZYYZWYSRPUGM-UHFFFAOYSA-N 1 0 157.217 -0.346 50 0 ABAARO NC(=O)NC1CC([NH3+])C1 36263509 169158145 /nfs/dbraw/zinc/15/81/45/169158145.db2.gz XBYYNUGXRWOKIC-UHFFFAOYSA-N 1 0 129.163 -0.856 50 0 ABAARO NC(=O)NC[C@H]1CCC[NH2+]C1 19272743 169158559 /nfs/dbraw/zinc/15/85/59/169158559.db2.gz DBPIXMWADUFFDW-LURJTMIESA-N 1 0 157.217 -0.346 50 0 in-vitro ABAARO NC(=O)NC[C@@H]1CCC[NH2+]1 53254295 169158565 /nfs/dbraw/zinc/15/85/65/169158565.db2.gz NFZYPUZESMHUFD-YFKPBYRVSA-N 1 0 143.190 -0.593 50 0 in-vitro ABAARO NC(=O)[C@@H]([NH3+])CC(F)(F)F 39566090 169159050 /nfs/dbraw/zinc/15/90/50/169159050.db2.gz DHDGBSPEABIHLZ-REOHCLBHSA-N 1 0 156.107 -0.249 50 0 ABAARO NC(=O)[C@@H]([NH3+])c1ccc(O)cc1 13354090 169159267 /nfs/dbraw/zinc/15/92/67/169159267.db2.gz WQFROZWIRZWMFE-ZETCQYMHSA-N 1 0 166.180 -0.123 50 0 in-vitro ABAARO NC(=O)N[C@H]1CC[NH2+]C1 36288034 169159412 /nfs/dbraw/zinc/15/94/12/169159412.db2.gz XGBULVIMVCHZSV-BYPYZUCNSA-N 1 0 129.163 -0.983 50 0 in-vitro ABAARO NC(=O)[C@@H]([NH3+])Cc1ccccn1 83144613 169159603 /nfs/dbraw/zinc/15/96/03/169159603.db2.gz RKIOCFFKQUAIIW-ZETCQYMHSA-N 1 0 165.196 -0.563 50 0 ABAARO NC(=O)[C@@H]([NH3+])C1CC1 48673262 169159752 /nfs/dbraw/zinc/15/97/52/169159752.db2.gz LSDBHHOICLCJIL-BYPYZUCNSA-N 1 0 114.148 -0.791 50 0 ABAARO NC(=O)[C@@H](O)[C@@H]([NH3+])CC1CCC1 72232747 169160092 /nfs/dbraw/zinc/16/00/92/169160092.db2.gz UTALHROEBHXMFG-BQBZGAKWSA-N 1 0 172.228 -0.650 50 0 in-vitro ABAARO NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 4899513 169160241 /nfs/dbraw/zinc/16/02/41/169160241.db2.gz PQFMNVGMJJMLAE-QMMMGPOBSA-N 1 0 180.207 -0.253 50 0 endogenous,in-man ABAARO NC(=O)[C@@H]1CCCC[NH2+]1 168024 169160654 /nfs/dbraw/zinc/16/06/54/169160654.db2.gz XIMBESZRBTVIOD-YFKPBYRVSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO NC(=O)[C@@H]1C[C@H](F)C[NH2+]1 71257594 169160657 /nfs/dbraw/zinc/16/06/57/169160657.db2.gz UMTORPRXIWIVFS-IMJSIDKUSA-N 1 0 132.138 -0.828 50 0 in-vitro ABAARO NC(=O)[C@@H]1[NH2+]C[C@H]2CCC[C@H]21 96034563 169160683 /nfs/dbraw/zinc/16/06/83/169160683.db2.gz KAIODGZZEANQLB-FSDSQADBSA-N 1 0 154.213 -0.140 50 0 in-vitro ABAARO NC(=O)[C@@H]1CCC[C@H]1[NH3+] 34386045 169160727 /nfs/dbraw/zinc/16/07/27/169160727.db2.gz FUGFTUCRJJFPES-RFZPGFLSSA-N 1 0 128.175 -0.401 50 0 ABAARO NC(=O)[C@@H]1C[C@@H](F)C[NH2+]1 85223459 169160751 /nfs/dbraw/zinc/16/07/51/169160751.db2.gz UMTORPRXIWIVFS-DMTCNVIQSA-N 1 0 132.138 -0.828 50 0 in-vitro ABAARO NC(=O)[C@@H]1[NH2+]C[C@H]2CCC[C@@H]21 102232990 169160826 /nfs/dbraw/zinc/16/08/26/169160826.db2.gz KAIODGZZEANQLB-DSYKOEDSSA-N 1 0 154.213 -0.140 50 0 in-vitro ABAARO NC(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1 66354477 169160882 /nfs/dbraw/zinc/16/08/82/169160882.db2.gz MCEWPPMUTVLMJG-WDCZJNDASA-N 1 0 126.159 -0.778 50 0 in-vitro ABAARO NC(=O)[C@@H]1C[C@@H]2C[C@@H]2[NH2+]1 35822569 169160933 /nfs/dbraw/zinc/16/09/33/169160933.db2.gz MCEWPPMUTVLMJG-YUPRTTJUSA-N 1 0 126.159 -0.778 50 0 ABAARO NC(=O)[C@@H]1CCC[NH2+]C1 404452 169161115 /nfs/dbraw/zinc/16/11/15/169161115.db2.gz BVOCPVIXARZNQN-RXMQYKEDSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO NC(=O)[C@@H]1CCCN1C1CC[NH2+]CC1 38042943 169161159 /nfs/dbraw/zinc/16/11/59/169161159.db2.gz CPFBMIFBUUOUTJ-VIFPVBQESA-N 1 0 197.282 -0.312 50 0 ABAARO NC(=O)[C@@H]1CC[NH2+]C1 19517408 169161269 /nfs/dbraw/zinc/16/12/69/169161269.db2.gz IQHXABCGSFAKPN-SCSAIBSYSA-N 1 0 114.148 -0.919 50 0 in-vitro ABAARO NC(=O)[C@@H]1CC=CC[C@H]1[NH3+] 4262538 169161376 /nfs/dbraw/zinc/16/13/76/169161376.db2.gz JXMUPIBGRUPBHN-PHDIDXHHSA-N 1 0 140.186 -0.235 50 0 ABAARO NC(=O)[C@@H]1CCCC[C@H]1[NH3+] 22164260 169161411 /nfs/dbraw/zinc/16/14/11/169161411.db2.gz DXNKJRKPVQVDJW-PHDIDXHHSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO NC(=O)[C@@H](O)[C@H]([NH3+])CC1CCC1 72232748 169161437 /nfs/dbraw/zinc/16/14/37/169161437.db2.gz UTALHROEBHXMFG-RQJHMYQMSA-N 1 0 172.228 -0.650 50 0 in-vitro ABAARO NC(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@H]21 96034564 169161473 /nfs/dbraw/zinc/16/14/73/169161473.db2.gz KAIODGZZEANQLB-RRKCRQDMSA-N 1 0 154.213 -0.140 50 0 in-vitro ABAARO NC(=O)[C@@H]1CCC[NH2+]1 391898 169161535 /nfs/dbraw/zinc/16/15/35/169161535.db2.gz VLJNHYLEOZPXFW-BYPYZUCNSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO NC(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21 102233003 169161539 /nfs/dbraw/zinc/16/15/39/169161539.db2.gz KAIODGZZEANQLB-LYFYHCNISA-N 1 0 154.213 -0.140 50 0 in-vitro ABAARO NC(=O)[C@@H]1C[NH2+]C[C@H]1C(F)(F)F 215325952 169161566 /nfs/dbraw/zinc/16/15/66/169161566.db2.gz NMZWAHNQJOBUEX-QWWZWVQMSA-N 1 0 182.145 -0.130 50 0 ABAARO NC(=O)[C@H]1C[C@@H]([NH3+])C1 100220512 169161570 /nfs/dbraw/zinc/16/15/70/169161570.db2.gz FABRNCRSZARATD-JPYJGEKTSA-N 1 0 114.148 -0.791 50 0 ABAARO NC(=O)[C@@H]1CCCC[C@@H]1[NH3+] 2516844 169161579 /nfs/dbraw/zinc/16/15/79/169161579.db2.gz DXNKJRKPVQVDJW-RITPCOANSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO NC(=O)[C@@H]1CCC[C@@H]1[NH3+] 4262536 169161614 /nfs/dbraw/zinc/16/16/14/169161614.db2.gz FUGFTUCRJJFPES-UHNVWZDZSA-N 1 0 128.175 -0.401 50 0 in-vitro ABAARO NC(=O)[C@@H]1CCC[C@H]([NH3+])C1 12506715 169161646 /nfs/dbraw/zinc/16/16/46/169161646.db2.gz FNMALDXUUZQFPN-RITPCOANSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO NC(=O)[C@@H]1CCC[C@@H]([NH3+])C1 12506713 169161694 /nfs/dbraw/zinc/16/16/94/169161694.db2.gz FNMALDXUUZQFPN-PHDIDXHHSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO NC(=O)[C@@H]1CSCC[NH2+]1 66328443 169161754 /nfs/dbraw/zinc/16/17/54/169161754.db2.gz WTBJIFNMKOKRJX-BYPYZUCNSA-N 1 0 146.215 -0.823 50 0 in-vitro ABAARO NC(=O)[C@@H]1CC=CC[C@@H]1[NH3+] 4262537 169161783 /nfs/dbraw/zinc/16/17/83/169161783.db2.gz JXMUPIBGRUPBHN-RITPCOANSA-N 1 0 140.186 -0.235 50 0 ABAARO NC(=O)[C@H]([NH3+])Cc1ccccn1 83144615 169161998 /nfs/dbraw/zinc/16/19/98/169161998.db2.gz RKIOCFFKQUAIIW-SSDOTTSWSA-N 1 0 165.196 -0.563 50 0 ABAARO NC(=O)[C@H]1CCCC[C@H]1[NH3+] 22164252 169162101 /nfs/dbraw/zinc/16/21/01/169162101.db2.gz DXNKJRKPVQVDJW-NTSWFWBYSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO NC(=O)[C@H]1CC=CC[C@H]1[NH3+] 2387042 169162133 /nfs/dbraw/zinc/16/21/33/169162133.db2.gz JXMUPIBGRUPBHN-NTSWFWBYSA-N 1 0 140.186 -0.235 50 0 ABAARO NC(=O)[C@H]([NH3+])c1ccc(O)cc1 13354094 169162273 /nfs/dbraw/zinc/16/22/73/169162273.db2.gz WQFROZWIRZWMFE-SSDOTTSWSA-N 1 0 166.180 -0.123 50 0 biogenic,in-vitro ABAARO NC(=O)[C@H](O)[C@@H]([NH3+])CC1CCC1 72232749 169162286 /nfs/dbraw/zinc/16/22/86/169162286.db2.gz UTALHROEBHXMFG-NKWVEPMBSA-N 1 0 172.228 -0.650 50 0 in-vitro ABAARO NC(=O)[C@H]1CCC[NH2+]C1 404453 169162322 /nfs/dbraw/zinc/16/23/22/169162322.db2.gz BVOCPVIXARZNQN-YFKPBYRVSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO NC(=O)[C@H]1CCCN1C1CC[NH2+]CC1 38042942 169162366 /nfs/dbraw/zinc/16/23/66/169162366.db2.gz CPFBMIFBUUOUTJ-SECBINFHSA-N 1 0 197.282 -0.312 50 0 ABAARO NC(=O)[C@H]([NH3+])C1CC1 48673264 169162429 /nfs/dbraw/zinc/16/24/29/169162429.db2.gz LSDBHHOICLCJIL-SCSAIBSYSA-N 1 0 114.148 -0.791 50 0 ABAARO NC(=O)[C@H]([NH3+])CC(F)(F)F 39566091 169162468 /nfs/dbraw/zinc/16/24/68/169162468.db2.gz DHDGBSPEABIHLZ-UWTATZPHSA-N 1 0 156.107 -0.249 50 0 ABAARO NC(=O)[C@H]1CCC[C@@H]([NH3+])C1 12506717 169162572 /nfs/dbraw/zinc/16/25/72/169162572.db2.gz FNMALDXUUZQFPN-NTSWFWBYSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 5273947 169162575 /nfs/dbraw/zinc/16/25/75/169162575.db2.gz PQFMNVGMJJMLAE-MRVPVSSYSA-N 1 0 180.207 -0.253 50 0 endogenous,in-man ABAARO NC(=O)[C@H](O)[C@H]([NH3+])CC1CCC1 72232746 169162648 /nfs/dbraw/zinc/16/26/48/169162648.db2.gz UTALHROEBHXMFG-RNFRBKRXSA-N 1 0 172.228 -0.650 50 0 in-vitro ABAARO NC(=O)[C@H]1CCC[C@H]([NH3+])C1 12506719 169162746 /nfs/dbraw/zinc/16/27/46/169162746.db2.gz FNMALDXUUZQFPN-WDSKDSINSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO NC(=O)[C@H]1CCCC[NH2+]1 3883560 169162794 /nfs/dbraw/zinc/16/27/94/169162794.db2.gz XIMBESZRBTVIOD-RXMQYKEDSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO NC(=O)[C@H]1CCC[C@H]1[NH3+] 2387041 169162918 /nfs/dbraw/zinc/16/29/18/169162918.db2.gz FUGFTUCRJJFPES-CRCLSJGQSA-N 1 0 128.175 -0.401 50 0 ABAARO NC(=O)[C@H]1CCC[NH2+]1 391899 169163083 /nfs/dbraw/zinc/16/30/83/169163083.db2.gz VLJNHYLEOZPXFW-SCSAIBSYSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO NC(=O)[C@H]1CCC[C@@H]1[NH3+] 34386046 169163135 /nfs/dbraw/zinc/16/31/35/169163135.db2.gz FUGFTUCRJJFPES-WHFBIAKZSA-N 1 0 128.175 -0.401 50 0 ABAARO NC(=O)[C@H]1CC[NH2+]C1 19517410 169163154 /nfs/dbraw/zinc/16/31/54/169163154.db2.gz IQHXABCGSFAKPN-BYPYZUCNSA-N 1 0 114.148 -0.919 50 0 in-vitro ABAARO NC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1[NH3+] 2555436 169163214 /nfs/dbraw/zinc/16/32/14/169163214.db2.gz VDCVNVOMIJJJJO-WNJXEPBRSA-N 1 0 154.213 -0.155 50 0 ABAARO NC(=O)[C@H]1CC[C@@H]([NH3+])C1 85009332 169163229 /nfs/dbraw/zinc/16/32/29/169163229.db2.gz OLHSXPNNEJJDLQ-CRCLSJGQSA-N 1 0 128.175 -0.401 50 0 ABAARO NC(=O)[C@H]1CCCC[C@@H]1[NH3+] 22164256 169163234 /nfs/dbraw/zinc/16/32/34/169163234.db2.gz DXNKJRKPVQVDJW-WDSKDSINSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO NC(=O)[C@H]1CC=CC[C@@H]1[NH3+] 2387043 169163249 /nfs/dbraw/zinc/16/32/49/169163249.db2.gz JXMUPIBGRUPBHN-WDSKDSINSA-N 1 0 140.186 -0.235 50 0 ABAARO NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1[NH3+] 12405120 169163609 /nfs/dbraw/zinc/16/36/09/169163609.db2.gz SCQSHSJVMGGQKR-JRTVQGFMSA-N 1 0 152.197 -0.379 50 0 ABAARO NC(=O)c1c[nH]nc1[C@H]1CCC[NH2+]C1 216710667 169163777 /nfs/dbraw/zinc/16/37/77/169163777.db2.gz GZDMVBBZZNTQDP-LURJTMIESA-N 1 0 194.238 -0.024 50 0 in-vitro ABAARO NC(=O)[C@H]1C[C@H]([NH3+])C1 100220509 169163778 /nfs/dbraw/zinc/16/37/78/169163778.db2.gz FABRNCRSZARATD-ZXZARUISSA-N 1 0 114.148 -0.791 50 0 ABAARO NC(=O)c1[nH]nc2c1C[NH2+]CC2 42783840 169163850 /nfs/dbraw/zinc/16/38/50/169163850.db2.gz CCBPUNAGDNLBCE-UHFFFAOYSA-N 1 0 166.184 -0.846 50 0 ABAARO NC(=O)[C@H]1C[NH2+]C[C@@H]1C(F)(F)F 215325996 169163913 /nfs/dbraw/zinc/16/39/13/169163913.db2.gz NMZWAHNQJOBUEX-IMJSIDKUSA-N 1 0 182.145 -0.130 50 0 ABAARO NC(=O)[C@H]1C[C@@H](F)C[NH2+]1 85223463 169164131 /nfs/dbraw/zinc/16/41/31/169164131.db2.gz UMTORPRXIWIVFS-QWWZWVQMSA-N 1 0 132.138 -0.828 50 0 ABAARO NC(=O)[C@H]1CSCC[NH2+]1 66328442 169164174 /nfs/dbraw/zinc/16/41/74/169164174.db2.gz WTBJIFNMKOKRJX-SCSAIBSYSA-N 1 0 146.215 -0.823 50 0 in-vitro ABAARO NC(=O)[C@H]1C[C@H](F)C[NH2+]1 85223460 169164306 /nfs/dbraw/zinc/16/43/06/169164306.db2.gz UMTORPRXIWIVFS-IUYQGCFVSA-N 1 0 132.138 -0.828 50 0 ABAARO NC(=O)c1c[nH]nc1[C@@H]1CCC[NH2+]C1 216710618 169164624 /nfs/dbraw/zinc/16/46/24/169164624.db2.gz GZDMVBBZZNTQDP-ZCFIWIBFSA-N 1 0 194.238 -0.024 50 0 in-vitro ABAARO NC(=O)c1ccc[n+](CCO)c1 267461 169165151 /nfs/dbraw/zinc/16/51/51/169165151.db2.gz BSLCTFNGYUSKJX-UHFFFAOYSA-O 1 0 167.188 -0.935 50 0 ABAARO NC(=O)c1noc(C2CC[NH2+]CC2)n1 68577293 169165403 /nfs/dbraw/zinc/16/54/03/169165403.db2.gz NCUCFYOWXBVYPY-UHFFFAOYSA-N 1 0 196.210 -0.365 50 0 in-vitro ABAARO [NH3+]C1(CCCO)COC1 238608758 169168906 /nfs/dbraw/zinc/16/89/06/169168906.db2.gz AYTSWTFSEVLHGJ-UHFFFAOYSA-N 1 0 131.175 -0.513 50 0 ABAARO [NH3+]C1(CCO)CSC1 107396111 169168912 /nfs/dbraw/zinc/16/89/12/169168912.db2.gz XQNGXZLZCBBNJF-UHFFFAOYSA-N 1 0 133.216 -0.187 50 0 ABAARO [NH3+]C1(CCO)CCOCC1 78210673 169169085 /nfs/dbraw/zinc/16/90/85/169169085.db2.gz ZEOHKGSTISGGDR-UHFFFAOYSA-N 1 0 145.202 -0.123 50 0 ABAARO [NH3+]C1(CCO)CC1 39118088 169169184 /nfs/dbraw/zinc/16/91/84/169169184.db2.gz OFSYESXYBFSNEQ-UHFFFAOYSA-N 1 0 101.149 -0.140 50 0 in-vitro ABAARO [NH3+]C1(CO)CC1 2244228 169169190 /nfs/dbraw/zinc/16/91/90/169169190.db2.gz OBMKZINZPBARIK-UHFFFAOYSA-N 1 0 87.122 -0.530 50 0 in-vitro ABAARO [NH3+]C1(CO)CC(F)C1 95743410 169169468 /nfs/dbraw/zinc/16/94/68/169169468.db2.gz JMESLWUJQFORNN-UHFFFAOYSA-N 1 0 119.139 -0.192 50 0 in-vitro ABAARO [NH3+]C1(C(=O)[O-])CC2(C[NH2+]C2)C1 32629365 169169520 /nfs/dbraw/zinc/16/95/20/169169520.db2.gz LGJDOGZDBCEDBZ-UHFFFAOYSA-N 1 0 156.185 -0.848 50 0 in-vitro ABAARO [NH3+]C1(CO)CCOCC1 2527675 169169538 /nfs/dbraw/zinc/16/95/38/169169538.db2.gz GICNBHGJGXBSBL-UHFFFAOYSA-N 1 0 131.175 -0.513 50 0 in-vitro ABAARO [NH3+]C1(CN2CCOCC2)CC1 74934380 169169558 /nfs/dbraw/zinc/16/95/58/169169558.db2.gz IUJBLIDRTLWUBI-UHFFFAOYSA-N 1 0 156.229 -0.190 50 0 ABAARO [NH3+]C1(CO)CCC1 26899558 169169650 /nfs/dbraw/zinc/16/96/50/169169650.db2.gz VRDXDROAZSDMSA-UHFFFAOYSA-N 1 0 101.149 -0.140 50 0 in-vitro ABAARO [NH3+]C1(C(=O)[O-])CC[NH2+]CC1 21298884 169169678 /nfs/dbraw/zinc/16/96/78/169169678.db2.gz KHABBYNLBYZCKP-UHFFFAOYSA-N 1 0 144.174 -0.848 50 0 in-vitro ABAARO [NH3+]C1(CC(=O)[O-])CC[NH2+]CC1 95347843 169169737 /nfs/dbraw/zinc/16/97/37/169169737.db2.gz RYPZAKWOLNJEHN-UHFFFAOYSA-N 1 0 158.201 -0.458 50 0 in-vitro ABAARO [NH3+]C1(CCO)COC1 83428621 169169795 /nfs/dbraw/zinc/16/97/95/169169795.db2.gz JTQCSLLDJIBJGP-UHFFFAOYSA-N 1 0 117.148 -0.904 50 0 ABAARO NC1=[NH+]NCC1 1713160 169170645 /nfs/dbraw/zinc/17/06/45/169170645.db2.gz KMFMGDTYKKZYSE-UHFFFAOYSA-N 1 0 85.110 -0.748 50 0 ABAARO NC1=[NH+]CCO1 13588690 169171023 /nfs/dbraw/zinc/17/10/23/169171023.db2.gz YAXGBZDYGZBRBQ-UHFFFAOYSA-N 1 0 86.094 -0.669 50 0 in-vivo ABAARO NC1=[NH+]CCCO1 13746441 169171167 /nfs/dbraw/zinc/17/11/67/169171167.db2.gz VPVZSRIIAONGMU-UHFFFAOYSA-N 1 0 100.121 -0.279 50 0 in-vivo ABAARO NC1=[NH+]C[C@@H](CO)S1 4110852 169171225 /nfs/dbraw/zinc/17/12/25/169171225.db2.gz NLELTLKPWJALGY-VKHMYHEASA-N 1 0 132.188 -0.591 50 0 in-vitro ABAARO NC1=[NH+]CCCN1 1728936 169171235 /nfs/dbraw/zinc/17/12/35/169171235.db2.gz PEHDFSFYZKSKGH-UHFFFAOYSA-N 1 0 99.137 -0.706 50 0 in-vivo ABAARO NC1=[NH+]C[C@H](CO)S1 4110851 169171318 /nfs/dbraw/zinc/17/13/18/169171318.db2.gz NLELTLKPWJALGY-GSVOUGTGSA-N 1 0 132.188 -0.591 50 0 in-vitro ABAARO [NH3+]C1CC(=O)C1 66347982 169171784 /nfs/dbraw/zinc/17/17/84/169171784.db2.gz MGCDDLHPXZDVOS-UHFFFAOYSA-N 1 0 85.106 -0.323 50 0 in-vitro ABAARO [NH3+]C1CC(CO)C1 34364117 169171917 /nfs/dbraw/zinc/17/19/17/169171917.db2.gz BMCBDSKJVXYMJF-UHFFFAOYSA-N 1 0 101.149 -0.284 50 0 ABAARO [NH3+]C1CC(CO)(CO)C1 72267041 169172158 /nfs/dbraw/zinc/17/21/58/169172158.db2.gz ZGAVNCNNYZDUIW-UHFFFAOYSA-N 1 0 131.175 -0.922 50 0 in-vitro ABAARO [NH3+]C1CCC([NH3+])(C(=O)[O-])CC1 82164249 169172277 /nfs/dbraw/zinc/17/22/77/169172277.db2.gz NXXVAESNIUKCIV-UHFFFAOYSA-N 1 0 158.201 -0.330 50 0 in-vitro ABAARO [NH3+]C1CC2(C1)CS(=O)(=O)C2 95743352 169172730 /nfs/dbraw/zinc/17/27/30/169172730.db2.gz ISJRKZAXSIGKLL-UHFFFAOYSA-N 1 0 161.226 -0.478 50 0 in-vitro ABAARO [NH3+]C1CC(O)C1 20446479 169172880 /nfs/dbraw/zinc/17/28/80/169172880.db2.gz JLUZCHOYSPEHES-UHFFFAOYSA-N 1 0 87.122 -0.532 50 0 in-vitro ABAARO [NH3+]C1CC(N2CCOCC2)C1 83137571 169172913 /nfs/dbraw/zinc/17/29/13/169172913.db2.gz PZRIVFTUPHKMSW-UHFFFAOYSA-N 1 0 156.229 -0.192 50 0 ABAARO [NH3+]C1COCCOC1 78210637 169173947 /nfs/dbraw/zinc/17/39/47/169173947.db2.gz MWEMWEUKFQJVMW-UHFFFAOYSA-N 1 0 117.148 -0.640 50 0 in-vitro ABAARO [NH3+]C1CCS(=O)CC1 49735213 169173968 /nfs/dbraw/zinc/17/39/68/169173968.db2.gz JFDKXLCNTFZQKA-UHFFFAOYSA-N 1 0 133.216 -0.144 50 0 in-vitro ABAARO [NH3+]CC(=O)NC1CCC1 52210884 169174275 /nfs/dbraw/zinc/17/42/75/169174275.db2.gz CIXJOARUJVZAME-UHFFFAOYSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+]CC(=O)NCC1CCOCC1 42784070 169174643 /nfs/dbraw/zinc/17/46/43/169174643.db2.gz ZTEMGWZWVSGBHP-UHFFFAOYSA-N 1 0 172.228 -0.512 50 0 ABAARO [NH3+]CC(=O)NCCF 116904002 169174656 /nfs/dbraw/zinc/17/46/56/169174656.db2.gz HZOVEFVMTURZDS-UHFFFAOYSA-N 1 0 120.127 -0.969 50 0 in-vitro ABAARO [NH3+]CC(=O)NC1CC1 4207157 169174697 /nfs/dbraw/zinc/17/46/97/169174697.db2.gz CAYSWNDCZRTXGL-UHFFFAOYSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO [NH3+]CC(=O)NCc1ccncc1 11805411 169174869 /nfs/dbraw/zinc/17/48/69/169174869.db2.gz JLHLSIBLXLRBEC-UHFFFAOYSA-N 1 0 165.196 -0.344 50 0 in-vitro ABAARO [NH3+]CC(=O)NCc1ccco1 4218293 169174913 /nfs/dbraw/zinc/17/49/13/169174913.db2.gz MRXAHEGHPPJMAI-UHFFFAOYSA-N 1 0 154.169 -0.146 50 0 in-vitro ABAARO [NH3+]CC(=O)NCC(F)F 132486755 169175061 /nfs/dbraw/zinc/17/50/61/169175061.db2.gz KCEIKSLIMOHDGN-UHFFFAOYSA-N 1 0 138.117 -0.674 50 0 in-vitro ABAARO [NH3+]CC(=O)NC1CCC(O)CC1 19474497 169175078 /nfs/dbraw/zinc/17/50/78/169175078.db2.gz RFUGIGGIMMVTAE-UHFFFAOYSA-N 1 0 172.228 -0.635 50 0 ABAARO [NH3+]CC(=O)NCc1ccccn1 11805409 169175095 /nfs/dbraw/zinc/17/50/95/169175095.db2.gz WMZPHHADOVYGMG-UHFFFAOYSA-N 1 0 165.196 -0.344 50 0 in-vitro ABAARO [NH3+]CC(=O)NC[C@H]1CCCO1 19427669 169175224 /nfs/dbraw/zinc/17/52/24/169175224.db2.gz XIEYNCQPAWERQI-ZCFIWIBFSA-N 1 0 158.201 -0.760 50 0 ABAARO [NH3+]CC(=O)NCC(F)(F)F 19504740 169175356 /nfs/dbraw/zinc/17/53/56/169175356.db2.gz ACUOJJBRHCFOKT-UHFFFAOYSA-N 1 0 156.107 -0.376 50 0 in-vitro ABAARO [NH3+]CC(=O)NCC1CC1 19488236 169175477 /nfs/dbraw/zinc/17/54/77/169175477.db2.gz JVYHHHJMMGRKTQ-UHFFFAOYSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO [NH3+]CC(=O)NCc1cccnc1 11805410 169175606 /nfs/dbraw/zinc/17/56/06/169175606.db2.gz GVFXEJSBWKGENB-UHFFFAOYSA-N 1 0 165.196 -0.344 50 0 in-vitro ABAARO [NH3+]CC(=O)NC[C@@H]1CCCO1 19427667 169175631 /nfs/dbraw/zinc/17/56/31/169175631.db2.gz XIEYNCQPAWERQI-LURJTMIESA-N 1 0 158.201 -0.760 50 0 ABAARO [NH3+]C[C@H]1CN(C2CC2)CCO1 11885733 169216934 /nfs/dbraw/zinc/21/69/34/169216934.db2.gz QRQJMLLETLWOHM-QMMMGPOBSA-N 1 0 156.229 -0.192 50 0 in-vitro ABAARO [NH3+]CC1(CO)CCOCC1 19091068 169177690 /nfs/dbraw/zinc/17/76/90/169177690.db2.gz HVINWRIEIUOYJJ-UHFFFAOYSA-N 1 0 145.202 -0.266 50 0 in-vitro ABAARO NC(=O)C1(C[NH3+])CCCC1 44761635 169177699 /nfs/dbraw/zinc/17/76/99/169177699.db2.gz DWVJVUQKCKNIHY-UHFFFAOYSA-N 1 0 142.202 -0.009 50 0 in-vitro ABAARO NC(=O)C1(C[NH3+])CC1 83893206 169177764 /nfs/dbraw/zinc/17/77/64/169177764.db2.gz IIRWPRRQZRCXBZ-UHFFFAOYSA-N 1 0 114.148 -0.789 50 0 ABAARO [NH3+]CC1(N2CCCC2)COC1 95630816 169178013 /nfs/dbraw/zinc/17/80/13/169178013.db2.gz DRYDNKGEQSVGBB-UHFFFAOYSA-N 1 0 156.229 -0.190 50 0 in-vitro ABAARO [NH3+]CC1CC(CO)C1 95346852 169178211 /nfs/dbraw/zinc/17/82/11/169178211.db2.gz MWOHKMZOEUQKBH-UHFFFAOYSA-N 1 0 115.176 -0.036 50 0 ABAARO [NH3+]CCC(=O)N1CCC(O)CC1 22163348 169178219 /nfs/dbraw/zinc/17/82/19/169178219.db2.gz RHTAWPNTXLQHFC-UHFFFAOYSA-N 1 0 172.228 -0.682 50 0 in-vitro ABAARO [NH3+]CC1CC(O)C1 72194092 169178230 /nfs/dbraw/zinc/17/82/30/169178230.db2.gz KOAINJWHBAJGSO-UHFFFAOYSA-N 1 0 101.149 -0.284 50 0 ABAARO [NH3+]CCC(=O)N1CCC1 72233201 169178245 /nfs/dbraw/zinc/17/82/45/169178245.db2.gz DWPHMMLPNMYXJO-UHFFFAOYSA-N 1 0 128.175 -0.433 50 0 ABAARO NC(=S)CC[NH3+] 44236428 169178700 /nfs/dbraw/zinc/17/87/00/169178700.db2.gz GJOIQSQHPIBZCD-UHFFFAOYSA-N 1 0 104.178 -0.379 50 0 ABAARO [NH3+]CCC1OCCO1 2512299 169178736 /nfs/dbraw/zinc/17/87/36/169178736.db2.gz JNAQYWWCTUEVKR-UHFFFAOYSA-N 1 0 117.148 -0.292 50 0 in-vitro ABAARO [NH3+]CCC1(O)COC1 107395541 169178936 /nfs/dbraw/zinc/17/89/36/169178936.db2.gz PQIKHRFVWQGSGF-UHFFFAOYSA-N 1 0 117.148 -0.904 50 0 ABAARO [NH3+]CCC1CS(=O)(=O)C1 96034579 169179123 /nfs/dbraw/zinc/17/91/23/169179123.db2.gz WUZLHCPAXJNLGF-UHFFFAOYSA-N 1 0 149.215 -0.620 50 0 in-vitro ABAARO [NH3+]CCC1COC1 66309437 169179185 /nfs/dbraw/zinc/17/91/85/169179185.db2.gz XBAKBGINYYVVNP-UHFFFAOYSA-N 1 0 101.149 -0.018 50 0 in-vitro ABAARO [NH3+]CCC(=O)NC[C@H]1CCCO1 22220325 169179465 /nfs/dbraw/zinc/17/94/65/169179465.db2.gz QUZFLZSYFQCPMA-SSDOTTSWSA-N 1 0 172.228 -0.370 50 0 ABAARO [NH3+]CCC1(O)CCOCC1 78725071 169179533 /nfs/dbraw/zinc/17/95/33/169179533.db2.gz IYKVXTZNJZUMTR-UHFFFAOYSA-N 1 0 145.202 -0.123 50 0 in-vitro ABAARO [NH3+]CCC(CC[NH3+])C(=O)[O-] 75612198 169179547 /nfs/dbraw/zinc/17/95/47/169179547.db2.gz ZEDMWCZZMFUPFY-UHFFFAOYSA-N 1 0 146.190 -0.615 50 0 in-vitro ABAARO [NH3+]CCC(=O)Nc1ncc[nH]1 82457788 169179590 /nfs/dbraw/zinc/17/95/90/169179590.db2.gz HWHLOILPNVNHJW-UHFFFAOYSA-N 1 0 154.173 -0.303 50 0 ABAARO [NH3+]CCC(=O)NC[C@@H]1CCCO1 22220323 169179730 /nfs/dbraw/zinc/17/97/30/169179730.db2.gz QUZFLZSYFQCPMA-ZETCQYMHSA-N 1 0 172.228 -0.370 50 0 ABAARO NC(=O)CCC[NH3+] 2027378 169179959 /nfs/dbraw/zinc/17/99/59/169179959.db2.gz WCVPFJVXEXJFLB-UHFFFAOYSA-N 1 0 102.137 -0.789 50 0 in-vitro ABAARO [NH3+]CCCCN1C(=O)C=CC1=O 95630318 169180115 /nfs/dbraw/zinc/18/01/15/169180115.db2.gz PBDFRUDGHBFXII-UHFFFAOYSA-N 1 0 168.196 -0.350 50 0 ABAARO [NH3+]CCCCC[C@@H]([NH3+])C(=O)[O-] 13507036 169180203 /nfs/dbraw/zinc/18/02/03/169180203.db2.gz NMDDZEVVQDPECF-ZCFIWIBFSA-N 1 0 160.217 -0.083 50 0 ABAARO [NH3+]CCCCC(CO)CO 2509734 169180581 /nfs/dbraw/zinc/18/05/81/169180581.db2.gz KUZCSLNRDJKKMK-UHFFFAOYSA-N 1 0 147.218 -0.284 50 0 in-vitro ABAARO NC(=O)CCCC[NH3+] 1532806 169180600 /nfs/dbraw/zinc/18/06/00/169180600.db2.gz OTIAVLWNTIXJDO-UHFFFAOYSA-N 1 0 116.164 -0.399 50 0 endogenous,in-man ABAARO NC(=O)CCCCC[NH3+] 1706703 169180817 /nfs/dbraw/zinc/18/08/17/169180817.db2.gz ZLHYDRXTDZFRDZ-UHFFFAOYSA-N 1 0 130.191 -0.009 50 0 in-vitro ABAARO NS(=O)(=O)CCCCCC[NH3+] 1596071 169180855 /nfs/dbraw/zinc/18/08/55/169180855.db2.gz FUTFLYPPGAPQOR-UHFFFAOYSA-N 1 0 180.273 -0.206 50 0 ABAARO [NH3+]CCCc1cc(=O)[nH][nH]1 105728404 169181107 /nfs/dbraw/zinc/18/11/07/169181107.db2.gz BYOLXWWFPWRNQB-UHFFFAOYSA-N 1 0 141.174 -0.399 50 0 ABAARO [NH3+]CCCCC[C@H]([NH3+])C(=O)[O-] 13507038 169181549 /nfs/dbraw/zinc/18/15/49/169181549.db2.gz NMDDZEVVQDPECF-LURJTMIESA-N 1 0 160.217 -0.083 50 0 ABAARO NS(=O)(=O)CCCC[NH3+] 35784104 169181929 /nfs/dbraw/zinc/18/19/29/169181929.db2.gz MCNSKYBSFBPDON-UHFFFAOYSA-N 1 0 152.219 -0.986 50 0 in-vitro ABAARO [NH3+]CCCN1CCNC1=O 19268081 169181966 /nfs/dbraw/zinc/18/19/66/169181966.db2.gz TZNAROISIPROOZ-UHFFFAOYSA-N 1 0 143.190 -0.640 50 0 ABAARO [NH3+]CCCCO 2019709 169182035 /nfs/dbraw/zinc/18/20/35/169182035.db2.gz BLFRQYKZFKYQLO-UHFFFAOYSA-N 1 0 89.138 -0.282 50 0 in-vivo ABAARO [NH3+]CCCN1CCCS1(=O)=O 36809164 169182062 /nfs/dbraw/zinc/18/20/62/169182062.db2.gz TUMKUGXOTUQNIU-UHFFFAOYSA-N 1 0 178.257 -0.629 50 0 in-vitro ABAARO [NH3+]CCC[N@@H+]1CCC[C@H]1CO 57394904 169182067 /nfs/dbraw/zinc/18/20/67/169182067.db2.gz DKZYZXCBFQTPCF-QMMMGPOBSA-N 1 0 158.245 -0.208 50 0 in-vitro ABAARO [NH3+]CCCC[C@@H]([NH3+])C(=O)[O-] 1532731 169182109 /nfs/dbraw/zinc/18/21/09/169182109.db2.gz KDXKERNSBIXSRK-RXMQYKEDSA-N 1 0 146.190 -0.473 50 0 endogenous,in-man ABAARO [NH3+]CCCN1C(=O)CCC1=O 3092771 169182117 /nfs/dbraw/zinc/18/21/17/169182117.db2.gz NDRCCTSDWGOJPZ-UHFFFAOYSA-N 1 0 156.185 -0.516 50 0 in-vitro ABAARO NC(=O)[C@@H]1CCCN1CCC[NH3+] 20294526 169182136 /nfs/dbraw/zinc/18/21/36/169182136.db2.gz QQZGDEIJFYLUIT-ZETCQYMHSA-N 1 0 171.244 -0.715 50 0 ABAARO [NH3+]CCCCNO 64624866 169182186 /nfs/dbraw/zinc/18/21/86/169182186.db2.gz BKPWWGCYCSOYNQ-UHFFFAOYSA-N 1 0 104.153 -0.296 50 0 in-vitro ABAARO [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] 1532522 169182191 /nfs/dbraw/zinc/18/21/91/169182191.db2.gz KDXKERNSBIXSRK-YFKPBYRVSA-N 1 0 146.190 -0.473 50 0 endogenous,fda ABAARO [NH3+]CCCN1CCOC1=O 19841196 169182290 /nfs/dbraw/zinc/18/22/90/169182290.db2.gz CGWMNQRJDFNOCF-UHFFFAOYSA-N 1 0 144.174 -0.213 50 0 in-vitro ABAARO [NH3+]CCCN1CCCNC1=O 51355137 169182331 /nfs/dbraw/zinc/18/23/31/169182331.db2.gz HQXKCSSNQJUVML-UHFFFAOYSA-N 1 0 157.217 -0.250 50 0 ABAARO [NH3+]CCCN1CC(O)C1 42784324 169182340 /nfs/dbraw/zinc/18/23/40/169182340.db2.gz MUDISGIJYNRYEJ-UHFFFAOYSA-N 1 0 130.191 -0.988 50 0 ABAARO NC(=O)c1cn(CCCC[NH3+])nn1 299805560 169182357 /nfs/dbraw/zinc/18/23/57/169182357.db2.gz UXZPFOKTTSCIOK-UHFFFAOYSA-N 1 0 183.215 -0.884 50 0 ABAARO [NH3+]CCCN1CCCC1=O 3861063 169182396 /nfs/dbraw/zinc/18/23/96/169182396.db2.gz HJORCZCMNWLHMB-UHFFFAOYSA-N 1 0 142.202 -0.042 50 0 in-vitro ABAARO [NH3+]CCCC[C@@H]1NC(=S)NC1=O 73310365 169182444 /nfs/dbraw/zinc/18/24/44/169182444.db2.gz LARCJZTURNOIGG-YFKPBYRVSA-N 1 0 187.268 -0.512 50 0 ABAARO [NH3+]CCCC[C@H]([NH3+])CC(=O)[O-] 2575736 169182446 /nfs/dbraw/zinc/18/24/46/169182446.db2.gz PJDINCOFOROBQW-LURJTMIESA-N 1 0 160.217 -0.083 50 0 in-vitro ABAARO [NH3+]CCC[N@@H+]1CCC[C@@H]1CO 57394901 169182461 /nfs/dbraw/zinc/18/24/61/169182461.db2.gz DKZYZXCBFQTPCF-MRVPVSSYSA-N 1 0 158.245 -0.208 50 0 in-vitro ABAARO NC(=O)[C@H]1CCCN1CCC[NH3+] 20294523 169182560 /nfs/dbraw/zinc/18/25/60/169182560.db2.gz QQZGDEIJFYLUIT-SSDOTTSWSA-N 1 0 171.244 -0.715 50 0 ABAARO [NH3+]CCCN1C(=O)C=CC1=O 22048880 169182782 /nfs/dbraw/zinc/18/27/82/169182782.db2.gz FTJIGEWXCQPKBV-UHFFFAOYSA-N 1 0 154.169 -0.740 50 0 in-vitro ABAARO [NH3+]CCCN1C(=O)NC2(CCC2)C1=O 82385177 169182909 /nfs/dbraw/zinc/18/29/09/169182909.db2.gz KAJGNGVLCMJHJB-UHFFFAOYSA-N 1 0 197.238 -0.190 50 0 in-vitro ABAARO NC(=O)NCCCC[NH3+] 1532656 169182993 /nfs/dbraw/zinc/18/29/93/169182993.db2.gz YANFYYGANIYHGI-UHFFFAOYSA-N 1 0 131.179 -0.606 50 0 endogenous,in-man ABAARO [NH3+]CCCN1CCOCC1 1587821 169183034 /nfs/dbraw/zinc/18/30/34/169183034.db2.gz UIKUBYKUYUSRSM-UHFFFAOYSA-N 1 0 144.218 -0.333 50 0 in-vitro ABAARO [NH3+]CCCOCCOCCO 1847856 169183139 /nfs/dbraw/zinc/18/31/39/169183139.db2.gz DCZMLYRQHBZWLZ-UHFFFAOYSA-N 1 0 163.217 -0.639 50 0 ABAARO [NH3+]CCCNO 33821960 169183286 /nfs/dbraw/zinc/18/32/86/169183286.db2.gz ANASLDNQNLOBFE-UHFFFAOYSA-N 1 0 90.126 -0.686 50 0 in-vitro ABAARO [NH3+]CCCO 1688359 169183861 /nfs/dbraw/zinc/18/38/61/169183861.db2.gz WUGQZFFCHPXWKQ-UHFFFAOYSA-N 1 0 75.111 -0.673 50 0 in-vitro ABAARO [NH3+]CCCOCCO 1695284 169183863 /nfs/dbraw/zinc/18/38/63/169183863.db2.gz SQFCBBLSKSECMB-UHFFFAOYSA-N 1 0 119.164 -0.656 50 0 in-vitro ABAARO [NH3+]CCCNC(=O)c1cnccn1 51354998 169183957 /nfs/dbraw/zinc/18/39/57/169183957.db2.gz SEGXAKWZLDLXAX-UHFFFAOYSA-N 1 0 180.211 -0.445 50 0 ABAARO [NH3+]CCC[NH2+]CCCC(=O)[O-] 5112922 169184164 /nfs/dbraw/zinc/18/41/64/169184164.db2.gz JUBNBYBUFCFLHB-UHFFFAOYSA-N 1 0 160.217 -0.210 50 0 endogenous,in-man ABAARO [NH3+]CCCN1CCS(=O)(=O)CC1 2513802 169184263 /nfs/dbraw/zinc/18/42/63/169184263.db2.gz FSRMWCVZAUEPEQ-UHFFFAOYSA-N 1 0 192.284 -0.934 50 0 in-vitro ABAARO [NH3+]CCC[NH2+]CC(=O)[O-] 2516943 169184277 /nfs/dbraw/zinc/18/42/77/169184277.db2.gz DHGYLUFLENKZHH-UHFFFAOYSA-N 1 0 132.163 -0.991 50 0 in-vitro ABAARO [NH3+]CCC[C@H]([NH3+])C(=O)[O-] 1532530 169184381 /nfs/dbraw/zinc/18/43/81/169184381.db2.gz AHLPHDHHMVZTML-BYPYZUCNSA-N 1 0 132.163 -0.863 50 0 endogenous,world ABAARO [NH3+]CCCSC[C@H]([NH3+])C(=O)[O-] 34745493 169184616 /nfs/dbraw/zinc/18/46/16/169184616.db2.gz KLGFHUHSBPGOAU-YFKPBYRVSA-N 1 0 178.257 -0.520 50 0 ABAARO [NH3+]CCCSC[C@@H]([NH3+])C(=O)[O-] 85314501 169184970 /nfs/dbraw/zinc/18/49/70/169184970.db2.gz KLGFHUHSBPGOAU-RXMQYKEDSA-N 1 0 178.257 -0.520 50 0 ABAARO N[C@](CCC[NH3+])(C(=O)[O-])C(F)F 53022902 169184997 /nfs/dbraw/zinc/18/49/97/169184997.db2.gz VLCYCQAOQCDTCN-LURJTMIESA-N 1 0 182.170 -0.228 50 0 fda ABAARO [NH3+]CCC[C@H]([NH3+])CC(=O)[O-] 1532872 169185005 /nfs/dbraw/zinc/18/50/05/169185005.db2.gz QKEWQOJCHPFEAF-YFKPBYRVSA-N 1 0 146.190 -0.473 50 0 endogenous,in-man ABAARO [NH3+]CCCc1c[nH][nH]c1=O 100011397 169185012 /nfs/dbraw/zinc/18/50/12/169185012.db2.gz LMLXMJPJCSUFAB-RXMQYKEDSA-N 1 0 141.174 -0.543 50 0 in-vitro ABAARO [NH3+]CCC[C@@H]([NH3+])C(=O)[O-] 1532678 169185273 /nfs/dbraw/zinc/18/52/73/169185273.db2.gz AHLPHDHHMVZTML-SCSAIBSYSA-N 1 0 132.163 -0.863 50 0 endogenous,world ABAARO [NH3+]CCCS(=O)(=O)N1CCCC1 20180061 169185374 /nfs/dbraw/zinc/18/53/74/169185374.db2.gz OSDWCMNBYAUVMA-UHFFFAOYSA-N 1 0 192.284 -0.239 50 0 ABAARO Nc1n[nH]c(CCC[NH3+])n1 41050693 169185791 /nfs/dbraw/zinc/18/57/91/169185791.db2.gz AWXIKBBFCRBADL-UHFFFAOYSA-N 1 0 141.178 -0.722 50 0 in-vitro ABAARO [NH3+]CCCc1ncno1 40454030 169185876 /nfs/dbraw/zinc/18/58/76/169185876.db2.gz LCEQBRYPGBYHPW-UHFFFAOYSA-N 1 0 127.147 -0.039 50 0 in-vitro ABAARO [NH3+]CCCc1c[nH]nn1 82054255 169186201 /nfs/dbraw/zinc/18/62/01/169186201.db2.gz IRAYOVGHEWBMFZ-UHFFFAOYSA-N 1 0 126.163 -0.304 50 0 ABAARO NC(=O)[C@@H]1CCCN(CC[NH3+])C1 23093679 169186479 /nfs/dbraw/zinc/18/64/79/169186479.db2.gz QYHIPQYZJBJCQN-SSDOTTSWSA-N 1 0 171.244 -0.858 50 0 in-vitro ABAARO [NH3+]CCN1CCCCC1=O 12953737 169186508 /nfs/dbraw/zinc/18/65/08/169186508.db2.gz RSDYQUTYAZWYEK-UHFFFAOYSA-N 1 0 142.202 -0.042 50 0 in-vitro ABAARO [NH3+]CCF 44280651 169186543 /nfs/dbraw/zinc/18/65/43/169186543.db2.gz FURHRJBOFNDYTG-UHFFFAOYSA-N 1 0 63.075 -0.085 50 0 in-vitro ABAARO [NH3+]CCCc1nnco1 19676459 169186555 /nfs/dbraw/zinc/18/65/55/169186555.db2.gz LAFKIILHZJVCFL-UHFFFAOYSA-N 1 0 127.147 -0.039 50 0 ABAARO [NH3+]CCN1CCCC1=O 4992580 169186560 /nfs/dbraw/zinc/18/65/60/169186560.db2.gz HHEKNWQXFVOUNJ-UHFFFAOYSA-N 1 0 128.175 -0.433 50 0 in-vitro ABAARO [NH3+]CCCc1nnc[nH]1 42040917 169186566 /nfs/dbraw/zinc/18/65/66/169186566.db2.gz XGQWLORBOSWDGW-UHFFFAOYSA-N 1 0 126.163 -0.304 50 0 in-vitro ABAARO [NH3+]CCCn1nc2n(c1=O)CCCC2 32625217 169186651 /nfs/dbraw/zinc/18/66/51/169186651.db2.gz BJIMLKYZBPCONX-UHFFFAOYSA-N 1 0 196.254 -0.270 50 0 in-vitro ABAARO NC(=O)C1CCN(CC[NH3+])CC1 22156567 169186654 /nfs/dbraw/zinc/18/66/54/169186654.db2.gz VMZJHEHNQJFIHZ-UHFFFAOYSA-N 1 0 171.244 -0.858 50 0 in-vitro ABAARO [NH3+]CCN1CCC(CO)CC1 19852369 169186681 /nfs/dbraw/zinc/18/66/81/169186681.db2.gz GSPGIVPZQUNHRX-UHFFFAOYSA-N 1 0 158.245 -0.351 50 0 in-vitro ABAARO [NH3+]CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 104343420 169186759 /nfs/dbraw/zinc/18/67/59/169186759.db2.gz LXMCWBGUMPQRBK-HTQZYQBOSA-N 1 0 194.234 -0.104 50 0 ABAARO [NH3+]CCN1C(=O)CSC1=O 966761 169186782 /nfs/dbraw/zinc/18/67/82/169186782.db2.gz PSJIYWXYXJTRRY-UHFFFAOYSA-N 1 0 160.198 -0.360 50 0 in-vitro ABAARO [NH3+]CCN1CCC[C@@H](O)C1 32445490 169186901 /nfs/dbraw/zinc/18/69/01/169186901.db2.gz BJPWBQHXJAUDQL-SSDOTTSWSA-N 1 0 144.218 -0.598 50 0 in-vitro ABAARO [NH3+]CCCn1cnnc1 2598092 169186916 /nfs/dbraw/zinc/18/69/16/169186916.db2.gz IQVSUNIKPGWHEJ-UHFFFAOYSA-N 1 0 126.163 -0.373 50 0 in-vitro ABAARO [NH3+]CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 104343428 169186954 /nfs/dbraw/zinc/18/69/54/169186954.db2.gz LXMCWBGUMPQRBK-YUMQZZPRSA-N 1 0 194.234 -0.104 50 0 ABAARO [NH3+]CCN1C(=O)CCC1=O 22175645 169187042 /nfs/dbraw/zinc/18/70/42/169187042.db2.gz SHYMHDDMXRVUFN-UHFFFAOYSA-N 1 0 142.158 -0.906 50 0 in-vitro ABAARO [NH3+]CCN1CCCC[C@@H]1CO 32445488 169187049 /nfs/dbraw/zinc/18/70/49/169187049.db2.gz RMUAPJQMCAJRQH-MRVPVSSYSA-N 1 0 158.245 -0.208 50 0 in-vitro ABAARO [NH3+]CCN1CCCOC1=O 19090221 169187055 /nfs/dbraw/zinc/18/70/55/169187055.db2.gz FTQJIMMAQDHBRD-UHFFFAOYSA-N 1 0 144.174 -0.213 50 0 in-vitro ABAARO [NH3+]CCCn1ccnn1 2513903 169187103 /nfs/dbraw/zinc/18/71/03/169187103.db2.gz MRAPXKXFUVKPFR-UHFFFAOYSA-N 1 0 126.163 -0.373 50 0 in-vitro ABAARO NC(=O)[C@H]1CCCN(CC[NH3+])C1 23093680 169187106 /nfs/dbraw/zinc/18/71/06/169187106.db2.gz QYHIPQYZJBJCQN-ZETCQYMHSA-N 1 0 171.244 -0.858 50 0 in-vitro ABAARO [NH3+]CCN1CCCOCC1 61914052 169187122 /nfs/dbraw/zinc/18/71/22/169187122.db2.gz OKIPJNZTHGXISP-UHFFFAOYSA-N 1 0 144.218 -0.333 50 0 in-vitro ABAARO [NH3+]CCN1C(=O)NC2(CCCC2)C1=O 19386123 169187165 /nfs/dbraw/zinc/18/71/65/169187165.db2.gz TWRJXGFJELLJFX-UHFFFAOYSA-N 1 0 197.238 -0.190 50 0 ABAARO [NH3+]CCN1CCCCO1 20441340 169187173 /nfs/dbraw/zinc/18/71/73/169187173.db2.gz HVDGJEAETHCPMX-UHFFFAOYSA-N 1 0 130.191 -0.028 50 0 in-vitro ABAARO Nc1ncnc2c1ncn2CCC[NH3+] 1728048 169187194 /nfs/dbraw/zinc/18/71/94/169187194.db2.gz KQPXGPRXAFCZHY-UHFFFAOYSA-N 1 0 192.226 -0.243 50 0 ABAARO [NH3+]CCCn1cccnc1=O 22177797 169187228 /nfs/dbraw/zinc/18/72/28/169187228.db2.gz UMTWOZPNHLHVDM-UHFFFAOYSA-N 1 0 153.185 -0.408 50 0 in-vitro ABAARO [NH3+]CCN1CC2(COC2)C1 88189531 169187281 /nfs/dbraw/zinc/18/72/81/169187281.db2.gz URRAIRLPZXDJDB-UHFFFAOYSA-N 1 0 142.202 -0.723 50 0 in-vitro ABAARO [NH3+]CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 41054371 169187284 /nfs/dbraw/zinc/18/72/84/169187284.db2.gz LXMCWBGUMPQRBK-OCAPTIKFSA-N 1 0 194.234 -0.104 50 0 ABAARO [NH3+]CCCn1cnnn1 42199367 169187286 /nfs/dbraw/zinc/18/72/86/169187286.db2.gz UGYXACYDHGNSFL-UHFFFAOYSA-N 1 0 127.151 -0.978 50 0 ABAARO [NH3+]CCN1CC1 19366615 169187380 /nfs/dbraw/zinc/18/73/80/169187380.db2.gz LSDGFGPIFBOTJI-UHFFFAOYSA-N 1 0 86.138 -0.739 50 0 ABAARO [NH3+]CCCn1cncn1 4384274 169187401 /nfs/dbraw/zinc/18/74/01/169187401.db2.gz IXXJEYNOJZNYBD-UHFFFAOYSA-N 1 0 126.163 -0.373 50 0 in-vitro ABAARO [NH3+]CCCn1cc(CO)nn1 52221575 169187523 /nfs/dbraw/zinc/18/75/23/169187523.db2.gz YCIXVERENBRDBR-UHFFFAOYSA-N 1 0 156.189 -0.881 50 0 in-vitro ABAARO [NH3+]CCN1CCC[C@H](O)C1 32445491 169187588 /nfs/dbraw/zinc/18/75/88/169187588.db2.gz BJPWBQHXJAUDQL-ZETCQYMHSA-N 1 0 144.218 -0.598 50 0 in-vitro ABAARO [NH3+]CCN1CCC[C@H](CO)C1 23093678 169187633 /nfs/dbraw/zinc/18/76/33/169187633.db2.gz QFUPBMCLHKJMPT-QMMMGPOBSA-N 1 0 158.245 -0.351 50 0 in-vitro ABAARO [NH3+]CCCn1ncccc1=O 26420171 169187660 /nfs/dbraw/zinc/18/76/60/169187660.db2.gz VIGUGFSSJHJYKD-UHFFFAOYSA-N 1 0 153.185 -0.408 50 0 ABAARO [NH3+]CCN1CCC2(CC1)OCCO2 59973433 169187673 /nfs/dbraw/zinc/18/76/73/169187673.db2.gz AJMIEHWSRRZZFV-UHFFFAOYSA-N 1 0 186.255 -0.216 50 0 ABAARO [NH3+]CCN1CCC(O)CC1 19261629 169187688 /nfs/dbraw/zinc/18/76/88/169187688.db2.gz TVPOQFOCXVSORW-UHFFFAOYSA-N 1 0 144.218 -0.598 50 0 in-vitro ABAARO [NH3+]CCN1CCC[C@@H](CO)C1 23093677 169187693 /nfs/dbraw/zinc/18/76/93/169187693.db2.gz QFUPBMCLHKJMPT-MRVPVSSYSA-N 1 0 158.245 -0.351 50 0 in-vitro ABAARO [NH3+]CCN1CC=CC1 39351708 169187710 /nfs/dbraw/zinc/18/77/10/169187710.db2.gz XGMDRQWOPUUQSV-UHFFFAOYSA-N 1 0 112.176 -0.183 50 0 ABAARO [NH3+]CCN1C(=O)CCCC1=O 35327345 169187717 /nfs/dbraw/zinc/18/77/17/169187717.db2.gz GXXQUVNUDNVVLT-UHFFFAOYSA-N 1 0 156.185 -0.516 50 0 in-vitro ABAARO [NH3+]CCN1CCN(C(=O)C2CC2)CC1 20181590 169187719 /nfs/dbraw/zinc/18/77/19/169187719.db2.gz ARKXJNJRBVQECW-UHFFFAOYSA-N 1 0 197.282 -0.501 50 0 ABAARO [NH3+]CCN1CCC(=O)CC1 67173028 169187733 /nfs/dbraw/zinc/18/77/33/169187733.db2.gz UVRJGAMJBKWXEI-UHFFFAOYSA-N 1 0 142.202 -0.390 50 0 ABAARO [NH3+]CCCn1nc2ccccn2c1=O 19280503 169187737 /nfs/dbraw/zinc/18/77/37/169187737.db2.gz QFSWXZCTAOENQY-UHFFFAOYSA-N 1 0 192.222 -0.155 50 0 in-vitro ABAARO [NH3+]CCN1CCCC[C@H]1CO 32445489 169187759 /nfs/dbraw/zinc/18/77/59/169187759.db2.gz RMUAPJQMCAJRQH-QMMMGPOBSA-N 1 0 158.245 -0.208 50 0 in-vitro ABAARO [NH3+]CCN1CCC1 34615861 169187766 /nfs/dbraw/zinc/18/77/66/169187766.db2.gz RIHYLJLIMZMKTQ-UHFFFAOYSA-N 1 0 100.165 -0.349 50 0 in-vitro ABAARO [NH3+]CCN1CCOCC1 19230134 169187868 /nfs/dbraw/zinc/18/78/68/169187868.db2.gz RWIVICVCHVMHMU-UHFFFAOYSA-N 1 0 130.191 -0.723 50 0 in-vivo ABAARO [NH3+]CCNC(=O)c1ccn[nH]1 20313023 169188012 /nfs/dbraw/zinc/18/80/12/169188012.db2.gz XSFIHYAUOWUPMB-UHFFFAOYSA-N 1 0 154.173 -0.902 50 0 ABAARO [NH3+]CCNC(=O)C1CCC1 22209386 169188044 /nfs/dbraw/zinc/18/80/44/169188044.db2.gz DYKSSQRWGWLBNV-UHFFFAOYSA-N 1 0 142.202 -0.139 50 0 ABAARO [NH3+]CCN1CC[C@@H](O)C1 38531428 169188098 /nfs/dbraw/zinc/18/80/98/169188098.db2.gz ZNLCTCNYKCENHP-ZCFIWIBFSA-N 1 0 130.191 -0.988 50 0 in-vitro ABAARO [NH3+]CCNC(=O)C1CC1 19423153 169188266 /nfs/dbraw/zinc/18/82/66/169188266.db2.gz IOKJAZWKXFLGJN-UHFFFAOYSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO [NH3+]CCN1CC[C@H](O)C1 26895066 169188326 /nfs/dbraw/zinc/18/83/26/169188326.db2.gz ZNLCTCNYKCENHP-LURJTMIESA-N 1 0 130.191 -0.988 50 0 in-vitro ABAARO [NH3+]CCN1CCOC1=O 19089530 169188725 /nfs/dbraw/zinc/18/87/25/169188725.db2.gz DHBLPXDQGFMAFX-UHFFFAOYSA-N 1 0 130.147 -0.603 50 0 in-vitro ABAARO [NH3+]CCN1CCNC1=S 1295975 169188801 /nfs/dbraw/zinc/18/88/01/169188801.db2.gz ZOTVHONSLJSOLZ-UHFFFAOYSA-N 1 0 145.231 -0.865 50 0 ABAARO [NH3+]CCN1CCSCC1 19850640 169188891 /nfs/dbraw/zinc/18/88/91/169188891.db2.gz ZMBVBAVBXVSHER-UHFFFAOYSA-N 1 0 146.259 -0.006 50 0 in-vitro ABAARO [NH3+]CCn1cc2[nH]cccc-2c1=O 40449790 169188935 /nfs/dbraw/zinc/18/89/35/169188935.db2.gz BUZPVOFXENVTCE-UHFFFAOYSA-N 1 0 177.207 -0.004 50 0 ABAARO [NH3+]CCN1CCS(=O)CC1 21983471 169188943 /nfs/dbraw/zinc/18/89/43/169188943.db2.gz PRZDBNBUEAQECP-UHFFFAOYSA-N 1 0 162.258 -0.991 50 0 in-vitro ABAARO [NH3+]CCNC(=O)c1cnccn1 34157144 169189238 /nfs/dbraw/zinc/18/92/38/169189238.db2.gz VEUKFOPCRAYEMU-UHFFFAOYSA-N 1 0 166.184 -0.835 50 0 ABAARO [NH3+]CCNc1ncccn1 19737038 169189531 /nfs/dbraw/zinc/18/95/31/169189531.db2.gz NFNFMKNYGQSZRC-UHFFFAOYSA-N 1 0 138.174 -0.153 50 0 in-vitro ABAARO Nc1ccccc1C(=O)NCC[NH3+] 32501155 169189550 /nfs/dbraw/zinc/18/95/50/169189550.db2.gz CPVBIJDFUDYJIO-UHFFFAOYSA-N 1 0 179.223 -0.043 50 0 in-vitro ABAARO NCC[NH2+]CC1CC1 37712837 169189708 /nfs/dbraw/zinc/18/97/08/169189708.db2.gz LJGMFMZLKFEDGU-UHFFFAOYSA-N 1 0 114.192 -0.055 50 0 ABAARO [NH3+]CCNC(=O)c1ccncc1 2224518 169189713 /nfs/dbraw/zinc/18/97/13/169189713.db2.gz BYBVGGPVHPUBSJ-UHFFFAOYSA-N 1 0 165.196 -0.230 50 0 in-vitro ABAARO [NH3+]CCNCC(F)F 50522999 169189859 /nfs/dbraw/zinc/18/98/59/169189859.db2.gz LBBMNSKGMPVJNM-UHFFFAOYSA-N 1 0 124.134 -0.200 50 0 in-vitro ABAARO [NH3+]CCNc1ncnc2nc[nH]c12 19471801 169190082 /nfs/dbraw/zinc/19/00/82/169190082.db2.gz JXVTUYYPCFOPJX-UHFFFAOYSA-N 1 0 178.199 -0.277 50 0 biogenic ABAARO [NH3+]CCNC(=O)c1ccoc1 22161431 169190118 /nfs/dbraw/zinc/19/01/18/169190118.db2.gz UPCXKIJIDLIFPB-UHFFFAOYSA-N 1 0 154.169 -0.032 50 0 in-vitro ABAARO [NH3+]CCNC(=O)c1ccccn1 4559252 169190185 /nfs/dbraw/zinc/19/01/85/169190185.db2.gz MDEHSSNJTVYAFD-UHFFFAOYSA-N 1 0 165.196 -0.230 50 0 in-vitro ABAARO Nc1nc(NCC[NH3+])c2[nH]cnc2n1 59467768 169190250 /nfs/dbraw/zinc/19/02/50/169190250.db2.gz SBXHVNKVDXBPCA-UHFFFAOYSA-N 1 0 193.214 -0.694 50 0 biogenic ABAARO NCC[NH2+]C1CC1 19732656 169190500 /nfs/dbraw/zinc/19/05/00/169190500.db2.gz BUMRERJTUCBSQD-UHFFFAOYSA-N 1 0 100.165 -0.303 50 0 in-vitro ABAARO [NH3+]CCNc1cn[nH]c(=O)c1Cl 19690020 169190592 /nfs/dbraw/zinc/19/05/92/169190592.db2.gz RMPJJDKJQOCKMM-UHFFFAOYSA-N 1 0 188.618 -0.206 50 0 in-vitro ABAARO [NH3+]CCNS(=O)(=O)C(F)F 20082798 169190790 /nfs/dbraw/zinc/19/07/90/169190790.db2.gz NIIRPSZVQNSQJE-UHFFFAOYSA-N 1 0 174.172 -0.913 50 0 ABAARO [NH3+]CCNc1cnccn1 20282731 169191024 /nfs/dbraw/zinc/19/10/24/169191024.db2.gz ULRWWCJMOHMXHB-UHFFFAOYSA-N 1 0 138.174 -0.153 50 0 in-vitro ABAARO [NH3+]CCNc1cccnn1 52815753 169191039 /nfs/dbraw/zinc/19/10/39/169191039.db2.gz WADBRFVVWDZQLQ-UHFFFAOYSA-N 1 0 138.174 -0.153 50 0 in-vitro ABAARO [NH3+]CCNC(=O)c1ccno1 37902420 169191110 /nfs/dbraw/zinc/19/11/10/169191110.db2.gz WJLJRRABKPMKAE-UHFFFAOYSA-N 1 0 155.157 -0.637 50 0 in-vitro ABAARO [NH3+]CCNC(=O)c1cccnc1 2510420 169191129 /nfs/dbraw/zinc/19/11/29/169191129.db2.gz RTIXFTKDETURTM-UHFFFAOYSA-N 1 0 165.196 -0.230 50 0 in-vitro ABAARO [NH3+]CCS(=O)(=O)NCC1CCC1 37180750 169191543 /nfs/dbraw/zinc/19/15/43/169191543.db2.gz NDAXPAZVOZFWBU-UHFFFAOYSA-N 1 0 192.284 -0.335 50 0 in-vitro ABAARO [NH3+]CCS(=O)(=O)N1CCCC1 874606 169191615 /nfs/dbraw/zinc/19/16/15/169191615.db2.gz JRFULQLOOJLLNB-UHFFFAOYSA-N 1 0 178.257 -0.629 50 0 in-vitro ABAARO [NH3+]CCS(=O)(=O)C1CCOCC1 62053727 169191625 /nfs/dbraw/zinc/19/16/25/169191625.db2.gz RJFYNVGGSLBBQJ-UHFFFAOYSA-N 1 0 193.268 -0.461 50 0 ABAARO [NH3+]CCS(=O)(=O)C(F)(F)F 82634352 169191632 /nfs/dbraw/zinc/19/16/32/169191632.db2.gz XYIDKPDHFJQNOA-UHFFFAOYSA-N 1 0 177.147 -0.120 50 0 ABAARO [NH3+]CCOCCCO 34129991 169191676 /nfs/dbraw/zinc/19/16/76/169191676.db2.gz WWQGVCABJDSUME-UHFFFAOYSA-N 1 0 119.164 -0.656 50 0 in-vitro ABAARO [NH3+]CCS(=O)(=O)CC1CC1 78210779 169191720 /nfs/dbraw/zinc/19/17/20/169191720.db2.gz AARNZIJZJVVZOK-UHFFFAOYSA-N 1 0 163.242 -0.230 50 0 in-vitro ABAARO [NH3+]CCOCCN1CCOCC1 5190885 169191763 /nfs/dbraw/zinc/19/17/63/169191763.db2.gz XXNWGSSVJMXOTP-UHFFFAOYSA-N 1 0 174.244 -0.706 50 0 in-vitro ABAARO [NH3+]CCS(=O)(=O)N1CCCCC1 3625624 169191894 /nfs/dbraw/zinc/19/18/94/169191894.db2.gz WLOGRANXQCUIPF-UHFFFAOYSA-N 1 0 192.284 -0.239 50 0 in-vitro ABAARO [NH3+]CCSCCO 1575892 169191905 /nfs/dbraw/zinc/19/19/05/169191905.db2.gz ZRZOERYTFAWUQQ-UHFFFAOYSA-N 1 0 121.205 -0.329 50 0 in-vitro ABAARO [NH3+]CCOc1ncccn1 51870243 169191934 /nfs/dbraw/zinc/19/19/34/169191934.db2.gz OUOPDDNPXZHMDY-UHFFFAOYSA-N 1 0 139.158 -0.186 50 0 ABAARO [NH3+]CCS(=O)(=O)c1ccccn1 6057243 169191959 /nfs/dbraw/zinc/19/19/59/169191959.db2.gz LIROHSCPXXKMMR-UHFFFAOYSA-N 1 0 186.236 -0.186 50 0 ABAARO [NH3+]CCO[C@H]1CCOC1 82452817 169192000 /nfs/dbraw/zinc/19/20/00/169192000.db2.gz PWLQKTXKFDFROF-LURJTMIESA-N 1 0 131.175 -0.249 50 0 ABAARO [NH3+]CCOC[C@@H]1CCOC1 49688978 169192010 /nfs/dbraw/zinc/19/20/10/169192010.db2.gz TWLLBYZEAZIMEJ-SSDOTTSWSA-N 1 0 145.202 -0.002 50 0 in-vitro ABAARO [NH3+]CCOC(=O)C1CC1 170618890 169192056 /nfs/dbraw/zinc/19/20/56/169192056.db2.gz ZPVNNHSDCBFLMW-UHFFFAOYSA-N 1 0 129.159 -0.102 50 0 ABAARO [NH3+]CCS(=O)(=O)NCC1CC1 22220429 169192072 /nfs/dbraw/zinc/19/20/72/169192072.db2.gz OQJJJJOZOUZEOV-UHFFFAOYSA-N 1 0 178.257 -0.726 50 0 ABAARO [NH3+]CCOC[C@H]1CCOC1 49688979 169192111 /nfs/dbraw/zinc/19/21/11/169192111.db2.gz TWLLBYZEAZIMEJ-ZETCQYMHSA-N 1 0 145.202 -0.002 50 0 in-vitro ABAARO NC(=O)OCC[NH3+] 26959608 169192157 /nfs/dbraw/zinc/19/21/57/169192157.db2.gz ZYFTZMADDQMCNB-UHFFFAOYSA-N 1 0 104.109 -0.960 50 0 in-vitro ABAARO [NH3+]CCOCCF 82703690 169192222 /nfs/dbraw/zinc/19/22/22/169192222.db2.gz GQGLMJVCNZMSLM-UHFFFAOYSA-N 1 0 107.128 -0.069 50 0 in-vitro ABAARO [NH3+]CCS(=O)(=O)C(F)F 82632321 169192226 /nfs/dbraw/zinc/19/22/26/169192226.db2.gz GSUKDZKXYHQSFJ-UHFFFAOYSA-N 1 0 159.157 -0.418 50 0 ABAARO [NH3+]CCS(=O)(=O)NC1CC1 11584547 169192262 /nfs/dbraw/zinc/19/22/62/169192262.db2.gz OCBRNYFPRWGYMS-UHFFFAOYSA-N 1 0 164.230 -0.973 50 0 ABAARO [NH3+]CCO[C@@H]1CCOC1 82452815 169192267 /nfs/dbraw/zinc/19/22/67/169192267.db2.gz PWLQKTXKFDFROF-ZCFIWIBFSA-N 1 0 131.175 -0.249 50 0 ABAARO [NH3+]CCSC[C@H]([NH3+])C(=O)[O-] 5828978 169192389 /nfs/dbraw/zinc/19/23/89/169192389.db2.gz GHSJKUNUIHUPDF-BYPYZUCNSA-N 1 0 164.230 -0.910 50 0 endogenous,in-man ABAARO [NH3+]CCO[C@H]1CCS(=O)(=O)C1 51864593 169192432 /nfs/dbraw/zinc/19/24/32/169192432.db2.gz OBHIZMQAJMIPBE-LURJTMIESA-N 1 0 179.241 -0.851 50 0 ABAARO [NH3+]CCO[C@@H]1CCS(=O)(=O)C1 51864591 169192438 /nfs/dbraw/zinc/19/24/38/169192438.db2.gz OBHIZMQAJMIPBE-ZCFIWIBFSA-N 1 0 179.241 -0.851 50 0 ABAARO [NH3+]CCSc1c[nH]nn1 19087798 169193054 /nfs/dbraw/zinc/19/30/54/169193054.db2.gz KDWJZTNZTWBKFT-UHFFFAOYSA-N 1 0 144.203 -0.145 50 0 in-vitro ABAARO [NH3+]CC[C@@H]1CCC(=O)NC1 32914987 169193360 /nfs/dbraw/zinc/19/33/60/169193360.db2.gz NMMFAIILCICRRY-LURJTMIESA-N 1 0 142.202 -0.139 50 0 ABAARO [NH3+]CC[C@@H]1CCC(=O)N1 38522589 169193602 /nfs/dbraw/zinc/19/36/02/169193602.db2.gz MVONUEUNUKAERG-YFKPBYRVSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+]CCSc1nc[nH]n1 11851223 169193696 /nfs/dbraw/zinc/19/36/96/169193696.db2.gz VKHQZYSNDYRJDZ-UHFFFAOYSA-N 1 0 144.203 -0.145 50 0 in-vitro ABAARO [NH3+]CC[C@@H]1CCNC(=O)C1 98108487 169193963 /nfs/dbraw/zinc/19/39/63/169193963.db2.gz GMUOKLWAXDEZGA-ZCFIWIBFSA-N 1 0 142.202 -0.139 50 0 ABAARO [NH3+]CC[C@@H]1CCS(=O)(=O)C1 3640505 169194028 /nfs/dbraw/zinc/19/40/28/169194028.db2.gz JYDUHWBQZJDLJP-ZCFIWIBFSA-N 1 0 163.242 -0.230 50 0 ABAARO [NH3+]CC[C@@H]1CCCS1(=O)=O 28531653 169194059 /nfs/dbraw/zinc/19/40/59/169194059.db2.gz IOHAPEKFHYUGNA-LURJTMIESA-N 1 0 163.242 -0.088 50 0 ABAARO [NH3+]CC[C@@H]1CNC(=O)C1 82411214 169194277 /nfs/dbraw/zinc/19/42/77/169194277.db2.gz QBGXKUYOXWQWSU-YFKPBYRVSA-N 1 0 128.175 -0.529 50 0 ABAARO [NH3+]CC[C@@H]1COCCO1 62153218 169194372 /nfs/dbraw/zinc/19/43/72/169194372.db2.gz WEHDGOQZWAEHDK-ZCFIWIBFSA-N 1 0 131.175 -0.249 50 0 ABAARO [NH3+]CC[C@H]1CCCS1(=O)=O 28531655 169194907 /nfs/dbraw/zinc/19/49/07/169194907.db2.gz IOHAPEKFHYUGNA-ZCFIWIBFSA-N 1 0 163.242 -0.088 50 0 ABAARO [NH3+]CC[C@H]1CCS(=O)(=O)C1 5426083 169194934 /nfs/dbraw/zinc/19/49/34/169194934.db2.gz JYDUHWBQZJDLJP-LURJTMIESA-N 1 0 163.242 -0.230 50 0 ABAARO [NH3+]CC[C@H]1C[NH2+]CCO1 4202802 169195393 /nfs/dbraw/zinc/19/53/93/169195393.db2.gz IYAWBVSACPDZBW-LURJTMIESA-N 1 0 130.191 -0.676 50 0 in-vitro ABAARO [NH3+]CC[C@H]1CNC(=O)C1 82411215 169195512 /nfs/dbraw/zinc/19/55/12/169195512.db2.gz QBGXKUYOXWQWSU-RXMQYKEDSA-N 1 0 128.175 -0.529 50 0 ABAARO [NH3+]CC[C@H]1CCC(=O)N1 38522590 169195606 /nfs/dbraw/zinc/19/56/06/169195606.db2.gz MVONUEUNUKAERG-RXMQYKEDSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+]CC[C@H]1CCNC(=O)C1 98108488 169195707 /nfs/dbraw/zinc/19/57/07/169195707.db2.gz GMUOKLWAXDEZGA-LURJTMIESA-N 1 0 142.202 -0.139 50 0 ABAARO [NH3+]CC[C@H]1CCC(=O)NC1 32914988 169195760 /nfs/dbraw/zinc/19/57/60/169195760.db2.gz NMMFAIILCICRRY-ZCFIWIBFSA-N 1 0 142.202 -0.139 50 0 ABAARO [NH3+]CC[C@H]1COCCO1 62153219 169195909 /nfs/dbraw/zinc/19/59/09/169195909.db2.gz WEHDGOQZWAEHDK-LURJTMIESA-N 1 0 131.175 -0.249 50 0 ABAARO [NH3+]CCc1c[nH]c(=O)s1 83267917 169196119 /nfs/dbraw/zinc/19/61/19/169196119.db2.gz MDNCYQWRPJQETA-UHFFFAOYSA-N 1 0 144.199 -0.062 50 0 ABAARO [NH3+]CCc1cc(=O)[n-]o1 31959150 169196219 /nfs/dbraw/zinc/19/62/19/169196219.db2.gz BBXKZVVSSHFHRQ-UHFFFAOYSA-N 1 0 128.131 -0.119 50 0 ABAARO [NH3+]CCc1ccc(=O)[nH]c1 44397111 169197594 /nfs/dbraw/zinc/19/75/94/169197594.db2.gz BWPNHPUSOYZHGJ-UHFFFAOYSA-N 1 0 138.170 -0.124 50 0 ABAARO [NH3+]CCc1cccc(=O)[nH]1 95929148 169198091 /nfs/dbraw/zinc/19/80/91/169198091.db2.gz LTSWWWJXVRGBNB-UHFFFAOYSA-N 1 0 138.170 -0.124 50 0 ABAARO [NH3+]CCc1cc[nH]n1 1028 169198245 /nfs/dbraw/zinc/19/82/45/169198245.db2.gz JXDFEQONERDKSS-UHFFFAOYSA-N 1 0 111.148 -0.089 50 0 world ABAARO NC(=O)c1cnn2c1C[C@@H](C[NH3+])CC2 225429860 169216974 /nfs/dbraw/zinc/21/69/74/169216974.db2.gz FOVWEAOIAPMQOX-LURJTMIESA-N 1 0 194.238 -0.497 50 0 ABAARO [NH3+]CCc1cncnc1 16696842 169198582 /nfs/dbraw/zinc/19/85/82/169198582.db2.gz KZDUEURFEGZGOO-UHFFFAOYSA-N 1 0 123.159 -0.022 50 0 ABAARO [NH3+]CCc1c[nH]cn1 388081 169198694 /nfs/dbraw/zinc/19/86/94/169198694.db2.gz NTYJJOPFIAHURM-UHFFFAOYSA-N 1 0 111.148 -0.089 50 0 endogenous,fda ABAARO [NH3+]CCc1cn[nH]c1 4992632 169198895 /nfs/dbraw/zinc/19/88/95/169198895.db2.gz FUIJRCNCJHRODM-UHFFFAOYSA-N 1 0 111.148 -0.089 50 0 in-vitro ABAARO [NH3+]CCc1cn[nH]n1 82411811 169198954 /nfs/dbraw/zinc/19/89/54/169198954.db2.gz AABPWPFQPIDMQQ-UHFFFAOYSA-N 1 0 112.136 -0.694 50 0 in-vitro ABAARO [NH3+]CCc1cnc[nH]c1=O 82410538 169199028 /nfs/dbraw/zinc/19/90/28/169199028.db2.gz OFLFGPWHDGGAHV-UHFFFAOYSA-N 1 0 139.158 -0.317 50 0 ABAARO [NH3+]CCc1csc(=O)[nH]1 31908263 169199135 /nfs/dbraw/zinc/19/91/35/169199135.db2.gz WASGPQJEQSYOSY-UHFFFAOYSA-N 1 0 144.199 -0.062 50 0 in-vitro ABAARO [NH3+]CCc1nc(-c2cnccn2)n[nH]1 61844097 169199182 /nfs/dbraw/zinc/19/91/82/169199182.db2.gz MLJKRDPJTLZJKF-UHFFFAOYSA-N 1 0 190.210 -0.237 50 0 ABAARO [NH3+]CCc1cnc2n1CCOC2 82852814 169199287 /nfs/dbraw/zinc/19/92/87/169199287.db2.gz NVOWYHFTPBVXPW-UHFFFAOYSA-N 1 0 167.212 -0.086 50 0 ABAARO [NH3+]CCc1ccncn1 20417455 169199319 /nfs/dbraw/zinc/19/93/19/169199319.db2.gz SQMGXCMBLRNMIB-UHFFFAOYSA-N 1 0 123.159 -0.022 50 0 in-vitro ABAARO [NH3+]CCc1ccnnc1 20417457 169199361 /nfs/dbraw/zinc/19/93/61/169199361.db2.gz XLHRTJGOOHOOGQ-UHFFFAOYSA-N 1 0 123.159 -0.022 50 0 ABAARO [NH3+]CCc1cnccn1 2559466 169199451 /nfs/dbraw/zinc/19/94/51/169199451.db2.gz WJNJQSDKFXGALV-UHFFFAOYSA-N 1 0 123.159 -0.022 50 0 in-vitro ABAARO [NH3+]CCc1cnc(=O)[nH]c1 82837393 169199465 /nfs/dbraw/zinc/19/94/65/169199465.db2.gz CDEXSHPWORJAQO-UHFFFAOYSA-N 1 0 139.158 -0.729 50 0 ABAARO Nc1nnc(CC[NH3+])s1 20206027 169199896 /nfs/dbraw/zinc/19/98/96/169199896.db2.gz KDOVSXBAMVUMHK-UHFFFAOYSA-N 1 0 144.203 -0.379 50 0 in-vitro ABAARO [NH3+]CCc1nn2cnnc2s1 20272933 169199927 /nfs/dbraw/zinc/19/99/27/169199927.db2.gz FITPLVSUWLRUQC-UHFFFAOYSA-N 1 0 169.213 -0.313 50 0 ABAARO Nc1noc(CC[NH3+])n1 71790291 169200107 /nfs/dbraw/zinc/20/01/07/169200107.db2.gz YNTQWGTVDFJNJO-UHFFFAOYSA-N 1 0 128.135 -0.847 50 0 in-vitro ABAARO Nc1nnc(CC[NH3+])o1 82522267 169200181 /nfs/dbraw/zinc/20/01/81/169200181.db2.gz KDONHLLXEDAHMK-UHFFFAOYSA-N 1 0 128.135 -0.847 50 0 in-vitro ABAARO [NH3+]CCc1ncc[nH]1 20594000 169200243 /nfs/dbraw/zinc/20/02/43/169200243.db2.gz DEURIUYJZZLADZ-UHFFFAOYSA-N 1 0 111.148 -0.089 50 0 in-vitro ABAARO [NH3+]CCc1nc2ncccn2n1 82522609 169200248 /nfs/dbraw/zinc/20/02/48/169200248.db2.gz PRHVXFAJDQIONB-UHFFFAOYSA-N 1 0 163.184 -0.375 50 0 ABAARO [NH3+]CCc1ncccn1 20397286 169200346 /nfs/dbraw/zinc/20/03/46/169200346.db2.gz DKJOQBMLNGUEFQ-UHFFFAOYSA-N 1 0 123.159 -0.022 50 0 in-vitro ABAARO [NH3+]CCc1ncno1 20417453 169200357 /nfs/dbraw/zinc/20/03/57/169200357.db2.gz HKIXGXYGOILGSX-UHFFFAOYSA-N 1 0 113.120 -0.429 50 0 in-vitro ABAARO [NH3+]CCc1nnc[nH]1 3650211 169200397 /nfs/dbraw/zinc/20/03/97/169200397.db2.gz GQJKIUVXXQXJFO-UHFFFAOYSA-N 1 0 112.136 -0.694 50 0 in-vitro ABAARO [NH3+]CCc1nccc(=O)[nH]1 71024800 169200444 /nfs/dbraw/zinc/20/04/44/169200444.db2.gz AEIZOZZULKSQDC-UHFFFAOYSA-N 1 0 139.158 -0.317 50 0 ABAARO [NH3+]CCc1noc(CO)n1 67425304 169200568 /nfs/dbraw/zinc/20/05/68/169200568.db2.gz NOBHDXAFMIHGEU-UHFFFAOYSA-N 1 0 143.146 -0.937 50 0 in-vitro ABAARO [NH3+]CCc1ncon1 41062075 169200728 /nfs/dbraw/zinc/20/07/28/169200728.db2.gz HUSLEZCKWCUICB-UHFFFAOYSA-N 1 0 113.120 -0.429 50 0 ABAARO [NH3+]CCc1nnc2n1CCC2 9458302 169200819 /nfs/dbraw/zinc/20/08/19/169200819.db2.gz GESFEOZCDXMGFO-UHFFFAOYSA-N 1 0 152.201 -0.275 50 0 in-vitro ABAARO [NH3+]CCn1cccn1 873902 169201143 /nfs/dbraw/zinc/20/11/43/169201143.db2.gz UIWDESVQLUNCRV-UHFFFAOYSA-N 1 0 111.148 -0.158 50 0 in-vitro ABAARO Nc1ncnc2c1ncn2CC[NH3+] 33800287 169201225 /nfs/dbraw/zinc/20/12/25/169201225.db2.gz WWGYBDUMTIQRLK-UHFFFAOYSA-N 1 0 178.199 -0.633 50 0 in-vitro ABAARO [NH3+]CCn1nnc2ccsc2c1=O 307671670 169201519 /nfs/dbraw/zinc/20/15/19/169201519.db2.gz ULQSUGQPQVHCFU-UHFFFAOYSA-N 1 0 196.235 -0.188 50 0 ABAARO [NH3+]CCn1ccsc1=O 70914246 169201619 /nfs/dbraw/zinc/20/16/19/169201619.db2.gz QOWLYDVACKDWCY-UHFFFAOYSA-N 1 0 144.199 -0.132 50 0 ABAARO [NH3+]CCn1nnc2ccccc2c1=O 16623848 169201631 /nfs/dbraw/zinc/20/16/31/169201631.db2.gz CSPUSJYYKQLVPO-UHFFFAOYSA-N 1 0 190.206 -0.250 50 0 ABAARO [NH3+]CCn1ccccc1=O 22220049 169201670 /nfs/dbraw/zinc/20/16/70/169201670.db2.gz IZSOENLZRWXCER-UHFFFAOYSA-N 1 0 138.170 -0.193 50 0 in-vitro ABAARO [NH3+]CCn1nccn1 104560535 169201677 /nfs/dbraw/zinc/20/16/77/169201677.db2.gz DSTFTYAYSLZREG-UHFFFAOYSA-N 1 0 112.136 -0.763 50 0 ABAARO [NH3+]CCn1ncccc1=O 26420174 169201789 /nfs/dbraw/zinc/20/17/89/169201789.db2.gz WCTKTNLZDXKQNS-UHFFFAOYSA-N 1 0 139.158 -0.798 50 0 ABAARO [NH3+]CCn1ccnn1 42383997 169201795 /nfs/dbraw/zinc/20/17/95/169201795.db2.gz CHEYEJGXQSHSFE-UHFFFAOYSA-N 1 0 112.136 -0.763 50 0 in-vitro ABAARO [NH3+]CCn1cnnc1 2598101 169201897 /nfs/dbraw/zinc/20/18/97/169201897.db2.gz ATCZRYPJBPXFIN-UHFFFAOYSA-N 1 0 112.136 -0.763 50 0 in-vitro ABAARO [NH3+]CCn1ccnc1 1563631 169201915 /nfs/dbraw/zinc/20/19/15/169201915.db2.gz YCIRHAGYEUJTFH-UHFFFAOYSA-N 1 0 111.148 -0.158 50 0 biogenic,in-vitro ABAARO [NH3+]CCn1ccn2nccc2c1=O 96517329 169202035 /nfs/dbraw/zinc/20/20/35/169202035.db2.gz JSZDVLCEFIUJLP-UHFFFAOYSA-N 1 0 178.195 -0.545 50 0 ABAARO [NH3+]CCn1cncn1 4992579 169202115 /nfs/dbraw/zinc/20/21/15/169202115.db2.gz IDWZESHNJMMWTR-UHFFFAOYSA-N 1 0 112.136 -0.763 50 0 in-vitro ABAARO [NH3+]CCn1cccnc1=O 22178450 169202157 /nfs/dbraw/zinc/20/21/57/169202157.db2.gz KGMGVOWCSQUUDN-UHFFFAOYSA-N 1 0 139.158 -0.798 50 0 ABAARO [NH3+]CCn1nc2ccccn2c1=O 19279787 169202189 /nfs/dbraw/zinc/20/21/89/169202189.db2.gz OLRMEUCJESNBHA-UHFFFAOYSA-N 1 0 178.195 -0.545 50 0 in-vitro ABAARO [NH3+]C[C@@H](O)C1CC1 34384225 169202558 /nfs/dbraw/zinc/20/25/58/169202558.db2.gz JCAJMHONCHYTCA-RXMQYKEDSA-N 1 0 101.149 -0.284 50 0 in-vitro ABAARO N[C@H](C[NH3+])C(F)(F)F 35035316 169202591 /nfs/dbraw/zinc/20/25/91/169202591.db2.gz QXIHYHUYKPDZLT-UWTATZPHSA-N 1 0 128.097 -0.165 50 0 ABAARO [NH3+]C[C@@H](O)C(F)F 53648388 169202598 /nfs/dbraw/zinc/20/25/98/169202598.db2.gz RHVLBJPNWATWIM-UWTATZPHSA-N 1 0 111.091 -0.429 50 0 in-vitro ABAARO NC[C@@H](CO)[NH+]1CCCC1 77260506 169203471 /nfs/dbraw/zinc/20/34/71/169203471.db2.gz VGVSKWBCZFLBPR-ZETCQYMHSA-N 1 0 144.218 -0.598 50 0 ABAARO NC[C@@H]([NH3+])C1CC1 36884014 169203823 /nfs/dbraw/zinc/20/38/23/169203823.db2.gz HFFYPAUHJWQGKG-RXMQYKEDSA-N 1 0 100.165 -0.318 50 0 in-vitro ABAARO [NH3+]C[C@@H](O)C(F)(F)F 36378398 169203851 /nfs/dbraw/zinc/20/38/51/169203851.db2.gz RISHBQWFBUTROQ-UWTATZPHSA-N 1 0 129.081 -0.132 50 0 in-vitro ABAARO [NH3+]C[C@@H](O)C1CCOCC1 52175699 169203955 /nfs/dbraw/zinc/20/39/55/169203955.db2.gz YSRQSWIJJLAZMI-SSDOTTSWSA-N 1 0 145.202 -0.267 50 0 in-vitro ABAARO [NH3+]C[C@@H](CO)C1CC1 84327116 169203975 /nfs/dbraw/zinc/20/39/75/169203975.db2.gz LQISVXGEEYZTPB-LURJTMIESA-N 1 0 115.176 -0.036 50 0 in-vitro ABAARO [NH3+]C[C@@H](O)CF 104566443 169204015 /nfs/dbraw/zinc/20/40/15/169204015.db2.gz YNYGCUBTRXYATN-VKHMYHEASA-N 1 0 93.101 -0.725 50 0 in-vitro ABAARO [NH3+]C[C@@H](O)Cn1ccccc1=O 22175377 169204414 /nfs/dbraw/zinc/20/44/14/169204414.db2.gz YLGSCHZQEPAQLV-SSDOTTSWSA-N 1 0 168.196 -0.832 50 0 ABAARO [NH3+]C[C@@H](O)[C@@H]1CCCO1 76572970 169204483 /nfs/dbraw/zinc/20/44/83/169204483.db2.gz QVUIHZHGZPZYKO-RITPCOANSA-N 1 0 131.175 -0.515 50 0 ABAARO [NH3+]C[C@@H](O)[C@H]1CCCO1 76572967 169204713 /nfs/dbraw/zinc/20/47/13/169204713.db2.gz QVUIHZHGZPZYKO-PHDIDXHHSA-N 1 0 131.175 -0.515 50 0 ABAARO [NH3+]C[C@@H](O)[C@H]1CCOC1 35278908 169204723 /nfs/dbraw/zinc/20/47/23/169204723.db2.gz LVKRONDZCBNFLX-NTSWFWBYSA-N 1 0 131.175 -0.658 50 0 in-vitro ABAARO [NH3+]C[C@@H](O)Cn1cccn1 22167051 169205003 /nfs/dbraw/zinc/20/50/03/169205003.db2.gz GTEXXCCAHDQARI-ZCFIWIBFSA-N 1 0 141.174 -0.797 50 0 ABAARO [NH3+]C[C@@H](O)Cn1ccnc1 22171972 169205037 /nfs/dbraw/zinc/20/50/37/169205037.db2.gz IPLIJMUJLJBZDZ-ZCFIWIBFSA-N 1 0 141.174 -0.797 50 0 ABAARO [NH3+]C[C@@H](O)c1c[nH]cn1 5116923 169205152 /nfs/dbraw/zinc/20/51/52/169205152.db2.gz BGQUJROFLRFZDN-RXMQYKEDSA-N 1 0 127.147 -0.598 50 0 ABAARO [NH3+]C[C@@H](O)[C@@H]1CCOC1 35278906 169205305 /nfs/dbraw/zinc/20/53/05/169205305.db2.gz LVKRONDZCBNFLX-PHDIDXHHSA-N 1 0 131.175 -0.658 50 0 in-vitro ABAARO [NH3+]C[C@@H](O)COCC1CC1 19870769 169205445 /nfs/dbraw/zinc/20/54/45/169205445.db2.gz CPNLELVAINVYEJ-SSDOTTSWSA-N 1 0 145.202 -0.267 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCC(=O)O1 13354050 169205996 /nfs/dbraw/zinc/20/59/96/169205996.db2.gz XJNSEWOBVXGVCK-BYPYZUCNSA-N 1 0 115.132 -0.349 50 0 ABAARO [NH3+]C[C@@H]1CCC(=O)NC1 82411210 169206046 /nfs/dbraw/zinc/20/60/46/169206046.db2.gz IASZWPMYNYDRFL-YFKPBYRVSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCCC(=O)N1 68575387 169206101 /nfs/dbraw/zinc/20/61/01/169206101.db2.gz KHOKAABYNKJTSO-YFKPBYRVSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCCCS1(=O)=O 82163201 169206143 /nfs/dbraw/zinc/20/61/43/169206143.db2.gz ZTDDSIFYXBBMCO-LURJTMIESA-N 1 0 163.242 -0.088 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CC2(CCN1)OCCO2 95644175 169206913 /nfs/dbraw/zinc/20/69/13/169206913.db2.gz GTAHWJFPMQSLMO-ZETCQYMHSA-N 1 0 172.228 -0.560 50 0 ABAARO [NH3+]C[C@@H]1CC(=O)N(C2CC2)C1 19089206 169207019 /nfs/dbraw/zinc/20/70/19/169207019.db2.gz MSTPQGZGGMDGMH-LURJTMIESA-N 1 0 154.213 -0.044 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCCCN1CCO 44557509 169207032 /nfs/dbraw/zinc/20/70/32/169207032.db2.gz VMKJCLXNVZNCPY-QMMMGPOBSA-N 1 0 158.245 -0.208 50 0 ABAARO [NH3+]C[C@@H]1CCC(=O)N1 13331596 169207115 /nfs/dbraw/zinc/20/71/15/169207115.db2.gz GFOAHABINHRDKL-BYPYZUCNSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO NC(=O)N1CCC[C@@H](C[NH3+])C1 39065129 169207401 /nfs/dbraw/zinc/20/74/01/169207401.db2.gz SBKQYEDAEHMIOI-LURJTMIESA-N 1 0 157.217 -0.264 50 0 in-vitro ABAARO NC[C@@H]1CCC[C@@H](CO)[NH2+]1 95829277 169207404 /nfs/dbraw/zinc/20/74/04/169207404.db2.gz RTYTZZYIWQDEMR-BQBZGAKWSA-N 1 0 144.218 -0.552 50 0 in-vitro ABAARO NC[C@@H]1CCC[C@H](CO)[NH2+]1 95829279 169207464 /nfs/dbraw/zinc/20/74/64/169207464.db2.gz RTYTZZYIWQDEMR-NKWVEPMBSA-N 1 0 144.218 -0.552 50 0 in-vitro ABAARO NC(=O)N1CC[C@@H](C[NH3+])C1 50246398 169207531 /nfs/dbraw/zinc/20/75/31/169207531.db2.gz ZKZFDOOBJYSKFU-YFKPBYRVSA-N 1 0 143.190 -0.654 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCCS(=O)(=O)C1 70184869 169207729 /nfs/dbraw/zinc/20/77/29/169207729.db2.gz RORZQTKEELOESX-LURJTMIESA-N 1 0 163.242 -0.230 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCCNC1=O 60274908 169207860 /nfs/dbraw/zinc/20/78/60/169207860.db2.gz RLZUSGLTXIXXAP-YFKPBYRVSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCCN1CCCO 69626336 169207920 /nfs/dbraw/zinc/20/79/20/169207920.db2.gz RAYGQIXIIBTRCF-QMMMGPOBSA-N 1 0 158.245 -0.208 50 0 ABAARO NC(=O)N[C@H]1CCC[C@H]1C[NH3+] 61884339 169207935 /nfs/dbraw/zinc/20/79/35/169207935.db2.gz DAUMQTMEJQYCCL-WDSKDSINSA-N 1 0 157.217 -0.218 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCNC(=O)C1 77031582 169208044 /nfs/dbraw/zinc/20/80/44/169208044.db2.gz BSSUPYKXVPAKLX-RXMQYKEDSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO NC[C@@H]1CCC[NH2+]1 39357503 169208050 /nfs/dbraw/zinc/20/80/50/169208050.db2.gz AUKXFNABVHIUAC-YFKPBYRVSA-N 1 0 100.165 -0.303 50 0 in-vivo ABAARO [NH3+]C[C@@H]1CCCS1(=O)=O 28531649 169208117 /nfs/dbraw/zinc/20/81/17/169208117.db2.gz KEVGTNCSNMGZGG-YFKPBYRVSA-N 1 0 149.215 -0.478 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCOC1=O 88189532 169208258 /nfs/dbraw/zinc/20/82/58/169208258.db2.gz KACIABQWTKOKIS-BYPYZUCNSA-N 1 0 115.132 -0.492 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCC[C@@]12NC(=O)NC2=O 71790874 169208372 /nfs/dbraw/zinc/20/83/72/169208372.db2.gz JHUGQAVXQZPQSX-YLWLKBPMSA-N 1 0 183.211 -0.677 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCO1 59709815 169208379 /nfs/dbraw/zinc/20/83/79/169208379.db2.gz QDEFNAHLCTUWAH-BYPYZUCNSA-N 1 0 87.122 -0.266 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCC[C@]12NC(=O)NC2=O 71790872 169208642 /nfs/dbraw/zinc/20/86/42/169208642.db2.gz JHUGQAVXQZPQSX-XNCJUZBTSA-N 1 0 183.211 -0.677 50 0 in-vitro ABAARO NC[C@@H]1CC[NH2+]1 38540398 169208696 /nfs/dbraw/zinc/20/86/96/169208696.db2.gz MRYNEEIGLSDRKH-BYPYZUCNSA-N 1 0 86.138 -0.693 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCOC1 12953727 169208719 /nfs/dbraw/zinc/20/87/19/169208719.db2.gz CINJIXGRSTYIHP-YFKPBYRVSA-N 1 0 101.149 -0.018 50 0 in-vitro ABAARO NC(=O)N[C@@H]1CCC[C@H]1C[NH3+] 61884336 169208928 /nfs/dbraw/zinc/20/89/28/169208928.db2.gz DAUMQTMEJQYCCL-NTSWFWBYSA-N 1 0 157.217 -0.218 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CSCCN1 34069365 169209262 /nfs/dbraw/zinc/20/92/62/169209262.db2.gz XQQOTDHTMBHKRA-RXMQYKEDSA-N 1 0 132.232 -0.350 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CN(C2CC2)C(=O)O1 19668846 169209380 /nfs/dbraw/zinc/20/93/80/169209380.db2.gz BORRTRURHQMHPC-ZCFIWIBFSA-N 1 0 156.185 -0.072 50 0 ABAARO [NH3+]C[C@@H]1COCCO1 874074 169209470 /nfs/dbraw/zinc/20/94/70/169209470.db2.gz PREOONMJIVUPMI-RXMQYKEDSA-N 1 0 117.148 -0.640 50 0 in-vitro ABAARO [NH3+]C[C@@H]1COC2(CCOCC2)O1 20264054 169209486 /nfs/dbraw/zinc/20/94/86/169209486.db2.gz MIMPOMSJCKJTOK-SSDOTTSWSA-N 1 0 173.212 -0.133 50 0 in-vitro ABAARO NC(=O)c1cnn2c1C[C@H](C[NH3+])CC2 225429821 169209487 /nfs/dbraw/zinc/20/94/87/169209487.db2.gz FOVWEAOIAPMQOX-ZCFIWIBFSA-N 1 0 194.238 -0.497 50 0 ABAARO [NH3+]C[C@@H]1COC(=O)C1 90396949 169209493 /nfs/dbraw/zinc/20/94/93/169209493.db2.gz JVURSDGVOVZEPI-SCSAIBSYSA-N 1 0 115.132 -0.492 50 0 ABAARO [NH3+]C[C@@H]1COCO1 34732441 169209503 /nfs/dbraw/zinc/20/95/03/169209503.db2.gz NJYBVFSXBDLXHH-SCSAIBSYSA-N 1 0 103.121 -0.682 50 0 ABAARO [NH3+]C[C@@H]1CCOCO1 78210777 169209587 /nfs/dbraw/zinc/20/95/87/169209587.db2.gz UEQMYKCUYXJRAZ-YFKPBYRVSA-N 1 0 117.148 -0.292 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCS(=O)(=O)C1 3866008 169209856 /nfs/dbraw/zinc/20/98/56/169209856.db2.gz YCTRDJGHVGMYAO-YFKPBYRVSA-N 1 0 149.215 -0.620 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CNC(=O)O1 38995456 169209895 /nfs/dbraw/zinc/20/98/95/169209895.db2.gz HUHZAMBLEKHDBP-GSVOUGTGSA-N 1 0 116.120 -0.947 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CCS1(=O)=O 96034658 169209965 /nfs/dbraw/zinc/20/99/65/169209965.db2.gz DJBKJFOIJLHGKE-BYPYZUCNSA-N 1 0 135.188 -0.868 50 0 ABAARO [NH3+]C[C@@H]1CN(C2CC2)CCO1 11885729 169210034 /nfs/dbraw/zinc/21/00/34/169210034.db2.gz QRQJMLLETLWOHM-MRVPVSSYSA-N 1 0 156.229 -0.192 50 0 in-vitro ABAARO [NH3+]C[C@@H]1C[NH2+][C@H](C(=O)[O-])C1 83324718 169210114 /nfs/dbraw/zinc/21/01/14/169210114.db2.gz XKVIHRYANZKLQC-UHNVWZDZSA-N 1 0 144.174 -0.992 50 0 ABAARO [NH3+]C[C@@H]1COC(=O)N1 83253475 169210186 /nfs/dbraw/zinc/21/01/86/169210186.db2.gz SEMURSKJWYPYKW-GSVOUGTGSA-N 1 0 116.120 -0.947 50 0 in-vitro ABAARO [NH3+]C[C@@H]1CNC(=O)C1 20418145 169210255 /nfs/dbraw/zinc/21/02/55/169210255.db2.gz TXFBWVRKVAEOPA-SCSAIBSYSA-N 1 0 114.148 -0.919 50 0 in-vitro ABAARO [NH3+]C[C@H]1C[C@@H](O)C1 100115998 169210828 /nfs/dbraw/zinc/21/08/28/169210828.db2.gz KOAINJWHBAJGSO-URHBZAFASA-N 1 0 101.149 -0.284 50 0 ABAARO NC[C@H](CO)[NH+]1CCCC1 77260507 169211204 /nfs/dbraw/zinc/21/12/04/169211204.db2.gz VGVSKWBCZFLBPR-SSDOTTSWSA-N 1 0 144.218 -0.598 50 0 ABAARO [NH3+]C[C@@]1(O)CCOC1 69606418 169211408 /nfs/dbraw/zinc/21/14/08/169211408.db2.gz JYTKAOGAECWBMI-YFKPBYRVSA-N 1 0 117.148 -0.904 50 0 in-vitro ABAARO N[C@@H](C[NH3+])C(F)(F)F 36477579 169211444 /nfs/dbraw/zinc/21/14/44/169211444.db2.gz QXIHYHUYKPDZLT-REOHCLBHSA-N 1 0 128.097 -0.165 50 0 ABAARO [NH3+]C[C@H](CO)C1CC1 84327117 169211652 /nfs/dbraw/zinc/21/16/52/169211652.db2.gz LQISVXGEEYZTPB-ZCFIWIBFSA-N 1 0 115.176 -0.036 50 0 in-vitro ABAARO NC[C@H]([NH3+])C1CC1 36884015 169211672 /nfs/dbraw/zinc/21/16/72/169211672.db2.gz HFFYPAUHJWQGKG-YFKPBYRVSA-N 1 0 100.165 -0.318 50 0 in-vitro ABAARO [NH3+]C[C@@]1(O)CCSC1 72266605 169212073 /nfs/dbraw/zinc/21/20/73/169212073.db2.gz XJHRHLLCUNIKIE-YFKPBYRVSA-N 1 0 133.216 -0.187 50 0 in-vitro ABAARO [NH3+]C[C@H](F)CO 33975111 169212093 /nfs/dbraw/zinc/21/20/93/169212093.db2.gz DTXCSCJRPZOOAQ-VKHMYHEASA-N 1 0 93.101 -0.725 50 0 ABAARO [NH3+]C[C@H](O)Cn1ccnc1 22171975 169212285 /nfs/dbraw/zinc/21/22/85/169212285.db2.gz IPLIJMUJLJBZDZ-LURJTMIESA-N 1 0 141.174 -0.797 50 0 ABAARO [NH3+]C[C@H](O)C1CCOCC1 52175701 169212333 /nfs/dbraw/zinc/21/23/33/169212333.db2.gz YSRQSWIJJLAZMI-ZETCQYMHSA-N 1 0 145.202 -0.267 50 0 in-vitro ABAARO [NH3+]C[C@H](O)C(F)F 53648387 169212518 /nfs/dbraw/zinc/21/25/18/169212518.db2.gz RHVLBJPNWATWIM-REOHCLBHSA-N 1 0 111.091 -0.429 50 0 in-vitro ABAARO [NH3+]C[C@H](O)C(=O)NCc1ccncc1 83342239 169212725 /nfs/dbraw/zinc/21/27/25/169212725.db2.gz FSOOZJIQQVWHBX-QMMMGPOBSA-N 1 0 195.222 -0.983 50 0 ABAARO [NH3+]C[C@H](O)COCC1CC1 19870770 169212815 /nfs/dbraw/zinc/21/28/15/169212815.db2.gz CPNLELVAINVYEJ-ZETCQYMHSA-N 1 0 145.202 -0.267 50 0 in-vitro ABAARO [NH3+]C[C@H](O)CF 104566441 169212851 /nfs/dbraw/zinc/21/28/51/169212851.db2.gz YNYGCUBTRXYATN-GSVOUGTGSA-N 1 0 93.101 -0.725 50 0 in-vitro ABAARO [NH3+]C[C@H](O)C1CC1 34384226 169213077 /nfs/dbraw/zinc/21/30/77/169213077.db2.gz JCAJMHONCHYTCA-YFKPBYRVSA-N 1 0 101.149 -0.284 50 0 in-vitro ABAARO [NH3+]C[C@H](O)Cn1ccccc1=O 22175379 169213164 /nfs/dbraw/zinc/21/31/64/169213164.db2.gz YLGSCHZQEPAQLV-ZETCQYMHSA-N 1 0 168.196 -0.832 50 0 ABAARO [NH3+]C[C@H](O)C(F)(F)F 3883382 169213280 /nfs/dbraw/zinc/21/32/80/169213280.db2.gz RISHBQWFBUTROQ-REOHCLBHSA-N 1 0 129.081 -0.132 50 0 in-vitro ABAARO [NH3+]C[C@H](O)Cn1cccn1 22167054 169213310 /nfs/dbraw/zinc/21/33/10/169213310.db2.gz GTEXXCCAHDQARI-LURJTMIESA-N 1 0 141.174 -0.797 50 0 ABAARO [NH3+]C[C@H](O)[C@H]1CCOC1 35278913 169213571 /nfs/dbraw/zinc/21/35/71/169213571.db2.gz LVKRONDZCBNFLX-WDSKDSINSA-N 1 0 131.175 -0.658 50 0 in-vitro ABAARO [NH3+]C[C@H](O)[C@@H]1CCOC1 35278910 169214079 /nfs/dbraw/zinc/21/40/79/169214079.db2.gz LVKRONDZCBNFLX-RITPCOANSA-N 1 0 131.175 -0.658 50 0 in-vitro ABAARO [NH3+]C[C@H](O)[C@@H]1CCCO1 76572981 169214099 /nfs/dbraw/zinc/21/40/99/169214099.db2.gz QVUIHZHGZPZYKO-WDSKDSINSA-N 1 0 131.175 -0.515 50 0 ABAARO [NH3+]C[C@H](O)[C@H]1CCCO1 76572976 169214300 /nfs/dbraw/zinc/21/43/00/169214300.db2.gz QVUIHZHGZPZYKO-NTSWFWBYSA-N 1 0 131.175 -0.515 50 0 ABAARO [NH3+]C[C@H](O)c1c[nH]cn1 5116927 169214470 /nfs/dbraw/zinc/21/44/70/169214470.db2.gz BGQUJROFLRFZDN-YFKPBYRVSA-N 1 0 127.147 -0.598 50 0 ABAARO [NH3+]C[C@H]1CCCC(=O)N1 68575384 169214607 /nfs/dbraw/zinc/21/46/07/169214607.db2.gz KHOKAABYNKJTSO-RXMQYKEDSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCCN1CCCO 69626333 169214683 /nfs/dbraw/zinc/21/46/83/169214683.db2.gz RAYGQIXIIBTRCF-MRVPVSSYSA-N 1 0 158.245 -0.208 50 0 ABAARO [NH3+]C[C@H]1CCCCN1CCO 44557512 169214691 /nfs/dbraw/zinc/21/46/91/169214691.db2.gz VMKJCLXNVZNCPY-MRVPVSSYSA-N 1 0 158.245 -0.208 50 0 ABAARO [NH3+]C[C@H]1CC(=O)NC1=O 20080858 169215068 /nfs/dbraw/zinc/21/50/68/169215068.db2.gz GLEJFOKLZHFGPI-GSVOUGTGSA-N 1 0 128.131 -0.552 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCC(=O)O1 13354054 169215162 /nfs/dbraw/zinc/21/51/62/169215162.db2.gz XJNSEWOBVXGVCK-SCSAIBSYSA-N 1 0 115.132 -0.349 50 0 ABAARO [NH3+]C[C@H]1CCCCS1(=O)=O 82163203 169215185 /nfs/dbraw/zinc/21/51/85/169215185.db2.gz ZTDDSIFYXBBMCO-ZCFIWIBFSA-N 1 0 163.242 -0.088 50 0 in-vitro ABAARO NC[C@H]1CCC[NH2+]1 38531907 169215225 /nfs/dbraw/zinc/21/52/25/169215225.db2.gz AUKXFNABVHIUAC-RXMQYKEDSA-N 1 0 100.165 -0.303 50 0 in-vitro ABAARO [NH3+]C[C@H]1CC(=O)N(C2CC2)C1 19089203 169215251 /nfs/dbraw/zinc/21/52/51/169215251.db2.gz MSTPQGZGGMDGMH-ZCFIWIBFSA-N 1 0 154.213 -0.044 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCC(=O)N1 13331597 169215348 /nfs/dbraw/zinc/21/53/48/169215348.db2.gz GFOAHABINHRDKL-SCSAIBSYSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO [NH3+]C[C@H]1CC2(CCN1)OCCO2 95644176 169215439 /nfs/dbraw/zinc/21/54/39/169215439.db2.gz GTAHWJFPMQSLMO-SSDOTTSWSA-N 1 0 172.228 -0.560 50 0 ABAARO [NH3+]C[C@H]1CCC(=O)NC1 82411211 169215472 /nfs/dbraw/zinc/21/54/72/169215472.db2.gz IASZWPMYNYDRFL-RXMQYKEDSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO NC(=O)N1CCC[C@H](C[NH3+])C1 39065128 169215531 /nfs/dbraw/zinc/21/55/31/169215531.db2.gz SBKQYEDAEHMIOI-ZCFIWIBFSA-N 1 0 157.217 -0.264 50 0 in-vitro ABAARO NC[C@H]1CCC[C@@H](CO)[NH2+]1 95829275 169215680 /nfs/dbraw/zinc/21/56/80/169215680.db2.gz RTYTZZYIWQDEMR-RQJHMYQMSA-N 1 0 144.218 -0.552 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCO1 59709816 169215688 /nfs/dbraw/zinc/21/56/88/169215688.db2.gz QDEFNAHLCTUWAH-SCSAIBSYSA-N 1 0 87.122 -0.266 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCCNC1=O 60274904 169215738 /nfs/dbraw/zinc/21/57/38/169215738.db2.gz RLZUSGLTXIXXAP-RXMQYKEDSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCS(=O)(=O)C1 3866009 169215780 /nfs/dbraw/zinc/21/57/80/169215780.db2.gz YCTRDJGHVGMYAO-RXMQYKEDSA-N 1 0 149.215 -0.620 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCCS(=O)(=O)C1 70184868 169215884 /nfs/dbraw/zinc/21/58/84/169215884.db2.gz RORZQTKEELOESX-ZCFIWIBFSA-N 1 0 163.242 -0.230 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCC[C@]12NC(=O)NC2=O 71790871 169215931 /nfs/dbraw/zinc/21/59/31/169215931.db2.gz JHUGQAVXQZPQSX-XRGYYRRGSA-N 1 0 183.211 -0.677 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCC[C@@]12NC(=O)NC2=O 71790873 169215979 /nfs/dbraw/zinc/21/59/79/169215979.db2.gz JHUGQAVXQZPQSX-SVGQVSJJSA-N 1 0 183.211 -0.677 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCOC1=O 88189533 169215984 /nfs/dbraw/zinc/21/59/84/169215984.db2.gz KACIABQWTKOKIS-SCSAIBSYSA-N 1 0 115.132 -0.492 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCOC1 12953733 169216027 /nfs/dbraw/zinc/21/60/27/169216027.db2.gz CINJIXGRSTYIHP-RXMQYKEDSA-N 1 0 101.149 -0.018 50 0 in-vitro ABAARO NC(=O)N[C@H]1CCC[C@@H]1C[NH3+] 61884338 169216134 /nfs/dbraw/zinc/21/61/34/169216134.db2.gz DAUMQTMEJQYCCL-RITPCOANSA-N 1 0 157.217 -0.218 50 0 in-vitro ABAARO NC(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 61884335 169216361 /nfs/dbraw/zinc/21/63/61/169216361.db2.gz DAUMQTMEJQYCCL-PHDIDXHHSA-N 1 0 157.217 -0.218 50 0 in-vitro ABAARO NC(=O)N1CC[C@H](C[NH3+])C1 50246399 169216445 /nfs/dbraw/zinc/21/64/45/169216445.db2.gz ZKZFDOOBJYSKFU-RXMQYKEDSA-N 1 0 143.190 -0.654 50 0 in-vitro ABAARO [NH3+]C[C@H]1CCS1(=O)=O 96034659 169216446 /nfs/dbraw/zinc/21/64/46/169216446.db2.gz DJBKJFOIJLHGKE-SCSAIBSYSA-N 1 0 135.188 -0.868 50 0 ABAARO [NH3+]Cc1c[nH]c(=O)[nH]1 82631300 169218594 /nfs/dbraw/zinc/21/85/94/169218594.db2.gz DTNBMPQTOPIUQI-UHFFFAOYSA-N 1 0 113.120 -0.838 50 0 ABAARO [NH3+]Cc1c[nH]cn1 13740240 169218646 /nfs/dbraw/zinc/21/86/46/169218646.db2.gz MPCYZPCWSYUWMJ-UHFFFAOYSA-N 1 0 97.121 -0.132 50 0 in-vitro ABAARO Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1 3869370 169219194 /nfs/dbraw/zinc/21/91/94/169219194.db2.gz MEYMBLGOKYDGLZ-UHFFFAOYSA-N 1 0 179.183 -0.708 50 0 endogenous,in-man ABAARO [NH3+]Cc1cc(=O)[nH]cn1 19093397 169219582 /nfs/dbraw/zinc/21/95/82/169219582.db2.gz VYOICLJSGPUPPE-UHFFFAOYSA-N 1 0 125.131 -0.771 50 0 in-vitro ABAARO [NH3+]Cc1cc(=O)cc[nH]1 20440681 169219609 /nfs/dbraw/zinc/21/96/09/169219609.db2.gz PRBLWZFEBHLVAM-UHFFFAOYSA-N 1 0 124.143 -0.166 50 0 ABAARO NC(=O)c1cc(N)cc(C[NH3+])c1 82632746 169219915 /nfs/dbraw/zinc/21/99/15/169219915.db2.gz QDRRGYKDXABRGR-UHFFFAOYSA-N 1 0 165.196 -0.174 50 0 ABAARO Nc1cc(C[NH3+])ncn1 72267026 169220027 /nfs/dbraw/zinc/22/00/27/169220027.db2.gz HPZBMZFZIAACAU-UHFFFAOYSA-N 1 0 124.147 -0.483 50 0 in-vitro ABAARO [NH3+]Cc1cc(=O)[nH][nH]1 22610545 169220567 /nfs/dbraw/zinc/22/05/67/169220567.db2.gz MKSFCAQPDWJPND-UHFFFAOYSA-N 1 0 113.120 -0.426 50 0 ABAARO [NH3+]Cc1cc2n(n1)CCO2 18482290 169221966 /nfs/dbraw/zinc/22/19/66/169221966.db2.gz UFTFTRFTKYFLFS-UHFFFAOYSA-N 1 0 139.158 -0.266 50 0 ABAARO NC(=O)c1ccc(C[NH3+])cn1 39064707 169222083 /nfs/dbraw/zinc/22/20/83/169222083.db2.gz BQWIQQOYKOABHX-UHFFFAOYSA-N 1 0 151.169 -0.361 50 0 in-vitro ABAARO [NH3+]Cc1ccc(=O)[nH]c1 12648142 169222114 /nfs/dbraw/zinc/22/21/14/169222114.db2.gz CSVYITCBZGOVBG-UHFFFAOYSA-N 1 0 124.143 -0.166 50 0 in-vitro ABAARO [NH3+]Cc1ccc(=O)[nH]n1 82447389 169222230 /nfs/dbraw/zinc/22/22/30/169222230.db2.gz OHZLIGMQLGJAHL-UHFFFAOYSA-N 1 0 125.131 -0.771 50 0 ABAARO [NH3+]Cc1cc[nH]c(=O)c1 20443026 169222314 /nfs/dbraw/zinc/22/23/14/169222314.db2.gz ZYOSFZHXYZSRMA-UHFFFAOYSA-N 1 0 124.143 -0.166 50 0 in-vitro ABAARO [NH3+]Cc1cc[nH]n1 4244020 169222432 /nfs/dbraw/zinc/22/24/32/169222432.db2.gz IYSPNYLFKSTATA-UHFFFAOYSA-N 1 0 97.121 -0.132 50 0 in-vitro ABAARO NC(=O)c1ccc(C[NH3+])o1 22201744 169222796 /nfs/dbraw/zinc/22/27/96/169222796.db2.gz JTTFWLPDBVLKEB-UHFFFAOYSA-N 1 0 140.142 -0.163 50 0 in-vitro ABAARO NS(=O)(=O)c1ccc(C[NH3+])s1 4205089 169223415 /nfs/dbraw/zinc/22/34/15/169223415.db2.gz BAFJJOAPLFRFQZ-UHFFFAOYSA-N 1 0 192.265 -0.146 50 0 in-vitro ABAARO NS(=O)(=O)c1ccc(C[NH3+])cc1 1644 169223700 /nfs/dbraw/zinc/22/37/00/169223700.db2.gz TYMRLRRVMHJFTF-UHFFFAOYSA-N 1 0 186.236 -0.207 50 0 fda ABAARO [NH3+]Cc1cccc(=O)[nH]1 34090338 169224049 /nfs/dbraw/zinc/22/40/49/169224049.db2.gz YRZOMHCWFJAZDX-UHFFFAOYSA-N 1 0 124.143 -0.166 50 0 in-vitro ABAARO NS(=O)(=O)c1cccc(C[NH3+])c1 20283094 169224080 /nfs/dbraw/zinc/22/40/80/169224080.db2.gz HNENXADRSCEPIJ-UHFFFAOYSA-N 1 0 186.236 -0.207 50 0 in-vitro ABAARO NS(=O)(=O)c1ccccc1C[NH3+] 19259481 169224508 /nfs/dbraw/zinc/22/45/08/169224508.db2.gz NDRZWXBIKCFBSU-UHFFFAOYSA-N 1 0 186.236 -0.207 50 0 in-vitro ABAARO NC(=O)c1cccc(C[NH3+])n1 39064725 169224732 /nfs/dbraw/zinc/22/47/32/169224732.db2.gz WGZUCRJSVUCYAN-UHFFFAOYSA-N 1 0 151.169 -0.361 50 0 ABAARO [NH3+]Cc1ccc[n+]([O-])c1 1688670 169224766 /nfs/dbraw/zinc/22/47/66/169224766.db2.gz OBULFLYPLSCKRW-UHFFFAOYSA-N 1 0 124.143 -0.221 50 0 in-vitro ABAARO [NH3+]Cc1cn[nH]c1 12351305 169225321 /nfs/dbraw/zinc/22/53/21/169225321.db2.gz LIDZELUIEIAIDJ-UHFFFAOYSA-N 1 0 97.121 -0.132 50 0 in-vitro ABAARO [NH3+]Cc1c[nH]nn1 26506827 169225392 /nfs/dbraw/zinc/22/53/92/169225392.db2.gz HKFJQCFGHPMXLQ-UHFFFAOYSA-N 1 0 98.109 -0.737 50 0 in-vitro ABAARO [NH3+]Cc1cccnn1 2548441 169225611 /nfs/dbraw/zinc/22/56/11/169225611.db2.gz BCPGZEVUJXKIHK-UHFFFAOYSA-N 1 0 109.132 -0.065 50 0 in-vitro ABAARO Nc1nccc(C[NH3+])n1 12505528 169225641 /nfs/dbraw/zinc/22/56/41/169225641.db2.gz OXERKHYPNYNVSY-UHFFFAOYSA-N 1 0 124.147 -0.483 50 0 ABAARO NC(=O)c1cc(C[NH3+])ccn1 97053834 169225654 /nfs/dbraw/zinc/22/56/54/169225654.db2.gz GNPDQMGAQIEAFS-UHFFFAOYSA-N 1 0 151.169 -0.361 50 0 ABAARO [NH3+]Cc1cn(C2CC2)c(=O)[nH]c1=O 44249667 169225846 /nfs/dbraw/zinc/22/58/46/169225846.db2.gz AKZUACUBZLGGFH-UHFFFAOYSA-N 1 0 181.195 -0.670 50 0 ABAARO [NH3+]Cc1ccnc(=O)[nH]1 72206916 169225873 /nfs/dbraw/zinc/22/58/73/169225873.db2.gz LHUNKWMKLOKKAO-UHFFFAOYSA-N 1 0 125.131 -0.359 50 0 ABAARO [NH3+]Cc1ccncn1 15635700 169225973 /nfs/dbraw/zinc/22/59/73/169225973.db2.gz AUHXBTKGPUVFCB-UHFFFAOYSA-N 1 0 109.132 -0.065 50 0 in-vitro ABAARO [NH3+]Cc1ccn[nH]c1=O 82707742 169226071 /nfs/dbraw/zinc/22/60/71/169226071.db2.gz BQAXKQNNNXIZQG-UHFFFAOYSA-N 1 0 125.131 -0.771 50 0 ABAARO [NH3+]Cc1cn(C[C@@H]2CCOC2)nn1 50224462 169226240 /nfs/dbraw/zinc/22/62/40/169226240.db2.gz CPIQIXLRVDAQDT-ZETCQYMHSA-N 1 0 182.227 -0.227 50 0 ABAARO [NH3+]Cc1cn(C[C@H]2CCOC2)nn1 50224463 169226308 /nfs/dbraw/zinc/22/63/08/169226308.db2.gz CPIQIXLRVDAQDT-SSDOTTSWSA-N 1 0 182.227 -0.227 50 0 ABAARO [NH3+]Cc1cn2c(n1)COCC2 82407333 169226353 /nfs/dbraw/zinc/22/63/53/169226353.db2.gz UGXGZKPXUHOBQZ-UHFFFAOYSA-N 1 0 153.185 -0.128 50 0 ABAARO [NH3+]Cc1ccnnc1 20417407 169226369 /nfs/dbraw/zinc/22/63/69/169226369.db2.gz SEQBQXBBDMPPPX-UHFFFAOYSA-N 1 0 109.132 -0.065 50 0 ABAARO Nc1ncncc1C[NH3+] 2559587 169226625 /nfs/dbraw/zinc/22/66/25/169226625.db2.gz MKYITYRIURYLEQ-UHFFFAOYSA-N 1 0 124.147 -0.483 50 0 in-vitro ABAARO [NH3+]Cc1cnn(CCO)c1 19513674 169227046 /nfs/dbraw/zinc/22/70/46/169227046.db2.gz OZGHNDLEHPCVJQ-UHFFFAOYSA-N 1 0 141.174 -0.666 50 0 in-vitro ABAARO [NH3+]Cc1cnccn1 1686590 169227049 /nfs/dbraw/zinc/22/70/49/169227049.db2.gz HQIBSDCOMQYSPF-UHFFFAOYSA-N 1 0 109.132 -0.065 50 0 in-vitro ABAARO NC(=O)c1cncc(C[NH3+])c1 39064693 169227269 /nfs/dbraw/zinc/22/72/69/169227269.db2.gz VNSNZGFTBTXVGD-UHFFFAOYSA-N 1 0 151.169 -0.361 50 0 in-vitro ABAARO [NH3+]Cc1cnc2n1CCOC2 24539421 169227366 /nfs/dbraw/zinc/22/73/66/169227366.db2.gz LBKUYWUQXZOQRV-UHFFFAOYSA-N 1 0 153.185 -0.128 50 0 ABAARO [NH3+]Cc1cncnc1 6667028 169227670 /nfs/dbraw/zinc/22/76/70/169227670.db2.gz USRYWZFLGFQQEB-UHFFFAOYSA-N 1 0 109.132 -0.065 50 0 in-vitro ABAARO Nc1ncc(C[NH3+])cn1 35322958 169227722 /nfs/dbraw/zinc/22/77/22/169227722.db2.gz HMWDLVRYRPUQOL-UHFFFAOYSA-N 1 0 124.147 -0.483 50 0 in-vitro ABAARO [NH3+]Cc1cnon1 20417403 169227801 /nfs/dbraw/zinc/22/78/01/169227801.db2.gz LUWIDHFKMPHZFF-UHFFFAOYSA-N 1 0 99.093 -0.472 50 0 ABAARO [NH3+]Cc1csnn1 36901782 169228090 /nfs/dbraw/zinc/22/80/90/169228090.db2.gz CJIAPFQLVZPUQJ-UHFFFAOYSA-N 1 0 115.161 -0.003 50 0 in-vitro ABAARO [NH3+]Cc1nc2c(c(=O)[nH]1)COCC2 97758211 169228634 /nfs/dbraw/zinc/22/86/34/169228634.db2.gz OSCXEGLRKLOKBZ-UHFFFAOYSA-N 1 0 181.195 -0.699 50 0 ABAARO [NH3+]Cc1n[nH]c(=O)n1C1CC1 148556753 169228942 /nfs/dbraw/zinc/22/89/42/169228942.db2.gz ZPJGIEZTWFCEJF-UHFFFAOYSA-N 1 0 154.173 -0.635 50 0 ABAARO [NH3+]Cc1nccc(=O)[nH]1 71024795 169229903 /nfs/dbraw/zinc/22/99/03/169229903.db2.gz VXYALPOBJGYTEE-UHFFFAOYSA-N 1 0 125.131 -0.771 50 0 ABAARO [NH3+]Cc1csc(=O)[nH]1 62498318 169229911 /nfs/dbraw/zinc/22/99/11/169229911.db2.gz AFXBVTQXERCEGW-UHFFFAOYSA-N 1 0 130.172 -0.105 50 0 in-vitro ABAARO [NH3+]Cc1nnc[nH]1 6585088 169230201 /nfs/dbraw/zinc/23/02/01/169230201.db2.gz LEPSDPCROOMBQG-UHFFFAOYSA-N 1 0 98.109 -0.737 50 0 in-vitro ABAARO [NH3+]Cc1ncccn1 2529093 169230272 /nfs/dbraw/zinc/23/02/72/169230272.db2.gz ROSKZJGILXBSFM-UHFFFAOYSA-N 1 0 109.132 -0.065 50 0 in-vitro ABAARO Nc1ccnc(C[NH3+])n1 40543260 169230843 /nfs/dbraw/zinc/23/08/43/169230843.db2.gz SZMHCFYVAHHONY-UHFFFAOYSA-N 1 0 124.147 -0.483 50 0 in-vitro ABAARO [NH3+]Cc1ncc[nH]1 1235120 169230905 /nfs/dbraw/zinc/23/09/05/169230905.db2.gz CRZDNISJUXVSKX-UHFFFAOYSA-N 1 0 97.121 -0.132 50 0 in-vitro ABAARO Nn1c(C[NH3+])nc2ccccc2c1=O 8731869 169230978 /nfs/dbraw/zinc/23/09/78/169230978.db2.gz LGBORKCXMCTJKZ-UHFFFAOYSA-N 1 0 190.206 -0.431 50 0 ABAARO Nc1nccnc1C[NH3+] 54378165 169231869 /nfs/dbraw/zinc/23/18/69/169231869.db2.gz BNTKVWYAIIGBDI-UHFFFAOYSA-N 1 0 124.147 -0.483 50 0 ABAARO [NH3+]Cc1nc(-c2cnccn2)n[nH]1 61843847 169231972 /nfs/dbraw/zinc/23/19/72/169231972.db2.gz BEUATCVZCHWXGR-UHFFFAOYSA-N 1 0 176.183 -0.280 50 0 ABAARO [NH3+]Cc1nnnn1CC1CC1 54745270 169232173 /nfs/dbraw/zinc/23/21/73/169232173.db2.gz XIXVGFKSQKVUCU-UHFFFAOYSA-N 1 0 153.189 -0.458 50 0 in-vitro ABAARO [NH3+]Cc1nnc2n1CCOC2 24539722 169232189 /nfs/dbraw/zinc/23/21/89/169232189.db2.gz MHOICHGGHLYUIK-UHFFFAOYSA-N 1 0 154.173 -0.733 50 0 in-vitro ABAARO [NH3+]Cc1nnc2n1CCC2 9256639 169232468 /nfs/dbraw/zinc/23/24/68/169232468.db2.gz URJJLLGHIBAONS-UHFFFAOYSA-N 1 0 138.174 -0.317 50 0 in-vitro ABAARO Nc1nnc(C[NH3+])s1 20206024 169232738 /nfs/dbraw/zinc/23/27/38/169232738.db2.gz LUHHQBMRYRVCNL-UHFFFAOYSA-N 1 0 130.176 -0.421 50 0 in-vitro ABAARO [NH3+]Cc1nnnn1C1CC1 54745731 169232742 /nfs/dbraw/zinc/23/27/42/169232742.db2.gz MCNWRJBCZNVPIL-UHFFFAOYSA-N 1 0 139.162 -0.533 50 0 in-vitro ABAARO [NH3+]Cc1nnnn1C1CCC1 54746675 169233085 /nfs/dbraw/zinc/23/30/85/169233085.db2.gz MLLSWCXULOUGPX-UHFFFAOYSA-N 1 0 153.189 -0.143 50 0 ABAARO [NH3+]Cc1nnc2cccnn12 24551011 169233305 /nfs/dbraw/zinc/23/33/05/169233305.db2.gz FJAANHMNFVSWQD-UHFFFAOYSA-N 1 0 149.157 -0.417 50 0 in-vitro ABAARO NNC1=[NH+]CCS1 4089824 169236644 /nfs/dbraw/zinc/23/66/44/169236644.db2.gz ODJMVCUWUNEOTJ-UHFFFAOYSA-N 1 0 117.177 -0.448 50 0 ABAARO NNC1CC[NH2+]CC1 19168381 169237031 /nfs/dbraw/zinc/23/70/31/169237031.db2.gz WCCDMVZNXNVVQM-UHFFFAOYSA-N 1 0 115.180 -0.798 50 0 in-vitro ABAARO NNCC[NH+]1CCCCC1 19171907 169237092 /nfs/dbraw/zinc/23/70/92/169237092.db2.gz NGBWMHAGQMAIMH-UHFFFAOYSA-N 1 0 143.234 -0.064 50 0 in-vitro ABAARO NNCCC[NH+]1CCOCC1 19172739 169237116 /nfs/dbraw/zinc/23/71/16/169237116.db2.gz RPKHDUBCKJZLAA-UHFFFAOYSA-N 1 0 159.233 -0.828 50 0 in-vitro ABAARO NNc1ccc(C(N)=O)c[nH+]1 35975596 169237280 /nfs/dbraw/zinc/23/72/80/169237280.db2.gz XHNXJRVXHHTIKS-UHFFFAOYSA-N 1 0 152.157 -0.534 50 0 in-vitro ABAARO NN[C@@H]1CCC[NH2+]C1 95616416 169237656 /nfs/dbraw/zinc/23/76/56/169237656.db2.gz VSUWIXLHMVKRQC-RXMQYKEDSA-N 1 0 115.180 -0.798 50 0 in-vitro ABAARO NNc1cc(Cl)nc(N)[nH+]1 17289248 169237678 /nfs/dbraw/zinc/23/76/78/169237678.db2.gz PPECMSQKAVWRSP-UHFFFAOYSA-N 1 0 159.580 -0.002 50 0 ABAARO NNc1ccc(-n2cccn2)n[nH+]1 27704609 169237992 /nfs/dbraw/zinc/23/79/92/169237992.db2.gz GJNSELBGDLLJPP-UHFFFAOYSA-N 1 0 176.183 -0.052 50 0 in-vitro ABAARO NN[C@H]1CCC[NH2+]C1 95616415 169238014 /nfs/dbraw/zinc/23/80/14/169238014.db2.gz VSUWIXLHMVKRQC-YFKPBYRVSA-N 1 0 115.180 -0.798 50 0 in-vitro ABAARO NNc1cc(C(N)=O)cc[nH+]1 51121957 169238089 /nfs/dbraw/zinc/23/80/89/169238089.db2.gz WCDJEOVBMJELNK-UHFFFAOYSA-N 1 0 152.157 -0.534 50 0 ABAARO NNc1[nH]cc[nH+]1 8628559 169238161 /nfs/dbraw/zinc/23/81/61/169238161.db2.gz KRCJXGOZWLRNBO-UHFFFAOYSA-N 1 0 98.109 -0.305 50 0 in-vitro ABAARO NNc1nc(N)c(F)c[nH+]1 9189735 169238286 /nfs/dbraw/zinc/23/82/86/169238286.db2.gz CMEFKTADURQXGN-UHFFFAOYSA-N 1 0 143.125 -0.517 50 0 ABAARO NNc1[nH+]nc(Cl)cc1N 17325862 169239506 /nfs/dbraw/zinc/23/95/06/169239506.db2.gz ZKDLFTXWBSJIKO-UHFFFAOYSA-N 1 0 159.580 -0.002 50 0 in-vitro ABAARO NNc1[nH+]cnc2nc[nH]c12 2383126 169239749 /nfs/dbraw/zinc/23/97/49/169239749.db2.gz IUEISQYNCXVHTJ-UHFFFAOYSA-N 1 0 150.145 -0.362 50 0 biogenic,in-vitro ABAARO NNc1[nH+]cccc1N 39212696 169240030 /nfs/dbraw/zinc/24/00/30/169240030.db2.gz SJHCAZDWIWURPJ-UHFFFAOYSA-N 1 0 124.147 -0.051 50 0 in-vitro ABAARO NS(=O)(=O)C[C@H]1CCCC[NH2+]1 49630587 169240422 /nfs/dbraw/zinc/24/04/22/169240422.db2.gz AZBJBRUOCKUSCM-ZCFIWIBFSA-N 1 0 178.257 -0.583 50 0 in-vitro ABAARO NS(=O)(=O)[C@H]1CCC[NH2+]C1 19489143 169240434 /nfs/dbraw/zinc/24/04/34/169240434.db2.gz RYMQXPUHFWFSSQ-YFKPBYRVSA-N 1 0 164.230 -0.973 50 0 in-vitro ABAARO NS(=O)(=O)C[C@H]1CCC[NH2+]C1 40449857 169240447 /nfs/dbraw/zinc/24/04/47/169240447.db2.gz MVSCEWQFNYYHBS-LURJTMIESA-N 1 0 178.257 -0.726 50 0 in-vitro ABAARO NS(=O)(=O)C[C@@H]1CCC[NH2+]C1 40449859 169240517 /nfs/dbraw/zinc/24/05/17/169240517.db2.gz MVSCEWQFNYYHBS-ZCFIWIBFSA-N 1 0 178.257 -0.726 50 0 in-vitro ABAARO NS(=O)(=O)CC1CC[NH2+]CC1 40449810 169240537 /nfs/dbraw/zinc/24/05/37/169240537.db2.gz VJOBHUVDQKFYQC-UHFFFAOYSA-N 1 0 178.257 -0.726 50 0 in-vitro ABAARO NS(=O)(=O)C[C@@H]1CCCC[NH2+]1 49630586 169240544 /nfs/dbraw/zinc/24/05/44/169240544.db2.gz AZBJBRUOCKUSCM-LURJTMIESA-N 1 0 178.257 -0.583 50 0 in-vitro ABAARO NS(=O)(=O)C[C@H]1CCC[NH2+]1 49632215 169240578 /nfs/dbraw/zinc/24/05/78/169240578.db2.gz RSPRMRVYZCSKLD-RXMQYKEDSA-N 1 0 164.230 -0.973 50 0 in-vitro ABAARO NS(=O)(=O)C[C@@H]1CCC[NH2+]1 49632216 169240609 /nfs/dbraw/zinc/24/06/09/169240609.db2.gz RSPRMRVYZCSKLD-YFKPBYRVSA-N 1 0 164.230 -0.973 50 0 in-vitro ABAARO NS(=O)(=O)CCC1CC[NH2+]CC1 37663631 169240622 /nfs/dbraw/zinc/24/06/22/169240622.db2.gz MNNOZFKPSVGTEI-UHFFFAOYSA-N 1 0 192.284 -0.335 50 0 in-vitro ABAARO NS(=O)(=O)[C@@H]1CCC[NH2+]C1 19489142 169240830 /nfs/dbraw/zinc/24/08/30/169240830.db2.gz RYMQXPUHFWFSSQ-RXMQYKEDSA-N 1 0 164.230 -0.973 50 0 in-vitro ABAARO NO[C@H]1CCC[NH2+]C1 81172721 169240965 /nfs/dbraw/zinc/24/09/65/169240965.db2.gz YRSXSSQUWLJVDE-YFKPBYRVSA-N 1 0 116.164 -0.371 50 0 ABAARO NS(=O)(=O)CC[C@@H]1CCCC[NH2+]1 37662002 169241007 /nfs/dbraw/zinc/24/10/07/169241007.db2.gz HDRHXUUEMKRRRB-ZETCQYMHSA-N 1 0 192.284 -0.193 50 0 ABAARO NS(=O)(=O)C1CC[NH2+]CC1 40449812 169241060 /nfs/dbraw/zinc/24/10/60/169241060.db2.gz SMXMELMJCICPJG-UHFFFAOYSA-N 1 0 164.230 -0.973 50 0 in-vitro ABAARO NS(=O)(=O)CC[C@H]1CCCC[NH2+]1 37662003 169241150 /nfs/dbraw/zinc/24/11/50/169241150.db2.gz HDRHXUUEMKRRRB-SSDOTTSWSA-N 1 0 192.284 -0.193 50 0 ABAARO [NH3+][C@@H](C(=O)[O-])[C@H]1CC[NH2+]C1 66055338 169241461 /nfs/dbraw/zinc/24/14/61/169241461.db2.gz AFCSEXJCAXIMJK-CRCLSJGQSA-N 1 0 144.174 -0.992 50 0 in-vitro ABAARO [NH3+][C@@H](C(=O)[O-])[C@@H]1CC[NH2+]C1 26896522 169242439 /nfs/dbraw/zinc/24/24/39/169242439.db2.gz AFCSEXJCAXIMJK-RFZPGFLSSA-N 1 0 144.174 -0.992 50 0 in-vitro ABAARO [NH3+][C@@H](CC1CC[NH2+]CC1)C(=O)[O-] 2540043 169243613 /nfs/dbraw/zinc/24/36/13/169243613.db2.gz VVDNQYDGDFYGMM-ZETCQYMHSA-N 1 0 172.228 -0.212 50 0 ABAARO [NH3+][C@@H](CC[C@@H]([NH3+])CF)C(=O)[O-] 5113886 169244200 /nfs/dbraw/zinc/24/42/00/169244200.db2.gz PRNUWRQQLDXHRZ-UHNVWZDZSA-N 1 0 164.180 -0.525 50 0 in-vitro ABAARO N[C@@H](CO)C[NH+]1CCCC1 72233206 169244235 /nfs/dbraw/zinc/24/42/35/169244235.db2.gz PAXFDMRAONCIIP-SSDOTTSWSA-N 1 0 144.218 -0.598 50 0 in-vitro ABAARO [NH3+][C@@H](CO)Cc1ccncc1 20268012 169244370 /nfs/dbraw/zinc/24/43/70/169244370.db2.gz XXPMWCAKYNQCQM-MRVPVSSYSA-N 1 0 152.197 -0.056 50 0 in-vitro ABAARO [NH3+][C@@H](CO)C1CCOCC1 2527673 169244456 /nfs/dbraw/zinc/24/44/56/169244456.db2.gz XOJUNYXOESDYTH-ZETCQYMHSA-N 1 0 145.202 -0.267 50 0 in-vitro ABAARO [NH3+][C@@H](CO)Cc1c[nH]cn1 388732 169244527 /nfs/dbraw/zinc/24/45/27/169244527.db2.gz ZQISRDCJNBUVMM-RXMQYKEDSA-N 1 0 141.174 -0.728 50 0 in-vitro ABAARO [NH3+][C@@H](CO)Cc1cccnc1 20268010 169244559 /nfs/dbraw/zinc/24/45/59/169244559.db2.gz XKBHUHOUKQVIHT-MRVPVSSYSA-N 1 0 152.197 -0.056 50 0 in-vitro ABAARO [NH3+][C@@H](CO)CCCO 5064718 169244710 /nfs/dbraw/zinc/24/47/10/169244710.db2.gz UEDDHBVGNLVMRQ-RXMQYKEDSA-N 1 0 119.164 -0.922 50 0 in-vitro ABAARO [NH3+][C@@H](CO)CN1CCCCC1 82718296 169244719 /nfs/dbraw/zinc/24/47/19/169244719.db2.gz PDPYKSTUOSULEA-MRVPVSSYSA-N 1 0 158.245 -0.208 50 0 in-vitro ABAARO [NH3+][C@@H](CO)CC(F)F 70884596 169244817 /nfs/dbraw/zinc/24/48/17/169244817.db2.gz OYELFFAJRCUOTI-GSVOUGTGSA-N 1 0 125.118 -0.039 50 0 in-vitro ABAARO [NH3+][C@@H](CF)CC[C@@H]([NH3+])C(=O)[O-] 5113933 169244874 /nfs/dbraw/zinc/24/48/74/169244874.db2.gz PRNUWRQQLDXHRZ-RFZPGFLSSA-N 1 0 164.180 -0.525 50 0 in-vitro ABAARO [NH3+][C@@H](CO)CF 74942206 169245007 /nfs/dbraw/zinc/24/50/07/169245007.db2.gz GEJAIMZWZDAYCL-GSVOUGTGSA-N 1 0 93.101 -0.725 50 0 ABAARO [NH3+][C@@H](CO)C1CC1 41047742 169245035 /nfs/dbraw/zinc/24/50/35/169245035.db2.gz LLCCGHDKJXAQLS-YFKPBYRVSA-N 1 0 101.149 -0.284 50 0 in-vitro ABAARO [NH3+][C@@H](CO)Cc1ccccn1 20268006 169245059 /nfs/dbraw/zinc/24/50/59/169245059.db2.gz WKEQJAOJUWOVAM-SSDOTTSWSA-N 1 0 152.197 -0.056 50 0 ABAARO [NH3+][C@@H](CO)CCF 79366974 169245146 /nfs/dbraw/zinc/24/51/46/169245146.db2.gz DDKVDMVGGZCZEP-SCSAIBSYSA-N 1 0 107.128 -0.334 50 0 in-vitro ABAARO [NH3+][C@@H](CO)[C@H]1CCOC1 2527700 169245531 /nfs/dbraw/zinc/24/55/31/169245531.db2.gz BYHDMZFKZJRAOH-WDSKDSINSA-N 1 0 131.175 -0.658 50 0 in-vitro ABAARO [NH3+][C@@H](CO)[C@H](O)c1ccccn1 77262575 169245618 /nfs/dbraw/zinc/24/56/18/169245618.db2.gz XAHKBXXOJJUZQG-XPUUQOCRSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@@H](CO)[C@@H](O)c1ccccn1 77262567 169245828 /nfs/dbraw/zinc/24/58/28/169245828.db2.gz XAHKBXXOJJUZQG-POYBYMJQSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@@H](CO)c1ncc[nH]1 82836128 169245962 /nfs/dbraw/zinc/24/59/62/169245962.db2.gz WXBQLJLLDDAZAN-BYPYZUCNSA-N 1 0 127.147 -0.598 50 0 ABAARO [NH3+][C@@H](CO)c1nnc2n1CCCCC2 26471702 169246037 /nfs/dbraw/zinc/24/60/37/169246037.db2.gz UOTSWTKVOGGIJE-ZETCQYMHSA-N 1 0 196.254 -0.003 50 0 ABAARO [NH3+][C@@H](CO)[C@@H](O)c1ccncc1 39120744 169246139 /nfs/dbraw/zinc/24/61/39/169246139.db2.gz DHSFKBJUZBNXQY-YUMQZZPRSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@@H](CO)[C@@H]1CCOC1 26896514 169246363 /nfs/dbraw/zinc/24/63/63/169246363.db2.gz BYHDMZFKZJRAOH-RITPCOANSA-N 1 0 131.175 -0.658 50 0 in-vitro ABAARO [NH3+][C@@H](CO)[C@H](O)c1ccncc1 39120745 169246620 /nfs/dbraw/zinc/24/66/20/169246620.db2.gz DHSFKBJUZBNXQY-JGVFFNPUSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@@H]1CCC1=O 66309088 169250206 /nfs/dbraw/zinc/25/02/06/169250206.db2.gz GMVOAGSPZMGWDE-GSVOUGTGSA-N 1 0 85.106 -0.323 50 0 ABAARO [NH3+][C@@H]1CCC(=O)NC1 35571206 169250307 /nfs/dbraw/zinc/25/03/07/169250307.db2.gz APDCFRUAEFSNPV-SCSAIBSYSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO [NH3+][C@@H]1C=C[C@H](CO)C1 2382589 169250312 /nfs/dbraw/zinc/25/03/12/169250312.db2.gz UXKZFJDNFBNQHE-NTSWFWBYSA-N 1 0 113.160 -0.118 50 0 ABAARO [NH3+][C@@H]1CCC(=O)N[C@H]1[C@@H]1CCCO1 225404031 169250425 /nfs/dbraw/zinc/25/04/25/169250425.db2.gz VBMUGBRTZPTDDH-BKPPORCPSA-N 1 0 184.239 -0.229 50 0 in-vitro ABAARO [NH3+][C@@H]1CCC(=O)N[C@@H]1[C@H]1CCCO1 238856145 169250581 /nfs/dbraw/zinc/25/05/81/169250581.db2.gz VBMUGBRTZPTDDH-BHNWBGBOSA-N 1 0 184.239 -0.229 50 0 in-vitro ABAARO [NH3+][C@@H]1C=C[C@@H](CO)C1 33961351 169250605 /nfs/dbraw/zinc/25/06/05/169250605.db2.gz UXKZFJDNFBNQHE-PHDIDXHHSA-N 1 0 113.160 -0.118 50 0 ABAARO [NH3+][C@@H]1CCCC(=O)NC1 83267409 169250666 /nfs/dbraw/zinc/25/06/66/169250666.db2.gz BLMHNICOGJORAM-RXMQYKEDSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+][C@@H]1CCC(=O)NC12CCOCC2 238853038 169250690 /nfs/dbraw/zinc/25/06/90/169250690.db2.gz HZTKBTNTTZAGNB-SSDOTTSWSA-N 1 0 184.239 -0.227 50 0 in-vitro ABAARO [NH3+][C@@H]1CC(=O)N(C2CC2)C1 20440517 169250706 /nfs/dbraw/zinc/25/07/06/169250706.db2.gz PSINJBJNAVYKLD-RXMQYKEDSA-N 1 0 140.186 -0.292 50 0 in-vitro ABAARO [NH3+][C@@H]1CCC(=O)N[C@H]1[C@H]1CCCO1 238856146 169251002 /nfs/dbraw/zinc/25/10/02/169251002.db2.gz VBMUGBRTZPTDDH-ZXFLCMHBSA-N 1 0 184.239 -0.229 50 0 in-vitro ABAARO [NH3+][C@@H]1CC12CCS(=O)(=O)CC2 52126335 169251157 /nfs/dbraw/zinc/25/11/57/169251157.db2.gz UIDONUXHTFQLIQ-ZCFIWIBFSA-N 1 0 175.253 -0.088 50 0 ABAARO [NH3+][C@@H]1C=CS(=O)(=O)C1 19702053 169251175 /nfs/dbraw/zinc/25/11/75/169251175.db2.gz YQYVLIKFODWGAV-SCSAIBSYSA-N 1 0 133.172 -0.744 50 0 in-vitro ABAARO [NH3+][C@@H]1CCC(=O)N[C@@H]1[C@@H]1CCCO1 225404120 169251188 /nfs/dbraw/zinc/25/11/88/169251188.db2.gz VBMUGBRTZPTDDH-FJXKBIBVSA-N 1 0 184.239 -0.229 50 0 in-vitro ABAARO [NH3+][C@@H]1CCCCNC1=O 3785357 169251488 /nfs/dbraw/zinc/25/14/88/169251488.db2.gz BOWUOGIPSRVRSJ-RXMQYKEDSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+][C@@H]1CCCS(=O)(=O)C1 57218782 169251614 /nfs/dbraw/zinc/25/16/14/169251614.db2.gz JIYSTEFWPNREEV-RXMQYKEDSA-N 1 0 149.215 -0.478 50 0 in-vitro ABAARO [NH3+][C@@H]1CCCN(CCO)C1 41029080 169251875 /nfs/dbraw/zinc/25/18/75/169251875.db2.gz RMNNVEDAXNFCDI-SSDOTTSWSA-N 1 0 144.218 -0.598 50 0 ABAARO N[C@@H]1CCC[NH2+]1 34266380 169251904 /nfs/dbraw/zinc/25/19/04/169251904.db2.gz IZBNHIWUATWXHK-BYPYZUCNSA-N 1 0 86.138 -0.345 50 0 ABAARO [NH3+][C@@H]1CCCNC(=O)C1 59837094 169251972 /nfs/dbraw/zinc/25/19/72/169251972.db2.gz VTQGYRVGBASLDF-RXMQYKEDSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+][C@@H]1CCCN(CCCO)C1 41028943 169252159 /nfs/dbraw/zinc/25/21/59/169252159.db2.gz WUBJZBHYYZREFR-MRVPVSSYSA-N 1 0 158.245 -0.208 50 0 ABAARO [NH3+][C@@H]1CCCN(C2COC2)C1 71791880 169252170 /nfs/dbraw/zinc/25/21/70/169252170.db2.gz FECUYKSSLLPDLH-SSDOTTSWSA-N 1 0 156.229 -0.192 50 0 in-vitro ABAARO [NH3+][C@@H]1CCCNC1=O 4342580 169252320 /nfs/dbraw/zinc/25/23/20/169252320.db2.gz YCCMTCQQDULIFE-SCSAIBSYSA-N 1 0 114.148 -0.776 50 0 endogenous,in-man ABAARO [NH3+][C@@H]1CCC[C@H]1O 5018208 169252690 /nfs/dbraw/zinc/25/26/90/169252690.db2.gz JFFOUICIRBXFRC-RFZPGFLSSA-N 1 0 101.149 -0.142 50 0 in-vitro ABAARO [NH3+][C@@H]1CCC[C@@H](O)[C@H]1O 5600406 169253425 /nfs/dbraw/zinc/25/34/25/169253425.db2.gz IAOKKNKPIZZHDX-PBXRRBTRSA-N 1 0 131.175 -0.781 50 0 ABAARO [NH3+][C@@H]1CCC[C@@H]1O 5018225 169253588 /nfs/dbraw/zinc/25/35/88/169253588.db2.gz JFFOUICIRBXFRC-UHNVWZDZSA-N 1 0 101.149 -0.142 50 0 in-vitro ABAARO [NH3+][C@@H]1CCN(C(=O)C2CC2)C1 50228371 169254105 /nfs/dbraw/zinc/25/41/05/169254105.db2.gz QTYGXDUXIZLHGI-SSDOTTSWSA-N 1 0 154.213 -0.044 50 0 ABAARO [NH3+][C@@H]1CCOC1 6293197 169254230 /nfs/dbraw/zinc/25/42/30/169254230.db2.gz MIPHRQMEIYLZFZ-SCSAIBSYSA-N 1 0 87.122 -0.266 50 0 in-vitro ABAARO [NH3+][C@@H]1CCN(CCN2CCOCC2)C1 31992598 169254320 /nfs/dbraw/zinc/25/43/20/169254320.db2.gz YSJBORPQZDYBPC-SNVBAGLBSA-N 1 0 199.298 -0.648 50 0 in-vitro ABAARO [NH3+][C@@H]1CCOC[C@@H]1N1CCOCC1 36305168 169254397 /nfs/dbraw/zinc/25/43/97/169254397.db2.gz CLWSDEIIIXMEDC-BDAKNGLRSA-N 1 0 186.255 -0.565 50 0 in-vitro ABAARO [NH3+][C@@H]1CCNC(=O)C1 16697989 169254457 /nfs/dbraw/zinc/25/44/57/169254457.db2.gz SLZBOFGNZPNOOK-SCSAIBSYSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO [NH3+][C@@H]1CCN(C2COC2)C1 71791872 169254484 /nfs/dbraw/zinc/25/44/84/169254484.db2.gz PFMPDNZPMZCNHS-ZCFIWIBFSA-N 1 0 142.202 -0.582 50 0 in-vitro ABAARO [NH3+][C@@H]1CCOC[C@H]1N1CCOCC1 36305171 169254486 /nfs/dbraw/zinc/25/44/86/169254486.db2.gz CLWSDEIIIXMEDC-RKDXNWHRSA-N 1 0 186.255 -0.565 50 0 in-vitro ABAARO [NH3+][C@@H]1CCN(C2CCOCC2)C1=O 96100768 169254495 /nfs/dbraw/zinc/25/44/95/169254495.db2.gz NEOJSDBUEKEKFQ-MRVPVSSYSA-N 1 0 184.239 -0.275 50 0 in-vitro ABAARO [NH3+][C@@H]1CCN(c2cc[nH]n2)C1=O 76595444 169254549 /nfs/dbraw/zinc/25/45/49/169254549.db2.gz WOYRAVCVGBGSFO-RXMQYKEDSA-N 1 0 166.184 -0.526 50 0 ABAARO N[C@@H]1CC[NH2+]C1 19361602 169254582 /nfs/dbraw/zinc/25/45/82/169254582.db2.gz NGXSWUFDCSEIOO-SCSAIBSYSA-N 1 0 86.138 -0.693 50 0 in-vitro ABAARO [NH3+][C@@H]1CCN(CCF)C1 87776574 169254692 /nfs/dbraw/zinc/25/46/92/169254692.db2.gz OQCMDZGGANYOGK-ZCFIWIBFSA-N 1 0 132.182 -0.011 50 0 ABAARO [NH3+][C@@H]1CCN(C2CC2)C1=O 49647734 169254763 /nfs/dbraw/zinc/25/47/63/169254763.db2.gz XZXGBMLUQYFTKL-ZCFIWIBFSA-N 1 0 140.186 -0.292 50 0 in-vitro ABAARO [NH3+][C@@H]1CCOC[C@@H]1O 80264899 169254859 /nfs/dbraw/zinc/25/48/59/169254859.db2.gz PBQHDTRHGNGTLZ-UHNVWZDZSA-N 1 0 117.148 -0.905 50 0 in-vitro ABAARO [NH3+][C@@H]1CCN(C(=O)C2CCOCC2)C1 50228266 169254886 /nfs/dbraw/zinc/25/48/86/169254886.db2.gz DWEFNCDGSDYVGA-SECBINFHSA-N 1 0 198.266 -0.027 50 0 ABAARO [NH3+][C@@H]1CCOC[C@H]1O 70453775 169254903 /nfs/dbraw/zinc/25/49/03/169254903.db2.gz PBQHDTRHGNGTLZ-RFZPGFLSSA-N 1 0 117.148 -0.905 50 0 in-vitro ABAARO [NH3+][C@@H]1CCNC(=O)CC1 83267407 169255043 /nfs/dbraw/zinc/25/50/43/169255043.db2.gz LXBNYTBIHFKCEQ-YFKPBYRVSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+][C@@H]1CC[C@H]1O 39223823 169255512 /nfs/dbraw/zinc/25/55/12/169255512.db2.gz WXKBWWIWJCCING-QWWZWVQMSA-N 1 0 87.122 -0.532 50 0 in-vitro ABAARO [NH3+][C@@H]1CC[S@](=O)C1 71790424 169255616 /nfs/dbraw/zinc/25/56/16/169255616.db2.gz IZIQAJJTLDOLGI-CLZZGJSISA-N 1 0 119.189 -0.534 50 0 in-vitro ABAARO [NH3+][C@@H]1CCS(=O)(=O)C1 3865121 169255726 /nfs/dbraw/zinc/25/57/26/169255726.db2.gz OVKIDXBGVUQFFC-SCSAIBSYSA-N 1 0 135.188 -0.868 50 0 in-vitro ABAARO [NH3+][C@@H]1CC[S@@](=O)C1 71790423 169255820 /nfs/dbraw/zinc/25/58/20/169255820.db2.gz IZIQAJJTLDOLGI-FBCQKBJTSA-N 1 0 119.189 -0.534 50 0 in-vitro ABAARO [NH3+][C@@H]1CC[C@@H]1O 39147354 169255828 /nfs/dbraw/zinc/25/58/28/169255828.db2.gz WXKBWWIWJCCING-DMTCNVIQSA-N 1 0 87.122 -0.532 50 0 in-vitro ABAARO [NH3+][C@@H]1CCSC1=O 54009854 169255871 /nfs/dbraw/zinc/25/58/71/169255871.db2.gz KIWQWJKWBHZMDT-GSVOUGTGSA-N 1 0 117.173 -0.023 50 0 endogenous,in-man ABAARO [NH3+][C@@H]1CC[C@@H](O)C1 33358875 169255880 /nfs/dbraw/zinc/25/58/80/169255880.db2.gz YHFYRVZIONNYSM-RFZPGFLSSA-N 1 0 101.149 -0.142 50 0 in-vitro ABAARO [NH3+][C@@H]1CC[C@@H](O)[C@@H](O)C1 17298959 169255966 /nfs/dbraw/zinc/25/59/66/169255966.db2.gz FBMMXBRAIWKXFK-PBXRRBTRSA-N 1 0 131.175 -0.781 50 0 ABAARO [NH3+][C@@H]1CC[C@H](O)C1 34266428 169256022 /nfs/dbraw/zinc/25/60/22/169256022.db2.gz YHFYRVZIONNYSM-UHNVWZDZSA-N 1 0 101.149 -0.142 50 0 in-vitro ABAARO [NH3+][C@@H]1CNC(=O)C12CCC2 107115556 169256277 /nfs/dbraw/zinc/25/62/77/169256277.db2.gz DBJORCIZFLDOKK-RXMQYKEDSA-N 1 0 140.186 -0.386 50 0 in-vitro ABAARO [NH3+][C@@H]1CSC[C@@H]1O 1204686 169256288 /nfs/dbraw/zinc/25/62/88/169256288.db2.gz LNYNSKJTNYTLNL-DMTCNVIQSA-N 1 0 119.189 -0.579 50 0 biogenic,in-vitro ABAARO [NH3+][C@@H]1CO[C@H]2OCC[C@@H]12 95923241 169256290 /nfs/dbraw/zinc/25/62/90/169256290.db2.gz RHQKWVXCNVSKSV-KVQBGUIXSA-N 1 0 129.159 -0.294 50 0 ABAARO [NH3+][C@@H]1CCc2ncnn2C1 18554951 169256358 /nfs/dbraw/zinc/25/63/58/169256358.db2.gz QRBDWPKFCJDWFA-RXMQYKEDSA-N 1 0 138.174 -0.448 50 0 in-vitro ABAARO [NH3+][C@@H]1CN2CC[C@H]1C2 72266360 169256429 /nfs/dbraw/zinc/25/64/29/169256429.db2.gz LZEPFDKCZQKGBT-NTSWFWBYSA-N 1 0 112.176 -0.351 50 0 ABAARO [NH3+][C@@H]1CCn2cnnc2C1 18558617 169256528 /nfs/dbraw/zinc/25/65/28/169256528.db2.gz COHMDMODSYQDIR-RXMQYKEDSA-N 1 0 138.174 -0.448 50 0 ABAARO [NH3+][C@@H]1CCc2nncn2C1 18554825 169256541 /nfs/dbraw/zinc/25/65/41/169256541.db2.gz REOIFIQXXPQRBP-RXMQYKEDSA-N 1 0 138.174 -0.448 50 0 ABAARO [NH3+][C@@H]1COCC[C@@H]1O 82411712 169256708 /nfs/dbraw/zinc/25/67/08/169256708.db2.gz KUCSFTQJADYIQH-UHNVWZDZSA-N 1 0 117.148 -0.905 50 0 in-vitro ABAARO [NH3+][C@@H]1CO[C@@H]2OCC[C@@H]12 95923240 169256751 /nfs/dbraw/zinc/25/67/51/169256751.db2.gz RHQKWVXCNVSKSV-JKUQZMGJSA-N 1 0 129.159 -0.294 50 0 ABAARO [NH3+][C@@H]1CCc2nn[nH]c2C1 18560481 169256801 /nfs/dbraw/zinc/25/68/01/169256801.db2.gz JUCFMYMHMYJBMF-SCSAIBSYSA-N 1 0 138.174 -0.379 50 0 ABAARO [NH3+][C@@H]1CSC[C@H]1O 1204687 169256939 /nfs/dbraw/zinc/25/69/39/169256939.db2.gz LNYNSKJTNYTLNL-QWWZWVQMSA-N 1 0 119.189 -0.579 50 0 biogenic,in-vitro ABAARO [NH3+][C@@H]1COC[C@H]1N1CCCC1 83324564 169257063 /nfs/dbraw/zinc/25/70/63/169257063.db2.gz MPUPFMVCVAXZKQ-HTQZYQBOSA-N 1 0 156.229 -0.192 50 0 ABAARO [NH3+][C@@H]1CCc2nnnn2CC1 307068335 169257235 /nfs/dbraw/zinc/25/72/35/169257235.db2.gz BYKLNTQRIPXGGX-RXMQYKEDSA-N 1 0 153.189 -0.663 50 0 ABAARO [NH3+][C@@H]1COCC[C@H]1O 82411710 169257662 /nfs/dbraw/zinc/25/76/62/169257662.db2.gz KUCSFTQJADYIQH-RFZPGFLSSA-N 1 0 117.148 -0.905 50 0 ABAARO [NH3+][C@@H]1C[C@@H](O)[C@H]1n1cccn1 253428956 169257935 /nfs/dbraw/zinc/25/79/35/169257935.db2.gz ROPAYOUEKKPZNL-QYNIQEEDSA-N 1 0 153.185 -0.484 50 0 ABAARO [NH3+][C@@H]1C[C@H](O)[C@H]1n1cccn1 253428966 169258053 /nfs/dbraw/zinc/25/80/53/169258053.db2.gz ROPAYOUEKKPZNL-VQVTYTSYSA-N 1 0 153.185 -0.484 50 0 ABAARO [NH3+][C@@H]1C[C@H](O)[C@@H]1n1cccn1 253428891 169258257 /nfs/dbraw/zinc/25/82/57/169258257.db2.gz ROPAYOUEKKPZNL-DSYKOEDSSA-N 1 0 153.185 -0.484 50 0 ABAARO [NH3+][C@@H]1C[C@@H](O)[C@@H]1n1cccn1 253428897 169258680 /nfs/dbraw/zinc/25/86/80/169258680.db2.gz ROPAYOUEKKPZNL-FSDSQADBSA-N 1 0 153.185 -0.484 50 0 ABAARO [NH3+][C@@H]1Cc2cnccc2NC1=O 35269801 169259170 /nfs/dbraw/zinc/25/91/70/169259170.db2.gz UWWIRNGUEVCTRP-ZCFIWIBFSA-N 1 0 163.180 -0.097 50 0 ABAARO N[C@@H]1C[C@H]1[NH3+] 19364577 169259384 /nfs/dbraw/zinc/25/93/84/169259384.db2.gz DQSBSLFFVASXRY-PWNYCUMCSA-N 1 0 72.111 -0.955 50 0 in-vitro ABAARO [NH3+][C@@H]1Cc2cccnc2NC1=O 35854917 169259808 /nfs/dbraw/zinc/25/98/08/169259808.db2.gz DPUIMDCUTJCOMC-ZCFIWIBFSA-N 1 0 163.180 -0.097 50 0 ABAARO [NH3+][C@@H]1Cc2cncn2C1 82411610 169259819 /nfs/dbraw/zinc/25/98/19/169259819.db2.gz RFASMAIQFQCMIV-RXMQYKEDSA-N 1 0 123.159 -0.234 50 0 ABAARO [NH3+][C@@H]1C[C@H]1N1CCOCC1 23919506 169260104 /nfs/dbraw/zinc/26/01/04/169260104.db2.gz HTKGTZIHYIMCCJ-RNFRBKRXSA-N 1 0 142.202 -0.582 50 0 ABAARO [NH3+][C@@H]1Cc2nccn2C1 82411609 169260352 /nfs/dbraw/zinc/26/03/52/169260352.db2.gz MQFKXEBZRMCXCH-RXMQYKEDSA-N 1 0 123.159 -0.234 50 0 in-vitro ABAARO [NH3+][C@@H]1[C@@H](O)CCC[C@H]1O 101143431 169260693 /nfs/dbraw/zinc/26/06/93/169260693.db2.gz MNLZNJPXUJURMD-FMCRUOTFSA-N 1 0 131.175 -0.781 50 0 ABAARO [NH3+][C@@H]1[C@H]2CCOC[C@H]21 110748935 169261051 /nfs/dbraw/zinc/26/10/51/169261051.db2.gz MYEVPQZYCDHYFJ-KVQBGUIXSA-N 1 0 113.160 -0.020 50 0 ABAARO [NH3+][C@@H]1[C@H]2COC[C@H]21 100561098 169261383 /nfs/dbraw/zinc/26/13/83/169261383.db2.gz UVMHKNOMRGEMLC-SCDXWVJYSA-N 1 0 99.133 -0.410 50 0 in-vitro ABAARO [NH3+][C@@]1(CO)CN2CCC1CC2 90225649 169261793 /nfs/dbraw/zinc/26/17/93/169261793.db2.gz CLQDUVFIFVNYKZ-MRVPVSSYSA-N 1 0 156.229 -0.598 50 0 in-vitro ABAARO [NH3+][C@@]1(CO)CCOC1 70993415 169261870 /nfs/dbraw/zinc/26/18/70/169261870.db2.gz OJPSWNKHXFWIQJ-RXMQYKEDSA-N 1 0 117.148 -0.904 50 0 in-vitro ABAARO [NH3+][C@@]1(CO)CCCOCC1 83426707 169261961 /nfs/dbraw/zinc/26/19/61/169261961.db2.gz NTMPQAAZPLBOQY-ZETCQYMHSA-N 1 0 145.202 -0.123 50 0 ABAARO [NH3+][C@H](C(=O)[O-])[C@@H]1CC[NH2+]C1 26896520 169261974 /nfs/dbraw/zinc/26/19/74/169261974.db2.gz AFCSEXJCAXIMJK-UHNVWZDZSA-N 1 0 144.174 -0.992 50 0 in-vitro ABAARO [NH3+][C@H](C(=O)[O-])[C@H]1CC[NH2+]C1 26896524 169262209 /nfs/dbraw/zinc/26/22/09/169262209.db2.gz AFCSEXJCAXIMJK-WHFBIAKZSA-N 1 0 144.174 -0.992 50 0 in-vitro ABAARO [NH3+][C@@]1(CO)CCSC1 38124432 169262409 /nfs/dbraw/zinc/26/24/09/169262409.db2.gz OSUHGXZSRGRNTI-RXMQYKEDSA-N 1 0 133.216 -0.187 50 0 ABAARO N[C@H](CO)C[NH+]1CCCC1 72233205 169264709 /nfs/dbraw/zinc/26/47/09/169264709.db2.gz PAXFDMRAONCIIP-ZETCQYMHSA-N 1 0 144.218 -0.598 50 0 in-vitro ABAARO [NH3+][C@H](CF)CC[C@@H]([NH3+])C(=O)[O-] 1554452 169264754 /nfs/dbraw/zinc/26/47/54/169264754.db2.gz PRNUWRQQLDXHRZ-CRCLSJGQSA-N 1 0 164.180 -0.525 50 0 in-vitro ABAARO [NH3+][C@H](CO)CCF 79366970 169265126 /nfs/dbraw/zinc/26/51/26/169265126.db2.gz DDKVDMVGGZCZEP-BYPYZUCNSA-N 1 0 107.128 -0.334 50 0 in-vitro ABAARO [NH3+][C@H](CO)C1CCOCC1 26896513 169265127 /nfs/dbraw/zinc/26/51/27/169265127.db2.gz XOJUNYXOESDYTH-SSDOTTSWSA-N 1 0 145.202 -0.267 50 0 in-vitro ABAARO [NH3+][C@H](CO)C1CC1 41047741 169265137 /nfs/dbraw/zinc/26/51/37/169265137.db2.gz LLCCGHDKJXAQLS-RXMQYKEDSA-N 1 0 101.149 -0.284 50 0 in-vitro ABAARO [NH3+][C@H](CF)CC[C@H]([NH3+])C(=O)[O-] 5113884 169265296 /nfs/dbraw/zinc/26/52/96/169265296.db2.gz PRNUWRQQLDXHRZ-WHFBIAKZSA-N 1 0 164.180 -0.525 50 0 in-vitro ABAARO [NH3+][C@H](CO)CN1CCCCC1 82718294 169265319 /nfs/dbraw/zinc/26/53/19/169265319.db2.gz PDPYKSTUOSULEA-QMMMGPOBSA-N 1 0 158.245 -0.208 50 0 in-vitro ABAARO [NH3+][C@H](CO)CF 74942208 169265758 /nfs/dbraw/zinc/26/57/58/169265758.db2.gz GEJAIMZWZDAYCL-VKHMYHEASA-N 1 0 93.101 -0.725 50 0 ABAARO [NH3+][C@H](CO)CC(F)F 70884592 169265817 /nfs/dbraw/zinc/26/58/17/169265817.db2.gz OYELFFAJRCUOTI-VKHMYHEASA-N 1 0 125.118 -0.039 50 0 in-vitro ABAARO [NH3+][C@H](CO)CCCO 5501983 169265933 /nfs/dbraw/zinc/26/59/33/169265933.db2.gz UEDDHBVGNLVMRQ-YFKPBYRVSA-N 1 0 119.164 -0.922 50 0 in-vitro ABAARO [NH3+][C@H](CO)[C@@H](O)c1ccncc1 39120742 169266108 /nfs/dbraw/zinc/26/61/08/169266108.db2.gz DHSFKBJUZBNXQY-SFYZADRCSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@H](CO)[C@H](O)c1ccccn1 77262565 169266133 /nfs/dbraw/zinc/26/61/33/169266133.db2.gz XAHKBXXOJJUZQG-SVRRBLITSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@H](CO)Cc1ccncc1 20268014 169266223 /nfs/dbraw/zinc/26/62/23/169266223.db2.gz XXPMWCAKYNQCQM-QMMMGPOBSA-N 1 0 152.197 -0.056 50 0 in-vitro ABAARO [NH3+][C@H](CO)c1ncc[nH]1 82836125 169266230 /nfs/dbraw/zinc/26/62/30/169266230.db2.gz WXBQLJLLDDAZAN-SCSAIBSYSA-N 1 0 127.147 -0.598 50 0 ABAARO [NH3+][C@H](CO)[C@H](O)c1ccncc1 39120743 169266549 /nfs/dbraw/zinc/26/65/49/169266549.db2.gz DHSFKBJUZBNXQY-HTQZYQBOSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@H](CO)Cc1ccccn1 20268009 169266775 /nfs/dbraw/zinc/26/67/75/169266775.db2.gz WKEQJAOJUWOVAM-ZETCQYMHSA-N 1 0 152.197 -0.056 50 0 ABAARO [NH3+][C@H](CO)Cc1c[nH]cn1 388731 169266843 /nfs/dbraw/zinc/26/68/43/169266843.db2.gz ZQISRDCJNBUVMM-YFKPBYRVSA-N 1 0 141.174 -0.728 50 0 endogenous,in-man ABAARO [NH3+][C@H](CO)[C@@H](O)c1ccccn1 77262561 169267016 /nfs/dbraw/zinc/26/70/16/169267016.db2.gz XAHKBXXOJJUZQG-HTRCEHHLSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@H](CO)Cc1cccnc1 20268011 169267074 /nfs/dbraw/zinc/26/70/74/169267074.db2.gz XKBHUHOUKQVIHT-QMMMGPOBSA-N 1 0 152.197 -0.056 50 0 in-vitro ABAARO [NH3+][C@H](CO)[C@H]1CCOC1 26896518 169267405 /nfs/dbraw/zinc/26/74/05/169267405.db2.gz BYHDMZFKZJRAOH-NTSWFWBYSA-N 1 0 131.175 -0.658 50 0 in-vitro ABAARO [NH3+][C@H](CO)[C@@H]1CCOC1 26896516 169267442 /nfs/dbraw/zinc/26/74/42/169267442.db2.gz BYHDMZFKZJRAOH-PHDIDXHHSA-N 1 0 131.175 -0.658 50 0 in-vitro ABAARO [NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-] 6661404 169267722 /nfs/dbraw/zinc/26/77/22/169267722.db2.gz HNDVDQJCIGZPNO-RXMQYKEDSA-N 1 0 155.157 -0.636 50 0 endogenous,in-vitro ABAARO [NH3+][C@H](CO)c1nnc2n1CCCCC2 26471710 169267840 /nfs/dbraw/zinc/26/78/40/169267840.db2.gz UOTSWTKVOGGIJE-SSDOTTSWSA-N 1 0 196.254 -0.003 50 0 ABAARO [NH3+][C@H]1C=CS(=O)(=O)C1 19702051 169270471 /nfs/dbraw/zinc/27/04/71/169270471.db2.gz YQYVLIKFODWGAV-BYPYZUCNSA-N 1 0 133.172 -0.744 50 0 in-vitro ABAARO [NH3+][C@H]1C=C[C@H](CO)C1 43328740 169270707 /nfs/dbraw/zinc/27/07/07/169270707.db2.gz UXKZFJDNFBNQHE-WDSKDSINSA-N 1 0 113.160 -0.118 50 0 in-vitro ABAARO [NH3+][C@H]1CCC(=O)NC12CCOCC2 238853039 169270709 /nfs/dbraw/zinc/27/07/09/169270709.db2.gz HZTKBTNTTZAGNB-ZETCQYMHSA-N 1 0 184.239 -0.227 50 0 in-vitro ABAARO [NH3+][C@H]1CC(=O)N(C2CC2)C1 20440512 169271004 /nfs/dbraw/zinc/27/10/04/169271004.db2.gz PSINJBJNAVYKLD-YFKPBYRVSA-N 1 0 140.186 -0.292 50 0 in-vitro ABAARO [NH3+][C@H]1CC12CCS(=O)(=O)CC2 52126334 169271191 /nfs/dbraw/zinc/27/11/91/169271191.db2.gz UIDONUXHTFQLIQ-LURJTMIESA-N 1 0 175.253 -0.088 50 0 ABAARO [NH3+][C@H]1CCC1=O 66309090 169271279 /nfs/dbraw/zinc/27/12/79/169271279.db2.gz GMVOAGSPZMGWDE-VKHMYHEASA-N 1 0 85.106 -0.323 50 0 ABAARO [NH3+][C@H]1CCC(=O)NC1 23508752 169271469 /nfs/dbraw/zinc/27/14/69/169271469.db2.gz APDCFRUAEFSNPV-BYPYZUCNSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO [NH3+][C@H]1CCCC(=O)NC1 83267408 169271482 /nfs/dbraw/zinc/27/14/82/169271482.db2.gz BLMHNICOGJORAM-YFKPBYRVSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+][C@H]1C=C[C@@H](CO)C1 22048267 169271622 /nfs/dbraw/zinc/27/16/22/169271622.db2.gz UXKZFJDNFBNQHE-RITPCOANSA-N 1 0 113.160 -0.118 50 0 in-vitro ABAARO [NH3+][C@H]1CCCN(CCCO)C1 31993089 169272098 /nfs/dbraw/zinc/27/20/98/169272098.db2.gz WUBJZBHYYZREFR-QMMMGPOBSA-N 1 0 158.245 -0.208 50 0 ABAARO [NH3+][C@H]1CCCNC1=O 4342579 169272192 /nfs/dbraw/zinc/27/21/92/169272192.db2.gz YCCMTCQQDULIFE-BYPYZUCNSA-N 1 0 114.148 -0.776 50 0 endogenous,in-man ABAARO N[C@H]1CCC[NH2+]1 34266379 169272297 /nfs/dbraw/zinc/27/22/97/169272297.db2.gz IZBNHIWUATWXHK-SCSAIBSYSA-N 1 0 86.138 -0.345 50 0 ABAARO [NH3+][C@H]1CCCN(CCO)C1 31993073 169272361 /nfs/dbraw/zinc/27/23/61/169272361.db2.gz RMNNVEDAXNFCDI-ZETCQYMHSA-N 1 0 144.218 -0.598 50 0 ABAARO [NH3+][C@H]1CCCN(C2COC2)C1 71791879 169272460 /nfs/dbraw/zinc/27/24/60/169272460.db2.gz FECUYKSSLLPDLH-ZETCQYMHSA-N 1 0 156.229 -0.192 50 0 in-vitro ABAARO [NH3+][C@H]1CCCNC(=O)C1 59563152 169272585 /nfs/dbraw/zinc/27/25/85/169272585.db2.gz VTQGYRVGBASLDF-YFKPBYRVSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+][C@H]1CCCCn2c1n[nH]c2=O 39082624 169272777 /nfs/dbraw/zinc/27/27/77/169272777.db2.gz LPBAXEROBBEYHX-YFKPBYRVSA-N 1 0 168.200 -0.245 50 0 in-vitro ABAARO [NH3+][C@H]1CCCCNC1=O 3785353 169272942 /nfs/dbraw/zinc/27/29/42/169272942.db2.gz BOWUOGIPSRVRSJ-YFKPBYRVSA-N 1 0 128.175 -0.386 50 0 biogenic,in-vitro ABAARO [NH3+][C@H]1CCC[C@@H]1O 5018217 169273564 /nfs/dbraw/zinc/27/35/64/169273564.db2.gz JFFOUICIRBXFRC-WHFBIAKZSA-N 1 0 101.149 -0.142 50 0 in-vitro ABAARO [NH3+][C@H]1CCCS(=O)(=O)C1 57218781 169273624 /nfs/dbraw/zinc/27/36/24/169273624.db2.gz JIYSTEFWPNREEV-YFKPBYRVSA-N 1 0 149.215 -0.478 50 0 in-vitro ABAARO [NH3+][C@H]1CCC[C@H]1O 5018203 169273859 /nfs/dbraw/zinc/27/38/59/169273859.db2.gz JFFOUICIRBXFRC-CRCLSJGQSA-N 1 0 101.149 -0.142 50 0 in-vitro ABAARO [NH3+][C@H]1CCN(CCN2CCOCC2)C1 31992600 169274086 /nfs/dbraw/zinc/27/40/86/169274086.db2.gz YSJBORPQZDYBPC-JTQLQIEISA-N 1 0 199.298 -0.648 50 0 in-vitro ABAARO [NH3+][C@H]1CCN(C[C@H]2CNC(=O)O2)C1 130881110 169274094 /nfs/dbraw/zinc/27/40/94/169274094.db2.gz AQQHFAWEMFBBTD-NKWVEPMBSA-N 1 0 185.227 -0.872 50 0 ABAARO [NH3+][C@H]1CCN(C(=O)C2CCOCC2)C1 50228267 169274102 /nfs/dbraw/zinc/27/41/02/169274102.db2.gz DWEFNCDGSDYVGA-VIFPVBQESA-N 1 0 198.266 -0.027 50 0 ABAARO N[C@H]1CC[NH2+]C1 19361601 169274210 /nfs/dbraw/zinc/27/42/10/169274210.db2.gz NGXSWUFDCSEIOO-BYPYZUCNSA-N 1 0 86.138 -0.693 50 0 in-vitro ABAARO [NH3+][C@H]1CCN(C(=O)C2CC2)C1 50228370 169274214 /nfs/dbraw/zinc/27/42/14/169274214.db2.gz QTYGXDUXIZLHGI-ZETCQYMHSA-N 1 0 154.213 -0.044 50 0 ABAARO [NH3+][C@H]1CCN(C2CC2)C1=O 49647733 169274251 /nfs/dbraw/zinc/27/42/51/169274251.db2.gz XZXGBMLUQYFTKL-LURJTMIESA-N 1 0 140.186 -0.292 50 0 in-vitro ABAARO [NH3+][C@H]1CCOC1 6293198 169274440 /nfs/dbraw/zinc/27/44/40/169274440.db2.gz MIPHRQMEIYLZFZ-BYPYZUCNSA-N 1 0 87.122 -0.266 50 0 in-vitro ABAARO [NH3+][C@H]1CCN(C[C@@H]2CNC(=O)O2)C1 50243835 169274515 /nfs/dbraw/zinc/27/45/15/169274515.db2.gz AQQHFAWEMFBBTD-BQBZGAKWSA-N 1 0 185.227 -0.872 50 0 ABAARO [NH3+][C@H]1CCOC[C@H]1N1CCOCC1 36305177 169274690 /nfs/dbraw/zinc/27/46/90/169274690.db2.gz CLWSDEIIIXMEDC-DTWKUNHWSA-N 1 0 186.255 -0.565 50 0 in-vitro ABAARO [NH3+][C@H]1CCN(c2cc[nH]n2)C1=O 76595441 169274804 /nfs/dbraw/zinc/27/48/04/169274804.db2.gz WOYRAVCVGBGSFO-YFKPBYRVSA-N 1 0 166.184 -0.526 50 0 ABAARO [NH3+][C@H]1CCN(C2COC2)C1 71791873 169274992 /nfs/dbraw/zinc/27/49/92/169274992.db2.gz PFMPDNZPMZCNHS-LURJTMIESA-N 1 0 142.202 -0.582 50 0 ABAARO [NH3+][C@H]1CCOC[C@@H]1N1CCOCC1 36305174 169275007 /nfs/dbraw/zinc/27/50/07/169275007.db2.gz CLWSDEIIIXMEDC-IUCAKERBSA-N 1 0 186.255 -0.565 50 0 in-vitro ABAARO [NH3+][C@H]1CCN(CCF)C1 87776575 169275076 /nfs/dbraw/zinc/27/50/76/169275076.db2.gz OQCMDZGGANYOGK-LURJTMIESA-N 1 0 132.182 -0.011 50 0 ABAARO [NH3+][C@H]1CCN(C2CCOCC2)C1=O 96100769 169275078 /nfs/dbraw/zinc/27/50/78/169275078.db2.gz NEOJSDBUEKEKFQ-QMMMGPOBSA-N 1 0 184.239 -0.275 50 0 in-vitro ABAARO [NH3+][C@H]1CCNC(=O)CC1 83267406 169275228 /nfs/dbraw/zinc/27/52/28/169275228.db2.gz LXBNYTBIHFKCEQ-RXMQYKEDSA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO [NH3+][C@H]1CCOC[C@@H]1O 80264901 169275291 /nfs/dbraw/zinc/27/52/91/169275291.db2.gz PBQHDTRHGNGTLZ-WHFBIAKZSA-N 1 0 117.148 -0.905 50 0 in-vitro ABAARO [NH3+][C@H]1CCOC[C@H]1O 80264903 169275295 /nfs/dbraw/zinc/27/52/95/169275295.db2.gz PBQHDTRHGNGTLZ-CRCLSJGQSA-N 1 0 117.148 -0.905 50 0 in-vitro ABAARO [NH3+][C@H]1CCNC(=O)C1 16697991 169275316 /nfs/dbraw/zinc/27/53/16/169275316.db2.gz SLZBOFGNZPNOOK-BYPYZUCNSA-N 1 0 114.148 -0.776 50 0 in-vitro ABAARO [NH3+][C@H]1CC[C@H]1O 39115659 169275510 /nfs/dbraw/zinc/27/55/10/169275510.db2.gz WXKBWWIWJCCING-IUYQGCFVSA-N 1 0 87.122 -0.532 50 0 ABAARO [NH3+][C@H]1CCSC1=O 54009855 169275540 /nfs/dbraw/zinc/27/55/40/169275540.db2.gz KIWQWJKWBHZMDT-VKHMYHEASA-N 1 0 117.173 -0.023 50 0 endogenous,in-man ABAARO [NH3+][C@H]1CCS(=O)(=O)C1 3865122 169275619 /nfs/dbraw/zinc/27/56/19/169275619.db2.gz OVKIDXBGVUQFFC-BYPYZUCNSA-N 1 0 135.188 -0.868 50 0 in-vitro ABAARO [NH3+][C@H]1CC[S@@](=O)C1 71790425 169275722 /nfs/dbraw/zinc/27/57/22/169275722.db2.gz IZIQAJJTLDOLGI-FFWSUHOLSA-N 1 0 119.189 -0.534 50 0 in-vitro ABAARO [NH3+][C@H]1CC[C@@H]1O 39223825 169275821 /nfs/dbraw/zinc/27/58/21/169275821.db2.gz WXKBWWIWJCCING-IMJSIDKUSA-N 1 0 87.122 -0.532 50 0 ABAARO [NH3+][C@H]1CC[C@@H](O)C1 34266430 169276022 /nfs/dbraw/zinc/27/60/22/169276022.db2.gz YHFYRVZIONNYSM-CRCLSJGQSA-N 1 0 101.149 -0.142 50 0 in-vitro ABAARO [NH3+][C@H]1CC[C@H](O)C1 34266429 169276333 /nfs/dbraw/zinc/27/63/33/169276333.db2.gz YHFYRVZIONNYSM-WHFBIAKZSA-N 1 0 101.149 -0.142 50 0 in-vitro ABAARO [NH3+][C@H]1CC[S@](=O)C1 71790426 169276400 /nfs/dbraw/zinc/27/64/00/169276400.db2.gz IZIQAJJTLDOLGI-MHTLYPKNSA-N 1 0 119.189 -0.534 50 0 in-vitro ABAARO [NH3+][C@H]1COCC[C@H]1O 82411709 169276474 /nfs/dbraw/zinc/27/64/74/169276474.db2.gz KUCSFTQJADYIQH-CRCLSJGQSA-N 1 0 117.148 -0.905 50 0 ABAARO [NH3+][C@H]1COC[C@@H]1N1CCOCC1 29866041 169276485 /nfs/dbraw/zinc/27/64/85/169276485.db2.gz LVRARYPUYXXYIN-YUMQZZPRSA-N 1 0 172.228 -0.955 50 0 ABAARO [NH3+][C@H]1CCc2nnnn2CC1 307068336 169276524 /nfs/dbraw/zinc/27/65/24/169276524.db2.gz BYKLNTQRIPXGGX-YFKPBYRVSA-N 1 0 153.189 -0.663 50 0 ABAARO [NH3+][C@H]1CCn2cnnc2C1 18558618 169276525 /nfs/dbraw/zinc/27/65/25/169276525.db2.gz COHMDMODSYQDIR-YFKPBYRVSA-N 1 0 138.174 -0.448 50 0 ABAARO [NH3+][C@H]1COCCC1=O 82411747 169276738 /nfs/dbraw/zinc/27/67/38/169276738.db2.gz NVVVYJTWRYTNLG-BYPYZUCNSA-N 1 0 115.132 -0.697 50 0 ABAARO [NH3+][C@H]1CCc2nncn2C1 18554826 169276785 /nfs/dbraw/zinc/27/67/85/169276785.db2.gz REOIFIQXXPQRBP-YFKPBYRVSA-N 1 0 138.174 -0.448 50 0 ABAARO [NH3+][C@H]1CSC[C@H]1O 1204690 169276817 /nfs/dbraw/zinc/27/68/17/169276817.db2.gz LNYNSKJTNYTLNL-IUYQGCFVSA-N 1 0 119.189 -0.579 50 0 in-vitro ABAARO N[C@H]1C[NH2+]CCC1(F)F 98095583 169276858 /nfs/dbraw/zinc/27/68/58/169276858.db2.gz KBHLPEQCVHZLOW-BYPYZUCNSA-N 1 0 136.145 -0.058 50 0 in-vitro ABAARO N[C@H]1C[NH2+]CC[C@H]1F 88243524 169276868 /nfs/dbraw/zinc/27/68/68/169276868.db2.gz TUPWXEMZUIDTEF-UHNVWZDZSA-N 1 0 118.155 -0.355 50 0 in-vitro ABAARO [NH3+][C@H]1COCCC12OCCO2 95628875 169276910 /nfs/dbraw/zinc/27/69/10/169276910.db2.gz MKUXRXRMIKBPCS-LURJTMIESA-N 1 0 159.185 -0.523 50 0 in-vitro ABAARO [NH3+][C@H]1CCc2nn[nH]c2C1 18560483 169276939 /nfs/dbraw/zinc/27/69/39/169276939.db2.gz JUCFMYMHMYJBMF-BYPYZUCNSA-N 1 0 138.174 -0.379 50 0 ABAARO [NH3+][C@H]1COCC[C@@H]1O 82411711 169277002 /nfs/dbraw/zinc/27/70/02/169277002.db2.gz KUCSFTQJADYIQH-WHFBIAKZSA-N 1 0 117.148 -0.905 50 0 in-vitro ABAARO [NH3+][C@H]1CNC(=O)C12CCC2 107115558 169277037 /nfs/dbraw/zinc/27/70/37/169277037.db2.gz DBJORCIZFLDOKK-YFKPBYRVSA-N 1 0 140.186 -0.386 50 0 ABAARO [NH3+][C@H]1CN2CC[C@H]1C2 95931817 169277259 /nfs/dbraw/zinc/27/72/59/169277259.db2.gz LZEPFDKCZQKGBT-WDSKDSINSA-N 1 0 112.176 -0.351 50 0 ABAARO [NH3+][C@H]1CCc2ncnn2C1 18554952 169277303 /nfs/dbraw/zinc/27/73/03/169277303.db2.gz QRBDWPKFCJDWFA-YFKPBYRVSA-N 1 0 138.174 -0.448 50 0 in-vitro ABAARO N[C@H]1C[NH2+]CC[C@@H]1F 88243527 169277489 /nfs/dbraw/zinc/27/74/89/169277489.db2.gz TUPWXEMZUIDTEF-WHFBIAKZSA-N 1 0 118.155 -0.355 50 0 in-vitro ABAARO [NH3+][C@H]1CSCCNC1=O 13536567 169277570 /nfs/dbraw/zinc/27/75/70/169277570.db2.gz NGIAYEBFKTVVQJ-BYPYZUCNSA-N 1 0 146.215 -0.823 50 0 ABAARO [NH3+][C@H]1CSC[C@@H]1O 1204688 169277577 /nfs/dbraw/zinc/27/75/77/169277577.db2.gz LNYNSKJTNYTLNL-IMJSIDKUSA-N 1 0 119.189 -0.579 50 0 in-vitro ABAARO [NH3+][C@H]1COC(=O)C1 13352912 169277589 /nfs/dbraw/zinc/27/75/89/169277589.db2.gz IFDRUMHFSJJIGX-GSVOUGTGSA-N 1 0 101.105 -0.739 50 0 in-vitro ABAARO [NH3+][C@H]1C[C@@H](CO)C1 100055819 169278299 /nfs/dbraw/zinc/27/82/99/169278299.db2.gz BMCBDSKJVXYMJF-URHBZAFASA-N 1 0 101.149 -0.284 50 0 ABAARO [NH3+][C@H]1C[C@@H](O)C1 100025497 169278428 /nfs/dbraw/zinc/27/84/28/169278428.db2.gz JLUZCHOYSPEHES-JPYJGEKTSA-N 1 0 87.122 -0.532 50 0 ABAARO [NH3+][C@H]1C[C@H](O)C1 100030725 169278475 /nfs/dbraw/zinc/27/84/75/169278475.db2.gz JLUZCHOYSPEHES-ZXZARUISSA-N 1 0 87.122 -0.532 50 0 ABAARO [NH3+][C@H]1C[C@H](CO)C1 101787541 169278664 /nfs/dbraw/zinc/27/86/64/169278664.db2.gz BMCBDSKJVXYMJF-SYDPRGILSA-N 1 0 101.149 -0.284 50 0 ABAARO [NH3+][C@H]1Cc2nccn2C1 82411608 169279117 /nfs/dbraw/zinc/27/91/17/169279117.db2.gz MQFKXEBZRMCXCH-YFKPBYRVSA-N 1 0 123.159 -0.234 50 0 in-vitro ABAARO [NH3+][C@H]1Cc2cncn2C1 82411611 169279936 /nfs/dbraw/zinc/27/99/36/169279936.db2.gz RFASMAIQFQCMIV-YFKPBYRVSA-N 1 0 123.159 -0.234 50 0 ABAARO [NH3+][C@H]1Cc2cnccc2NC1=O 35269803 169279967 /nfs/dbraw/zinc/27/99/67/169279967.db2.gz UWWIRNGUEVCTRP-LURJTMIESA-N 1 0 163.180 -0.097 50 0 ABAARO [NH3+][C@H]1Cc2cccnc2NC1=O 35854919 169280108 /nfs/dbraw/zinc/28/01/08/169280108.db2.gz DPUIMDCUTJCOMC-LURJTMIESA-N 1 0 163.180 -0.097 50 0 ABAARO [NH3+][C@]1(CO)CCCOCC1 83426706 169280929 /nfs/dbraw/zinc/28/09/29/169280929.db2.gz NTMPQAAZPLBOQY-SSDOTTSWSA-N 1 0 145.202 -0.123 50 0 ABAARO [NH3+][C@H]1[C@H]2COC[C@@H]12 306145239 169281441 /nfs/dbraw/zinc/28/14/41/169281441.db2.gz UVMHKNOMRGEMLC-ZXFHETKHSA-N 1 0 99.133 -0.410 50 0 in-vitro ABAARO [NH3+][C@]1(CO)CN2CCC1CC2 90225650 169282063 /nfs/dbraw/zinc/28/20/63/169282063.db2.gz CLQDUVFIFVNYKZ-QMMMGPOBSA-N 1 0 156.229 -0.598 50 0 in-vitro ABAARO [NH3+][C@]1(CO)CCSC1 38124433 169282140 /nfs/dbraw/zinc/28/21/40/169282140.db2.gz OSUHGXZSRGRNTI-YFKPBYRVSA-N 1 0 133.216 -0.187 50 0 ABAARO [NH3+][C@]1(CO)CCOC1 70993417 169282238 /nfs/dbraw/zinc/28/22/38/169282238.db2.gz OJPSWNKHXFWIQJ-YFKPBYRVSA-N 1 0 117.148 -0.904 50 0 in-vitro ABAARO Nc1cc(N)[nH+]c(SCCO)n1 41042257 169287265 /nfs/dbraw/zinc/28/72/65/169287265.db2.gz DGFCJVORKSAERE-UHFFFAOYSA-N 1 0 186.240 -0.275 50 0 ABAARO Nc1cc(N)c(N)c[nH+]1 38530091 169287698 /nfs/dbraw/zinc/28/76/98/169287698.db2.gz CZIIDUIQNLSXOJ-UHFFFAOYSA-N 1 0 124.147 -0.172 50 0 in-vitro ABAARO Nc1cc(N)c(N)[nH+]c1N 51129950 169287954 /nfs/dbraw/zinc/28/79/54/169287954.db2.gz IAYUQKZZQKUOFL-UHFFFAOYSA-N 1 0 139.162 -0.590 50 0 ABAARO Nc1ccc([C@H](O)[C@@H]([NH3+])CO)cc1 519806 169293535 /nfs/dbraw/zinc/29/35/35/169293535.db2.gz HOSHJSFGXZIFCZ-IUCAKERBSA-N 1 0 182.223 -0.378 50 0 biogenic,in-vitro ABAARO Nc1ccc([C@@H](O)[C@@H]([NH3+])CO)cc1 6079889 169293590 /nfs/dbraw/zinc/29/35/90/169293590.db2.gz HOSHJSFGXZIFCZ-DTWKUNHWSA-N 1 0 182.223 -0.378 50 0 ABAARO Nc1ccc([C@H](O)[C@H]([NH3+])CO)cc1 6079886 169293899 /nfs/dbraw/zinc/29/38/99/169293899.db2.gz HOSHJSFGXZIFCZ-BDAKNGLRSA-N 1 0 182.223 -0.378 50 0 ABAARO Nc1ccc([C@@H](O)[C@H]([NH3+])CO)cc1 6079887 169294169 /nfs/dbraw/zinc/29/41/69/169294169.db2.gz HOSHJSFGXZIFCZ-RKDXNWHRSA-N 1 0 182.223 -0.378 50 0 ABAARO Nc1cc[nH+]c(N)n1 1661391 169299189 /nfs/dbraw/zinc/29/91/89/169299189.db2.gz YAAWASYJIRZXSZ-UHFFFAOYSA-N 1 0 110.120 -0.359 50 0 in-vitro ABAARO Nc1cc[nH+]c(N)c1N 40448583 169299580 /nfs/dbraw/zinc/29/95/80/169299580.db2.gz APXBXAJWVZTKSE-UHFFFAOYSA-N 1 0 124.147 -0.172 50 0 in-vitro ABAARO Nc1c[nH+]c(N)c(N)c1 21985591 169301906 /nfs/dbraw/zinc/30/19/06/169301906.db2.gz MZAKJBZFJUUHGA-UHFFFAOYSA-N 1 0 124.147 -0.172 50 0 in-vitro ABAARO Nc1c[nH+]c2n1CCNC2 26039411 169302155 /nfs/dbraw/zinc/30/21/55/169302155.db2.gz FRJZGCSXZSKQLZ-UHFFFAOYSA-N 1 0 138.174 -0.432 50 0 ABAARO Nc1c[nH+]cc(N)c1N 4829388 169302485 /nfs/dbraw/zinc/30/24/85/169302485.db2.gz UIQHHOMREHEPJX-UHFFFAOYSA-N 1 0 124.147 -0.172 50 0 in-vitro ABAARO Nc1n[nH]c2c1C[NH2+]C2 22172100 169303586 /nfs/dbraw/zinc/30/35/86/169303586.db2.gz KVRUYJRLTMIRKL-UHFFFAOYSA-N 1 0 124.147 -0.405 50 0 ABAARO Nc1cn[nH+]cc1N 34251112 169303640 /nfs/dbraw/zinc/30/36/40/169303640.db2.gz CYCNSKOONFXROI-UHFFFAOYSA-N 1 0 110.120 -0.359 50 0 in-vitro ABAARO Nc1nc(N)nc(C2CC[NH2+]CC2)n1 15442151 169305506 /nfs/dbraw/zinc/30/55/06/169305506.db2.gz MRQNGLFOTUOBAB-UHFFFAOYSA-N 1 0 194.242 -0.497 50 0 ABAARO Nc1nc(N)c2c(n1)CC[NH2+]C2 20286064 169305799 /nfs/dbraw/zinc/30/57/99/169305799.db2.gz IATHNVFSNNUOPD-UHFFFAOYSA-N 1 0 165.200 -0.713 50 0 ABAARO Nc1nc(NC2CC2)nc(N)[nH+]1 1239 169306099 /nfs/dbraw/zinc/30/60/99/169306099.db2.gz LVQDKIWDGQRHTE-UHFFFAOYSA-N 1 0 166.188 -0.390 50 0 endogenous,world ABAARO Nc1nc([C@@H]2CCC[NH2+]2)cc(=O)[nH]1 74303746 169306338 /nfs/dbraw/zinc/30/63/38/169306338.db2.gz ZAVSYFWTAONJOE-YFKPBYRVSA-N 1 0 180.211 -0.223 50 0 ABAARO Nc1n[nH]c([C@H]2CCC[NH2+]C2)n1 41050713 169306563 /nfs/dbraw/zinc/30/65/63/169306563.db2.gz SQCLUGZMWMTPEY-YFKPBYRVSA-N 1 0 167.216 -0.146 50 0 ABAARO Nc1n[nH]c([C@@H]2CCC[NH2+]C2)n1 41050714 169306918 /nfs/dbraw/zinc/30/69/18/169306918.db2.gz SQCLUGZMWMTPEY-RXMQYKEDSA-N 1 0 167.216 -0.146 50 0 ABAARO Nc1nc([C@H]2CCC[NH2+]2)cc(=O)[nH]1 238598916 169306933 /nfs/dbraw/zinc/30/69/33/169306933.db2.gz ZAVSYFWTAONJOE-RXMQYKEDSA-N 1 0 180.211 -0.223 50 0 ABAARO Nc1n[nH]c([C@@H]2CC[NH2+]C2)n1 62132670 169306973 /nfs/dbraw/zinc/30/69/73/169306973.db2.gz PUSXMVRYMKLKFB-SCSAIBSYSA-N 1 0 153.189 -0.536 50 0 ABAARO Nc1n[nH]c([C@H]2CC[NH2+]C2)n1 62132671 169306998 /nfs/dbraw/zinc/30/69/98/169306998.db2.gz PUSXMVRYMKLKFB-BYPYZUCNSA-N 1 0 153.189 -0.536 50 0 ABAARO Nc1nc(C2C[NH2+]C2)cc(=O)[nH]1 72343457 169307375 /nfs/dbraw/zinc/30/73/75/169307375.db2.gz SINUUAOFADVMGW-UHFFFAOYSA-N 1 0 166.184 -0.549 50 0 ABAARO Nc1nccc(C2C[NH2+]C2)n1 72344475 169308457 /nfs/dbraw/zinc/30/84/57/169308457.db2.gz AIPFQNRTPRQSBZ-UHFFFAOYSA-N 1 0 150.185 -0.254 50 0 ABAARO Nc1nc(N)c(N)c[nH+]1 8294936 169308479 /nfs/dbraw/zinc/30/84/79/169308479.db2.gz CSNFMBGHUOSBFU-UHFFFAOYSA-N 1 0 125.135 -0.777 50 0 in-vitro ABAARO Nc1[nH]cc[nH+]1 17380534 169308672 /nfs/dbraw/zinc/30/86/72/169308672.db2.gz DEPDDPLQZYCHOH-UHFFFAOYSA-N 1 0 83.094 -0.008 50 0 in-vitro ABAARO Nc1ncc2c(n1)CC[C@H]([NH3+])C2 13012588 169309247 /nfs/dbraw/zinc/30/92/47/169309247.db2.gz KXBJGRDEMICURJ-LURJTMIESA-N 1 0 164.212 -0.125 50 0 in-vitro ABAARO Nc1ncc2c(n1)CC[C@@H]([NH3+])C2 13012587 169309400 /nfs/dbraw/zinc/30/94/00/169309400.db2.gz KXBJGRDEMICURJ-ZCFIWIBFSA-N 1 0 164.212 -0.125 50 0 in-vitro ABAARO Nc1nc[nH+]c(N)c1N 967361 169309658 /nfs/dbraw/zinc/30/96/58/169309658.db2.gz MPNBXFXEMHPGTK-UHFFFAOYSA-N 1 0 125.135 -0.777 50 0 in-vitro ABAARO Nc1n[nH]c(CN2CCC([NH3+])CC2)n1 253495857 169310771 /nfs/dbraw/zinc/31/07/71/169310771.db2.gz TUHFZBRXDANXQQ-UHFFFAOYSA-N 1 0 196.258 -0.690 50 0 ABAARO Nc1n[nH]c(C2CC[NH2+]CC2)n1 41050692 169311073 /nfs/dbraw/zinc/31/10/73/169311073.db2.gz CZJWKONMXKVEBV-UHFFFAOYSA-N 1 0 167.216 -0.146 50 0 in-vitro ABAARO Nc1nncn1C1CC[NH2+]CC1 225696921 169311126 /nfs/dbraw/zinc/31/11/26/169311126.db2.gz ZNDASJMPXZDJPJ-UHFFFAOYSA-N 1 0 167.216 -0.215 50 0 ABAARO Nc1onc2c1C[NH2+]CC2 26051317 169311801 /nfs/dbraw/zinc/31/18/01/169311801.db2.gz BMRJCVVNLHTLTB-UHFFFAOYSA-N 1 0 139.158 -0.098 50 0 ABAARO Nc1nsc(N2CC[NH2+]CC2)n1 74941886 169312225 /nfs/dbraw/zinc/31/22/25/169312225.db2.gz KUHWHTNUSQJVKP-UHFFFAOYSA-N 1 0 185.256 -0.470 50 0 ABAARO O=C(C1CC1)[C@@H]1C[NH2+]CCO1 17766662 169315970 /nfs/dbraw/zinc/31/59/70/169315970.db2.gz DKYJGCAZSUHWLE-ZETCQYMHSA-N 1 0 155.197 -0.046 50 0 ABAARO O=C(C1CC1)[C@H]1C[NH2+]CCO1 17766665 169315973 /nfs/dbraw/zinc/31/59/73/169315973.db2.gz DKYJGCAZSUHWLE-SSDOTTSWSA-N 1 0 155.197 -0.046 50 0 ABAARO O=C(C1CC1)N1CC[NH2+]CC1 2586030 169316641 /nfs/dbraw/zinc/31/66/41/169316641.db2.gz KIALFUYSJAAJSU-UHFFFAOYSA-N 1 0 154.213 -0.172 50 0 in-vitro ABAARO O=C(C1CC[NH2+]CC1)N1CC[C@@H](O)C1 42783729 169316835 /nfs/dbraw/zinc/31/68/35/169316835.db2.gz OPJVQJJBAHKDRG-SECBINFHSA-N 1 0 198.266 -0.421 50 0 ABAARO O=C(C1C[NH2+]C1)N1CCOCC1 19685986 169317132 /nfs/dbraw/zinc/31/71/32/169317132.db2.gz BMMPKTKNBPAPBA-UHFFFAOYSA-N 1 0 170.212 -0.935 50 0 in-vitro ABAARO O=C(C1C[NH2+]C1)N1CCC1 23887273 169317300 /nfs/dbraw/zinc/31/73/00/169317300.db2.gz GVMHFLKYUIUXIZ-UHFFFAOYSA-N 1 0 140.186 -0.562 50 0 in-vitro ABAARO O=C(C1CC[NH2+]CC1)N1CCOCC1 4253242 169317310 /nfs/dbraw/zinc/31/73/10/169317310.db2.gz UVDVXQHUTBCRKT-UHFFFAOYSA-N 1 0 198.266 -0.155 50 0 in-vitro ABAARO O=C(C1CC[NH2+]CC1)N1CC[C@H](O)C1 42783728 169317426 /nfs/dbraw/zinc/31/74/26/169317426.db2.gz OPJVQJJBAHKDRG-VIFPVBQESA-N 1 0 198.266 -0.421 50 0 ABAARO O=C(C1CCOCC1)N1CC[NH2+]CC1 20248648 169317618 /nfs/dbraw/zinc/31/76/18/169317618.db2.gz MVYQRGATQMOHCN-UHFFFAOYSA-N 1 0 198.266 -0.155 50 0 in-vitro ABAARO O=C(C1C[NH2+]C1)N1CCCC1 83428618 169317642 /nfs/dbraw/zinc/31/76/42/169317642.db2.gz TZRHCQBOULTJMP-UHFFFAOYSA-N 1 0 154.213 -0.172 50 0 ABAARO O=C(CCN1CC[NH2+]CC1)NC1CC1 20270003 169318102 /nfs/dbraw/zinc/31/81/02/169318102.db2.gz ZVHAAJDZSKLUOM-UHFFFAOYSA-N 1 0 197.282 -0.440 50 0 in-vitro ABAARO O=C(CN1CC[NH2+]CC1)N1CCCC1 19203146 169319976 /nfs/dbraw/zinc/31/99/76/169319976.db2.gz KYBCXTTWIOZBNR-UHFFFAOYSA-N 1 0 197.282 -0.486 50 0 in-vitro ABAARO O=C(CO)N1CCC[C@]2(CC[NH2+]C2)C1 67490101 169320437 /nfs/dbraw/zinc/32/04/37/169320437.db2.gz WLLKNEWSSQFMDI-SNVBAGLBSA-N 1 0 198.266 -0.419 50 0 ABAARO O=C(CN1CC[NH2+]CC1)NC1CC1 19976547 169320481 /nfs/dbraw/zinc/32/04/81/169320481.db2.gz PSGKMZFJVPGLJH-UHFFFAOYSA-N 1 0 183.255 -0.830 50 0 in-vitro ABAARO O=C(CO)N1CCC[C@@]2(CC[NH2+]C2)C1 67490099 169320669 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198.266 -0.375 50 0 ABAARO O=C(NC1CC1)N[C@H]1CC[NH2+]C1 54457054 169326362 /nfs/dbraw/zinc/32/63/62/169326362.db2.gz SSEXQHZFHRJYNW-ZETCQYMHSA-N 1 0 169.228 -0.190 50 0 in-vitro ABAARO O=C(NC1CC1)[C@H]1CC[NH2+]C1 62112021 169326369 /nfs/dbraw/zinc/32/63/69/169326369.db2.gz OFJJQALCJRIDEX-LURJTMIESA-N 1 0 154.213 -0.126 50 0 ABAARO O=C(NC1CC1)N[C@@H]1CC[NH2+]C1 54457052 169326381 /nfs/dbraw/zinc/32/63/81/169326381.db2.gz SSEXQHZFHRJYNW-SSDOTTSWSA-N 1 0 169.228 -0.190 50 0 in-vitro ABAARO O=C(NC1C[NH2+]C1)C1CCC1 42784319 169326971 /nfs/dbraw/zinc/32/69/71/169326971.db2.gz OEPQLGXNHWNVRG-UHFFFAOYSA-N 1 0 154.213 -0.126 50 0 in-vitro ABAARO O=C(NC1C[NH2+]C1)C1CC1 20975237 169327172 /nfs/dbraw/zinc/32/71/72/169327172.db2.gz AEHACUVQIAXZPV-UHFFFAOYSA-N 1 0 140.186 -0.516 50 0 in-vitro ABAARO O=C(NCCCO)[C@@H]1CCC[NH2+]C1 2524712 169327814 /nfs/dbraw/zinc/32/78/14/169327814.db2.gz HAFLYGPOCOJZEQ-MRVPVSSYSA-N 1 0 186.255 -0.515 50 0 in-vitro ABAARO O=C(NCCCO)[C@@H]1CCC[NH2+]1 36984182 169327888 /nfs/dbraw/zinc/32/78/88/169327888.db2.gz NQLUCEBSEPFIAM-ZETCQYMHSA-N 1 0 172.228 -0.763 50 0 ABAARO O=C(NCCCO)[C@@H]1CCCC[NH2+]1 37468723 169327956 /nfs/dbraw/zinc/32/79/56/169327956.db2.gz DHGNKPCWMQTANW-QMMMGPOBSA-N 1 0 186.255 -0.373 50 0 ABAARO O=C(NCCCO)C1CC[NH2+]CC1 21952968 169328017 /nfs/dbraw/zinc/32/80/17/169328017.db2.gz SIWNVIUTLKFASK-UHFFFAOYSA-N 1 0 186.255 -0.515 50 0 in-vitro ABAARO O=C(NCC1CC1)C1C[NH2+]C1 19685992 169328109 /nfs/dbraw/zinc/32/81/09/169328109.db2.gz LNCXYDXLDIQDCH-UHFFFAOYSA-N 1 0 154.213 -0.268 50 0 ABAARO O=C(NCCO)C1CC[NH2+]CC1 2576113 169328552 /nfs/dbraw/zinc/32/85/52/169328552.db2.gz SGUNZEMSKPUFDM-UHFFFAOYSA-N 1 0 172.228 -0.906 50 0 in-vitro ABAARO O=C(NCCCO)[C@H]1CCCC[NH2+]1 37468725 169328605 /nfs/dbraw/zinc/32/86/05/169328605.db2.gz DHGNKPCWMQTANW-MRVPVSSYSA-N 1 0 186.255 -0.373 50 0 ABAARO O=C(NCCN1CC[NH2+]CC1)C1CC1 19680709 169328672 /nfs/dbraw/zinc/32/86/72/169328672.db2.gz IIRBLMGCFSEUGI-UHFFFAOYSA-N 1 0 197.282 -0.582 50 0 ABAARO O=C(NCCO)[C@H]1CCCC[NH2+]1 37468785 169328841 /nfs/dbraw/zinc/32/88/41/169328841.db2.gz AFVCAFBTXQKZNY-SSDOTTSWSA-N 1 0 172.228 -0.763 50 0 ABAARO O=C(NCCCO)[C@H]1CCC[NH2+]1 36984181 169328846 /nfs/dbraw/zinc/32/88/46/169328846.db2.gz NQLUCEBSEPFIAM-SSDOTTSWSA-N 1 0 172.228 -0.763 50 0 ABAARO O=C(NCCO)[C@@H]1CCC[NH2+]C1 2576112 169328987 /nfs/dbraw/zinc/32/89/87/169328987.db2.gz RFPHDGCQINZWOO-SSDOTTSWSA-N 1 0 172.228 -0.906 50 0 in-vitro ABAARO O=C(NCCO)[C@@H]1CCCC[NH2+]1 36404359 169329065 /nfs/dbraw/zinc/32/90/65/169329065.db2.gz AFVCAFBTXQKZNY-ZETCQYMHSA-N 1 0 172.228 -0.763 50 0 ABAARO O=C(NCCCO)[C@H]1CCC[NH2+]C1 15440421 169329278 /nfs/dbraw/zinc/32/92/78/169329278.db2.gz HAFLYGPOCOJZEQ-QMMMGPOBSA-N 1 0 186.255 -0.515 50 0 in-vitro ABAARO O=C(NCCO)[C@H]1CCC[NH2+]C1 4270059 169329321 /nfs/dbraw/zinc/32/93/21/169329321.db2.gz RFPHDGCQINZWOO-ZETCQYMHSA-N 1 0 172.228 -0.906 50 0 in-vitro ABAARO O=C(N[C@@H]1CC[NH2+]C1)C1CC1 36286966 169331258 /nfs/dbraw/zinc/33/12/58/169331258.db2.gz GYLHKTDJFVODCT-SSDOTTSWSA-N 1 0 154.213 -0.126 50 0 ABAARO O=C(N[C@H]1CC[NH2+]C1)C1CC1 36286967 169332256 /nfs/dbraw/zinc/33/22/56/169332256.db2.gz GYLHKTDJFVODCT-ZETCQYMHSA-N 1 0 154.213 -0.126 50 0 ABAARO O=C(Nc1cn[nH]c1)[C@H]1CC[NH2+]C1 62112866 169333501 /nfs/dbraw/zinc/33/35/01/169333501.db2.gz DWRDTRORMGVBGU-LURJTMIESA-N 1 0 180.211 -0.042 50 0 ABAARO O=C(Nc1cn[nH]c1)[C@@H]1CC[NH2+]C1 62112865 169333748 /nfs/dbraw/zinc/33/37/48/169333748.db2.gz DWRDTRORMGVBGU-ZCFIWIBFSA-N 1 0 180.211 -0.042 50 0 ABAARO O=C([O-])C1C[NH+](C2CC[NH2+]CC2)C1 39952118 169336903 /nfs/dbraw/zinc/33/69/03/169336903.db2.gz PFPIPZKTEPDMFG-UHFFFAOYSA-N 1 0 184.239 -0.245 50 0 ABAARO O=C([O-])CC[N@@H+]1CCC[NH2+]CC1 20286763 169338708 /nfs/dbraw/zinc/33/87/08/169338708.db2.gz TZKGUPADPXLVQP-UHFFFAOYSA-N 1 0 172.228 -0.244 50 0 ABAARO O=C([O-])CC[NH2+]C1CC[NH2+]CC1 38040825 169338769 /nfs/dbraw/zinc/33/87/69/169338769.db2.gz AKTSNAIWKQOUPJ-UHFFFAOYSA-N 1 0 172.228 -0.197 50 0 ABAARO O=C([O-])C[N@@H+]1CCC[NH2+]CC1 35676556 169340736 /nfs/dbraw/zinc/34/07/36/169340736.db2.gz XORVJCHDZRIULZ-UHFFFAOYSA-N 1 0 158.201 -0.634 50 0 in-vitro ABAARO O=C([O-])C[NH2+]C1CC[NH2+]CC1 38040814 169341039 /nfs/dbraw/zinc/34/10/39/169341039.db2.gz GMYSPKJLZSKGSC-UHFFFAOYSA-N 1 0 158.201 -0.587 50 0 in-vitro ABAARO O=C([O-])[C@@H]1C[NH2+]CCC[NH2+]1 140524529 169348600 /nfs/dbraw/zinc/34/86/00/169348600.db2.gz QDUYMBPAVCCAMO-YFKPBYRVSA-N 1 0 144.174 -0.978 50 0 ABAARO O=C([O-])[C@H]1CCCN1[C@H]1CC[NH2+]C1 101271659 169351512 /nfs/dbraw/zinc/35/15/12/169351512.db2.gz LQAKNSJXZVNHPI-JGVFFNPUSA-N 1 0 184.239 -0.103 50 0 ABAARO O=C([O-])[C@H]1CCCN1[C@@H]1CC[NH2+]C1 47844137 169352270 /nfs/dbraw/zinc/35/22/70/169352270.db2.gz LQAKNSJXZVNHPI-HTQZYQBOSA-N 1 0 184.239 -0.103 50 0 ABAARO [NH3+]C[C@H]1COC2(CCOCC2)O1 20264057 169217089 /nfs/dbraw/zinc/21/70/89/169217089.db2.gz MIMPOMSJCKJTOK-ZETCQYMHSA-N 1 0 173.212 -0.133 50 0 in-vitro ABAARO [NH3+]C[C@H]1COCCO1 874073 169217105 /nfs/dbraw/zinc/21/71/05/169217105.db2.gz PREOONMJIVUPMI-YFKPBYRVSA-N 1 0 117.148 -0.640 50 0 in-vitro ABAARO [NH3+]C[C@H]1C[C@H](O)C1 100401865 169217218 /nfs/dbraw/zinc/21/72/18/169217218.db2.gz KOAINJWHBAJGSO-SYDPRGILSA-N 1 0 101.149 -0.284 50 0 ABAARO [NH3+]C[C@H]1COCO1 34732439 169217394 /nfs/dbraw/zinc/21/73/94/169217394.db2.gz NJYBVFSXBDLXHH-BYPYZUCNSA-N 1 0 103.121 -0.682 50 0 ABAARO [NH3+]C[C@H]1COC(=O)C1 90396951 169217419 /nfs/dbraw/zinc/21/74/19/169217419.db2.gz JVURSDGVOVZEPI-BYPYZUCNSA-N 1 0 115.132 -0.492 50 0 ABAARO [NH3+]C[C@H]1CN(C2CC2)C(=O)O1 19668847 169217596 /nfs/dbraw/zinc/21/75/96/169217596.db2.gz BORRTRURHQMHPC-LURJTMIESA-N 1 0 156.185 -0.072 50 0 ABAARO [NH3+]C[C@H]1CNC(=O)C1 20418148 169217607 /nfs/dbraw/zinc/21/76/07/169217607.db2.gz TXFBWVRKVAEOPA-BYPYZUCNSA-N 1 0 114.148 -0.919 50 0 in-vitro ABAARO [NH3+]C[C@H]1CSCCN1 34069364 169217621 /nfs/dbraw/zinc/21/76/21/169217621.db2.gz XQQOTDHTMBHKRA-YFKPBYRVSA-N 1 0 132.232 -0.350 50 0 in-vitro ABAARO [NH3+]C[C@H]1C[C@H]1CO 34135309 169217775 /nfs/dbraw/zinc/21/77/75/169217775.db2.gz CVFJLNNLCHRICT-UHNVWZDZSA-N 1 0 101.149 -0.427 50 0 ABAARO [NH3+]C[C@H]1CNC(=O)O1 38995455 169217802 /nfs/dbraw/zinc/21/78/02/169217802.db2.gz HUHZAMBLEKHDBP-VKHMYHEASA-N 1 0 116.120 -0.947 50 0 in-vitro ABAARO O=C([O-])[C@H]1C[NH2+]CCC[NH2+]1 140524710 169353988 /nfs/dbraw/zinc/35/39/88/169353988.db2.gz QDUYMBPAVCCAMO-RXMQYKEDSA-N 1 0 144.174 -0.978 50 0 ABAARO O=C([C@@H]1CCCC[NH2+]1)N1CC[C@H](O)C1 42783716 169361367 /nfs/dbraw/zinc/36/13/67/169361367.db2.gz LZIIQMRPTHYOIT-IUCAKERBSA-N 1 0 198.266 -0.278 50 0 ABAARO O=C([C@@H]1CCCO1)N1CCC[NH2+]CC1 12343451 169361400 /nfs/dbraw/zinc/36/14/00/169361400.db2.gz ISSPTTIRJJAKRE-VIFPVBQESA-N 1 0 198.266 -0.013 50 0 in-vitro ABAARO O=C([C@@H]1CCC[NH2+]C1)N1CC[C@@H](O)C1 42783725 169361424 /nfs/dbraw/zinc/36/14/24/169361424.db2.gz DFEGQUOCWVTDEL-RKDXNWHRSA-N 1 0 198.266 -0.421 50 0 ABAARO O=C([C@@H]1CCCC[NH2+]1)N1CCOCC1 4287488 169361426 /nfs/dbraw/zinc/36/14/26/169361426.db2.gz OXNWJJRVNZDSHB-VIFPVBQESA-N 1 0 198.266 -0.013 50 0 in-vitro ABAARO O=C([C@H]1CCC[NH2+]C1)N1CCOCC1 4312779 169361527 /nfs/dbraw/zinc/36/15/27/169361527.db2.gz GPAQRKAOFPLUCJ-VIFPVBQESA-N 1 0 198.266 -0.155 50 0 in-vitro ABAARO O=C([C@H]1CCC[NH2+]C1)N1CC[C@H](O)C1 42783722 169361596 /nfs/dbraw/zinc/36/15/96/169361596.db2.gz DFEGQUOCWVTDEL-IUCAKERBSA-N 1 0 198.266 -0.421 50 0 ABAARO O=C([C@@H]1CCC[NH2+]1)N1CC[C@H](O)C1 42783711 169361655 /nfs/dbraw/zinc/36/16/55/169361655.db2.gz RWHGKMOKYJLVCS-YUMQZZPRSA-N 1 0 184.239 -0.668 50 0 ABAARO O=C([C@@H]1C[NH2+]CCO1)N1CCCCC1 19686012 169361656 /nfs/dbraw/zinc/36/16/56/169361656.db2.gz UQTPVQZIFXAGPT-VIFPVBQESA-N 1 0 198.266 -0.013 50 0 ABAARO O=C([C@H]1CCC[NH2+]C1)N1CC[C@@H](O)C1 42783724 169361669 /nfs/dbraw/zinc/36/16/69/169361669.db2.gz DFEGQUOCWVTDEL-DTWKUNHWSA-N 1 0 198.266 -0.421 50 0 ABAARO O=C([C@H]1CCCC[NH2+]1)N1CC[C@@H](O)C1 42783719 169361788 /nfs/dbraw/zinc/36/17/88/169361788.db2.gz LZIIQMRPTHYOIT-RKDXNWHRSA-N 1 0 198.266 -0.278 50 0 ABAARO O=C([C@H]1CCC[NH2+]1)N1CCC(O)CC1 19411475 169361832 /nfs/dbraw/zinc/36/18/32/169361832.db2.gz KPRAGXJHLYLVCP-SECBINFHSA-N 1 0 198.266 -0.278 50 0 ABAARO O=C([C@@H]1CCC[NH2+]1)N1CCC(O)CC1 19411473 169361923 /nfs/dbraw/zinc/36/19/23/169361923.db2.gz KPRAGXJHLYLVCP-VIFPVBQESA-N 1 0 198.266 -0.278 50 0 ABAARO O=C([C@@H]1CCC[NH2+]C1)N1CC[C@H](O)C1 42783723 169362046 /nfs/dbraw/zinc/36/20/46/169362046.db2.gz DFEGQUOCWVTDEL-BDAKNGLRSA-N 1 0 198.266 -0.421 50 0 ABAARO O=C([C@@H]1CCC[NH2+]1)N1CCOCC1 4298631 169362057 /nfs/dbraw/zinc/36/20/57/169362057.db2.gz PKXDNQMIUVUJGQ-QMMMGPOBSA-N 1 0 184.239 -0.403 50 0 in-vitro ABAARO O=C([C@@H]1CCCO1)N1CC[NH2+]CC1 19230168 169362103 /nfs/dbraw/zinc/36/21/03/169362103.db2.gz UKESBLFBQANJHH-QMMMGPOBSA-N 1 0 184.239 -0.403 50 0 in-vitro ABAARO O=C([C@H]1CCC[NH2+]1)N1CC[C@H](O)C1 42783710 169362158 /nfs/dbraw/zinc/36/21/58/169362158.db2.gz RWHGKMOKYJLVCS-JGVFFNPUSA-N 1 0 184.239 -0.668 50 0 ABAARO 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169362321 /nfs/dbraw/zinc/36/23/21/169362321.db2.gz RWHGKMOKYJLVCS-SFYZADRCSA-N 1 0 184.239 -0.668 50 0 ABAARO O=C([C@H]1CCCO1)N1CC[NH2+]CC1 19230169 169362567 /nfs/dbraw/zinc/36/25/67/169362567.db2.gz UKESBLFBQANJHH-MRVPVSSYSA-N 1 0 184.239 -0.403 50 0 in-vitro ABAARO O=C([C@H]1CCCO1)N1CCC[NH2+]CC1 12343450 169362984 /nfs/dbraw/zinc/36/29/84/169362984.db2.gz ISSPTTIRJJAKRE-SECBINFHSA-N 1 0 198.266 -0.013 50 0 in-vitro ABAARO O=C([C@H]1C[NH2+]CCO1)N1CCCCC1 19686014 169363219 /nfs/dbraw/zinc/36/32/19/169363219.db2.gz UQTPVQZIFXAGPT-SECBINFHSA-N 1 0 198.266 -0.013 50 0 ABAARO O=C(c1cnccn1)N1CC[NH2+]CC1 33432836 169364595 /nfs/dbraw/zinc/36/45/95/169364595.db2.gz XYIUHUJSAYIVAS-UHFFFAOYSA-N 1 0 192.222 -0.478 50 0 in-vitro ABAARO O=C1C=CC(=O)N1C1CC[NH2+]CC1 41054375 169366881 /nfs/dbraw/zinc/36/68/81/169366881.db2.gz WPBUISBVAWHLGC-UHFFFAOYSA-N 1 0 180.207 -0.337 50 0 ABAARO O=C1C=CC(=O)N1CC1CC[NH2+]CC1 44509314 169366985 /nfs/dbraw/zinc/36/69/85/169366985.db2.gz 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O=C1C[C@@H](O)CN1C1CC[NH2+]CC1 16698014 169380438 /nfs/dbraw/zinc/38/04/38/169380438.db2.gz HIQIXEFWDLTDED-MRVPVSSYSA-N 1 0 184.239 -0.668 50 0 in-vitro ABAARO O=C1C[C@@H]([NH2+]C2CCOCC2)C(=O)N1 102669849 169380707 /nfs/dbraw/zinc/38/07/07/169380707.db2.gz JWUOFDPKGFYRGJ-SSDOTTSWSA-N 1 0 198.222 -0.830 50 0 ABAARO O=C1C[C@@H]([NH+]2CCCC2)C(=O)N1 100616435 169380825 /nfs/dbraw/zinc/38/08/25/169380825.db2.gz MJCFVTJYDSSDSE-ZCFIWIBFSA-N 1 0 168.196 -0.503 50 0 in-vitro ABAARO O=C1C[C@@H]([NH+]2CCCCC2)C(=O)N1 39245623 169380884 /nfs/dbraw/zinc/38/08/84/169380884.db2.gz NAMHFEIQLBPVSS-SSDOTTSWSA-N 1 0 182.223 -0.113 50 0 ABAARO O=C1C[C@@H]2[NH2+]CCC[C@@H]2N1 84239702 169381434 /nfs/dbraw/zinc/38/14/34/169381434.db2.gz DXFSSDDPQPFJJG-WDSKDSINSA-N 1 0 140.186 -0.373 50 0 ABAARO O=C1C[C@@H]2CC[NH2+]C[C@@H]2N1 95761484 169381769 /nfs/dbraw/zinc/38/17/69/169381769.db2.gz YSUVLMSHGLDFDX-WDSKDSINSA-N 1 0 140.186 -0.516 50 0 ABAARO O=C1C[C@H]([NH2+]C2CC2)C(=O)N1 36853400 169381955 /nfs/dbraw/zinc/38/19/55/169381955.db2.gz VGBHFAYAICHQGC-YFKPBYRVSA-N 1 0 154.169 -0.847 50 0 in-vitro ABAARO O=C1C[C@H]([NH+]2CCCCC2)C(=O)N1 100783842 169382100 /nfs/dbraw/zinc/38/21/00/169382100.db2.gz NAMHFEIQLBPVSS-ZETCQYMHSA-N 1 0 182.223 -0.113 50 0 ABAARO O=C1C[C@H]([NH2+]C2CCOCC2)C(=O)N1 36853692 169382507 /nfs/dbraw/zinc/38/25/07/169382507.db2.gz JWUOFDPKGFYRGJ-ZETCQYMHSA-N 1 0 198.222 -0.830 50 0 ABAARO O=C1C[C@H](O)CN1C1CC[NH2+]CC1 16698012 169382581 /nfs/dbraw/zinc/38/25/81/169382581.db2.gz HIQIXEFWDLTDED-QMMMGPOBSA-N 1 0 184.239 -0.668 50 0 in-vitro ABAARO O=C1C[C@@]2(CC[NH2+]C2)CN1 59570422 169382632 /nfs/dbraw/zinc/38/26/32/169382632.db2.gz WIGUNJUDINBXPD-SSDOTTSWSA-N 1 0 140.186 -0.514 50 0 in-vitro ABAARO O=C1C[C@@]2(CCC[NH2+]C2)CN1 71790719 169382705 /nfs/dbraw/zinc/38/27/05/169382705.db2.gz BBJZOKHHRARXIG-MRVPVSSYSA-N 1 0 154.213 -0.124 50 0 in-vitro ABAARO O=C1C[C@H]([NH+]2CCCC2)C(=O)N1 57218455 169382712 /nfs/dbraw/zinc/38/27/12/169382712.db2.gz MJCFVTJYDSSDSE-LURJTMIESA-N 1 0 168.196 -0.503 50 0 in-vitro ABAARO O=C1C[C@H]2CC[C@@H](CN1)[NH2+]2 38343328 169383258 /nfs/dbraw/zinc/38/32/58/169383258.db2.gz OJDDWFBNQVXOPZ-RITPCOANSA-N 1 0 140.186 -0.373 50 0 in-vitro ABAARO O=C1C[C@]2(CCC[NH2+]C2)CN1 71790720 169383317 /nfs/dbraw/zinc/38/33/17/169383317.db2.gz BBJZOKHHRARXIG-QMMMGPOBSA-N 1 0 154.213 -0.124 50 0 in-vitro ABAARO O=C1C[C@]2(CC[NH2+]C2)CN1 59570421 169383433 /nfs/dbraw/zinc/38/34/33/169383433.db2.gz WIGUNJUDINBXPD-ZETCQYMHSA-N 1 0 140.186 -0.514 50 0 in-vitro ABAARO O=C1NCCC[C@@H]2C[NH2+]C[C@H]12 72233216 169384603 /nfs/dbraw/zinc/38/46/03/169384603.db2.gz LCLUYQNFUBORRX-RQJHMYQMSA-N 1 0 154.213 -0.268 50 0 ABAARO O=C1NC2(CC[NH2+]CC2)CO1 83137889 169384802 /nfs/dbraw/zinc/38/48/02/169384802.db2.gz HEFDAMYVQYIFOH-UHFFFAOYSA-N 1 0 156.185 -0.152 50 0 in-vitro ABAARO O=C1NCC12CC[NH2+]CC2 95080170 169384900 /nfs/dbraw/zinc/38/49/00/169384900.db2.gz ZSJNNIPCNKKLHD-UHFFFAOYSA-N 1 0 140.186 -0.514 50 0 in-vitro ABAARO O=C1NCCCC[C@@H]1N1CC[NH2+]CC1 19811481 169384998 /nfs/dbraw/zinc/38/49/98/169384998.db2.gz WZIITQROMQTOAB-VIFPVBQESA-N 1 0 197.282 -0.440 50 0 in-vitro ABAARO O=C1NCC2(CC[NH2+]CC2)O1 14087 169385042 /nfs/dbraw/zinc/38/50/42/169385042.db2.gz LQGLKWIXYWZNGB-UHFFFAOYSA-N 1 0 156.185 -0.152 50 0 in-vitro ABAARO O=C1NCCC[C@@]12CC[NH2+]C2 76590133 169385048 /nfs/dbraw/zinc/38/50/48/169385048.db2.gz UJTBOKGNQHUCRZ-QMMMGPOBSA-N 1 0 154.213 -0.124 50 0 ABAARO O=C1NCCC12CC[NH2+]CC2 2391737 169385055 /nfs/dbraw/zinc/38/50/55/169385055.db2.gz HHIOFHJYOIVJJK-UHFFFAOYSA-N 1 0 154.213 -0.124 50 0 in-vitro ABAARO O=C1NCCC[N@@H+]2CCC[C@H]12 39115563 169385173 /nfs/dbraw/zinc/38/51/73/169385173.db2.gz XODXWMXYGYWAQL-SSDOTTSWSA-N 1 0 154.213 -0.029 50 0 in-vitro ABAARO O=C1NCCC12C[NH2+]C2 76914618 169385271 /nfs/dbraw/zinc/38/52/71/169385271.db2.gz JAWNHGPWYMORFN-UHFFFAOYSA-N 1 0 126.159 -0.904 50 0 in-vitro ABAARO O=C1NCCC[C@@H]2C[NH2+]C[C@@H]12 72233218 169385361 /nfs/dbraw/zinc/38/53/61/169385361.db2.gz LCLUYQNFUBORRX-RNFRBKRXSA-N 1 0 154.213 -0.268 50 0 ABAARO O=C1NCC2(CC[NH2+]CC2)N1 1640491 169385372 /nfs/dbraw/zinc/38/53/72/169385372.db2.gz XLZONOPLKJMTSW-UHFFFAOYSA-N 1 0 155.201 -0.579 50 0 ABAARO O=C1NCC2(C[NH2+]C2)O1 238659792 169385446 /nfs/dbraw/zinc/38/54/46/169385446.db2.gz JOSUSMBJSISVHN-UHFFFAOYSA-N 1 0 128.131 -0.932 50 0 ABAARO O=C1NCCC[N@@H+]2CCC[C@@H]12 39115564 169385453 /nfs/dbraw/zinc/38/54/53/169385453.db2.gz XODXWMXYGYWAQL-ZETCQYMHSA-N 1 0 154.213 -0.029 50 0 in-vitro ABAARO O=C1NCCCC[C@H]1N1CC[NH2+]CC1 19811485 169385488 /nfs/dbraw/zinc/38/54/88/169385488.db2.gz WZIITQROMQTOAB-SECBINFHSA-N 1 0 197.282 -0.440 50 0 in-vitro ABAARO O=C1NCC[N@@H+]2CCC[C@H]12 254956 169385643 /nfs/dbraw/zinc/38/56/43/169385643.db2.gz JBIHMFNMKHDTEE-ZCFIWIBFSA-N 1 0 140.186 -0.419 50 0 in-vitro ABAARO O=C1NCCC[C@H]2C[NH2+]C[C@H]12 72233217 169385666 /nfs/dbraw/zinc/38/56/66/169385666.db2.gz LCLUYQNFUBORRX-BQBZGAKWSA-N 1 0 154.213 -0.268 50 0 ABAARO O=C1NCC[C@@H]2CC[NH2+]C[C@H]12 84233116 169385695 /nfs/dbraw/zinc/38/56/95/169385695.db2.gz GEYFJWIYTRNMTB-BQBZGAKWSA-N 1 0 154.213 -0.268 50 0 ABAARO O=C1NCC[C@@]12CC[NH2+]C2 76914613 169385707 /nfs/dbraw/zinc/38/57/07/169385707.db2.gz LPSIDWNZLCMXRO-SSDOTTSWSA-N 1 0 140.186 -0.514 50 0 in-vitro ABAARO O=C1NCC[C@@]12CCC[NH2+]C2 23508756 169385799 /nfs/dbraw/zinc/38/57/99/169385799.db2.gz KIMWNWBXVWTJDT-MRVPVSSYSA-N 1 0 154.213 -0.124 50 0 in-vitro ABAARO O=C1NCC[C@@]12CCC[NH2+]2 96675778 169385867 /nfs/dbraw/zinc/38/58/67/169385867.db2.gz KSQRQLBTULNMJS-ZETCQYMHSA-N 1 0 140.186 -0.372 50 0 in-vitro ABAARO O=C1NCCN1[C@@H]1CCC[NH2+]C1 38341998 169386038 /nfs/dbraw/zinc/38/60/38/169386038.db2.gz UTIBMAPIRONOEL-SSDOTTSWSA-N 1 0 169.228 -0.236 50 0 in-vitro ABAARO O=C1NCCN1C1CC[NH2+]CC1 19440524 169386140 /nfs/dbraw/zinc/38/61/40/169386140.db2.gz YMQKNCXIAQYUQU-UHFFFAOYSA-N 1 0 169.228 -0.236 50 0 in-vitro ABAARO O=C1NCCC[C@H]2C[NH2+]C[C@@H]12 72233219 169386145 /nfs/dbraw/zinc/38/61/45/169386145.db2.gz LCLUYQNFUBORRX-NKWVEPMBSA-N 1 0 154.213 -0.268 50 0 ABAARO O=C1NCCC[C@]12CC[NH2+]C2 76590135 169386155 /nfs/dbraw/zinc/38/61/55/169386155.db2.gz UJTBOKGNQHUCRZ-MRVPVSSYSA-N 1 0 154.213 -0.124 50 0 ABAARO O=C1NCC[C@@H]2C[NH2+]CCN12 39113456 169386188 /nfs/dbraw/zinc/38/61/88/169386188.db2.gz XMVKJWYTMHARMU-ZCFIWIBFSA-N 1 0 155.201 -0.627 50 0 in-vitro ABAARO O=C1NCC[C@@H]2CCC[NH2+][C@H]12 242437311 169386264 /nfs/dbraw/zinc/38/62/64/169386264.db2.gz BYGHYWQSVZRMPD-BQBZGAKWSA-N 1 0 154.213 -0.126 50 0 ABAARO O=C1NCC[C@@H]2CCC[NH2+][C@@H]12 242437312 169386478 /nfs/dbraw/zinc/38/64/78/169386478.db2.gz BYGHYWQSVZRMPD-NKWVEPMBSA-N 1 0 154.213 -0.126 50 0 ABAARO O=C1NCC[N@@H+]2CCC[C@@H]12 254952 169386599 /nfs/dbraw/zinc/38/65/99/169386599.db2.gz JBIHMFNMKHDTEE-LURJTMIESA-N 1 0 140.186 -0.419 50 0 in-vitro ABAARO O=C1NCCN1[C@H]1CCC[NH2+]C1 38341996 169386764 /nfs/dbraw/zinc/38/67/64/169386764.db2.gz UTIBMAPIRONOEL-ZETCQYMHSA-N 1 0 169.228 -0.236 50 0 in-vitro ABAARO O=C1NC[C@@]2(CCC[NH2+]C2)O1 67425219 169386905 /nfs/dbraw/zinc/38/69/05/169386905.db2.gz VKOPTINKXWMLIH-ZETCQYMHSA-N 1 0 156.185 -0.152 50 0 ABAARO O=C1NC[C@H]2C[NH2+]CC[C@@H]12 25877712 169386930 /nfs/dbraw/zinc/38/69/30/169386930.db2.gz XLHNWTSCXPCOMK-PHDIDXHHSA-N 1 0 140.186 -0.658 50 0 ABAARO O=C1NC[C@@H]2C[NH2+]CC[C@H]12 25877699 169387088 /nfs/dbraw/zinc/38/70/88/169387088.db2.gz XLHNWTSCXPCOMK-WDSKDSINSA-N 1 0 140.186 -0.658 50 0 ABAARO O=C1NC[C@H]2C[NH2+]CC[C@H]12 25877703 169387108 /nfs/dbraw/zinc/38/71/08/169387108.db2.gz XLHNWTSCXPCOMK-RITPCOANSA-N 1 0 140.186 -0.658 50 0 ABAARO O=C1NC[C@@H]2CC[NH2+][C@H]12 95742603 169387112 /nfs/dbraw/zinc/38/71/12/169387112.db2.gz OWUKCNLPZKSUSF-WHFBIAKZSA-N 1 0 126.159 -0.906 50 0 in-vitro ABAARO O=C1NCC[C@]12CCC[NH2+]2 96675779 169387140 /nfs/dbraw/zinc/38/71/40/169387140.db2.gz KSQRQLBTULNMJS-SSDOTTSWSA-N 1 0 140.186 -0.372 50 0 in-vitro ABAARO O=C1NCN2CCC1CC2 9484918 169387222 /nfs/dbraw/zinc/38/72/22/169387222.db2.gz AYCVROPXDAWLQR-UHFFFAOYSA-N 1 0 140.186 -0.214 50 0 ABAARO O=C1NCC[C@]12CCC[NH2+]C2 23508759 169387252 /nfs/dbraw/zinc/38/72/52/169387252.db2.gz KIMWNWBXVWTJDT-QMMMGPOBSA-N 1 0 154.213 -0.124 50 0 in-vitro ABAARO O=C1NCC[C@]12CC[NH2+]C2 100031109 169387326 /nfs/dbraw/zinc/38/73/26/169387326.db2.gz LPSIDWNZLCMXRO-ZETCQYMHSA-N 1 0 140.186 -0.514 50 0 in-vitro ABAARO O=C1NC[C@@H]2C[NH2+]CC[C@@H]12 25877708 169387376 /nfs/dbraw/zinc/38/73/76/169387376.db2.gz XLHNWTSCXPCOMK-NTSWFWBYSA-N 1 0 140.186 -0.658 50 0 ABAARO O=C1NC[C@@H]2C[NH2+]CC[C@H]2N1 82406650 169387442 /nfs/dbraw/zinc/38/74/42/169387442.db2.gz FDMCHLIWKHORRD-NTSWFWBYSA-N 1 0 155.201 -0.723 50 0 ABAARO O=C1NC[C@H]2[NH2+]CCC[C@@H]12 25877787 169387465 /nfs/dbraw/zinc/38/74/65/169387465.db2.gz CRYMABXXBCKOLG-PHDIDXHHSA-N 1 0 140.186 -0.516 50 0 ABAARO O=C1NCC[C@H]2C[NH2+]CCN12 39113455 169387469 /nfs/dbraw/zinc/38/74/69/169387469.db2.gz XMVKJWYTMHARMU-LURJTMIESA-N 1 0 155.201 -0.627 50 0 in-vitro ABAARO O=C1NC[C@H]2CC[NH2+]C[C@@H]12 20442539 169387515 /nfs/dbraw/zinc/38/75/15/169387515.db2.gz SXNMNJGBKPGDPH-PHDIDXHHSA-N 1 0 140.186 -0.658 50 0 ABAARO O=C1NCC[C@H]2CCC[NH2+][C@@H]12 242437313 169387553 /nfs/dbraw/zinc/38/75/53/169387553.db2.gz BYGHYWQSVZRMPD-RNFRBKRXSA-N 1 0 154.213 -0.126 50 0 ABAARO O=C1NC[C@]2(CCC[NH2+]C2)O1 67425218 169387636 /nfs/dbraw/zinc/38/76/36/169387636.db2.gz VKOPTINKXWMLIH-SSDOTTSWSA-N 1 0 156.185 -0.152 50 0 ABAARO O=C1NC[C@@H]2CC[NH2+]C[C@H]12 20442530 169387648 /nfs/dbraw/zinc/38/76/48/169387648.db2.gz SXNMNJGBKPGDPH-WDSKDSINSA-N 1 0 140.186 -0.658 50 0 in-vitro ABAARO O=C1NC[C@H]2CC[NH2+]C[C@H]12 20442533 169387706 /nfs/dbraw/zinc/38/77/06/169387706.db2.gz SXNMNJGBKPGDPH-RITPCOANSA-N 1 0 140.186 -0.658 50 0 ABAARO O=C1NCC[C@H]2CCC[NH2+][C@H]12 242437314 169387737 /nfs/dbraw/zinc/38/77/37/169387737.db2.gz BYGHYWQSVZRMPD-RQJHMYQMSA-N 1 0 154.213 -0.126 50 0 ABAARO O=C1NC[C@@H]2CC[NH2+]C[C@@H]12 20442536 169387805 /nfs/dbraw/zinc/38/78/05/169387805.db2.gz 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169389577 /nfs/dbraw/zinc/38/95/77/169389577.db2.gz JCJXPQUDQXMSLG-WHFBIAKZSA-N 1 0 142.158 -0.543 50 0 ABAARO O=C1N[C@@]2(CC[NH2+]C2)CO1 107324347 169389591 /nfs/dbraw/zinc/38/95/91/169389591.db2.gz KGMHCFJLIMETNO-ZCFIWIBFSA-N 1 0 142.158 -0.542 50 0 ABAARO O=C1N[C@]2(CC[NH2+]C2)CCO1 95628920 169389618 /nfs/dbraw/zinc/38/96/18/169389618.db2.gz XZZAMVXWXHQBDF-SSDOTTSWSA-N 1 0 156.185 -0.152 50 0 ABAARO O=C1N[C@H]2CC[NH2+]C[C@H]2O1 205682020 169389673 /nfs/dbraw/zinc/38/96/73/169389673.db2.gz JCJXPQUDQXMSLG-CRCLSJGQSA-N 1 0 142.158 -0.543 50 0 ABAARO O=C1N[C@@]2(CC[NH2+]C2)CCO1 95628919 169389799 /nfs/dbraw/zinc/38/97/99/169389799.db2.gz XZZAMVXWXHQBDF-ZETCQYMHSA-N 1 0 156.185 -0.152 50 0 ABAARO O=C1N[C@H]2CCC[C@@H]1C[NH2+]C2 20286452 169389875 /nfs/dbraw/zinc/38/98/75/169389875.db2.gz BWZHYLDHEREEEC-RQJHMYQMSA-N 1 0 154.213 -0.126 50 0 ABAARO O=C1OC2(CC2)[C@@H]2C[NH2+]CCN12 95642940 169390686 /nfs/dbraw/zinc/39/06/86/169390686.db2.gz JIHYCUMUQVIPLF-LURJTMIESA-N 1 0 168.196 -0.057 50 0 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/nfs/dbraw/zinc/42/33/65/169423365.db2.gz HGGSYYBLHPTFKL-ZCFIWIBFSA-N 1 0 145.202 -0.803 50 0 in-vitro ABAARO OCC1CC[NH2+]CC1 161414 169424123 /nfs/dbraw/zinc/42/41/23/169424123.db2.gz XBXHCBLBYQEYTI-UHFFFAOYSA-N 1 0 115.176 -0.022 50 0 in-vitro ABAARO OCC1C[NH2+]C1 20446277 169424321 /nfs/dbraw/zinc/42/43/21/169424321.db2.gz GNVWVYIAQBJHGV-UHFFFAOYSA-N 1 0 87.122 -0.802 50 0 in-vitro ABAARO OCC[NH2+]CC1CC1 20037674 169427577 /nfs/dbraw/zinc/42/75/77/169427577.db2.gz HJIGAAUGGJHBMI-UHFFFAOYSA-N 1 0 115.176 -0.022 50 0 in-vitro ABAARO OCC[NH2+][C@@H]1CN2CCC1CC2 20071018 169428331 /nfs/dbraw/zinc/42/83/31/169428331.db2.gz UWNPRLQSZJPRNT-SECBINFHSA-N 1 0 170.256 -0.338 50 0 ABAARO OCC[NH2+]C1CC1 19402542 169428503 /nfs/dbraw/zinc/42/85/03/169428503.db2.gz GOYFAIZCVVGXNK-UHFFFAOYSA-N 1 0 101.149 -0.269 50 0 in-vitro ABAARO OCC[C@@H]1CC[NH2+]C1 26898452 169429318 /nfs/dbraw/zinc/42/93/18/169429318.db2.gz NKRLLPCWCPIQPL-LURJTMIESA-N 1 0 115.176 -0.022 50 0 in-vitro ABAARO OCC[n+]1ccccc1 1646569 169430020 /nfs/dbraw/zinc/43/00/20/169430020.db2.gz KGWNHXCBHOVEOM-UHFFFAOYSA-N 1 0 124.163 -0.034 50 0 ABAARO OC[C@@H]1CC[NH2+]C1 4992748 169432266 /nfs/dbraw/zinc/43/22/66/169432266.db2.gz QOTUIIJRVXKSJU-RXMQYKEDSA-N 1 0 101.149 -0.412 50 0 in-vitro ABAARO OC[C@@H]1C[NH2+]C[C@H](F)C1 79036439 169432602 /nfs/dbraw/zinc/43/26/02/169432602.db2.gz GDKQYYMTEINYRT-NTSWFWBYSA-N 1 0 133.166 -0.074 50 0 in-vitro ABAARO OC[C@@]12C[NH2+]C[C@@H]1C2 95644193 169434066 /nfs/dbraw/zinc/43/40/66/169434066.db2.gz SEHVUORORNIEOB-NTSWFWBYSA-N 1 0 113.160 -0.412 50 0 in-vitro ABAARO OC[C@H](O)C[NH+]1CCCC1 405112 169434610 /nfs/dbraw/zinc/43/46/10/169434610.db2.gz MFPZRSWYUKWRIQ-SSDOTTSWSA-N 1 0 145.202 -0.565 50 0 in-vitro ABAARO OC[C@H]1CC[NH2+]1 34380530 169435140 /nfs/dbraw/zinc/43/51/40/169435140.db2.gz FTWWNKCHSPDIQW-SCSAIBSYSA-N 1 0 87.122 -0.659 50 0 in-vitro ABAARO OC[C@H]1CCC[NH2+]C1 388343 169435285 /nfs/dbraw/zinc/43/52/85/169435285.db2.gz VUNPWIPIOOMCPT-LURJTMIESA-N 1 0 115.176 -0.022 50 0 in-vitro ABAARO OC[C@H]1C[NH2+]C[C@H](F)C1 79036444 169435625 /nfs/dbraw/zinc/43/56/25/169435625.db2.gz GDKQYYMTEINYRT-PHDIDXHHSA-N 1 0 133.166 -0.074 50 0 in-vitro ABAARO OC[C@H]1[NH2+]C[C@@H]2C[C@H]12 39325889 169436379 /nfs/dbraw/zinc/43/63/79/169436379.db2.gz SFEYJTLKTWQWMB-HCWXCVPCSA-N 1 0 113.160 -0.413 50 0 ABAARO OC[C@]12C[NH2+]C[C@H]1C2 67425265 169437352 /nfs/dbraw/zinc/43/73/52/169437352.db2.gz SEHVUORORNIEOB-RITPCOANSA-N 1 0 113.160 -0.412 50 0 in-vitro ABAARO OC[C@]1(F)CC[NH2+]C1 118153849 169437994 /nfs/dbraw/zinc/43/79/94/169437994.db2.gz RWOGZQDBFUFMSJ-YFKPBYRVSA-N 1 0 119.139 -0.320 50 0 in-vitro ABAARO OCc1cn(C2CC[NH2+]CC2)nn1 96517482 169439311 /nfs/dbraw/zinc/43/93/11/169439311.db2.gz SDYXHWLUYPIYBL-UHFFFAOYSA-N 1 0 182.227 -0.305 50 0 ABAARO OCc1cn(C[C@@H]2CCC[NH2+]2)nn1 98213677 169439811 /nfs/dbraw/zinc/43/98/11/169439811.db2.gz WQVPUMRTJVBWQD-ZETCQYMHSA-N 1 0 182.227 -0.478 50 0 ABAARO O[C@@H]1CC[C@@H]2C[NH2+]C[C@H]21 112992550 169446222 /nfs/dbraw/zinc/44/62/22/169446222.db2.gz ZOBDURRZNGBULZ-FSDSQADBSA-N 1 0 127.187 -0.023 50 0 in-vitro ABAARO O[C@@H]1C[NH2+]C[C@@H]1N1CCCCC1 82524067 169446756 /nfs/dbraw/zinc/44/67/56/169446756.db2.gz PPWZAEGLDMHZFI-DTWKUNHWSA-N 1 0 170.256 -0.195 50 0 ABAARO O[C@@H]1C[NH2+]C[C@@H]1N1CCCC1 65356813 169446834 /nfs/dbraw/zinc/44/68/34/169446834.db2.gz XNAZVRGJPIDDOQ-JGVFFNPUSA-N 1 0 156.229 -0.585 50 0 ABAARO O[C@@H]1COCC12CC[NH2+]CC2 39059869 169446867 /nfs/dbraw/zinc/44/68/67/169446867.db2.gz TUXFSVNDVGOMQY-SSDOTTSWSA-N 1 0 157.213 -0.253 50 0 ABAARO O[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2C1 100155314 169447839 /nfs/dbraw/zinc/44/78/39/169447839.db2.gz JTWNGNLQNPZTSM-KVSKUHBBSA-N 1 0 127.187 -0.023 50 0 ABAARO O[C@@H]1C[C@H]2C[NH2+][C@@H]1C2 104612889 169447906 /nfs/dbraw/zinc/44/79/06/169447906.db2.gz AUBJWMXFVGCAGR-KVQBGUIXSA-N 1 0 113.160 -0.271 50 0 ABAARO O[C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 100893368 169448147 /nfs/dbraw/zinc/44/81/47/169448147.db2.gz WUBFQEYKZRPUHJ-DMHSOCPYSA-N 1 0 139.198 -0.025 50 0 in-vitro ABAARO O[C@H]1COC2(CC[NH2+]CC2)C1 39059885 169454364 /nfs/dbraw/zinc/45/43/64/169454364.db2.gz JQNSUWHWLBLHQL-SSDOTTSWSA-N 1 0 157.213 -0.110 50 0 in-vitro ABAARO O[C@H]1[C@@H]2C[NH2+]C[C@H]12 103531680 169455118 /nfs/dbraw/zinc/45/51/18/169455118.db2.gz RZLJAMZKKBGBBS-SCDXWVJYSA-N 1 0 99.133 -0.804 50 0 in-vitro ABAARO O[C@]1(C(F)F)CC[NH2+]C1 82164454 169455635 /nfs/dbraw/zinc/45/56/35/169455635.db2.gz GPBFMCNKIWWMOE-RXMQYKEDSA-N 1 0 137.129 -0.024 50 0 ABAARO O[C@]12C[NH2+]C[C@H]1C2 71790433 169455648 /nfs/dbraw/zinc/45/56/48/169455648.db2.gz KREAKZAXWQHUJK-RFZPGFLSSA-N 1 0 99.133 -0.659 50 0 ABAARO c1cnc(CN2CC[NH2+]CC2)cn1 20440295 169482574 /nfs/dbraw/zinc/48/25/74/169482574.db2.gz UMSBILFYXUYRGS-UHFFFAOYSA-N 1 0 178.239 -0.118 50 0 ABAARO c1cn([C@H]2CC[NH2+]C2)nn1 34501361 169482679 /nfs/dbraw/zinc/48/26/79/169482679.db2.gz WKTIBPHCHGGVEN-LURJTMIESA-N 1 0 138.174 -0.188 50 0 in-vitro ABAARO c1cn([C@@H]2CC[NH2+]C2)nn1 34501358 169483100 /nfs/dbraw/zinc/48/31/00/169483100.db2.gz WKTIBPHCHGGVEN-ZCFIWIBFSA-N 1 0 138.174 -0.188 50 0 in-vitro ABAARO c1cnn(CCN2CC[NH2+]CC2)c1 39114211 169484319 /nfs/dbraw/zinc/48/43/19/169484319.db2.gz ZPTBMAUXTXJLDH-UHFFFAOYSA-N 1 0 180.255 -0.212 50 0 ABAARO c1nc(C2C[NH2+]C2)no1 211620949 169487525 /nfs/dbraw/zinc/48/75/25/169487525.db2.gz PEMCLMGELIVCTB-UHFFFAOYSA-N 1 0 125.131 -0.244 50 0 ABAARO CC[NH+](CC)CC(N)=O 1675027 171000344 /nfs/dbraw/zinc/00/03/44/171000344.db2.gz PPQDYOBQQWPTIS-UHFFFAOYSA-N 1 0 130.191 -0.187 50 0 in-vitro ABAARO N[n+]1ccccc1 1681440 171000605 /nfs/dbraw/zinc/00/06/05/171000605.db2.gz PFZCOWLKXHIVII-UHFFFAOYSA-N 1 0 95.125 -0.312 50 0 in-vitro ABAARO C[N@@H+]1CCCC[C@@H]1[C@H](O)CO 1688588 171000847 /nfs/dbraw/zinc/00/08/47/171000847.db2.gz BFMXKSBEWOXLSK-HTQZYQBOSA-N 1 0 159.229 -0.176 50 0 ABAARO CC1(C)OCC([NH3+])(CO)CO1 1702434 171001695 /nfs/dbraw/zinc/00/16/95/171001695.db2.gz FZKNPLIAARFREX-UHFFFAOYSA-N 1 0 161.201 -0.541 50 0 in-vitro ABAARO [NH3+]CC1(O)CC1 2540025 171006653 /nfs/dbraw/zinc/00/66/53/171006653.db2.gz JXJORHGRCCODBV-UHFFFAOYSA-N 1 0 87.122 -0.530 50 0 in-vitro ABAARO Cn1nccc1C(=O)NCC[NH3+] 2545706 171007002 /nfs/dbraw/zinc/00/70/02/171007002.db2.gz QGZIEKXDLGNMGU-UHFFFAOYSA-N 1 0 168.200 -0.891 50 0 ABAARO Cn1nccc1C[NH3+] 2559428 171007712 /nfs/dbraw/zinc/00/77/12/171007712.db2.gz XNTFQMKXUFFUQO-UHFFFAOYSA-N 1 0 111.148 -0.121 50 0 in-vitro ABAARO C1C[NH2+]CCOC1 2583428 171008283 /nfs/dbraw/zinc/00/82/83/171008283.db2.gz ZNGWEEUXTBNKFR-UHFFFAOYSA-N 1 0 101.149 -0.004 50 0 in-vitro ABAARO C[n+]1ccc(C(=O)NCCCO)cc1 2923574 171008678 /nfs/dbraw/zinc/00/86/78/171008678.db2.gz RTBXEKIFIDHHBL-UHFFFAOYSA-O 1 0 195.242 -0.377 50 0 ABAARO [NH3+]CCC(=O)N1CCCC1 4205158 171010821 /nfs/dbraw/zinc/01/08/21/171010821.db2.gz SIOMCRORFPUYKB-UHFFFAOYSA-N 1 0 142.202 -0.042 50 0 in-vitro ABAARO COC(=O)[C@H]1CC[NH2+]C1 4202763 171010940 /nfs/dbraw/zinc/01/09/40/171010940.db2.gz VVWWZOKQKXPVIV-YFKPBYRVSA-N 1 0 129.159 -0.231 50 0 in-vitro ABAARO CN(C)CC(N)=[NH2+] 4203411 171010942 /nfs/dbraw/zinc/01/09/42/171010942.db2.gz NPLJXAOGGMKFFB-UHFFFAOYSA-N 1 0 101.153 -0.516 50 0 in-vitro ABAARO COC(=O)[C@@H]1CC[NH2+]C1 4202762 171011063 /nfs/dbraw/zinc/01/10/63/171011063.db2.gz VVWWZOKQKXPVIV-RXMQYKEDSA-N 1 0 129.159 -0.231 50 0 in-vitro ABAARO O=S1(=O)CC[C@@H]([NH2+]C2CC2)C1 4206259 171011444 /nfs/dbraw/zinc/01/14/44/171011444.db2.gz YPQGVNVOARBNNY-SSDOTTSWSA-N 1 0 175.253 -0.075 50 0 in-vitro ABAARO C[S@@](=O)CC[NH3+] 4299028 171011891 /nfs/dbraw/zinc/01/18/91/171011891.db2.gz PGAOVVJJOXMLCQ-LURJTMIESA-N 1 0 107.178 -0.676 50 0 in-vitro ABAARO C[n+]1ccc(C(=O)NCCO)cc1 4616848 171014117 /nfs/dbraw/zinc/01/41/17/171014117.db2.gz QTJYSVWJZLHFOE-UHFFFAOYSA-O 1 0 181.215 -0.767 50 0 ABAARO C[N@@H+]1CCCC[C@H]1[C@H](O)CO 5063918 171015045 /nfs/dbraw/zinc/01/50/45/171015045.db2.gz BFMXKSBEWOXLSK-JGVFFNPUSA-N 1 0 159.229 -0.176 50 0 ABAARO C[NH+](C)CCON 5696920 171017127 /nfs/dbraw/zinc/01/71/27/171017127.db2.gz NVYCCEFGRXBFOK-UHFFFAOYSA-N 1 0 104.153 -0.562 50 0 ABAARO [NH2+]=C1N[C@H]2CS(=O)(=O)C[C@@H]2S1 6015714 171018999 /nfs/dbraw/zinc/01/89/99/171018999.db2.gz XIMHBDOHPATAIR-IMJSIDKUSA-N 1 0 192.265 -0.787 50 0 ABAARO [NH3+]CCC(=O)N1CCOCC1 6681938 171020442 /nfs/dbraw/zinc/02/04/42/171020442.db2.gz WVFZXCIIJBHBAA-UHFFFAOYSA-N 1 0 158.201 -0.806 50 0 in-vitro ABAARO [NH3+]CC1C[C@@H](CO)C[C@H](CO)C1 6904433 171021618 /nfs/dbraw/zinc/02/16/18/171021618.db2.gz QASJHBPMSKZYGN-RKDXNWHRSA-N 1 0 173.256 -0.038 50 0 ABAARO [NH3+]CC1C[C@H](CO)C[C@@H](CO)C1 6904431 171021631 /nfs/dbraw/zinc/02/16/31/171021631.db2.gz QASJHBPMSKZYGN-IUCAKERBSA-N 1 0 173.256 -0.038 50 0 ABAARO [NH3+]CC(=O)N1CCCC1 8700980 171021839 /nfs/dbraw/zinc/02/18/39/171021839.db2.gz SJNAQBNIUKINQH-UHFFFAOYSA-N 1 0 128.175 -0.433 50 0 in-vitro ABAARO O=S1(=O)CC[C@@H]([NH2+]CCCO)C1 8733330 171022085 /nfs/dbraw/zinc/02/20/85/171022085.db2.gz NISKLSCSMCPVCA-SSDOTTSWSA-N 1 0 193.268 -0.855 50 0 ABAARO [NH2+]=C1N[C@@H]2CS(=O)(=O)C[C@@H]2S1 9356844 171023276 /nfs/dbraw/zinc/02/32/76/171023276.db2.gz XIMHBDOHPATAIR-DMTCNVIQSA-N 1 0 192.265 -0.787 50 0 ABAARO [NH3+]CCC(=O)NC1CC1 11755110 171023534 /nfs/dbraw/zinc/02/35/34/171023534.db2.gz VNXLQEAPCWDKFV-UHFFFAOYSA-N 1 0 128.175 -0.386 50 0 ABAARO NC(=O)c1ccc(NC(=O)C[NH3+])cc1 11956932 171024673 /nfs/dbraw/zinc/02/46/73/171024673.db2.gz SQPFUFBWIOSNBH-UHFFFAOYSA-N 1 0 193.206 -0.317 50 0 in-vitro ABAARO CO[C@@H](C)C[NH3+] 12137832 171024982 /nfs/dbraw/zinc/02/49/82/171024982.db2.gz UANWURKQKKYIGV-BYPYZUCNSA-N 1 0 89.138 -0.020 50 0 in-vitro ABAARO Cn1nccc1C(=O)N1CC[NH2+]CC1 12357505 171024984 /nfs/dbraw/zinc/02/49/84/171024984.db2.gz FEBUUNZNRFRNJZ-UHFFFAOYSA-N 1 0 194.238 -0.535 50 0 ABAARO CN(C)C(=O)CC[NH3+] 12481235 171025462 /nfs/dbraw/zinc/02/54/62/171025462.db2.gz JNDIDJUNNCBHTI-UHFFFAOYSA-N 1 0 116.164 -0.577 50 0 in-vitro ABAARO [NH3+]C1CC[NH+](CC(=O)[O-])CC1 12363380 171025831 /nfs/dbraw/zinc/02/58/31/171025831.db2.gz FCQHYITXTSIWDB-UHFFFAOYSA-N 1 0 158.201 -0.506 50 0 in-vitro ABAARO CN1CCCC[C@H]([NH3+])C1=O 12650501 171026247 /nfs/dbraw/zinc/02/62/47/171026247.db2.gz GSUTYTQBQFQORF-LURJTMIESA-N 1 0 142.202 -0.044 50 0 ABAARO CN(C)c1nc(N)nc(CC[NH3+])n1 12879670 171026540 /nfs/dbraw/zinc/02/65/40/171026540.db2.gz QDGBLOXMCOPNHK-UHFFFAOYSA-N 1 0 182.231 -0.979 50 0 ABAARO CC1(C)COC(=O)[C@H]1N 13353038 171026688 /nfs/dbraw/zinc/02/66/88/171026688.db2.gz FTLXLFPMDCOABE-SCSAIBSYSA-N 1 0 129.159 -0.103 50 0 in-vitro ABAARO CC1(C)COC(=O)[C@@H]1N 13353035 171026743 /nfs/dbraw/zinc/02/67/43/171026743.db2.gz FTLXLFPMDCOABE-BYPYZUCNSA-N 1 0 129.159 -0.103 50 0 in-vitro ABAARO O=S1(=O)CC[C@@H]2C[NH2+]C[C@@H]21 12506003 171026823 /nfs/dbraw/zinc/02/68/23/171026823.db2.gz XUHXWYFUDSFSMH-RITPCOANSA-N 1 0 161.226 -0.607 50 0 ABAARO [NH3+]C[C@@](O)(CO)c1ccccc1 13524128 171027243 /nfs/dbraw/zinc/02/72/43/171027243.db2.gz XFHSHQBSGFVPFB-SECBINFHSA-N 1 0 167.208 -0.175 50 0 ABAARO [NH3+]CC(=O)N1CCC1 13541410 171027425 /nfs/dbraw/zinc/02/74/25/171027425.db2.gz ZXLXXAGZVULNPB-UHFFFAOYSA-N 1 0 114.148 -0.823 50 0 ABAARO [NH3+]C[C@](O)(CO)c1ccccc1 13524132 171027428 /nfs/dbraw/zinc/02/74/28/171027428.db2.gz XFHSHQBSGFVPFB-VIFPVBQESA-N 1 0 167.208 -0.175 50 0 ABAARO NC(=O)c1c[nH+]ccc1N 13547475 171027610 /nfs/dbraw/zinc/02/76/10/171027610.db2.gz OFDXXPVRNNRMHI-UHFFFAOYSA-N 1 0 137.142 -0.237 50 0 in-vitro ABAARO O=S1CC[NH2+]CC1 14984270 171029103 /nfs/dbraw/zinc/02/91/03/171029103.db2.gz YHIIJNLSGULWAA-UHFFFAOYSA-N 1 0 119.189 -0.662 50 0 in-vitro ABAARO C[N@@H+]1CCCC[C@@H]1[C@@H](O)CO 15442203 171029925 /nfs/dbraw/zinc/02/99/25/171029925.db2.gz BFMXKSBEWOXLSK-SFYZADRCSA-N 1 0 159.229 -0.176 50 0 ABAARO C[N@@H+]1CCCC[C@H]1[C@@H](O)CO 15442204 171029979 /nfs/dbraw/zinc/02/99/79/171029979.db2.gz BFMXKSBEWOXLSK-YUMQZZPRSA-N 1 0 159.229 -0.176 50 0 ABAARO C[NH+](C)CCOCCOCCO 16163157 171030426 /nfs/dbraw/zinc/03/04/26/171030426.db2.gz CCTDPTKERPLATF-UHFFFAOYSA-N 1 0 177.244 -0.427 50 0 ABAARO [NH3+]C1COC1 16083064 171030539 /nfs/dbraw/zinc/03/05/39/171030539.db2.gz OJEOJUQOECNDND-UHFFFAOYSA-N 1 0 73.095 -0.656 50 0 in-vitro ABAARO NC(=S)NCCN1CCOCC1 19015652 171032690 /nfs/dbraw/zinc/03/26/90/171032690.db2.gz MIVHEVIWHMEELG-UHFFFAOYSA-N 1 0 189.284 -0.848 50 0 in-vitro ABAARO C[NH+]1CCC(NN)CC1 19172864 171033315 /nfs/dbraw/zinc/03/33/15/171033315.db2.gz GSUCKVZTSXHESM-UHFFFAOYSA-N 1 0 129.207 -0.456 50 0 in-vitro ABAARO C[C@@H]1CNC(=O)CC[NH2+]1 19090844 171033320 /nfs/dbraw/zinc/03/33/20/171033320.db2.gz DBRLJBXYPHFHLD-RXMQYKEDSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO OC1(Cn2ccnc2)CC[NH2+]CC1 19093255 171033335 /nfs/dbraw/zinc/03/33/35/171033335.db2.gz LUDVFFBKGBACJW-UHFFFAOYSA-N 1 0 181.239 -0.002 50 0 ABAARO [NH3+]C1CCN(CC(=O)NC2CC2)CC1 19093308 171033359 /nfs/dbraw/zinc/03/33/59/171033359.db2.gz APGIQOUASPAAJO-UHFFFAOYSA-N 1 0 197.282 -0.312 50 0 in-vitro ABAARO C[C@H]1CNC(=O)CC[NH2+]1 19090848 171033469 /nfs/dbraw/zinc/03/34/69/171033469.db2.gz DBRLJBXYPHFHLD-YFKPBYRVSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO C1C[NH2+]CN1 19322059 171033552 /nfs/dbraw/zinc/03/35/52/171033552.db2.gz WRYCSMQKUKOKBP-UHFFFAOYSA-N 1 0 72.111 -0.863 50 0 in-vitro ABAARO [NH3+]CC1(CO)CC1 19091058 171033730 /nfs/dbraw/zinc/03/37/30/171033730.db2.gz KTBPXPGXDDKAGN-UHFFFAOYSA-N 1 0 101.149 -0.282 50 0 in-vitro ABAARO CN(C)c1ncc(C[NH3+])n1C 19470862 171034120 /nfs/dbraw/zinc/03/41/20/171034120.db2.gz SZHQGRXHKRQMLH-UHFFFAOYSA-N 1 0 154.217 -0.055 50 0 in-vitro ABAARO C[C@H]1CC[C@@H](C(N)=O)C[NH2+]1 19422592 171034140 /nfs/dbraw/zinc/03/41/40/171034140.db2.gz WGGFJKKCAFNBGH-NTSWFWBYSA-N 1 0 142.202 -0.140 50 0 in-vitro ABAARO [NH3+]CC(=O)Nc1cccnc1 19435811 171034170 /nfs/dbraw/zinc/03/41/70/171034170.db2.gz VJDJWMYXCWMVAH-UHFFFAOYSA-N 1 0 151.169 -0.021 50 0 ABAARO NC(=S)CC[NH+]1CCOCC1 19482144 171034682 /nfs/dbraw/zinc/03/46/82/171034682.db2.gz HFWPEMLLGFFLBR-UHFFFAOYSA-N 1 0 174.269 -0.005 50 0 ABAARO CN(C)C(=O)C1C[NH2+]C1 19685984 171034854 /nfs/dbraw/zinc/03/48/54/171034854.db2.gz WFIFISZIQCYPCA-UHFFFAOYSA-N 1 0 128.175 -0.706 50 0 in-vitro ABAARO CN(C)C(=O)CCN1CC[NH2+]CC1 19702604 171034884 /nfs/dbraw/zinc/03/48/84/171034884.db2.gz WCBSMXUFQKZOKF-UHFFFAOYSA-N 1 0 185.271 -0.630 50 0 in-vitro ABAARO NC(=O)c1cc([C@@H]2CCC[NH2+]C2)n[nH]1 19686721 171034997 /nfs/dbraw/zinc/03/49/97/171034997.db2.gz FENMNPGYHPABRZ-ZCFIWIBFSA-N 1 0 194.238 -0.024 50 0 in-vitro ABAARO NC(=O)c1cc([C@H]2CCC[NH2+]C2)n[nH]1 19686723 171035038 /nfs/dbraw/zinc/03/50/38/171035038.db2.gz FENMNPGYHPABRZ-LURJTMIESA-N 1 0 194.238 -0.024 50 0 in-vitro ABAARO [NH3+]CC1(O)CCC1 19669805 171035113 /nfs/dbraw/zinc/03/51/13/171035113.db2.gz QMRGVILFWQUZKR-UHFFFAOYSA-N 1 0 101.149 -0.140 50 0 in-vitro ABAARO NC(=S)C[NH+]1CCOCC1 19514378 171035226 /nfs/dbraw/zinc/03/52/26/171035226.db2.gz YGGSOGJTEGANMM-UHFFFAOYSA-N 1 0 160.242 -0.395 50 0 in-vitro ABAARO CN(C)C(=O)CCC[NH3+] 19508613 171035449 /nfs/dbraw/zinc/03/54/49/171035449.db2.gz DCKBSBDKTQHGQX-UHFFFAOYSA-N 1 0 130.191 -0.187 50 0 in-vitro ABAARO O=C1NC(=O)C2(CC[NH2+]CC2)N1 19735743 171035632 /nfs/dbraw/zinc/03/56/32/171035632.db2.gz HRSWSISJJJDBOQ-UHFFFAOYSA-N 1 0 169.184 -0.212 50 0 in-vitro ABAARO OCC1(CO)COC2(CCCC2)[NH2+]1 19799271 171036070 /nfs/dbraw/zinc/03/60/70/171036070.db2.gz IEUAZNHOIZPQER-UHFFFAOYSA-N 1 0 187.239 -0.400 50 0 ABAARO COCC(=O)N1CCC([NH3+])CC1 20220995 171037940 /nfs/dbraw/zinc/03/79/40/171037940.db2.gz RCZACEVMRGJMDT-UHFFFAOYSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO C[NH+]1CCC(NCC(N)=O)CC1 20285784 171039007 /nfs/dbraw/zinc/03/90/07/171039007.db2.gz FOUBMAFOASEEML-UHFFFAOYSA-N 1 0 171.244 -0.845 50 0 ABAARO O=C1N=NC2CC[NH2+]CCN12 20445365 171039339 /nfs/dbraw/zinc/03/93/39/171039339.db2.gz NXARAJDGBBUYRB-UHFFFAOYSA-N 1 0 154.173 -0.871 50 0 ABAARO CN1C(=O)CC[C@@H]1C[NH3+] 20441732 171039425 /nfs/dbraw/zinc/03/94/25/171039425.db2.gz DKSAVRDCNKWFDA-RXMQYKEDSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO O=c1ncc2c([nH]1)CC[NH2+]C2 20442195 171039444 /nfs/dbraw/zinc/03/94/44/171039444.db2.gz LEOMOJQUQJVEEO-UHFFFAOYSA-N 1 0 151.169 -0.584 50 0 ABAARO CN1C(=O)CC[C@H]1C[NH3+] 20441735 171039538 /nfs/dbraw/zinc/03/95/38/171039538.db2.gz DKSAVRDCNKWFDA-YFKPBYRVSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO O=C(OC1C[NH2+]C1)C1CC1 20975249 171040461 /nfs/dbraw/zinc/04/04/61/171040461.db2.gz CKHDLZAFZXUCTN-UHFFFAOYSA-N 1 0 141.170 -0.089 50 0 ABAARO COC(=O)[C@@H]1CC[NH2+]CCN1 21983208 171041099 /nfs/dbraw/zinc/04/10/99/171041099.db2.gz BLGPQZRRFZVLJG-LURJTMIESA-N 1 0 158.201 -0.889 50 0 ABAARO COC(=O)[C@H]1CC[NH2+]CCN1 21983210 171041230 /nfs/dbraw/zinc/04/12/30/171041230.db2.gz BLGPQZRRFZVLJG-ZCFIWIBFSA-N 1 0 158.201 -0.889 50 0 ABAARO O[C@@H](CN1CC[NH2+]CC1)C(F)(F)F 22043760 171041642 /nfs/dbraw/zinc/04/16/42/171041642.db2.gz BNLXECCDNYFDDA-LURJTMIESA-N 1 0 198.188 -0.185 50 0 ABAARO C1CN2CCOC[C@@H]2C[NH2+]1 24181433 171043114 /nfs/dbraw/zinc/04/31/14/171043114.db2.gz ZWNWCROZSHWHSF-ZETCQYMHSA-N 1 0 142.202 -0.710 50 0 in-vitro ABAARO C1CN2CCOC[C@H]2C[NH2+]1 24181436 171043184 /nfs/dbraw/zinc/04/31/84/171043184.db2.gz ZWNWCROZSHWHSF-SSDOTTSWSA-N 1 0 142.202 -0.710 50 0 in-vitro ABAARO C[C@H]1C[N@@H+]2C[C@H](O)C[C@H]2CN1 22464632 171043345 /nfs/dbraw/zinc/04/33/45/171043345.db2.gz XQEKTFPFYZIXMT-BIIVOSGPSA-N 1 0 156.229 -0.587 50 0 in-vitro ABAARO Nc1n[nH]c2c1C[NH2+]CC2 25949903 171043840 /nfs/dbraw/zinc/04/38/40/171043840.db2.gz NHSOJKZKPNWXIO-UHFFFAOYSA-N 1 0 138.174 -0.362 50 0 in-vitro ABAARO CC(C)O[C@H]1C[NH2+]C[C@@H]1O 29866063 171048453 /nfs/dbraw/zinc/04/84/53/171048453.db2.gz CMFYPRVQVHPARR-BQBZGAKWSA-N 1 0 145.202 -0.256 50 0 ABAARO [NH3+]CCC(=O)NCCc1c[nH]cn1 29747055 171048497 /nfs/dbraw/zinc/04/84/97/171048497.db2.gz ANRUJJLGVODXIK-UHFFFAOYSA-N 1 0 182.227 -0.583 50 0 in-vivo ABAARO CN1CCCC[C@@H]([NH3+])C1=O 32098737 171049384 /nfs/dbraw/zinc/04/93/84/171049384.db2.gz GSUTYTQBQFQORF-ZCFIWIBFSA-N 1 0 142.202 -0.044 50 0 ABAARO C[C@H]1C[N@@H+]2C[C@H](O)C[C@@H]2CN1 32919528 171050421 /nfs/dbraw/zinc/05/04/21/171050421.db2.gz XQEKTFPFYZIXMT-XLPZGREQSA-N 1 0 156.229 -0.587 50 0 in-vitro ABAARO [NH3+]CC1=COCCO1 32629230 171050516 /nfs/dbraw/zinc/05/05/16/171050516.db2.gz ZWEQSRJRQXDGED-UHFFFAOYSA-N 1 0 115.132 -0.167 50 0 ABAARO NC(=O)C1(C[NH3+])CCOCC1 32627112 171050595 /nfs/dbraw/zinc/05/05/95/171050595.db2.gz XXPGVMATNNHWMS-UHFFFAOYSA-N 1 0 158.201 -0.773 50 0 ABAARO [NH3+]CC(=O)C1CC1 34260910 171053594 /nfs/dbraw/zinc/05/35/94/171053594.db2.gz IVXXZDWPOACFBH-UHFFFAOYSA-N 1 0 99.133 -0.076 50 0 in-vitro ABAARO C[N@@H+]1CCOC[C@@H](O)C1 34195476 171053817 /nfs/dbraw/zinc/05/38/17/171053817.db2.gz VACMNLFBSCQQTQ-LURJTMIESA-N 1 0 131.175 -0.691 50 0 ABAARO C[N@@H+]1CCOC[C@H](O)C1 34195474 171053834 /nfs/dbraw/zinc/05/38/34/171053834.db2.gz VACMNLFBSCQQTQ-ZCFIWIBFSA-N 1 0 131.175 -0.691 50 0 ABAARO [NH3+]C[C@]1(O)CN2CCC1CC2 34364648 171054927 /nfs/dbraw/zinc/05/49/27/171054927.db2.gz UONKGCZCROZZCD-QMMMGPOBSA-N 1 0 156.229 -0.598 50 0 in-vitro ABAARO O=C1[O+]=NN2CCCC12 34464190 171055477 /nfs/dbraw/zinc/05/54/77/171055477.db2.gz QIRHBUZYRQSEBZ-UHFFFAOYSA-O 1 0 127.123 -0.386 50 0 in-vitro ABAARO C1C[NH2+]CC2(CC2)N1 34536993 171055781 /nfs/dbraw/zinc/05/57/81/171055781.db2.gz RLPYXXBIHMUZRE-UHFFFAOYSA-N 1 0 112.176 -0.288 50 0 ABAARO CN1CCC2(C[NH2+]C2)C1 34468368 171055926 /nfs/dbraw/zinc/05/59/26/171055926.db2.gz ZDUBHABFLXJXFM-UHFFFAOYSA-N 1 0 126.203 -0.089 50 0 ABAARO CO[C@@H](C)C(N)=[NH2+] 34622802 171056631 /nfs/dbraw/zinc/05/66/31/171056631.db2.gz ITEDVEJYKUPNNY-VKHMYHEASA-N 1 0 102.137 -0.043 50 0 in-vitro ABAARO C[NH+]1CCC(ON)CC1 34724168 171057110 /nfs/dbraw/zinc/05/71/10/171057110.db2.gz BHUUSKYOCPUWDR-UHFFFAOYSA-N 1 0 130.191 -0.029 50 0 in-vitro ABAARO Nc1nc[nH]c1C(=O)C[NH3+] 34770171 171057225 /nfs/dbraw/zinc/05/72/25/171057225.db2.gz RNNGGNHLWMHYNE-UHFFFAOYSA-N 1 0 140.146 -0.867 50 0 ABAARO [NH3+]CC1(O)CCC2(CC1)OCCO2 35278903 171058171 /nfs/dbraw/zinc/05/81/71/171058171.db2.gz LXJYSQGCJGEDBZ-UHFFFAOYSA-N 1 0 187.239 -0.007 50 0 in-vitro ABAARO [NH3+]CC(=O)Nc1cn[nH]c1 35764253 171059762 /nfs/dbraw/zinc/05/97/62/171059762.db2.gz ITGHXPLNMYPLGQ-UHFFFAOYSA-N 1 0 140.146 -0.693 50 0 in-vitro ABAARO O=C1NC(=O)[C@H]([C@H]2CCC[NH2+]C2)N1 36379806 171060623 /nfs/dbraw/zinc/06/06/23/171060623.db2.gz STKSTNZXCSBULU-WDSKDSINSA-N 1 0 183.211 -0.806 50 0 ABAARO O=C1NC(=O)[C@H]([C@@H]2CCC[NH2+]C2)N1 36379807 171060713 /nfs/dbraw/zinc/06/07/13/171060713.db2.gz STKSTNZXCSBULU-RITPCOANSA-N 1 0 183.211 -0.806 50 0 ABAARO O=C1NC(=O)[C@@H]([C@H]2CCC[NH2+]C2)N1 36379804 171060837 /nfs/dbraw/zinc/06/08/37/171060837.db2.gz STKSTNZXCSBULU-NTSWFWBYSA-N 1 0 183.211 -0.806 50 0 ABAARO O=C1NC(=O)[C@@H]([C@@H]2CCC[NH2+]C2)N1 36379805 171060940 /nfs/dbraw/zinc/06/09/40/171060940.db2.gz STKSTNZXCSBULU-PHDIDXHHSA-N 1 0 183.211 -0.806 50 0 ABAARO [NH3+]CC1(O)CCOCC1 36305029 171060977 /nfs/dbraw/zinc/06/09/77/171060977.db2.gz CGPIFQOTBHKPNM-UHFFFAOYSA-N 1 0 131.175 -0.513 50 0 in-vitro ABAARO [NH3+]C1CCN([C@@H]2CCOC2=O)CC1 36754319 171061539 /nfs/dbraw/zinc/06/15/39/171061539.db2.gz TZAWQAWBBYBXOO-MRVPVSSYSA-N 1 0 184.239 -0.275 50 0 in-vitro ABAARO [NH3+]C1CC[NH+](CCC(=O)[O-])CC1 36754055 171061588 /nfs/dbraw/zinc/06/15/88/171061588.db2.gz SMMLWQZJBIPOTR-UHFFFAOYSA-N 1 0 172.228 -0.116 50 0 in-vitro ABAARO [NH3+]C1CCN([C@H]2CCOC2=O)CC1 36754321 171061729 /nfs/dbraw/zinc/06/17/29/171061729.db2.gz TZAWQAWBBYBXOO-QMMMGPOBSA-N 1 0 184.239 -0.275 50 0 in-vitro ABAARO NCC1([NH3+])CC1 36458485 171061783 /nfs/dbraw/zinc/06/17/83/171061783.db2.gz JATTWGKYNBEIMH-UHFFFAOYSA-N 1 0 86.138 -0.564 50 0 in-vitro ABAARO C[NH+]1CCC(NC(N)=S)CC1 37267436 171062961 /nfs/dbraw/zinc/06/29/61/171062961.db2.gz MSTNCTVIENDXHQ-UHFFFAOYSA-N 1 0 173.285 -0.086 50 0 in-vitro ABAARO c1c[nH]c(CN2CC[NH2+]CC2)n1 37482610 171064653 /nfs/dbraw/zinc/06/46/53/171064653.db2.gz GNZCODQFNKYDAL-UHFFFAOYSA-N 1 0 166.228 -0.185 50 0 in-vitro ABAARO C1C[NH2+]CCN(C2COC2)C1 76591799 171067874 /nfs/dbraw/zinc/06/78/74/171067874.db2.gz VVKLEWHVEJWLRR-UHFFFAOYSA-N 1 0 156.229 -0.320 50 0 ABAARO NC(=S)CN1CC[NH2+]CC1 38478317 171069381 /nfs/dbraw/zinc/06/93/81/171069381.db2.gz SQOSGQWDMMJTEB-UHFFFAOYSA-N 1 0 159.258 -0.822 50 0 ABAARO O=C1N=CN=C2C[NH2+]CC[C@H]12 38538011 171069894 /nfs/dbraw/zinc/06/98/94/171069894.db2.gz XFAWCWOVCBASHZ-YFKPBYRVSA-N 1 0 151.169 -0.395 50 0 in-vitro ABAARO O=C1N=CN=C2C[NH2+]CC[C@@H]12 38538008 171069936 /nfs/dbraw/zinc/06/99/36/171069936.db2.gz XFAWCWOVCBASHZ-RXMQYKEDSA-N 1 0 151.169 -0.395 50 0 in-vitro ABAARO CN1CCOC[C@@H]1C[NH3+] 38759314 171069969 /nfs/dbraw/zinc/06/99/69/171069969.db2.gz SDKGAFHSAMMJKY-LURJTMIESA-N 1 0 130.191 -0.724 50 0 in-vitro ABAARO CN1CCOC[C@H]1C[NH3+] 38759317 171070153 /nfs/dbraw/zinc/07/01/53/171070153.db2.gz SDKGAFHSAMMJKY-ZCFIWIBFSA-N 1 0 130.191 -0.724 50 0 in-vitro ABAARO OC1(C2CC2)C[NH2+]C1 38526286 171070176 /nfs/dbraw/zinc/07/01/76/171070176.db2.gz VOABPFRENHXUQX-UHFFFAOYSA-N 1 0 113.160 -0.269 50 0 in-vitro ABAARO C[C@@H]1CNC(N)=[NH+]C1 38843270 171070633 /nfs/dbraw/zinc/07/06/33/171070633.db2.gz OFPWREAHCPFJQM-UHFFFAOYSA-N 1 0 113.164 -0.460 50 0 ABAARO [NH3+]CC(=O)N1CC=CC1 39077479 171073663 /nfs/dbraw/zinc/07/36/63/171073663.db2.gz LNFMMKMNUMYKPI-UHFFFAOYSA-N 1 0 126.159 -0.657 50 0 ABAARO COC(=O)[C@@H]1CC[NH2+]C[C@@H]1N 39088100 171074006 /nfs/dbraw/zinc/07/40/06/171074006.db2.gz IMUVMMRTNLSDOI-RITPCOANSA-N 1 0 158.201 -0.904 50 0 ABAARO NCC1([NH3+])CCC1 39117991 171076246 /nfs/dbraw/zinc/07/62/46/171076246.db2.gz XCJMSKRFAJQWSS-UHFFFAOYSA-N 1 0 100.165 -0.174 50 0 in-vitro ABAARO c1c[nH]c(N2CC[NH2+]CC2)n1 39132630 171076999 /nfs/dbraw/zinc/07/69/99/171076999.db2.gz MHMOUFDAKNJXSK-UHFFFAOYSA-N 1 0 152.201 -0.181 50 0 in-vitro ABAARO CN1CCC(N)=[NH+]1 39245706 171077603 /nfs/dbraw/zinc/07/76/03/171077603.db2.gz SYLOETQSLYHKPY-UHFFFAOYSA-N 1 0 99.137 -0.406 50 0 in-vitro ABAARO CN(C)C(=O)C(C)(C)[NH3+] 40920315 171081839 /nfs/dbraw/zinc/08/18/39/171081839.db2.gz MWGOOIPMWLYOOW-UHFFFAOYSA-N 1 0 130.191 -0.188 50 0 in-vitro ABAARO O=c1nc(C2CC[NH2+]CC2)[nH][nH]1 42040390 171084806 /nfs/dbraw/zinc/08/48/06/171084806.db2.gz ZSFOZQZKXDLHLF-UHFFFAOYSA-N 1 0 168.200 -0.435 50 0 in-vitro ABAARO OCC1(CO)CC[NH2+]CC1 42383869 171085518 /nfs/dbraw/zinc/08/55/18/171085518.db2.gz FMSBYPRMFTZLFH-UHFFFAOYSA-N 1 0 145.202 -0.659 50 0 in-vitro ABAARO [NH3+]CC1CCS(=O)(=O)CC1 42332834 171085914 /nfs/dbraw/zinc/08/59/14/171085914.db2.gz PYWSWTFWUWSPKT-UHFFFAOYSA-N 1 0 163.242 -0.230 50 0 in-vitro ABAARO CC(=O)OC1C[NH2+]C1 42768251 171086172 /nfs/dbraw/zinc/08/61/72/171086172.db2.gz FKSYYQMXMYAMOE-UHFFFAOYSA-N 1 0 115.132 -0.479 50 0 ABAARO O=C(OC1C[NH2+]C1)C1CCOCC1 42768800 171086194 /nfs/dbraw/zinc/08/61/94/171086194.db2.gz QUVNLFYFLNEGRT-UHFFFAOYSA-N 1 0 185.223 -0.072 50 0 in-vitro ABAARO [NH3+]CCC(=O)NCC1CCOCC1 42784074 171086966 /nfs/dbraw/zinc/08/69/66/171086966.db2.gz RNGKWOKIMOENNO-UHFFFAOYSA-N 1 0 186.255 -0.122 50 0 ABAARO OC[C@@H]1C[C@H](F)C[NH2+]1 44076412 171088849 /nfs/dbraw/zinc/08/88/49/171088849.db2.gz GDLHZOVMBZPGEL-WHFBIAKZSA-N 1 0 119.139 -0.321 50 0 in-vitro ABAARO COC(=O)[C@H]1CC[C@H](O)CN1 44136763 171089244 /nfs/dbraw/zinc/08/92/44/171089244.db2.gz KKBQWQJVUYTRDO-NTSWFWBYSA-N 1 0 159.185 -0.728 50 0 in-vitro ABAARO C[N@@H+]1CCO[C@H](C(N)=S)C1 44076357 171089266 /nfs/dbraw/zinc/08/92/66/171089266.db2.gz YFDDUHUGDQGEAN-YFKPBYRVSA-N 1 0 160.242 -0.397 50 0 in-vitro ABAARO NC(=O)N1CCC(C[NH3+])CC1 44513125 171090798 /nfs/dbraw/zinc/09/07/98/171090798.db2.gz ANQCUKIBMRTAFD-UHFFFAOYSA-N 1 0 157.217 -0.264 50 0 ABAARO CN1CC(C[NH3+])C1 44682271 171090959 /nfs/dbraw/zinc/09/09/59/171090959.db2.gz RUZMJWPHZFXDSD-UHFFFAOYSA-N 1 0 100.165 -0.493 50 0 in-vitro ABAARO [NH3+]CC1COC1 44682105 171091375 /nfs/dbraw/zinc/09/13/75/171091375.db2.gz KTHZBRAXOLUNBN-UHFFFAOYSA-N 1 0 87.122 -0.409 50 0 in-vitro ABAARO O[C@@H]1C[NH2+]C[C@@H](F)C1 149211416 344062993 /nfs/dbraw/zinc/06/29/93/344062993.db2.gz NEKACQUHAHXIIL-WHFBIAKZSA-N 1 0 119.139 -0.321 50 0 ABAARO O=C1NC(=O)[C@]2(CC[NH2+]C2)N1 48095370 171093859 /nfs/dbraw/zinc/09/38/59/171093859.db2.gz YRYCOOMEQSXVLJ-ZCFIWIBFSA-N 1 0 155.157 -0.602 50 0 in-vitro ABAARO NCC1=[NH+]CCCN1 47844240 171093920 /nfs/dbraw/zinc/09/39/20/171093920.db2.gz NKFVINLJQAYNAJ-UHFFFAOYSA-N 1 0 113.164 -0.663 50 0 in-vitro ABAARO O=C1NC(=O)[C@@]2(CC[NH2+]C2)N1 48095371 171093962 /nfs/dbraw/zinc/09/39/62/171093962.db2.gz YRYCOOMEQSXVLJ-LURJTMIESA-N 1 0 155.157 -0.602 50 0 in-vitro ABAARO C[S@@](=O)CCN1CC[NH2+]CC1 49478759 171094589 /nfs/dbraw/zinc/09/45/89/171094589.db2.gz MFYAUHMFEPQTJO-NSHDSACASA-N 1 0 176.285 -0.730 50 0 in-vitro ABAARO C[NH+]1CCC(S(N)(=O)=O)CC1 50350028 171095746 /nfs/dbraw/zinc/09/57/46/171095746.db2.gz PDBKYXPVRLPNCU-UHFFFAOYSA-N 1 0 178.257 -0.631 50 0 in-vitro ABAARO Nc1ccc(N)c(N)[nH+]1 51152414 171096699 /nfs/dbraw/zinc/09/66/99/171096699.db2.gz IRNVCLJBFOZEPK-UHFFFAOYSA-N 1 0 124.147 -0.172 50 0 in-vitro ABAARO COC(=O)[C@@H]1CCC[NH2+]1 53151192 171098683 /nfs/dbraw/zinc/09/86/83/171098683.db2.gz BLWYXBNNBYXPPL-YFKPBYRVSA-N 1 0 129.159 -0.089 50 0 in-vitro ABAARO O=C1NC(=O)[C@H]2C[NH2+]C[C@@H]12 54956961 171099140 /nfs/dbraw/zinc/09/91/40/171099140.db2.gz TXVCGCJYCUKMIM-ZXZARUISSA-N 1 0 140.142 -0.681 50 0 in-vitro ABAARO [NH3+]CC1=NOCC1 57219066 171099978 /nfs/dbraw/zinc/09/99/78/171099978.db2.gz MHFBJJKCSNFJEO-UHFFFAOYSA-N 1 0 100.121 -0.279 50 0 ABAARO CN1CC(N2CC[NH2+]CC2)C1 59822982 171102348 /nfs/dbraw/zinc/10/23/48/171102348.db2.gz HKPLQZCDRCICMY-UHFFFAOYSA-N 1 0 155.245 -0.794 50 0 ABAARO c1cnc(OC2C[NH2+]C2)nc1 62810050 171103874 /nfs/dbraw/zinc/10/38/74/171103874.db2.gz IXCZTSDQYYVRGN-UHFFFAOYSA-N 1 0 151.169 -0.173 50 0 ABAARO O=C1C[C@]2(CC[NH2+]C2)C(=O)N1 67425251 171104958 /nfs/dbraw/zinc/10/49/58/171104958.db2.gz VCXLPWQUPBNBSC-ZETCQYMHSA-N 1 0 154.169 -0.147 50 0 ABAARO O=C1C[C@@]2(CC[NH2+]C2)C(=O)N1 67425253 171105290 /nfs/dbraw/zinc/10/52/90/171105290.db2.gz VCXLPWQUPBNBSC-SSDOTTSWSA-N 1 0 154.169 -0.147 50 0 ABAARO Cn1nccc1CC[NH3+] 69022025 171105458 /nfs/dbraw/zinc/10/54/58/171105458.db2.gz UGBXFYZRZQPHFK-UHFFFAOYSA-N 1 0 125.175 -0.079 50 0 in-vitro ABAARO [NH3+]C[C@]1(O)CCOC1 69606417 171105642 /nfs/dbraw/zinc/10/56/42/171105642.db2.gz JYTKAOGAECWBMI-RXMQYKEDSA-N 1 0 117.148 -0.904 50 0 in-vitro ABAARO Cn1nccc1NCC[NH3+] 69021030 171105768 /nfs/dbraw/zinc/10/57/68/171105768.db2.gz CUTNSFKUMKABGS-UHFFFAOYSA-N 1 0 140.190 -0.209 50 0 in-vitro ABAARO [NH3+]C1CN(C2CCOCC2)C1 68958740 171106128 /nfs/dbraw/zinc/10/61/28/171106128.db2.gz DGKPDDZPZXODBA-UHFFFAOYSA-N 1 0 156.229 -0.192 50 0 ABAARO C[N@@H+]1CCC[C@@H](N2CCNCC2=O)C1 70937176 171106384 /nfs/dbraw/zinc/10/63/84/171106384.db2.gz GGZFLIJWXWNYSR-SECBINFHSA-N 1 0 197.282 -0.488 50 0 in-vitro ABAARO NC(=O)c1cn(C2CC[NH2+]CC2)nn1 70842721 171106397 /nfs/dbraw/zinc/10/63/97/171106397.db2.gz KGONKWHDHVMDOC-UHFFFAOYSA-N 1 0 195.226 -0.699 50 0 in-vitro ABAARO COC(=O)[C@@H]1CC[C@@H]1[NH3+] 71789955 171108585 /nfs/dbraw/zinc/10/85/85/171108585.db2.gz IMHXOVKGKHSNDO-UHNVWZDZSA-N 1 0 129.159 -0.103 50 0 in-vitro ABAARO C1C[NH2+]C[C@@H](NC2COC2)C1 71791878 171108664 /nfs/dbraw/zinc/10/86/64/171108664.db2.gz BRRHUVVCEWRMCS-ZETCQYMHSA-N 1 0 156.229 -0.273 50 0 ABAARO [NH3+]C1CCN(C2COC2)CC1 71792976 171108713 /nfs/dbraw/zinc/10/87/13/171108713.db2.gz DTCUELCIENIDBK-UHFFFAOYSA-N 1 0 156.229 -0.192 50 0 in-vitro ABAARO O=S1(=O)CC2(CC[NH2+]2)C1 72194328 171108982 /nfs/dbraw/zinc/10/89/82/171108982.db2.gz MOHSPTRYPOIDCV-UHFFFAOYSA-N 1 0 147.199 -0.853 50 0 ABAARO O=S1(=O)CC2(C[NH2+]C2)C1 72194327 171109306 /nfs/dbraw/zinc/10/93/06/171109306.db2.gz LXBXLDOZHMVJNC-UHFFFAOYSA-N 1 0 147.199 -0.996 50 0 in-vitro ABAARO CC(C)(O)C1C[NH2+]C1 72194408 171109717 /nfs/dbraw/zinc/10/97/17/171109717.db2.gz ALDIUUDTUYLMIV-UHFFFAOYSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO OC[C@@H]1C[C@@H](F)C[NH2+]1 72208624 171110264 /nfs/dbraw/zinc/11/02/64/171110264.db2.gz GDLHZOVMBZPGEL-UHNVWZDZSA-N 1 0 119.139 -0.321 50 0 ABAARO O=C1NC(=O)[C@H](C2CC[NH2+]CC2)N1 72417672 171110598 /nfs/dbraw/zinc/11/05/98/171110598.db2.gz OEALRKAINBDHEZ-LURJTMIESA-N 1 0 183.211 -0.806 50 0 ABAARO O=C1NC(=O)[C@@H](C2CC[NH2+]CC2)N1 72417671 171111219 /nfs/dbraw/zinc/11/12/19/171111219.db2.gz OEALRKAINBDHEZ-ZCFIWIBFSA-N 1 0 183.211 -0.806 50 0 ABAARO CN1CC2(CC[NH2+]C2)C1 72267044 171111314 /nfs/dbraw/zinc/11/13/14/171111314.db2.gz GRXBQONYAKEHDY-UHFFFAOYSA-N 1 0 126.203 -0.089 50 0 in-vitro ABAARO [NH3+]C[C@]1(O)CCSC1 72266604 171111332 /nfs/dbraw/zinc/11/13/32/171111332.db2.gz XJHRHLLCUNIKIE-RXMQYKEDSA-N 1 0 133.216 -0.187 50 0 in-vitro ABAARO [NH3+]C1CN(c2ccncn2)C1 74942340 171111391 /nfs/dbraw/zinc/11/13/91/171111391.db2.gz WGNPDKATLWINGH-UHFFFAOYSA-N 1 0 150.185 -0.376 50 0 in-vitro ABAARO CC(=O)C[C@@H]1COCC[NH2+]1 76575828 171117564 /nfs/dbraw/zinc/11/75/64/171117564.db2.gz SCWSTFVHMXJAOX-SSDOTTSWSA-N 1 0 143.186 -0.046 50 0 in-vitro ABAARO [NH3+]C[C@]1(CCO)CCOC1 78210624 171120272 /nfs/dbraw/zinc/12/02/72/171120272.db2.gz QZFVKXCEBXGBIT-ZETCQYMHSA-N 1 0 145.202 -0.266 50 0 in-vitro ABAARO C1COC(N2CC[NH2+]CC2)=N1 77024676 171120383 /nfs/dbraw/zinc/12/03/83/171120383.db2.gz KKWQVDHBPUSZSK-UHFFFAOYSA-N 1 0 155.201 -0.722 50 0 ABAARO [NH3+]C[C@@]1(CCO)CCOC1 78210623 171120433 /nfs/dbraw/zinc/12/04/33/171120433.db2.gz QZFVKXCEBXGBIT-SSDOTTSWSA-N 1 0 145.202 -0.266 50 0 in-vitro ABAARO CN(C)C(=O)C(C)(C)N1CC[NH2+]CC1 77912212 171120612 /nfs/dbraw/zinc/12/06/12/171120612.db2.gz PRORANLVIDINCM-UHFFFAOYSA-N 1 0 199.298 -0.242 50 0 ABAARO NO[C@@H]1CCC[NH2+]C1 81172724 171120988 /nfs/dbraw/zinc/12/09/88/171120988.db2.gz YRSXSSQUWLJVDE-RXMQYKEDSA-N 1 0 116.164 -0.371 50 0 ABAARO C[C@@H]1C[NH+]=C(N)N1 78724343 171121157 /nfs/dbraw/zinc/12/11/57/171121157.db2.gz REEBTHVEGMVLIR-GSVOUGTGSA-N 1 0 99.137 -0.707 50 0 in-vitro ABAARO [NH3+]C1CN(c2ncccn2)C1 79387565 171121395 /nfs/dbraw/zinc/12/13/95/171121395.db2.gz HNTPCVICFFCCMC-UHFFFAOYSA-N 1 0 150.185 -0.376 50 0 ABAARO C[C@H]1C[NH+]=C(N)N1 78724345 171121413 /nfs/dbraw/zinc/12/14/13/171121413.db2.gz REEBTHVEGMVLIR-VKHMYHEASA-N 1 0 99.137 -0.707 50 0 in-vitro ABAARO Cn1nccc1N1C[C@@H](C[NH3+])OC1=O 82385903 171121755 /nfs/dbraw/zinc/12/17/55/171121755.db2.gz GMQBZFKHGWDZQS-ZCFIWIBFSA-N 1 0 196.210 -0.296 50 0 ABAARO Cn1nccc1N1C[C@H](C[NH3+])OC1=O 82385902 171121894 /nfs/dbraw/zinc/12/18/94/171121894.db2.gz GMQBZFKHGWDZQS-LURJTMIESA-N 1 0 196.210 -0.296 50 0 ABAARO [NH3+]C1CN(c2cnccn2)C1 82593272 171123501 /nfs/dbraw/zinc/12/35/01/171123501.db2.gz HKNHYTDZMIAENO-UHFFFAOYSA-N 1 0 150.185 -0.376 50 0 ABAARO [NH3+]C1CN(C2COC2)C1 82411221 171123546 /nfs/dbraw/zinc/12/35/46/171123546.db2.gz RTLWLFDGXCPUIN-UHFFFAOYSA-N 1 0 128.175 -0.972 50 0 in-vitro ABAARO [NH3+]CC1CC(=O)C1 82631278 171123555 /nfs/dbraw/zinc/12/35/55/171123555.db2.gz VITGKTRHMZMIGH-UHFFFAOYSA-N 1 0 99.133 -0.076 50 0 in-vitro ABAARO [NH3+]CC(=O)C1CCOCC1 82839342 171125757 /nfs/dbraw/zinc/12/57/57/171125757.db2.gz OIFHMSQRTOGSIW-UHFFFAOYSA-N 1 0 143.186 -0.059 50 0 ABAARO [NH3+]CC1(CCO)COC1 83267462 171128328 /nfs/dbraw/zinc/12/83/28/171128328.db2.gz KIVJTIQCJQMFAZ-UHFFFAOYSA-N 1 0 131.175 -0.656 50 0 ABAARO C[NH+]1CC(CCO)C1 83428619 171130737 /nfs/dbraw/zinc/13/07/37/171130737.db2.gz XUCLCYHNWRAQJA-UHFFFAOYSA-N 1 0 115.176 -0.070 50 0 in-vitro ABAARO CN(C)C(=O)C1([NH3+])CC1 83833977 171130920 /nfs/dbraw/zinc/13/09/20/171130920.db2.gz RBXIDMMDVZMZBK-UHFFFAOYSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO [NH3+]C1CN(C(=O)C(F)(F)F)C1 83635056 171131095 /nfs/dbraw/zinc/13/10/95/171131095.db2.gz ACDMYDRVLXLWQN-UHFFFAOYSA-N 1 0 168.118 -0.282 50 0 ABAARO [NH3+]CC1(OCCO)CCOCC1 83413138 171131186 /nfs/dbraw/zinc/13/11/86/171131186.db2.gz VUUVYQRUIBTTCA-UHFFFAOYSA-N 1 0 175.228 -0.497 50 0 in-vitro ABAARO CN1C(=O)CCC[C@@H]1C[NH3+] 84426329 171131320 /nfs/dbraw/zinc/13/13/20/171131320.db2.gz UZROTGQLNCFZQP-ZCFIWIBFSA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO [NH3+]C1CCC2(CC1)NC(=O)NC2=O 84309199 171131447 /nfs/dbraw/zinc/13/14/47/171131447.db2.gz RBGQCTGSYGGUES-UHFFFAOYSA-N 1 0 183.211 -0.534 50 0 in-vitro ABAARO O=c1[nH]ncn1C1CC[NH2+]CC1 84309271 171131565 /nfs/dbraw/zinc/13/15/65/171131565.db2.gz PDFCBDCBZDXJTE-UHFFFAOYSA-N 1 0 168.200 -0.504 50 0 in-vitro ABAARO COC(=O)C1=C(O)CC[NH2+]CC1 84249201 171131631 /nfs/dbraw/zinc/13/16/31/171131631.db2.gz RZPJGIJVTHXSDP-LURJTMIESA-N 1 0 171.196 -0.272 50 0 ABAARO CN1C(=O)CCC[C@H]1C[NH3+] 84426328 171131784 /nfs/dbraw/zinc/13/17/84/171131784.db2.gz UZROTGQLNCFZQP-LURJTMIESA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO COCC(=O)N1CC(C)([NH3+])C1 84353398 171131787 /nfs/dbraw/zinc/13/17/87/171131787.db2.gz BJECXMPDIKQEII-UHFFFAOYSA-N 1 0 158.201 -0.808 50 0 in-vitro ABAARO COC(=O)C1=C(O)CC[NH2+]CC1 84249200 171131857 /nfs/dbraw/zinc/13/18/57/171131857.db2.gz RZPJGIJVTHXSDP-ZCFIWIBFSA-N 1 0 171.196 -0.272 50 0 ABAARO [NH3+]CC1=c2cc(F)ccc2=NC1=O 85210276 171131883 /nfs/dbraw/zinc/13/18/83/171131883.db2.gz YVDQLJZZPBWACC-UHFFFAOYSA-N 1 0 178.166 -0.905 50 0 ABAARO CN1CC(C)([NH3+])C1 84355317 171131912 /nfs/dbraw/zinc/13/19/12/171131912.db2.gz SRKFECRKKOZICT-UHFFFAOYSA-N 1 0 100.165 -0.351 50 0 ABAARO C1C[N@H+]2CC[C@H]2CN1 85344976 171132131 /nfs/dbraw/zinc/13/21/31/171132131.db2.gz TUZPCJDZJHLWMX-LURJTMIESA-N 1 0 112.176 -0.336 50 0 in-vitro ABAARO C1C[N@H+]2CC[C@@H]2CN1 85344979 171132522 /nfs/dbraw/zinc/13/25/22/171132522.db2.gz TUZPCJDZJHLWMX-ZCFIWIBFSA-N 1 0 112.176 -0.336 50 0 in-vitro ABAARO CN1CCO[C@@H](CON)C1 86335388 171132661 /nfs/dbraw/zinc/13/26/61/171132661.db2.gz YZAOLCFVDJMWSQ-ZCFIWIBFSA-N 1 0 146.190 -0.793 50 0 in-vitro ABAARO COC(=O)[C@H]1CC[C@@H](C[NH3+])O1 87044867 171132884 /nfs/dbraw/zinc/13/28/84/171132884.db2.gz MBSKYHMHHOPMFX-NTSWFWBYSA-N 1 0 159.185 -0.334 50 0 in-vitro ABAARO O=C1NC(=O)[C@H]2C[NH2+]C[C@H]12 88604434 171132898 /nfs/dbraw/zinc/13/28/98/171132898.db2.gz TXVCGCJYCUKMIM-IMJSIDKUSA-N 1 0 140.142 -0.681 50 0 in-vitro ABAARO O=C1NC(=O)[C@@H]2C[NH2+]C[C@@H]12 88604428 171133053 /nfs/dbraw/zinc/13/30/53/171133053.db2.gz TXVCGCJYCUKMIM-QWWZWVQMSA-N 1 0 140.142 -0.681 50 0 in-vitro ABAARO OC1(Cn2cccn2)CC[NH2+]CC1 87969737 171133194 /nfs/dbraw/zinc/13/31/94/171133194.db2.gz RLUBSCJFEWVJQF-UHFFFAOYSA-N 1 0 181.239 -0.002 50 0 ABAARO COC(=O)[C@@H]1CC[C@H](C[NH3+])O1 87044862 171133307 /nfs/dbraw/zinc/13/33/07/171133307.db2.gz MBSKYHMHHOPMFX-RITPCOANSA-N 1 0 159.185 -0.334 50 0 in-vitro ABAARO COC(=O)[C@@H]1CC[C@@H](C[NH3+])O1 87044865 171133434 /nfs/dbraw/zinc/13/34/34/171133434.db2.gz MBSKYHMHHOPMFX-WDSKDSINSA-N 1 0 159.185 -0.334 50 0 in-vitro ABAARO C[C@@H]1CC(N)=[NH+]N1C 90225697 171133840 /nfs/dbraw/zinc/13/38/40/171133840.db2.gz SZYPHRBTGRTOCZ-SCSAIBSYSA-N 1 0 113.164 -0.017 50 0 in-vitro ABAARO C[C@H]1CC(N)=[NH+]N1C 90225698 171134011 /nfs/dbraw/zinc/13/40/11/171134011.db2.gz SZYPHRBTGRTOCZ-BYPYZUCNSA-N 1 0 113.164 -0.017 50 0 in-vitro ABAARO CN1CC2(CC[NH2+]CC2)OCC1=O 91241707 171134640 /nfs/dbraw/zinc/13/46/40/171134640.db2.gz AUOVFABBJRBKEQ-UHFFFAOYSA-N 1 0 184.239 -0.403 50 0 in-vitro ABAARO COC(=O)c1n[nH]c2c1CC[NH2+]C2 94968098 171135489 /nfs/dbraw/zinc/13/54/89/171135489.db2.gz RYCFFYYVLDRPIY-UHFFFAOYSA-N 1 0 181.195 -0.158 50 0 ABAARO C[N@@H+]1CCc2c(nc(N)[nH]c2=O)C1 95117625 171136184 /nfs/dbraw/zinc/13/61/84/171136184.db2.gz CRCOJWCCBREIHC-UHFFFAOYSA-N 1 0 180.211 -0.660 50 0 ABAARO [NH3+]CC1(F)COC1 95630815 171136788 /nfs/dbraw/zinc/13/67/88/171136788.db2.gz CKOHQNWYAGJORO-UHFFFAOYSA-N 1 0 105.112 -0.316 50 0 in-vitro ABAARO O=S1(=O)CCC12C[NH2+]C2 95628902 171136855 /nfs/dbraw/zinc/13/68/55/171136855.db2.gz WMUZKYIHZUIZQG-UHFFFAOYSA-N 1 0 147.199 -0.853 50 0 in-vitro ABAARO O=S1(=O)CCC2(CC1)C[NH2+]C2 95743000 171138426 /nfs/dbraw/zinc/13/84/26/171138426.db2.gz JDSIKUYJPSNJFG-UHFFFAOYSA-N 1 0 175.253 -0.215 50 0 ABAARO NC(=O)c1noc([C@@H]2CCC[NH2+]2)n1 96300706 171140982 /nfs/dbraw/zinc/14/09/82/171140982.db2.gz SOMVJPFNHNCSLT-BYPYZUCNSA-N 1 0 182.183 -0.407 50 0 in-vitro ABAARO O=S1(=O)CC2(CC[NH2+]C2)C1 96024435 171141023 /nfs/dbraw/zinc/14/10/23/171141023.db2.gz XPXUEUZFGJHRTK-UHFFFAOYSA-N 1 0 161.226 -0.606 50 0 ABAARO C[N@@H+]1CCc2c(nn(CCO)c2N)C1 96113696 171141100 /nfs/dbraw/zinc/14/11/00/171141100.db2.gz JPBSZFHMESEJEV-UHFFFAOYSA-N 1 0 196.254 -0.555 50 0 ABAARO NC(=O)c1noc([C@H]2CCC[NH2+]2)n1 96300705 171141285 /nfs/dbraw/zinc/14/12/85/171141285.db2.gz SOMVJPFNHNCSLT-SCSAIBSYSA-N 1 0 182.183 -0.407 50 0 in-vitro ABAARO NC(=O)c1ncn([C@@H]2CCC[NH2+]C2)n1 98095514 171142525 /nfs/dbraw/zinc/14/25/25/171142525.db2.gz ACAKOPFEOXLMNJ-ZCFIWIBFSA-N 1 0 195.226 -0.699 50 0 in-vitro ABAARO Cn1nccc1N1CCC[C@H]([NH3+])C1=O 97139071 171142585 /nfs/dbraw/zinc/14/25/85/171142585.db2.gz WRRHXSFPQLQHGL-ZETCQYMHSA-N 1 0 194.238 -0.126 50 0 in-vitro ABAARO NC(=O)c1ncn([C@H]2CCC[NH2+]C2)n1 98095515 171142745 /nfs/dbraw/zinc/14/27/45/171142745.db2.gz ACAKOPFEOXLMNJ-LURJTMIESA-N 1 0 195.226 -0.699 50 0 in-vitro ABAARO Cn1nccc1N1CCC[C@@H]([NH3+])C1=O 97139075 171142751 /nfs/dbraw/zinc/14/27/51/171142751.db2.gz WRRHXSFPQLQHGL-SSDOTTSWSA-N 1 0 194.238 -0.126 50 0 in-vitro ABAARO [NH3+]CC1(N2CCOCC2)CC1 98095611 171142852 /nfs/dbraw/zinc/14/28/52/171142852.db2.gz JRKKRWLKMLJZSB-UHFFFAOYSA-N 1 0 156.229 -0.190 50 0 in-vitro ABAARO NC(=O)c1cn(C[C@H]2CCC[NH2+]2)nn1 98213696 171142940 /nfs/dbraw/zinc/14/29/40/171142940.db2.gz NZOQNECJJBLKEO-ZCFIWIBFSA-N 1 0 195.226 -0.871 50 0 ABAARO NC(=O)c1cn(C[C@@H]2CCC[NH2+]2)nn1 98213695 171143134 /nfs/dbraw/zinc/14/31/34/171143134.db2.gz NZOQNECJJBLKEO-LURJTMIESA-N 1 0 195.226 -0.871 50 0 ABAARO CN(C)C(N)=[NH2+] 100020027 171143355 /nfs/dbraw/zinc/14/33/55/171143355.db2.gz SWSQBOPZIKWTGO-UHFFFAOYSA-N 1 0 87.126 -0.559 50 0 in-vitro ABAARO [NH3+]C[C@H]1[C@@H]2COC[C@H]12 104594819 171148169 /nfs/dbraw/zinc/14/81/69/171148169.db2.gz AWZIRBSKQVRHQS-STNDOWJSSA-N 1 0 113.160 -0.163 50 0 in-vitro ABAARO C[S@@](=O)(=S)OCC[NH3+] 113830662 171154086 /nfs/dbraw/zinc/15/40/86/171154086.db2.gz HKERMLQDWIEJQS-QMMMGPOBSA-N 1 0 155.244 -0.747 50 0 in-vitro ABAARO [NH3+]C12CC(CO)(C1)C2 238609755 171156511 /nfs/dbraw/zinc/15/65/11/171156511.db2.gz UHSSZVLSEAEFTI-UHFFFAOYSA-N 1 0 113.160 -0.140 50 0 ABAARO COC(=O)[C@@H]1CC[NH+]=C(N)C1 13738339 171166590 /nfs/dbraw/zinc/16/65/90/171166590.db2.gz OJJLAGJYIDOTFJ-RXMQYKEDSA-N 1 0 156.185 -0.073 50 0 ABAARO COC(=O)[C@H]1CC[NH+]=C(N)C1 13738340 171167125 /nfs/dbraw/zinc/16/71/25/171167125.db2.gz OJJLAGJYIDOTFJ-YFKPBYRVSA-N 1 0 156.185 -0.073 50 0 ABAARO Cn1nccc1CN1CC[NH2+]CC1 22763285 171172544 /nfs/dbraw/zinc/17/25/44/171172544.db2.gz WRYGBEWITGYHKM-UHFFFAOYSA-N 1 0 180.255 -0.175 50 0 ABAARO CN(C)C(=[NH2+])N(C)N 200539165 171173066 /nfs/dbraw/zinc/17/30/66/171173066.db2.gz RXIGAMIELBHBHM-UHFFFAOYSA-N 1 0 116.168 -0.712 50 0 ABAARO CN1CC2(C[NH2+]C2)OC1=O 210410158 171178183 /nfs/dbraw/zinc/17/81/83/171178183.db2.gz RUNNPHJFVKWZFO-UHFFFAOYSA-N 1 0 142.158 -0.590 50 0 ABAARO [NH3+]C[C@@]1(CO)CCCOC1 83267971 171180230 /nfs/dbraw/zinc/18/02/30/171180230.db2.gz KAALOZPBBZWIRR-SSDOTTSWSA-N 1 0 145.202 -0.266 50 0 ABAARO Cn1nccc1C(N)=[NH2+] 83267322 171180361 /nfs/dbraw/zinc/18/03/61/171180361.db2.gz GRYLGQMSLGLXEZ-UHFFFAOYSA-N 1 0 124.147 -0.296 50 0 ABAARO CN(C)C(=O)CCN1CCOCC1 20792087 171180469 /nfs/dbraw/zinc/18/04/69/171180469.db2.gz OMZKADREWASNRC-UHFFFAOYSA-N 1 0 186.255 -0.203 50 0 ABAARO [NH3+]C[C@]1(CO)CCCOC1 83267972 171180526 /nfs/dbraw/zinc/18/05/26/171180526.db2.gz KAALOZPBBZWIRR-ZETCQYMHSA-N 1 0 145.202 -0.266 50 0 ABAARO NC(=O)c1cc2c([nH]c1=O)CC[NH2+]C2 215688271 171180818 /nfs/dbraw/zinc/18/08/18/171180818.db2.gz FFLJUBLUKUUATF-UHFFFAOYSA-N 1 0 193.206 -0.881 50 0 ABAARO [NH3+]C1CN(C(=O)C2CC2)C1 23837460 171182797 /nfs/dbraw/zinc/18/27/97/171182797.db2.gz QEYQLSDFQMDPRE-UHFFFAOYSA-N 1 0 140.186 -0.434 50 0 ABAARO C[n+]1cc2n(c1)C(=O)NCC2 34555277 171184971 /nfs/dbraw/zinc/18/49/71/171184971.db2.gz OZCRLUQATVXDDY-UHFFFAOYSA-O 1 0 152.177 -0.574 50 0 ABAARO O=S1(=O)CC(C2C[NH2+]C2)C1 238853748 171186625 /nfs/dbraw/zinc/18/66/25/171186625.db2.gz KQYBGTRGQIWFOH-UHFFFAOYSA-N 1 0 161.226 -0.750 50 0 ABAARO CS(C)(=O)=NCC[NH3+] 238856324 171186654 /nfs/dbraw/zinc/18/66/54/171186654.db2.gz VMDYZRPOVSJHJJ-UHFFFAOYSA-N 1 0 136.220 -0.327 50 0 in-vitro ABAARO CS(C)(=O)=NC(=O)[C@@H]1CCC[NH2+]1 299805541 171188169 /nfs/dbraw/zinc/18/81/69/171188169.db2.gz SWVURHALGJEQHR-LURJTMIESA-N 1 0 190.268 -0.007 50 0 ABAARO O=S1(=O)CC2(CC[NH2+]CC2)C1 306145313 171190823 /nfs/dbraw/zinc/19/08/23/171190823.db2.gz BDUUZNFMEZAKLO-UHFFFAOYSA-N 1 0 175.253 -0.215 50 0 ABAARO COC(=O)[C@H]1CCC[NH2+]1 53151193 171194141 /nfs/dbraw/zinc/19/41/41/171194141.db2.gz BLWYXBNNBYXPPL-RXMQYKEDSA-N 1 0 129.159 -0.089 50 0 in-vitro ABAARO O[C@@H]1C[NH2+]C[C@H](F)C1 149211846 344062959 /nfs/dbraw/zinc/06/29/59/344062959.db2.gz NEKACQUHAHXIIL-UHNVWZDZSA-N 1 0 119.139 -0.321 50 0 ABAARO CC(C)(O)C[NH3+] 1759056 171208994 /nfs/dbraw/zinc/20/89/94/171208994.db2.gz LXQMHOKEXZETKB-UHFFFAOYSA-N 1 0 89.138 -0.284 50 0 in-vitro ABAARO O=c1[nH]ncc2c1CC[NH2+]C2 24624586 171212068 /nfs/dbraw/zinc/21/20/68/171212068.db2.gz QXIYTSXNJSIWFZ-UHFFFAOYSA-N 1 0 151.169 -0.584 50 0 ABAARO CC(=O)OCC[NH3+] 5161331 171215045 /nfs/dbraw/zinc/21/50/45/171215045.db2.gz HBVZRPAKZOLBPL-UHFFFAOYSA-N 1 0 103.121 -0.492 50 0 endogenous,in-man ABAARO C1C[NH2+]CCN1 5850277 171215109 /nfs/dbraw/zinc/21/51/09/171215109.db2.gz GLUUGHFHXGJENI-UHFFFAOYSA-N 1 0 86.138 -0.821 50 0 world ABAARO C[S@@](=O)CCC[NH3+] 14593755 171215580 /nfs/dbraw/zinc/21/55/80/171215580.db2.gz COPMQUUNXNNQJO-ZETCQYMHSA-N 1 0 121.205 -0.286 50 0 in-vitro ABAARO C[NH+]1CCOCC1 19230118 171216176 /nfs/dbraw/zinc/21/61/76/171216176.db2.gz SJRJJKPEHAURKC-UHFFFAOYSA-N 1 0 101.149 -0.052 50 0 in-vitro ABAARO C[C@@H]1C[NH+]=C(N)O1 13588693 171222493 /nfs/dbraw/zinc/22/24/93/171222493.db2.gz ZHFKVNRMZIOKGZ-GSVOUGTGSA-N 1 0 100.121 -0.280 50 0 in-vivo ABAARO C[C@H]1C[NH+]=C(N)O1 13588694 171222535 /nfs/dbraw/zinc/22/25/35/171222535.db2.gz ZHFKVNRMZIOKGZ-VKHMYHEASA-N 1 0 100.121 -0.280 50 0 in-vivo ABAARO CO[n+]1cccc(C(N)=O)c1 15781034 171223336 /nfs/dbraw/zinc/22/33/36/171223336.db2.gz LJIHJMFLNCWCIW-UHFFFAOYSA-O 1 0 153.161 -0.869 50 0 ABAARO COC[C@@]1(CO)CC[NH2+]C1 157451822 344107222 /nfs/dbraw/zinc/10/72/22/344107222.db2.gz PHOYKIABUKOWQG-ZETCQYMHSA-N 1 0 145.202 -0.395 50 0 ABAARO C[C@H]1CC[C@H]([NH3+])CS1(=O)=O 202834072 344367672 /nfs/dbraw/zinc/36/76/72/344367672.db2.gz HPJWOPXIVHCKHO-WDSKDSINSA-N 1 0 163.242 -0.089 50 0 ABAARO CC[C@@H]1C[N@@H+]2C[C@H](O)C[C@@H]2CN1 205361765 344371549 /nfs/dbraw/zinc/37/15/49/344371549.db2.gz YAUJHLJFKCJEDH-IWSPIJDZSA-N 1 0 170.256 -0.197 50 0 ABAARO [NH3+]C1(CO)CCC(O)CC1 215011659 344384949 /nfs/dbraw/zinc/38/49/49/344384949.db2.gz SWDXPYLFUAHEEW-UHFFFAOYSA-N 1 0 145.202 -0.389 50 0 ABAARO NC(=O)C12CC(C[NH2+]1)C2 215313876 344388434 /nfs/dbraw/zinc/38/84/34/344388434.db2.gz WMPZXWYQVLSYIB-UHFFFAOYSA-N 1 0 126.159 -0.776 50 0 ABAARO C[C@]1(C[C@H]2CCC[NH2+]2)NC(=O)NC1=O 217455725 344401846 /nfs/dbraw/zinc/40/18/46/344401846.db2.gz KLQZPAVZGUJVAF-HZGVNTEJSA-N 1 0 197.238 -0.273 50 0 ABAARO NC(=O)N[C@H]1CCC[NH2+]CC1 215685450 344391192 /nfs/dbraw/zinc/39/11/92/344391192.db2.gz FDPBEKRDJYDLHO-LURJTMIESA-N 1 0 157.217 -0.203 50 0 ABAARO NC(=O)N[C@@H]1CCC[NH2+]CC1 215685499 344391195 /nfs/dbraw/zinc/39/11/95/344391195.db2.gz FDPBEKRDJYDLHO-ZCFIWIBFSA-N 1 0 157.217 -0.203 50 0 ABAARO CS(=O)(=O)N[C@@H]1CC[C@@H]([NH3+])C1 217868223 344407026 /nfs/dbraw/zinc/40/70/26/344407026.db2.gz ATORRVRZLFUGGD-PHDIDXHHSA-N 1 0 178.257 -0.585 50 0 ABAARO CS(=O)(=O)N[C@H]1CC[C@@H]([NH3+])C1 217868306 344407032 /nfs/dbraw/zinc/40/70/32/344407032.db2.gz ATORRVRZLFUGGD-RITPCOANSA-N 1 0 178.257 -0.585 50 0 ABAARO CS(=O)(=O)N[C@@H]1CC[C@H]([NH3+])C1 217868044 344407034 /nfs/dbraw/zinc/40/70/34/344407034.db2.gz ATORRVRZLFUGGD-NTSWFWBYSA-N 1 0 178.257 -0.585 50 0 ABAARO COC(=O)[C@]1(C)C[NH2+]CCO1 218463764 344412935 /nfs/dbraw/zinc/41/29/35/344412935.db2.gz LXYJUDRMTALDJH-ZETCQYMHSA-N 1 0 159.185 -0.462 50 0 ABAARO COC(=O)[C@@]1(C)C[NH2+]CCO1 218463689 344412946 /nfs/dbraw/zinc/41/29/46/344412946.db2.gz LXYJUDRMTALDJH-SSDOTTSWSA-N 1 0 159.185 -0.462 50 0 ABAARO CN(C)C(=O)[C@]1(F)CC[NH2+]C1 219340571 344422652 /nfs/dbraw/zinc/42/26/52/344422652.db2.gz IODVTOYNGVVRBV-ZETCQYMHSA-N 1 0 160.192 -0.224 50 0 ABAARO OC[C@H]1C[NH2+]CCOC1 219154281 344420684 /nfs/dbraw/zinc/42/06/84/344420684.db2.gz QMCRVSLUQWMWKS-ZCFIWIBFSA-N 1 0 131.175 -0.785 50 0 ABAARO CC(=O)c1cn(C2C[NH2+]C2)nn1 226665948 344509591 /nfs/dbraw/zinc/50/95/91/344509591.db2.gz XYHYZLZKOUTSEW-UHFFFAOYSA-N 1 0 166.184 -0.375 50 0 ABAARO [NH3+]C1CCN(c2nc[nH]n2)CC1 227293415 344527639 /nfs/dbraw/zinc/52/76/39/344527639.db2.gz NZVGIQFDBODKKJ-UHFFFAOYSA-N 1 0 167.216 -0.268 50 0 ABAARO [NH3+]CC1CCN(c2nc[nH]n2)CC1 227407396 344530557 /nfs/dbraw/zinc/53/05/57/344530557.db2.gz WOSGOCOFSQOBLA-UHFFFAOYSA-N 1 0 181.243 -0.020 50 0 ABAARO COC(=O)[C@]1(C[NH3+])C[C@@]12CCOC2 261001605 344954613 /nfs/dbraw/zinc/95/46/13/344954613.db2.gz SUGCGZIAVKKJIF-RKDXNWHRSA-N 1 0 185.223 -0.085 50 0 ABAARO [NH3+]Cc1nc([C@@H]2CCOC2)n[nH]1 83718268 207353949 /nfs/dbraw/zinc/35/39/49/207353949.db2.gz GFMSNJHAOCGENW-RXMQYKEDSA-N 1 0 168.200 -0.233 50 0 ABAARO [NH3+]Cc1nc([C@H]2CCOC2)n[nH]1 83718269 207354033 /nfs/dbraw/zinc/35/40/33/207354033.db2.gz GFMSNJHAOCGENW-YFKPBYRVSA-N 1 0 168.200 -0.233 50 0 ABAARO COC(=O)[C@@H]1CC[C@H]1[NH3+] 98091195 207354272 /nfs/dbraw/zinc/35/42/72/207354272.db2.gz IMHXOVKGKHSNDO-RFZPGFLSSA-N 1 0 129.159 -0.103 50 0 ABAARO COC(=O)C1=NO[C@@]2(CC[NH2+]C2)C1 584880046 346747129 /nfs/dbraw/zinc/74/71/29/346747129.db2.gz VFSFTHGCKKAHBP-QMMMGPOBSA-N 1 0 184.195 -0.332 50 0 ABAARO CCOC(=O)[C@]1(C)C[NH2+]CCO1 584880048 346747131 /nfs/dbraw/zinc/74/71/31/346747131.db2.gz WXTZITCSEKMBKU-QMMMGPOBSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO C[C@@H]([NH3+])c1nnc2c(=O)[nH]ccn12 584883862 346752332 /nfs/dbraw/zinc/75/23/32/346752332.db2.gz SGWIEWFROZCBRK-SCSAIBSYSA-N 1 0 179.183 -0.563 50 0 ABAARO C[C@@H]1[NH2+]CC[C@H]1N1CC[C@H](O)C1 601012659 346918670 /nfs/dbraw/zinc/91/86/70/346918670.db2.gz XGFYCSJPRILFPG-XHNCKOQMSA-N 1 0 170.256 -0.197 50 0 ABAARO C1C[NH2+]C1 14951819 219805121 /nfs/dbraw/zinc/80/51/21/219805121.db2.gz HONIICLYMWZJFZ-UHFFFAOYSA-N 1 0 57.096 -0.020 50 0 in-vitro ABAARO O=S1(=O)CCC[C@@]12CC[NH2+]C2 257818951 224472936 /nfs/dbraw/zinc/47/29/36/224472936.db2.gz FDRGMYKYAGTUFB-ZETCQYMHSA-N 1 0 175.253 -0.073 50 0 ABAARO CC(C)([NH3+])CO 1555527 351287241 /nfs/dbraw/zinc/28/72/41/351287241.db2.gz CBTVGIZVANVGBH-UHFFFAOYSA-N 1 0 89.138 -0.284 50 0 in-vitro ABAARO CC(C)([NH3+])C[NH2+]CCO 19366922 351389615 /nfs/dbraw/zinc/38/96/15/351389615.db2.gz OEDKOOAJXTXCQZ-UHFFFAOYSA-N 1 0 132.207 -0.694 50 0 in-vitro ABAARO C[C@H]1CN(CCO)C[C@@H](C)[NH2+]1 70543217 351603893 /nfs/dbraw/zinc/60/38/93/351603893.db2.gz IFDQXBVXNPTBNP-OCAPTIKFSA-N 1 0 158.245 -0.339 50 0 ABAARO C[C@@H]1CN(CCO)C[C@@H](C)[NH2+]1 70543219 351603896 /nfs/dbraw/zinc/60/38/96/351603896.db2.gz IFDQXBVXNPTBNP-HTQZYQBOSA-N 1 0 158.245 -0.339 50 0 ABAARO CN(C)C(=O)OCC[NH3+] 86230426 229143856 /nfs/dbraw/zinc/14/38/56/229143856.db2.gz CQVSGDKNTQPREN-UHFFFAOYSA-N 1 0 132.163 -0.357 50 0 ABAARO C[C@@]1(CCCO)C(=[NH2+])NNC1=O 390822107 352153710 /nfs/dbraw/zinc/15/37/10/352153710.db2.gz FGWMMTPEGPXEDW-SSDOTTSWSA-N 1 0 171.200 -0.623 50 0 ABAARO O[C@H]1[C@@H]2CC[C@H](C[C@H]1O)[NH2+]2 13375071 290729306 /nfs/dbraw/zinc/72/93/06/290729306.db2.gz OEDAMXNBLKMAAL-UCROKIRRSA-N 1 0 143.186 -0.768 50 0 biogenic,in-vitro ABAARO [NH3+][C@H]1COC[C@@H]1F 107257537 325618927 /nfs/dbraw/zinc/61/89/27/325618927.db2.gz QEFNMXYQEIJFEA-IMJSIDKUSA-N 1 0 105.112 -0.318 50 0 ABAARO CC[NH2+]CC(=O)NCCOC 44286898 325602748 /nfs/dbraw/zinc/60/27/48/325602748.db2.gz UKMOAWJUEOCKCT-UHFFFAOYSA-N 1 0 160.217 -0.642 50 0 ABAARO [NH3+]Cc1cn([C@H]2CCOC2)nn1 70533329 325605262 /nfs/dbraw/zinc/60/52/62/325605262.db2.gz GWXAEVMGAKGDCZ-ZETCQYMHSA-N 1 0 168.200 -0.302 50 0 ABAARO O[C@@H]1C[C@H]2C[NH2+]C[C@@H]12 80587203 325607151 /nfs/dbraw/zinc/60/71/51/325607151.db2.gz XFBQQBXIYXFYKY-KVQBGUIXSA-N 1 0 113.160 -0.413 50 0 ABAARO C=CC(=O)N1CC([NH3+])C1 83635089 325608807 /nfs/dbraw/zinc/60/88/07/325608807.db2.gz WMGQVOCEBHYRGZ-UHFFFAOYSA-N 1 0 126.159 -0.658 50 0 ABAARO CC(C)(O)CN1CC([NH3+])C1 83636082 325608893 /nfs/dbraw/zinc/60/88/93/325608893.db2.gz VBUUFYODLOQWGP-UHFFFAOYSA-N 1 0 144.218 -0.600 50 0 ABAARO [NH3+]CC1CN(c2ncccn2)C1 84987487 325610264 /nfs/dbraw/zinc/61/02/64/325610264.db2.gz ALKSLLPXKIUWOM-UHFFFAOYSA-N 1 0 164.212 -0.129 50 0 ABAARO OC[C@@H]1C[C@@H]2[NH2+]CCO[C@@H]2C1 91305770 325612051 /nfs/dbraw/zinc/61/20/51/325612051.db2.gz QPULIRHEUKZFAT-GJMOJQLCSA-N 1 0 157.213 -0.254 50 0 ABAARO CC1(C)CNC(=O)[C@@H]1[NH3+] 104602236 325617720 /nfs/dbraw/zinc/61/77/20/325617720.db2.gz CDVAQEBLCVPBNY-BYPYZUCNSA-N 1 0 128.175 -0.530 50 0 ABAARO CC1(C)CNC(=O)[C@H]1[NH3+] 104602241 325617812 /nfs/dbraw/zinc/61/78/12/325617812.db2.gz CDVAQEBLCVPBNY-SCSAIBSYSA-N 1 0 128.175 -0.530 50 0 ABAARO CN(C)c1n[nH]c(C[NH3+])n1 107324281 325619696 /nfs/dbraw/zinc/61/96/96/325619696.db2.gz DOJPFFJADLTHPX-UHFFFAOYSA-N 1 0 141.178 -0.671 50 0 in-vitro ABAARO COC1(OC)CCOC[C@H]1[NH3+] 118358237 325622033 /nfs/dbraw/zinc/62/20/33/325622033.db2.gz UTCWJKHFXGXOQU-ZCFIWIBFSA-N 1 0 161.201 -0.277 50 0 ABAARO CNC(=O)NC[C@@H]1CCC[NH2+]1 125293321 325622356 /nfs/dbraw/zinc/62/23/56/325622356.db2.gz YRKJGBJXQSEVRL-LURJTMIESA-N 1 0 157.217 -0.333 50 0 ABAARO [NH3+]CC[C@H](O)C(F)F 130393720 325622763 /nfs/dbraw/zinc/62/27/63/325622763.db2.gz ZNUZTAYYIQVQKJ-VKHMYHEASA-N 1 0 125.118 -0.039 50 0 in-vitro ABAARO [NH3+][C@H](CC(=O)N1CCOCC1)C1CC1 129732741 325622779 /nfs/dbraw/zinc/62/27/79/325622779.db2.gz WEBZFPAEXGXXAE-SECBINFHSA-N 1 0 198.266 -0.027 50 0 ABAARO [NH3+]C[C@@H](O)C(=O)NCc1ccncc1 219473612 325628539 /nfs/dbraw/zinc/62/85/39/325628539.db2.gz FSOOZJIQQVWHBX-MRVPVSSYSA-N 1 0 195.222 -0.983 50 0 ABAARO O=S1(=O)CCC[C@]12CC[NH2+]C2 257818949 325637351 /nfs/dbraw/zinc/63/73/51/325637351.db2.gz FDRGMYKYAGTUFB-SSDOTTSWSA-N 1 0 175.253 -0.073 50 0 ABAARO NC(=O)[C@]1([NH3+])COc2ccccc2C1 306209449 325639000 /nfs/dbraw/zinc/63/90/00/325639000.db2.gz SOQRLOJNZVASEA-SNVBAGLBSA-N 1 0 192.218 -0.196 50 0 ABAARO NC(=O)[C@@]1([NH3+])COc2ccccc2C1 306209447 325638994 /nfs/dbraw/zinc/63/89/94/325638994.db2.gz SOQRLOJNZVASEA-JTQLQIEISA-N 1 0 192.218 -0.196 50 0 ABAARO [NH3+][C@@]1(c2ncc[nH]2)CCOC1 306816322 325639615 /nfs/dbraw/zinc/63/96/15/325639615.db2.gz BDQOAGGSRPYRPG-ZETCQYMHSA-N 1 0 153.185 -0.016 50 0 in-vitro ABAARO [NH3+][C@]1(c2ncc[nH]2)CCOC1 306816317 325639635 /nfs/dbraw/zinc/63/96/35/325639635.db2.gz BDQOAGGSRPYRPG-SSDOTTSWSA-N 1 0 153.185 -0.016 50 0 in-vitro ABAARO OCc1cc(C2C[NH2+]C2)no1 306840887 325639763 /nfs/dbraw/zinc/63/97/63/325639763.db2.gz AFRRVNWKMCQNHW-UHFFFAOYSA-N 1 0 154.169 -0.146 50 0 ABAARO Nc1nc([C@@H]2CC[NH2+]C2)cc(=O)[nH]1 307381425 325641021 /nfs/dbraw/zinc/64/10/21/325641021.db2.gz ZJLFBFMXCHQCLT-RXMQYKEDSA-N 1 0 180.211 -0.159 50 0 ABAARO COC(CNC1=[NH+]CCOC1)OC 536952047 325668525 /nfs/dbraw/zinc/66/85/25/325668525.db2.gz FZDURRBEWBMKJL-UHFFFAOYSA-N 1 0 188.227 -0.376 50 0 in-vitro ABAARO CN(C)C(=O)N1CC[NH2+]CC1 106329 342926795 /nfs/dbraw/zinc/92/67/95/342926795.db2.gz XMFYMWXCIWIHAC-UHFFFAOYSA-N 1 0 157.217 -0.427 50 0 in-vitro ABAARO OC1(O)CC[NH2+]CC1 155142 342928992 /nfs/dbraw/zinc/92/89/92/342928992.db2.gz TUDHHJQPQZFEIH-UHFFFAOYSA-N 1 0 117.148 -0.949 50 0 in-vitro ABAARO CC12CNCC(C)(C[NH2+]C1)C2=O 247036 342931996 /nfs/dbraw/zinc/93/19/96/342931996.db2.gz VAXDAORNOMZREO-UHFFFAOYSA-N 1 0 168.240 -0.226 50 0 biogenic,in-vitro ABAARO C[NH+]1CCOCCOCCOCC1 242349 342932014 /nfs/dbraw/zinc/93/20/14/342932014.db2.gz CRKQPRYMKJWTCX-UHFFFAOYSA-N 1 0 189.255 -0.018 50 0 ABAARO CC(C)(C)C(=O)C[n+]1cn(N)cn1 298127 342932920 /nfs/dbraw/zinc/93/29/20/342932920.db2.gz ZRCDJBULSSJIKK-UHFFFAOYSA-N 1 0 183.235 -0.500 50 0 ABAARO Cc1nc(N)cc(N)[nH+]1 331868 342933515 /nfs/dbraw/zinc/93/35/15/342933515.db2.gz LMKVISRKRWWZIS-UHFFFAOYSA-N 1 0 124.147 -0.051 50 0 ABAARO C[n+]1ccc(C(N)=O)cc1 331024 342933605 /nfs/dbraw/zinc/93/36/05/342933605.db2.gz BCTLSNNPGPZRTC-UHFFFAOYSA-O 1 0 137.162 -0.390 50 0 in-vitro ABAARO Cc1ncc(C[NH3+])c(N)n1 336542 342933881 /nfs/dbraw/zinc/93/38/81/342933881.db2.gz OZOHTVFCSKFMLL-UHFFFAOYSA-N 1 0 138.174 -0.174 50 0 in-vivo ABAARO C[NH+](C)CCNC(N)=S 333845 342934103 /nfs/dbraw/zinc/93/41/03/342934103.db2.gz XRBASCIKRNFZPF-UHFFFAOYSA-N 1 0 147.247 -0.619 50 0 ABAARO C[N@@H+]1[C@H]2CC(=O)C[C@@H]1[C@H](O)C2 388126 342935507 /nfs/dbraw/zinc/93/55/07/342935507.db2.gz UOHSTKWPZWFYTF-UIISKDMLSA-N 1 0 155.197 -0.217 50 0 ABAARO CNC(=O)OCCc1n(C)cc[n+]1C 387454 342935589 /nfs/dbraw/zinc/93/55/89/342935589.db2.gz GPWZAUHEHHHECH-UHFFFAOYSA-O 1 0 198.246 -0.252 50 0 ABAARO CNC(=O)OCc1n(C)cc[n+]1C 387455 342935668 /nfs/dbraw/zinc/93/56/68/342935668.db2.gz YREGNPJPCBFTBB-UHFFFAOYSA-O 1 0 184.219 -0.294 50 0 ABAARO CN(C)C(=O)OC[n+]1ccn(C)c1 387414 342935701 /nfs/dbraw/zinc/93/57/01/342935701.db2.gz JFXQKWIHQZIQMA-UHFFFAOYSA-N 1 0 184.219 -0.032 50 0 ABAARO C[C@H](O)C[NH+](C)C 388589 342935977 /nfs/dbraw/zinc/93/59/77/342935977.db2.gz NCXUNZWLEYGQAH-YFKPBYRVSA-N 1 0 103.165 -0.071 50 0 in-vitro ABAARO Cc1cc(C)[n+](C)c(=O)n1C 391780 342936253 /nfs/dbraw/zinc/93/62/53/342936253.db2.gz LCSVZINEBUAYAQ-UHFFFAOYSA-N 1 0 153.205 -0.173 50 0 ABAARO C[C@H](O)C[N@@H+](CCO)C[C@@H](C)O 393563 342936691 /nfs/dbraw/zinc/93/66/91/342936691.db2.gz HHKUQCFQGCCLGA-OCAPTIKFSA-N 1 0 177.244 -0.958 50 0 ABAARO C[C@H](O)C[NH+](CCO)C[C@H](C)O 393565 342936760 /nfs/dbraw/zinc/93/67/60/342936760.db2.gz HHKUQCFQGCCLGA-YUMQZZPRSA-N 1 0 177.244 -0.958 50 0 ABAARO CC(C)[C@H]([NH3+])CO 392015 342936831 /nfs/dbraw/zinc/93/68/31/342936831.db2.gz NWYYWIJOWOLJNR-RXMQYKEDSA-N 1 0 103.165 -0.038 50 0 biogenic,in-vivo ABAARO CC(C)[C@H]([NH3+])C(N)=O 399376 342937735 /nfs/dbraw/zinc/93/77/35/342937735.db2.gz XDEHMKQLKPZERH-BYPYZUCNSA-N 1 0 116.164 -0.545 50 0 in-vitro ABAARO CC[C@H](C)[C@@H]([NH3+])C(N)=O 402990 342938343 /nfs/dbraw/zinc/93/83/43/342938343.db2.gz JDAMFKGXSUOWBV-CRCLSJGQSA-N 1 0 130.191 -0.155 50 0 ABAARO C[N@@H+]1CC[C@@H](O)C1 404446 342938593 /nfs/dbraw/zinc/93/85/93/342938593.db2.gz FLVFPAIGVBQGET-RXMQYKEDSA-N 1 0 101.149 -0.317 50 0 in-vitro ABAARO C[N@@H+]1CC[C@H](O)C1 404448 342938703 /nfs/dbraw/zinc/93/87/03/342938703.db2.gz FLVFPAIGVBQGET-YFKPBYRVSA-N 1 0 101.149 -0.317 50 0 in-vitro ABAARO OC[C@@H]1CSCC[NH2+]1 405463 342938821 /nfs/dbraw/zinc/93/88/21/342938821.db2.gz MXFNPNPWOIRFCE-RXMQYKEDSA-N 1 0 133.216 -0.316 50 0 in-vitro ABAARO OC[C@H]1CSCC[NH2+]1 405464 342938826 /nfs/dbraw/zinc/93/88/26/342938826.db2.gz MXFNPNPWOIRFCE-YFKPBYRVSA-N 1 0 133.216 -0.316 50 0 in-vitro ABAARO C[NH2+]C(C)(C)CO 405106 342938994 /nfs/dbraw/zinc/93/89/94/342938994.db2.gz LHYBRZAQMRWQOJ-UHFFFAOYSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO Cc1cc(C)[n+]2cnn(N)c2n1 493016 342939874 /nfs/dbraw/zinc/93/98/74/342939874.db2.gz WPPYTAHVHILNDN-UHFFFAOYSA-N 1 0 164.192 -0.653 50 0 ABAARO CC(C)OC[C@H](O)C[NH3+] 524917 342940728 /nfs/dbraw/zinc/94/07/28/342940728.db2.gz JYUZUSPLWIAHDJ-ZCFIWIBFSA-N 1 0 133.191 -0.269 50 0 ABAARO CC(C)OC[C@@H](O)C[NH3+] 524919 342940761 /nfs/dbraw/zinc/94/07/61/342940761.db2.gz JYUZUSPLWIAHDJ-LURJTMIESA-N 1 0 133.191 -0.269 50 0 ABAARO [NH3+]CC(=O)N1CCCCC1 796517 342941104 /nfs/dbraw/zinc/94/11/04/342941104.db2.gz MVQXQAOYDOPPEQ-UHFFFAOYSA-N 1 0 142.202 -0.042 50 0 in-vitro ABAARO Cc1cc(C)[n+]2nn(C)nc2n1 1279326 342943929 /nfs/dbraw/zinc/94/39/29/342943929.db2.gz ZNXNDUHWJJPKKI-UHFFFAOYSA-N 1 0 164.192 -0.434 50 0 ABAARO COCC(N)=[NH2+] 1439400 342945226 /nfs/dbraw/zinc/94/52/26/342945226.db2.gz XMSFMNAYWPDMBJ-UHFFFAOYSA-N 1 0 88.110 -0.431 50 0 in-vitro ABAARO CN(C)c1nc(N)[nH+]c(N(C)C)n1 1446096 342945796 /nfs/dbraw/zinc/94/57/96/342945796.db2.gz LVVRSRYXKCKALW-UHFFFAOYSA-N 1 0 182.231 -0.414 50 0 ABAARO C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-] 1529511 342946555 /nfs/dbraw/zinc/94/65/55/342946555.db2.gz PQNASZJZHFPQLE-LURJTMIESA-N 1 0 160.217 -0.212 50 0 endogenous,in-man ABAARO CN(C)C1(C(N)=O)CC[NH2+]CC1 1575460 342948421 /nfs/dbraw/zinc/94/84/21/342948421.db2.gz VHKDFUCTAJWSQN-UHFFFAOYSA-N 1 0 171.244 -0.845 50 0 ABAARO C[C@H]([NH3+])CO 1576782 342948467 /nfs/dbraw/zinc/94/84/67/342948467.db2.gz BKMMTJMQCTUHRP-VKHMYHEASA-N 1 0 75.111 -0.674 50 0 in-vitro,metabolite ABAARO C[NH+](C)CCCNC=O 1575585 342948500 /nfs/dbraw/zinc/94/85/00/342948500.db2.gz WFBDWTZOYPUBQZ-UHFFFAOYSA-N 1 0 130.191 -0.316 50 0 ABAARO C[N@@H+]1CCNC(=O)CC1 1577586 342948815 /nfs/dbraw/zinc/94/88/15/342948815.db2.gz FZYSZYWKHFCLSF-UHFFFAOYSA-N 1 0 128.175 -0.562 50 0 in-vitro ABAARO CC(C)[NH2+]CCO 1587830 342949437 /nfs/dbraw/zinc/94/94/37/342949437.db2.gz RILLZYSZSDGYGV-UHFFFAOYSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO CC[C@H]([NH3+])CO 1587812 342949599 /nfs/dbraw/zinc/94/95/99/342949599.db2.gz JCBPETKZIGVZRE-BYPYZUCNSA-N 1 0 89.138 -0.284 50 0 in-vitro ABAARO C[C@H]1COCC[NH2+]1 1601477 342951105 /nfs/dbraw/zinc/95/11/05/342951105.db2.gz SFWWGMKXCYLZEG-YFKPBYRVSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO Cc1cc(N)nc(N)[nH+]1 1602807 342951117 /nfs/dbraw/zinc/95/11/17/342951117.db2.gz HERHQNVDSHUKAK-UHFFFAOYSA-N 1 0 124.147 -0.051 50 0 in-vitro ABAARO CNC1=[NH+]CCN1 1605495 342951554 /nfs/dbraw/zinc/95/15/54/342951554.db2.gz RBFIHIRGOXGJIG-UHFFFAOYSA-N 1 0 99.137 -0.835 50 0 ABAARO C[N@@H+]1CCC[C@H](C(N)=O)C1 1605507 342951695 /nfs/dbraw/zinc/95/16/95/342951695.db2.gz JCMBUJZAIZUVKK-LURJTMIESA-N 1 0 142.202 -0.187 50 0 ABAARO C[NH+](C)CC(N)=O 1614580 342952251 /nfs/dbraw/zinc/95/22/51/342952251.db2.gz WKJOQYHMXRVQDK-UHFFFAOYSA-N 1 0 102.137 -0.967 50 0 in-vitro ABAARO C[NH+](C)CCO 1641058 342953659 /nfs/dbraw/zinc/95/36/59/342953659.db2.gz UEEJHVSXFDXPFK-UHFFFAOYSA-N 1 0 89.138 -0.460 50 0 endogenous,in-man ABAARO C[C@H](O)C[N@@H+](C)C[C@@H](C)O 1641415 342953831 /nfs/dbraw/zinc/95/38/31/342953831.db2.gz XKQMKMVTDKYWOX-KNVOCYPGSA-N 1 0 147.218 -0.320 50 0 ABAARO C[C@H]1[NH2+]CC[C@H]1CO 1648985 342954417 /nfs/dbraw/zinc/95/44/17/342954417.db2.gz CSZHCNQZSJKZPA-RITPCOANSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@H]1[NH2+]CC[C@@H]1CO 1648983 342954473 /nfs/dbraw/zinc/95/44/73/342954473.db2.gz CSZHCNQZSJKZPA-PHDIDXHHSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO CN(C)c1nc(NN)[nH+]c(N(C)C)n1 1657295 342954819 /nfs/dbraw/zinc/95/48/19/342954819.db2.gz SACCVFPGLKNXLE-UHFFFAOYSA-N 1 0 197.246 -0.711 50 0 ABAARO Cc1cccc[n+]1N 1657312 342954822 /nfs/dbraw/zinc/95/48/22/342954822.db2.gz NNCLLCVOGHUVNC-UHFFFAOYSA-N 1 0 109.152 -0.004 50 0 ABAARO CC1=[NH+]CCN1CCN 1689759 342958879 /nfs/dbraw/zinc/95/88/79/342958879.db2.gz WJIHUNGBYXWBAO-UHFFFAOYSA-N 1 0 127.191 -0.321 50 0 ABAARO C[NH+](C)CCCO 1690996 342959057 /nfs/dbraw/zinc/95/90/57/342959057.db2.gz PYSGFFTXMUWEOT-UHFFFAOYSA-N 1 0 103.165 -0.070 50 0 in-vitro ABAARO [NH3+]C1CCS(=O)(=O)CC1 1698092 342960092 /nfs/dbraw/zinc/96/00/92/342960092.db2.gz KZKYCKOUODFYBV-UHFFFAOYSA-N 1 0 149.215 -0.478 50 0 in-vitro ABAARO CNC(=O)c1ccc[n+](C)c1 1723646 342962411 /nfs/dbraw/zinc/96/24/11/342962411.db2.gz ZSNWTWMEBZBBSV-UHFFFAOYSA-O 1 0 151.189 -0.129 50 0 ABAARO CC[C@H](O)C[NH3+] 1759048 342964161 /nfs/dbraw/zinc/96/41/61/342964161.db2.gz KODLUXHSIZOKTG-BYPYZUCNSA-N 1 0 89.138 -0.284 50 0 ABAARO C[C@H]([NH3+])[C@@H](C)O 1759050 342964228 /nfs/dbraw/zinc/96/42/28/342964228.db2.gz FERWBXLFSBWTDE-IUYQGCFVSA-N 1 0 89.138 -0.286 50 0 ABAARO C[C@H](O)CN(C)c1ccc(NN)[nH+]n1 1846213 342964847 /nfs/dbraw/zinc/96/48/47/342964847.db2.gz KYIAWOXNPBANEW-LURJTMIESA-N 1 0 197.242 -0.421 50 0 in-man ABAARO CC[C@@H]([NH3+])CO 1851039 342965149 /nfs/dbraw/zinc/96/51/49/342965149.db2.gz JCBPETKZIGVZRE-SCSAIBSYSA-N 1 0 89.138 -0.284 50 0 in-vitro ABAARO Cn1cc[n+](CC(=N)NO)c1 1921954 342965564 /nfs/dbraw/zinc/96/55/64/342965564.db2.gz JNNAYFJUQXVWAZ-UHFFFAOYSA-N 1 0 155.181 -0.731 50 0 ABAARO CC[C@@H](O)C[NH3+] 2019576 342967103 /nfs/dbraw/zinc/96/71/03/342967103.db2.gz KODLUXHSIZOKTG-SCSAIBSYSA-N 1 0 89.138 -0.284 50 0 ABAARO CCC[NH+](CCO)CCO 2032899 342967430 /nfs/dbraw/zinc/96/74/30/342967430.db2.gz OZICRFXCUVKDRG-UHFFFAOYSA-N 1 0 147.218 -0.317 50 0 in-vitro ABAARO C[N@@H+]1CC[C@H](CO)C1 2033413 342967498 /nfs/dbraw/zinc/96/74/98/342967498.db2.gz NPWMWLAPRVMNBN-LURJTMIESA-N 1 0 115.176 -0.070 50 0 in-vitro ABAARO C[C@H](CO)[NH+](C)C 2041892 342968958 /nfs/dbraw/zinc/96/89/58/342968958.db2.gz PBKGYWLWIJLDGZ-RXMQYKEDSA-N 1 0 103.165 -0.071 50 0 in-vitro ABAARO CCCNC(N)=[NH2+] 2047410 342969604 /nfs/dbraw/zinc/96/96/04/342969604.db2.gz BWMDMTSNSXYYSP-UHFFFAOYSA-N 1 0 101.153 -0.121 50 0 ABAARO C[N@@H+]1[C@H]2CC(=O)C[C@@H]1[C@@H](O)C2 2149662 342970055 /nfs/dbraw/zinc/97/00/55/342970055.db2.gz UOHSTKWPZWFYTF-ARDNSNSESA-N 1 0 155.197 -0.217 50 0 in-vitro ABAARO C[NH+](C)CCCNC(N)=S 2168509 342970369 /nfs/dbraw/zinc/97/03/69/342970369.db2.gz QCGUXRFTJDHKTF-UHFFFAOYSA-N 1 0 161.274 -0.229 50 0 in-vitro ABAARO CCC[NH2+]CCO 2242698 342971194 /nfs/dbraw/zinc/97/11/94/342971194.db2.gz BCLSJHWBDUYDTR-UHFFFAOYSA-N 1 0 103.165 -0.022 50 0 ABAARO CN(C)C(=O)n1cc[n+](C)c1 2448905 342972250 /nfs/dbraw/zinc/97/22/50/342972250.db2.gz DPSNUDOHYRAANZ-UHFFFAOYSA-N 1 0 154.193 -0.158 50 0 ABAARO C[NH+](C)CCCNC(=S)NN 2390160 342972258 /nfs/dbraw/zinc/97/22/58/342972258.db2.gz WNEIJHOUKWLPQA-UHFFFAOYSA-N 1 0 176.289 -0.724 50 0 in-vitro ABAARO CNC(=O)C1CC[NH2+]CC1 2524717 342974137 /nfs/dbraw/zinc/97/41/37/342974137.db2.gz QAJOLLVGOSCKGP-UHFFFAOYSA-N 1 0 142.202 -0.268 50 0 in-vitro ABAARO CNC(=O)[C@H]1CCC[NH2+]1 2526311 342974390 /nfs/dbraw/zinc/97/43/90/342974390.db2.gz URHXQSTYLJNJMT-RXMQYKEDSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO Cc1cnc(C(=O)NCCC[NH3+])cn1 2528731 342974614 /nfs/dbraw/zinc/97/46/14/342974614.db2.gz ZEEBCBJRWYAJQJ-UHFFFAOYSA-N 1 0 194.238 -0.136 50 0 ABAARO Cc1cnc(C(=O)NCC[NH3+])cn1 2528730 342974661 /nfs/dbraw/zinc/97/46/61/342974661.db2.gz ZTPHVPXUXWKECP-UHFFFAOYSA-N 1 0 180.211 -0.526 50 0 ABAARO C[C@H](O)C(=[NH2+])NO 2547151 342975902 /nfs/dbraw/zinc/97/59/02/342975902.db2.gz TWQGERCRJDBWSY-REOHCLBHSA-N 1 0 104.109 -0.677 50 0 ABAARO CCC(=O)N1CC[NH2+]CC1 2540620 342975922 /nfs/dbraw/zinc/97/59/22/342975922.db2.gz YEQAMPOYHLICPF-UHFFFAOYSA-N 1 0 142.202 -0.172 50 0 in-vitro ABAARO Cc1cc(C(=O)NCC[NH3+])nn1C 2554733 342976289 /nfs/dbraw/zinc/97/62/89/342976289.db2.gz ZPGAAFQVXHWBSJ-UHFFFAOYSA-N 1 0 182.227 -0.583 50 0 ABAARO CCCC[C@@H]([NH3+])C(N)=O 2556633 342976322 /nfs/dbraw/zinc/97/63/22/342976322.db2.gz YTIHIRCOUAPRCS-RXMQYKEDSA-N 1 0 130.191 -0.011 50 0 ABAARO CN(C)C(=O)C[NH3+] 2561039 342976840 /nfs/dbraw/zinc/97/68/40/342976840.db2.gz KNVRBEGQERGQRP-UHFFFAOYSA-N 1 0 102.137 -0.967 50 0 in-vitro ABAARO CNC(=O)[C@H](C)[NH3+] 2560941 342976853 /nfs/dbraw/zinc/97/68/53/342976853.db2.gz CKQYFZPCICOPMQ-VKHMYHEASA-N 1 0 102.137 -0.920 50 0 in-vitro ABAARO CC(C)[NH2+]C[C@@H](O)CO 2560751 342976922 /nfs/dbraw/zinc/97/69/22/342976922.db2.gz YKBZGEJJKPNRSI-ZCFIWIBFSA-N 1 0 133.191 -0.662 50 0 in-vitro ABAARO CN(C)C(=O)[C@H]1CCC[NH2+]1 2575112 342978038 /nfs/dbraw/zinc/97/80/38/342978038.db2.gz MLLMAIJXIZOSFS-ZCFIWIBFSA-N 1 0 142.202 -0.173 50 0 in-vitro ABAARO C[NH2+]CC(=O)N(C)C 2572092 342978115 /nfs/dbraw/zinc/97/81/15/342978115.db2.gz CAGXPPQTXUCBOY-UHFFFAOYSA-N 1 0 116.164 -0.706 50 0 in-vitro ABAARO C[NH2+]CCS(C)(=O)=O 2576553 342978361 /nfs/dbraw/zinc/97/83/61/342978361.db2.gz GCPNZCTVVWEQKX-UHFFFAOYSA-N 1 0 137.204 -0.750 50 0 in-vitro ABAARO CC(C)[C@@](C)([NH3+])C(N)=O 2583368 342979160 /nfs/dbraw/zinc/97/91/60/342979160.db2.gz YCPQUHCGFDFLSI-ZCFIWIBFSA-N 1 0 130.191 -0.155 50 0 in-vitro ABAARO C[S@](=O)CC[NH3+] 2585631 342979195 /nfs/dbraw/zinc/97/91/95/342979195.db2.gz PGAOVVJJOXMLCQ-ZCFIWIBFSA-N 1 0 107.178 -0.676 50 0 in-vitro ABAARO CC(C)N1CCN(C(=O)C[NH3+])CC1 2599533 342979612 /nfs/dbraw/zinc/97/96/12/342979612.db2.gz XDMDSQSMNHEMBA-UHFFFAOYSA-N 1 0 185.271 -0.502 50 0 in-vitro ABAARO C[NH+](C)CCCNS(C)(=O)=O 2745292 342980012 /nfs/dbraw/zinc/98/00/12/342980012.db2.gz NZHDSWLVJIXRDH-UHFFFAOYSA-N 1 0 180.273 -0.513 50 0 ABAARO C[C@@]1([NH2+]CCO)CCS(=O)(=O)C1 3098912 342980687 /nfs/dbraw/zinc/98/06/87/342980687.db2.gz SYXGZQKBWXSACH-SSDOTTSWSA-N 1 0 193.268 -0.855 50 0 in-vitro ABAARO C[NH+](C)CCCN1C(=O)C=CC1=O 3601628 342982211 /nfs/dbraw/zinc/98/22/11/342982211.db2.gz VIENZRUMYAUKFY-UHFFFAOYSA-N 1 0 182.223 -0.137 50 0 in-vitro ABAARO CCCC[C@H]([NH3+])C(N)=O 3606176 342982699 /nfs/dbraw/zinc/98/26/99/342982699.db2.gz YTIHIRCOUAPRCS-YFKPBYRVSA-N 1 0 130.191 -0.011 50 0 in-vitro ABAARO C[NH2+]CCCN(C)N(O)N=O 3870521 342985329 /nfs/dbraw/zinc/98/53/29/342985329.db2.gz AXAGAUVQMYPYHM-UHFFFAOYSA-N 1 0 162.193 -0.185 50 0 in-vitro ABAARO C[C@]1([NH3+])CCS(=O)(=O)C1 3866006 342985420 /nfs/dbraw/zinc/98/54/20/342985420.db2.gz QDUADYISMMMVLN-YFKPBYRVSA-N 1 0 149.215 -0.478 50 0 in-vitro ABAARO C[C@]1([NH2+]CCO)CCS(=O)(=O)C1 3866031 342985431 /nfs/dbraw/zinc/98/54/31/342985431.db2.gz SYXGZQKBWXSACH-ZETCQYMHSA-N 1 0 193.268 -0.855 50 0 in-vitro ABAARO CC(C)[NH2+]CC(N)=O 3887688 342986184 /nfs/dbraw/zinc/98/61/84/342986184.db2.gz BKDSFWIFBDVZHY-UHFFFAOYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CN1C(=O)[C@H]2C[C@H]([NH3+])CC[C@H]2C1=O 4143292 342987851 /nfs/dbraw/zinc/98/78/51/342987851.db2.gz ZWBXUHHAGPPIKB-QYNIQEEDSA-N 1 0 182.223 -0.271 50 0 ABAARO CCCNC(=O)[C@@H](C)[NH3+] 4206114 342988366 /nfs/dbraw/zinc/98/83/66/342988366.db2.gz ZTZLBRIYZPKLSX-RXMQYKEDSA-N 1 0 130.191 -0.140 50 0 in-vitro ABAARO C[NH2+]CC(=O)NC(C)C 4206305 342988514 /nfs/dbraw/zinc/98/85/14/342988514.db2.gz QYNMIIFWHFZEOX-UHFFFAOYSA-N 1 0 130.191 -0.270 50 0 in-vitro ABAARO C[NH2+]CC(=O)NC1CC1 4206383 342988538 /nfs/dbraw/zinc/98/85/38/342988538.db2.gz RTGJBSRHLWCRQV-UHFFFAOYSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO CCCNC(=O)[C@H](C)[NH3+] 4206115 342988596 /nfs/dbraw/zinc/98/85/96/342988596.db2.gz ZTZLBRIYZPKLSX-YFKPBYRVSA-N 1 0 130.191 -0.140 50 0 in-vitro ABAARO CCCNC(=O)C[NH3+] 4205485 342988632 /nfs/dbraw/zinc/98/86/32/342988632.db2.gz FDYLEQIJNGFKPH-UHFFFAOYSA-N 1 0 116.164 -0.529 50 0 in-vitro ABAARO CC(C)NC(=O)C[NH3+] 4206884 342988664 /nfs/dbraw/zinc/98/86/64/342988664.db2.gz LKCKUYRPMPUHTD-UHFFFAOYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO Cc1nn(C)c(C)c1NC(=O)C[NH3+] 4218658 342988815 /nfs/dbraw/zinc/98/88/15/342988815.db2.gz QEQYFTXYAKJQDC-UHFFFAOYSA-N 1 0 182.227 -0.066 50 0 in-vitro ABAARO CCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O 4226935 342988849 /nfs/dbraw/zinc/98/88/49/342988849.db2.gz USKDSTKQCUZVGP-RQJHMYQMSA-N 1 0 193.268 -0.856 50 0 ABAARO C[NH2+]CC(=O)N1CCCC1 4218880 342988896 /nfs/dbraw/zinc/98/88/96/342988896.db2.gz ZCPADTVDGNXMOD-UHFFFAOYSA-N 1 0 142.202 -0.172 50 0 in-vitro ABAARO CCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O 4226937 342989036 /nfs/dbraw/zinc/98/90/36/342989036.db2.gz USKDSTKQCUZVGP-RNFRBKRXSA-N 1 0 193.268 -0.856 50 0 ABAARO C[NH2+]CC(=O)NCCCOC 4218743 342989101 /nfs/dbraw/zinc/98/91/01/342989101.db2.gz ZALYRJSCQYOHRT-UHFFFAOYSA-N 1 0 160.217 -0.642 50 0 ABAARO CN1CCN(C(=O)CC[NH3+])CC1 4240493 342989275 /nfs/dbraw/zinc/98/92/75/342989275.db2.gz HNWCTCGGYQCMQS-UHFFFAOYSA-N 1 0 171.244 -0.891 50 0 in-vitro ABAARO C[C@H]1CS(=O)(=O)C[C@@H]1[NH3+] 4486913 342991709 /nfs/dbraw/zinc/99/17/09/342991709.db2.gz YYGNWYCWJLWHCR-WHFBIAKZSA-N 1 0 149.215 -0.622 50 0 ABAARO C[C@H](C[NH3+])n1cncn1 4502564 342992455 /nfs/dbraw/zinc/99/24/55/342992455.db2.gz ZDGKUKFHKBGSDZ-RXMQYKEDSA-N 1 0 126.163 -0.202 50 0 in-vitro ABAARO C[C@H](O)C[NH3+] 4658592 342993484 /nfs/dbraw/zinc/99/34/84/342993484.db2.gz HXKKHQJGJAFBHI-VKHMYHEASA-N 1 0 75.111 -0.674 50 0 endogenous,in-man ABAARO CNC(N)=[NH2+] 4658576 342993594 /nfs/dbraw/zinc/99/35/94/342993594.db2.gz CHJJGSNFBQVOTG-UHFFFAOYSA-N 1 0 73.099 -0.901 50 0 endogenous,in-man ABAARO Cn1nnc(CC[NH+](C)C)n1 4764668 342994868 /nfs/dbraw/zinc/99/48/68/342994868.db2.gz UYOHIBKRIWYJOB-UHFFFAOYSA-N 1 0 155.205 -0.686 50 0 ABAARO CC(C)[C@@H]([NH3+])C(N)=O 4760985 342994940 /nfs/dbraw/zinc/99/49/40/342994940.db2.gz XDEHMKQLKPZERH-SCSAIBSYSA-N 1 0 116.164 -0.545 50 0 in-vitro ABAARO CN(C)CC[n+]1cccc(C(N)=O)c1 4859670 342996489 /nfs/dbraw/zinc/99/64/89/342996489.db2.gz BKLYFKCWROZHNQ-UHFFFAOYSA-O 1 0 194.258 -0.365 50 0 ABAARO CC(C)[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O 4952631 342996961 /nfs/dbraw/zinc/99/69/61/342996961.db2.gz GRFDEUUYZDTICX-RQJHMYQMSA-N 1 0 193.268 -0.858 50 0 ABAARO CC(C)[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O 4952639 342997087 /nfs/dbraw/zinc/99/70/87/342997087.db2.gz GRFDEUUYZDTICX-RNFRBKRXSA-N 1 0 193.268 -0.858 50 0 ABAARO Cc1nc(C)n(CC[NH3+])n1 4992783 342997748 /nfs/dbraw/zinc/99/77/48/342997748.db2.gz OIVJDIWINLEWFU-UHFFFAOYSA-N 1 0 140.190 -0.146 50 0 in-vitro ABAARO C[C@H]1C[NH2+]CC[C@H]1O 4992622 342997796 /nfs/dbraw/zinc/99/77/96/342997796.db2.gz OAQDXXYGSGJMGR-NTSWFWBYSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@H]1C[NH2+]CC[C@@H]1O 4992620 342997908 /nfs/dbraw/zinc/99/79/08/342997908.db2.gz OAQDXXYGSGJMGR-WDSKDSINSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[NH+](C)CCCNc1cnnc(=O)[nH]1 5009614 342998191 /nfs/dbraw/zinc/99/81/91/342998191.db2.gz GTIFHFCZKWMZCI-UHFFFAOYSA-N 1 0 197.242 -0.472 50 0 ABAARO C[C@H]1CS(=O)(=O)C[C@H]1[NH3+] 5276225 343000361 /nfs/dbraw/zinc/00/03/61/343000361.db2.gz YYGNWYCWJLWHCR-CRCLSJGQSA-N 1 0 149.215 -0.622 50 0 ABAARO CNC(=[NH2+])NC 5343071 343001581 /nfs/dbraw/zinc/00/15/81/343001581.db2.gz LINDOXZENKYESA-UHFFFAOYSA-N 1 0 87.126 -0.640 50 0 ABAARO C[NH+]1CCN(N=O)CC1 5608098 343005767 /nfs/dbraw/zinc/00/57/67/343005767.db2.gz CEAIOKFZXJMDAS-UHFFFAOYSA-N 1 0 129.163 -0.085 50 0 in-vitro ABAARO C[N@@H+]1CCC[C@@H](C(N)=O)C1 5608099 343005879 /nfs/dbraw/zinc/00/58/79/343005879.db2.gz JCMBUJZAIZUVKK-ZCFIWIBFSA-N 1 0 142.202 -0.187 50 0 ABAARO Cc1nnc(C[NH3+])[nH]1 5611596 343005913 /nfs/dbraw/zinc/00/59/13/343005913.db2.gz YADGRHBCQYSHSZ-UHFFFAOYSA-N 1 0 112.136 -0.428 50 0 in-vitro ABAARO Cc1cc(NN)[nH+]c(N)n1 5758363 343007509 /nfs/dbraw/zinc/00/75/09/343007509.db2.gz MWYPVCMVSYPXBW-UHFFFAOYSA-N 1 0 139.162 -0.925 50 0 in-vitro ABAARO CCCCNC(=O)C[NH3+] 5821287 343008885 /nfs/dbraw/zinc/00/88/85/343008885.db2.gz ZTKDONSFHUTYIF-UHFFFAOYSA-N 1 0 130.191 -0.139 50 0 in-vitro ABAARO CCc1n[nH]c(CC[NH3+])n1 5909106 343009638 /nfs/dbraw/zinc/00/96/38/343009638.db2.gz KYIVZQNAWBHHAT-UHFFFAOYSA-N 1 0 140.190 -0.132 50 0 ABAARO Cc1cc(=O)[nH]c(NCC[NH3+])n1 5926654 343009894 /nfs/dbraw/zinc/00/98/94/343009894.db2.gz PZDMORWTEHGVJY-UHFFFAOYSA-N 1 0 168.200 -0.551 50 0 ABAARO C[C@H](O)CC[NH3+] 6020613 343011214 /nfs/dbraw/zinc/01/12/14/343011214.db2.gz NAXUFNXWXFZVSI-BYPYZUCNSA-N 1 0 89.138 -0.284 50 0 in-vitro ABAARO C[NH+](C)C[C@@H]1CNCCO1 6490384 343015017 /nfs/dbraw/zinc/01/50/17/343015017.db2.gz KNCQHMMKDOIHRT-ZETCQYMHSA-N 1 0 144.218 -0.464 50 0 in-vitro ABAARO C[NH+](C)C[C@H]1CNCCO1 6490385 343015242 /nfs/dbraw/zinc/01/52/42/343015242.db2.gz KNCQHMMKDOIHRT-SSDOTTSWSA-N 1 0 144.218 -0.464 50 0 in-vitro ABAARO CN1C(=O)N(C)C2(CC[NH2+]CC2)C1=O 6638290 343015680 /nfs/dbraw/zinc/01/56/80/343015680.db2.gz OYRDVMVXXOKKJB-UHFFFAOYSA-N 1 0 197.238 -0.368 50 0 in-vitro ABAARO C[C@H]([NH3+])Cn1cncn1 6677044 343015850 /nfs/dbraw/zinc/01/58/50/343015850.db2.gz ZTZDXHFMAKRNMX-YFKPBYRVSA-N 1 0 126.163 -0.375 50 0 in-vitro ABAARO Cc1nn(C)c(C)[n+]1N 6816755 343016819 /nfs/dbraw/zinc/01/68/19/343016819.db2.gz GFCDUOBNILQCEW-UHFFFAOYSA-N 1 0 127.171 -0.962 50 0 ABAARO C[NH+](C)CCC(N)=O 8091109 343017558 /nfs/dbraw/zinc/01/75/58/343017558.db2.gz NIXQLMVKRBUSPF-UHFFFAOYSA-N 1 0 116.164 -0.577 50 0 in-vitro ABAARO C[N@@H+]1[C@@H]2CC(=O)C[C@H]1[C@H](O)C2 8575665 343018648 /nfs/dbraw/zinc/01/86/48/343018648.db2.gz UOHSTKWPZWFYTF-MHSYXAOVSA-N 1 0 155.197 -0.217 50 0 in-vitro ABAARO C[S@](=O)CCC[NH3+] 14593756 343039574 /nfs/dbraw/zinc/03/95/74/343039574.db2.gz COPMQUUNXNNQJO-SSDOTTSWSA-N 1 0 121.205 -0.286 50 0 in-vitro ABAARO CC(C)NS(=O)(=O)CC[NH3+] 11584546 343022876 /nfs/dbraw/zinc/02/28/76/343022876.db2.gz LGJWWLBWHMRQFZ-UHFFFAOYSA-N 1 0 166.246 -0.727 50 0 in-vitro ABAARO Cc1nnc(CC[NH3+])o1 11585725 343022924 /nfs/dbraw/zinc/02/29/24/343022924.db2.gz VKJDDBJDNJOXOP-UHFFFAOYSA-N 1 0 127.147 -0.121 50 0 in-vitro ABAARO CN1CCN(C(=O)CCC[NH3+])CC1 11755304 343024520 /nfs/dbraw/zinc/02/45/20/343024520.db2.gz LNUULIUXDCLFOK-UHFFFAOYSA-N 1 0 185.271 -0.501 50 0 ABAARO CCCNC(=O)CC[NH3+] 11755108 343024682 /nfs/dbraw/zinc/02/46/82/343024682.db2.gz WEETVAZMSANCMV-UHFFFAOYSA-N 1 0 130.191 -0.139 50 0 in-vitro ABAARO C[C@H](C[NH3+])CN1CCOCC1 11804629 343025195 /nfs/dbraw/zinc/02/51/95/343025195.db2.gz GPXXXZSVLBMZPW-MRVPVSSYSA-N 1 0 158.245 -0.087 50 0 in-vitro ABAARO CCCCN1C[C@H](C[NH3+])OCC1=O 11884296 343025886 /nfs/dbraw/zinc/02/58/86/343025886.db2.gz BRCOYFZTOSVJIA-QMMMGPOBSA-N 1 0 186.255 -0.027 50 0 ABAARO CCCCN1C[C@@H](C[NH3+])OCC1=O 11884292 343026034 /nfs/dbraw/zinc/02/60/34/343026034.db2.gz BRCOYFZTOSVJIA-MRVPVSSYSA-N 1 0 186.255 -0.027 50 0 ABAARO Cc1cc(NC(=O)C[NH3+])no1 11953486 343027247 /nfs/dbraw/zinc/02/72/47/343027247.db2.gz RUDRKZMKEJUNBR-UHFFFAOYSA-N 1 0 155.157 -0.120 50 0 ABAARO C[C@H]([NH3+])C(=O)N1CCN(C)CC1 11957374 343027561 /nfs/dbraw/zinc/02/75/61/343027561.db2.gz YGDUPEFNZMZTTH-ZETCQYMHSA-N 1 0 171.244 -0.892 50 0 ABAARO CC(C)[C@H]([NH3+])C(=O)N1CCOCC1 11958305 343027670 /nfs/dbraw/zinc/02/76/70/343027670.db2.gz GUDFDFVIXKMPIB-QMMMGPOBSA-N 1 0 186.255 -0.172 50 0 in-vitro ABAARO CC(C)[C@H]([NH3+])C(=O)N1CCN(C)CC1 11958327 343027689 /nfs/dbraw/zinc/02/76/89/343027689.db2.gz KOJMFUCCWRMSHV-VIFPVBQESA-N 1 0 199.298 -0.256 50 0 ABAARO C[C@H]([NH3+])C(=O)N1CCOCC1 11957361 343027801 /nfs/dbraw/zinc/02/78/01/343027801.db2.gz SLVJYKCZTXDMFR-LURJTMIESA-N 1 0 158.201 -0.808 50 0 in-vitro ABAARO CC(C)NC(=O)[C@H](C)[NH3+] 11957308 343027822 /nfs/dbraw/zinc/02/78/22/343027822.db2.gz QIVCLSJTIRCGKW-YFKPBYRVSA-N 1 0 130.191 -0.142 50 0 in-vitro ABAARO C[C@H]([NH3+])C(=O)N1CCCC1 11957328 343027859 /nfs/dbraw/zinc/02/78/59/343027859.db2.gz IVBVTDXOGUNDHC-LURJTMIESA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO C[C@H]([NH3+])C(=O)NC1CC1 11957312 343027901 /nfs/dbraw/zinc/02/79/01/343027901.db2.gz WOGMZIHOIMCTJY-BYPYZUCNSA-N 1 0 128.175 -0.388 50 0 ABAARO C[NH2+]CCC(=O)N(C)C 12243832 343028474 /nfs/dbraw/zinc/02/84/74/343028474.db2.gz QOGPLHKHBMJCQX-UHFFFAOYSA-N 1 0 130.191 -0.316 50 0 in-vitro ABAARO C[C@H](O)C[NH+](C[C@@H](C)O)C[C@@H](C)O 12358893 343028599 /nfs/dbraw/zinc/02/85/99/343028599.db2.gz SLINHMUFWFWBMU-HLTSFMKQSA-N 1 0 191.271 -0.569 50 0 ABAARO CNC(=O)COC1CC[NH2+]CC1 12359791 343029413 /nfs/dbraw/zinc/02/94/13/343029413.db2.gz HAKWJMNQCDJJJL-UHFFFAOYSA-N 1 0 172.228 -0.499 50 0 in-vitro ABAARO C[C@H](CO)C[NH+]1CCOCC1 12383498 343029735 /nfs/dbraw/zinc/02/97/35/343029735.db2.gz YZQLKGGGHTXJDE-QMMMGPOBSA-N 1 0 159.229 -0.053 50 0 in-vitro ABAARO CCn1cc(C[NH2+]CCO)cn1 12398118 343029991 /nfs/dbraw/zinc/02/99/91/343029991.db2.gz HDYCKGAWHKIPEV-UHFFFAOYSA-N 1 0 169.228 -0.015 50 0 in-vitro ABAARO C[C@H]([NH3+])c1nncn1C 12401975 343030471 /nfs/dbraw/zinc/03/04/71/343030471.db2.gz DAVBTDJVFQZWRO-BYPYZUCNSA-N 1 0 126.163 -0.165 50 0 in-vitro ABAARO Cc1[nH]oc(=O)c1CC[NH3+] 12404860 343030976 /nfs/dbraw/zinc/03/09/76/343030976.db2.gz ZHRKQUXAMSOWHS-UHFFFAOYSA-N 1 0 142.158 -0.222 50 0 ABAARO Cc1cc(C)[n+]2nnn(C)c2n1 12550896 343031940 /nfs/dbraw/zinc/03/19/40/343031940.db2.gz AKGNQHCZNXXUGB-UHFFFAOYSA-N 1 0 164.192 -0.434 50 0 ABAARO CNC(=O)[C@@H](C)[NH2+]C 13309787 343034099 /nfs/dbraw/zinc/03/40/99/343034099.db2.gz GFQCCPONSFHKMZ-SCSAIBSYSA-N 1 0 116.164 -0.660 50 0 in-vitro ABAARO CNC(=O)[C@H](C)[NH2+]C 13309785 343034209 /nfs/dbraw/zinc/03/42/09/343034209.db2.gz GFQCCPONSFHKMZ-BYPYZUCNSA-N 1 0 116.164 -0.660 50 0 in-vitro ABAARO Cc1cc(C)[n+]2n1CC(O)C2 13509797 343035123 /nfs/dbraw/zinc/03/51/23/343035123.db2.gz XICIRWRDZJIXAK-UHFFFAOYSA-N 1 0 153.205 -0.233 50 0 ABAARO CCC(=O)C[NH3+] 13507202 343035249 /nfs/dbraw/zinc/03/52/49/343035249.db2.gz QCWWEZIJUCPALZ-UHFFFAOYSA-N 1 0 87.122 -0.076 50 0 in-vitro ABAARO C[C@H]1COC(N)=[NH+]1 13588700 343036919 /nfs/dbraw/zinc/03/69/19/343036919.db2.gz PIXPFRMNXPKTFS-VKHMYHEASA-N 1 0 100.121 -0.280 50 0 in-vivo ABAARO C[C@H]1CCN2NC=NC2=[NH+]1 18541714 343048849 /nfs/dbraw/zinc/04/88/49/343048849.db2.gz ASTQPMVMXNNDLE-YFKPBYRVSA-N 1 0 138.174 -0.017 50 0 in-vitro ABAARO CNC(=[NH2+])NC[C@H]1CCOC1 13827784 343037832 /nfs/dbraw/zinc/03/78/32/343037832.db2.gz DGBWASUSQBEAOY-ZCFIWIBFSA-N 1 0 157.217 -0.233 50 0 ABAARO CN1C(=O)NC2(CC[NH2+]CC2)C1=O 14000446 343038439 /nfs/dbraw/zinc/03/84/39/343038439.db2.gz NLITZISVKPYCPP-UHFFFAOYSA-N 1 0 183.211 -0.710 50 0 in-vitro ABAARO CC(C)[C@H]1[NH2+]CCNC1=O 15015301 343040893 /nfs/dbraw/zinc/04/08/93/343040893.db2.gz CMYZSPVNMZJMRZ-ZCFIWIBFSA-N 1 0 142.202 -0.270 50 0 in-vitro ABAARO CC(C)[C@@H]1[NH2+]CCNC1=O 15015300 343040989 /nfs/dbraw/zinc/04/09/89/343040989.db2.gz CMYZSPVNMZJMRZ-LURJTMIESA-N 1 0 142.202 -0.270 50 0 in-vitro ABAARO C[NH2+]C1CCN(S(C)(=O)=O)CC1 15022079 343041314 /nfs/dbraw/zinc/04/13/14/343041314.db2.gz VCBIBMMEIOUYBB-UHFFFAOYSA-N 1 0 192.284 -0.370 50 0 in-vitro ABAARO Cn1n[n+](N)c2ccccc21 15777866 343042464 /nfs/dbraw/zinc/04/24/64/343042464.db2.gz PYRRAHNZSZWZKI-UHFFFAOYSA-N 1 0 149.177 -0.425 50 0 ABAARO C[NH2+]C1COC1 16083056 343043099 /nfs/dbraw/zinc/04/30/99/343043099.db2.gz JUIXJPRSYHSLHK-UHFFFAOYSA-N 1 0 87.122 -0.395 50 0 in-vitro ABAARO C[NH+](C)CCNC(=O)[C@@H]1CCCO1 16603522 343044083 /nfs/dbraw/zinc/04/40/83/343044083.db2.gz VIDQOTKEVQQOII-QMMMGPOBSA-N 1 0 186.255 -0.157 50 0 ABAARO C[NH+](C)CCNC(=O)[C@H]1CCCO1 16603524 343044177 /nfs/dbraw/zinc/04/41/77/343044177.db2.gz VIDQOTKEVQQOII-MRVPVSSYSA-N 1 0 186.255 -0.157 50 0 ABAARO CN1C[C@H]([NH3+])CCC1=O 19090502 343050355 /nfs/dbraw/zinc/05/03/55/343050355.db2.gz ABXJTTPAABNOFP-RXMQYKEDSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO Cc1cc[n+]2n1C[C@@H](O)C2 17417456 343046688 /nfs/dbraw/zinc/04/66/88/343046688.db2.gz GCBNKDFYMZGHSI-ZETCQYMHSA-N 1 0 139.178 -0.541 50 0 ABAARO C[NH2+]CC(=O)NC(C)(C)CO 17673665 343047162 /nfs/dbraw/zinc/04/71/62/343047162.db2.gz ASSQALLEJSUVLP-UHFFFAOYSA-N 1 0 160.217 -0.907 50 0 ABAARO C[NH2+]CCCN1CCOCC1 19088552 343049325 /nfs/dbraw/zinc/04/93/25/343049325.db2.gz UKYSWWLKULEJFA-UHFFFAOYSA-N 1 0 158.245 -0.072 50 0 in-vitro ABAARO CN1C[C@H](C[NH3+])CC1=O 19088424 343049362 /nfs/dbraw/zinc/04/93/62/343049362.db2.gz RYPUQUNUTILSAZ-YFKPBYRVSA-N 1 0 128.175 -0.577 50 0 in-vitro ABAARO CN1C[C@@H](C[NH3+])CC1=O 19088421 343049421 /nfs/dbraw/zinc/04/94/21/343049421.db2.gz RYPUQUNUTILSAZ-RXMQYKEDSA-N 1 0 128.175 -0.577 50 0 in-vitro ABAARO Cc1cc(=O)[nH]c(CC[NH3+])n1 19089245 343049638 /nfs/dbraw/zinc/04/96/38/343049638.db2.gz YRDIWJBCSODJQY-UHFFFAOYSA-N 1 0 153.185 -0.420 50 0 in-vitro ABAARO CCCN1C[C@@H]([NH3+])CC1=O 19090010 343049622 /nfs/dbraw/zinc/04/96/22/343049622.db2.gz YDSUJYPZJPWCOL-LURJTMIESA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO CN1C[C@H]([NH3+])CC1=O 19090002 343049696 /nfs/dbraw/zinc/04/96/96/343049696.db2.gz WBYJZPAHGAGMQX-SCSAIBSYSA-N 1 0 114.148 -0.824 50 0 in-vitro ABAARO CCCN1C[C@H]([NH3+])CC1=O 19090013 343049711 /nfs/dbraw/zinc/04/97/11/343049711.db2.gz YDSUJYPZJPWCOL-ZCFIWIBFSA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO Cc1cc(=O)[nH]c(C[NH3+])n1 19089801 343049771 /nfs/dbraw/zinc/04/97/71/343049771.db2.gz NQUHWZJWGWWYGB-UHFFFAOYSA-N 1 0 139.158 -0.463 50 0 in-vitro ABAARO CN1C[C@@H]([NH3+])CC1=O 19089999 343049945 /nfs/dbraw/zinc/04/99/45/343049945.db2.gz WBYJZPAHGAGMQX-BYPYZUCNSA-N 1 0 114.148 -0.824 50 0 in-vitro ABAARO CN1CC[C@H]([NH3+])C1=O 19091037 343050198 /nfs/dbraw/zinc/05/01/98/343050198.db2.gz VZDMTWJWRRUJED-BYPYZUCNSA-N 1 0 114.148 -0.824 50 0 in-vitro ABAARO CN1CC[C@@H]([NH3+])C1=O 19091034 343050217 /nfs/dbraw/zinc/05/02/17/343050217.db2.gz VZDMTWJWRRUJED-SCSAIBSYSA-N 1 0 114.148 -0.824 50 0 in-vitro ABAARO CN1C[C@@H]([NH3+])CCC1=O 19090499 343050343 /nfs/dbraw/zinc/05/03/43/343050343.db2.gz ABXJTTPAABNOFP-YFKPBYRVSA-N 1 0 128.175 -0.434 50 0 in-vitro ABAARO CC(C)[NH2+]CCC(N)=O 19093075 343051025 /nfs/dbraw/zinc/05/10/25/343051025.db2.gz ONMUOFLRUZMXGF-UHFFFAOYSA-N 1 0 130.191 -0.140 50 0 in-vitro ABAARO Cc1nc(CC[NH3+])cc(=O)[nH]1 19093401 343051105 /nfs/dbraw/zinc/05/11/05/343051105.db2.gz JMPZLHXAOVMOHR-UHFFFAOYSA-N 1 0 153.185 -0.420 50 0 ABAARO C[NH2+]CCC(N)=O 19093028 343051210 /nfs/dbraw/zinc/05/12/10/343051210.db2.gz FFJLSBFLTYYWII-UHFFFAOYSA-N 1 0 102.137 -0.919 50 0 in-vitro ABAARO Cc1nc(C[NH3+])cc(=O)[nH]1 19093399 343051228 /nfs/dbraw/zinc/05/12/28/343051228.db2.gz HCGRHCRDJSCKKN-UHFFFAOYSA-N 1 0 139.158 -0.463 50 0 ABAARO C[NH+](C)CCNN 19168470 343051485 /nfs/dbraw/zinc/05/14/85/343051485.db2.gz XXYDEJAJDOABCE-UHFFFAOYSA-N 1 0 103.169 -0.989 50 0 in-vitro ABAARO CNC(=O)CC[NH3+] 19256499 343051917 /nfs/dbraw/zinc/05/19/17/343051917.db2.gz BFJOJIJWHRDGQO-UHFFFAOYSA-N 1 0 102.137 -0.919 50 0 in-vitro ABAARO CN(C)CC[NH3+] 19230124 343052013 /nfs/dbraw/zinc/05/20/13/343052013.db2.gz DILRJUIACXKSQE-UHFFFAOYSA-N 1 0 88.154 -0.493 50 0 in-vitro ABAARO CN1CCC[NH2+]CC1 19230146 343052193 /nfs/dbraw/zinc/05/21/93/343052193.db2.gz FXHRAKUEZPSMLJ-UHFFFAOYSA-N 1 0 114.192 -0.089 50 0 in-vitro ABAARO CN(C)C(=O)C[NH2+]C1CC1 19268050 343052492 /nfs/dbraw/zinc/05/24/92/343052492.db2.gz RFAAXZOWTXYPAG-UHFFFAOYSA-N 1 0 142.202 -0.173 50 0 ABAARO CCCNC(=O)CN1CCC([NH3+])CC1 19270294 343052525 /nfs/dbraw/zinc/05/25/25/343052525.db2.gz GUOVFGXODMAYKR-UHFFFAOYSA-N 1 0 199.298 -0.064 50 0 in-vitro ABAARO C[NH2+]CCN(C)C 19279645 343052863 /nfs/dbraw/zinc/05/28/63/343052863.db2.gz HVOYZOQVDYHUPF-UHFFFAOYSA-N 1 0 102.181 -0.233 50 0 in-vitro ABAARO Cc1nc2c(c(=O)[nH]1)CC[NH2+]CC2 19286452 343052914 /nfs/dbraw/zinc/05/29/14/343052914.db2.gz DJXOCPHFYNUINN-UHFFFAOYSA-N 1 0 179.223 -0.233 50 0 ABAARO CNCC[NH2+]C 19366702 343053165 /nfs/dbraw/zinc/05/31/65/343053165.db2.gz KVKFRMCSXWQSNT-UHFFFAOYSA-N 1 0 88.154 -0.575 50 0 in-vitro ABAARO C[NH2+]CCN 19369296 343053181 /nfs/dbraw/zinc/05/31/81/343053181.db2.gz KFIGICHILYTCJF-UHFFFAOYSA-N 1 0 74.127 -0.836 50 0 in-vitro ABAARO C[C@H](O)CN1CC[NH2+]CC1 19364553 343053231 /nfs/dbraw/zinc/05/32/31/343053231.db2.gz XAKIZRLIXGLPBW-ZETCQYMHSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO CN1CC[NH+](CCO)CC1 19365416 343053240 /nfs/dbraw/zinc/05/32/40/343053240.db2.gz QHTUMQYGZQYEOZ-UHFFFAOYSA-N 1 0 144.218 -0.774 50 0 in-vitro ABAARO C[C@H]([NH3+])CN 19366144 343053335 /nfs/dbraw/zinc/05/33/35/343053335.db2.gz AOHJOMMDDJHIJH-VKHMYHEASA-N 1 0 74.127 -0.708 50 0 endogenous,in-man ABAARO CC12CN3CN(C1)CC(C)(C3)C2[NH3+] 19330046 343053385 /nfs/dbraw/zinc/05/33/85/343053385.db2.gz BUCSFUAMLHKDLP-UHFFFAOYSA-N 1 0 181.283 -0.071 50 0 biogenic ABAARO CN1CC[NH+](C)CC1 19366060 343053393 /nfs/dbraw/zinc/05/33/93/343053393.db2.gz RXYPXQSKLGGKOL-UHFFFAOYSA-N 1 0 114.192 -0.136 50 0 in-vitro ABAARO CN(C)CC[NH2+]CCN(C)C 19366504 343053412 /nfs/dbraw/zinc/05/34/12/343053412.db2.gz JPJMSWSYYHNPLD-UHFFFAOYSA-N 1 0 159.277 -0.301 50 0 ABAARO C[C@H](CO)N1CC[NH2+]CC1 19368551 343053443 /nfs/dbraw/zinc/05/34/43/343053443.db2.gz STSAIUCZKQGPNG-SSDOTTSWSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO C[C@H]1CN(CCO)[C@@H](C)C[NH2+]1 19364625 343053451 /nfs/dbraw/zinc/05/34/51/343053451.db2.gz DEMJSCKEDLLJBK-YUMQZZPRSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO CN(CCO)CC[NH+](C)C 19367418 343053478 /nfs/dbraw/zinc/05/34/78/343053478.db2.gz LSYBWANTZYUTGJ-UHFFFAOYSA-N 1 0 146.234 -0.528 50 0 ABAARO CN1CC[NH+](CCCO)CC1 19366575 343053549 /nfs/dbraw/zinc/05/35/49/343053549.db2.gz JKRSQNBRNIYETC-UHFFFAOYSA-N 1 0 158.245 -0.384 50 0 in-vitro ABAARO C[C@H]1CN(CCO)CC[NH2+]1 19365629 343053564 /nfs/dbraw/zinc/05/35/64/343053564.db2.gz JSKGYDVSMNCSRH-ZETCQYMHSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO CCCCOC[C@H](O)CNCC[NH3+] 19368972 343053581 /nfs/dbraw/zinc/05/35/81/343053581.db2.gz MOLASALLZSDMCN-SECBINFHSA-N 1 0 190.287 -0.288 50 0 ABAARO CCC[NH2+]CCN 19365688 343053605 /nfs/dbraw/zinc/05/36/05/343053605.db2.gz CFNHVUGPXZUTRR-UHFFFAOYSA-N 1 0 102.181 -0.055 50 0 in-vitro ABAARO C[NH2+]CC(=O)NCC(C)C 19387702 343053798 /nfs/dbraw/zinc/05/37/98/343053798.db2.gz MZKXMPZWARGFLD-UHFFFAOYSA-N 1 0 144.218 -0.022 50 0 ABAARO CC1(C)NC(=O)N(CCC[NH3+])C1=O 19398206 343053828 /nfs/dbraw/zinc/05/38/28/343053828.db2.gz RXGHBXDLEQVZFB-UHFFFAOYSA-N 1 0 185.227 -0.334 50 0 ABAARO CNC(=O)[C@H]1CCCC[NH2+]1 19412751 343054382 /nfs/dbraw/zinc/05/43/82/343054382.db2.gz OHSDIYRKGMNZBC-ZCFIWIBFSA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CNC(=O)[C@@H]1CCC[NH2+]1 19413552 343054424 /nfs/dbraw/zinc/05/44/24/343054424.db2.gz URHXQSTYLJNJMT-YFKPBYRVSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO CNC(=O)CN1CCC([NH3+])CC1 19407579 343054495 /nfs/dbraw/zinc/05/44/95/343054495.db2.gz MPPMMKDXSXSUTG-UHFFFAOYSA-N 1 0 171.244 -0.845 50 0 in-vitro ABAARO CC1(C)NC(=O)N(CC[NH3+])C1=O 19402407 343054627 /nfs/dbraw/zinc/05/46/27/343054627.db2.gz NZAATPKSTGSACT-UHFFFAOYSA-N 1 0 171.200 -0.725 50 0 in-vitro ABAARO C[C@@]1([C@H]2CCC[NH2+]C2)NC(=O)NC1=O 19421972 343054769 /nfs/dbraw/zinc/05/47/69/343054769.db2.gz LNGSJPIUWUAKIR-RCOVLWMOSA-N 1 0 197.238 -0.416 50 0 in-vitro ABAARO C[C@]1([C@@H]2CCC[NH2+]C2)NC(=O)NC1=O 19421970 343054785 /nfs/dbraw/zinc/05/47/85/343054785.db2.gz LNGSJPIUWUAKIR-HZGVNTEJSA-N 1 0 197.238 -0.416 50 0 in-vitro ABAARO C[C@]1([C@H]2CCC[NH2+]C2)NC(=O)NC1=O 19421974 343054819 /nfs/dbraw/zinc/05/48/19/343054819.db2.gz LNGSJPIUWUAKIR-IMTBSYHQSA-N 1 0 197.238 -0.416 50 0 in-vitro ABAARO C[C@H]1CC[C@H](C(N)=O)C[NH2+]1 19422596 343054827 /nfs/dbraw/zinc/05/48/27/343054827.db2.gz WGGFJKKCAFNBGH-WDSKDSINSA-N 1 0 142.202 -0.140 50 0 in-vitro ABAARO C[NH2+]CC(=O)NCc1ccccn1 19435867 343055107 /nfs/dbraw/zinc/05/51/07/343055107.db2.gz QEJUHTPNAXYQFY-UHFFFAOYSA-N 1 0 179.223 -0.083 50 0 ABAARO C[C@H]([NH3+])C(=O)NC[C@@H]1CCCO1 19472680 343055449 /nfs/dbraw/zinc/05/54/49/343055449.db2.gz ZFXASOMNGMTSDY-BQBZGAKWSA-N 1 0 172.228 -0.371 50 0 in-vitro ABAARO C[NH2+]CC(=O)NC1CCC(O)CC1 19432241 343055168 /nfs/dbraw/zinc/05/51/68/343055168.db2.gz SCRLPKVILJXVLS-UHFFFAOYSA-N 1 0 186.255 -0.375 50 0 in-vitro ABAARO C[NH2+]CC(=O)NCC(F)(F)F 19442338 343055533 /nfs/dbraw/zinc/05/55/33/343055533.db2.gz FJJRKSLJBACRHQ-UHFFFAOYSA-N 1 0 170.134 -0.116 50 0 ABAARO C[C@H]([NH3+])C(=O)N(C)C 19472442 343055564 /nfs/dbraw/zinc/05/55/64/343055564.db2.gz WSFGOLVWRKEQOW-BYPYZUCNSA-N 1 0 116.164 -0.578 50 0 in-vitro ABAARO CC(C)[C@@H]([NH3+])C(=O)N1CCN(C)CC1 19473423 343055649 /nfs/dbraw/zinc/05/56/49/343055649.db2.gz KOJMFUCCWRMSHV-SECBINFHSA-N 1 0 199.298 -0.256 50 0 ABAARO CCn1cnnc1C[NH3+] 19440968 343055703 /nfs/dbraw/zinc/05/57/03/343055703.db2.gz OTANTFOQCVGSJL-UHFFFAOYSA-N 1 0 126.163 -0.243 50 0 in-vitro ABAARO CN(C)S(=O)(=O)[C@@H]1CCC[NH2+]C1 19472052 343055861 /nfs/dbraw/zinc/05/58/61/343055861.db2.gz UBQFMSBLUZPECP-SSDOTTSWSA-N 1 0 192.284 -0.370 50 0 in-vitro ABAARO CC[C@H](C)NC(=O)C[NH3+] 19484451 343056211 /nfs/dbraw/zinc/05/62/11/343056211.db2.gz DCFJOKGEHIJXTQ-YFKPBYRVSA-N 1 0 130.191 -0.140 50 0 ABAARO C[NH2+]CC(=O)N[C@H](C)COC 19481075 343056286 /nfs/dbraw/zinc/05/62/86/343056286.db2.gz KFBPYCIKKFOGGC-ZCFIWIBFSA-N 1 0 160.217 -0.643 50 0 ABAARO C[NH2+]CC(=O)N[C@@H](C)COC 19481073 343056312 /nfs/dbraw/zinc/05/63/12/343056312.db2.gz KFBPYCIKKFOGGC-LURJTMIESA-N 1 0 160.217 -0.643 50 0 ABAARO CN(C)C(=O)[C@@H]1CC[NH2+]C1 19686032 343057902 /nfs/dbraw/zinc/05/79/02/343057902.db2.gz XFLOKZZHINFHNW-ZCFIWIBFSA-N 1 0 142.202 -0.316 50 0 in-vitro ABAARO CN(C)C(=O)[C@@H]1C[NH2+]CCO1 19686004 343058056 /nfs/dbraw/zinc/05/80/56/343058056.db2.gz BLBLRJCALSOJFU-LURJTMIESA-N 1 0 158.201 -0.937 50 0 in-vitro ABAARO Cc1nc(C2C[NH2+]C2)cc(=O)[nH]1 19686138 343058070 /nfs/dbraw/zinc/05/80/70/343058070.db2.gz UQWBUHRZFPLXGM-UHFFFAOYSA-N 1 0 165.196 -0.235 50 0 ABAARO CN(C)C(=O)[C@H]1C[NH2+]CCO1 19686006 343058205 /nfs/dbraw/zinc/05/82/05/343058205.db2.gz BLBLRJCALSOJFU-ZCFIWIBFSA-N 1 0 158.201 -0.937 50 0 in-vitro ABAARO C[C@]1(C(=O)N2CCOCC2)CCC[NH2+]1 19686136 343058208 /nfs/dbraw/zinc/05/82/08/343058208.db2.gz FHHCPGUHUYCNCE-SNVBAGLBSA-N 1 0 198.266 -0.013 50 0 ABAARO CCc1cc(=O)[nH]c(NCC[NH3+])n1 19689797 343058477 /nfs/dbraw/zinc/05/84/77/343058477.db2.gz PENSCUNKTNTVRT-UHFFFAOYSA-N 1 0 182.227 -0.297 50 0 ABAARO CNC(=O)[C@]1(C)C[NH2+]CCO1 19686422 343058546 /nfs/dbraw/zinc/05/85/46/343058546.db2.gz RIHYDLWKUQWPNC-ZETCQYMHSA-N 1 0 158.201 -0.889 50 0 ABAARO CNC(=O)[C@@]1(C)C[NH2+]CCO1 19686420 343058706 /nfs/dbraw/zinc/05/87/06/343058706.db2.gz RIHYDLWKUQWPNC-SSDOTTSWSA-N 1 0 158.201 -0.889 50 0 ABAARO CNC(=O)CC[NH2+]C[C@H]1CCCO1 19736963 343059249 /nfs/dbraw/zinc/05/92/49/343059249.db2.gz SZBXQCCVGTVNAS-MRVPVSSYSA-N 1 0 186.255 -0.109 50 0 ABAARO CN(C)CC[NH2+]CCO 19735285 343059254 /nfs/dbraw/zinc/05/92/54/343059254.db2.gz OOOOBVFKGSBICZ-UHFFFAOYSA-N 1 0 132.207 -0.870 50 0 in-vitro ABAARO CCC[NH2+]CCC(N)=O 19736927 343059259 /nfs/dbraw/zinc/05/92/59/343059259.db2.gz SIGUKDAUOIBDTF-UHFFFAOYSA-N 1 0 130.191 -0.139 50 0 ABAARO C[C@H]([NH3+])CN(C)C 19735137 343059353 /nfs/dbraw/zinc/05/93/53/343059353.db2.gz RRQHLOZQFPWDCA-YFKPBYRVSA-N 1 0 102.181 -0.105 50 0 in-vitro ABAARO C[C@H](C[NH3+])N1CCOCC1 19735758 343059415 /nfs/dbraw/zinc/05/94/15/343059415.db2.gz PKTHUBCDDJVKKA-SSDOTTSWSA-N 1 0 144.218 -0.334 50 0 in-vitro ABAARO CN1CCN(C)CC[NH+](C)CC1 19735929 343059421 /nfs/dbraw/zinc/05/94/21/343059421.db2.gz WLDGDTPNAKWAIR-UHFFFAOYSA-N 1 0 171.288 -0.205 50 0 ABAARO C[NH+](C)C1(C(=O)[O-])CC[NH2+]CC1 19735639 343059439 /nfs/dbraw/zinc/05/94/39/343059439.db2.gz HGEOLLFBMMRLDY-UHFFFAOYSA-N 1 0 172.228 -0.245 50 0 in-vitro ABAARO CN1CC[NH2+]C[C@@H]1CCO 19735734 343059485 /nfs/dbraw/zinc/05/94/85/343059485.db2.gz PPUMKKKFXCWRNH-ZETCQYMHSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO CNC(=O)CC[NH2+]C[C@@H]1CCCO1 19736962 343059491 /nfs/dbraw/zinc/05/94/91/343059491.db2.gz SZBXQCCVGTVNAS-QMMMGPOBSA-N 1 0 186.255 -0.109 50 0 ABAARO CN1CC[NH2+]C[C@H]1CCO 19735735 343059607 /nfs/dbraw/zinc/05/96/07/343059607.db2.gz PPUMKKKFXCWRNH-SSDOTTSWSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO C[C@H]1C[NH2+]CCN1C 19735486 343059614 /nfs/dbraw/zinc/05/96/14/343059614.db2.gz ARHYWWAJZDAYDJ-LURJTMIESA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO CN1CC[C@H]([NH3+])C1 19737037 343059799 /nfs/dbraw/zinc/05/97/99/343059799.db2.gz UNHOPMIDKWXFMF-YFKPBYRVSA-N 1 0 100.165 -0.351 50 0 in-vitro ABAARO C[C@]1(C(N)=O)CCC[NH2+]1 19749514 343059838 /nfs/dbraw/zinc/05/98/38/343059838.db2.gz KYJNYMVMZKFIKI-ZCFIWIBFSA-N 1 0 128.175 -0.386 50 0 ABAARO CNC(=O)CC[NH2+]CCCOC 19737018 343059905 /nfs/dbraw/zinc/05/99/05/343059905.db2.gz MEIHFESSCGSKMO-UHFFFAOYSA-N 1 0 174.244 -0.251 50 0 ABAARO Cc1noc(CC[NH3+])n1 19737060 343059907 /nfs/dbraw/zinc/05/99/07/343059907.db2.gz VRWWVRDLCMPKME-UHFFFAOYSA-N 1 0 127.147 -0.121 50 0 in-vitro ABAARO CNC(=O)CC[NH2+]C 19737002 343059977 /nfs/dbraw/zinc/05/99/77/343059977.db2.gz BZAGWSIKXFPLND-UHFFFAOYSA-N 1 0 116.164 -0.658 50 0 in-vitro ABAARO CNC(=O)CC[NH2+]CCOC 19736995 343060001 /nfs/dbraw/zinc/06/00/01/343060001.db2.gz MXAJCGISAUBJSD-UHFFFAOYSA-N 1 0 160.217 -0.642 50 0 in-vitro ABAARO CN1CC[C@@H]([NH3+])C1 19737036 343060020 /nfs/dbraw/zinc/06/00/20/343060020.db2.gz UNHOPMIDKWXFMF-RXMQYKEDSA-N 1 0 100.165 -0.351 50 0 in-vitro ABAARO CNC(=O)CC[NH2+]CCCO 19737005 343060080 /nfs/dbraw/zinc/06/00/80/343060080.db2.gz XQRXCSBUPHBNER-UHFFFAOYSA-N 1 0 160.217 -0.906 50 0 ABAARO C[C@@]1(C(N)=O)CCC[NH2+]1 19749513 343060088 /nfs/dbraw/zinc/06/00/88/343060088.db2.gz KYJNYMVMZKFIKI-LURJTMIESA-N 1 0 128.175 -0.386 50 0 in-vitro ABAARO C[C@H](C[NH3+])N(C)C 19794304 343060366 /nfs/dbraw/zinc/06/03/66/343060366.db2.gz WNLWBCIUNCAMPH-RXMQYKEDSA-N 1 0 102.181 -0.105 50 0 in-vitro ABAARO C[NH+](C)CCNc1cnnc(=O)[nH]1 19795413 343060371 /nfs/dbraw/zinc/06/03/71/343060371.db2.gz JJWSNEVWBBDGCU-UHFFFAOYSA-N 1 0 183.215 -0.449 50 0 ABAARO CCCNC(=O)CN1CC[NH2+]CC1 19803723 343060991 /nfs/dbraw/zinc/06/09/91/343060991.db2.gz RFHNUQVGWJTISN-UHFFFAOYSA-N 1 0 185.271 -0.582 50 0 in-vitro ABAARO CN(CCC[NH3+])S(C)(=O)=O 19834092 343061204 /nfs/dbraw/zinc/06/12/04/343061204.db2.gz CXRSTZVOJUPENN-UHFFFAOYSA-N 1 0 166.246 -0.773 50 0 in-vitro ABAARO CN1C(=O)[C@H]2C[C@@H]([NH3+])CC[C@H]2C1=O 19818499 343061321 /nfs/dbraw/zinc/06/13/21/343061321.db2.gz ZWBXUHHAGPPIKB-XVMARJQXSA-N 1 0 182.223 -0.271 50 0 ABAARO C[C@H](O)C[NH+]1CCOCC1 19943449 343064489 /nfs/dbraw/zinc/06/44/89/343064489.db2.gz YAXQOLYGKLGQKA-ZETCQYMHSA-N 1 0 145.202 -0.301 50 0 in-vitro ABAARO CC(C)NC(=O)CN1CC[NH2+]CC1 19942920 343064633 /nfs/dbraw/zinc/06/46/33/343064633.db2.gz FFOHTSTWXWJGQR-UHFFFAOYSA-N 1 0 185.271 -0.584 50 0 in-vitro ABAARO Cc1nn(C)cc1CNCC[NH3+] 19957624 343065060 /nfs/dbraw/zinc/06/50/60/343065060.db2.gz OEKQEVZLTRNFBK-UHFFFAOYSA-N 1 0 168.244 -0.223 50 0 ABAARO CC(C)NC(=O)[C@@H](C)N1CC[NH2+]CC1 19976863 343065726 /nfs/dbraw/zinc/06/57/26/343065726.db2.gz VMGKQRQGNUCHLD-SECBINFHSA-N 1 0 199.298 -0.195 50 0 in-vitro ABAARO C[C@@]12CCC(=O)N1CC[NH2+]2 20029323 343065829 /nfs/dbraw/zinc/06/58/29/343065829.db2.gz MMWGHXITWAALJO-ZETCQYMHSA-N 1 0 140.186 -0.072 50 0 biogenic ABAARO C[NH+](C)CCN1C(=O)C=CC1=O 19972278 343065883 /nfs/dbraw/zinc/06/58/83/343065883.db2.gz MTEYNFUBAMXQME-UHFFFAOYSA-N 1 0 168.196 -0.527 50 0 in-vitro ABAARO CC[C@H](C)NC(=O)CN1CC[NH2+]CC1 19976559 343066001 /nfs/dbraw/zinc/06/60/01/343066001.db2.gz LBYYAPDSZMMRDD-VIFPVBQESA-N 1 0 199.298 -0.194 50 0 in-vitro ABAARO C[C@H](C(=O)NC1CC1)N1CC[NH2+]CC1 19976869 343066020 /nfs/dbraw/zinc/06/60/20/343066020.db2.gz LNIKQZSKGDWGHM-MRVPVSSYSA-N 1 0 197.282 -0.441 50 0 ABAARO C[C@]12CCC(=O)N1CC[NH2+]2 20029325 343066400 /nfs/dbraw/zinc/06/64/00/343066400.db2.gz MMWGHXITWAALJO-SSDOTTSWSA-N 1 0 140.186 -0.072 50 0 biogenic ABAARO CN(C)[C@@H](C[NH3+])c1cnn(C)c1 20075358 343067129 /nfs/dbraw/zinc/06/71/29/343067129.db2.gz IORQNLKFRABVIQ-QMMMGPOBSA-N 1 0 168.244 -0.019 50 0 in-vitro ABAARO CN(C)[C@H](C[NH3+])c1cnn(C)c1 20075360 343067318 /nfs/dbraw/zinc/06/73/18/343067318.db2.gz IORQNLKFRABVIQ-MRVPVSSYSA-N 1 0 168.244 -0.019 50 0 in-vitro ABAARO CN(C)S(=O)(=O)CCC[NH3+] 20180057 343068615 /nfs/dbraw/zinc/06/86/15/343068615.db2.gz AYOQIIXWVSSNSR-UHFFFAOYSA-N 1 0 166.246 -0.773 50 0 ABAARO CC(C)[NH2+]CCOCCO 20198808 343068958 /nfs/dbraw/zinc/06/89/58/343068958.db2.gz RBZQLPFPTPQBEI-UHFFFAOYSA-N 1 0 147.218 -0.007 50 0 in-vitro ABAARO CN1CC[N@H+](C)[C@@H](CO)C1 20230985 343069996 /nfs/dbraw/zinc/06/99/96/343069996.db2.gz ZEHZRJZZIYNPKU-SSDOTTSWSA-N 1 0 144.218 -0.776 50 0 in-vitro ABAARO CNC(=S)N1CCC([NH3+])CC1 20220254 343070050 /nfs/dbraw/zinc/07/00/50/343070050.db2.gz ZNKGZKSSPOXVCP-UHFFFAOYSA-N 1 0 173.285 -0.086 50 0 ABAARO C[C@H]([NH3+])CN1CCOC1=O 20262226 343070266 /nfs/dbraw/zinc/07/02/66/343070266.db2.gz RQRUTSWFLIMKIB-YFKPBYRVSA-N 1 0 144.174 -0.214 50 0 in-vitro ABAARO Cc1noc(CN2CC[NH2+]CC2)n1 20253469 343070382 /nfs/dbraw/zinc/07/03/82/343070382.db2.gz ZPILVYYNTOVCNM-UHFFFAOYSA-N 1 0 182.227 -0.217 50 0 in-vitro ABAARO Cc1nnc(N2CC[NH2+]CC2)n1C 20270688 343070809 /nfs/dbraw/zinc/07/08/09/343070809.db2.gz SWVRJSMARRFTJE-UHFFFAOYSA-N 1 0 181.243 -0.467 50 0 ABAARO CC(C)NC(=O)CN1CCC[NH2+]CC1 20281840 343070830 /nfs/dbraw/zinc/07/08/30/343070830.db2.gz WCQJHHOKHWCKAO-UHFFFAOYSA-N 1 0 199.298 -0.194 50 0 ABAARO CC(C)NC(=O)CCN1CC[NH2+]CC1 20270002 343070842 /nfs/dbraw/zinc/07/08/42/343070842.db2.gz GMSHQFPHORXMEW-UHFFFAOYSA-N 1 0 199.298 -0.194 50 0 ABAARO Cc1nnc(N2CC[NH2+]CC2)o1 20270612 343070976 /nfs/dbraw/zinc/07/09/76/343070976.db2.gz SKNLWDYBDCYYCX-UHFFFAOYSA-N 1 0 168.200 -0.212 50 0 ABAARO CNC(=O)[C@H](C)N1CC[NH2+]CC1 20385781 343072625 /nfs/dbraw/zinc/07/26/25/343072625.db2.gz IMQHIINHJPWESW-ZETCQYMHSA-N 1 0 171.244 -0.974 50 0 in-vitro ABAARO CNC(=O)[C@@H](C)N1CC[NH2+]CC1 20385776 343072795 /nfs/dbraw/zinc/07/27/95/343072795.db2.gz IMQHIINHJPWESW-SSDOTTSWSA-N 1 0 171.244 -0.974 50 0 in-vitro ABAARO CN(CC[NH3+])[C@H]1CCS(=O)(=O)C1 20397714 343072957 /nfs/dbraw/zinc/07/29/57/343072957.db2.gz LGKDORJFTHQREJ-ZETCQYMHSA-N 1 0 192.284 -0.936 50 0 ABAARO CN1CC[NH2+]C[C@H](CO)C1 20442417 343073607 /nfs/dbraw/zinc/07/36/07/343073607.db2.gz CUIRRVACBQLGDI-ZETCQYMHSA-N 1 0 144.218 -0.870 50 0 ABAARO C[NH+](C)CCN1CCOCC1 21299346 343075271 /nfs/dbraw/zinc/07/52/71/343075271.db2.gz PMHXGHYANBXRSZ-UHFFFAOYSA-N 1 0 158.245 -0.120 50 0 ABAARO Cc1cc(NCC[NH3+])n2ncnc2n1 21948887 343075630 /nfs/dbraw/zinc/07/56/30/343075630.db2.gz DROUECPSPOUPDI-UHFFFAOYSA-N 1 0 192.226 -0.197 50 0 ABAARO C[NH2+]CC(=O)NCc1ccncc1 21812888 343075794 /nfs/dbraw/zinc/07/57/94/343075794.db2.gz MSFXVFZUVNCOBV-UHFFFAOYSA-N 1 0 179.223 -0.083 50 0 ABAARO CN(C)C(=O)CN1CCC([NH3+])CC1 21966987 343076380 /nfs/dbraw/zinc/07/63/80/343076380.db2.gz RHPNKVFDLURNGI-UHFFFAOYSA-N 1 0 185.271 -0.502 50 0 in-vitro ABAARO CC[C@H]1CNCC[NH2+]1 21953239 343076629 /nfs/dbraw/zinc/07/66/29/343076629.db2.gz DXOHZOPKNFZZAD-LURJTMIESA-N 1 0 114.192 -0.042 50 0 in-vitro ABAARO CC(C)[C@](C)([NH3+])C(N)=O 21983229 343076879 /nfs/dbraw/zinc/07/68/79/343076879.db2.gz YCPQUHCGFDFLSI-LURJTMIESA-N 1 0 130.191 -0.155 50 0 in-vitro ABAARO CN1C[C@@H]2C[C@H]1C[NH2+]2 22026847 343077628 /nfs/dbraw/zinc/07/76/28/343077628.db2.gz YFDRYBUJCGOYCQ-WDSKDSINSA-N 1 0 112.176 -0.338 50 0 in-vitro ABAARO C[NH+](C)[C@H]1COC[C@@H]1O 22002047 343077714 /nfs/dbraw/zinc/07/77/14/343077714.db2.gz AGZUJWAKYFHDAV-WDSKDSINSA-N 1 0 131.175 -0.692 50 0 ABAARO C[C@H]1NCC[NH2+][C@@H]1C 22033493 343078416 /nfs/dbraw/zinc/07/84/16/343078416.db2.gz COWPTMLRSANSMQ-PHDIDXHHSA-N 1 0 114.192 -0.044 50 0 in-vitro ABAARO CC(C)NC(=O)CN1CCC([NH3+])CC1 22149743 343079736 /nfs/dbraw/zinc/07/97/36/343079736.db2.gz PESYFYBICDURCT-UHFFFAOYSA-N 1 0 199.298 -0.066 50 0 in-vitro ABAARO CCC[NH2+]CC(N)=O 22162725 343079758 /nfs/dbraw/zinc/07/97/58/343079758.db2.gz LKZRYXDGZQOPNA-UHFFFAOYSA-N 1 0 116.164 -0.529 50 0 in-vitro ABAARO C[C@H]1CN(C(=O)CC[NH3+])C[C@@H](C)O1 22172891 343080232 /nfs/dbraw/zinc/08/02/32/343080232.db2.gz QPDIQZGLNRDWLL-OCAPTIKFSA-N 1 0 186.255 -0.029 50 0 ABAARO C[C@H]1CN(C(=O)CC[NH3+])C[C@H](C)O1 22172894 343080334 /nfs/dbraw/zinc/08/03/34/343080334.db2.gz QPDIQZGLNRDWLL-YUMQZZPRSA-N 1 0 186.255 -0.029 50 0 ABAARO C[NH+](C)CCNC(N)=O 22174263 343080435 /nfs/dbraw/zinc/08/04/35/343080435.db2.gz HJBKBFDBNBYNDI-UHFFFAOYSA-N 1 0 131.179 -0.784 50 0 ABAARO COC(=O)c1cc(C[NH3+])on1 22204033 343080673 /nfs/dbraw/zinc/08/06/73/343080673.db2.gz WYHRMWNCHBITDZ-UHFFFAOYSA-N 1 0 156.141 -0.080 50 0 ABAARO C[C@H]1C[NH2+][C@H](C)CN1CCO 22584210 343081881 /nfs/dbraw/zinc/08/18/81/343081881.db2.gz DEMJSCKEDLLJBK-SFYZADRCSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO CCCCOC[C@@H](O)CNCC[NH3+] 22859531 343082238 /nfs/dbraw/zinc/08/22/38/343082238.db2.gz MOLASALLZSDMCN-VIFPVBQESA-N 1 0 190.287 -0.288 50 0 ABAARO CCn1ccnc1C[NH2+]CCO 22861575 343082438 /nfs/dbraw/zinc/08/24/38/343082438.db2.gz AWXJZEXZSGNQID-UHFFFAOYSA-N 1 0 169.228 -0.015 50 0 ABAARO C[C@H]([NH3+])CN1CCCC1=O 23068170 343082839 /nfs/dbraw/zinc/08/28/39/343082839.db2.gz SRQRJFRBBMWDKF-LURJTMIESA-N 1 0 142.202 -0.044 50 0 in-vitro ABAARO CN1C[C@H]2C[C@@H]1C[NH2+]2 22913593 343082880 /nfs/dbraw/zinc/08/28/80/343082880.db2.gz YFDRYBUJCGOYCQ-PHDIDXHHSA-N 1 0 112.176 -0.338 50 0 in-vitro ABAARO CN1C[C@H]2[NH2+]CC[C@@H]2C1 22921641 343082963 /nfs/dbraw/zinc/08/29/63/343082963.db2.gz DLUDAUJQMXTXGQ-RNFRBKRXSA-N 1 0 126.203 -0.090 50 0 in-vitro ABAARO CN1CC([NH3+])C1 22927605 343083023 /nfs/dbraw/zinc/08/30/23/343083023.db2.gz BIWZYRJXBPPLLA-UHFFFAOYSA-N 1 0 86.138 -0.741 50 0 in-vitro ABAARO C[NH2+]CCN1CCOCC1 23093598 343083238 /nfs/dbraw/zinc/08/32/38/343083238.db2.gz WWXPJKGWWPWBTB-UHFFFAOYSA-N 1 0 144.218 -0.462 50 0 in-vitro ABAARO CN1CC[NH+](CC(N)=S)CC1 23354511 343083286 /nfs/dbraw/zinc/08/32/86/343083286.db2.gz KAUKVYOVJQGSKW-UHFFFAOYSA-N 1 0 173.285 -0.480 50 0 in-vitro ABAARO CN1CC[C@@H]2C[NH2+]C[C@@H]21 23249381 343083472 /nfs/dbraw/zinc/08/34/72/343083472.db2.gz PFZIWBWEHFZIMT-RQJHMYQMSA-N 1 0 126.203 -0.090 50 0 in-vitro ABAARO CN(C1C[NH2+]C1)C1COC1 23887053 343084783 /nfs/dbraw/zinc/08/47/83/343084783.db2.gz NQAZWQTURNLSRZ-UHFFFAOYSA-N 1 0 142.202 -0.711 50 0 in-vitro ABAARO C1C[C@@H]2OCCO[C@H]2C[NH2+]1 24181279 343085301 /nfs/dbraw/zinc/08/53/01/343085301.db2.gz ILUCEYQSSPPTTB-BQBZGAKWSA-N 1 0 143.186 -0.236 50 0 ABAARO [NH3+]C[C@@H]1OC[C@@H]2COCC[C@@H]21 24054817 343085455 /nfs/dbraw/zinc/08/54/55/343085455.db2.gz YYRXJVNRYRTQBJ-FXQIFTODSA-N 1 0 157.213 -0.003 50 0 ABAARO Nc1ncnc2c1C[NH2+]CC2 24625311 343086552 /nfs/dbraw/zinc/08/65/52/343086552.db2.gz JVGPRASOJVWZHF-UHFFFAOYSA-N 1 0 150.185 -0.296 50 0 ABAARO [NH3+]Cc1[nH]nc2c1COCC2 24731324 343086578 /nfs/dbraw/zinc/08/65/78/343086578.db2.gz WNPSCZXFICPTIL-UHFFFAOYSA-N 1 0 153.185 -0.059 50 0 ABAARO Cc1cc(=O)n(CC[NH3+])cn1 26420745 343087794 /nfs/dbraw/zinc/08/77/94/343087794.db2.gz NTUNUJOFFAFXTP-UHFFFAOYSA-N 1 0 153.185 -0.490 50 0 ABAARO CC(C)n1nnnc1C[NH3+] 26466866 343088392 /nfs/dbraw/zinc/08/83/92/343088392.db2.gz ZWOWCPJESXNFLH-UHFFFAOYSA-N 1 0 141.178 -0.287 50 0 ABAARO CC(C)n1nnnc1CC[NH3+] 26466879 343088524 /nfs/dbraw/zinc/08/85/24/343088524.db2.gz OHSWYYUOEGZHFA-UHFFFAOYSA-N 1 0 155.205 -0.245 50 0 ABAARO C[NH2+]CCC(=O)NC1CC1 26476000 343088673 /nfs/dbraw/zinc/08/86/73/343088673.db2.gz MIUSNWYSJQKIHM-UHFFFAOYSA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CCn1cc([C@@H](O)C[NH3+])cn1 26472731 343088733 /nfs/dbraw/zinc/08/87/33/343088733.db2.gz SBDVCNXINPNTRT-ZETCQYMHSA-N 1 0 155.201 -0.105 50 0 ABAARO C[NH2+]CCCO 26476037 343088747 /nfs/dbraw/zinc/08/87/47/343088747.db2.gz KRGXWTOLFOPIKV-UHFFFAOYSA-N 1 0 89.138 -0.412 50 0 ABAARO CCn1cc([C@H](O)C[NH3+])cn1 26472738 343088748 /nfs/dbraw/zinc/08/87/48/343088748.db2.gz SBDVCNXINPNTRT-SSDOTTSWSA-N 1 0 155.201 -0.105 50 0 ABAARO C[NH2+]CCC(=O)N1CCN(C)CC1 26476015 343088749 /nfs/dbraw/zinc/08/87/49/343088749.db2.gz YWIINESWJWUPGZ-UHFFFAOYSA-N 1 0 185.271 -0.630 50 0 ABAARO C[NH+](C)[C@@H]1COC[C@H]1O 26894010 343090303 /nfs/dbraw/zinc/09/03/03/343090303.db2.gz AGZUJWAKYFHDAV-PHDIDXHHSA-N 1 0 131.175 -0.692 50 0 ABAARO C[C@H]1CC[NH2+]CC[NH2+]1 26896559 343090719 /nfs/dbraw/zinc/09/07/19/343090719.db2.gz PCSCFJLGJHWKJL-LURJTMIESA-N 1 0 114.192 -0.042 50 0 in-vitro ABAARO C[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 26898421 343090725 /nfs/dbraw/zinc/09/07/25/343090725.db2.gz YQURLNGUWNDBIR-RNFRBKRXSA-N 1 0 126.203 -0.233 50 0 in-vitro ABAARO CC(C)[C@@H](O)C[NH3+] 26896602 343090773 /nfs/dbraw/zinc/09/07/73/343090773.db2.gz KYUPIHBUKDNZKE-YFKPBYRVSA-N 1 0 103.165 -0.038 50 0 in-vitro ABAARO CC1C[NH2+]CC[NH2+]C1 26896720 343090897 /nfs/dbraw/zinc/09/08/97/343090897.db2.gz VMJOIXFVKVPLRQ-UHFFFAOYSA-N 1 0 114.192 -0.185 50 0 in-vitro ABAARO CC(C)[C@H](O)C[NH3+] 26896604 343090912 /nfs/dbraw/zinc/09/09/12/343090912.db2.gz KYUPIHBUKDNZKE-RXMQYKEDSA-N 1 0 103.165 -0.038 50 0 in-vitro ABAARO C[C@]12C[NH2+]C[C@](C)(CN(C=O)C1)C2=O 31775787 343094101 /nfs/dbraw/zinc/09/41/01/343094101.db2.gz VEBVOFDMDLVPKL-AOOOYVTPSA-N 1 0 196.250 -0.357 50 0 biogenic ABAARO C[NH2+]CC(C)(C)O 32005327 343095104 /nfs/dbraw/zinc/09/51/04/343095104.db2.gz KYCZVVFGMGLNPL-UHFFFAOYSA-N 1 0 103.165 -0.023 50 0 in-vitro ABAARO CN(CCO)[C@@H]1CC[NH2+]C1 31996658 343095282 /nfs/dbraw/zinc/09/52/82/343095282.db2.gz NVGQSNNWKLLATJ-SSDOTTSWSA-N 1 0 144.218 -0.728 50 0 ABAARO C[C@H](O)C[NH+]1CCN(C)CC1 32005836 343095295 /nfs/dbraw/zinc/09/52/95/343095295.db2.gz PCAFNJDUSMKKHJ-QMMMGPOBSA-N 1 0 158.245 -0.385 50 0 in-vitro ABAARO C[NH2+]CCC(=O)N1CCOCC1 32094303 343097310 /nfs/dbraw/zinc/09/73/10/343097310.db2.gz IMAMKARUKQLJAD-UHFFFAOYSA-N 1 0 172.228 -0.545 50 0 ABAARO C[N@@H+]1[C@H]2CC[C@@H]1CC(=O)NC2 32226512 343101491 /nfs/dbraw/zinc/10/14/91/343101491.db2.gz ZPLMTUXXQQUKDH-RQJHMYQMSA-N 1 0 154.213 -0.031 50 0 ABAARO C[NH2+]CCC(=O)OC 32627746 343102575 /nfs/dbraw/zinc/10/25/75/343102575.db2.gz NGNUXOCKVMKGQL-UHFFFAOYSA-N 1 0 117.148 -0.231 50 0 in-vitro ABAARO CNC(=O)C[C@H](C)[NH2+]C 33414672 343104637 /nfs/dbraw/zinc/10/46/37/343104637.db2.gz ZPVCSLQZDVRAPF-YFKPBYRVSA-N 1 0 130.191 -0.270 50 0 ABAARO Cc1ccc(=O)n(CC[NH3+])n1 33420592 343104698 /nfs/dbraw/zinc/10/46/98/343104698.db2.gz COWPKEBMVDXJMB-UHFFFAOYSA-N 1 0 153.185 -0.490 50 0 ABAARO CC(C)N1C[C@H]([NH3+])[C@@H](O)C1 33414662 343104796 /nfs/dbraw/zinc/10/47/96/343104796.db2.gz QUGVYQWQGIUEHV-BQBZGAKWSA-N 1 0 144.218 -0.601 50 0 ABAARO C[C@H](O)C[NH2+][C@@H](C)CO 33975134 343108557 /nfs/dbraw/zinc/10/85/57/343108557.db2.gz KNMBQWZVFYSZCC-WDSKDSINSA-N 1 0 133.191 -0.662 50 0 in-vitro ABAARO C[C@H](CO)[C@@H](C)[NH3+] 33961343 343108587 /nfs/dbraw/zinc/10/85/87/343108587.db2.gz PTQQVFJSDCETDR-RFZPGFLSSA-N 1 0 103.165 -0.038 50 0 in-vitro ABAARO CNC(=O)[C@@H]([NH3+])CCSC 34070143 343109533 /nfs/dbraw/zinc/10/95/33/343109533.db2.gz IRZOJKYRJZTMOW-YFKPBYRVSA-N 1 0 162.258 -0.187 50 0 in-vitro ABAARO OC12CC[NH+](CC1)C2 34075364 343109857 /nfs/dbraw/zinc/10/98/57/343109857.db2.gz DSNGLKATJGBVIX-UHFFFAOYSA-N 1 0 113.160 -0.173 50 0 ABAARO CC[C@](C)([NH3+])C(N)=O 34283540 343115804 /nfs/dbraw/zinc/11/58/04/343115804.db2.gz YLYOSYIKDVALRB-YFKPBYRVSA-N 1 0 116.164 -0.401 50 0 in-vitro ABAARO CNC(=O)C[NH+](C)C 34102262 343110713 /nfs/dbraw/zinc/11/07/13/343110713.db2.gz JEBQLPWDWZIMSY-UHFFFAOYSA-N 1 0 116.164 -0.706 50 0 in-vitro ABAARO Cc1nc2c(c(=O)[nH]1)C[NH2+]CC2 34135550 343111722 /nfs/dbraw/zinc/11/17/22/343111722.db2.gz RVZBURGBHNSVIF-UHFFFAOYSA-N 1 0 165.196 -0.276 50 0 in-vitro ABAARO NC(=O)[C@H](O)[C@H]([NH3+])Cc1ccccc1 34174544 343112334 /nfs/dbraw/zinc/11/23/34/343112334.db2.gz JAYYJZZOYTVNHH-RKDXNWHRSA-N 1 0 194.234 -0.597 50 0 in-vitro ABAARO NC(=O)[C@H](O)[C@@H]([NH3+])Cc1ccccc1 34174543 343112348 /nfs/dbraw/zinc/11/23/48/343112348.db2.gz JAYYJZZOYTVNHH-DTWKUNHWSA-N 1 0 194.234 -0.597 50 0 in-vitro ABAARO CC1(C)[NH2+]C[C@H]1N 34179189 343112384 /nfs/dbraw/zinc/11/23/84/343112384.db2.gz ZCEXCGGKCZIFOF-SCSAIBSYSA-N 1 0 100.165 -0.305 50 0 ABAARO NC(=O)[C@@H](O)[C@@H]([NH3+])Cc1ccccc1 34174541 343112399 /nfs/dbraw/zinc/11/23/99/343112399.db2.gz JAYYJZZOYTVNHH-IUCAKERBSA-N 1 0 194.234 -0.597 50 0 in-vitro ABAARO NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1 34174542 343112517 /nfs/dbraw/zinc/11/25/17/343112517.db2.gz JAYYJZZOYTVNHH-BDAKNGLRSA-N 1 0 194.234 -0.597 50 0 in-vitro ABAARO C[C@H]1CN(C)C[C@@H]1[NH3+] 34191360 343113222 /nfs/dbraw/zinc/11/32/22/343113222.db2.gz QWUYUMSIOXRISF-WDSKDSINSA-N 1 0 114.192 -0.105 50 0 in-vitro ABAARO C[C@]1([NH3+])CCNC1=O 34244719 343114643 /nfs/dbraw/zinc/11/46/43/343114643.db2.gz ADCBCVDWUYMSGD-YFKPBYRVSA-N 1 0 114.148 -0.776 50 0 ABAARO CC[C@@](C)([NH3+])C(N)=O 34283541 343115729 /nfs/dbraw/zinc/11/57/29/343115729.db2.gz YLYOSYIKDVALRB-RXMQYKEDSA-N 1 0 116.164 -0.401 50 0 in-vitro ABAARO C[C@]1(O)CC[NH2+]C1 34321169 343116275 /nfs/dbraw/zinc/11/62/75/343116275.db2.gz ILBDVRCFTYQLOE-YFKPBYRVSA-N 1 0 101.149 -0.269 50 0 in-vitro ABAARO C[C@H]1C[NH2+]CCN1C[C@@H](C)O 34328148 343116696 /nfs/dbraw/zinc/11/66/96/343116696.db2.gz VETIDONBPBWNCY-JGVFFNPUSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO C[C@H]1C[NH2+]CCN1CCO 34355600 343117123 /nfs/dbraw/zinc/11/71/23/343117123.db2.gz SDMNEUXIWBRMPK-ZETCQYMHSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO CN(C)C1(C)C[NH2+]C1 34384385 343117646 /nfs/dbraw/zinc/11/76/46/343117646.db2.gz ZUGCXQDQYRDQTR-UHFFFAOYSA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO C[C@H]1NC(=[NH2+])NC(N(C)C)=[NH+]1 34380901 343117705 /nfs/dbraw/zinc/11/77/05/343117705.db2.gz GFICWFZTBXUVIG-BYPYZUCNSA-N 1 0 155.205 -0.832 50 0 ABAARO CC1(N)C[NH2+]C1 34384380 343117718 /nfs/dbraw/zinc/11/77/18/343117718.db2.gz PYBBRDLRXFWWFU-UHFFFAOYSA-N 1 0 86.138 -0.693 50 0 in-vitro ABAARO C[NH2+]CCN(C)CCO 34407902 343118239 /nfs/dbraw/zinc/11/82/39/343118239.db2.gz AFYRRIVBYFQVJL-UHFFFAOYSA-N 1 0 132.207 -0.870 50 0 ABAARO CC[C@@H](C[NH3+])CO 34539083 343121076 /nfs/dbraw/zinc/12/10/76/343121076.db2.gz DHPOUEPMENIWGX-YFKPBYRVSA-N 1 0 103.165 -0.036 50 0 ABAARO CC[C@H](C[NH3+])CO 34539084 343121159 /nfs/dbraw/zinc/12/11/59/343121159.db2.gz DHPOUEPMENIWGX-RXMQYKEDSA-N 1 0 103.165 -0.036 50 0 ABAARO CC1(O)C[NH2+]C1 34632695 343124054 /nfs/dbraw/zinc/12/40/54/343124054.db2.gz LDLAEUFQUOXALI-UHFFFAOYSA-N 1 0 87.122 -0.659 50 0 in-vitro ABAARO C[C@H]1[NH2+]C[C@@H]1O 34625760 343124159 /nfs/dbraw/zinc/12/41/59/343124159.db2.gz QIFJASJJDSEUFV-DMTCNVIQSA-N 1 0 87.122 -0.661 50 0 in-vitro ABAARO Cc1[nH][nH]c(=O)c1CC[NH3+] 34676241 343124392 /nfs/dbraw/zinc/12/43/92/343124392.db2.gz GTTHJSHNPZUIAV-UHFFFAOYSA-N 1 0 141.174 -0.075 50 0 in-vitro ABAARO CC(C)NC(=O)[C@H]([NH3+])CCC(N)=O 34770007 343125118 /nfs/dbraw/zinc/12/51/18/343125118.db2.gz ZHJYJFVPTMDSHW-ZCFIWIBFSA-N 1 0 187.243 -0.896 50 0 ABAARO CC(C)NC(=O)[C@@H]([NH3+])CCC(N)=O 34770009 343125228 /nfs/dbraw/zinc/12/52/28/343125228.db2.gz ZHJYJFVPTMDSHW-LURJTMIESA-N 1 0 187.243 -0.896 50 0 ABAARO C[C@H]1C[NH2+]C[C@H](C)N1 34781149 343125253 /nfs/dbraw/zinc/12/52/53/343125253.db2.gz IFNWESYYDINUHV-WDSKDSINSA-N 1 0 114.192 -0.044 50 0 ABAARO C[C@H](CO)[NH+]1CCOCC1 34925167 343125583 /nfs/dbraw/zinc/12/55/83/343125583.db2.gz GPRXBRDKYYXGEU-SSDOTTSWSA-N 1 0 145.202 -0.301 50 0 in-vitro ABAARO CCC(=O)N[C@@H]1CC[NH2+]C1 36286643 343143349 /nfs/dbraw/zinc/14/33/49/343143349.db2.gz JTOGNXBWLDRNON-ZCFIWIBFSA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CN(C)C(=O)C[NH+]1CCC(O)CC1 34980610 343127174 /nfs/dbraw/zinc/12/71/74/343127174.db2.gz MJBOPNMXUGXHHW-UHFFFAOYSA-N 1 0 186.255 -0.469 50 0 in-vitro ABAARO CC[C@H]([NH3+])C(=O)OC 35186321 343129727 /nfs/dbraw/zinc/12/97/27/343129727.db2.gz ZZWPOYPWQTUZDY-BYPYZUCNSA-N 1 0 117.148 -0.103 50 0 in-vitro ABAARO CC[C@@H]([NH3+])C(=O)OC 35186322 343129779 /nfs/dbraw/zinc/12/97/79/343129779.db2.gz ZZWPOYPWQTUZDY-SCSAIBSYSA-N 1 0 117.148 -0.103 50 0 in-vitro ABAARO CC(C)NC(=O)NCC[NH3+] 35287446 343131808 /nfs/dbraw/zinc/13/18/08/343131808.db2.gz AKJJTXGNHCANIF-UHFFFAOYSA-N 1 0 145.206 -0.347 50 0 in-vitro ABAARO C[C@H](CO)[NH2+]CC(=O)NC(C)(C)C 35604369 343134289 /nfs/dbraw/zinc/13/42/89/343134289.db2.gz ZSKPPNNKKAMGEU-SSDOTTSWSA-N 1 0 188.271 -0.129 50 0 ABAARO C[C@H]([NH3+])C(=O)NC(C)(C)CO 35605332 343134480 /nfs/dbraw/zinc/13/44/80/343134480.db2.gz RFQSRALUDVVSLW-YFKPBYRVSA-N 1 0 160.217 -0.779 50 0 ABAARO CC(C)[C@@H]([NH3+])C(=O)NC(C)(C)CO 35605342 343134617 /nfs/dbraw/zinc/13/46/17/343134617.db2.gz FNZYGJNMAOCACX-SSDOTTSWSA-N 1 0 188.271 -0.143 50 0 ABAARO CC(C)[C@H]([NH3+])C(=O)NC(C)(C)CO 35605338 343134824 /nfs/dbraw/zinc/13/48/24/343134824.db2.gz FNZYGJNMAOCACX-ZETCQYMHSA-N 1 0 188.271 -0.143 50 0 ABAARO C[NH2+]C1CCS(=O)(=O)CC1 35652058 343135466 /nfs/dbraw/zinc/13/54/66/343135466.db2.gz GZCQKWYJTWFNEX-UHFFFAOYSA-N 1 0 163.242 -0.217 50 0 in-vitro ABAARO Cc1nnc(C[NH3+])n1C 35695728 343137071 /nfs/dbraw/zinc/13/70/71/343137071.db2.gz CEHWOQJCKWKFJD-UHFFFAOYSA-N 1 0 126.163 -0.418 50 0 in-vitro ABAARO Cc1nnc(CN2CC[NH2+]CC2)n1C 35695674 343137077 /nfs/dbraw/zinc/13/70/77/343137077.db2.gz SOCVPQWVIKNPAG-UHFFFAOYSA-N 1 0 195.270 -0.471 50 0 in-vitro ABAARO C[C@H]1COCCN1CC[NH3+] 35774147 343138746 /nfs/dbraw/zinc/13/87/46/343138746.db2.gz AKRYVGKRXDTOBA-ZETCQYMHSA-N 1 0 144.218 -0.334 50 0 in-vitro ABAARO C[C@H]1COCCN1C(N)=[NH2+] 35776820 343138947 /nfs/dbraw/zinc/13/89/47/343138947.db2.gz QQDAUKDZYJIYME-YFKPBYRVSA-N 1 0 143.190 -0.399 50 0 ABAARO C[NH2+]CCCNC(C)=O 36280075 343143280 /nfs/dbraw/zinc/14/32/80/343143280.db2.gz OVFQJXJSSRLTRQ-UHFFFAOYSA-N 1 0 130.191 -0.268 50 0 in-vitro ABAARO CCC(=O)N[C@H]1CC[NH2+]C1 36286645 343143517 /nfs/dbraw/zinc/14/35/17/343143517.db2.gz JTOGNXBWLDRNON-LURJTMIESA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CN1CCC[NH2+]CC1=O 36377982 343144581 /nfs/dbraw/zinc/14/45/81/343144581.db2.gz UCVJSGPCVKPWLY-UHFFFAOYSA-N 1 0 128.175 -0.562 50 0 in-vitro ABAARO C[NH+](C)C[C@H](O)Cn1cc(N)cn1 36683262 343148074 /nfs/dbraw/zinc/14/80/74/343148074.db2.gz FKYHZSPIYLDCFV-QMMMGPOBSA-N 1 0 184.243 -0.612 50 0 in-vitro ABAARO CN(Cc1ccncc1)C(=O)C[NH3+] 36776837 343149962 /nfs/dbraw/zinc/14/99/62/343149962.db2.gz XRPROSVPWUUCLT-UHFFFAOYSA-N 1 0 179.223 -0.001 50 0 in-vitro ABAARO CCC[NH2+][C@@H]1CC(=O)N(C)C1=O 36850533 343151171 /nfs/dbraw/zinc/15/11/71/343151171.db2.gz DLIUQBXEHKZQEP-ZCFIWIBFSA-N 1 0 170.212 -0.257 50 0 in-vitro ABAARO CC[C@@H]([NH3+])C(=O)N[C@@H](C)COC 36871113 343151382 /nfs/dbraw/zinc/15/13/82/343151382.db2.gz DFGAHAFHVOEIRP-NKWVEPMBSA-N 1 0 174.244 -0.125 50 0 ABAARO CC[C@H]([NH3+])C(=O)N(C)C 36871408 343151402 /nfs/dbraw/zinc/15/14/02/343151402.db2.gz WRVUTVMOKGGDME-YFKPBYRVSA-N 1 0 130.191 -0.188 50 0 ABAARO CC[C@@H]([NH3+])C(=O)NCCOC 36871017 343151414 /nfs/dbraw/zinc/15/14/14/343151414.db2.gz MLSLRCUESVQPPY-ZCFIWIBFSA-N 1 0 160.217 -0.514 50 0 ABAARO CC[C@H]([NH3+])C(=O)N1CCOCC1 36871000 343151432 /nfs/dbraw/zinc/15/14/32/343151432.db2.gz KCTSYDSISOQLMH-ZETCQYMHSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO CC[C@H]([NH3+])C(=O)N[C@H](C)COC 36871114 343151451 /nfs/dbraw/zinc/15/14/51/343151451.db2.gz DFGAHAFHVOEIRP-RQJHMYQMSA-N 1 0 174.244 -0.125 50 0 ABAARO CC[C@H]([NH3+])C(=O)NCCOC 36871016 343151529 /nfs/dbraw/zinc/15/15/29/343151529.db2.gz MLSLRCUESVQPPY-LURJTMIESA-N 1 0 160.217 -0.514 50 0 ABAARO CC[C@@H]([NH3+])C(=O)N(C)C 36871409 343151548 /nfs/dbraw/zinc/15/15/48/343151548.db2.gz WRVUTVMOKGGDME-RXMQYKEDSA-N 1 0 130.191 -0.188 50 0 ABAARO CC[C@@H]([NH3+])C(=O)N1CCC(O)CC1 36871379 343151677 /nfs/dbraw/zinc/15/16/77/343151677.db2.gz RFVWKOBWXWXEQU-MRVPVSSYSA-N 1 0 186.255 -0.293 50 0 ABAARO CC[C@@H]([NH3+])C(=O)N1CCOCC1 36871001 343151746 /nfs/dbraw/zinc/15/17/46/343151746.db2.gz KCTSYDSISOQLMH-SSDOTTSWSA-N 1 0 172.228 -0.418 50 0 in-vitro ABAARO CC[C@H]([NH3+])C(=O)N[C@@H](C)COC 36871112 343151845 /nfs/dbraw/zinc/15/18/45/343151845.db2.gz DFGAHAFHVOEIRP-BQBZGAKWSA-N 1 0 174.244 -0.125 50 0 ABAARO C[C@H]1CN(C[C@H](O)C[NH3+])CCO1 36875252 343152167 /nfs/dbraw/zinc/15/21/67/343152167.db2.gz CLKHDYYXEMBJCU-JGVFFNPUSA-N 1 0 174.244 -0.973 50 0 ABAARO CCC[C@H]([NH3+])C(=O)NCCOC 36872582 343152329 /nfs/dbraw/zinc/15/23/29/343152329.db2.gz UMOSROLOTHOBJI-ZETCQYMHSA-N 1 0 174.244 -0.124 50 0 ABAARO CN(C(N)=[NH2+])C1CC1 37081261 343158523 /nfs/dbraw/zinc/15/85/23/343158523.db2.gz VQEFBYVSVOJUQJ-UHFFFAOYSA-N 1 0 113.164 -0.026 50 0 in-vitro ABAARO C[C@]([NH3+])(C(N)=O)C1CC1 37460078 343168693 /nfs/dbraw/zinc/16/86/93/343168693.db2.gz IHYLQMHKXVNHSH-ZCFIWIBFSA-N 1 0 128.175 -0.401 50 0 in-vitro ABAARO CCC([NH3+])(CC)C(N)=O 37460120 343168934 /nfs/dbraw/zinc/16/89/34/343168934.db2.gz CNLZYKYVAJKIEB-UHFFFAOYSA-N 1 0 130.191 -0.011 50 0 in-vitro ABAARO CN([C@@H]1CC[NH2+]C1)S(C)(=O)=O 37469651 343169862 /nfs/dbraw/zinc/16/98/62/343169862.db2.gz LBWOLXIOYYVGSI-ZCFIWIBFSA-N 1 0 178.257 -0.760 50 0 in-vitro ABAARO CC(C)[C@H]([NH3+])C(=O)NCCO 37468769 343169892 /nfs/dbraw/zinc/16/98/92/343169892.db2.gz YGXOCCKTFXPKPQ-LURJTMIESA-N 1 0 160.217 -0.922 50 0 ABAARO CN([C@H]1CC[NH2+]C1)S(C)(=O)=O 37469652 343169922 /nfs/dbraw/zinc/16/99/22/343169922.db2.gz LBWOLXIOYYVGSI-LURJTMIESA-N 1 0 178.257 -0.760 50 0 in-vitro ABAARO CN([C@@H]1CCC[NH2+]C1)S(C)(=O)=O 37470053 343169924 /nfs/dbraw/zinc/16/99/24/343169924.db2.gz KTEJVLRMWVTLDB-SSDOTTSWSA-N 1 0 192.284 -0.370 50 0 in-vitro ABAARO CC(C)[C@H]([NH3+])C(=O)NCCCO 37468703 343169977 /nfs/dbraw/zinc/16/99/77/343169977.db2.gz AFTRNHIQKJCDDE-ZETCQYMHSA-N 1 0 174.244 -0.532 50 0 ABAARO CC(C)[C@@H]([NH3+])C(=O)NCCCO 37468705 343170111 /nfs/dbraw/zinc/17/01/11/343170111.db2.gz AFTRNHIQKJCDDE-SSDOTTSWSA-N 1 0 174.244 -0.532 50 0 ABAARO CN([C@H]1CCC[NH2+]C1)S(C)(=O)=O 37470054 343170129 /nfs/dbraw/zinc/17/01/29/343170129.db2.gz KTEJVLRMWVTLDB-ZETCQYMHSA-N 1 0 192.284 -0.370 50 0 in-vitro ABAARO CNC(=O)C[C@@H](C)[NH3+] 37475651 343170316 /nfs/dbraw/zinc/17/03/16/343170316.db2.gz AMELKRLHOQGFSI-SCSAIBSYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CNC(=O)C[C@H](C)[NH3+] 37475650 343170491 /nfs/dbraw/zinc/17/04/91/343170491.db2.gz AMELKRLHOQGFSI-BYPYZUCNSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CNC(=O)CCC[NH2+]C 37477481 343170691 /nfs/dbraw/zinc/17/06/91/343170691.db2.gz JCDGTKQZCMMEIK-UHFFFAOYSA-N 1 0 130.191 -0.268 50 0 in-vitro ABAARO C[NH2+]CCCC(N)=O 37477601 343170704 /nfs/dbraw/zinc/17/07/04/343170704.db2.gz COTFQUPGWBMXMW-UHFFFAOYSA-N 1 0 116.164 -0.529 50 0 ABAARO CN(CCO)C(=O)[C@H]1CCC[NH2+]1 37499759 343171934 /nfs/dbraw/zinc/17/19/34/343171934.db2.gz SNTNGCGYTWGYPF-SSDOTTSWSA-N 1 0 172.228 -0.811 50 0 ABAARO C[NH2+]C1CCN(CCO)CC1 37653811 343172930 /nfs/dbraw/zinc/17/29/30/343172930.db2.gz XSDQGXWBPFCWDX-UHFFFAOYSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO CN(CC(F)(F)F)C(=O)C[NH3+] 37664894 343173554 /nfs/dbraw/zinc/17/35/54/343173554.db2.gz BPFYDKVLXKQPMD-UHFFFAOYSA-N 1 0 170.134 -0.034 50 0 in-vitro ABAARO C[C@H](O)C[NH2+]C(C)(C)CO 37687903 343174056 /nfs/dbraw/zinc/17/40/56/343174056.db2.gz OIULAVWJXFTBCQ-LURJTMIESA-N 1 0 147.218 -0.272 50 0 ABAARO CN(CCO)C(=O)[C@@H]1CCCC[NH2+]1 37809197 343178614 /nfs/dbraw/zinc/17/86/14/343178614.db2.gz DWFQBELGORSPSK-QMMMGPOBSA-N 1 0 186.255 -0.421 50 0 ABAARO CC(C)[C@H]([NH3+])C(=O)N(C)CCO 37809202 343178701 /nfs/dbraw/zinc/17/87/01/343178701.db2.gz MOTBSQAIEQOAHR-ZETCQYMHSA-N 1 0 174.244 -0.580 50 0 ABAARO CC[C@H]([NH2+]C)C(N)=O 37869983 343178940 /nfs/dbraw/zinc/17/89/40/343178940.db2.gz BKAZZDOUYHGNDR-BYPYZUCNSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CC[C@@H]([NH2+]C)C(N)=O 37869984 343179074 /nfs/dbraw/zinc/17/90/74/343179074.db2.gz BKAZZDOUYHGNDR-SCSAIBSYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CN(CCO)c1ccc(C[NH3+])cn1 37899040 343179636 /nfs/dbraw/zinc/17/96/36/343179636.db2.gz NEMNSFKBVXRXAZ-UHFFFAOYSA-N 1 0 181.239 -0.031 50 0 in-vitro ABAARO CCCNC(=O)NCC[NH3+] 37895120 343179881 /nfs/dbraw/zinc/17/98/81/343179881.db2.gz LFMJWAKHLFMSEN-UHFFFAOYSA-N 1 0 145.206 -0.346 50 0 ABAARO C[C@H]1CCCN1C(=O)C[NH3+] 37911981 343181182 /nfs/dbraw/zinc/18/11/82/343181182.db2.gz ADICZXSZCCYQBO-LURJTMIESA-N 1 0 142.202 -0.044 50 0 ABAARO C[NH2+]CCCS(C)(=O)=O 38048226 343183707 /nfs/dbraw/zinc/18/37/07/343183707.db2.gz HWICGHDJCTXYBB-UHFFFAOYSA-N 1 0 151.231 -0.360 50 0 in-vitro ABAARO CC[C@@H](CO)N1CC[NH2+]CC1 38120863 343184719 /nfs/dbraw/zinc/18/47/19/343184719.db2.gz CYHACWKYKRBBLT-QMMMGPOBSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO CC[C@H](CO)N1CC[NH2+]CC1 38120864 343184724 /nfs/dbraw/zinc/18/47/24/343184724.db2.gz CYHACWKYKRBBLT-MRVPVSSYSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO C[NH2+]C1(CO)CCOCC1 38121379 343185299 /nfs/dbraw/zinc/18/52/99/343185299.db2.gz YLEIOMUTHKGVET-UHFFFAOYSA-N 1 0 145.202 -0.253 50 0 in-vitro ABAARO C[C@H]1C[NH2+]C[C@@H](C)N1 38193751 343185515 /nfs/dbraw/zinc/18/55/15/343185515.db2.gz IFNWESYYDINUHV-OLQVQODUSA-N 1 0 114.192 -0.044 50 0 in-vitro ABAARO CNC(=O)N1CC[NH2+]CC1 38218624 343185548 /nfs/dbraw/zinc/18/55/48/343185548.db2.gz HPYONZVIPMACEZ-UHFFFAOYSA-N 1 0 143.190 -0.769 50 0 in-vitro ABAARO C[C@H]1C[NH2+]C(C)(C)C(=O)N1 38250956 343186378 /nfs/dbraw/zinc/18/63/78/343186378.db2.gz OSFQJQZVDCSSOV-YFKPBYRVSA-N 1 0 142.202 -0.127 50 0 ABAARO CCC1(O)C[NH2+]C1 38526284 343188849 /nfs/dbraw/zinc/18/88/49/343188849.db2.gz RGUOUHAUMKCLCU-UHFFFAOYSA-N 1 0 101.149 -0.269 50 0 in-vitro ABAARO CN(C)C1C[NH2+]C1 38592878 343189688 /nfs/dbraw/zinc/18/96/88/343189688.db2.gz IRQWCOFOSMREBQ-UHFFFAOYSA-N 1 0 100.165 -0.480 50 0 in-vitro ABAARO CC[C@H]([NH3+])CN 38644404 343189596 /nfs/dbraw/zinc/18/95/96/343189596.db2.gz ULEAQRIQMIQDPJ-BYPYZUCNSA-N 1 0 88.154 -0.318 50 0 ABAARO CC[C@@](O)(C[NH3+])CCCO 42384217 343241456 /nfs/dbraw/zinc/24/14/56/343241456.db2.gz MHIVVBANGQHOKC-ZETCQYMHSA-N 1 0 147.218 -0.141 50 0 in-vitro ABAARO CC(C)[C@@H]([NH3+])CN 38644415 343189775 /nfs/dbraw/zinc/18/97/75/343189775.db2.gz JUGFAVYVWUFUCN-YFKPBYRVSA-N 1 0 102.181 -0.072 50 0 in-vitro ABAARO C[C@H]1C[C@H](O)C[NH2+]1 38652707 343189825 /nfs/dbraw/zinc/18/98/25/343189825.db2.gz AGTDSFXRPBMMGQ-WHFBIAKZSA-N 1 0 101.149 -0.271 50 0 in-vitro ABAARO C[C@H]1C[C@@H](O)C[NH2+]1 38652714 343189852 /nfs/dbraw/zinc/18/98/52/343189852.db2.gz AGTDSFXRPBMMGQ-CRCLSJGQSA-N 1 0 101.149 -0.271 50 0 in-vitro ABAARO CC[C@@H]([NH3+])CN 38644408 343189952 /nfs/dbraw/zinc/18/99/52/343189952.db2.gz ULEAQRIQMIQDPJ-SCSAIBSYSA-N 1 0 88.154 -0.318 50 0 ABAARO CC(C)[C@H]([NH3+])CN 38644412 343189958 /nfs/dbraw/zinc/18/99/58/343189958.db2.gz JUGFAVYVWUFUCN-RXMQYKEDSA-N 1 0 102.181 -0.072 50 0 in-vitro ABAARO CC1(C)CNC(N)=[NH+]C1 38843267 343191084 /nfs/dbraw/zinc/19/10/84/343191084.db2.gz BILRFUQRWMIDOF-UHFFFAOYSA-N 1 0 127.191 -0.070 50 0 in-vitro ABAARO CN1CCN(C)[C@H](C[NH3+])C1 38915906 343192318 /nfs/dbraw/zinc/19/23/18/343192318.db2.gz DKFODFYKOIZTMO-SSDOTTSWSA-N 1 0 143.234 -0.809 50 0 in-vitro ABAARO C[C@H]1CCC[C@@]1([NH3+])C(N)=O 39064121 343195424 /nfs/dbraw/zinc/19/54/24/343195424.db2.gz WEZBVNVIXKNKOT-FSPLSTOPSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO C[C@H]1CC[NH2+][C@H](C(N)=O)C1 39064138 343195433 /nfs/dbraw/zinc/19/54/33/343195433.db2.gz RIOBEGOHZRAHCD-WDSKDSINSA-N 1 0 142.202 -0.140 50 0 in-vitro ABAARO C[C@H]1CC[NH2+][C@@H](C(N)=O)C1 39064142 343195479 /nfs/dbraw/zinc/19/54/79/343195479.db2.gz RIOBEGOHZRAHCD-NTSWFWBYSA-N 1 0 142.202 -0.140 50 0 in-vitro ABAARO C[C@H]1C[NH2+]C[C@@H](C)N1CCO 39081091 343197102 /nfs/dbraw/zinc/19/71/02/343197102.db2.gz DKRGVNOXWNPGBV-OCAPTIKFSA-N 1 0 158.245 -0.339 50 0 ABAARO C[N@@H+]1CCN2CCNC[C@@H]2C1 39113443 343199446 /nfs/dbraw/zinc/19/94/46/343199446.db2.gz COECZYAXFDJEEV-MRVPVSSYSA-N 1 0 155.245 -0.794 50 0 in-vitro ABAARO C[NH+]1CCN(C2C[NH2+]C2)CC1 39113445 343199636 /nfs/dbraw/zinc/19/96/36/343199636.db2.gz YOYKUPAOANVPBB-UHFFFAOYSA-N 1 0 155.245 -0.794 50 0 ABAARO C[NH+]1CCN(c2cc(N)n[nH]2)CC1 39114279 343200892 /nfs/dbraw/zinc/20/08/92/343200892.db2.gz BAUIMKSJWJHSBP-UHFFFAOYSA-N 1 0 181.243 -0.256 50 0 ABAARO CNC(=O)CC[NH+]1CCN(C)CC1 39115093 343201023 /nfs/dbraw/zinc/20/10/23/343201023.db2.gz RWQWPMIHFMXJMN-UHFFFAOYSA-N 1 0 185.271 -0.630 50 0 ABAARO CCC1(N)C[NH2+]C1 39117983 343201847 /nfs/dbraw/zinc/20/18/47/343201847.db2.gz RVNJQVUOPVMKCW-UHFFFAOYSA-N 1 0 100.165 -0.303 50 0 ABAARO CNC(=O)[C@H]([NH3+])Cc1cnc[nH]1 39133054 343203210 /nfs/dbraw/zinc/20/32/10/343203210.db2.gz BKNRTJJZMZGFEH-ZCFIWIBFSA-N 1 0 168.200 -0.975 50 0 in-vitro ABAARO CNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1 39133055 343203459 /nfs/dbraw/zinc/20/34/59/343203459.db2.gz BKNRTJJZMZGFEH-LURJTMIESA-N 1 0 168.200 -0.975 50 0 in-vitro ABAARO N[n+]1ccncc1 39189444 343205540 /nfs/dbraw/zinc/20/55/40/343205540.db2.gz OIQOROJAPKSOCE-UHFFFAOYSA-N 1 0 96.113 -0.917 50 0 ABAARO C[N@@H+]1CCCNC(=O)C1 39189085 343205548 /nfs/dbraw/zinc/20/55/48/343205548.db2.gz AIRVCSGEUIGZQP-UHFFFAOYSA-N 1 0 128.175 -0.562 50 0 in-vitro ABAARO C[NH2+]CC(C)=O 39194332 343205985 /nfs/dbraw/zinc/20/59/85/343205985.db2.gz UNCPWMREXAOVOD-UHFFFAOYSA-N 1 0 87.122 -0.205 50 0 in-vitro ABAARO C[C@H]([NH3+])[C@H](C)CO 39244673 343207733 /nfs/dbraw/zinc/20/77/33/343207733.db2.gz PTQQVFJSDCETDR-UHNVWZDZSA-N 1 0 103.165 -0.038 50 0 in-vitro ABAARO C[C@H]([NH3+])[C@@H](C)CO 39244672 343207763 /nfs/dbraw/zinc/20/77/63/343207763.db2.gz PTQQVFJSDCETDR-WHFBIAKZSA-N 1 0 103.165 -0.038 50 0 in-vitro ABAARO C[NH2+]CCOCCOCCOC 39255381 343208782 /nfs/dbraw/zinc/20/87/82/343208782.db2.gz XOTTZADIXWMSNG-UHFFFAOYSA-N 1 0 177.244 -0.115 50 0 in-vitro ABAARO C[N@H+]1[C@H]2CC[C@@H]1CNC(=O)C2 39292056 343210177 /nfs/dbraw/zinc/21/01/77/343210177.db2.gz ZPLMTUXXQQUKDH-NKWVEPMBSA-N 1 0 154.213 -0.031 50 0 ABAARO CC[C@@H]1OC(=O)N(CC[NH3+])C1=O 39320092 343210462 /nfs/dbraw/zinc/21/04/62/343210462.db2.gz HSHCZGDCMGBLOY-YFKPBYRVSA-N 1 0 172.184 -0.298 50 0 ABAARO CN1CC[NH2+]CCN(C)CC1 39351727 343211339 /nfs/dbraw/zinc/21/13/39/343211339.db2.gz WUCCSASUKQHPAS-UHFFFAOYSA-N 1 0 157.261 -0.547 50 0 ABAARO C[C@H]1CN(C)CC[NH2+]1 39409370 343212270 /nfs/dbraw/zinc/21/22/70/343212270.db2.gz FMMUNDXXVADKHS-LURJTMIESA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO C[NH2+]CCNC1CC1 39712241 343213944 /nfs/dbraw/zinc/21/39/44/343213944.db2.gz XJRPIZCHFSKXPJ-UHFFFAOYSA-N 1 0 114.192 -0.042 50 0 ABAARO CC[C@@]1(C)[NH2+]CCNC1=O 40174760 343215170 /nfs/dbraw/zinc/21/51/70/343215170.db2.gz HRLGRZNOSFTARL-SSDOTTSWSA-N 1 0 142.202 -0.126 50 0 in-vitro ABAARO CN(C)CC[NH2+]CCOCCO 40216025 343215852 /nfs/dbraw/zinc/21/58/52/343215852.db2.gz PFPBTTMAWYSVKJ-UHFFFAOYSA-N 1 0 176.260 -0.854 50 0 in-vitro ABAARO Cc1n[nH]c(=O)c(C[NH3+])c1C 40290597 343216616 /nfs/dbraw/zinc/21/66/16/343216616.db2.gz YKEOPTYELDYICA-UHFFFAOYSA-N 1 0 153.185 -0.155 50 0 in-vitro ABAARO CN(C)S(=O)(=O)C1CC[NH2+]CC1 40449863 343218601 /nfs/dbraw/zinc/21/86/01/343218601.db2.gz VEKJGNCAFNCLJJ-UHFFFAOYSA-N 1 0 192.284 -0.370 50 0 in-vitro ABAARO CN1C(=O)N[C@]2(CCC[NH2+]C2)C1=O 40449895 343218632 /nfs/dbraw/zinc/21/86/32/343218632.db2.gz QUKRRTZZHVJTSF-QMMMGPOBSA-N 1 0 183.211 -0.710 50 0 ABAARO CN(C)S(=O)(=O)[C@H]1CC[NH2+]C1 40449772 343218666 /nfs/dbraw/zinc/21/86/66/343218666.db2.gz YQDAMPMHGDNPED-LURJTMIESA-N 1 0 178.257 -0.760 50 0 ABAARO CC1([NH3+])COC1 40571748 343220056 /nfs/dbraw/zinc/22/00/56/343220056.db2.gz NQVWMPOQWBDSAI-UHFFFAOYSA-N 1 0 87.122 -0.266 50 0 in-vitro ABAARO C[C@H]([NH3+])CS(C)(=O)=O 40543561 343220222 /nfs/dbraw/zinc/22/02/22/343220222.db2.gz NKJASCWYRCSSQE-BYPYZUCNSA-N 1 0 137.204 -0.622 50 0 in-vitro ABAARO CNC(=O)C(C)(C)[NH3+] 40912420 343223977 /nfs/dbraw/zinc/22/39/77/343223977.db2.gz HEZDWTXSXRFPEP-UHFFFAOYSA-N 1 0 116.164 -0.530 50 0 in-vitro ABAARO CC[S@@](=O)CC[NH3+] 40954807 343224632 /nfs/dbraw/zinc/22/46/32/343224632.db2.gz IUMHWHARDIAQMZ-ZETCQYMHSA-N 1 0 121.205 -0.286 50 0 in-vitro ABAARO CC[S@](=O)CC[NH3+] 40954809 343224892 /nfs/dbraw/zinc/22/48/92/343224892.db2.gz IUMHWHARDIAQMZ-SSDOTTSWSA-N 1 0 121.205 -0.286 50 0 in-vitro ABAARO CC(C)[NH2+]CCc1nc(N)n[nH]1 41050639 343227404 /nfs/dbraw/zinc/22/74/04/343227404.db2.gz WKTMEVWFDVRELE-UHFFFAOYSA-N 1 0 169.232 -0.073 50 0 ABAARO C[C@H]([NH3+])c1nc(N)n[nH]1 41050725 343227604 /nfs/dbraw/zinc/22/76/04/343227604.db2.gz HOYVHTZDKWCHDO-REOHCLBHSA-N 1 0 127.151 -0.593 50 0 ABAARO C[C@H](O)CCNC(=O)CC[NH3+] 42783919 343249276 /nfs/dbraw/zinc/24/92/76/343249276.db2.gz NKUIJSPGHOGJKM-LURJTMIESA-N 1 0 160.217 -0.778 50 0 ABAARO CN(C)C(=O)NCC[NH3+] 41166858 343230666 /nfs/dbraw/zinc/23/06/66/343230666.db2.gz HFPUNHXBIPTIDW-UHFFFAOYSA-N 1 0 131.179 -0.784 50 0 in-vitro ABAARO Cc1nnc(CC[NH3+])n1C 42013823 343236607 /nfs/dbraw/zinc/23/66/07/343236607.db2.gz TYWRRCQYQXNVEK-UHFFFAOYSA-N 1 0 140.190 -0.375 50 0 in-vitro ABAARO C[C@H]([NH3+])c1nnc[nH]1 42041018 343237503 /nfs/dbraw/zinc/23/75/03/343237503.db2.gz IMLWJUNNDJGOPB-VKHMYHEASA-N 1 0 112.136 -0.176 50 0 in-vitro ABAARO CNC(=O)CNCCC[NH+]1CCCC1 42213889 343237884 /nfs/dbraw/zinc/23/78/84/343237884.db2.gz DZYVFEZMORMEMW-UHFFFAOYSA-N 1 0 199.298 -0.192 50 0 ABAARO Cc1cc(NC(=O)C[NH3+])n(C)n1 42228370 343238350 /nfs/dbraw/zinc/23/83/50/343238350.db2.gz NLIROHLBPTWXNT-UHFFFAOYSA-N 1 0 168.200 -0.374 50 0 ABAARO C[C@H](C(=O)[O-])[NH+]1CCC([NH3+])CC1 42305000 343240029 /nfs/dbraw/zinc/24/00/29/343240029.db2.gz YJZXVJBQLDMQMN-ZCFIWIBFSA-N 1 0 172.228 -0.117 50 0 ABAARO CNC(=O)C(C)(C)[NH2+]C 42383846 343241144 /nfs/dbraw/zinc/24/11/44/343241144.db2.gz OJTGYSNKYWMIOA-UHFFFAOYSA-N 1 0 130.191 -0.270 50 0 ABAARO Cc1cn(CC[NH3+])nn1 42384110 343241490 /nfs/dbraw/zinc/24/14/90/343241490.db2.gz SJWJIKMZQXUVSC-UHFFFAOYSA-N 1 0 126.163 -0.455 50 0 in-vitro ABAARO CC[C@](O)(C[NH3+])CCCO 42384213 343241504 /nfs/dbraw/zinc/24/15/04/343241504.db2.gz MHIVVBANGQHOKC-SSDOTTSWSA-N 1 0 147.218 -0.141 50 0 in-vitro ABAARO C[NH2+]CCN1CCOC1=O 42410225 343241718 /nfs/dbraw/zinc/24/17/18/343241718.db2.gz RKLOBJQVKXENDO-UHFFFAOYSA-N 1 0 144.174 -0.342 50 0 in-vitro ABAARO C[NH2+]CCN1CCCS1(=O)=O 42410420 343241864 /nfs/dbraw/zinc/24/18/64/343241864.db2.gz LGIOLHULYAJXHH-UHFFFAOYSA-N 1 0 178.257 -0.759 50 0 in-vitro ABAARO CN1CC[C@H]2C[NH2+]C[C@H]21 42684226 343248436 /nfs/dbraw/zinc/24/84/36/343248436.db2.gz PFZIWBWEHFZIMT-NKWVEPMBSA-N 1 0 126.203 -0.090 50 0 in-vitro ABAARO CCC(=O)OC1C[NH2+]C1 42768939 343248925 /nfs/dbraw/zinc/24/89/25/343248925.db2.gz TZGHYXIOSCZIGJ-UHFFFAOYSA-N 1 0 129.159 -0.089 50 0 ABAARO CC(C)[C@H]([NH3+])C(=O)NCC[C@@H](C)O 42783921 343249184 /nfs/dbraw/zinc/24/91/84/343249184.db2.gz PXSDMUGRAQOEBV-SFYZADRCSA-N 1 0 188.271 -0.143 50 0 ABAARO CN(CCO)[C@@H]1CCC[NH2+]C1 42783268 343249189 /nfs/dbraw/zinc/24/91/89/343249189.db2.gz MIXJRLLNAMRWSN-MRVPVSSYSA-N 1 0 158.245 -0.338 50 0 ABAARO CC(C)[C@H]([NH3+])C(=O)N1CC[C@@H](O)C1 42783697 343249201 /nfs/dbraw/zinc/24/92/01/343249201.db2.gz SNYWLGMXKDGXMA-SFYZADRCSA-N 1 0 186.255 -0.437 50 0 ABAARO CN(CCO)[C@H]1CCC[NH2+]C1 42783269 343249283 /nfs/dbraw/zinc/24/92/83/343249283.db2.gz MIXJRLLNAMRWSN-QMMMGPOBSA-N 1 0 158.245 -0.338 50 0 ABAARO CN(CC1CCOCC1)C(=O)C[NH3+] 42783682 343249306 /nfs/dbraw/zinc/24/93/06/343249306.db2.gz BJMHIQLNACTJDF-UHFFFAOYSA-N 1 0 186.255 -0.170 50 0 ABAARO CC(C)[C@H]([NH3+])C(=O)NCC[C@H](C)O 42783923 343249335 /nfs/dbraw/zinc/24/93/35/343249335.db2.gz PXSDMUGRAQOEBV-YUMQZZPRSA-N 1 0 188.271 -0.143 50 0 ABAARO CC(C)[C@@H]([NH3+])C(=O)N1CC[C@@H](O)C1 42783698 343249340 /nfs/dbraw/zinc/24/93/40/343249340.db2.gz SNYWLGMXKDGXMA-HTQZYQBOSA-N 1 0 186.255 -0.437 50 0 ABAARO CN(C)C(=O)c1[nH]nc2c1C[NH2+]CC2 42783790 343249356 /nfs/dbraw/zinc/24/93/56/343249356.db2.gz DNPLFBIKFLQTNS-UHFFFAOYSA-N 1 0 194.238 -0.243 50 0 ABAARO C[C@H]([NH3+])C(=O)NCC[C@@H](C)O 42783916 343249363 /nfs/dbraw/zinc/24/93/63/343249363.db2.gz KHECNSGYRDUQTE-RITPCOANSA-N 1 0 160.217 -0.779 50 0 ABAARO CC(C)[C@@H]([NH3+])C(=O)N1CC[C@H](O)C1 42783696 343249380 /nfs/dbraw/zinc/24/93/80/343249380.db2.gz SNYWLGMXKDGXMA-JGVFFNPUSA-N 1 0 186.255 -0.437 50 0 ABAARO C[C@H](O)CCNC(=O)[C@@H](C)[NH3+] 42783913 343249389 /nfs/dbraw/zinc/24/93/89/343249389.db2.gz KHECNSGYRDUQTE-NTSWFWBYSA-N 1 0 160.217 -0.779 50 0 ABAARO C[NH2+]CC(=O)NCC[C@@H](C)O 42783918 343249401 /nfs/dbraw/zinc/24/94/01/343249401.db2.gz UYJFXESGYRQDRG-ZCFIWIBFSA-N 1 0 160.217 -0.907 50 0 ABAARO CC(C)[C@@H]([NH3+])C(=O)NCC[C@H](C)O 42783924 343249456 /nfs/dbraw/zinc/24/94/56/343249456.db2.gz PXSDMUGRAQOEBV-JGVFFNPUSA-N 1 0 188.271 -0.143 50 0 ABAARO C[C@H](O)CCNC(=O)[C@H](C)[NH3+] 42783915 343249458 /nfs/dbraw/zinc/24/94/58/343249458.db2.gz KHECNSGYRDUQTE-WDSKDSINSA-N 1 0 160.217 -0.779 50 0 ABAARO C[NH2+]CC(=O)NCC[C@H](C)O 42783917 343249506 /nfs/dbraw/zinc/24/95/06/343249506.db2.gz UYJFXESGYRQDRG-LURJTMIESA-N 1 0 160.217 -0.907 50 0 ABAARO CN(CCO)C[C@H]1CCC[NH2+]1 42783457 343249516 /nfs/dbraw/zinc/24/95/16/343249516.db2.gz SEGHXZJOJVZNAY-MRVPVSSYSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO C[C@H](O)CCNC(=O)[C@H]1CCC[NH2+]1 42783933 343249672 /nfs/dbraw/zinc/24/96/72/343249672.db2.gz KVROXOQXTYUNII-JGVFFNPUSA-N 1 0 186.255 -0.375 50 0 ABAARO Cc1nc2c(c(=O)[nH]1)C[NH2+]C2 42784268 343249677 /nfs/dbraw/zinc/24/96/77/343249677.db2.gz RFQURUYEKTZMMR-UHFFFAOYSA-N 1 0 151.169 -0.318 50 0 ABAARO C[NH2+]CC(=O)NCC1CCOCC1 42784073 343249762 /nfs/dbraw/zinc/24/97/62/343249762.db2.gz JLEMSUYQTJQOJK-UHFFFAOYSA-N 1 0 186.255 -0.251 50 0 ABAARO C[C@H]([NH3+])C(=O)NCC1CCOCC1 42784071 343249776 /nfs/dbraw/zinc/24/97/76/343249776.db2.gz ONJSHHZUQWSCKZ-ZETCQYMHSA-N 1 0 186.255 -0.124 50 0 in-vitro ABAARO C[C@H](O)CCNC(=O)C(C)(C)[NH3+] 42783925 343249847 /nfs/dbraw/zinc/24/98/47/343249847.db2.gz RPOPDWSMNUATJC-LURJTMIESA-N 1 0 174.244 -0.389 50 0 ABAARO CCc1nc2c(c(=O)[nH]1)C[NH2+]C2 42784269 343249864 /nfs/dbraw/zinc/24/98/64/343249864.db2.gz YZUJILQYCPEUSX-UHFFFAOYSA-N 1 0 165.196 -0.065 50 0 ABAARO COC(=O)C1(OC)CC[NH2+]CC1 43220617 343250528 /nfs/dbraw/zinc/25/05/28/343250528.db2.gz BPFXEXBNHJUTCF-UHFFFAOYSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO CC[C@@H](O)C(N)=[NH2+] 43542485 343255072 /nfs/dbraw/zinc/25/50/72/343255072.db2.gz YLMGUQOHXLAGMQ-GSVOUGTGSA-N 1 0 102.137 -0.307 50 0 in-vitro ABAARO Cc1nnc([C@@H]2C[NH2+]CCO2)[nH]1 43705448 343259587 /nfs/dbraw/zinc/25/95/87/343259587.db2.gz VBDUKNRDDGJJLR-LURJTMIESA-N 1 0 168.200 -0.226 50 0 in-vitro ABAARO Cc1nnc([C@H]2C[NH2+]CCO2)[nH]1 43705449 343259605 /nfs/dbraw/zinc/25/96/05/343259605.db2.gz VBDUKNRDDGJJLR-ZCFIWIBFSA-N 1 0 168.200 -0.226 50 0 in-vitro ABAARO C[C@H]([NH3+])C(N)=S 44670715 343267441 /nfs/dbraw/zinc/26/74/41/343267441.db2.gz DFOUVXZLAJTTNU-REOHCLBHSA-N 1 0 104.178 -0.380 50 0 ABAARO CNC1C[NH2+]C1 44559988 343267755 /nfs/dbraw/zinc/26/77/55/343267755.db2.gz NQPTWMKTGPWPMX-UHFFFAOYSA-N 1 0 86.138 -0.822 50 0 in-vitro ABAARO CN1CC[C@@H](C[NH3+])CC1=O 44682277 343267896 /nfs/dbraw/zinc/26/78/96/343267896.db2.gz MKWVHTNYTUGQGA-ZCFIWIBFSA-N 1 0 142.202 -0.187 50 0 in-vitro ABAARO CN1CC[C@H](C[NH3+])CC1=O 44682275 343268034 /nfs/dbraw/zinc/26/80/34/343268034.db2.gz MKWVHTNYTUGQGA-LURJTMIESA-N 1 0 142.202 -0.187 50 0 in-vitro ABAARO CNC(=O)[C@H](C)C[NH3+] 44795903 343268871 /nfs/dbraw/zinc/26/88/71/343268871.db2.gz LXIHHWBRAUAUCF-SCSAIBSYSA-N 1 0 116.164 -0.673 50 0 in-vitro ABAARO CNC(=O)C(C)(C)C[NH3+] 44751236 343269029 /nfs/dbraw/zinc/26/90/29/343269029.db2.gz XMOGWWOHQKRHFS-UHFFFAOYSA-N 1 0 130.191 -0.283 50 0 in-vitro ABAARO CNC(=O)[C@@H](C)C[NH3+] 44795900 343269082 /nfs/dbraw/zinc/26/90/82/343269082.db2.gz LXIHHWBRAUAUCF-BYPYZUCNSA-N 1 0 116.164 -0.673 50 0 in-vitro ABAARO C[C@H](O)C[NH2+]Cc1cnc(N)nc1 46085434 343273194 /nfs/dbraw/zinc/27/31/94/343273194.db2.gz ADGLVWKHERYJAW-LURJTMIESA-N 1 0 182.227 -0.471 50 0 ABAARO CCc1nnc(C[NH3+])[nH]1 48630928 343275268 /nfs/dbraw/zinc/27/52/68/343275268.db2.gz DSCMUEBXUWVBIT-UHFFFAOYSA-N 1 0 126.163 -0.174 50 0 ABAARO C[S@](=O)CCN1CC[NH2+]CC1 49478761 343275545 /nfs/dbraw/zinc/27/55/45/343275545.db2.gz MFYAUHMFEPQTJO-LLVKDONJSA-N 1 0 176.285 -0.730 50 0 in-vitro ABAARO CN(C)C1=NC2(CC[NH2+]CC2)C(=O)N1 49584885 343275979 /nfs/dbraw/zinc/27/59/79/343275979.db2.gz UDKDUQIRQMLNLV-UHFFFAOYSA-N 1 0 196.254 -0.844 50 0 in-vitro ABAARO CC[C@H](O)Cn1cc(C[NH3+])nn1 50224449 343279574 /nfs/dbraw/zinc/27/95/74/343279574.db2.gz XQUJTHVQLNVLJV-ZETCQYMHSA-N 1 0 170.216 -0.492 50 0 ABAARO CC[C@@H](O)Cn1cc(C[NH3+])nn1 50224450 343279589 /nfs/dbraw/zinc/27/95/89/343279589.db2.gz XQUJTHVQLNVLJV-SSDOTTSWSA-N 1 0 170.216 -0.492 50 0 ABAARO Cc1ccc2nnc(C[NH3+])n2n1 50194437 343279640 /nfs/dbraw/zinc/27/96/40/343279640.db2.gz CLNUBFPYCZSOLZ-UHFFFAOYSA-N 1 0 163.184 -0.109 50 0 in-vitro ABAARO CCn1cc(C[NH3+])nn1 50224545 343279651 /nfs/dbraw/zinc/27/96/51/343279651.db2.gz FWVYIRHCGIIZGY-UHFFFAOYSA-N 1 0 126.163 -0.243 50 0 ABAARO Cc1nnc(CN2CC[NH2+]CC2)[nH]1 51658813 343290454 /nfs/dbraw/zinc/29/04/54/343290454.db2.gz JRISRJRDVXFGFQ-UHFFFAOYSA-N 1 0 181.243 -0.482 50 0 in-vitro ABAARO Cc1cc(OCC[NH3+])n2ncnc2n1 51870045 343294543 /nfs/dbraw/zinc/29/45/43/343294543.db2.gz IKPISVNDPUWJEZ-UHFFFAOYSA-N 1 0 193.210 -0.230 50 0 ABAARO CNC(=[NH2+])NC1CC1 52019326 343297882 /nfs/dbraw/zinc/29/78/82/343297882.db2.gz VEJVIZMOFDJKFE-UHFFFAOYSA-N 1 0 113.164 -0.107 50 0 ABAARO CC[C@@H]([NH3+])CS(C)(=O)=O 52788754 343306915 /nfs/dbraw/zinc/30/69/15/343306915.db2.gz DFUAVGUDWFZKMJ-RXMQYKEDSA-N 1 0 151.231 -0.232 50 0 ABAARO CC[C@H]([NH3+])CS(C)(=O)=O 52788753 343307003 /nfs/dbraw/zinc/30/70/03/343307003.db2.gz DFUAVGUDWFZKMJ-YFKPBYRVSA-N 1 0 151.231 -0.232 50 0 ABAARO CN1CCN(CC[NH3+])C1=O 52885466 343311369 /nfs/dbraw/zinc/31/13/69/343311369.db2.gz ZXYYDNRLZAVZSK-UHFFFAOYSA-N 1 0 143.190 -0.688 50 0 ABAARO C[C@H]([NH3+])[C@@H](O)C(F)F 53648391 343314708 /nfs/dbraw/zinc/31/47/08/343314708.db2.gz SOYUYPDTPGLAEE-STHAYSLISA-N 1 0 125.118 -0.040 50 0 in-vitro ABAARO C[C@H]([NH3+])CCS(C)(=O)=O 53818580 343316539 /nfs/dbraw/zinc/31/65/39/343316539.db2.gz SZDACTNQFJOYSU-YFKPBYRVSA-N 1 0 151.231 -0.232 50 0 in-vitro ABAARO CCn1cnnc1[C@@H]1C[NH2+]CCO1 54497660 343325086 /nfs/dbraw/zinc/32/50/86/343325086.db2.gz CEOKVHXXLGDCLM-ZETCQYMHSA-N 1 0 182.227 -0.041 50 0 ABAARO CCn1cnnc1[C@H]1C[NH2+]CCO1 54497661 343325198 /nfs/dbraw/zinc/32/51/98/343325198.db2.gz CEOKVHXXLGDCLM-SSDOTTSWSA-N 1 0 182.227 -0.041 50 0 ABAARO CCn1ncnc1C[NH3+] 54498965 343325511 /nfs/dbraw/zinc/32/55/11/343325511.db2.gz SXTXTJZIRMQJJT-UHFFFAOYSA-N 1 0 126.163 -0.243 50 0 in-vitro ABAARO CCCCn1nnnc1C[NH3+] 54745306 343328749 /nfs/dbraw/zinc/32/87/49/343328749.db2.gz GVRGCLYMHKAPGL-UHFFFAOYSA-N 1 0 155.205 -0.068 50 0 in-vitro ABAARO C[C@H]([NH3+])[C@H](C)S(C)(=O)=O 54930156 343331106 /nfs/dbraw/zinc/33/11/06/343331106.db2.gz JWUIFZAEERKLCA-WHFBIAKZSA-N 1 0 151.231 -0.233 50 0 in-vitro ABAARO C[C@H]([NH3+])[C@@H](C)S(C)(=O)=O 54930154 343331199 /nfs/dbraw/zinc/33/11/99/343331199.db2.gz JWUIFZAEERKLCA-CRCLSJGQSA-N 1 0 151.231 -0.233 50 0 in-vitro ABAARO CCN(C)C1C[NH2+]C1 54931400 343331328 /nfs/dbraw/zinc/33/13/28/343331328.db2.gz LPUYLYBYFHUSHZ-UHFFFAOYSA-N 1 0 114.192 -0.090 50 0 ABAARO CN(C)[C@H]1C[NH2+][C@H](CO)C1 54956943 343332195 /nfs/dbraw/zinc/33/21/95/343332195.db2.gz PPAXXKQAIOMNBD-NKWVEPMBSA-N 1 0 144.218 -0.729 50 0 ABAARO CC1=NC(=O)C2(CC[NH2+]CC2)N1 54956960 343332361 /nfs/dbraw/zinc/33/23/61/343332361.db2.gz LIHYKPPYVODWRY-UHFFFAOYSA-N 1 0 167.212 -0.343 50 0 ABAARO CN1C[C@H]([NH3+])C[C@H]1CO 54956939 343332401 /nfs/dbraw/zinc/33/24/01/343332401.db2.gz FHDKMBDQMNUHAC-RITPCOANSA-N 1 0 130.191 -0.990 50 0 in-vitro ABAARO C[NH+](C)CC(N)=S 54965167 343332642 /nfs/dbraw/zinc/33/26/42/343332642.db2.gz GQGHFSJGSKEKJZ-UHFFFAOYSA-N 1 0 118.205 -0.166 50 0 in-vitro ABAARO C[NH2+]CC1(O)CCOCC1 55027445 343333017 /nfs/dbraw/zinc/33/30/17/343333017.db2.gz LJGNILVBYKINHG-UHFFFAOYSA-N 1 0 145.202 -0.253 50 0 in-vitro ABAARO Cc1nc2n(n1)C[C@@H]([NH3+])CC2 57218438 343336554 /nfs/dbraw/zinc/33/65/54/343336554.db2.gz FYKDYYGNYLGWCA-LURJTMIESA-N 1 0 152.201 -0.140 50 0 in-vitro ABAARO C[C@H]1CC[NH2+][C@@H]1CO 57348519 343336561 /nfs/dbraw/zinc/33/65/61/343336561.db2.gz STWLHKFAJXALLT-NTSWFWBYSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO Cc1nc2n(n1)C[C@H]([NH3+])CC2 57218437 343336759 /nfs/dbraw/zinc/33/67/59/343336759.db2.gz FYKDYYGNYLGWCA-ZCFIWIBFSA-N 1 0 152.201 -0.140 50 0 in-vitro ABAARO C[C@H]1CC[NH2+][C@H]1CO 57348524 343336826 /nfs/dbraw/zinc/33/68/26/343336826.db2.gz STWLHKFAJXALLT-WDSKDSINSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO CN(C)C(=O)N(C)[C@H]1CC[NH2+]C1 58233642 343338977 /nfs/dbraw/zinc/33/89/77/343338977.db2.gz DPWUPATVIQFUKF-ZETCQYMHSA-N 1 0 171.244 -0.038 50 0 ABAARO CCc1nnc(CC[NH3+])n1C 58517686 343340014 /nfs/dbraw/zinc/34/00/14/343340014.db2.gz QWKTZRXNVNHUGQ-UHFFFAOYSA-N 1 0 154.217 -0.121 50 0 ABAARO CC(C)[n+]1cc(=[NH2+])o[n-]1 59059390 343341708 /nfs/dbraw/zinc/34/17/08/343341708.db2.gz KAGCMLALLZYFFZ-UHFFFAOYSA-N 1 0 128.155 -0.044 50 0 ABAARO C[C@H]1C[NH2+]CC[S@@]1=O 59197347 343343000 /nfs/dbraw/zinc/34/30/00/343343000.db2.gz SYXJWCCFFUMDRG-YLWLKBPMSA-N 1 0 133.216 -0.273 50 0 in-vitro ABAARO C[C@H]1C[NH2+]CC[S@]1=O 59197349 343343066 /nfs/dbraw/zinc/34/30/66/343343066.db2.gz SYXJWCCFFUMDRG-XNCJUZBTSA-N 1 0 133.216 -0.273 50 0 in-vitro ABAARO CN1C[C@@H]2CC[C@H](CC1=O)[NH2+]2 59270545 343343610 /nfs/dbraw/zinc/34/36/10/343343610.db2.gz QKAKLAFGBZQMLX-RQJHMYQMSA-N 1 0 154.213 -0.031 50 0 ABAARO CN1CCCNC(=O)C12CC[NH2+]CC2 59270558 343343626 /nfs/dbraw/zinc/34/36/26/343343626.db2.gz GZQPNYYGULUSCJ-UHFFFAOYSA-N 1 0 197.282 -0.440 50 0 ABAARO CN1CCNC(=O)C12CC[NH2+]CC2 59270556 343343709 /nfs/dbraw/zinc/34/37/09/343343709.db2.gz FNMHSKGSFHEPIN-UHFFFAOYSA-N 1 0 183.255 -0.830 50 0 ABAARO [NH3+]C[C@@H](F)CO 59448565 343345067 /nfs/dbraw/zinc/34/50/67/343345067.db2.gz DTXCSCJRPZOOAQ-GSVOUGTGSA-N 1 0 93.101 -0.725 50 0 ABAARO C[C@H]1CC[NH+]=C(N)N1 59686930 343346880 /nfs/dbraw/zinc/34/68/80/343346880.db2.gz FXCZIQLITKAYEO-BYPYZUCNSA-N 1 0 113.164 -0.317 50 0 ABAARO C[NH2+]CC1CN(C)C1 59821916 343347814 /nfs/dbraw/zinc/34/78/14/343347814.db2.gz LPXOXONOLFNMPX-UHFFFAOYSA-N 1 0 114.192 -0.233 50 0 ABAARO CC(C)[C@H]([NH3+])C(=O)OCCO 60120333 343351089 /nfs/dbraw/zinc/35/10/89/343351089.db2.gz CQLLRMHXAIPWJL-LURJTMIESA-N 1 0 161.201 -0.495 50 0 in-vitro ABAARO CN(CCNC(N)=[NH2+])C1CC1 60394446 343353869 /nfs/dbraw/zinc/35/38/69/343353869.db2.gz MURVDIJMTZVQHU-UHFFFAOYSA-N 1 0 156.233 -0.436 50 0 ABAARO CC[C@H](C(N)=O)N1CCC([NH3+])CC1 61675461 343359125 /nfs/dbraw/zinc/35/91/25/343359125.db2.gz QUEVRJSAXBBELM-MRVPVSSYSA-N 1 0 185.271 -0.327 50 0 ABAARO CN1CCN(C(=O)[C@H]2CC[NH2+]C2)CC1 62112013 343371145 /nfs/dbraw/zinc/37/11/45/343371145.db2.gz RUVBKIPDBYYZBN-VIFPVBQESA-N 1 0 197.282 -0.630 50 0 ABAARO C[C@H](C[NH3+])CCO 62152667 343371971 /nfs/dbraw/zinc/37/19/71/343371971.db2.gz QZSYAXJCRMECOT-YFKPBYRVSA-N 1 0 103.165 -0.036 50 0 in-vitro ABAARO C[C@H]1C[NH2+][C@H](C)CN1S(C)(=O)=O 62567670 343376007 /nfs/dbraw/zinc/37/60/07/343376007.db2.gz ISNJCFUNSWHJPU-RQJHMYQMSA-N 1 0 192.284 -0.372 50 0 ABAARO C[C@H]1CN(S(C)(=O)=O)[C@H](C)C[NH2+]1 62567671 343376050 /nfs/dbraw/zinc/37/60/50/343376050.db2.gz ISNJCFUNSWHJPU-NKWVEPMBSA-N 1 0 192.284 -0.372 50 0 ABAARO C[C@H]1CN(S(C)(=O)=O)[C@@H](C)C[NH2+]1 62567673 343376152 /nfs/dbraw/zinc/37/61/52/343376152.db2.gz ISNJCFUNSWHJPU-BQBZGAKWSA-N 1 0 192.284 -0.372 50 0 ABAARO Cc1nnc(COC2C[NH2+]C2)o1 62809748 343381025 /nfs/dbraw/zinc/38/10/25/343381025.db2.gz BMABLHRQZGJCSX-UHFFFAOYSA-N 1 0 169.184 -0.134 50 0 in-vitro ABAARO CN(C)C(=O)COC1C[NH2+]C1 62809903 343381139 /nfs/dbraw/zinc/38/11/39/343381139.db2.gz POCCZNLPYRVEOU-UHFFFAOYSA-N 1 0 158.201 -0.937 50 0 in-vitro ABAARO CC1(C(N)=O)CC[NH2+]CC1 62839632 343383058 /nfs/dbraw/zinc/38/30/58/343383058.db2.gz WMXCNYRFESQHJG-UHFFFAOYSA-N 1 0 142.202 -0.139 50 0 in-vitro ABAARO CNC(=O)[C@@]1(C)CC[NH2+]C1 62887301 343384015 /nfs/dbraw/zinc/38/40/15/343384015.db2.gz HAZDUEBDMJJTMY-ZETCQYMHSA-N 1 0 142.202 -0.268 50 0 in-vitro ABAARO C[C@@]1(C(N)=O)CC[NH2+]C1 62889562 343384820 /nfs/dbraw/zinc/38/48/20/343384820.db2.gz CIIKWJNFAZBRBN-ZCFIWIBFSA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO C[C@]1(C(N)=O)CC[NH2+]C1 62889561 343384826 /nfs/dbraw/zinc/38/48/26/343384826.db2.gz CIIKWJNFAZBRBN-LURJTMIESA-N 1 0 128.175 -0.529 50 0 in-vitro ABAARO CN1C[C@@H](C(N)=[NH2+])C(=O)NC1=O 63110787 343402961 /nfs/dbraw/zinc/40/29/61/343402961.db2.gz IXPNQXFRVYWDDI-VKHMYHEASA-N 1 0 170.172 -0.440 50 0 ABAARO CN1C[C@H](C(N)=[NH2+])C(=O)NC1=O 63110786 343403169 /nfs/dbraw/zinc/40/31/69/343403169.db2.gz IXPNQXFRVYWDDI-GSVOUGTGSA-N 1 0 170.172 -0.440 50 0 ABAARO CCn1nc2c(cc1=O)C[NH2+]CC2 63169716 343403386 /nfs/dbraw/zinc/40/33/86/343403386.db2.gz WKALQUHVLZFALJ-UHFFFAOYSA-N 1 0 179.223 -0.091 50 0 ABAARO CC1=N[C@@]2(CCC[NH2+]C2)C(=O)N1 64032745 343406928 /nfs/dbraw/zinc/40/69/28/343406928.db2.gz NORAYLSGRGBVOP-MRVPVSSYSA-N 1 0 167.212 -0.343 50 0 in-vitro ABAARO CC1=N[C@]2(CCC[NH2+]C2)C(=O)N1 64032747 343406979 /nfs/dbraw/zinc/40/69/79/343406979.db2.gz NORAYLSGRGBVOP-QMMMGPOBSA-N 1 0 167.212 -0.343 50 0 in-vitro ABAARO CC(C)NC(=O)C[NH2+][C@@H](C)CCO 65386224 343408433 /nfs/dbraw/zinc/40/84/33/343408433.db2.gz VMZYZECKJXGCBF-QMMMGPOBSA-N 1 0 188.271 -0.129 50 0 ABAARO CC(C)NC(=O)C[NH2+][C@H](C)CCO 65386226 343408508 /nfs/dbraw/zinc/40/85/08/343408508.db2.gz VMZYZECKJXGCBF-MRVPVSSYSA-N 1 0 188.271 -0.129 50 0 ABAARO C[N@@H+]1CC[C@H]1CO 66055229 343408985 /nfs/dbraw/zinc/40/89/85/343408985.db2.gz ODRFPWJCWBQAJR-YFKPBYRVSA-N 1 0 101.149 -0.317 50 0 in-vitro ABAARO Cc1cc(C(N)=[NH2+])nc(N)n1 66322735 343409836 /nfs/dbraw/zinc/40/98/36/343409836.db2.gz PJTUSHBFDALGNT-UHFFFAOYSA-N 1 0 151.173 -0.349 50 0 ABAARO C[C@H]1C[NH2+]C[C@@H]1CO 66339078 343410443 /nfs/dbraw/zinc/41/04/43/343410443.db2.gz YOUDCFZQKXTNCC-NTSWFWBYSA-N 1 0 115.176 -0.166 50 0 ABAARO CN(C)C[C@@]1(CO)CCC[NH2+]C1 67425150 343410652 /nfs/dbraw/zinc/41/06/52/343410652.db2.gz WAZPGEFNWMLEJN-SECBINFHSA-N 1 0 172.272 -0.090 50 0 in-vitro ABAARO CN(C)C[C@]1(CO)CCC[NH2+]C1 67425147 343410685 /nfs/dbraw/zinc/41/06/85/343410685.db2.gz WAZPGEFNWMLEJN-VIFPVBQESA-N 1 0 172.272 -0.090 50 0 in-vitro ABAARO CN1CCC[C@@H](C[NH3+])C1=O 67425132 343410699 /nfs/dbraw/zinc/41/06/99/343410699.db2.gz UEIHATGUQHHREV-LURJTMIESA-N 1 0 142.202 -0.187 50 0 in-vitro ABAARO CN1CCC[C@H](C[NH3+])C1=O 67425130 343410702 /nfs/dbraw/zinc/41/07/02/343410702.db2.gz UEIHATGUQHHREV-ZCFIWIBFSA-N 1 0 142.202 -0.187 50 0 in-vitro ABAARO CN1C[C@]2(CC[NH2+]C2)OC1=O 67425228 343410799 /nfs/dbraw/zinc/41/07/99/343410799.db2.gz AHPCMZJMUHLTAO-SSDOTTSWSA-N 1 0 156.185 -0.200 50 0 in-vitro ABAARO CN1C[C@@]2(CC[NH2+]C2)OC1=O 67425226 343410996 /nfs/dbraw/zinc/41/09/96/343410996.db2.gz AHPCMZJMUHLTAO-ZETCQYMHSA-N 1 0 156.185 -0.200 50 0 in-vitro ABAARO CNC(=O)NC1CC[NH2+]CC1 67800592 343411211 /nfs/dbraw/zinc/41/12/11/343411211.db2.gz NGWNLUZOEYRHAX-UHFFFAOYSA-N 1 0 157.217 -0.333 50 0 in-vitro ABAARO CNC(=O)N[C@H]1CCC[NH2+]C1 67802901 343411303 /nfs/dbraw/zinc/41/13/03/343411303.db2.gz DGWXVVGIMFATDY-LURJTMIESA-N 1 0 157.217 -0.333 50 0 ABAARO C[C@]1(C2CC[NH2+]CC2)NC(=O)NC1=O 67817642 343411364 /nfs/dbraw/zinc/41/13/64/343411364.db2.gz PUMKMANHZZWGMY-SECBINFHSA-N 1 0 197.238 -0.416 50 0 in-vitro ABAARO CNC(=O)N[C@@H]1CCC[NH2+]C1 67802633 343411407 /nfs/dbraw/zinc/41/14/07/343411407.db2.gz DGWXVVGIMFATDY-ZCFIWIBFSA-N 1 0 157.217 -0.333 50 0 ABAARO CNC(=O)N1CCC([NH3+])CC1 67801071 343411442 /nfs/dbraw/zinc/41/14/42/343411442.db2.gz SCLKLJIOJCJNNM-UHFFFAOYSA-N 1 0 157.217 -0.251 50 0 in-vitro ABAARO Cc1nncn1CC[NH3+] 68576320 343411601 /nfs/dbraw/zinc/41/16/01/343411601.db2.gz IIMUPZAEZQFHSY-UHFFFAOYSA-N 1 0 126.163 -0.455 50 0 in-vitro ABAARO CCc1nncn1CC[NH3+] 68577205 343411675 /nfs/dbraw/zinc/41/16/75/343411675.db2.gz OOZOFPDFTSJLNF-UHFFFAOYSA-N 1 0 140.190 -0.201 50 0 in-vitro ABAARO C[C@H]1C[S@](=O)CC[NH2+]1 68576680 343411757 /nfs/dbraw/zinc/41/17/57/343411757.db2.gz MPRSVGXQKWSDMM-XNCJUZBTSA-N 1 0 133.216 -0.273 50 0 in-vitro ABAARO C[C@H]([NH3+])[C@@H]1CN(C)CCN1C 68577460 343411811 /nfs/dbraw/zinc/41/18/11/343411811.db2.gz DGHRACQMCWVBQD-YUMQZZPRSA-N 1 0 157.261 -0.421 50 0 in-vitro ABAARO C[C@H]([NH3+])[C@H]1CN(C)CCN1C 68577464 343411840 /nfs/dbraw/zinc/41/18/40/343411840.db2.gz DGHRACQMCWVBQD-JGVFFNPUSA-N 1 0 157.261 -0.421 50 0 in-vitro ABAARO C[C@H]1C[S@@](=O)CC[NH2+]1 68576677 343411875 /nfs/dbraw/zinc/41/18/75/343411875.db2.gz MPRSVGXQKWSDMM-YLWLKBPMSA-N 1 0 133.216 -0.273 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCCS(=O)(=O)C1 68939217 343415544 /nfs/dbraw/zinc/41/55/44/343415544.db2.gz RPLRJEFUMDPMSZ-ZCFIWIBFSA-N 1 0 163.242 -0.217 50 0 ABAARO Cn1nccc1[C@@]1(O)CC[NH2+]C1 69019153 343421135 /nfs/dbraw/zinc/42/11/35/343421135.db2.gz PMIXFOJXQSPVTD-MRVPVSSYSA-N 1 0 167.212 -0.399 50 0 ABAARO Cn1nccc1[C@]1(O)CC[NH2+]C1 69019150 343421298 /nfs/dbraw/zinc/42/12/98/343421298.db2.gz PMIXFOJXQSPVTD-QMMMGPOBSA-N 1 0 167.212 -0.399 50 0 ABAARO O=c1ccn([C@@H]2CCC[NH2+]C2)c(=O)[nH]1 69061163 343425227 /nfs/dbraw/zinc/42/52/27/343425227.db2.gz DWCCSGICCPDFDZ-SSDOTTSWSA-N 1 0 195.222 -0.539 50 0 ABAARO O=c1ccn([C@H]2CCC[NH2+]C2)c(=O)[nH]1 69061161 343425332 /nfs/dbraw/zinc/42/53/32/343425332.db2.gz DWCCSGICCPDFDZ-ZETCQYMHSA-N 1 0 195.222 -0.539 50 0 ABAARO CC1(C)C[C@]([NH3+])(C(N)=O)CCO1 69542863 343425878 /nfs/dbraw/zinc/42/58/78/343425878.db2.gz KYQOQARDCCCKKI-QMMMGPOBSA-N 1 0 172.228 -0.242 50 0 ABAARO C[NH2+]CCN(C)C(N)=O 69801887 343442729 /nfs/dbraw/zinc/44/27/29/343442729.db2.gz IFKBYEBQRAYEPY-UHFFFAOYSA-N 1 0 131.179 -0.784 50 0 in-vitro ABAARO [NH3+]C1CN(c2nncs2)C1 69969254 343462024 /nfs/dbraw/zinc/46/20/24/343462024.db2.gz MYXYTRFBKSWLAP-UHFFFAOYSA-N 1 0 156.214 -0.315 50 0 ABAARO O[C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 70453578 343488228 /nfs/dbraw/zinc/48/82/28/343488228.db2.gz WUBFQEYKZRPUHJ-QYYLWSOASA-N 1 0 139.198 -0.025 50 0 in-vitro ABAARO CNc1cnc(C[NH3+])cn1 70581347 343495064 /nfs/dbraw/zinc/49/50/64/343495064.db2.gz PQUGECJRMVLHHJ-UHFFFAOYSA-N 1 0 138.174 -0.023 50 0 ABAARO COc1cnc(C(N)=[NH2+])cn1 70581996 343495242 /nfs/dbraw/zinc/49/52/42/343495242.db2.gz ZYFOBJCBPBVEHD-UHFFFAOYSA-N 1 0 152.157 -0.231 50 0 ABAARO CN1CC[C@@H](N2CCC([NH3+])CC2)C1=O 70582610 343495256 /nfs/dbraw/zinc/49/52/56/343495256.db2.gz AWAWAZLBEDYNKA-SECBINFHSA-N 1 0 197.282 -0.360 50 0 ABAARO CN1CC[C@H](N2CCC([NH3+])CC2)C1=O 70582609 343495461 /nfs/dbraw/zinc/49/54/61/343495461.db2.gz AWAWAZLBEDYNKA-VIFPVBQESA-N 1 0 197.282 -0.360 50 0 ABAARO Cc1nc(C)n(C[C@H]2C[NH2+]CCO2)n1 70621385 343504773 /nfs/dbraw/zinc/50/47/73/343504773.db2.gz JNAPIHNRFOUMDY-SECBINFHSA-N 1 0 196.254 -0.117 50 0 in-vitro ABAARO Cc1nc(C)n(C[C@@H]2C[NH2+]CCO2)n1 70621384 343504785 /nfs/dbraw/zinc/50/47/85/343504785.db2.gz JNAPIHNRFOUMDY-VIFPVBQESA-N 1 0 196.254 -0.117 50 0 in-vitro ABAARO C[NH+](C)CCNC(=O)c1cc(N)n[nH]1 70646790 343517489 /nfs/dbraw/zinc/51/74/89/343517489.db2.gz HBGHMRGQYYMKQI-UHFFFAOYSA-N 1 0 197.242 -0.717 50 0 in-vitro ABAARO [NH3+][C@H](CO)C[C@H]1CCCO1 70884250 343538733 /nfs/dbraw/zinc/53/87/33/343538733.db2.gz IDTLYLVWFUNUFQ-NKWVEPMBSA-N 1 0 145.202 -0.125 50 0 ABAARO [NH3+][C@@H](CO)C[C@H]1CCCO1 70884259 343538889 /nfs/dbraw/zinc/53/88/89/343538889.db2.gz IDTLYLVWFUNUFQ-RNFRBKRXSA-N 1 0 145.202 -0.125 50 0 ABAARO [NH3+][C@@H](CO)C[C@@H]1CCCO1 70884264 343538963 /nfs/dbraw/zinc/53/89/63/343538963.db2.gz IDTLYLVWFUNUFQ-RQJHMYQMSA-N 1 0 145.202 -0.125 50 0 ABAARO [NH3+][C@H](CO)C[C@@H]1CCCO1 70884255 343538977 /nfs/dbraw/zinc/53/89/77/343538977.db2.gz IDTLYLVWFUNUFQ-BQBZGAKWSA-N 1 0 145.202 -0.125 50 0 ABAARO C[C@H](O)C1C[NH+](C)C1 72193729 343560573 /nfs/dbraw/zinc/56/05/73/343560573.db2.gz MCGGNCUHFFNTAE-YFKPBYRVSA-N 1 0 115.176 -0.071 50 0 ABAARO CN(c1nnnn1C)[C@H]1CC[NH2+]C1 70896730 343540246 /nfs/dbraw/zinc/54/02/46/343540246.db2.gz FSPKCDKCWNYMPN-LURJTMIESA-N 1 0 182.231 -0.992 50 0 ABAARO CN(c1nnnn1C)[C@@H]1CC[NH2+]C1 70896726 343540562 /nfs/dbraw/zinc/54/05/62/343540562.db2.gz FSPKCDKCWNYMPN-ZCFIWIBFSA-N 1 0 182.231 -0.992 50 0 ABAARO C[N@@H+]1CCC[C@H](N2CCNCC2=O)C1 70937174 343542406 /nfs/dbraw/zinc/54/24/06/343542406.db2.gz GGZFLIJWXWNYSR-VIFPVBQESA-N 1 0 197.282 -0.488 50 0 in-vitro ABAARO C[C@H]([NH3+])c1nccc(=O)[nH]1 71024797 343549150 /nfs/dbraw/zinc/54/91/50/343549150.db2.gz DNMUOLDVHMTPTH-BYPYZUCNSA-N 1 0 139.158 -0.210 50 0 ABAARO CNC1(C(=O)OC(C)(C)C)C[NH2+]C1 71245557 343551491 /nfs/dbraw/zinc/55/14/91/343551491.db2.gz DEGLXDLWLCJYNE-UHFFFAOYSA-N 1 0 186.255 -0.111 50 0 ABAARO CN1C(=O)N[C@@H]2C[NH2+]CC[C@@H]21 71372428 343552254 /nfs/dbraw/zinc/55/22/54/343552254.db2.gz FPHXPEVYGTUARP-RITPCOANSA-N 1 0 155.201 -0.628 50 0 ABAARO C[C@](O)(C[NH3+])CN1CCOCC1 71372451 343552373 /nfs/dbraw/zinc/55/23/73/343552373.db2.gz ROTRGLQATVPTTG-QMMMGPOBSA-N 1 0 174.244 -0.972 50 0 in-vitro ABAARO CN1C(=O)N[C@H]2C[NH2+]CC[C@H]21 71372425 343552525 /nfs/dbraw/zinc/55/25/25/343552525.db2.gz FPHXPEVYGTUARP-NTSWFWBYSA-N 1 0 155.201 -0.628 50 0 ABAARO CN1C(=O)N[C@@H]2C[NH2+]CC[C@H]21 71372427 343552536 /nfs/dbraw/zinc/55/25/36/343552536.db2.gz FPHXPEVYGTUARP-PHDIDXHHSA-N 1 0 155.201 -0.628 50 0 ABAARO CN1CNC(=O)C12CC[NH2+]CC2 71485225 343553572 /nfs/dbraw/zinc/55/35/72/343553572.db2.gz OZLOEARQCOUQKR-UHFFFAOYSA-N 1 0 169.228 -0.032 50 0 ABAARO C[C@H](C[NH3+])OCCO 71773183 343557513 /nfs/dbraw/zinc/55/75/13/343557513.db2.gz RMILBTDWDZXYPR-RXMQYKEDSA-N 1 0 119.164 -0.658 50 0 ABAARO Cc1cc(N2CC[C@@H]([NH3+])C2=O)n(C)n1 71790379 343558680 /nfs/dbraw/zinc/55/86/80/343558680.db2.gz YNJIRSBZSLQZNX-SSDOTTSWSA-N 1 0 194.238 -0.207 50 0 in-vitro ABAARO C[C@H]1C[C@@H]([NH3+])C(=O)N1c1cnn(C)c1 71790746 343558858 /nfs/dbraw/zinc/55/88/58/343558858.db2.gz LPSKUALHJMUVSH-POYBYMJQSA-N 1 0 194.238 -0.127 50 0 in-vitro ABAARO Cc1cc(N2CC[C@H]([NH3+])C2=O)n(C)n1 71790378 343559004 /nfs/dbraw/zinc/55/90/04/343559004.db2.gz YNJIRSBZSLQZNX-ZETCQYMHSA-N 1 0 194.238 -0.207 50 0 in-vitro ABAARO COC(=O)Cn1cc(CCC[NH3+])nn1 72155078 343559302 /nfs/dbraw/zinc/55/93/02/343559302.db2.gz GABNBYGTCUQGPX-UHFFFAOYSA-N 1 0 198.226 -0.658 50 0 ABAARO Cc1noc(CCNC(=O)[C@H](C)[NH3+])n1 72206580 343561826 /nfs/dbraw/zinc/56/18/26/343561826.db2.gz RXVYAJJTCNUHBL-YFKPBYRVSA-N 1 0 198.226 -0.616 50 0 ABAARO Cc1noc(CCNC(=O)[C@@H](C)[NH3+])n1 72206579 343561837 /nfs/dbraw/zinc/56/18/37/343561837.db2.gz RXVYAJJTCNUHBL-RXMQYKEDSA-N 1 0 198.226 -0.616 50 0 ABAARO Cc1cc(C[NH3+])c(=O)[nH]n1 72207294 343562085 /nfs/dbraw/zinc/56/20/85/343562085.db2.gz RUDUECHLUUQPFH-UHFFFAOYSA-N 1 0 139.158 -0.051 50 0 ABAARO CC(C)c1noc(CNC(=O)C[NH3+])n1 72220467 343564845 /nfs/dbraw/zinc/56/48/45/343564845.db2.gz PODVRSOZAKWEPO-UHFFFAOYSA-N 1 0 198.226 -0.232 50 0 ABAARO C[C@@]12CCC[N@@H+]1C[C@@H](CO)NC2 72233240 343567534 /nfs/dbraw/zinc/56/75/34/343567534.db2.gz SVLLXVCYCIIKAA-IUCAKERBSA-N 1 0 170.256 -0.195 50 0 ABAARO C[C@H](O)[C@H]1C[N@@H+]2CCC[C@@H]2CN1 72233237 343567557 /nfs/dbraw/zinc/56/75/57/343567557.db2.gz KLFQSTATLFRDOG-DJLDLDEBSA-N 1 0 170.256 -0.197 50 0 ABAARO C[C@H](O)[C@@H]1C[N@@H+]2CCC[C@@H]2CN1 72233235 343567597 /nfs/dbraw/zinc/56/75/97/343567597.db2.gz KLFQSTATLFRDOG-YIZRAAEISA-N 1 0 170.256 -0.197 50 0 ABAARO C[C@H]1CC[NH2+]C[C@H]1O 72231405 343567608 /nfs/dbraw/zinc/56/76/08/343567608.db2.gz HJZMLEOVXMKSOU-NTSWFWBYSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO CN1C[C@@H]2C[C@]2([NH3+])C1 72231422 343567671 /nfs/dbraw/zinc/56/76/71/343567671.db2.gz MNDNHUQXXUMNKO-WDSKDSINSA-N 1 0 112.176 -0.351 50 0 ABAARO C[C@@]12CCC[N@@H+]1C[C@H](CO)NC2 72233239 343567707 /nfs/dbraw/zinc/56/77/07/343567707.db2.gz SVLLXVCYCIIKAA-BDAKNGLRSA-N 1 0 170.256 -0.195 50 0 ABAARO CC1(O)CCN(C2C[NH2+]C2)CC1 72267089 343568430 /nfs/dbraw/zinc/56/84/30/343568430.db2.gz JHDMLCYDWIQIGM-UHFFFAOYSA-N 1 0 170.256 -0.195 50 0 ABAARO CN1C(=O)N[C@]2(CCC[C@H]2C[NH3+])C1=O 72266651 343568460 /nfs/dbraw/zinc/56/84/60/343568460.db2.gz AHUVINLATSKSIB-RCOVLWMOSA-N 1 0 197.238 -0.334 50 0 in-vitro ABAARO CN1C(=O)N[C@@]2(CCC[C@@H]2C[NH3+])C1=O 72266650 343568490 /nfs/dbraw/zinc/56/84/90/343568490.db2.gz AHUVINLATSKSIB-HZGVNTEJSA-N 1 0 197.238 -0.334 50 0 in-vitro ABAARO CC1(O)CN(C2C[NH2+]C2)C1 72267096 343568493 /nfs/dbraw/zinc/56/84/93/343568493.db2.gz FKROSOABCFZLBR-UHFFFAOYSA-N 1 0 142.202 -0.975 50 0 in-vitro ABAARO CC(C)[N@@H+]1CCN[C@H](C(N)=O)C1 72343358 343568900 /nfs/dbraw/zinc/56/89/00/343568900.db2.gz STTDMMKQXDAKRS-ZETCQYMHSA-N 1 0 171.244 -0.846 50 0 ABAARO CNC(=O)[C@@H]1C[N@@H+](C(C)C)CCN1 72343366 343568927 /nfs/dbraw/zinc/56/89/27/343568927.db2.gz CSUBHJXXBMFMGG-QMMMGPOBSA-N 1 0 185.271 -0.585 50 0 ABAARO C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH3+] 72298515 343568947 /nfs/dbraw/zinc/56/89/47/343568947.db2.gz FRNHPJXWQSBQMR-BQBZGAKWSA-N 1 0 192.284 -0.385 50 0 in-vitro ABAARO CC(C)[N@@H+]1CCN[C@@H](C(N)=O)C1 72343359 343569068 /nfs/dbraw/zinc/56/90/68/343569068.db2.gz STTDMMKQXDAKRS-SSDOTTSWSA-N 1 0 171.244 -0.846 50 0 ABAARO CNC(=O)[C@H]1C[N@@H+](C(C)C)CCN1 72343367 343569278 /nfs/dbraw/zinc/56/92/78/343569278.db2.gz CSUBHJXXBMFMGG-MRVPVSSYSA-N 1 0 185.271 -0.585 50 0 ABAARO CN1C(=O)[C@@H]2CC[C@H]1C[NH2+]C2 72362058 343569874 /nfs/dbraw/zinc/56/98/74/343569874.db2.gz ZUPCKOVDCHXISZ-RQJHMYQMSA-N 1 0 154.213 -0.173 50 0 ABAARO CNC(=O)[C@@H]1C[NH2+]CCN1C(C)C 72343383 343569669 /nfs/dbraw/zinc/56/96/69/343569669.db2.gz NZZXNUFJZJVDSK-QMMMGPOBSA-N 1 0 185.271 -0.585 50 0 in-vitro ABAARO CN(C)C(=O)[C@H]1C[NH2+]CCOC1 72344459 343569798 /nfs/dbraw/zinc/56/97/98/343569798.db2.gz BJIHIPDTTHLJFL-ZETCQYMHSA-N 1 0 172.228 -0.689 50 0 ABAARO CN(C)C(=O)[C@@H]1C[NH2+]CCOC1 72344458 343569990 /nfs/dbraw/zinc/56/99/90/343569990.db2.gz BJIHIPDTTHLJFL-SSDOTTSWSA-N 1 0 172.228 -0.689 50 0 ABAARO CNC(=O)[C@H]1C[NH2+]CCN1C(C)C 72343382 343569995 /nfs/dbraw/zinc/56/99/95/343569995.db2.gz NZZXNUFJZJVDSK-MRVPVSSYSA-N 1 0 185.271 -0.585 50 0 in-vitro ABAARO C[C@H](O)[C@H]1CC[NH2+]C1 73734153 343570861 /nfs/dbraw/zinc/57/08/61/343570861.db2.gz DCTWOTGISQSTGL-WDSKDSINSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@H](O)[C@@H]1CC[NH2+]C1 73734149 343571097 /nfs/dbraw/zinc/57/10/97/343571097.db2.gz DCTWOTGISQSTGL-NTSWFWBYSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO [NH3+]Cc1cc(=O)[nH]c(=S)[nH]1 74342360 343572814 /nfs/dbraw/zinc/57/28/14/343572814.db2.gz XZQWRLACBKLFTH-UHFFFAOYSA-N 1 0 157.198 -0.109 50 0 ABAARO C[C@H]1C[NH2+]C[C@@H]1N1CCOCC1 74942766 343575518 /nfs/dbraw/zinc/57/55/18/343575518.db2.gz ZGQWNIBLHVLGPE-IUCAKERBSA-N 1 0 170.256 -0.074 50 0 in-vitro ABAARO C[C@H]([NH3+])Cn1cnnc1 75772213 343578330 /nfs/dbraw/zinc/57/83/30/343578330.db2.gz HAMJVQKPXSMCJC-YFKPBYRVSA-N 1 0 126.163 -0.375 50 0 in-vitro ABAARO C[NH2+]CCN(C)C(C)=O 75772374 343578484 /nfs/dbraw/zinc/57/84/84/343578484.db2.gz BIIYBVAGTLBMCQ-UHFFFAOYSA-N 1 0 130.191 -0.316 50 0 in-vitro ABAARO CC1(C)C(=O)NC[C@H]1[NH3+] 76572139 343579277 /nfs/dbraw/zinc/57/92/77/343579277.db2.gz SDMORDSHKGMDJC-SCSAIBSYSA-N 1 0 128.175 -0.530 50 0 in-vitro ABAARO C[C@]1(CO)CC[NH2+]C1 76570594 343579296 /nfs/dbraw/zinc/57/92/96/343579296.db2.gz ZBNGYAJEJQZYNL-LURJTMIESA-N 1 0 115.176 -0.022 50 0 in-vitro ABAARO C[C@@]1(CO)CC[NH2+]C1 76570598 343579338 /nfs/dbraw/zinc/57/93/38/343579338.db2.gz ZBNGYAJEJQZYNL-ZCFIWIBFSA-N 1 0 115.176 -0.022 50 0 in-vitro ABAARO Cc1nc2c(n1CCO)CC[C@@H]([NH3+])C2 76122867 343579342 /nfs/dbraw/zinc/57/93/42/343579342.db2.gz SQASJIZRMOZOIR-MRVPVSSYSA-N 1 0 195.266 0.000 50 0 ABAARO C[NH2+]C1(C)COC1 76570063 343579385 /nfs/dbraw/zinc/57/93/85/343579385.db2.gz XAEZCKXASAEYST-UHFFFAOYSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO C[C@H]1NC(=O)CC[C@@H]1[NH3+] 76572154 343579389 /nfs/dbraw/zinc/57/93/89/343579389.db2.gz UEZYMIDVESAFOD-UHNVWZDZSA-N 1 0 128.175 -0.388 50 0 in-vitro ABAARO C[NH2+]CCN(C)S(C)(=O)=O 76579923 343579419 /nfs/dbraw/zinc/57/94/19/343579419.db2.gz VWRFJMAUDZERIU-UHFFFAOYSA-N 1 0 166.246 -0.903 50 0 in-vitro ABAARO C[C@H]1C[NH2+]C[C@H]1O 76570049 343579429 /nfs/dbraw/zinc/57/94/29/343579429.db2.gz PTYCBNUHKXMSSA-CRCLSJGQSA-N 1 0 101.149 -0.413 50 0 in-vitro ABAARO CC[C@@H]1C[NH2+]C[C@@H]1O 76570550 343579433 /nfs/dbraw/zinc/57/94/33/343579433.db2.gz ZIXJBZRHEOKPLP-RITPCOANSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO CC[C@H]1C[NH2+]C[C@@H]1O 76570555 343579457 /nfs/dbraw/zinc/57/94/57/343579457.db2.gz ZIXJBZRHEOKPLP-WDSKDSINSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@H]1C[NH2+]C[C@@H]1O 76570043 343579523 /nfs/dbraw/zinc/57/95/23/343579523.db2.gz PTYCBNUHKXMSSA-WHFBIAKZSA-N 1 0 101.149 -0.413 50 0 in-vitro ABAARO Cc1nn[nH]c1C[NH3+] 76570214 343579597 /nfs/dbraw/zinc/57/95/97/343579597.db2.gz AIYYCTFJYZYMFZ-UHFFFAOYSA-N 1 0 112.136 -0.428 50 0 ABAARO CN1CC[C@H]2OCC[NH2+][C@@H]2C1 76591806 343579865 /nfs/dbraw/zinc/57/98/65/343579865.db2.gz YYCQWPUGLXCXGU-HTQZYQBOSA-N 1 0 156.229 -0.321 50 0 in-vitro ABAARO CN1CC[C@@H]2OCC[NH2+][C@@H]2C1 76591809 343579892 /nfs/dbraw/zinc/57/98/92/343579892.db2.gz YYCQWPUGLXCXGU-SFYZADRCSA-N 1 0 156.229 -0.321 50 0 in-vitro ABAARO CC[C@H]([NH3+])[C@H](O)C(=O)NC1CC1 77024717 343580140 /nfs/dbraw/zinc/58/01/40/343580140.db2.gz MRHTZUDWGVAHKD-BQBZGAKWSA-N 1 0 172.228 -0.637 50 0 ABAARO CNC(=O)C[C@H]1CC[C@@H](CN(C)C)[NH2+]1 77010514 343580240 /nfs/dbraw/zinc/58/02/40/343580240.db2.gz BYWDSANDURKXTD-BDAKNGLRSA-N 1 0 199.298 -0.195 50 0 ABAARO CC[C@H]([NH3+])[C@@H](O)C(=O)NC1CC1 77024721 343580586 /nfs/dbraw/zinc/58/05/86/343580586.db2.gz MRHTZUDWGVAHKD-NKWVEPMBSA-N 1 0 172.228 -0.637 50 0 ABAARO C[C@]1(C[NH3+])CCC(=O)NC1 77260377 343580626 /nfs/dbraw/zinc/58/06/26/343580626.db2.gz PQOSGOOPFHDIMY-SSDOTTSWSA-N 1 0 142.202 -0.139 50 0 ABAARO C[C@@]1(C[NH3+])CCNC1=O 77260110 343580642 /nfs/dbraw/zinc/58/06/42/343580642.db2.gz XQHRFXSDJHPYKQ-LURJTMIESA-N 1 0 128.175 -0.529 50 0 ABAARO C[C@H]1CO[C@H](CO)C[NH2+]1 78210742 343582112 /nfs/dbraw/zinc/58/21/12/343582112.db2.gz LXFMWDJIAVDCQU-WDSKDSINSA-N 1 0 131.175 -0.644 50 0 in-vitro ABAARO C[C@H]1CO[C@@H](CO)C[NH2+]1 78210744 343582187 /nfs/dbraw/zinc/58/21/87/343582187.db2.gz LXFMWDJIAVDCQU-NTSWFWBYSA-N 1 0 131.175 -0.644 50 0 in-vitro ABAARO CC[C@@H]([NH3+])[C@H](O)C(=O)OC 78725161 343584521 /nfs/dbraw/zinc/58/45/21/343584521.db2.gz BZNIMDHIKBZQDA-UHNVWZDZSA-N 1 0 147.174 -0.742 50 0 in-vitro ABAARO CC[C@H]([NH3+])[C@@H](O)C(=O)OC 78725164 343584570 /nfs/dbraw/zinc/58/45/70/343584570.db2.gz BZNIMDHIKBZQDA-CRCLSJGQSA-N 1 0 147.174 -0.742 50 0 in-vitro ABAARO CC[C@H]([NH3+])[C@H](O)C(=O)OC 78725158 343584640 /nfs/dbraw/zinc/58/46/40/343584640.db2.gz BZNIMDHIKBZQDA-WHFBIAKZSA-N 1 0 147.174 -0.742 50 0 in-vitro ABAARO CC[C@@H]([NH3+])[C@@H](O)C(=O)OC 78725167 343584662 /nfs/dbraw/zinc/58/46/62/343584662.db2.gz BZNIMDHIKBZQDA-RFZPGFLSSA-N 1 0 147.174 -0.742 50 0 in-vitro ABAARO C[C@H]1[NH2+]CCCNC1=O 78737814 343584665 /nfs/dbraw/zinc/58/46/65/343584665.db2.gz PPFMWEFKLWLFKX-RXMQYKEDSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO C#CC[C@@H]1C[NH2+]CCO1 78973151 343585648 /nfs/dbraw/zinc/58/56/48/343585648.db2.gz YSUGXZCAWFPDAM-SSDOTTSWSA-N 1 0 125.171 -0.002 50 0 ABAARO C#CC[C@H]1C[NH2+]CCO1 78973156 343585680 /nfs/dbraw/zinc/58/56/80/343585680.db2.gz YSUGXZCAWFPDAM-ZETCQYMHSA-N 1 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CNC(=O)c1cccc(C[NH3+])n1 82632745 343608476 /nfs/dbraw/zinc/60/84/76/343608476.db2.gz KBDFIVCMGSSVFJ-UHFFFAOYSA-N 1 0 165.196 -0.100 50 0 ABAARO C[C@H](O)CCC(=O)N1CC[NH2+]CC1 82635896 343608610 /nfs/dbraw/zinc/60/86/10/343608610.db2.gz MPROYXRVMHDTBM-QMMMGPOBSA-N 1 0 186.255 -0.421 50 0 ABAARO C[C@H]([NH3+])C[S@](C)=O 82755285 343612102 /nfs/dbraw/zinc/61/21/02/343612102.db2.gz GKPYCCZIRSEVMW-MHTLYPKNSA-N 1 0 121.205 -0.288 50 0 in-vitro ABAARO C[C@H]([NH3+])c1ncn(C)n1 82836051 343612945 /nfs/dbraw/zinc/61/29/45/343612945.db2.gz DWCRLOOUYKVCHQ-BYPYZUCNSA-N 1 0 126.163 -0.165 50 0 in-vitro ABAARO CS(=O)(=O)[C@H]1CC[C@@H]([NH3+])C1 82819918 343612956 /nfs/dbraw/zinc/61/29/56/343612956.db2.gz ZQORKKSZVASBAP-RITPCOANSA-N 1 0 163.242 -0.089 50 0 ABAARO C[C@H](O)C1C[NH2+]C1 82828794 343613087 /nfs/dbraw/zinc/61/30/87/343613087.db2.gz LNJUGVDXQRKCSZ-BYPYZUCNSA-N 1 0 101.149 -0.413 50 0 in-vitro ABAARO CN1CCO[C@@H]2C[NH2+]C[C@H]21 82839089 343613633 /nfs/dbraw/zinc/61/36/33/343613633.db2.gz 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/nfs/dbraw/zinc/62/37/19/343623719.db2.gz RDAZJUCHUUOIGX-LURJTMIESA-N 1 0 147.218 -0.272 50 0 ABAARO C[C@@H]([NH3+])[C@@H]1COCCO1 83743205 343623759 /nfs/dbraw/zinc/62/37/59/343623759.db2.gz YBMCUQGJDWTFOO-RITPCOANSA-N 1 0 131.175 -0.251 50 0 ABAARO C[C@H]([NH3+])[C@@H]1COCCO1 83743204 343623828 /nfs/dbraw/zinc/62/38/28/343623828.db2.gz YBMCUQGJDWTFOO-WDSKDSINSA-N 1 0 131.175 -0.251 50 0 ABAARO Cc1nc(NCCO)cc(N)[nH+]1 83823559 343624554 /nfs/dbraw/zinc/62/45/54/343624554.db2.gz XGKJKBGIZBRYNM-UHFFFAOYSA-N 1 0 168.200 -0.229 50 0 ABAARO CC1(C)C[NH2+]CCN1CC(N)=O 83824209 343625093 /nfs/dbraw/zinc/62/50/93/343625093.db2.gz INRWAZWMECXWBF-UHFFFAOYSA-N 1 0 171.244 -0.845 50 0 in-vitro ABAARO CN1C[C@@H]2C[NH2+]CCN2C1=O 83824339 343625230 /nfs/dbraw/zinc/62/52/30/343625230.db2.gz FNPLZEGCLDXUNX-LURJTMIESA-N 1 0 155.201 -0.674 50 0 in-vitro ABAARO CC1(C)C[NH2+]CCN1CCO 83842731 343625493 /nfs/dbraw/zinc/62/54/93/343625493.db2.gz HKNCZKGCUSCZPL-UHFFFAOYSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO OC[C@@H]1CC[NH2+]CCO1 84253869 343633000 /nfs/dbraw/zinc/63/30/00/343633000.db2.gz CRCFUJCNHFVZDC-LURJTMIESA-N 1 0 131.175 -0.643 50 0 ABAARO Cn1ncc2c(=O)[nH]c(C[NH3+])nc21 84253465 343633127 /nfs/dbraw/zinc/63/31/27/343633127.db2.gz UTZKRUPPJWPUIH-UHFFFAOYSA-N 1 0 179.183 -0.885 50 0 ABAARO CN1C[C@@H]2C[NH2+]C[C@@H]21 84238012 343633141 /nfs/dbraw/zinc/63/31/41/343633141.db2.gz ACXCQTFLEBVHNU-WDSKDSINSA-N 1 0 112.176 -0.480 50 0 ABAARO CN1CC[C@H]2C[NH2+][C@@H]2C1 84237986 343633159 /nfs/dbraw/zinc/63/31/59/343633159.db2.gz FKLSALOSNKEZRE-NKWVEPMBSA-N 1 0 126.203 -0.090 50 0 ABAARO OC[C@H]1CC[NH2+]CCO1 84253872 343633231 /nfs/dbraw/zinc/63/32/31/343633231.db2.gz CRCFUJCNHFVZDC-ZCFIWIBFSA-N 1 0 131.175 -0.643 50 0 ABAARO CN1C[C@H]2CC[NH2+]C[C@@H]21 84237995 343633234 /nfs/dbraw/zinc/63/32/34/343633234.db2.gz UPTIQMLLFYHQPD-RQJHMYQMSA-N 1 0 126.203 -0.090 50 0 ABAARO CCn1cnc2c(c1=O)CC[NH2+]C2 84249244 343633249 /nfs/dbraw/zinc/63/32/49/343633249.db2.gz WOPBCXIYUHGIAN-UHFFFAOYSA-N 1 0 179.223 -0.091 50 0 ABAARO CN1CC[C@@H]2C[NH2+][C@@H]2C1 84237984 343633272 /nfs/dbraw/zinc/63/32/72/343633272.db2.gz FKLSALOSNKEZRE-RNFRBKRXSA-N 1 0 126.203 -0.090 50 0 ABAARO CN1C[C@@H]2C[NH2+][C@@H]2C1 84238019 343633277 /nfs/dbraw/zinc/63/32/77/343633277.db2.gz VQUMPQLXULUHIT-NTSWFWBYSA-N 1 0 112.176 -0.480 50 0 ABAARO CN1C[C@@H]2CC[NH2+]C[C@@H]21 84237996 343633295 /nfs/dbraw/zinc/63/32/95/343633295.db2.gz UPTIQMLLFYHQPD-BQBZGAKWSA-N 1 0 126.203 -0.090 50 0 ABAARO C[C@@]1(CO)CC[NH2+]C[C@@H]1O 84310879 343633527 /nfs/dbraw/zinc/63/35/27/343633527.db2.gz XUPQTHWFYBYDBA-BQBZGAKWSA-N 1 0 145.202 -0.661 50 0 ABAARO C[C@@]1(CO)CC[NH2+]C[C@H]1O 84310888 343633558 /nfs/dbraw/zinc/63/35/58/343633558.db2.gz XUPQTHWFYBYDBA-RQJHMYQMSA-N 1 0 145.202 -0.661 50 0 ABAARO C[C@]1(CO)CC[NH2+]C[C@@H]1O 84310876 343633584 /nfs/dbraw/zinc/63/35/84/343633584.db2.gz XUPQTHWFYBYDBA-NKWVEPMBSA-N 1 0 145.202 -0.661 50 0 ABAARO C[C@]1(CO)CC[NH2+]C[C@H]1O 84310885 343633608 /nfs/dbraw/zinc/63/36/08/343633608.db2.gz XUPQTHWFYBYDBA-RNFRBKRXSA-N 1 0 145.202 -0.661 50 0 ABAARO [NH3+]C[C@H]1CCn2cnnc2C1 84302912 343633622 /nfs/dbraw/zinc/63/36/22/343633622.db2.gz QCAHQEGOYONBHI-LURJTMIESA-N 1 0 152.201 -0.201 50 0 ABAARO Cn1cncc1CC(N)=[NH2+] 84288853 343633624 /nfs/dbraw/zinc/63/36/24/343633624.db2.gz YQTPQZQSROVSFM-UHFFFAOYSA-N 1 0 138.174 -0.101 50 0 ABAARO [NH3+]C[C@@H]1CCn2cnnc2C1 84302915 343633663 /nfs/dbraw/zinc/63/36/63/343633663.db2.gz QCAHQEGOYONBHI-ZCFIWIBFSA-N 1 0 152.201 -0.201 50 0 ABAARO Cn1cncc1C(N)=[NH2+] 84290169 343633730 /nfs/dbraw/zinc/63/37/30/343633730.db2.gz RMSFETPULJHGPF-UHFFFAOYSA-N 1 0 124.147 -0.296 50 0 ABAARO C[C@H]1C[NH2+][C@H](C)CN1 84317011 343634185 /nfs/dbraw/zinc/63/41/85/343634185.db2.gz NSMWYRLQHIXVAP-OLQVQODUSA-N 1 0 114.192 -0.044 50 0 in-vitro ABAARO C[C@H]1C[NH2+]CCN1 84317010 343634299 /nfs/dbraw/zinc/63/42/99/343634299.db2.gz JOMNTHCQHJPVAZ-YFKPBYRVSA-N 1 0 100.165 -0.432 50 0 in-vitro ABAARO C[C@H]1CN(C)C(=O)CC[NH2+]1 84426319 343636362 /nfs/dbraw/zinc/63/63/62/343636362.db2.gz GMUFZZGGECBECZ-LURJTMIESA-N 1 0 142.202 -0.173 50 0 ABAARO C[C@@H]1CN(C)C(=O)CC[NH2+]1 84426318 343636260 /nfs/dbraw/zinc/63/62/60/343636260.db2.gz GMUFZZGGECBECZ-ZCFIWIBFSA-N 1 0 142.202 -0.173 50 0 ABAARO CC(C)NC(=O)NC1C[NH2+]C1 85256217 343641701 /nfs/dbraw/zinc/64/17/01/343641701.db2.gz FGFNKRNZRNBRMR-UHFFFAOYSA-N 1 0 157.217 -0.334 50 0 ABAARO C[C@H]1C[NH2+]CC[S@](=O)C1 85339743 343642085 /nfs/dbraw/zinc/64/20/85/343642085.db2.gz CCWAFGCTNZKBQD-IMTBSYHQSA-N 1 0 147.243 -0.026 50 0 in-vitro ABAARO CC(=O)N1CC(N2CC[NH2+]CC2)C1 85279939 343642308 /nfs/dbraw/zinc/64/23/08/343642308.db2.gz DENFDUBCQDQBJT-UHFFFAOYSA-N 1 0 183.255 -0.878 50 0 ABAARO OCC[N@@H+]1C[C@@H]2CC[C@H](C1)O2 85540875 343644881 /nfs/dbraw/zinc/64/48/81/343644881.db2.gz WZOGPBDBVGVCGF-OCAPTIKFSA-N 1 0 157.213 -0.158 50 0 ABAARO C[C@H](O)CCON1CC[NH2+]CC1 95496154 343683614 /nfs/dbraw/zinc/68/36/14/343683614.db2.gz UEVYSDYPGREFGP-QMMMGPOBSA-N 1 0 174.244 -0.406 50 0 ABAARO CN(C)C(=O)[C@@H]1CC[C@H](C[NH3+])O1 87045596 343657128 /nfs/dbraw/zinc/65/71/28/343657128.db2.gz BKFIAAKZWQTGHE-RQJHMYQMSA-N 1 0 172.228 -0.419 50 0 in-vitro ABAARO COC(=O)[C@H]1CC[C@H](C[NH3+])O1 87044863 343657416 /nfs/dbraw/zinc/65/74/16/343657416.db2.gz MBSKYHMHHOPMFX-PHDIDXHHSA-N 1 0 159.185 -0.334 50 0 in-vitro ABAARO CN(C)C(=O)[C@H]1CC[C@@H](C[NH3+])O1 87045602 343657483 /nfs/dbraw/zinc/65/74/83/343657483.db2.gz BKFIAAKZWQTGHE-NKWVEPMBSA-N 1 0 172.228 -0.419 50 0 in-vitro ABAARO CN(C)C(=O)[C@H]1CC[C@H](C[NH3+])O1 87045598 343657545 /nfs/dbraw/zinc/65/75/45/343657545.db2.gz BKFIAAKZWQTGHE-RNFRBKRXSA-N 1 0 172.228 -0.419 50 0 in-vitro ABAARO CN(C)C(=O)[C@@H]1CC[C@@H](C[NH3+])O1 87045600 343657583 /nfs/dbraw/zinc/65/75/83/343657583.db2.gz BKFIAAKZWQTGHE-BQBZGAKWSA-N 1 0 172.228 -0.419 50 0 in-vitro ABAARO Cc1cc(NN)[nH+]c(CO)n1 87735922 343663493 /nfs/dbraw/zinc/66/34/93/343663493.db2.gz ZISOFUGPTMCHOT-UHFFFAOYSA-N 1 0 154.173 -0.437 50 0 ABAARO [NH3+]CCS(=O)(=O)CC(F)(F)F 88062175 343667296 /nfs/dbraw/zinc/66/72/96/343667296.db2.gz LCAFKXUREMWCMM-UHFFFAOYSA-N 1 0 191.174 -0.078 50 0 ABAARO C[C@H]1C[C@@H](CO)C[NH2+]1 88187404 343668763 /nfs/dbraw/zinc/66/87/63/343668763.db2.gz SHTKAZQCRDTBLT-NTSWFWBYSA-N 1 0 115.176 -0.023 50 0 ABAARO CNC(=O)N[C@H]1CC[NH2+]C1 88189670 343668773 /nfs/dbraw/zinc/66/87/73/343668773.db2.gz AETYEPQFHBJEFI-YFKPBYRVSA-N 1 0 143.190 -0.723 50 0 in-vitro ABAARO CNC(=O)N[C@@H]1CC[NH2+]C1 88189669 343668775 /nfs/dbraw/zinc/66/87/75/343668775.db2.gz AETYEPQFHBJEFI-RXMQYKEDSA-N 1 0 143.190 -0.723 50 0 in-vitro ABAARO COC1CN(CC[NH3+])C1 88189580 343668793 /nfs/dbraw/zinc/66/87/93/343668793.db2.gz HFIIWEHGDTYDGB-UHFFFAOYSA-N 1 0 130.191 -0.724 50 0 ABAARO C[C@H]1CCNC(=O)[C@H]1[NH3+] 88189527 343668795 /nfs/dbraw/zinc/66/87/95/343668795.db2.gz ZAQYUOIFZOBOKR-WHFBIAKZSA-N 1 0 128.175 -0.530 50 0 in-vitro ABAARO C[C@H]1CCNC(=O)[C@@H]1[NH3+] 88189525 343668846 /nfs/dbraw/zinc/66/88/46/343668846.db2.gz ZAQYUOIFZOBOKR-CRCLSJGQSA-N 1 0 128.175 -0.530 50 0 in-vitro ABAARO C[C@H]1C[C@H](CO)C[NH2+]1 88187399 343668902 /nfs/dbraw/zinc/66/89/02/343668902.db2.gz SHTKAZQCRDTBLT-WDSKDSINSA-N 1 0 115.176 -0.023 50 0 ABAARO C[C@]1(CO)COCC[NH2+]1 88189629 343668937 /nfs/dbraw/zinc/66/89/37/343668937.db2.gz SSORWURPGGJYEL-LURJTMIESA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO C[C@@]1(CO)COCC[NH2+]1 88189630 343669027 /nfs/dbraw/zinc/66/90/27/343669027.db2.gz SSORWURPGGJYEL-ZCFIWIBFSA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO C[C@H]1C[NH2+][C@@H](C)CN1 89221484 343673933 /nfs/dbraw/zinc/67/39/33/343673933.db2.gz NSMWYRLQHIXVAP-WDSKDSINSA-N 1 0 114.192 -0.044 50 0 in-vitro ABAARO CN1C[C@H](C(N)=[NH2+])CC1=O 90584482 343676254 /nfs/dbraw/zinc/67/62/54/343676254.db2.gz WYYOHACCDYBJNP-SCSAIBSYSA-N 1 0 141.174 -0.599 50 0 in-vitro ABAARO C[N@@H+]1CCn2nc(N)cc2C1 91692441 343677873 /nfs/dbraw/zinc/67/78/73/343677873.db2.gz RWSWNQOCJVPCMF-UHFFFAOYSA-N 1 0 152.201 -0.089 50 0 in-vitro ABAARO CC1(C)C[NH2+]C[C@@H](CO)O1 91692675 343677990 /nfs/dbraw/zinc/67/79/90/343677990.db2.gz UIJHJZKEAMDADZ-LURJTMIESA-N 1 0 145.202 -0.254 50 0 in-vitro ABAARO CC1(C)C[NH2+]C[C@H](CO)O1 91692671 343678032 /nfs/dbraw/zinc/67/80/32/343678032.db2.gz UIJHJZKEAMDADZ-ZCFIWIBFSA-N 1 0 145.202 -0.254 50 0 in-vitro ABAARO CN(C)CC[N@@H+]1CC[C@H](CO)C1 95201962 343682320 /nfs/dbraw/zinc/68/23/20/343682320.db2.gz BWFCUVKILVMKLR-VIFPVBQESA-N 1 0 172.272 -0.138 50 0 in-vitro ABAARO CN(C)CC[N@@H+]1CC[C@@H](CO)C1 95201963 343682571 /nfs/dbraw/zinc/68/25/71/343682571.db2.gz BWFCUVKILVMKLR-SECBINFHSA-N 1 0 172.272 -0.138 50 0 in-vitro ABAARO C[N@H+](CC(=O)[O-])C1CC[NH2+]CC1 95470184 343683829 /nfs/dbraw/zinc/68/38/29/343683829.db2.gz OXRSIRFWLGEGHU-UHFFFAOYSA-N 1 0 172.228 -0.245 50 0 in-vitro ABAARO C[NH2+]CC1(F)COC1 95630839 343684957 /nfs/dbraw/zinc/68/49/57/343684957.db2.gz ROICACOSFXBKRY-UHFFFAOYSA-N 1 0 119.139 -0.056 50 0 ABAARO CC1(O)CN(C2CC[NH2+]CC2)C1 95704847 343685438 /nfs/dbraw/zinc/68/54/38/343685438.db2.gz RPXXCJBVVLFCJS-UHFFFAOYSA-N 1 0 170.256 -0.195 50 0 ABAARO CC1([NH3+])CC(O)C1 95743127 343686878 /nfs/dbraw/zinc/68/68/78/343686878.db2.gz NJCYYGYIMLSZJS-UHFFFAOYSA-N 1 0 101.149 -0.142 50 0 ABAARO CN1C[C@H]2C[NH2+]C[C@H]21 95743177 343686888 /nfs/dbraw/zinc/68/68/88/343686888.db2.gz ACXCQTFLEBVHNU-PHDIDXHHSA-N 1 0 112.176 -0.480 50 0 ABAARO CN1C[C@H]2C[NH2+][C@H]2C1 95743004 343686944 /nfs/dbraw/zinc/68/69/44/343686944.db2.gz VQUMPQLXULUHIT-RITPCOANSA-N 1 0 112.176 -0.480 50 0 ABAARO CN1CC[C@H]1C[NH3+] 95743184 343687019 /nfs/dbraw/zinc/68/70/19/343687019.db2.gz QVSTZIIJZBVKNK-YFKPBYRVSA-N 1 0 100.165 -0.351 50 0 ABAARO CN1CNC(=O)[C@@]12CCC[NH2+]C2 95743357 343687036 /nfs/dbraw/zinc/68/70/36/343687036.db2.gz PEYTVQLGZBLYLS-QMMMGPOBSA-N 1 0 169.228 -0.872 50 0 ABAARO CN1C[C@H]2CC[NH2+]C[C@H]2C1=O 95742879 343687046 /nfs/dbraw/zinc/68/70/46/343687046.db2.gz BVBFTJUIOLVKRS-RNFRBKRXSA-N 1 0 154.213 -0.316 50 0 ABAARO CN1CC[C@@H]1C[NH3+] 95743003 343687067 /nfs/dbraw/zinc/68/70/67/343687067.db2.gz QVSTZIIJZBVKNK-RXMQYKEDSA-N 1 0 100.165 -0.351 50 0 ABAARO CN1CNC(=O)[C@]12CCC[NH2+]C2 95743358 343687116 /nfs/dbraw/zinc/68/71/16/343687116.db2.gz PEYTVQLGZBLYLS-MRVPVSSYSA-N 1 0 169.228 -0.872 50 0 ABAARO C[C@H](O)C[C@@H]1COCC[NH2+]1 95829700 343687963 /nfs/dbraw/zinc/68/79/63/343687963.db2.gz BPHMQGAVIVAZMP-NKWVEPMBSA-N 1 0 145.202 -0.254 50 0 in-vitro ABAARO C[C@H](O)C[C@H]1COCC[NH2+]1 95829702 343687973 /nfs/dbraw/zinc/68/79/73/343687973.db2.gz BPHMQGAVIVAZMP-BQBZGAKWSA-N 1 0 145.202 -0.254 50 0 in-vitro ABAARO C[C@]1([NH3+])CNC(=O)C12CC2 95835775 343688541 /nfs/dbraw/zinc/68/85/41/343688541.db2.gz KWOBDSMVETWCFR-LURJTMIESA-N 1 0 140.186 -0.386 50 0 in-vitro ABAARO C[C@@]1([NH3+])CNC(=O)C12CC2 95835776 343688598 /nfs/dbraw/zinc/68/85/98/343688598.db2.gz KWOBDSMVETWCFR-ZCFIWIBFSA-N 1 0 140.186 -0.386 50 0 in-vitro ABAARO C[C@H](O)c1cn(C2C[NH2+]C2)nn1 95882034 343688701 /nfs/dbraw/zinc/68/87/01/343688701.db2.gz ULJZRJNDMCBSCI-YFKPBYRVSA-N 1 0 168.200 -0.524 50 0 ABAARO [NH3+][C@@H]1CO[C@H]2OCC[C@H]12 95923243 343690058 /nfs/dbraw/zinc/69/00/58/343690058.db2.gz RHQKWVXCNVSKSV-HSUXUTPPSA-N 1 0 129.159 -0.294 50 0 ABAARO [NH3+][C@@H]1CO[C@@H]2OCC[C@H]12 95923242 343690251 /nfs/dbraw/zinc/69/02/51/343690251.db2.gz RHQKWVXCNVSKSV-PBXRRBTRSA-N 1 0 129.159 -0.294 50 0 ABAARO C[C@@]1([NH3+])CCOC1=O 95924567 343690542 /nfs/dbraw/zinc/69/05/42/343690542.db2.gz JQSYTXVDEHQTNZ-RXMQYKEDSA-N 1 0 115.132 -0.349 50 0 in-vitro ABAARO C[C@]1([NH3+])CCOC1=O 95924546 343690587 /nfs/dbraw/zinc/69/05/87/343690587.db2.gz JQSYTXVDEHQTNZ-YFKPBYRVSA-N 1 0 115.132 -0.349 50 0 in-vitro ABAARO CN1C[C@]2(CC[NH2+]C2)OCC1=O 95929145 343690835 /nfs/dbraw/zinc/69/08/35/343690835.db2.gz OJTKEOATCNOGGW-MRVPVSSYSA-N 1 0 170.212 -0.793 50 0 in-vitro ABAARO C[C@H]1C[NH2+]C[C@H](CO)O1 96034490 343694567 /nfs/dbraw/zinc/69/45/67/343694567.db2.gz RLUNMFUEXOEXSZ-NTSWFWBYSA-N 1 0 131.175 -0.644 50 0 in-vitro ABAARO C[C@H]1C[NH2+]C[C@@H](CO)O1 96034492 343694594 /nfs/dbraw/zinc/69/45/94/343694594.db2.gz RLUNMFUEXOEXSZ-WDSKDSINSA-N 1 0 131.175 -0.644 50 0 in-vitro ABAARO CN1C[C@@H]2CC[NH2+]C[C@H]2C1=O 96268945 343695093 /nfs/dbraw/zinc/69/50/93/343695093.db2.gz BVBFTJUIOLVKRS-NKWVEPMBSA-N 1 0 154.213 -0.316 50 0 ABAARO CNC(=O)C1=CCC[N@H+](C)C1 96436055 343696680 /nfs/dbraw/zinc/69/66/80/343696680.db2.gz KQXPPYPPYYIWRC-UHFFFAOYSA-N 1 0 154.213 -0.006 50 0 biogenic ABAARO C[C@@]1(CO)C[NH2+]CC[C@@H]1O 97759084 343703513 /nfs/dbraw/zinc/70/35/13/343703513.db2.gz JETNLMBQHVFICJ-BQBZGAKWSA-N 1 0 145.202 -0.661 50 0 ABAARO C[C@]1(CO)C[NH2+]CC[C@@H]1O 97759083 343703658 /nfs/dbraw/zinc/70/36/58/343703658.db2.gz JETNLMBQHVFICJ-NKWVEPMBSA-N 1 0 145.202 -0.661 50 0 ABAARO C[C@]1(CO)C[NH2+]CC[C@H]1O 97759085 343703716 /nfs/dbraw/zinc/70/37/16/343703716.db2.gz JETNLMBQHVFICJ-RNFRBKRXSA-N 1 0 145.202 -0.661 50 0 ABAARO C[C@@]1(CO)C[NH2+]CC[C@H]1O 97759086 343703816 /nfs/dbraw/zinc/70/38/16/343703816.db2.gz JETNLMBQHVFICJ-RQJHMYQMSA-N 1 0 145.202 -0.661 50 0 ABAARO CO[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](C)O1 97973231 343704023 /nfs/dbraw/zinc/70/40/23/343704023.db2.gz UIWJWFKPPXKEJV-JRTVQGFMSA-N 1 0 161.201 -0.544 50 0 ABAARO C[N@@H+]1CC[C@@H]1CO 98091376 343704861 /nfs/dbraw/zinc/70/48/61/343704861.db2.gz ODRFPWJCWBQAJR-RXMQYKEDSA-N 1 0 101.149 -0.317 50 0 ABAARO CNC(=O)[C@@H](C)CN(C)CC[NH3+] 98096503 343705372 /nfs/dbraw/zinc/70/53/72/343705372.db2.gz ICHUYEMYHBQHAR-ZETCQYMHSA-N 1 0 173.260 -0.741 50 0 ABAARO CCc1noc([C@@]2(O)CC[NH2+]C2)n1 98095706 343705493 /nfs/dbraw/zinc/70/54/93/343705493.db2.gz ZTMXPLNGHRCQON-MRVPVSSYSA-N 1 0 183.211 -0.187 50 0 in-vitro ABAARO CCc1noc([C@]2(O)CC[NH2+]C2)n1 98095705 343705538 /nfs/dbraw/zinc/70/55/38/343705538.db2.gz ZTMXPLNGHRCQON-QMMMGPOBSA-N 1 0 183.211 -0.187 50 0 in-vitro ABAARO CNC(=O)[C@H](C)CN(C)CC[NH3+] 98096504 343705676 /nfs/dbraw/zinc/70/56/76/343705676.db2.gz ICHUYEMYHBQHAR-SSDOTTSWSA-N 1 0 173.260 -0.741 50 0 ABAARO CC1(C)C[NH2+]C[C@@H]1O 98210017 343707109 /nfs/dbraw/zinc/70/71/09/343707109.db2.gz CUVTUAIJKLXTRO-YFKPBYRVSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@H](O)CCN(C)CC[NH3+] 98210003 343707236 /nfs/dbraw/zinc/70/72/36/343707236.db2.gz MCQVCFQQAXXQQB-ZETCQYMHSA-N 1 0 146.234 -0.352 50 0 in-vitro ABAARO CC1(C)C[NH2+]C[C@H]1O 98210018 343707197 /nfs/dbraw/zinc/70/71/97/343707197.db2.gz CUVTUAIJKLXTRO-RXMQYKEDSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@H]1OCC[C@@]1(O)C[NH3+] 98209912 343707226 /nfs/dbraw/zinc/70/72/26/343707226.db2.gz JPSVZTKDIWJGDJ-PHDIDXHHSA-N 1 0 131.175 -0.515 50 0 in-vitro ABAARO CN1C(=O)N(C)[C@@]2(CC[NH2+]C2)C1=O 98213656 343707699 /nfs/dbraw/zinc/70/76/99/343707699.db2.gz QWFUDBNCTBSYHF-MRVPVSSYSA-N 1 0 183.211 -0.758 50 0 ABAARO CC1=NC2(CC[NH2+]CC2)C(=O)N1C 98213820 343707755 /nfs/dbraw/zinc/70/77/55/343707755.db2.gz XNZURMPLLXIREB-UHFFFAOYSA-N 1 0 181.239 -0.001 50 0 ABAARO CN1CCC[NH+]=C1CN 100123975 343711598 /nfs/dbraw/zinc/71/15/98/343711598.db2.gz UQSXNZWZFKLDBB-UHFFFAOYSA-N 1 0 127.191 -0.321 50 0 ABAARO Cc1[nH][nH]c(=O)c1C[NH3+] 100285960 343714807 /nfs/dbraw/zinc/71/48/07/343714807.db2.gz SLRAMJQVDAKORR-SCSAIBSYSA-N 1 0 127.147 -0.933 50 0 ABAARO C[C@]1([NH3+])C[C@H](O)C1 103538272 343726880 /nfs/dbraw/zinc/72/68/80/343726880.db2.gz NJCYYGYIMLSZJS-URHBZAFASA-N 1 0 101.149 -0.142 50 0 ABAARO C[C@H]1C(=O)N=C(CC[NH3+])NC1=O 100464449 343717348 /nfs/dbraw/zinc/71/73/48/343717348.db2.gz ZJACNWXRJUIJHH-UHFFFAOYSA-N 1 0 169.184 -0.974 50 0 in-vitro ABAARO C[C@H]([NH3+])C1(O)CC1 104586926 343733443 /nfs/dbraw/zinc/73/34/43/343733443.db2.gz YDUOHHRMLNGGPN-BYPYZUCNSA-N 1 0 101.149 -0.142 50 0 ABAARO C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O 100649866 343719493 /nfs/dbraw/zinc/71/94/93/343719493.db2.gz SLINHMUFWFWBMU-CIUDSAMLSA-N 1 0 191.271 -0.569 50 0 ABAARO CN1C[C@]2(C)C[NH2+]C[C@](C)(C1)[C@H]2O 100788934 343720608 /nfs/dbraw/zinc/72/06/08/343720608.db2.gz HDNDFGNEEKOHMW-OWUUHHOZSA-N 1 0 184.283 -0.092 50 0 biogenic ABAARO C[C@H](O)CN1CC[NH2+]C[C@@H]1C 101465758 343724214 /nfs/dbraw/zinc/72/42/14/343724214.db2.gz VETIDONBPBWNCY-YUMQZZPRSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO C[C@H]1CN(S(C)(=O)=O)CC[C@H]1[NH3+] 101638850 343724920 /nfs/dbraw/zinc/72/49/20/343724920.db2.gz FRNHPJXWQSBQMR-NKWVEPMBSA-N 1 0 192.284 -0.385 50 0 in-vitro ABAARO C[C@H](O)CN1CC[NH2+][C@H](C)C1 101637874 343724939 /nfs/dbraw/zinc/72/49/39/343724939.db2.gz HMDZCMMVIPVAFY-SFYZADRCSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO C[C@@H]1CN(C)C[C@H]1[NH3+] 101655288 343724953 /nfs/dbraw/zinc/72/49/53/343724953.db2.gz QWUYUMSIOXRISF-PHDIDXHHSA-N 1 0 114.192 -0.105 50 0 in-vitro ABAARO CN1CCO[C@@H](C(N)=[NH2+])C1 102136585 343725567 /nfs/dbraw/zinc/72/55/67/343725567.db2.gz ADYHKWHEJHSAGO-RXMQYKEDSA-N 1 0 143.190 -0.747 50 0 in-vitro ABAARO C[NH2+][C@@H]1CCN2CCO[C@H]1C2 102203366 343725587 /nfs/dbraw/zinc/72/55/87/343725587.db2.gz KKEDUKRMHNJSDS-SFYZADRCSA-N 1 0 156.229 -0.321 50 0 in-vitro ABAARO C[NH2+][C@H]1CCN2CCO[C@H]1C2 102203371 343725652 /nfs/dbraw/zinc/72/56/52/343725652.db2.gz KKEDUKRMHNJSDS-YUMQZZPRSA-N 1 0 156.229 -0.321 50 0 in-vitro ABAARO C[C@]1([NH3+])C[C@@H](O)C1 102237468 343725673 /nfs/dbraw/zinc/72/56/73/343725673.db2.gz NJCYYGYIMLSZJS-SYDPRGILSA-N 1 0 101.149 -0.142 50 0 ABAARO CN1C(=O)[C@@H]2CC[C@H]([NH3+])C[C@H]2C1=O 103194110 343726835 /nfs/dbraw/zinc/72/68/35/343726835.db2.gz ZWBXUHHAGPPIKB-RRKCRQDMSA-N 1 0 182.223 -0.271 50 0 ABAARO CN1CC[C@@]2(CC[NH2+]C2)C1=O 104453488 343731409 /nfs/dbraw/zinc/73/14/09/343731409.db2.gz MNGHKFUPDAFHRO-MRVPVSSYSA-N 1 0 154.213 -0.172 50 0 ABAARO CN1CC[C@]2(CC[NH2+]C2)C1=O 104453484 343731652 /nfs/dbraw/zinc/73/16/52/343731652.db2.gz MNGHKFUPDAFHRO-QMMMGPOBSA-N 1 0 154.213 -0.172 50 0 ABAARO CN1C[C@H]2CC[C@@H](CC1=O)[NH2+]2 104483832 343731900 /nfs/dbraw/zinc/73/19/00/343731900.db2.gz QKAKLAFGBZQMLX-NKWVEPMBSA-N 1 0 154.213 -0.031 50 0 ABAARO C[C@@]1([NH3+])CCCNC1=O 104563797 343732926 /nfs/dbraw/zinc/73/29/26/343732926.db2.gz ZGVJSCUBUTWDFS-ZCFIWIBFSA-N 1 0 128.175 -0.386 50 0 ABAARO CO[C@H](C)[C@H]([NH3+])CO 104585255 343733499 /nfs/dbraw/zinc/73/34/99/343733499.db2.gz VQUTYQMVHBLVDR-RFZPGFLSSA-N 1 0 119.164 -0.659 50 0 ABAARO C[C@H]1CC[C@H]([NH3+])C(=O)N1 104597644 343733562 /nfs/dbraw/zinc/73/35/62/343733562.db2.gz DBJYIUVEEKMLRK-WHFBIAKZSA-N 1 0 128.175 -0.388 50 0 in-vitro ABAARO C1O[C@H]2C[NH2+]C[C@H]2O1 104619772 343734032 /nfs/dbraw/zinc/73/40/32/343734032.db2.gz MDBOZMACAZGNHS-SYDPRGILSA-N 1 0 115.132 -0.669 50 0 ABAARO C[C@H]1C[NH2+]C[C@@H](O)C1 104609489 343734056 /nfs/dbraw/zinc/73/40/56/343734056.db2.gz QDPYHRSTDJTFRG-RITPCOANSA-N 1 0 115.176 -0.023 50 0 ABAARO C[C@H]1C[NH2+]C[C@H](O)C1 104609498 343734105 /nfs/dbraw/zinc/73/41/05/343734105.db2.gz QDPYHRSTDJTFRG-PHDIDXHHSA-N 1 0 115.176 -0.023 50 0 ABAARO C[C@H]1[NH2+]CCC1=O 104609009 343734117 /nfs/dbraw/zinc/73/41/17/343734117.db2.gz ONCZHVKFNHOSKZ-SCSAIBSYSA-N 1 0 99.133 -0.063 50 0 ABAARO CN(C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 104624689 343734159 /nfs/dbraw/zinc/73/41/59/343734159.db2.gz OJQACUULHAUXBI-ZMONIFLSSA-N 1 0 126.203 -0.234 50 0 ABAARO CC12OCC([NH3+])(CO1)CO2 104650010 343734477 /nfs/dbraw/zinc/73/44/77/343734477.db2.gz RWYSGSZSILQOIT-UHFFFAOYSA-N 1 0 145.158 -0.565 50 0 in-vitro ABAARO CCC(=O)N1CC[NH2+]C1 104701749 343735202 /nfs/dbraw/zinc/73/52/02/343735202.db2.gz YXTPQCGLMDHWMJ-UHFFFAOYSA-N 1 0 128.175 -0.214 50 0 in-vitro ABAARO CN1C[C@H]2C[NH2+]C[C@@H]1C2 104696110 343735300 /nfs/dbraw/zinc/73/53/00/343735300.db2.gz HRLBSWFFGVIFIW-RQJHMYQMSA-N 1 0 126.203 -0.090 50 0 ABAARO O[C@H]1C[C@H]2C[NH2+]C[C@@H]12 104692647 343735304 /nfs/dbraw/zinc/73/53/04/343735304.db2.gz XFBQQBXIYXFYKY-JKUQZMGJSA-N 1 0 113.160 -0.413 50 0 ABAARO CN(CC[NH3+])C1COC1 107114924 343739950 /nfs/dbraw/zinc/73/99/50/343739950.db2.gz JFOJEWDIWXDZHE-UHFFFAOYSA-N 1 0 130.191 -0.724 50 0 in-vitro ABAARO C[N@@H+]1Cc2c([nH]c(=O)[nH]c2=O)C1(C)C 107272900 343748403 /nfs/dbraw/zinc/74/84/03/343748403.db2.gz BQAACFDVIUKGAH-UHFFFAOYSA-N 1 0 195.222 -0.256 50 0 ABAARO C[C@H](N)C1=[NH+]CCN1 108263503 343750507 /nfs/dbraw/zinc/75/05/07/343750507.db2.gz FJXILFHTWZGIGF-BYPYZUCNSA-N 1 0 113.164 -0.665 50 0 ABAARO C[C@@H](N)C1=[NH+]CCN1 108263505 343750802 /nfs/dbraw/zinc/75/08/02/343750802.db2.gz FJXILFHTWZGIGF-SCSAIBSYSA-N 1 0 113.164 -0.665 50 0 ABAARO CN1CC[N@H+](C)[C@H](CCO)C1 108284397 343751216 /nfs/dbraw/zinc/75/12/16/343751216.db2.gz FTAKTLKJGDISLE-MRVPVSSYSA-N 1 0 158.245 -0.385 50 0 ABAARO CC1C[NH+](CCO)C1 108279875 343751284 /nfs/dbraw/zinc/75/12/84/343751284.db2.gz SFJRKKNRTXBFRN-UHFFFAOYSA-N 1 0 115.176 -0.070 50 0 ABAARO COC(=O)C[C@@H]1CN(C)CC[N@@H+]1C 108298857 343751881 /nfs/dbraw/zinc/75/18/81/343751881.db2.gz XLMYHYKCLLWTGH-MRVPVSSYSA-N 1 0 186.255 -0.205 50 0 ABAARO CS(=O)(=O)c1cc(C[NH3+])ccn1 114108326 343761478 /nfs/dbraw/zinc/76/14/78/343761478.db2.gz JDXXHVSRKHJAQD-UHFFFAOYSA-N 1 0 186.236 -0.056 50 0 ABAARO CN(C)C(=O)[C@H]1C[C@H]([NH3+])C1 114352981 343762743 /nfs/dbraw/zinc/76/27/43/343762743.db2.gz UONIESYKKCIPEX-OLQVQODUSA-N 1 0 142.202 -0.188 50 0 ABAARO [NH3+][C@H]1C[C@H](O)[C@H](CO)C1 114626602 343763848 /nfs/dbraw/zinc/76/38/48/343763848.db2.gz XZINXOOZVCWXSP-JKUQZMGJSA-N 1 0 131.175 -0.923 50 0 ABAARO C[NH2+]CCOCCOCCO 114704027 343764338 /nfs/dbraw/zinc/76/43/38/343764338.db2.gz OJIGMRILIXVTEA-UHFFFAOYSA-N 1 0 163.217 -0.769 50 0 ABAARO CN1C[C@@H]2C[NH2+]C[C@H]21 114859511 343764997 /nfs/dbraw/zinc/76/49/97/343764997.db2.gz ACXCQTFLEBVHNU-NTSWFWBYSA-N 1 0 112.176 -0.480 50 0 ABAARO CN1CC[N@H+](C)[C@@H](CCO)C1 115428964 343766531 /nfs/dbraw/zinc/76/65/31/343766531.db2.gz FTAKTLKJGDISLE-QMMMGPOBSA-N 1 0 158.245 -0.385 50 0 ABAARO [NH3+][C@@H]1CON(CC(F)(F)F)C1=O 117768721 343773494 /nfs/dbraw/zinc/77/34/94/343773494.db2.gz NZUGGTIAEZIRAB-GSVOUGTGSA-N 1 0 184.117 -0.350 50 0 ABAARO C[C@H](O)CN1CC[NH2+][C@@H](C)C1 122765061 343781321 /nfs/dbraw/zinc/78/13/21/343781321.db2.gz HMDZCMMVIPVAFY-YUMQZZPRSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO C[C@H]1OCC[C@H]1[NH2+]CCO 132935875 343907685 /nfs/dbraw/zinc/90/76/85/343907685.db2.gz QXVIKVHWCDFMML-RNFRBKRXSA-N 1 0 145.202 -0.254 50 0 in-vitro ABAARO O=C1NCC[C@@H]1CC[NH+]1CCOCC1 133869207 343928711 /nfs/dbraw/zinc/92/87/11/343928711.db2.gz ADPCHVWVQYYJQM-SECBINFHSA-N 1 0 198.266 -0.155 50 0 ABAARO CCOC(=O)[C@@H]1CC[NH2+]C[C@@H]1O 138716835 343989882 /nfs/dbraw/zinc/98/98/82/343989882.db2.gz SKQCHLWQNVCONZ-RQJHMYQMSA-N 1 0 173.212 -0.480 50 0 ABAARO CCOC(=O)[C@H]1CC[NH2+]C[C@H]1O 138717174 343989883 /nfs/dbraw/zinc/98/98/83/343989883.db2.gz SKQCHLWQNVCONZ-NKWVEPMBSA-N 1 0 173.212 -0.480 50 0 ABAARO C[NH+](C)[C@H]1CCNC1=O 140168901 343998266 /nfs/dbraw/zinc/99/82/66/343998266.db2.gz GNLRYOSSZLRSSY-YFKPBYRVSA-N 1 0 128.175 -0.564 50 0 ABAARO C[NH+](C)[C@@H]1CCNC1=O 140168723 343998623 /nfs/dbraw/zinc/99/86/23/343998623.db2.gz GNLRYOSSZLRSSY-RXMQYKEDSA-N 1 0 128.175 -0.564 50 0 ABAARO O[C@@H]1CCN(C[C@H]2CCC[NH2+]2)C1 140747007 344001517 /nfs/dbraw/zinc/00/15/17/344001517.db2.gz OXXMILUKNOVZFO-RKDXNWHRSA-N 1 0 170.256 -0.195 50 0 in-vitro ABAARO CN1C(=O)COCC12CC[NH2+]CC2 144283851 344025524 /nfs/dbraw/zinc/02/55/24/344025524.db2.gz HWZIQAVDDJFHTF-UHFFFAOYSA-N 1 0 184.239 -0.403 50 0 ABAARO COC(=O)C[C@H]1CN(C)CC[N@@H+]1C 144689232 344028900 /nfs/dbraw/zinc/02/89/00/344028900.db2.gz XLMYHYKCLLWTGH-QMMMGPOBSA-N 1 0 186.255 -0.205 50 0 ABAARO CC1(CO)C[NH2+]C1 145266635 344032242 /nfs/dbraw/zinc/03/22/42/344032242.db2.gz SOYCFNZZDDLHII-UHFFFAOYSA-N 1 0 101.149 -0.412 50 0 in-vitro ABAARO CN1C(=O)CO[C@@H]2C[NH2+]CC[C@H]21 146522867 344041526 /nfs/dbraw/zinc/04/15/26/344041526.db2.gz XBOWTCJNTXBGLK-RNFRBKRXSA-N 1 0 170.212 -0.795 50 0 ABAARO CC[n+]1cc(=[NH2+])o[n-]1 147728967 344044913 /nfs/dbraw/zinc/04/49/13/344044913.db2.gz ZQTQJFLYQQJUGE-UHFFFAOYSA-N 1 0 114.128 -0.605 50 0 ABAARO O=C1NC[C@@H]2C[NH2+][C@H]1C2 148326726 344053347 /nfs/dbraw/zinc/05/33/47/344053347.db2.gz IQTARNMMZIJQEM-WHFBIAKZSA-N 1 0 126.159 -0.906 50 0 ABAARO CN1C[C@@H]2CC[NH2+][C@H]2C1 149062197 344061720 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/nfs/dbraw/zinc/27/37/22/344273722.db2.gz IGVQUCRVYSZDQL-ZCFIWIBFSA-N 1 0 180.211 -0.693 50 0 ABAARO c1cn(C[C@H]2C[NH2+]CCO2)nn1 166177550 344275876 /nfs/dbraw/zinc/27/58/76/344275876.db2.gz OQVKNUFHZYWIPE-SSDOTTSWSA-N 1 0 168.200 -0.734 50 0 ABAARO c1cn(C[C@@H]2C[NH2+]CCO2)nn1 166177426 344275927 /nfs/dbraw/zinc/27/59/27/344275927.db2.gz OQVKNUFHZYWIPE-ZETCQYMHSA-N 1 0 168.200 -0.734 50 0 ABAARO CC(=O)N1CCC2(CC1)C[NH2+]CCO2 167402378 344304346 /nfs/dbraw/zinc/30/43/46/344304346.db2.gz OLGXZIUPCRFNNO-UHFFFAOYSA-N 1 0 198.266 -0.013 50 0 ABAARO CS(=O)(=O)/C=C/C[NH3+] 196263294 344356383 /nfs/dbraw/zinc/35/63/83/344356383.db2.gz ZBUVYEASDWDBHG-DUXPYHPUSA-N 1 0 135.188 -0.497 50 0 ABAARO C[C@@]12C[NH2+]C[C@]1(C)C(=O)NC2=O 199966338 344362306 /nfs/dbraw/zinc/36/23/06/344362306.db2.gz ZNVONELTMHYLKJ-OCAPTIKFSA-N 1 0 168.196 -0.741 50 0 ABAARO C[C@@]12C[NH2+]C[C@@]1(C)C(=O)NC2=O 199966397 344362327 /nfs/dbraw/zinc/36/23/27/344362327.db2.gz ZNVONELTMHYLKJ-YUMQZZPRSA-N 1 0 168.196 -0.741 50 0 ABAARO C[C@]12C[NH2+]C[C@]1(C)C(=O)NC2=O 199966367 344362394 /nfs/dbraw/zinc/36/23/94/344362394.db2.gz ZNVONELTMHYLKJ-HTQZYQBOSA-N 1 0 168.196 -0.741 50 0 ABAARO C[NH2+]CC1(O)CC1 200100150 344362403 /nfs/dbraw/zinc/36/24/03/344362403.db2.gz MVLYIQLMFKZWRQ-UHFFFAOYSA-N 1 0 101.149 -0.269 50 0 ABAARO C[C@H]1CC[C@@H]([NH3+])CS1(=O)=O 202834109 344367632 /nfs/dbraw/zinc/36/76/32/344367632.db2.gz HPJWOPXIVHCKHO-NTSWFWBYSA-N 1 0 163.242 -0.089 50 0 ABAARO C[C@@H]1CC[C@@H]([NH3+])CS1(=O)=O 202834090 344367723 /nfs/dbraw/zinc/36/77/23/344367723.db2.gz HPJWOPXIVHCKHO-PHDIDXHHSA-N 1 0 163.242 -0.089 50 0 ABAARO C[C@@H]1CC[C@H]([NH3+])CS1(=O)=O 202834053 344367744 /nfs/dbraw/zinc/36/77/44/344367744.db2.gz HPJWOPXIVHCKHO-RITPCOANSA-N 1 0 163.242 -0.089 50 0 ABAARO [NH3+][C@@H]1COC[C@H](O)C1 204718627 344369899 /nfs/dbraw/zinc/36/98/99/344369899.db2.gz SCCVKSIEMVHVOG-CRCLSJGQSA-N 1 0 117.148 -0.905 50 0 ABAARO [NH3+][C@H]1COC[C@@H](O)C1 204718664 344369922 /nfs/dbraw/zinc/36/99/22/344369922.db2.gz 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346174199 /nfs/dbraw/zinc/17/41/99/346174199.db2.gz VQIILGJJJQKLPC-PBXRRBTRSA-N 1 0 113.160 -0.271 50 0 ABAARO CN(OCC(F)(F)F)C(=O)C[NH3+] 318695855 346322750 /nfs/dbraw/zinc/32/27/50/346322750.db2.gz CLZORJRTOVFWJU-UHFFFAOYSA-N 1 0 186.133 -0.103 50 0 ABAARO Cc1cn(O)cc[n+]1=O 334139079 346326190 /nfs/dbraw/zinc/32/61/90/346326190.db2.gz XYYQVGZKAUXKEZ-UHFFFAOYSA-N 1 0 127.123 -0.052 50 0 ABAARO CC[NH2+]CCN(CC)N(O)N=O 360911097 346482892 /nfs/dbraw/zinc/48/28/92/346482892.db2.gz VRJFBSXFAAUWNK-UHFFFAOYSA-N 1 0 177.228 -0.495 50 0 ABAARO C[C@]1(CCCO)C(=[NH2+])NNC1=O 390822108 346573046 /nfs/dbraw/zinc/57/30/46/346573046.db2.gz FGWMMTPEGPXEDW-ZETCQYMHSA-N 1 0 171.200 -0.623 50 0 ABAARO CCON(CC)C(=O)C[NH3+] 401361945 346604557 /nfs/dbraw/zinc/60/45/57/346604557.db2.gz CJMCRXPYQWAVIG-UHFFFAOYSA-N 1 0 146.190 -0.255 50 0 ABAARO O=S(=O)(NC1CC1)C1C[NH2+]C1 405128906 346658351 /nfs/dbraw/zinc/65/83/51/346658351.db2.gz FSEVGOWEKXWABQ-UHFFFAOYSA-N 1 0 176.241 -0.960 50 0 ABAARO C[NH2+]Cc1nnc2c(=O)[nH]ccn12 409422042 346678904 /nfs/dbraw/zinc/67/89/04/346678904.db2.gz BTDUGVBODVUNMQ-UHFFFAOYSA-N 1 0 179.183 -0.863 50 0 ABAARO CC1(C)NC(=O)C[C@H]1[NH3+] 409434482 346697327 /nfs/dbraw/zinc/69/73/27/346697327.db2.gz XISSLDCYZINPLD-SCSAIBSYSA-N 1 0 128.175 -0.388 50 0 ABAARO CC1(C)NC(=O)C[C@@H]1[NH3+] 409434479 346697530 /nfs/dbraw/zinc/69/75/30/346697530.db2.gz XISSLDCYZINPLD-BYPYZUCNSA-N 1 0 128.175 -0.388 50 0 ABAARO [NH3+]CCN1CCn2nccc2C1 409439661 346703836 /nfs/dbraw/zinc/70/38/36/346703836.db2.gz SWDRHKOTBYPBNV-UHFFFAOYSA-N 1 0 166.228 -0.343 50 0 ABAARO CNS(=O)(=O)/C=C/C[NH3+] 409439942 346704386 /nfs/dbraw/zinc/70/43/86/346704386.db2.gz UMSSLYYNLDJTED-DUXPYHPUSA-N 1 0 150.203 -0.992 50 0 ABAARO C[C@@H]1CN(C2COC2)CC[NH2+]1 575166212 346715285 /nfs/dbraw/zinc/71/52/85/346715285.db2.gz PRUUDHYBMMLTSC-SSDOTTSWSA-N 1 0 156.229 -0.321 50 0 ABAARO C[C@H]1CN(C2COC2)CC[NH2+]1 575166213 346715388 /nfs/dbraw/zinc/71/53/88/346715388.db2.gz PRUUDHYBMMLTSC-ZETCQYMHSA-N 1 0 156.229 -0.321 50 0 ABAARO CC(C)[C@H]([NH3+])C1(O)COC1 575624112 346718019 /nfs/dbraw/zinc/71/80/19/346718019.db2.gz HOFNGNIRSCHWLW-LURJTMIESA-N 1 0 145.202 -0.269 50 0 ABAARO CC(C)[C@@H]([NH3+])C1(O)COC1 575624113 346718342 /nfs/dbraw/zinc/71/83/42/346718342.db2.gz HOFNGNIRSCHWLW-ZCFIWIBFSA-N 1 0 145.202 -0.269 50 0 ABAARO [NH3+][C@@H]1C(=O)NCC12CCOCC2 584879914 346746409 /nfs/dbraw/zinc/74/64/09/346746409.db2.gz AMZZFACXEUCGTI-ZCFIWIBFSA-N 1 0 170.212 -0.760 50 0 ABAARO O=C1CC2(CCOCC2)[NH2+]CCN1 584879963 346746493 /nfs/dbraw/zinc/74/64/93/346746493.db2.gz RUPQUGZZXCAFPY-UHFFFAOYSA-N 1 0 184.239 -0.355 50 0 ABAARO [NH3+]C[C@@]12COCCN1C(=O)OC2 584879982 346746543 /nfs/dbraw/zinc/74/65/43/346746543.db2.gz SRBLASAPADJCLQ-ZETCQYMHSA-N 1 0 172.184 -0.834 50 0 in-vitro ABAARO [NH3+]C[C@]12COCCN1C(=O)OC2 584879981 346746663 /nfs/dbraw/zinc/74/66/63/346746663.db2.gz SRBLASAPADJCLQ-SSDOTTSWSA-N 1 0 172.184 -0.834 50 0 in-vitro ABAARO [NH3+][C@H]1C(=O)NCC12CCOCC2 584879913 346746681 /nfs/dbraw/zinc/74/66/81/346746681.db2.gz AMZZFACXEUCGTI-LURJTMIESA-N 1 0 170.212 -0.760 50 0 ABAARO CCOC(=O)[C@@]1(C)C[NH2+]CCO1 584880047 346747104 /nfs/dbraw/zinc/74/71/04/346747104.db2.gz WXTZITCSEKMBKU-MRVPVSSYSA-N 1 0 173.212 -0.072 50 0 in-vitro ABAARO COC(=O)C1=NO[C@]2(CC[NH2+]C2)C1 584880045 346747149 /nfs/dbraw/zinc/74/71/49/346747149.db2.gz VFSFTHGCKKAHBP-MRVPVSSYSA-N 1 0 184.195 -0.332 50 0 ABAARO O=C1NC[C@@H](O)CC12CC[NH2+]CC2 584883074 346750963 /nfs/dbraw/zinc/75/09/63/346750963.db2.gz PGLKLRYVJYKCEP-ZETCQYMHSA-N 1 0 184.239 -0.763 50 0 ABAARO O=C1NC[C@H](O)CC12CC[NH2+]CC2 584883072 346751136 /nfs/dbraw/zinc/75/11/36/346751136.db2.gz PGLKLRYVJYKCEP-SSDOTTSWSA-N 1 0 184.239 -0.763 50 0 ABAARO O=C1NCCO[C@H]2CCC[NH2+][C@@H]12 584883391 346751583 /nfs/dbraw/zinc/75/15/83/346751583.db2.gz WDTACVPORBBWHF-NKWVEPMBSA-N 1 0 170.212 -0.747 50 0 ABAARO O=C1NCCO[C@@H]2CCC[NH2+][C@H]12 584883393 346751599 /nfs/dbraw/zinc/75/15/99/346751599.db2.gz WDTACVPORBBWHF-RQJHMYQMSA-N 1 0 170.212 -0.747 50 0 ABAARO O=C1NCCO[C@@H]2CCC[NH2+][C@@H]12 584883392 346751628 /nfs/dbraw/zinc/75/16/28/346751628.db2.gz WDTACVPORBBWHF-RNFRBKRXSA-N 1 0 170.212 -0.747 50 0 ABAARO O=C1NCCO[C@H]2CCC[NH2+][C@H]12 584883390 346751715 /nfs/dbraw/zinc/75/17/15/346751715.db2.gz WDTACVPORBBWHF-BQBZGAKWSA-N 1 0 170.212 -0.747 50 0 ABAARO C[C@H]([NH3+])c1nnc2c(=O)[nH]ccn12 584883861 346752241 /nfs/dbraw/zinc/75/22/41/346752241.db2.gz SGWIEWFROZCBRK-BYPYZUCNSA-N 1 0 179.183 -0.563 50 0 ABAARO COC1(c2cnnn2C)C[NH2+]C1 585139446 346752914 /nfs/dbraw/zinc/75/29/14/346752914.db2.gz YYACNJAQUFHHSS-UHFFFAOYSA-N 1 0 168.200 -0.740 50 0 ABAARO C[C@@H]1[NH2+]CC[C@@H]1N1CC[C@H](O)C1 601012656 346918645 /nfs/dbraw/zinc/91/86/45/346918645.db2.gz XGFYCSJPRILFPG-CIUDSAMLSA-N 1 0 170.256 -0.197 50 0 ABAARO C[C@@H]1[NH2+]CC[C@@H]1N1CC[C@@H](O)C1 601012660 346918704 /nfs/dbraw/zinc/91/87/04/346918704.db2.gz XGFYCSJPRILFPG-YIZRAAEISA-N 1 0 170.256 -0.197 50 0 ABAARO C[C@@H]1[NH2+]CC[C@H]1N1CC[C@@H](O)C1 601012657 346918720 /nfs/dbraw/zinc/91/87/20/346918720.db2.gz XGFYCSJPRILFPG-DJLDLDEBSA-N 1 0 170.256 -0.197 50 0 ABAARO C[NH2+]C[C@H]1[C@@H]2OCCO[C@H]12 601012343 346918835 /nfs/dbraw/zinc/91/88/35/346918835.db2.gz AVZXJKIDBNKMGN-POBXSPIYSA-N 1 0 143.186 -0.380 50 0 ABAARO [NH3+]C[C@@]1(O)CSC2=NCCCN21 601013366 346919230 /nfs/dbraw/zinc/91/92/30/346919230.db2.gz BFWKOROYJIOJEL-SSDOTTSWSA-N 1 0 187.268 -0.558 50 0 ABAARO O=C1CNC2CC(C2)O1 601014813 346919499 /nfs/dbraw/zinc/91/94/99/346919499.db2.gz ROCBAJODNHFTGR-UHFFFAOYSA-N 1 0 127.143 -0.336 50 0 ABAARO [NH3+]C[C@]1(O)CSC2=NCCCN21 601013367 346919533 /nfs/dbraw/zinc/91/95/33/346919533.db2.gz BFWKOROYJIOJEL-ZETCQYMHSA-N 1 0 187.268 -0.558 50 0 ABAARO O=C1C[C@@]2(CCC[NH2+]C2)NCCN1 616570329 347098966 /nfs/dbraw/zinc/09/89/66/347098966.db2.gz HGEYPZCJXKNEFR-SECBINFHSA-N 1 0 183.255 -0.782 50 0 ABAARO O=C1C[C@]2(CCC[NH2+]C2)NCCN1 616573305 347101185 /nfs/dbraw/zinc/10/11/85/347101185.db2.gz HGEYPZCJXKNEFR-VIFPVBQESA-N 1 0 183.255 -0.782 50 0 ABAARO OC[C@H](O)[C@@H]1CCCC[NH2+]1 1562153 351287041 /nfs/dbraw/zinc/28/70/41/351287041.db2.gz XRAQFAXRTAWZCA-BQBZGAKWSA-N 1 0 145.202 -0.518 50 0 ABAARO OC[C@H](O)[C@H]1CCCC[NH2+]1 1562152 351287193 /nfs/dbraw/zinc/28/71/93/351287193.db2.gz XRAQFAXRTAWZCA-RQJHMYQMSA-N 1 0 145.202 -0.518 50 0 ABAARO OC[C@@H](O)[C@@H]1CCCC[NH2+]1 1562151 351287225 /nfs/dbraw/zinc/28/72/25/351287225.db2.gz XRAQFAXRTAWZCA-NKWVEPMBSA-N 1 0 145.202 -0.518 50 0 ABAARO OC[C@@H]1CCC[NH2+]C1 388342 351276876 /nfs/dbraw/zinc/27/68/76/351276876.db2.gz VUNPWIPIOOMCPT-ZCFIWIBFSA-N 1 0 115.176 -0.022 50 0 in-vitro ABAARO O[C@H]1CCC[NH2+]C1 388441 351276879 /nfs/dbraw/zinc/27/68/79/351276879.db2.gz BIWOSRSKDCZIFM-YFKPBYRVSA-N 1 0 101.149 -0.269 50 0 in-vitro ABAARO OC[C@@H]1CCC[NH2+]1 391904 351277735 /nfs/dbraw/zinc/27/77/35/351277735.db2.gz HVVNJUAVDAZWCB-YFKPBYRVSA-N 1 0 101.149 -0.269 50 0 biogenic,in-vitro ABAARO OC[C@H]1CCC[NH2+]1 391905 351277894 /nfs/dbraw/zinc/27/78/94/351277894.db2.gz HVVNJUAVDAZWCB-RXMQYKEDSA-N 1 0 101.149 -0.269 50 0 biogenic,in-vitro ABAARO CC[C@@H](C)[C@@H]([NH3+])C(N)=O 402989 351278973 /nfs/dbraw/zinc/27/89/73/351278973.db2.gz JDAMFKGXSUOWBV-RFZPGFLSSA-N 1 0 130.191 -0.155 50 0 ABAARO CC[C@@H](C)[C@H]([NH3+])C(N)=O 402987 351279078 /nfs/dbraw/zinc/27/90/78/351279078.db2.gz JDAMFKGXSUOWBV-UHNVWZDZSA-N 1 0 130.191 -0.155 50 0 ABAARO OC[C@@H](O)C[NH+]1CCCCC1 407024 351279838 /nfs/dbraw/zinc/27/98/38/351279838.db2.gz MECNWXGGNCJFQJ-QMMMGPOBSA-N 1 0 159.229 -0.175 50 0 ABAARO OC[C@@H](O)C[NH+]1CCCC1 405111 351280306 /nfs/dbraw/zinc/28/03/06/351280306.db2.gz MFPZRSWYUKWRIQ-ZETCQYMHSA-N 1 0 145.202 -0.565 50 0 in-vitro ABAARO OC[C@H](O)C[NH+]1CCCCC1 407025 351280329 /nfs/dbraw/zinc/28/03/29/351280329.db2.gz MECNWXGGNCJFQJ-MRVPVSSYSA-N 1 0 159.229 -0.175 50 0 ABAARO CC(C)([NH3+])COc1nonc1N 827179 351282244 /nfs/dbraw/zinc/28/22/44/351282244.db2.gz FFACUWHDVNEBLH-UHFFFAOYSA-N 1 0 172.188 -0.232 50 0 ABAARO OC[C@@H](O)[C@H]1CCCC[NH2+]1 1562150 351287161 /nfs/dbraw/zinc/28/71/61/351287161.db2.gz XRAQFAXRTAWZCA-RNFRBKRXSA-N 1 0 145.202 -0.518 50 0 ABAARO CC(C)C[NH+](CCO)CCO 1556627 351287297 /nfs/dbraw/zinc/28/72/97/351287297.db2.gz MVVQNBYRSDXHRF-UHFFFAOYSA-N 1 0 161.245 -0.071 50 0 in-vitro ABAARO O[C@H]1CC[NH2+]C1 1574930 351288485 /nfs/dbraw/zinc/28/84/85/351288485.db2.gz JHHZLHWJQPUNKB-BYPYZUCNSA-N 1 0 87.122 -0.659 50 0 in-vitro ABAARO C[C@@H]1[NH2+]CC[C@@H]1CO 1648982 351291500 /nfs/dbraw/zinc/29/15/00/351291500.db2.gz CSZHCNQZSJKZPA-NTSWFWBYSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@@H]1[NH2+]CC[C@H]1CO 1648984 351291632 /nfs/dbraw/zinc/29/16/32/351291632.db2.gz CSZHCNQZSJKZPA-WDSKDSINSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C1C[NH2+]COC1 1729089 351298661 /nfs/dbraw/zinc/29/86/61/351298661.db2.gz LQPOOAJESJYDLS-UHFFFAOYSA-N 1 0 87.122 -0.046 50 0 ABAARO OCC1=CC[N@@H+]2CC[C@@H](O)[C@@H]12 1996064 351300810 /nfs/dbraw/zinc/30/08/10/351300810.db2.gz HJSJELVDQOXCHO-HTQZYQBOSA-N 1 0 155.197 -0.646 50 0 biogenic,in-vitro ABAARO O[C@@H]1CC[NH2+]C1 2140994 351303951 /nfs/dbraw/zinc/30/39/51/351303951.db2.gz JHHZLHWJQPUNKB-SCSAIBSYSA-N 1 0 87.122 -0.659 50 0 in-vitro ABAARO C[C@@]([NH3+])(Cc1c[nH]cn1)C(=O)[O-] 2516130 351307835 /nfs/dbraw/zinc/30/78/35/351307835.db2.gz HRRYYCWYCMJNGA-SSDOTTSWSA-N 1 0 169.184 -0.246 50 0 in-vitro ABAARO CC(C)([NH3+])CNC(N)=O 2512913 351307939 /nfs/dbraw/zinc/30/79/39/351307939.db2.gz IJPSRXDFSSPKQT-UHFFFAOYSA-N 1 0 131.179 -0.608 50 0 in-vitro ABAARO O=c1cc2c(n[nH]1)C[NH2+]C2 18531306 351385026 /nfs/dbraw/zinc/38/50/26/351385026.db2.gz SUAOGLIXPMUXOT-UHFFFAOYSA-N 1 0 137.142 -0.215 50 0 in-vitro ABAARO OC[C@H](O)C[N@@H+]1CCC[C@@H](CO)C1 2655099 351314067 /nfs/dbraw/zinc/31/40/67/351314067.db2.gz RYIZWLRFYZKABG-RKDXNWHRSA-N 1 0 189.255 -0.956 50 0 ABAARO CCCNC(=S)NC(N)=[NH2+] 3075407 351315866 /nfs/dbraw/zinc/31/58/66/351315866.db2.gz LPXNRJGSIDFGGQ-UHFFFAOYSA-N 1 0 160.246 -0.246 50 0 ABAARO O[C@@H]1CCC[NH2+]C1 3880808 351322735 /nfs/dbraw/zinc/32/27/35/351322735.db2.gz BIWOSRSKDCZIFM-RXMQYKEDSA-N 1 0 101.149 -0.269 50 0 in-vitro ABAARO O=S1(=O)CC[C@H]([NH2+]C2CC2)C1 4206261 351325679 /nfs/dbraw/zinc/32/56/79/351325679.db2.gz YPQGVNVOARBNNY-ZETCQYMHSA-N 1 0 175.253 -0.075 50 0 in-vitro ABAARO CC(C)(O)C(N)=[NH2+] 4203571 351325873 /nfs/dbraw/zinc/32/58/73/351325873.db2.gz HVCIFMASZMODAI-UHFFFAOYSA-N 1 0 102.137 -0.307 50 0 in-vitro ABAARO CC(C)C[C@@H]([NH3+])C(N)=O 4529319 351329929 /nfs/dbraw/zinc/32/99/29/351329929.db2.gz FORGMRSGVSYZQR-RXMQYKEDSA-N 1 0 130.191 -0.155 50 0 biogenic,in-vitro ABAARO C[C@@H]1C[NH2+]CCO1 4748462 351331871 /nfs/dbraw/zinc/33/18/71/351331871.db2.gz LQMMFVPUIVBYII-RXMQYKEDSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO CN(C)C(=O)[C@@H]1CCC[NH2+]1 4899559 351335846 /nfs/dbraw/zinc/33/58/46/351335846.db2.gz MLLMAIJXIZOSFS-LURJTMIESA-N 1 0 142.202 -0.173 50 0 in-vitro ABAARO C[C@@H]1C[NH2+]CC[C@H]1O 4992621 351336426 /nfs/dbraw/zinc/33/64/26/351336426.db2.gz OAQDXXYGSGJMGR-PHDIDXHHSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@@H]1C[NH2+]CC[C@@H]1O 4992619 351336753 /nfs/dbraw/zinc/33/67/53/351336753.db2.gz OAQDXXYGSGJMGR-RITPCOANSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO OC[C@H]1CC[NH2+]C1 4992749 351336835 /nfs/dbraw/zinc/33/68/35/351336835.db2.gz QOTUIIJRVXKSJU-YFKPBYRVSA-N 1 0 101.149 -0.412 50 0 in-vitro ABAARO OCCC[NH2+]CCCO 5113492 351337623 /nfs/dbraw/zinc/33/76/23/351337623.db2.gz CXMYWOCYTPKBPP-UHFFFAOYSA-N 1 0 133.191 -0.659 50 0 ABAARO C[C@@H]1COCC[NH2+]1 5158641 351339727 /nfs/dbraw/zinc/33/97/27/351339727.db2.gz SFWWGMKXCYLZEG-RXMQYKEDSA-N 1 0 101.149 -0.005 50 0 in-vitro ABAARO C[C@@H]1CS(=O)(=O)C[C@@H]1[NH3+] 5275398 351341493 /nfs/dbraw/zinc/34/14/93/351341493.db2.gz YYGNWYCWJLWHCR-UHNVWZDZSA-N 1 0 149.215 -0.622 50 0 ABAARO C[C@@H]1CS(=O)(=O)C[C@H]1[NH3+] 5275399 351341616 /nfs/dbraw/zinc/34/16/16/351341616.db2.gz YYGNWYCWJLWHCR-RFZPGFLSSA-N 1 0 149.215 -0.622 50 0 ABAARO OC[C@@H](O)C[N@@H+]1CCC[C@@H](CO)C1 6293224 351351070 /nfs/dbraw/zinc/35/10/70/351351070.db2.gz RYIZWLRFYZKABG-BDAKNGLRSA-N 1 0 189.255 -0.956 50 0 ABAARO OC[C@@H](O)C[N@@H+]1CCC[C@H](CO)C1 6293201 351351310 /nfs/dbraw/zinc/35/13/10/351351310.db2.gz RYIZWLRFYZKABG-IUCAKERBSA-N 1 0 189.255 -0.956 50 0 ABAARO CC(C)C(=O)NCC[NH3+] 8981597 351358769 /nfs/dbraw/zinc/35/87/69/351358769.db2.gz KMFVUBFMFJOFIN-UHFFFAOYSA-N 1 0 130.191 -0.283 50 0 in-vitro ABAARO O=S1(=O)CC[C@H]([NH2+]CCCO)C1 9420734 351360172 /nfs/dbraw/zinc/36/01/72/351360172.db2.gz NISKLSCSMCPVCA-ZETCQYMHSA-N 1 0 193.268 -0.855 50 0 ABAARO CC(C)(O)CN1CC[NH2+]CC1 19364555 351389593 /nfs/dbraw/zinc/38/95/93/351389593.db2.gz MUIRIPUTKCTCGV-UHFFFAOYSA-N 1 0 158.245 -0.338 50 0 in-vitro ABAARO O=c1[nH]cnc2c1C[NH2+]CC2 12506008 351366311 /nfs/dbraw/zinc/36/63/11/351366311.db2.gz XYYZKOFIMYHHAG-UHFFFAOYSA-N 1 0 151.169 -0.584 50 0 in-vitro ABAARO CCS(=O)(=O)N1CCC([NH3+])CC1 12505838 351366648 /nfs/dbraw/zinc/36/66/48/351366648.db2.gz PCJDRCGDIIPPST-UHFFFAOYSA-N 1 0 192.284 -0.241 50 0 in-vitro ABAARO O=S1(=O)CC[C@H]2C[NH2+]C[C@H]21 12506004 351366680 /nfs/dbraw/zinc/36/66/80/351366680.db2.gz XUHXWYFUDSFSMH-NTSWFWBYSA-N 1 0 161.226 -0.607 50 0 ABAARO OC1Cn2ccc[n+]2C1 13118929 351367401 /nfs/dbraw/zinc/36/74/01/351367401.db2.gz PPQQAINRVGQLGC-UHFFFAOYSA-N 1 0 125.151 -0.850 50 0 ABAARO CC(C)([NH3+])C(N)=O 13355621 351368378 /nfs/dbraw/zinc/36/83/78/351368378.db2.gz ZIOBGZDFMKCKGZ-UHFFFAOYSA-N 1 0 102.137 -0.791 50 0 in-vitro ABAARO CC(C)(O)[C@@H](O)C[NH3+] 13354804 351368934 /nfs/dbraw/zinc/36/89/34/351368934.db2.gz BVWUNQADJNOXKU-BYPYZUCNSA-N 1 0 119.164 -0.923 50 0 ABAARO C[C@@H]1COC(N)=[NH+]1 13588699 351371086 /nfs/dbraw/zinc/37/10/86/351371086.db2.gz PIXPFRMNXPKTFS-GSVOUGTGSA-N 1 0 100.121 -0.280 50 0 in-vivo ABAARO Cn1[nH]c(=O)c2c1C[NH2+]CC2 13859301 351372124 /nfs/dbraw/zinc/37/21/24/351372124.db2.gz LJBDMFLWAOHEMP-UHFFFAOYSA-N 1 0 153.185 -0.229 50 0 ABAARO CC(C)COC[C@H](O)C[NH3+] 15422913 351377905 /nfs/dbraw/zinc/37/79/05/351377905.db2.gz TVWDJNUBZPEENC-SSDOTTSWSA-N 1 0 147.218 -0.021 50 0 in-vitro ABAARO c1nnn2c1C[NH2+]CC2 15544684 351378888 /nfs/dbraw/zinc/37/88/88/351378888.db2.gz RMXGROKBRJVWRN-UHFFFAOYSA-N 1 0 124.147 -0.619 50 0 in-vitro ABAARO O=c1ccc2c([nH]1)C[NH2+]C2 18531875 351385155 /nfs/dbraw/zinc/38/51/55/351385155.db2.gz ZUDFMIXXAWBWBL-UHFFFAOYSA-N 1 0 136.154 -0.022 50 0 ABAARO OCC[C@@H]1C[NH2+]CCO1 19091051 351386154 /nfs/dbraw/zinc/38/61/54/351386154.db2.gz OJZYVZNGKDTSFP-ZCFIWIBFSA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO OCC[C@H]1C[NH2+]CCO1 19091055 351386336 /nfs/dbraw/zinc/38/63/36/351386336.db2.gz OJZYVZNGKDTSFP-LURJTMIESA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO CCO[C@H]1COC[C@@H]1[NH3+] 19093065 351387865 /nfs/dbraw/zinc/38/78/65/351387865.db2.gz DHKFYFFNUUVCHK-WDSKDSINSA-N 1 0 131.175 -0.251 50 0 in-vitro ABAARO CC(C)([NH3+])CN 19366925 351389459 /nfs/dbraw/zinc/38/94/59/351389459.db2.gz OPCJOXGBLDJWRM-UHFFFAOYSA-N 1 0 88.154 -0.318 50 0 in-vitro ABAARO C[C@@H]1[NH2+]CCN[C@@H]1C 19361512 351389520 /nfs/dbraw/zinc/38/95/20/351389520.db2.gz COWPTMLRSANSMQ-OLQVQODUSA-N 1 0 114.192 -0.044 50 0 in-vitro ABAARO C[C@@H]1CN(CCO)CC[NH2+]1 19369459 351389531 /nfs/dbraw/zinc/38/95/31/351389531.db2.gz JSKGYDVSMNCSRH-SSDOTTSWSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO CCS(=O)(=O)N[C@H]1CCC[NH2+]C1 19399892 351389549 /nfs/dbraw/zinc/38/95/49/351389549.db2.gz WYUCPVGWKMYASA-ZETCQYMHSA-N 1 0 192.284 -0.322 50 0 in-vitro ABAARO CCS(=O)(=O)N[C@@H]1CCC[NH2+]C1 19399889 351389649 /nfs/dbraw/zinc/38/96/49/351389649.db2.gz WYUCPVGWKMYASA-SSDOTTSWSA-N 1 0 192.284 -0.322 50 0 in-vitro ABAARO C[C@@H]1CC[C@@H](C(N)=O)C[NH2+]1 19422590 351390176 /nfs/dbraw/zinc/39/01/76/351390176.db2.gz WGGFJKKCAFNBGH-PHDIDXHHSA-N 1 0 142.202 -0.140 50 0 in-vitro ABAARO C[C@@H]1CC[C@H](C(N)=O)C[NH2+]1 19422594 351390225 /nfs/dbraw/zinc/39/02/25/351390225.db2.gz WGGFJKKCAFNBGH-RITPCOANSA-N 1 0 142.202 -0.140 50 0 in-vitro ABAARO CCS(=O)(=O)NCCC[NH3+] 19485915 351390868 /nfs/dbraw/zinc/39/08/68/351390868.db2.gz PWSIXFIPDREORV-UHFFFAOYSA-N 1 0 166.246 -0.726 50 0 in-vitro ABAARO C[C@@]1(C(=O)N2CCOCC2)CCC[NH2+]1 19686134 351393071 /nfs/dbraw/zinc/39/30/71/351393071.db2.gz FHHCPGUHUYCNCE-JTQLQIEISA-N 1 0 198.266 -0.013 50 0 ABAARO OCCc1cc([C@@H]2C[NH2+]CCO2)[nH]n1 19686687 351393282 /nfs/dbraw/zinc/39/32/82/351393282.db2.gz BLVRYEXWEHEMQL-VIFPVBQESA-N 1 0 197.238 -0.395 50 0 ABAARO OCCc1cc([C@H]2C[NH2+]CCO2)[nH]n1 19686689 351393320 /nfs/dbraw/zinc/39/33/20/351393320.db2.gz BLVRYEXWEHEMQL-SECBINFHSA-N 1 0 197.238 -0.395 50 0 ABAARO CC(C)C1=C[C@@H](O)NC(=[NH2+])N1 19735916 351394288 /nfs/dbraw/zinc/39/42/88/351394288.db2.gz UIWYGZACZCBFCV-ZCFIWIBFSA-N 1 0 155.201 -0.237 50 0 in-vitro ABAARO C[C@@H]1C[NH2+]CCN1C 19735485 351394382 /nfs/dbraw/zinc/39/43/82/351394382.db2.gz ARHYWWAJZDAYDJ-ZCFIWIBFSA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO CC(C)C1=C[C@H](O)NC(=[NH2+])N1 19735917 351394619 /nfs/dbraw/zinc/39/46/19/351394619.db2.gz UIWYGZACZCBFCV-LURJTMIESA-N 1 0 155.201 -0.237 50 0 in-vitro ABAARO OCCC[NH+]1CCOCC1 19785895 351394976 /nfs/dbraw/zinc/39/49/76/351394976.db2.gz VZKSLWJLGAGPIU-UHFFFAOYSA-N 1 0 145.202 -0.299 50 0 in-vitro ABAARO CCS(=O)(=O)N(C)CCC[NH3+] 19834098 351395132 /nfs/dbraw/zinc/39/51/32/351395132.db2.gz XSOBOSQBOGGUHC-UHFFFAOYSA-N 1 0 180.273 -0.383 50 0 in-vitro ABAARO OCCN1CCC[NH2+]CC1 19850229 351395758 /nfs/dbraw/zinc/39/57/58/351395758.db2.gz IXKNVDAHLCFGCV-UHFFFAOYSA-N 1 0 144.218 -0.726 50 0 in-vitro ABAARO OCCOC1CC[NH2+]CC1 19871780 351396492 /nfs/dbraw/zinc/39/64/92/351396492.db2.gz VAIHBHWKPBXNLR-UHFFFAOYSA-N 1 0 145.202 -0.253 50 0 in-vitro ABAARO OCCO[C@@H]1CCC[NH2+]C1 19966611 351398986 /nfs/dbraw/zinc/39/89/86/351398986.db2.gz TUFKICFOMOFENI-SSDOTTSWSA-N 1 0 145.202 -0.253 50 0 in-vitro ABAARO OCCO[C@H]1CCC[NH2+]C1 19966612 351399148 /nfs/dbraw/zinc/39/91/48/351399148.db2.gz TUFKICFOMOFENI-ZETCQYMHSA-N 1 0 145.202 -0.253 50 0 in-vitro ABAARO CC[C@@H](C)NC(=O)CN1CC[NH2+]CC1 19976556 351399156 /nfs/dbraw/zinc/39/91/56/351399156.db2.gz LBYYAPDSZMMRDD-SECBINFHSA-N 1 0 199.298 -0.194 50 0 in-vitro ABAARO OCC[NH2+]C[C@H]1CCCO1 20055716 351399631 /nfs/dbraw/zinc/39/96/31/351399631.db2.gz PISVRJAUUFDDLX-SSDOTTSWSA-N 1 0 145.202 -0.253 50 0 ABAARO OCCCCN1CC[NH2+]CC1 20064320 351399935 /nfs/dbraw/zinc/39/99/35/351399935.db2.gz RTZVLCNTVAXFMJ-UHFFFAOYSA-N 1 0 158.245 -0.336 50 0 in-vitro ABAARO OCC[NH2+]C[C@@H]1CCCO1 20055714 351400269 /nfs/dbraw/zinc/40/02/69/351400269.db2.gz PISVRJAUUFDDLX-ZETCQYMHSA-N 1 0 145.202 -0.253 50 0 ABAARO C[C@@H]1COCCN1C(N)=[NH2+] 35776817 351454432 /nfs/dbraw/zinc/45/44/32/351454432.db2.gz QQDAUKDZYJIYME-RXMQYKEDSA-N 1 0 143.190 -0.399 50 0 ABAARO CCS(=O)(=O)CC[NH3+] 20190324 351401547 /nfs/dbraw/zinc/40/15/47/351401547.db2.gz JMCWLZFPCMLCBV-UHFFFAOYSA-N 1 0 137.204 -0.620 50 0 in-vitro ABAARO CCS(=O)(=O)N(C)CC[NH3+] 20182976 351401573 /nfs/dbraw/zinc/40/15/73/351401573.db2.gz DNMOUBIHDMXETG-UHFFFAOYSA-N 1 0 166.246 -0.773 50 0 ABAARO CCS(=O)(=O)NC1CC[NH2+]CC1 20272002 351402620 /nfs/dbraw/zinc/40/26/20/351402620.db2.gz UXYJYTYMDZTSNI-UHFFFAOYSA-N 1 0 192.284 -0.322 50 0 in-vitro ABAARO OCC(CO)[C@H]1CC[NH2+]C1 20216424 351402740 /nfs/dbraw/zinc/40/27/40/351402740.db2.gz HGGSYYBLHPTFKL-LURJTMIESA-N 1 0 145.202 -0.803 50 0 in-vitro ABAARO c1nc(CN2CC[NH2+]CC2)no1 20253467 351402888 /nfs/dbraw/zinc/40/28/88/351402888.db2.gz MDOBOBNAJKRPAR-UHFFFAOYSA-N 1 0 168.200 -0.525 50 0 in-vitro ABAARO c1nnc2n1CC[NH2+]CC2 20441420 351405050 /nfs/dbraw/zinc/40/50/50/351405050.db2.gz YSZKHHSJJRXSNW-UHFFFAOYSA-N 1 0 138.174 -0.576 50 0 in-vitro ABAARO O=c1[nH]c2c(c(=O)[nH]1)C[NH2+]C2 20446544 351406357 /nfs/dbraw/zinc/40/63/57/351406357.db2.gz CIEMJESBAAGKOO-UHFFFAOYSA-N 1 0 153.141 -0.921 50 0 in-vitro ABAARO NNc1cccn[nH+]1 21303107 351407242 /nfs/dbraw/zinc/40/72/42/351407242.db2.gz YTRGNBTVTHPFJM-UHFFFAOYSA-N 1 0 110.120 -0.238 50 0 in-vitro ABAARO O[C@H]1C[NH2+]C[C@@H]1N1CCCC1 21953320 351409090 /nfs/dbraw/zinc/40/90/90/351409090.db2.gz XNAZVRGJPIDDOQ-YUMQZZPRSA-N 1 0 156.229 -0.585 50 0 in-vitro ABAARO O[C@H]1C[NH2+]C[C@@H]1N1CCCCC1 21953301 351409257 /nfs/dbraw/zinc/40/92/57/351409257.db2.gz PPWZAEGLDMHZFI-IUCAKERBSA-N 1 0 170.256 -0.195 50 0 ABAARO OCCCN1CC[NH2+]CC1 21986579 351409985 /nfs/dbraw/zinc/40/99/85/351409985.db2.gz LWEOFVINMVZGAS-UHFFFAOYSA-N 1 0 144.218 -0.726 50 0 in-vitro ABAARO O[C@H](CN1CC[NH2+]CC1)C(F)(F)F 22043763 351411212 /nfs/dbraw/zinc/41/12/12/351411212.db2.gz BNLXECCDNYFDDA-ZCFIWIBFSA-N 1 0 198.188 -0.185 50 0 ABAARO C[C@@H]1CN(CCO)[C@H](C)C[NH2+]1 22584205 351413460 /nfs/dbraw/zinc/41/34/60/351413460.db2.gz DEMJSCKEDLLJBK-HTQZYQBOSA-N 1 0 158.245 -0.339 50 0 in-vitro ABAARO c1nc(CN2CC[NH2+]CC2)c[nH]1 22442711 351413655 /nfs/dbraw/zinc/41/36/55/351413655.db2.gz CORMODVUQAFUOY-UHFFFAOYSA-N 1 0 166.228 -0.185 50 0 ABAARO CC(C)COC[C@H](O)CNCC[NH3+] 22596196 351413671 /nfs/dbraw/zinc/41/36/71/351413671.db2.gz KIESFJYWNLWJSC-SECBINFHSA-N 1 0 190.287 -0.432 50 0 ABAARO OC[C@@H](O)C[n+]1ccccc1 23375171 351414311 /nfs/dbraw/zinc/41/43/11/351414311.db2.gz ANYAZJFVGMOABJ-QMMMGPOBSA-N 1 0 154.189 -0.673 50 0 ABAARO c1ncn(CCN2CC[NH2+]CC2)n1 23093727 351414395 /nfs/dbraw/zinc/41/43/95/351414395.db2.gz VNVDCISKBZNFOP-UHFFFAOYSA-N 1 0 181.243 -0.817 50 0 in-vitro ABAARO OC[C@H](O)C[n+]1ccccc1 23375174 351414681 /nfs/dbraw/zinc/41/46/81/351414681.db2.gz ANYAZJFVGMOABJ-MRVPVSSYSA-N 1 0 154.189 -0.673 50 0 ABAARO O=c1[nH]cnc2c1CC[NH2+]C2 24625259 351417095 /nfs/dbraw/zinc/41/70/95/351417095.db2.gz DVHCRTQZUZFLAY-UHFFFAOYSA-N 1 0 151.169 -0.584 50 0 in-vitro ABAARO OCc1[nH]nc2c1C[NH2+]CC2 24731307 351417207 /nfs/dbraw/zinc/41/72/07/351417207.db2.gz NIUGRDGIDVRQML-UHFFFAOYSA-N 1 0 153.185 -0.452 50 0 ABAARO c1nnn2c1C[NH2+]CCC2 24533072 351417346 /nfs/dbraw/zinc/41/73/46/351417346.db2.gz LLFGXZAZFFCZBM-UHFFFAOYSA-N 1 0 138.174 -0.229 50 0 ABAARO OCc1ncc2n1CC[NH2+]C2 24539106 351417362 /nfs/dbraw/zinc/41/73/62/351417362.db2.gz MZDUCYVHZOVGKO-UHFFFAOYSA-N 1 0 153.185 -0.521 50 0 in-vitro ABAARO OCC[NH+]1CCC2(CC1)OCCO2 25720714 351418505 /nfs/dbraw/zinc/41/85/05/351418505.db2.gz PXTUQQILCNMBLU-UHFFFAOYSA-N 1 0 187.239 -0.182 50 0 ABAARO OCC[NH+]1CCC(O)CC1 25695633 351418517 /nfs/dbraw/zinc/41/85/17/351418517.db2.gz DOILPQLHDAWKCZ-UHFFFAOYSA-N 1 0 145.202 -0.565 50 0 ABAARO OCC[C@H]1CC[NH2+]C1 26898454 351420749 /nfs/dbraw/zinc/42/07/49/351420749.db2.gz NKRLLPCWCPIQPL-ZCFIWIBFSA-N 1 0 115.176 -0.022 50 0 in-vitro ABAARO O[C@H]1COC[C@@H]1N1CCC[NH2+]CC1 29866022 351421901 /nfs/dbraw/zinc/42/19/01/351421901.db2.gz OMLCKZIESCBVHS-IUCAKERBSA-N 1 0 186.255 -0.959 50 0 ABAARO O=c1[nH][nH]c2c1CC[NH2+]CC2 28603460 351422209 /nfs/dbraw/zinc/42/22/09/351422209.db2.gz WUOZWHQSSQVLPW-UHFFFAOYSA-N 1 0 153.185 -0.197 50 0 ABAARO CCS(=O)(=O)CCC[NH3+] 32005681 351424618 /nfs/dbraw/zinc/42/46/18/351424618.db2.gz UDZUCQFIJDKVQY-UHFFFAOYSA-N 1 0 151.231 -0.230 50 0 ABAARO C[C@@H]1C[NH2+]1 32098892 351425331 /nfs/dbraw/zinc/42/53/31/351425331.db2.gz OZDGMOYKSFPLSE-GSVOUGTGSA-N 1 0 57.096 -0.022 50 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/nfs/dbraw/zinc/43/78/16/351437816.db2.gz ITNFYTQOVXXQNN-PHDIDXHHSA-N 1 0 131.175 -0.908 50 0 in-vitro ABAARO O[C@@H]1C[N@@H+]2CC[C@@H]1C2 34301001 351437960 /nfs/dbraw/zinc/43/79/60/351437960.db2.gz RYUPTWCEWSUXQZ-PHDIDXHHSA-N 1 0 113.160 -0.317 50 0 ABAARO C[C@@H]1C[NH2+]CCN1CCO 34355599 351438771 /nfs/dbraw/zinc/43/87/71/351438771.db2.gz SDMNEUXIWBRMPK-SSDOTTSWSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO CN1CCO[C@H]2C[NH2+]C[C@@H]21 34453760 351440474 /nfs/dbraw/zinc/44/04/74/351440474.db2.gz PZUZDNGNEFEKNJ-BQBZGAKWSA-N 1 0 142.202 -0.711 50 0 ABAARO CN1CCO[C@@H]2C[NH2+]C[C@@H]21 34453762 351440681 /nfs/dbraw/zinc/44/06/81/351440681.db2.gz PZUZDNGNEFEKNJ-NKWVEPMBSA-N 1 0 142.202 -0.711 50 0 ABAARO OC[C@@H]1CC[NH2+]1 34513739 351441863 /nfs/dbraw/zinc/44/18/63/351441863.db2.gz FTWWNKCHSPDIQW-BYPYZUCNSA-N 1 0 87.122 -0.659 50 0 in-vitro ABAARO C[NH2+]CCOCCO 34575094 351443546 /nfs/dbraw/zinc/44/35/46/351443546.db2.gz IPKWSCDDLHLVMC-UHFFFAOYSA-N 1 0 119.164 -0.785 50 0 in-vitro ABAARO C[C@@H]1C[NH2+]C[C@@H](C)N1 34781150 351445781 /nfs/dbraw/zinc/44/57/81/351445781.db2.gz IFNWESYYDINUHV-PHDIDXHHSA-N 1 0 114.192 -0.044 50 0 ABAARO O=c1[nH]c2c(c(=O)[nH]1)CC[NH2+]C2 34927167 351445934 /nfs/dbraw/zinc/44/59/34/351445934.db2.gz NZCGBFWPAVDENH-UHFFFAOYSA-N 1 0 167.168 -0.879 50 0 ABAARO OCC[NH+]1CCC(CO)CC1 35649708 351451596 /nfs/dbraw/zinc/45/15/96/351451596.db2.gz YBMMANNRSGHVEZ-UHFFFAOYSA-N 1 0 159.229 -0.317 50 0 ABAARO C[C@@H]1C[N@H+](CCO)CCO1 35649766 351452457 /nfs/dbraw/zinc/45/24/57/351452457.db2.gz GDDKYIPATVFEOJ-SSDOTTSWSA-N 1 0 145.202 -0.301 50 0 in-vitro ABAARO C[C@@H]1COCCN1CC[NH3+] 35774144 351454196 /nfs/dbraw/zinc/45/41/96/351454196.db2.gz AKRYVGKRXDTOBA-SSDOTTSWSA-N 1 0 144.218 -0.334 50 0 in-vitro ABAARO OCC[NH2+]C1CCOCC1 36304600 351455645 /nfs/dbraw/zinc/45/56/45/351455645.db2.gz MJGGXUIHZXJHNE-UHFFFAOYSA-N 1 0 145.202 -0.253 50 0 in-vitro ABAARO OC[C@H]1C[N@@H+]2CCC[C@H]2CN1 36447957 351456732 /nfs/dbraw/zinc/45/67/32/351456732.db2.gz WSHDBTQQKKWIIQ-SFYZADRCSA-N 1 0 156.229 -0.585 50 0 in-vitro ABAARO C[C@@H]1CN(C[C@H](O)C[NH3+])CCO1 36875251 351459616 /nfs/dbraw/zinc/45/96/16/351459616.db2.gz CLKHDYYXEMBJCU-HTQZYQBOSA-N 1 0 174.244 -0.973 50 0 ABAARO OCC[NH2+]Cc1cc[nH]n1 36900300 351460265 /nfs/dbraw/zinc/46/02/65/351460265.db2.gz SBWCCAMNIQYGSN-UHFFFAOYSA-N 1 0 141.174 -0.508 50 0 ABAARO C[C@@]([NH3+])(C(N)=O)C1CC1 37460079 351467954 /nfs/dbraw/zinc/46/79/54/351467954.db2.gz IHYLQMHKXVNHSH-LURJTMIESA-N 1 0 128.175 -0.401 50 0 in-vitro ABAARO CC(C)C[C@H]([NH3+])C(=O)NCCO 37468773 351469220 /nfs/dbraw/zinc/46/92/20/351469220.db2.gz SWVVOFQOQQHCRU-ZETCQYMHSA-N 1 0 174.244 -0.532 50 0 in-vitro ABAARO O[C@H]1CCC[C@H]1N1CC[NH2+]CC1 37689481 351470722 /nfs/dbraw/zinc/47/07/22/351470722.db2.gz YFZKFNUJXUUPNL-BDAKNGLRSA-N 1 0 170.256 -0.195 50 0 in-vitro ABAARO O[C@H]1CCC[C@@H]1N1CC[NH2+]CC1 37689480 351470949 /nfs/dbraw/zinc/47/09/49/351470949.db2.gz YFZKFNUJXUUPNL-IUCAKERBSA-N 1 0 170.256 -0.195 50 0 in-vitro ABAARO O[C@@H]1CCC[C@H]1N1CC[NH2+]CC1 37689479 351471018 /nfs/dbraw/zinc/47/10/18/351471018.db2.gz YFZKFNUJXUUPNL-RKDXNWHRSA-N 1 0 170.256 -0.195 50 0 in-vitro ABAARO O[C@@H]1CCC[C@@H]1N1CC[NH2+]CC1 37689478 351471305 /nfs/dbraw/zinc/47/13/05/351471305.db2.gz YFZKFNUJXUUPNL-DTWKUNHWSA-N 1 0 170.256 -0.195 50 0 in-vitro ABAARO C[C@@H]1C[NH2+]C(C)(C)C(=O)N1 38250955 351479940 /nfs/dbraw/zinc/47/99/40/351479940.db2.gz OSFQJQZVDCSSOV-RXMQYKEDSA-N 1 0 142.202 -0.127 50 0 ABAARO O[C@@H]1C[C@@H]2CC[C@H]1[NH2+]2 38433615 351481371 /nfs/dbraw/zinc/48/13/71/351481371.db2.gz XBZJFFHSLIVHCZ-KVQBGUIXSA-N 1 0 113.160 -0.128 50 0 ABAARO C[C@@H]1C[C@H](O)C[NH2+]1 38652703 351483003 /nfs/dbraw/zinc/48/30/03/351483003.db2.gz AGTDSFXRPBMMGQ-UHNVWZDZSA-N 1 0 101.149 -0.271 50 0 in-vitro ABAARO O[C@H]1COCC12CC[NH2+]CC2 39059867 351486798 /nfs/dbraw/zinc/48/67/98/351486798.db2.gz TUXFSVNDVGOMQY-ZETCQYMHSA-N 1 0 157.213 -0.253 50 0 ABAARO O[C@@H]1COC2(CC[NH2+]CC2)C1 39059883 351486940 /nfs/dbraw/zinc/48/69/40/351486940.db2.gz JQNSUWHWLBLHQL-ZETCQYMHSA-N 1 0 157.213 -0.110 50 0 in-vitro ABAARO C[C@@H]1CCC[C@]1([NH3+])C(N)=O 39064123 351487014 /nfs/dbraw/zinc/48/70/14/351487014.db2.gz WEZBVNVIXKNKOT-IYSWYEEDSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO C[C@@H]1CC[NH2+][C@@H](C(N)=O)C1 39064140 351487047 /nfs/dbraw/zinc/48/70/47/351487047.db2.gz RIOBEGOHZRAHCD-PHDIDXHHSA-N 1 0 142.202 -0.140 50 0 in-vitro ABAARO C[C@@H]1CCC[C@@]1([NH3+])C(N)=O 39064117 351487069 /nfs/dbraw/zinc/48/70/69/351487069.db2.gz WEZBVNVIXKNKOT-VDTYLAMSSA-N 1 0 142.202 -0.011 50 0 in-vitro ABAARO C[C@@H]1CC[NH2+][C@H](C(N)=O)C1 39064136 351487176 /nfs/dbraw/zinc/48/71/76/351487176.db2.gz RIOBEGOHZRAHCD-RITPCOANSA-N 1 0 142.202 -0.140 50 0 in-vitro ABAARO C[C@H]1C(=O)NCCN1C 39077645 351488936 /nfs/dbraw/zinc/48/89/36/351488936.db2.gz ZABGQRMKTCBTIT-YFKPBYRVSA-N 1 0 128.175 -0.564 50 0 ABAARO C[N@@H+]1C[C@H](O)C[C@H]1CO 39077911 351489064 /nfs/dbraw/zinc/48/90/64/351489064.db2.gz 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/nfs/dbraw/zinc/49/27/22/351492722.db2.gz ITBZIIRMASQCRM-BDAKNGLRSA-N 1 0 170.256 -0.195 50 0 ABAARO C[C@@H]1CC(=O)NCC[NH2+]1 39120604 351493433 /nfs/dbraw/zinc/49/34/33/351493433.db2.gz BJPCEVKBOAXMAH-RXMQYKEDSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO CC(C)(O)C(=O)N1CC[NH2+]CC1 39114530 351493450 /nfs/dbraw/zinc/49/34/50/351493450.db2.gz YPAMIIMNNUTKJN-UHFFFAOYSA-N 1 0 172.228 -0.811 50 0 in-vitro ABAARO OCc1cc2n(n1)CC[NH2+]C2 39133787 351494897 /nfs/dbraw/zinc/49/48/97/351494897.db2.gz PAAUAUMOQQSLGB-UHFFFAOYSA-N 1 0 153.185 -0.521 50 0 ABAARO OC1(c2ncc[nH]2)CC[NH2+]CC1 39133160 351494972 /nfs/dbraw/zinc/49/49/72/351494972.db2.gz SQPHIYUDDSRGQU-UHFFFAOYSA-N 1 0 167.212 -0.019 50 0 ABAARO c1cc2n(n1)CC[NH2+]C2 39351861 351501089 /nfs/dbraw/zinc/50/10/89/351501089.db2.gz OOGKXAWZILGOBA-UHFFFAOYSA-N 1 0 123.159 -0.014 50 0 in-vitro ABAARO C[C@@H]1CN(C)CC[NH2+]1 39409369 351501810 /nfs/dbraw/zinc/50/18/10/351501810.db2.gz FMMUNDXXVADKHS-ZCFIWIBFSA-N 1 0 114.192 -0.090 50 0 in-vitro ABAARO O[C@@H]1C[C@@H]2CNCC[N@@H+]2C1 39645570 351503005 /nfs/dbraw/zinc/50/30/05/351503005.db2.gz VLVMRQREBYGIBY-RNFRBKRXSA-N 1 0 142.202 -0.975 50 0 ABAARO O[C@H]1C[C@@H]2CNCC[N@@H+]2C1 39645571 351503348 /nfs/dbraw/zinc/50/33/48/351503348.db2.gz VLVMRQREBYGIBY-RQJHMYQMSA-N 1 0 142.202 -0.975 50 0 ABAARO O=c1cc2n(cc1O)CC[NH2+]C2 40164035 351504822 /nfs/dbraw/zinc/50/48/22/351504822.db2.gz CMCOXGSXVHEXAC-UHFFFAOYSA-N 1 0 166.180 -0.343 50 0 ABAARO C[C@@H]1C[NH2+]C[C@H]1CO 40435016 351506934 /nfs/dbraw/zinc/50/69/34/351506934.db2.gz YOUDCFZQKXTNCC-RITPCOANSA-N 1 0 115.176 -0.166 50 0 ABAARO NNc1nc(N2CCOCC2)cc[nH+]1 40457233 351507473 /nfs/dbraw/zinc/50/74/73/351507473.db2.gz CMYFMUHVJZVFMI-UHFFFAOYSA-N 1 0 195.226 -0.401 50 0 in-vitro ABAARO O=S(=O)(CC1CC1)C1C[NH2+]C1 40449920 351507512 /nfs/dbraw/zinc/50/75/12/351507512.db2.gz BGVUCFYQJICCAJ-UHFFFAOYSA-N 1 0 175.253 -0.217 50 0 ABAARO OC1CCN(C2C[NH2+]C2)CC1 40448681 351508196 /nfs/dbraw/zinc/50/81/96/351508196.db2.gz IHGNBJWWDCIHNA-UHFFFAOYSA-N 1 0 156.229 -0.585 50 0 in-vitro ABAARO CC(C)CNC(=O)NCC[NH3+] 41167539 351517621 /nfs/dbraw/zinc/51/76/21/351517621.db2.gz IWNYZPYVDPNKQO-UHFFFAOYSA-N 1 0 159.233 -0.100 50 0 ABAARO OCC[N@@H+]1CCC[C@H](O)C1 42227663 351519577 /nfs/dbraw/zinc/51/95/77/351519577.db2.gz DZZDZGVPMIOGSY-ZETCQYMHSA-N 1 0 145.202 -0.565 50 0 in-vitro ABAARO OCC[N@@H+]1CCC[C@@H](O)C1 42227667 351519893 /nfs/dbraw/zinc/51/98/93/351519893.db2.gz DZZDZGVPMIOGSY-SSDOTTSWSA-N 1 0 145.202 -0.565 50 0 in-vitro ABAARO CC(C)([NH3+])c1nnc[nH]1 42040823 351520192 /nfs/dbraw/zinc/52/01/92/351520192.db2.gz RLJVJOHKWIRKKJ-UHFFFAOYSA-N 1 0 126.163 -0.002 50 0 ABAARO O[C@H]1CCN(C[C@@H]2CCC[NH2+]2)C1 42783459 351525158 /nfs/dbraw/zinc/52/51/58/351525158.db2.gz OXXMILUKNOVZFO-IUCAKERBSA-N 1 0 170.256 -0.195 50 0 in-vitro ABAARO OC[C@@H]1C[NH2+]CCCO1 42684543 351524504 /nfs/dbraw/zinc/52/45/04/351524504.db2.gz NOMOXHNWEMMVCR-LURJTMIESA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO OC[C@H]1C[NH2+]CCCO1 42684541 351524528 /nfs/dbraw/zinc/52/45/28/351524528.db2.gz NOMOXHNWEMMVCR-ZCFIWIBFSA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO O[C@H]1CCN([C@H]2CC[NH2+]C2)C1 42783294 351525029 /nfs/dbraw/zinc/52/50/29/351525029.db2.gz JJCCEBREJOLZJG-YUMQZZPRSA-N 1 0 156.229 -0.585 50 0 in-vitro ABAARO O[C@H]1CCN([C@@H]2CC[NH2+]C2)C1 42783293 351525238 /nfs/dbraw/zinc/52/52/38/351525238.db2.gz JJCCEBREJOLZJG-SFYZADRCSA-N 1 0 156.229 -0.585 50 0 in-vitro ABAARO O[C@H]1CCN([C@@H]2CCC[NH2+]C2)C1 42783271 351525371 /nfs/dbraw/zinc/52/53/71/351525371.db2.gz GBYDJCQCUOZKCL-BDAKNGLRSA-N 1 0 170.256 -0.195 50 0 ABAARO O[C@H]1CCN([C@H]2CCC[NH2+]C2)C1 42783270 351525380 /nfs/dbraw/zinc/52/53/80/351525380.db2.gz GBYDJCQCUOZKCL-IUCAKERBSA-N 1 0 170.256 -0.195 50 0 ABAARO O[C@H]1CCN(C[C@H]2CCC[NH2+]2)C1 42783458 351525440 /nfs/dbraw/zinc/52/54/40/351525440.db2.gz OXXMILUKNOVZFO-BDAKNGLRSA-N 1 0 170.256 -0.195 50 0 in-vitro ABAARO OC1CCN([C@H]2CC[NH2+]C2)CC1 42783310 351525593 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OCc1cc2n(n1)CCC[NH2+]C2 43827407 351534321 /nfs/dbraw/zinc/53/43/21/351534321.db2.gz OMXZUACVERIOMC-UHFFFAOYSA-N 1 0 167.212 -0.131 50 0 ABAARO OC[C@H]1[NH2+]C[C@H]2C[C@H]21 44137550 351536359 /nfs/dbraw/zinc/53/63/59/351536359.db2.gz SFEYJTLKTWQWMB-HSUXUTPPSA-N 1 0 113.160 -0.413 50 0 in-vitro ABAARO OCC[C@@H]1COCC[NH2+]1 44563634 351539933 /nfs/dbraw/zinc/53/99/33/351539933.db2.gz TVPDWWYLCZDJKD-ZCFIWIBFSA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO OCC[C@H]1COCC[NH2+]1 44563636 351540240 /nfs/dbraw/zinc/54/02/40/351540240.db2.gz TVPDWWYLCZDJKD-LURJTMIESA-N 1 0 131.175 -0.643 50 0 in-vitro ABAARO C[NH2+]CCS(=O)(=O)NCC1CC1 49629857 351546800 /nfs/dbraw/zinc/54/68/00/351546800.db2.gz UNZWMQSBPUVVMC-UHFFFAOYSA-N 1 0 192.284 -0.465 50 0 in-vitro ABAARO CC(C)N1CC[C@H]([NH3+])C1=O 49647159 351548785 /nfs/dbraw/zinc/54/87/85/351548785.db2.gz USJARTFHYOVZDH-LURJTMIESA-N 1 0 142.202 -0.046 50 0 in-vitro ABAARO CC(C)N1CC[C@@H]([NH3+])C1=O 49647160 351549190 /nfs/dbraw/zinc/54/91/90/351549190.db2.gz USJARTFHYOVZDH-ZCFIWIBFSA-N 1 0 142.202 -0.046 50 0 in-vitro ABAARO CC(C)(O)CN1CC[C@H]([NH3+])C1 50243960 351553332 /nfs/dbraw/zinc/55/33/32/351553332.db2.gz VDMURYIBJNVHLD-ZETCQYMHSA-N 1 0 158.245 -0.210 50 0 ABAARO CC(C)(O)CN1CC[C@@H]([NH3+])C1 50243961 351553380 /nfs/dbraw/zinc/55/33/80/351553380.db2.gz VDMURYIBJNVHLD-SSDOTTSWSA-N 1 0 158.245 -0.210 50 0 ABAARO c1nc(CN2CC[NH2+]CC2)n[nH]1 51658946 351557595 /nfs/dbraw/zinc/55/75/95/351557595.db2.gz SZIIDHOJJHWLHH-UHFFFAOYSA-N 1 0 167.216 -0.790 50 0 ABAARO c1ncn([C@H]2CC[NH2+]C2)n1 51783669 351559265 /nfs/dbraw/zinc/55/92/65/351559265.db2.gz ZTTBKRUMCUODGW-LURJTMIESA-N 1 0 138.174 -0.188 50 0 in-vitro ABAARO c1ncn([C@@H]2CC[NH2+]C2)n1 51783668 351559453 /nfs/dbraw/zinc/55/94/53/351559453.db2.gz ZTTBKRUMCUODGW-ZCFIWIBFSA-N 1 0 138.174 -0.188 50 0 in-vitro ABAARO CCS(=O)(=O)CCOCC[NH3+] 51864533 351560316 /nfs/dbraw/zinc/56/03/16/351560316.db2.gz SHMVINUFRONXLX-UHFFFAOYSA-N 1 0 181.257 -0.604 50 0 ABAARO C[C@@H]1CCC[NH2+][C@@H]1C(N)=O 51792146 351560508 /nfs/dbraw/zinc/56/05/08/351560508.db2.gz DNJSHYRCBKWWLK-RITPCOANSA-N 1 0 142.202 -0.140 50 0 ABAARO O=c1[nH]cnc2c1CC[NH2+]CC2 51971747 351562379 /nfs/dbraw/zinc/56/23/79/351562379.db2.gz IQNFPZIIHKFPMG-UHFFFAOYSA-N 1 0 165.196 -0.542 50 0 ABAARO C[C@@H]1C[C@@H]1N1C[C@H]([NH3+])CC1=O 52297863 351567516 /nfs/dbraw/zinc/56/75/16/351567516.db2.gz OHDQVLZIGDAWBM-QYNIQEEDSA-N 1 0 154.213 -0.046 50 0 in-vitro ABAARO C[C@@H]1C[C@H]1N1C[C@H]([NH3+])CC1=O 52297868 351568033 /nfs/dbraw/zinc/56/80/33/351568033.db2.gz OHDQVLZIGDAWBM-FSDSQADBSA-N 1 0 154.213 -0.046 50 0 in-vitro ABAARO c1ncn(C2C[NH2+]C2)n1 54931652 351576222 /nfs/dbraw/zinc/57/62/22/351576222.db2.gz VBGWAUZHDAWVJI-UHFFFAOYSA-N 1 0 124.147 -0.578 50 0 in-vitro ABAARO C[C@@H]([C@@H](C)[NH3+])S(C)(=O)=O 54930157 351576373 /nfs/dbraw/zinc/57/63/73/351576373.db2.gz JWUIFZAEERKLCA-UHNVWZDZSA-N 1 0 151.231 -0.233 50 0 in-vitro ABAARO OC[C@H]1C=CC[NH2+]1 54956881 351576455 /nfs/dbraw/zinc/57/64/55/351576455.db2.gz KCJCTHAQPCGMBB-RXMQYKEDSA-N 1 0 99.133 -0.493 50 0 in-vitro ABAARO OC[C@@H]1C=CC[NH2+]1 54956883 351576626 /nfs/dbraw/zinc/57/66/26/351576626.db2.gz KCJCTHAQPCGMBB-YFKPBYRVSA-N 1 0 99.133 -0.493 50 0 in-vitro ABAARO C[C@@H]1CC[NH2+][C@H]1CO 57348521 351578181 /nfs/dbraw/zinc/57/81/81/351578181.db2.gz STWLHKFAJXALLT-RITPCOANSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO C[C@@H]1C[NH2+][C@H](CO)C1 57348538 351578201 /nfs/dbraw/zinc/57/82/01/351578201.db2.gz RJMNAMGXLRMTME-WDSKDSINSA-N 1 0 115.176 -0.023 50 0 ABAARO C[C@@H]1CC[NH2+][C@@H]1CO 57348516 351578389 /nfs/dbraw/zinc/57/83/89/351578389.db2.gz STWLHKFAJXALLT-PHDIDXHHSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO CC(C)([NH3+])CS(C)(=O)=O 58035908 351579648 /nfs/dbraw/zinc/57/96/48/351579648.db2.gz OVNBCUGVWGAILZ-UHFFFAOYSA-N 1 0 151.231 -0.232 50 0 in-vitro ABAARO C[C@@H]1C[NH2+]CC[S@]1=O 59197348 351581137 /nfs/dbraw/zinc/58/11/37/351581137.db2.gz SYXJWCCFFUMDRG-XRGYYRRGSA-N 1 0 133.216 -0.273 50 0 in-vitro ABAARO C[C@@H]1C[NH2+]CC[S@@]1=O 59197346 351581157 /nfs/dbraw/zinc/58/11/57/351581157.db2.gz SYXJWCCFFUMDRG-SVGQVSJJSA-N 1 0 133.216 -0.273 50 0 in-vitro ABAARO CN[N+](C)=O 60286308 351582257 /nfs/dbraw/zinc/58/22/57/351582257.db2.gz BYXVBRRSMFHWBC-UHFFFAOYSA-N 1 0 75.091 -0.471 50 0 in-vitro ABAARO c1ncn(C[C@@H]2C[NH2+]CCO2)n1 60190910 351582343 /nfs/dbraw/zinc/58/23/43/351582343.db2.gz DRHRFGKZKCJWFU-ZETCQYMHSA-N 1 0 168.200 -0.734 50 0 in-vitro ABAARO c1ncn(C[C@H]2C[NH2+]CCO2)n1 60190912 351582498 /nfs/dbraw/zinc/58/24/98/351582498.db2.gz DRHRFGKZKCJWFU-SSDOTTSWSA-N 1 0 168.200 -0.734 50 0 in-vitro ABAARO NC(=S)C[N@@H+]1CC[C@H](O)C1 61710454 351583574 /nfs/dbraw/zinc/58/35/74/351583574.db2.gz IDMWVAWUPOEMBF-YFKPBYRVSA-N 1 0 160.242 -0.661 50 0 ABAARO CC[C@@H](C(N)=O)N1CCC([NH3+])CC1 61675460 351583961 /nfs/dbraw/zinc/58/39/61/351583961.db2.gz QUEVRJSAXBBELM-QMMMGPOBSA-N 1 0 185.271 -0.327 50 0 ABAARO NC(=S)C[N@@H+]1CC[C@@H](O)C1 61710453 351584069 /nfs/dbraw/zinc/58/40/69/351584069.db2.gz IDMWVAWUPOEMBF-RXMQYKEDSA-N 1 0 160.242 -0.661 50 0 ABAARO c1nnc([C@H]2CC[NH2+]C2)[nH]1 62132763 351586037 /nfs/dbraw/zinc/58/60/37/351586037.db2.gz QYJWNAPCFRKSAD-YFKPBYRVSA-N 1 0 138.174 -0.118 50 0 ABAARO c1cnn(C[C@@H]2C[NH2+]CCO2)c1 62150954 351586142 /nfs/dbraw/zinc/58/61/42/351586142.db2.gz LWBBFLJNOWLMTE-QMMMGPOBSA-N 1 0 167.212 -0.129 50 0 in-vitro ABAARO c1cnn(C[C@H]2C[NH2+]CCO2)c1 62150955 351586240 /nfs/dbraw/zinc/58/62/40/351586240.db2.gz LWBBFLJNOWLMTE-MRVPVSSYSA-N 1 0 167.212 -0.129 50 0 in-vitro ABAARO c1nnc([C@@H]2CC[NH2+]C2)[nH]1 62132762 351586410 /nfs/dbraw/zinc/58/64/10/351586410.db2.gz QYJWNAPCFRKSAD-RXMQYKEDSA-N 1 0 138.174 -0.118 50 0 ABAARO OC[C@H]1C[N@@H+]2CCC[C@@H]2CN1 62566303 351587883 /nfs/dbraw/zinc/58/78/83/351587883.db2.gz WSHDBTQQKKWIIQ-HTQZYQBOSA-N 1 0 156.229 -0.585 50 0 ABAARO C[C@@H]1CN(S(C)(=O)=O)[C@H](C)C[NH2+]1 62567668 351588784 /nfs/dbraw/zinc/58/87/84/351588784.db2.gz ISNJCFUNSWHJPU-RNFRBKRXSA-N 1 0 192.284 -0.372 50 0 ABAARO c1n[nH]cc1CN1CC[NH2+]CC1 62777497 351589846 /nfs/dbraw/zinc/58/98/46/351589846.db2.gz GMJIXKRXTNKIIO-UHFFFAOYSA-N 1 0 166.228 -0.185 50 0 ABAARO C[C@@]1(C(N)=O)CCC[NH2+]C1 62852736 351589635 /nfs/dbraw/zinc/58/96/35/351589635.db2.gz LXKJHOANUGGQMU-SSDOTTSWSA-N 1 0 142.202 -0.139 50 0 ABAARO OCC(CO)[NH+]1CCCCC1 96373388 351680593 /nfs/dbraw/zinc/68/05/93/351680593.db2.gz VMNUROHFHDPJGJ-UHFFFAOYSA-N 1 0 159.229 -0.175 50 0 ABAARO OC1CN(C2CC[NH2+]CC2)C1 64034350 351591682 /nfs/dbraw/zinc/59/16/82/351591682.db2.gz MHCWBHMMWDDZFI-UHFFFAOYSA-N 1 0 156.229 -0.585 50 0 ABAARO O[C@@H]1C[NH2+]C[C@H]1N1CCCC1 65356811 351591699 /nfs/dbraw/zinc/59/16/99/351591699.db2.gz XNAZVRGJPIDDOQ-HTQZYQBOSA-N 1 0 156.229 -0.585 50 0 ABAARO O[C@H]1C[NH2+]C[C@H]1N1CCCC1 65356810 351591744 /nfs/dbraw/zinc/59/17/44/351591744.db2.gz XNAZVRGJPIDDOQ-SFYZADRCSA-N 1 0 156.229 -0.585 50 0 ABAARO C[C@@H]1C[S@](=O)CC[NH2+]1 68576679 351593890 /nfs/dbraw/zinc/59/38/90/351593890.db2.gz MPRSVGXQKWSDMM-XRGYYRRGSA-N 1 0 133.216 -0.273 50 0 in-vitro ABAARO C[C@@]1(C2CC[NH2+]CC2)NC(=O)NC1=O 67817640 351593941 /nfs/dbraw/zinc/59/39/41/351593941.db2.gz PUMKMANHZZWGMY-VIFPVBQESA-N 1 0 197.238 -0.416 50 0 in-vitro ABAARO OC[C@]1(O)CCC[NH2+]CC1 67425242 351594050 /nfs/dbraw/zinc/59/40/50/351594050.db2.gz MKPXURNJQSOPIP-ZETCQYMHSA-N 1 0 145.202 -0.517 50 0 in-vitro ABAARO OC[C@@]1(O)CCC[NH2+]C1 67425207 351594100 /nfs/dbraw/zinc/59/41/00/351594100.db2.gz RNGTVNNILWIEBH-ZCFIWIBFSA-N 1 0 131.175 -0.907 50 0 in-vitro ABAARO OC[C@@]1(O)CCC[NH2+]CC1 67425240 351594117 /nfs/dbraw/zinc/59/41/17/351594117.db2.gz MKPXURNJQSOPIP-SSDOTTSWSA-N 1 0 145.202 -0.517 50 0 in-vitro ABAARO OC[C@]1(O)CCC[NH2+]C1 67425209 351594320 /nfs/dbraw/zinc/59/43/20/351594320.db2.gz RNGTVNNILWIEBH-LURJTMIESA-N 1 0 131.175 -0.907 50 0 in-vitro ABAARO CC(C)(O)C(=O)NC1CC[NH2+]CC1 67800583 351594416 /nfs/dbraw/zinc/59/44/16/351594416.db2.gz FPNYHTKWIDIGMR-UHFFFAOYSA-N 1 0 186.255 -0.375 50 0 ABAARO O[C@H]1C[C@@H]2C[NH2+]C[C@@H]2C[C@@H]1O 67425247 351594690 /nfs/dbraw/zinc/59/46/90/351594690.db2.gz DRMYYXZTYHVCSQ-YWIQKCBGSA-N 1 0 157.213 -0.662 50 0 ABAARO C[C@@H]1CC[NH2+]C[C@H]1[NH3+] 68577496 351595691 /nfs/dbraw/zinc/59/56/91/351595691.db2.gz WAVKYGIWXZBFIE-PHDIDXHHSA-N 1 0 114.192 -0.057 50 0 in-vitro ABAARO C[C@@H]1CC[NH2+]C[C@@H]1[NH3+] 68577493 351595739 /nfs/dbraw/zinc/59/57/39/351595739.db2.gz WAVKYGIWXZBFIE-RITPCOANSA-N 1 0 114.192 -0.057 50 0 ABAARO CC(C)([NH3+])c1c[nH]nn1 69680273 351598831 /nfs/dbraw/zinc/59/88/31/351598831.db2.gz LWZQTTFPSLUYQX-UHFFFAOYSA-N 1 0 126.163 -0.002 50 0 ABAARO C[C@H]1CN(CCO)C[C@H](C)[NH2+]1 70543218 351603479 /nfs/dbraw/zinc/60/34/79/351603479.db2.gz IFDQXBVXNPTBNP-YUMQZZPRSA-N 1 0 158.245 -0.339 50 0 ABAARO [NH3+]Cc1cn([C@@H]2CCOC2)nn1 70533328 351603538 /nfs/dbraw/zinc/60/35/38/351603538.db2.gz GWXAEVMGAKGDCZ-SSDOTTSWSA-N 1 0 168.200 -0.302 50 0 ABAARO CN[C@]1(C[NH3+])CCOC1 70970915 351608136 /nfs/dbraw/zinc/60/81/36/351608136.db2.gz UKZHVWVUMUJZBG-LURJTMIESA-N 1 0 130.191 -0.676 50 0 ABAARO CN[C@@]1(C[NH3+])CCOC1 70970917 351608153 /nfs/dbraw/zinc/60/81/53/351608153.db2.gz UKZHVWVUMUJZBG-ZCFIWIBFSA-N 1 0 130.191 -0.676 50 0 ABAARO CC(C)([NH3+])c1nccc(=O)[nH]1 71024820 351609966 /nfs/dbraw/zinc/60/99/66/351609966.db2.gz KINCCXXALNMICL-UHFFFAOYSA-N 1 0 153.185 -0.036 50 0 ABAARO C[C@@](O)(C[NH3+])CN1CCOCC1 71372450 351610481 /nfs/dbraw/zinc/61/04/81/351610481.db2.gz ROTRGLQATVPTTG-MRVPVSSYSA-N 1 0 174.244 -0.972 50 0 in-vitro ABAARO O[C@H]1C[C@@H]2C[NH2+]C[C@@H]2C[C@H]1O 71372395 351610970 /nfs/dbraw/zinc/61/09/70/351610970.db2.gz DRMYYXZTYHVCSQ-SOSBWXJGSA-N 1 0 157.213 -0.662 50 0 ABAARO OCCCC1C[NH2+]C1 71863984 351613744 /nfs/dbraw/zinc/61/37/44/351613744.db2.gz BFNCRQNQIOVYBQ-UHFFFAOYSA-N 1 0 115.176 -0.022 50 0 ABAARO C[C@@H]1C[C@@H]([NH3+])C(=O)N1c1cnn(C)c1 71790745 351613756 /nfs/dbraw/zinc/61/37/56/351613756.db2.gz LPSKUALHJMUVSH-HTRCEHHLSA-N 1 0 194.238 -0.127 50 0 in-vitro ABAARO O[C@@]12C[NH2+]C[C@@H]1C2 71790434 351613769 /nfs/dbraw/zinc/61/37/69/351613769.db2.gz KREAKZAXWQHUJK-WHFBIAKZSA-N 1 0 99.133 -0.659 50 0 ABAARO CC(C)([NH3+])c1nc(N)cc(=O)[nH]1 71859346 351614201 /nfs/dbraw/zinc/61/42/01/351614201.db2.gz VIYLLRDCAFGNGN-UHFFFAOYSA-N 1 0 168.200 -0.454 50 0 ABAARO OC[C@H]1C[C@@H](F)C[NH2+]1 72208626 351616036 /nfs/dbraw/zinc/61/60/36/351616036.db2.gz GDLHZOVMBZPGEL-RFZPGFLSSA-N 1 0 119.139 -0.321 50 0 ABAARO OC[C@H]1C[C@H](F)C[NH2+]1 72208625 351616074 /nfs/dbraw/zinc/61/60/74/351616074.db2.gz GDLHZOVMBZPGEL-CRCLSJGQSA-N 1 0 119.139 -0.321 50 0 ABAARO OCC[C@H]1C[N@@H+]2CCC[C@H]2CN1 72233244 351617476 /nfs/dbraw/zinc/61/74/76/351617476.db2.gz WYEFXTZQHPPDTL-IUCAKERBSA-N 1 0 170.256 -0.195 50 0 ABAARO C[C@@H]1CC[NH2+]C[C@@H]1O 72231402 351617491 /nfs/dbraw/zinc/61/74/91/351617491.db2.gz HJZMLEOVXMKSOU-RITPCOANSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO OCC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1 72233241 351617748 /nfs/dbraw/zinc/61/77/48/351617748.db2.gz WYEFXTZQHPPDTL-RKDXNWHRSA-N 1 0 170.256 -0.195 50 0 ABAARO O[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2C[C@H]1O 72233221 351617767 /nfs/dbraw/zinc/61/77/67/351617767.db2.gz DRMYYXZTYHVCSQ-ULAWRXDQSA-N 1 0 157.213 -0.662 50 0 ABAARO OCC[C@@H]1C[N@@H+]2CCC[C@H]2CN1 72233242 351617869 /nfs/dbraw/zinc/61/78/69/351617869.db2.gz WYEFXTZQHPPDTL-BDAKNGLRSA-N 1 0 170.256 -0.195 50 0 ABAARO C[C@@H]1CC[NH2+]C[C@H]1O 72231404 351617949 /nfs/dbraw/zinc/61/79/49/351617949.db2.gz HJZMLEOVXMKSOU-PHDIDXHHSA-N 1 0 115.176 -0.023 50 0 in-vitro ABAARO OCC[C@H]1C[N@@H+]2CCC[C@@H]2CN1 72233243 351617993 /nfs/dbraw/zinc/61/79/93/351617993.db2.gz WYEFXTZQHPPDTL-DTWKUNHWSA-N 1 0 170.256 -0.195 50 0 ABAARO O[C@@H]1CC[C@H]2C[NH2+]C[C@H]12 72266155 351618500 /nfs/dbraw/zinc/61/85/00/351618500.db2.gz ZOBDURRZNGBULZ-LYFYHCNISA-N 1 0 127.187 -0.023 50 0 in-vitro ABAARO O[C@@H]1CC[C@H]2C[NH2+]C[C@@H]12 72266157 351618839 /nfs/dbraw/zinc/61/88/39/351618839.db2.gz ZOBDURRZNGBULZ-RRKCRQDMSA-N 1 0 127.187 -0.023 50 0 in-vitro ABAARO O[C@]1(CN2CCOCC2)CC[NH2+]C1 72344059 351619191 /nfs/dbraw/zinc/61/91/91/351619191.db2.gz NNQNRPPUOSTLSY-SECBINFHSA-N 1 0 186.255 -0.957 50 0 ABAARO O[C@@]1(CN2CCOCC2)CC[NH2+]C1 72344058 351620101 /nfs/dbraw/zinc/62/01/01/351620101.db2.gz NNQNRPPUOSTLSY-VIFPVBQESA-N 1 0 186.255 -0.957 50 0 ABAARO [NH3+][C@@H](CO)[C@H](O)c1cccnc1 74334381 351620239 /nfs/dbraw/zinc/62/02/39/351620239.db2.gz NGWWVIHRYPBLCN-JGVFFNPUSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@@H](CO)[C@@H](O)c1cccnc1 74334376 351620311 /nfs/dbraw/zinc/62/03/11/351620311.db2.gz NGWWVIHRYPBLCN-YUMQZZPRSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@H](CO)[C@H](O)c1cccnc1 74334374 351621173 /nfs/dbraw/zinc/62/11/73/351621173.db2.gz NGWWVIHRYPBLCN-HTQZYQBOSA-N 1 0 168.196 -0.565 50 0 ABAARO [NH3+][C@H](CO)[C@@H](O)c1cccnc1 74334371 351621311 /nfs/dbraw/zinc/62/13/11/351621311.db2.gz NGWWVIHRYPBLCN-SFYZADRCSA-N 1 0 168.196 -0.565 50 0 ABAARO C[C@@H]1C[NH2+]C[C@@H]1N1CCOCC1 74942765 351624188 /nfs/dbraw/zinc/62/41/88/351624188.db2.gz 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142.202 -0.975 50 0 in-vitro ABAARO O[C@@H]1CCN(C2C[NH2+]C2)C1 78675885 351628751 /nfs/dbraw/zinc/62/87/51/351628751.db2.gz WPHKSKAWLZGADW-SSDOTTSWSA-N 1 0 142.202 -0.975 50 0 in-vitro ABAARO C[C@@H]1[NH2+]CCCNC1=O 78737820 351628829 /nfs/dbraw/zinc/62/88/29/351628829.db2.gz PPFMWEFKLWLFKX-YFKPBYRVSA-N 1 0 128.175 -0.516 50 0 in-vitro ABAARO OCC[NH+]1CCC1 79064795 351629619 /nfs/dbraw/zinc/62/96/19/351629619.db2.gz ZVZDSUOAJCQVDF-UHFFFAOYSA-N 1 0 101.149 -0.316 50 0 in-vitro ABAARO C[C@@H](O)[C@H]1C[NH2+]CCO1 80264959 351631230 /nfs/dbraw/zinc/63/12/30/351631230.db2.gz ABZOPRBMPGVISK-PHDIDXHHSA-N 1 0 131.175 -0.644 50 0 ABAARO C[C@@H](O)[C@@H]1C[NH2+]CCO1 80264956 351631382 /nfs/dbraw/zinc/63/13/82/351631382.db2.gz ABZOPRBMPGVISK-RITPCOANSA-N 1 0 131.175 -0.644 50 0 ABAARO C[C@H](O)[C@H]1C[NH2+]CCO1 80264958 351631512 /nfs/dbraw/zinc/63/15/12/351631512.db2.gz ABZOPRBMPGVISK-NTSWFWBYSA-N 1 0 131.175 -0.644 50 0 ABAARO O=S(=O)(NC1CC1)[C@@H]1CC[NH2+]C1 82164502 351634064 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C[C@@H]1[NH2+]CC[C@@H]1O 82411879 351637973 /nfs/dbraw/zinc/63/79/73/351637973.db2.gz PNHQGHVFLXERHR-WHFBIAKZSA-N 1 0 101.149 -0.271 50 0 ABAARO O=C1NC(=O)C2(C[C@@H]3CC[C@H](C2)[NH2+]3)N1 82462212 351638174 /nfs/dbraw/zinc/63/81/74/351638174.db2.gz PFEUTYLQNNOLNZ-SFJPZXRQSA-N 1 0 195.222 -0.521 50 0 in-vitro ABAARO CC[C@@H]([NH3+])CNS(C)(=O)=O 82579185 351638961 /nfs/dbraw/zinc/63/89/61/351638961.db2.gz QCMJJNRVKGSGPW-RXMQYKEDSA-N 1 0 166.246 -0.727 50 0 ABAARO O[C@@H]1C[NH2+]C[C@H]1N1CCCCC1 82524066 351639087 /nfs/dbraw/zinc/63/90/87/351639087.db2.gz PPWZAEGLDMHZFI-RKDXNWHRSA-N 1 0 170.256 -0.195 50 0 ABAARO C[C@@H]1C[NH2+]C[C@H]1C(N)=O 82558901 351639250 /nfs/dbraw/zinc/63/92/50/351639250.db2.gz VIRYDJHNPSFCRR-RFZPGFLSSA-N 1 0 128.175 -0.673 50 0 ABAARO C[C@@H]1C[NH2+]C[C@H]1C(=O)N1CCOCC1 82558646 351639333 /nfs/dbraw/zinc/63/93/33/351639333.db2.gz XKJNFGXYEDMIEM-RKDXNWHRSA-N 1 0 198.266 -0.299 50 0 ABAARO O[C@H]1C[NH2+]C[C@H]1N1CCCCC1 82524065 351639344 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105.112 -0.711 50 0 in-vitro ABAARO O[C@H]1C[NH2+]C[C@H]1F 84239369 351648797 /nfs/dbraw/zinc/64/87/97/351648797.db2.gz RCBGOJFTPHCJDB-DMTCNVIQSA-N 1 0 105.112 -0.711 50 0 ABAARO CN(C)[C@H]1C[NH2+]CC[C@@H]1O 84249614 351649683 /nfs/dbraw/zinc/64/96/83/351649683.db2.gz CWEOZAYREUYGGP-BQBZGAKWSA-N 1 0 144.218 -0.729 50 0 ABAARO C[C@@H]1C[NH2+]CCN1 84317009 351649713 /nfs/dbraw/zinc/64/97/13/351649713.db2.gz JOMNTHCQHJPVAZ-RXMQYKEDSA-N 1 0 100.165 -0.432 50 0 in-vitro ABAARO C[C@@]1(C[NH3+])CCC(=O)N1 84249746 351649749 /nfs/dbraw/zinc/64/97/49/351649749.db2.gz YEMHTMAJVSSDKA-LURJTMIESA-N 1 0 128.175 -0.386 50 0 ABAARO c1ncn2c1C[NH2+]CC2 84317007 351649877 /nfs/dbraw/zinc/64/98/77/351649877.db2.gz WROMFHICINADER-UHFFFAOYSA-N 1 0 123.159 -0.014 50 0 in-vitro ABAARO COC(=O)C1(C[NH3+])CC(O)C1 84985585 351651719 /nfs/dbraw/zinc/65/17/19/351651719.db2.gz BWLLLFLCNYKKKB-UHFFFAOYSA-N 1 0 159.185 -0.741 50 0 ABAARO C[C@@H]1C[NH2+]CC[S@](=O)C1 85339741 351652435 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C[C@@H]1C[C@@H](CO)C[NH2+]1 88187402 351661850 /nfs/dbraw/zinc/66/18/50/351661850.db2.gz SHTKAZQCRDTBLT-PHDIDXHHSA-N 1 0 115.176 -0.023 50 0 ABAARO O[C@@H]1C[NH2+]CC12CC2 88189626 351662032 /nfs/dbraw/zinc/66/20/32/351662032.db2.gz BHIQRZLQBMERJY-RXMQYKEDSA-N 1 0 113.160 -0.269 50 0 in-vitro ABAARO C[C@@H]1CCNC(=O)[C@@H]1[NH3+] 88189524 351662239 /nfs/dbraw/zinc/66/22/39/351662239.db2.gz ZAQYUOIFZOBOKR-RFZPGFLSSA-N 1 0 128.175 -0.530 50 0 in-vitro ABAARO C[C@@H]1CCNC(=O)[C@H]1[NH3+] 88189526 351662347 /nfs/dbraw/zinc/66/23/47/351662347.db2.gz ZAQYUOIFZOBOKR-UHNVWZDZSA-N 1 0 128.175 -0.530 50 0 in-vitro ABAARO C[C@@H]1C[NH2+][C@H](C)CN1 89221476 351663893 /nfs/dbraw/zinc/66/38/93/351663893.db2.gz NSMWYRLQHIXVAP-PHDIDXHHSA-N 1 0 114.192 -0.044 50 0 in-vitro ABAARO OCCC1C[NH2+]C1 90225805 351664348 /nfs/dbraw/zinc/66/43/48/351664348.db2.gz KJMWIZGSBHAUKJ-UHFFFAOYSA-N 1 0 101.149 -0.412 50 0 in-vitro ABAARO c1cn(CCN2CC[NH2+]CC2)cn1 91684267 351666297 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104691046 351714915 /nfs/dbraw/zinc/71/49/15/351714915.db2.gz NHSZSLKNHBBRFZ-RXMQYKEDSA-N 1 0 99.133 -0.493 50 0 in-vitro ABAARO C[C@@H]1CC[C@H]([NH3+])C(=O)N1 104650379 351714935 /nfs/dbraw/zinc/71/49/35/351714935.db2.gz DBJYIUVEEKMLRK-UHNVWZDZSA-N 1 0 128.175 -0.388 50 0 in-vitro ABAARO O[C@H]1C[C@H]2COC[C@@H](C1)[NH2+]2 104717183 351715334 /nfs/dbraw/zinc/71/53/34/351715334.db2.gz IUHWZWAXYRQGIR-KVSKUHBBSA-N 1 0 143.186 -0.502 50 0 ABAARO OCC12CC(C[NH2+]1)C2 104705730 351715540 /nfs/dbraw/zinc/71/55/40/351715540.db2.gz TWQMJAQGXUVGOA-UHFFFAOYSA-N 1 0 113.160 -0.269 50 0 in-vitro ABAARO OC[C@H]1CCC[N@@H+](C[C@@H](O)CO)C1 105699560 351716325 /nfs/dbraw/zinc/71/63/25/351716325.db2.gz RYIZWLRFYZKABG-DTWKUNHWSA-N 1 0 189.255 -0.956 50 0 ABAARO OC1CN([C@H]2CC[NH2+]C2)C1 107115937 351717376 /nfs/dbraw/zinc/71/73/76/351717376.db2.gz NEAUQMPQBOVYSQ-LURJTMIESA-N 1 0 142.202 -0.975 50 0 ABAARO OC1CN([C@@H]2CC[NH2+]C2)C1 107115934 351717520 /nfs/dbraw/zinc/71/75/20/351717520.db2.gz 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118889231 351726606 /nfs/dbraw/zinc/72/66/06/351726606.db2.gz NBIDLIZADHZXAD-BQBZGAKWSA-N 1 0 166.184 -0.679 50 0 ABAARO OC[C@@]1(F)CC[NH2+]C1 118153847 351726879 /nfs/dbraw/zinc/72/68/79/351726879.db2.gz RWOGZQDBFUFMSJ-RXMQYKEDSA-N 1 0 119.139 -0.320 50 0 in-vitro ABAARO c1nnn2c1CO[C@@H]1C[NH2+]C[C@@H]12 118889227 351726968 /nfs/dbraw/zinc/72/69/68/351726968.db2.gz NBIDLIZADHZXAD-NKWVEPMBSA-N 1 0 166.184 -0.679 50 0 ABAARO CNC(=O)NC[C@@H]1CCC[NH2+]C1 125167072 351729303 /nfs/dbraw/zinc/72/93/03/351729303.db2.gz ALHLONHYYTZJDI-SSDOTTSWSA-N 1 0 171.244 -0.085 50 0 ABAARO CNC(=O)NCC1CC[NH2+]CC1 125166877 351729826 /nfs/dbraw/zinc/72/98/26/351729826.db2.gz FWUDIPGDIBVLGN-UHFFFAOYSA-N 1 0 171.244 -0.085 50 0 ABAARO CNC(=O)NC[C@H]1CCC[NH2+]1 125293544 351730217 /nfs/dbraw/zinc/73/02/17/351730217.db2.gz YRKJGBJXQSEVRL-ZCFIWIBFSA-N 1 0 157.217 -0.333 50 0 ABAARO CNC(=O)NC[C@H]1CCC[NH2+]C1 125167296 351730247 /nfs/dbraw/zinc/73/02/47/351730247.db2.gz ALHLONHYYTZJDI-ZETCQYMHSA-N 1 0 171.244 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/nfs/dbraw/zinc/77/55/32/351775532.db2.gz LARCJZTURNOIGG-RXMQYKEDSA-N 1 0 187.268 -0.512 50 0 ABAARO C[C@@]1(CO)C[NH2+]C[C@]1(C)CO 202487900 351782488 /nfs/dbraw/zinc/78/24/88/351782488.db2.gz XVEKHHGNDIQIJC-OCAPTIKFSA-N 1 0 159.229 -0.413 50 0 ABAARO C[C@@H]1C[C@H](C[NH3+])CC(=O)N1 258570134 351864470 /nfs/dbraw/zinc/86/44/70/351864470.db2.gz ROEYHJMEZOXRDA-RITPCOANSA-N 1 0 142.202 -0.140 50 0 ABAARO COC(=O)c1cc2n(n1)CC[NH2+]C2 238388544 351820945 /nfs/dbraw/zinc/82/09/45/351820945.db2.gz INGFEERWGRIURH-UHFFFAOYSA-N 1 0 181.195 -0.227 50 0 ABAARO O[C@@]1(Cn2ccnn2)CCC[NH2+]C1 238655282 351823210 /nfs/dbraw/zinc/82/32/10/351823210.db2.gz ZIWIZUNXJJKHPT-QMMMGPOBSA-N 1 0 182.227 -0.607 50 0 ABAARO O=c1cc([C@H]2CC[NH2+]C2)[nH]c(=O)[nH]1 238642101 351823297 /nfs/dbraw/zinc/82/32/97/351823297.db2.gz PWENXXBVISENCC-YFKPBYRVSA-N 1 0 181.195 -0.860 50 0 ABAARO O=c1cc([C@@H]2CC[NH2+]C2)[nH]c(=O)[nH]1 238641943 351823303 /nfs/dbraw/zinc/82/33/03/351823303.db2.gz PWENXXBVISENCC-RXMQYKEDSA-N 1 0 181.195 -0.860 50 0 ABAARO O[C@]1(Cn2ccnn2)CCC[NH2+]C1 238702400 351824300 /nfs/dbraw/zinc/82/43/00/351824300.db2.gz ZIWIZUNXJJKHPT-MRVPVSSYSA-N 1 0 182.227 -0.607 50 0 ABAARO C[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH3+] 238851178 351825245 /nfs/dbraw/zinc/82/52/45/351825245.db2.gz FRNHPJXWQSBQMR-RNFRBKRXSA-N 1 0 192.284 -0.385 50 0 in-vitro ABAARO CN1C[C@@H]2C[NH2+][C@H]2C1 242688505 351828749 /nfs/dbraw/zinc/82/87/49/351828749.db2.gz VQUMPQLXULUHIT-WDSKDSINSA-N 1 0 112.176 -0.480 50 0 ABAARO O[C@@]1(C(F)(F)F)C[NH2+]CCOC1 247960332 351830408 /nfs/dbraw/zinc/83/04/08/351830408.db2.gz DDSRPBDHZNBVDW-YFKPBYRVSA-N 1 0 185.145 -0.100 50 0 ABAARO O[C@]1(C(F)(F)F)C[NH2+]CCOC1 247960330 351830498 /nfs/dbraw/zinc/83/04/98/351830498.db2.gz DDSRPBDHZNBVDW-RXMQYKEDSA-N 1 0 185.145 -0.100 50 0 ABAARO C[C@H]1C[C@H](C[NH3+])CC(=O)N1 258570137 351864625 /nfs/dbraw/zinc/86/46/25/351864625.db2.gz ROEYHJMEZOXRDA-WDSKDSINSA-N 1 0 142.202 -0.140 50 0 ABAARO NC(=O)[C@@H](F)C1CC[NH2+]CC1 259620786 351877050 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CO[C@@H]1C[NH2+]C[C@H]1c1cn(C)nn1 307105551 351987201 /nfs/dbraw/zinc/98/72/01/351987201.db2.gz CAECZAWCSXYIQU-POYBYMJQSA-N 1 0 182.227 -0.483 50 0 ABAARO O[C@@H]1CSC2(C[NH2+]C2)C1 307150910 351990797 /nfs/dbraw/zinc/99/07/97/351990797.db2.gz BGDVTIHULDGTDS-YFKPBYRVSA-N 1 0 145.227 -0.174 50 0 ABAARO O[C@H]1CSC2(C[NH2+]C2)C1 307150909 351990837 /nfs/dbraw/zinc/99/08/37/351990837.db2.gz BGDVTIHULDGTDS-RXMQYKEDSA-N 1 0 145.227 -0.174 50 0 ABAARO O[C@@H]1C[C@@H]2C[NH2+]C[C@H]2C[C@H]1O 307160457 351991459 /nfs/dbraw/zinc/99/14/59/351991459.db2.gz DRMYYXZTYHVCSQ-WCTZXXKLSA-N 1 0 157.213 -0.662 50 0 ABAARO OC[C@@H]1C[C@H]2C[NH2+]C[C@H]2O1 307243196 351997654 /nfs/dbraw/zinc/99/76/54/351997654.db2.gz JZNOGSSWLBJOSW-LYFYHCNISA-N 1 0 143.186 -0.644 50 0 ABAARO Nc1nc([C@H]2CC[NH2+]C2)cc(=O)[nH]1 307381426 352008049 /nfs/dbraw/zinc/00/80/49/352008049.db2.gz ZJLFBFMXCHQCLT-YFKPBYRVSA-N 1 0 180.211 -0.159 50 0 ABAARO CNC(=O)[C@]1(COC)CCC[NH2+]1 307449723 352013984 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BHMQSZJCDBGOTB-UHFFFAOYSA-N 1 0 166.184 -0.273 50 0 ABAARO CN1CC[N@H+](C)CC(CO)C1 536953983 352191816 /nfs/dbraw/zinc/19/18/16/352191816.db2.gz IPQIMJXMQWJMFZ-UHFFFAOYSA-N 1 0 158.245 -0.528 50 0 ABAARO CNNc1ccc(C(N)=O)c[nH+]1 536954986 352192700 /nfs/dbraw/zinc/19/27/00/352192700.db2.gz SRSYNJLJHNVODE-UHFFFAOYSA-N 1 0 166.184 -0.273 50 0 ABAARO O=S1(=O)C[C@@H]2CC[C@H](C1)[NH2+]2 575440911 352205479 /nfs/dbraw/zinc/20/54/79/352205479.db2.gz XNUWJIVEALIHMO-OLQVQODUSA-N 1 0 161.226 -0.465 50 0 ABAARO [NH3+]C[C@H]1CCC2(COC2)O1 575455614 352226650 /nfs/dbraw/zinc/22/66/50/352226650.db2.gz OGAWTRZKWRHEKO-ZCFIWIBFSA-N 1 0 143.186 -0.107 50 0 ABAARO [NH3+]C[C@@H]1CCC2(COC2)O1 575455611 352226923 /nfs/dbraw/zinc/22/69/23/352226923.db2.gz OGAWTRZKWRHEKO-LURJTMIESA-N 1 0 143.186 -0.107 50 0 ABAARO COC[C@H](O)C1([NH3+])CC1 575458311 352236336 /nfs/dbraw/zinc/23/63/36/352236336.db2.gz QXCAPTNDLZPFSW-YFKPBYRVSA-N 1 0 131.175 -0.515 50 0 ABAARO COC[C@@H](O)C1([NH3+])CC1 575458310 352236340 /nfs/dbraw/zinc/23/63/40/352236340.db2.gz QXCAPTNDLZPFSW-RXMQYKEDSA-N 1 0 131.175 -0.515 50 0 ABAARO C[C@@H]1C[NH2+]CCN1C1COC1 642713650 352933777 /nfs/dbraw/zinc/93/37/77/352933777.db2.gz YKKMEAGMYJPFIK-SSDOTTSWSA-N 1 0 156.229 -0.321 50 0 ABAARO C[C@H]1C[NH2+]CCN1C1COC1 642713651 352933913 /nfs/dbraw/zinc/93/39/13/352933913.db2.gz YKKMEAGMYJPFIK-ZETCQYMHSA-N 1 0 156.229 -0.321 50 0 ABAARO CC1(C)N(O)c2ccccc2[N+]1=O 19320550 371625041 /nfs/dbraw/zinc/62/50/41/371625041.db2.gz XQYKDQBVUBUIOU-UHFFFAOYSA-N 1 0 178.191 -0.586 50 0 ABAARO C[NH2+]CC(=O)NC[C@H]1CCCO1 19429018 371626778 /nfs/dbraw/zinc/62/67/78/371626778.db2.gz NKKSEPVYXJGIGP-SSDOTTSWSA-N 1 0 172.228 -0.499 50 0 ABAARO C[NH2+]CC(=O)NC[C@@H]1CCCO1 19429016 371627062 /nfs/dbraw/zinc/62/70/62/371627062.db2.gz NKKSEPVYXJGIGP-ZETCQYMHSA-N 1 0 172.228 -0.499 50 0 ABAARO C[C@H]([NH3+])C(=O)N1CCC(O)CC1 19429779 371627224 /nfs/dbraw/zinc/62/72/24/371627224.db2.gz BMDWHNBDVSKPEF-LURJTMIESA-N 1 0 172.228 -0.683 50 0 ABAARO c1nnc(N2CC[NH2+]CC2)s1 59455944 371637122 /nfs/dbraw/zinc/63/71/22/371637122.db2.gz VGAQTZHPPPUQOM-UHFFFAOYSA-N 1 0 170.241 -0.052 50 0 ABAARO OC[C@@H]1C[NH2+]C[C@H](CO)C1 59270600 371637327 /nfs/dbraw/zinc/63/73/27/371637327.db2.gz DGUFQLOMKOWYKL-KNVOCYPGSA-N 1 0 145.202 -0.803 50 0 ABAARO CCS(=O)(=O)C[C@@H](C)[NH3+] 59732147 371638721 /nfs/dbraw/zinc/63/87/21/371638721.db2.gz LPPRTXBLLYOZFW-RXMQYKEDSA-N 1 0 151.231 -0.232 50 0 in-vitro ABAARO C[C@@H]1CC[NH+]=C(N)N1 59686927 371638943 /nfs/dbraw/zinc/63/89/43/371638943.db2.gz FXCZIQLITKAYEO-SCSAIBSYSA-N 1 0 113.164 -0.317 50 0 ABAARO c1cnnc(NC[C@H]2C[NH2+]CCO2)c1 75767022 371648442 /nfs/dbraw/zinc/64/84/42/371648442.db2.gz KHMVPKJFFVRRFV-MRVPVSSYSA-N 1 0 194.238 -0.123 50 0 in-vitro ABAARO c1cnnc(NC[C@@H]2C[NH2+]CCO2)c1 75767021 371648479 /nfs/dbraw/zinc/64/84/79/371648479.db2.gz KHMVPKJFFVRRFV-QMMMGPOBSA-N 1 0 194.238 -0.123 50 0 in-vitro ABAARO CC(C)([NH3+])c1noc(C(N)=O)n1 75767578 371648807 /nfs/dbraw/zinc/64/88/07/371648807.db2.gz YYMPVUCUGGRPRH-UHFFFAOYSA-N 1 0 170.172 -0.638 50 0 in-vitro ABAARO OCC[C@]1(CO)CC[NH2+]C1 75537586 371648858 /nfs/dbraw/zinc/64/88/58/371648858.db2.gz ZPGGPQKQXYQAEO-SSDOTTSWSA-N 1 0 145.202 -0.659 50 0 ABAARO OCC[C@@]1(CO)CC[NH2+]C1 75537589 371649145 /nfs/dbraw/zinc/64/91/45/371649145.db2.gz ZPGGPQKQXYQAEO-ZETCQYMHSA-N 1 0 145.202 -0.659 50 0 ABAARO OC[C@@H]1CC[NH2+]C[C@@H]1F 98091344 371657081 /nfs/dbraw/zinc/65/70/81/371657081.db2.gz UGVSTHXRRQMAJG-WDSKDSINSA-N 1 0 133.166 -0.074 50 0 in-vitro ABAARO OC[C@@H]1C[NH2+]C[C@@H](CO)C1 148213070 371665600 /nfs/dbraw/zinc/66/56/00/371665600.db2.gz DGUFQLOMKOWYKL-BQBZGAKWSA-N 1 0 145.202 -0.803 50 0 ABAARO COC(=O)C12C3C4C1C1C2C3C41C[NH3+] 200367391 371701107 /nfs/dbraw/zinc/70/11/07/371701107.db2.gz FSXFBANXWDQTKR-UHFFFAOYSA-N 1 0 191.230 -0.144 50 0 ABAARO [NH3+]CCS(=O)(=O)C1CC1 200898981 371702609 /nfs/dbraw/zinc/70/26/09/371702609.db2.gz WGECBUPYZQXSNV-UHFFFAOYSA-N 1 0 149.215 -0.478 50 0 ABAARO O[C@H]1C[C@H]2C[NH2+]C[C@H]2C[C@H]1O 211108137 371707200 /nfs/dbraw/zinc/70/72/00/371707200.db2.gz DRMYYXZTYHVCSQ-KVFPUHGPSA-N 1 0 157.213 -0.662 50 0 ABAARO CN1CC[C@@H]2OCC[NH2+][C@H]2C1 250662148 371735345 /nfs/dbraw/zinc/73/53/45/371735345.db2.gz YYCQWPUGLXCXGU-YUMQZZPRSA-N 1 0 156.229 -0.321 50 0 in-vitro ABAARO CN1CC[C@H]2OCC[NH2+][C@H]2C1 250662146 371735385 /nfs/dbraw/zinc/73/53/85/371735385.db2.gz YYCQWPUGLXCXGU-JGVFFNPUSA-N 1 0 156.229 -0.321 50 0 in-vitro ABAARO COC(=O)c1cnc(C2C[NH2+]C2)nc1 498041285 371816611 /nfs/dbraw/zinc/81/66/11/371816611.db2.gz QPCWSZKOOXJZEV-UHFFFAOYSA-N 1 0 193.206 -0.050 50 0 ABAARO N=C(C[n+]1ccccc1)NO 1833232 375285790 /nfs/dbraw/zinc/28/57/90/375285790.db2.gz OXRPPZNQYVMDEZ-UHFFFAOYSA-N 1 0 152.177 -0.070 50 0 ABAARO C[C@H](CO)CC[NH3+] 2506653 375286564 /nfs/dbraw/zinc/28/65/64/375286564.db2.gz DUAXLVGFFDFSAG-YFKPBYRVSA-N 1 0 103.165 -0.036 50 0 in-vitro ABAARO OCc1ncn2c1C[NH2+]CC2 20445357 375291092 /nfs/dbraw/zinc/29/10/92/375291092.db2.gz PIJDCLPSAJCRDV-UHFFFAOYSA-N 1 0 153.185 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521399461 375540491 /nfs/dbraw/zinc/54/04/91/375540491.db2.gz QDXAVRONVWFXQW-QJAFJHJLSA-N 1 0 168.240 -0.192 50 0 ABAARO C[C@]1(CO)C[C@@H](O)C[NH2+]1 521399306 375540761 /nfs/dbraw/zinc/54/07/61/375540761.db2.gz DGVZHQWAYUDJNR-PHDIDXHHSA-N 1 0 131.175 -0.908 50 0 ABAARO C[C@@]1(CO)C[C@@H](O)C[NH2+]1 521399307 375540805 /nfs/dbraw/zinc/54/08/05/375540805.db2.gz DGVZHQWAYUDJNR-RITPCOANSA-N 1 0 131.175 -0.908 50 0 ABAARO C[C@]1(CO)C[C@H](O)C[NH2+]1 521399305 375540814 /nfs/dbraw/zinc/54/08/14/375540814.db2.gz DGVZHQWAYUDJNR-NTSWFWBYSA-N 1 0 131.175 -0.908 50 0 ABAARO CCNC(=O)[C@H](CC)N1CC[NH2+]CC1 585661683 375557992 /nfs/dbraw/zinc/55/79/92/375557992.db2.gz DRCXPGCQRKDMBE-VIFPVBQESA-N 1 0 199.298 -0.194 50 0 ABAARO C[C@@H](O)C(=[NH2+])NO 16082781 409314617 /nfs/dbraw/zinc/31/46/17/409314617.db2.gz TWQGERCRJDBWSY-UWTATZPHSA-N 1 0 104.109 -0.677 50 0 ABAARO CN1C[C@H]2CC[NH2+][C@H]2C1 101024427 409446145 /nfs/dbraw/zinc/44/61/45/409446145.db2.gz DLUDAUJQMXTXGQ-RQJHMYQMSA-N 1 0 126.203 -0.090 50 0 in-vitro ABAARO Cn1[nH]cc(C[NH3+])c1=N 101114749 409446831 /nfs/dbraw/zinc/44/68/31/409446831.db2.gz LDWLAYBOFZXKIJ-UHFFFAOYSA-N 1 0 126.163 -0.709 50 0 ABAARO CC(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 104694015 409455253 /nfs/dbraw/zinc/45/52/53/409455253.db2.gz MKYKYZQDRKWIAT-BQBZGAKWSA-N 1 0 140.186 -0.421 50 0 ABAARO O=C(N1CCCC1)[C@@]1(O)CCC[NH2+]C1 212182307 409511912 /nfs/dbraw/zinc/51/19/12/409511912.db2.gz SJBZAFKTYHYPJX-SNVBAGLBSA-N 1 0 198.266 -0.277 50 0 ABAARO O=C(N1CCCC1)[C@]1(O)CCC[NH2+]C1 212182248 409512029 /nfs/dbraw/zinc/51/20/29/409512029.db2.gz SJBZAFKTYHYPJX-JTQLQIEISA-N 1 0 198.266 -0.277 50 0 ABAARO Cn1ccnc(C[NH3+])c1=O 307357554 409638586 /nfs/dbraw/zinc/63/85/86/409638586.db2.gz CTQRTRLEFTWDHP-UHFFFAOYSA-N 1 0 139.158 -0.761 50 0 ABAARO CC(=O)N[C@]12C[NH2+]CC[C@@H]1CN(C)C2 307493048 409650989 /nfs/dbraw/zinc/65/09/89/409650989.db2.gz HZKWHMYYCGUVNX-ZJUUUORDSA-N 1 0 197.282 -0.584 50 0 ABAARO CC(=O)N[C@@]12C[NH2+]CC[C@H]1CN(C)C2 307493047 409651145 /nfs/dbraw/zinc/65/11/45/409651145.db2.gz HZKWHMYYCGUVNX-VHSXEESVSA-N 1 0 197.282 -0.584 50 0 ABAARO CC(=O)N[C@]12C[NH2+]CC[C@H]1CN(C)C2 307493045 409652268 /nfs/dbraw/zinc/65/22/68/409652268.db2.gz HZKWHMYYCGUVNX-UWVGGRQHSA-N 1 0 197.282 -0.584 50 0 ABAARO Clc1nccnc1NC1C[NH2+]C1 409426130 410046136 /nfs/dbraw/zinc/04/61/36/410046136.db2.gz DBWBVWRURTXVIH-UHFFFAOYSA-N 1 0 184.630 0.514 50 0 ABAARO C[C@@]1(CO)C=CC[NH2+]1 104699354 573200372 /nfs/dbraw/zinc/20/03/72/573200372.db2.gz MGUUUFPTXOMFOF-LURJTMIESA-N 1 0 113.160 -0.103 50 0 ABAARO C[C@]1(CO)C=CC[NH2+]1 104699350 573200797 /nfs/dbraw/zinc/20/07/97/573200797.db2.gz MGUUUFPTXOMFOF-ZCFIWIBFSA-N 1 0 113.160 -0.103 50 0 ABAARO CCNC(=O)OC1C[NH2+]C1 86230756 573325406 /nfs/dbraw/zinc/32/54/06/573325406.db2.gz LRWYTBLXDHLWQW-UHFFFAOYSA-N 1 0 144.174 -0.296 50 0 ABAARO [NH3+]C[C@]1(OCCO)CCSC1 236184562 573348072 /nfs/dbraw/zinc/34/80/72/573348072.db2.gz RFYKTSXQLVARTN-SSDOTTSWSA-N 1 0 177.269 -0.170 50 0 ABAARO [NH3+][C@H]1CON(CC(F)(F)F)C1=O 117768722 573370425 /nfs/dbraw/zinc/37/04/25/573370425.db2.gz NZUGGTIAEZIRAB-VKHMYHEASA-N 1 0 184.117 -0.350 50 0 ABAARO Nc1cc(CO)[nH+]c(CO)c1 117786673 573370594 /nfs/dbraw/zinc/37/05/94/573370594.db2.gz DCTUDWALVLSNML-UHFFFAOYSA-N 1 0 154.169 -0.352 50 0 ABAARO COC(=O)c1cnc(C[NH3+])cn1 107264365 573457671 /nfs/dbraw/zinc/45/76/71/573457671.db2.gz SLRNDSLLEXZLSR-UHFFFAOYSA-N 1 0 167.168 -0.278 50 0 ABAARO CS(=O)(=O)C[C@@H]1C[C@H](F)C[NH2+]1 257819034 573485700 /nfs/dbraw/zinc/48/57/00/573485700.db2.gz FEVVTALQYMYXIB-WDSKDSINSA-N 1 0 181.232 -0.269 50 0 ABAARO O=S1(=O)CC[C@H]2C[NH2+]C[C@H]2C1 257832974 573577293 /nfs/dbraw/zinc/57/72/93/573577293.db2.gz KGGKRJVWAUQRLW-BQBZGAKWSA-N 1 0 175.253 -0.360 50 0 ABAARO COC[C@]1(O)CC[NH2+]C1 78730603 573598328 /nfs/dbraw/zinc/59/83/28/573598328.db2.gz OEVFSNSVYOGISP-LURJTMIESA-N 1 0 131.175 -0.643 50 0 ABAARO O=C1N[C@@H]2C[NH2+]C[C@@H]2O1 96299028 573602118 /nfs/dbraw/zinc/60/21/18/573602118.db2.gz ZDAWWNOKQUSBMU-DMTCNVIQSA-N 1 0 128.131 -0.933 50 0 ABAARO C[C@@H]1C[NH2+]C[C@@H](C(N)=O)C1 83892188 573697628 /nfs/dbraw/zinc/69/76/28/573697628.db2.gz AQBITMVCMQRZBW-WDSKDSINSA-N 1 0 142.202 -0.283 50 0 ABAARO CNC(=O)[C@@H]1C[NH2+]C[C@@H](C)C1 83892151 573698186 /nfs/dbraw/zinc/69/81/86/573698186.db2.gz MWXOGRNRIXKYHJ-BQBZGAKWSA-N 1 0 156.229 -0.022 50 0 ABAARO Nc1noc([C@@H]2CC[C@@H](C[NH3+])O2)n1 87044508 573747928 /nfs/dbraw/zinc/74/79/28/573747928.db2.gz VYAAPQILHWEOSA-WHFBIAKZSA-N 1 0 184.199 -0.169 50 0 ABAARO [NH3+]C[C@@H]1CC[C@H](c2nc[nH]n2)O1 87044732 573751208 /nfs/dbraw/zinc/75/12/08/573751208.db2.gz FJSJWRCPRRPRTC-NTSWFWBYSA-N 1 0 168.200 -0.017 50 0 ABAARO CCOCc1n[nH]c(C[NH3+])n1 84065229 573756238 /nfs/dbraw/zinc/75/62/38/573756238.db2.gz LDKOPBPEGJVCSV-UHFFFAOYSA-N 1 0 156.189 -0.200 50 0 ABAARO [NH3+]CCCOC1COC1 108366070 573773982 /nfs/dbraw/zinc/77/39/82/573773982.db2.gz LQKMBSKMRNVNQE-UHFFFAOYSA-N 1 0 131.175 -0.249 50 0 ABAARO CN(C)c1nnnn1CCC[NH+](C)C 5207885 517901925 /nfs/dbraw/zinc/90/19/25/517901925.db2.gz ROIJHJGUWVKYPX-UHFFFAOYSA-N 1 0 198.274 -0.309 50 0 ABAARO O=c1cc2c(n[nH]1)CC[NH2+]C2 8700316 518203628 /nfs/dbraw/zinc/20/36/28/518203628.db2.gz IIIDPTXDTHOYRK-UHFFFAOYSA-N 1 0 151.169 -0.172 50 0 in-vitro ABAARO O=C1CN[C@H]([C@H]2CCC[NH2+]C2)CN1 669378972 538444961 /nfs/dbraw/zinc/44/49/61/538444961.db2.gz QVXSCKSOKXLINX-YUMQZZPRSA-N 1 0 183.255 -0.926 50 0 ABAARO CC(C)n1cc(C[NH3+])c(=O)[nH]c1=O 257871503 519947875 /nfs/dbraw/zinc/94/78/75/519947875.db2.gz IISNKJLQUOTNRW-UHFFFAOYSA-N 1 0 183.211 -0.012 50 0 ABAARO CCON(C)C(=O)C[NH3+] 306462590 520226480 /nfs/dbraw/zinc/22/64/80/520226480.db2.gz AFZAZYSSWVHYEL-UHFFFAOYSA-N 1 0 132.163 -0.645 50 0 ABAARO Cc1nnc([C@H]2C[C@@H](O)C[NH2+]2)o1 306870954 629681240 /nfs/dbraw/zinc/68/12/40/629681240.db2.gz ULQJTPGLKNZNIB-PHDIDXHHSA-N 1 0 169.184 -0.227 50 0 ABAARO COC[C@@H]([NH3+])CN1CCOCC1 88005145 629819540 /nfs/dbraw/zinc/81/95/40/629819540.db2.gz XPVHCXPPKPMUMJ-QMMMGPOBSA-N 1 0 174.244 -0.708 50 0 ABAARO COC[C@H]([NH3+])CN1CCOCC1 88005144 629820040 /nfs/dbraw/zinc/82/00/40/629820040.db2.gz XPVHCXPPKPMUMJ-MRVPVSSYSA-N 1 0 174.244 -0.708 50 0 ABAARO COC(=O)[C@@]1(O)CCC[C@@H]1[NH3+] 238399894 629893945 /nfs/dbraw/zinc/89/39/45/629893945.db2.gz CSVKYZFRFORDHB-CAHLUQPWSA-N 1 0 159.185 -0.598 50 0 ABAARO CCCNC(=O)NCC1([NH3+])COC1 707877361 629991686 /nfs/dbraw/zinc/99/16/86/629991686.db2.gz JLJJGTQRKDFVND-UHFFFAOYSA-N 1 0 187.243 -0.577 50 0 ABAARO CNC(=O)c1ccc(C[NH3+])cn1 82563789 521809022 /nfs/dbraw/zinc/80/90/22/521809022.db2.gz DILRSYOBQDTVPT-UHFFFAOYSA-N 1 0 165.196 -0.100 50 0 ABAARO COCCn1cc(C[NH3+])c(=O)[nH]c1=O 257931839 522085658 /nfs/dbraw/zinc/08/56/58/522085658.db2.gz PXBFNXNYWYVGHK-UHFFFAOYSA-N 1 0 199.210 -0.946 50 0 ABAARO C[NH2+][C@@H]1CCC(=O)N(C)C1 82756924 522374078 /nfs/dbraw/zinc/37/40/78/522374078.db2.gz TZLRGJWZHGMDJP-ZCFIWIBFSA-N 1 0 142.202 -0.173 50 0 ABAARO C[NH2+][C@H]1CCC(=O)N(C)C1 82756925 522487473 /nfs/dbraw/zinc/48/74/73/522487473.db2.gz TZLRGJWZHGMDJP-LURJTMIESA-N 1 0 142.202 -0.173 50 0 ABAARO COC[C@H]1C[C@@H](O)C[NH2+]1 138736118 522871411 /nfs/dbraw/zinc/87/14/11/522871411.db2.gz XUEHQBMFCHRSRL-PHDIDXHHSA-N 1 0 131.175 -0.644 50 0 ABAARO COC[C@]1(C(N)=O)CCC[NH2+]1 115128050 522891974 /nfs/dbraw/zinc/89/19/74/522891974.db2.gz UERJQLSCUANGFE-ZETCQYMHSA-N 1 0 158.201 -0.760 50 0 ABAARO COC[C@]1(CO)CC[NH2+]C1 157451684 522897175 /nfs/dbraw/zinc/89/71/75/522897175.db2.gz PHOYKIABUKOWQG-SSDOTTSWSA-N 1 0 145.202 -0.395 50 0 ABAARO CCn1cc(C[NH3+])c(=O)[nH]c1=O 257882833 523369031 /nfs/dbraw/zinc/36/90/31/523369031.db2.gz KAGYRNLBYANLME-UHFFFAOYSA-N 1 0 169.184 -0.573 50 0 ABAARO CO[C@@H](C[NH3+])[C@@H]1CCOC1 85100128 523504469 /nfs/dbraw/zinc/50/44/69/523504469.db2.gz GBAWXFFLKUEBQV-RQJHMYQMSA-N 1 0 145.202 -0.003 50 0 ABAARO CO[C@@H](C[NH3+])[C@H]1CCOC1 85100133 523504727 /nfs/dbraw/zinc/50/47/27/523504727.db2.gz GBAWXFFLKUEBQV-BQBZGAKWSA-N 1 0 145.202 -0.003 50 0 ABAARO COCCN(CCOC)C1C[NH2+]C1 54931465 523715367 /nfs/dbraw/zinc/71/53/67/523715367.db2.gz LLLTWGRWMAAMIR-UHFFFAOYSA-N 1 0 188.271 -0.447 50 0 ABAARO CO[C@@H]1CS(=O)(=O)[C@@H]2C[NH2+]C[C@H]12 307435540 523746171 /nfs/dbraw/zinc/74/61/71/523746171.db2.gz RXVNLYGQWXMLDZ-FSDSQADBSA-N 1 0 191.252 -0.982 50 0 ABAARO CO[C@@H]1CS(=O)(=O)[C@H]2C[NH2+]C[C@@H]12 307435570 523746376 /nfs/dbraw/zinc/74/63/76/523746376.db2.gz RXVNLYGQWXMLDZ-XVMARJQXSA-N 1 0 191.252 -0.982 50 0 ABAARO O=C1O[C@H]2C[NH2+]C[C@H]2O1 118396557 630021398 /nfs/dbraw/zinc/02/13/98/630021398.db2.gz ANAXZYNZYYOMMG-ZXZARUISSA-N 1 0 129.115 -0.506 50 0 ABAARO [NH3+][C@@H](C1CCCC1)C1(O)CNC1 958528626 630063113 /nfs/dbraw/zinc/06/31/13/630063113.db2.gz XGPXHVMFBVKWEJ-QMMMGPOBSA-N 1 0 170.256 -0.162 50 0 ABAARO Cc1nc([C@H](N)C2(O)C[NH2+]C2)cn1C 958528638 630063400 /nfs/dbraw/zinc/06/34/00/630063400.db2.gz XXLHKTSUKRRMRM-QMMMGPOBSA-N 1 0 196.254 -0.937 50 0 ABAARO [NH3+][C@H](C1CCCC1)C1(O)CNC1 958528625 630063744 /nfs/dbraw/zinc/06/37/44/630063744.db2.gz XGPXHVMFBVKWEJ-MRVPVSSYSA-N 1 0 170.256 -0.162 50 0 ABAARO [NH3+][C@@H](C1CCC1)C1(O)COC1 958528628 630064102 /nfs/dbraw/zinc/06/41/02/630064102.db2.gz XLEQKNFIWSEQNB-ZETCQYMHSA-N 1 0 157.213 -0.125 50 0 ABAARO [NH3+][C@H](CCC(F)(F)F)C1(O)CNC1 958528633 630064382 /nfs/dbraw/zinc/06/43/82/630064382.db2.gz XVMIJGHQKRCDGD-RXMQYKEDSA-N 1 0 198.188 -0.010 50 0 ABAARO [NH3+][C@@H](CCC(F)(F)F)C1(O)CNC1 958528634 630064516 /nfs/dbraw/zinc/06/45/16/630064516.db2.gz XVMIJGHQKRCDGD-YFKPBYRVSA-N 1 0 198.188 -0.010 50 0 ABAARO [NH3+][C@H](C1CCC1)C1(O)COC1 958528627 630064693 /nfs/dbraw/zinc/06/46/93/630064693.db2.gz XLEQKNFIWSEQNB-SSDOTTSWSA-N 1 0 157.213 -0.125 50 0 ABAARO Cc1nc([C@@H](N)C2(O)C[NH2+]C2)cn1C 958528637 630065192 /nfs/dbraw/zinc/06/51/92/630065192.db2.gz XXLHKTSUKRRMRM-MRVPVSSYSA-N 1 0 196.254 -0.937 50 0 ABAARO CO[C@H](C[NH3+])[C@H]1CCOC1 85100134 523932673 /nfs/dbraw/zinc/93/26/73/523932673.db2.gz GBAWXFFLKUEBQV-NKWVEPMBSA-N 1 0 145.202 -0.003 50 0 ABAARO CO[C@H](C[NH3+])[C@@H]1CCOC1 85100131 523933040 /nfs/dbraw/zinc/93/30/40/523933040.db2.gz GBAWXFFLKUEBQV-RNFRBKRXSA-N 1 0 145.202 -0.003 50 0 ABAARO CC(C)[C@H](C[NH3+])OCCO 232739462 630203824 /nfs/dbraw/zinc/20/38/24/630203824.db2.gz JNMWLQKVVUGUFJ-ZETCQYMHSA-N 1 0 147.218 -0.021 50 0 ABAARO CC(C)[C@@H](C[NH3+])OCCO 232696444 630203915 /nfs/dbraw/zinc/20/39/15/630203915.db2.gz JNMWLQKVVUGUFJ-SSDOTTSWSA-N 1 0 147.218 -0.021 50 0 ABAARO COC[C@@]1(O)CCOC[C@H]1[NH3+] 950757401 630210562 /nfs/dbraw/zinc/21/05/62/630210562.db2.gz YYLBJGXRGOFQDJ-RQJHMYQMSA-N 1 0 161.201 -0.889 50 0 ABAARO COC[C@]1(O)CCOC[C@@H]1[NH3+] 950757399 630210750 /nfs/dbraw/zinc/21/07/50/630210750.db2.gz YYLBJGXRGOFQDJ-NKWVEPMBSA-N 1 0 161.201 -0.889 50 0 ABAARO COC[C@]1(O)CCOC[C@H]1[NH3+] 950757400 630211352 /nfs/dbraw/zinc/21/13/52/630211352.db2.gz YYLBJGXRGOFQDJ-RNFRBKRXSA-N 1 0 161.201 -0.889 50 0 ABAARO COC[C@@]1(O)CCOC[C@@H]1[NH3+] 950757398 630211438 /nfs/dbraw/zinc/21/14/38/630211438.db2.gz YYLBJGXRGOFQDJ-BQBZGAKWSA-N 1 0 161.201 -0.889 50 0 ABAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1CC(C)C 299758342 630214201 /nfs/dbraw/zinc/21/42/01/630214201.db2.gz OSKNXBZTIXOZHV-BDAKNGLRSA-N 1 0 199.298 -0.210 50 0 ABAARO CN(C#N)CC[NH+](C)C 168207281 630244324 /nfs/dbraw/zinc/24/43/24/630244324.db2.gz MQJOPCUNTYXCFG-UHFFFAOYSA-N 1 0 127.191 -0.039 50 0 ABAARO O=c1ccnc(C2C[NH2+]C2)[nH]1 211864022 630384102 /nfs/dbraw/zinc/38/41/02/630384102.db2.gz BXAHLENADHQHHK-UHFFFAOYSA-N 1 0 151.169 -0.543 50 0 ABAARO COC(=O)[C@]1(O)CCC[C@@H]1[NH3+] 238800844 630833457 /nfs/dbraw/zinc/83/34/57/630833457.db2.gz CSVKYZFRFORDHB-FSPLSTOPSA-N 1 0 159.185 -0.598 50 0 ABAARO COC(=O)[C@]1(O)CCC[C@H]1[NH3+] 238800850 630833661 /nfs/dbraw/zinc/83/36/61/630833661.db2.gz CSVKYZFRFORDHB-VDTYLAMSSA-N 1 0 159.185 -0.598 50 0 ABAARO C[C@H]1CN(C)C[C@H]1[NH3+] 238855235 524570540 /nfs/dbraw/zinc/57/05/40/524570540.db2.gz QWUYUMSIOXRISF-NTSWFWBYSA-N 1 0 114.192 -0.105 50 0 in-vitro ABAARO O[C@@H]1CCN([C@H]2CCC[NH2+]C2)C1 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/nfs/dbraw/zinc/33/49/43/527334943.db2.gz HEERARMUTRRHOU-BQBZGAKWSA-N 1 0 145.202 -0.267 50 0 ABAARO [NH3+][C@@H]1CCCN(c2ncc[nH]c2=O)C1 98096606 527348329 /nfs/dbraw/zinc/34/83/29/527348329.db2.gz UYLGXBDOJZYNTH-SSDOTTSWSA-N 1 0 194.238 -0.303 50 0 ABAARO [NH3+][C@H](CO)[C@@H]1CCCOC1 82581896 527386849 /nfs/dbraw/zinc/38/68/49/527386849.db2.gz HEERARMUTRRHOU-RNFRBKRXSA-N 1 0 145.202 -0.267 50 0 ABAARO [NH3+][C@H](CO)[C@H]1CCCOC1 82581895 527387451 /nfs/dbraw/zinc/38/74/51/527387451.db2.gz HEERARMUTRRHOU-NKWVEPMBSA-N 1 0 145.202 -0.267 50 0 ABAARO [NH3+][C@H]1CCCN(c2ncc[nH]c2=O)C1 98096605 527402308 /nfs/dbraw/zinc/40/23/08/527402308.db2.gz UYLGXBDOJZYNTH-ZETCQYMHSA-N 1 0 194.238 -0.303 50 0 ABAARO O=c1[nH]ccnc1N1CC[NH2+]CC1 67425349 527446509 /nfs/dbraw/zinc/44/65/09/527446509.db2.gz BBWVWTCMUVBTEQ-UHFFFAOYSA-N 1 0 180.211 -0.821 50 0 ABAARO O=c1cc(N2CC[NH2+]CC2)cc[nH]1 83254395 527482114 /nfs/dbraw/zinc/48/21/14/527482114.db2.gz DUBVXODCQGCVJX-UHFFFAOYSA-N 1 0 179.223 -0.216 50 0 ABAARO O[C@@]1(Cn2ccnn2)CC[NH2+]C1 306352959 527682482 /nfs/dbraw/zinc/68/24/82/527682482.db2.gz AICCMKDGDNPEPF-ZETCQYMHSA-N 1 0 168.200 -0.998 50 0 ABAARO N[n+]1ccccn1 15781074 534973011 /nfs/dbraw/zinc/97/30/11/534973011.db2.gz XACPDJMAAVPEKR-UHFFFAOYSA-N 1 0 96.113 -0.917 50 0 in-vitro ABAARO CNc1nc(C)cc(NN)[nH+]1 507988 536421653 /nfs/dbraw/zinc/42/16/53/536421653.db2.gz BQDVABPXMCSZED-UHFFFAOYSA-N 1 0 153.189 -0.466 50 0 ABAARO COc1ccc(N2CC[NH2+]CC2)nn1 26421425 536704786 /nfs/dbraw/zinc/70/47/86/536704786.db2.gz UHUQMOCHDLJAKS-UHFFFAOYSA-N 1 0 194.238 -0.105 50 0 in-vitro ABAARO COc1cnc(N2CC[NH2+]CC2)nc1 26898764 537122349 /nfs/dbraw/zinc/12/23/49/537122349.db2.gz VQPUHMKNLJMEIB-UHFFFAOYSA-N 1 0 194.238 -0.105 50 0 ABAARO O=C1OC[C@@H]2C[NH2+]CC[C@H]12 25878031 537787348 /nfs/dbraw/zinc/78/73/48/537787348.db2.gz JWBWKUZMEYLOOF-WDSKDSINSA-N 1 0 141.170 -0.231 50 0 ABAARO O=C1OC[C@H]2C[NH2+]CC[C@@H]12 25878042 537787517 /nfs/dbraw/zinc/78/75/17/537787517.db2.gz JWBWKUZMEYLOOF-PHDIDXHHSA-N 1 0 141.170 -0.231 50 0 ABAARO O=C1OC[C@H]2C[NH2+]CC[C@H]12 25878035 537789011 /nfs/dbraw/zinc/78/90/11/537789011.db2.gz JWBWKUZMEYLOOF-RITPCOANSA-N 1 0 141.170 -0.231 50 0 ABAARO O=C1OC[C@@H]2C[NH2+]CC[C@@H]12 25878038 537789840 /nfs/dbraw/zinc/78/98/40/537789840.db2.gz JWBWKUZMEYLOOF-NTSWFWBYSA-N 1 0 141.170 -0.231 50 0 ABAARO COC(=O)[C@@H](O)[C@@H]([NH3+])C(C)C 34306970 537791505 /nfs/dbraw/zinc/79/15/05/537791505.db2.gz FERCUSALTMWCBN-WDSKDSINSA-N 1 0 161.201 -0.496 50 0 ABAARO COC(=O)[C@H](O)[C@H]([NH3+])C(C)C 34306973 537792206 /nfs/dbraw/zinc/79/22/06/537792206.db2.gz FERCUSALTMWCBN-PHDIDXHHSA-N 1 0 161.201 -0.496 50 0 ABAARO COC(=O)[C@H](O)[C@@H]([NH3+])C(C)C 34306972 537792483 /nfs/dbraw/zinc/79/24/83/537792483.db2.gz FERCUSALTMWCBN-NTSWFWBYSA-N 1 0 161.201 -0.496 50 0 ABAARO COC(=O)[C@@H](O)[C@H]([NH3+])C(C)C 34306971 537793896 /nfs/dbraw/zinc/79/38/96/537793896.db2.gz FERCUSALTMWCBN-RITPCOANSA-N 1 0 161.201 -0.496 50 0 ABAARO [NH3+][C@H]1CCO[C@]12CCOC2 675080685 537807027 /nfs/dbraw/zinc/80/70/27/537807027.db2.gz SQCXYJVIAWSZLK-BQBZGAKWSA-N 1 0 143.186 -0.107 50 0 ABAARO [NH3+][C@@H]1CCO[C@]12CCOC2 675080688 537808547 /nfs/dbraw/zinc/80/85/47/537808547.db2.gz SQCXYJVIAWSZLK-RQJHMYQMSA-N 1 0 143.186 -0.107 50 0 ABAARO [NH3+][C@@H]1CCO[C@@]12CCOC2 675080687 537808718 /nfs/dbraw/zinc/80/87/18/537808718.db2.gz SQCXYJVIAWSZLK-RNFRBKRXSA-N 1 0 143.186 -0.107 50 0 ABAARO [NH3+][C@H]1CCO[C@@]12CCOC2 675080686 537809867 /nfs/dbraw/zinc/80/98/67/537809867.db2.gz SQCXYJVIAWSZLK-NKWVEPMBSA-N 1 0 143.186 -0.107 50 0 ABAARO Nc1nnc([C@]23C[NH2+]C[C@H]2COC3)o1 685944184 537812079 /nfs/dbraw/zinc/81/20/79/537812079.db2.gz XBQXKECEDRYDHQ-XNCJUZBTSA-N 1 0 196.210 -0.861 50 0 ABAARO Cn1cc(N2C[C@@H]([NH3+])CCC2=O)cn1 685944174 537812581 /nfs/dbraw/zinc/81/25/81/537812581.db2.gz WJYOVZZYMRTRQF-ZETCQYMHSA-N 1 0 194.238 -0.126 50 0 ABAARO C[C@]12C[NH2+]C[C@H]1CS(=O)(=O)C2 685944114 537812655 /nfs/dbraw/zinc/81/26/55/537812655.db2.gz MSMNPBKNLNQSCY-NKWVEPMBSA-N 1 0 175.253 -0.360 50 0 ABAARO NC1(C2=[NH+]CCN2)CCOCC1 685939199 537812751 /nfs/dbraw/zinc/81/27/51/537812751.db2.gz CTELNGHQRNEWDC-UHFFFAOYSA-N 1 0 169.228 -0.504 50 0 ABAARO Cc1nnc([C@]23C[NH2+]C[C@H]2COC3)o1 685944123 537812821 /nfs/dbraw/zinc/81/28/21/537812821.db2.gz OBHAOFQKGZXSNV-CBAPKCEASA-N 1 0 195.222 -0.135 50 0 ABAARO O=C1NCCC2(C[NH2+]C2)O1 685939376 537812883 /nfs/dbraw/zinc/81/28/83/537812883.db2.gz BIDDAHMNEKGQJD-UHFFFAOYSA-N 1 0 142.158 -0.542 50 0 ABAARO O=C1NCCC[NH2+]C12CC2 685944053 537813169 /nfs/dbraw/zinc/81/31/69/537813169.db2.gz BOCOYDXESPMHEG-UHFFFAOYSA-N 1 0 140.186 -0.372 50 0 ABAARO Cn1cc(N2C[C@H]([NH3+])CCC2=O)cn1 685944173 537813414 /nfs/dbraw/zinc/81/34/14/537813414.db2.gz WJYOVZZYMRTRQF-SSDOTTSWSA-N 1 0 194.238 -0.126 50 0 ABAARO O=C1CC2(C[NH2+]C2)n2ccnc2N1 685943872 537813942 /nfs/dbraw/zinc/81/39/42/537813942.db2.gz FYYAQRVNHAJWLG-UHFFFAOYSA-N 1 0 178.195 -0.476 50 0 ABAARO [NH3+]Cc1cn(C2COC2)nn1 685945543 537814451 /nfs/dbraw/zinc/81/44/51/537814451.db2.gz PPZGGCLNWHBBNV-UHFFFAOYSA-N 1 0 154.173 -0.692 50 0 ABAARO O=c1cc(O)nc(C2C[NH2+]C2)[nH]1 685944698 537814465 /nfs/dbraw/zinc/81/44/65/537814465.db2.gz QZSFAGOJWGXONW-UHFFFAOYSA-N 1 0 167.168 -0.425 50 0 ABAARO C[NH+](C)C[C@H]1COCC1=O 685945705 537815815 /nfs/dbraw/zinc/81/58/15/537815815.db2.gz OXTVYRDTESDMTI-LURJTMIESA-N 1 0 143.186 -0.237 50 0 ABAARO C[NH+](C)C[C@@H]1COCC1=O 685945706 537816143 /nfs/dbraw/zinc/81/61/43/537816143.db2.gz OXTVYRDTESDMTI-ZCFIWIBFSA-N 1 0 143.186 -0.237 50 0 ABAARO O=C1CC2(CC[NH2+]CC2)[C@@H](O)CN1 685946623 537818267 /nfs/dbraw/zinc/81/82/67/537818267.db2.gz UJVSZLIIGWHBRG-ZETCQYMHSA-N 1 0 184.239 -0.763 50 0 ABAARO CNC(=O)[C@@H](C[NH3+])C(F)(F)F 685946825 537819076 /nfs/dbraw/zinc/81/90/76/537819076.db2.gz ODCLAEDJVNRTMA-GSVOUGTGSA-N 1 0 170.134 -0.130 50 0 ABAARO CNC(=O)[C@H](C[NH3+])C(F)(F)F 685946827 537819234 /nfs/dbraw/zinc/81/92/34/537819234.db2.gz ODCLAEDJVNRTMA-VKHMYHEASA-N 1 0 170.134 -0.130 50 0 ABAARO O=C1CC2(CC[NH2+]CC2)[C@H](O)CN1 685946621 537820718 /nfs/dbraw/zinc/82/07/18/537820718.db2.gz UJVSZLIIGWHBRG-SSDOTTSWSA-N 1 0 184.239 -0.763 50 0 ABAARO [NH3+]CCOC1CCS(=O)(=O)CC1 685949547 537827457 /nfs/dbraw/zinc/82/74/57/537827457.db2.gz TXSDTGMHYPTRSH-UHFFFAOYSA-N 1 0 193.268 -0.461 50 0 ABAARO NC(=O)[C@@H]1C[C@@H]2C[C@@H]([NH3+])[C@@H]2C1 685950696 537828913 /nfs/dbraw/zinc/82/89/13/537828913.db2.gz WCGBIUIMRVFXAR-DBRKOABJSA-N 1 0 154.213 -0.155 50 0 ABAARO NC(=O)[C@H]1C[C@@H]2[C@@H]([NH3+])C[C@H]2C1 685950698 537828941 /nfs/dbraw/zinc/82/89/41/537828941.db2.gz WCGBIUIMRVFXAR-JWXFUTCRSA-N 1 0 154.213 -0.155 50 0 ABAARO NC(=O)[C@H]1C[C@@H]2[C@H]([NH3+])C[C@H]2C1 685950699 537828961 /nfs/dbraw/zinc/82/89/61/537828961.db2.gz WCGBIUIMRVFXAR-MVIOUDGNSA-N 1 0 154.213 -0.155 50 0 ABAARO CN1CC[NH2+][C@@H](CCO)C1 39079350 537829368 /nfs/dbraw/zinc/82/93/68/537829368.db2.gz OIIMSDKCNRHEQQ-ZETCQYMHSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO NC(=O)[C@@H]1C[C@@H]2C[C@H]([NH3+])[C@@H]2C1 685950697 537829744 /nfs/dbraw/zinc/82/97/44/537829744.db2.gz WCGBIUIMRVFXAR-GBNDHIKLSA-N 1 0 154.213 -0.155 50 0 ABAARO CN1CC[NH2+][C@H](CCO)C1 39079348 537830657 /nfs/dbraw/zinc/83/06/57/537830657.db2.gz OIIMSDKCNRHEQQ-SSDOTTSWSA-N 1 0 144.218 -0.728 50 0 in-vitro ABAARO Cc1cc(=O)[nH]c(N2CC[C@@H]([NH3+])C2)n1 45946844 537858365 /nfs/dbraw/zinc/85/83/65/537858365.db2.gz QPLJBIPDUZFCJT-SSDOTTSWSA-N 1 0 194.238 -0.384 50 0 ABAARO Cc1cc(=O)[nH]c(N2CC[C@H]([NH3+])C2)n1 45946841 537860956 /nfs/dbraw/zinc/86/09/56/537860956.db2.gz QPLJBIPDUZFCJT-ZETCQYMHSA-N 1 0 194.238 -0.384 50 0 ABAARO C[NH2+]CCC1=NC(=O)C(C)C(=O)N1 82450479 537882797 /nfs/dbraw/zinc/88/27/97/537882797.db2.gz QOBXTSLPPZGQOG-UHFFFAOYSA-N 1 0 183.211 -0.454 50 0 ABAARO [NH3+]C[C@]1(CO)CCOC1 83267463 537892607 /nfs/dbraw/zinc/89/26/07/537892607.db2.gz XHCVFZMEIWXDDW-LURJTMIESA-N 1 0 131.175 -0.656 50 0 ABAARO [NH3+]C[C@@]1(CO)CCOC1 83267464 537895902 /nfs/dbraw/zinc/89/59/02/537895902.db2.gz XHCVFZMEIWXDDW-ZCFIWIBFSA-N 1 0 131.175 -0.656 50 0 ABAARO Cn1nc2c(c1N)C[NH2+]CC2 84309539 537906721 /nfs/dbraw/zinc/90/67/21/537906721.db2.gz ZEMXZEBXDXJJHY-UHFFFAOYSA-N 1 0 152.201 -0.352 50 0 ABAARO CN(C)[C@H]1C[NH2+]CC[C@H]1O 84249618 537907680 /nfs/dbraw/zinc/90/76/80/537907680.db2.gz CWEOZAYREUYGGP-NKWVEPMBSA-N 1 0 144.218 -0.729 50 0 ABAARO C1C[C@]2(C[NH2+]1)COCCO2 84309230 537907839 /nfs/dbraw/zinc/90/78/39/537907839.db2.gz KQDJCXPSLKEESD-ZETCQYMHSA-N 1 0 143.186 -0.235 50 0 ABAARO C1C[C@@]2(C[NH2+]1)COCCO2 84309227 537907866 /nfs/dbraw/zinc/90/78/66/537907866.db2.gz KQDJCXPSLKEESD-SSDOTTSWSA-N 1 0 143.186 -0.235 50 0 ABAARO C1CC(NC2C[NH2+]C2)CCO1 84416944 537909005 /nfs/dbraw/zinc/90/90/05/537909005.db2.gz PAXGUVRGBMCJIR-UHFFFAOYSA-N 1 0 156.229 -0.273 50 0 ABAARO Cn1nccc1C1(O)C[NH2+]C1 84351519 537910222 /nfs/dbraw/zinc/91/02/22/537910222.db2.gz NYVUTBBNLILMOD-UHFFFAOYSA-N 1 0 153.185 -0.789 50 0 ABAARO CS(=O)(=O)C[C@@H]1C[NH2+]CCO1 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0 175.253 -0.360 50 0 ABAARO O=S1(=O)CC[C@@H]2C[NH2+]C[C@H]2C1 257832977 573578728 /nfs/dbraw/zinc/57/87/28/573578728.db2.gz KGGKRJVWAUQRLW-RQJHMYQMSA-N 1 0 175.253 -0.360 50 0 ABAARO COC(=O)C[C@H]1C[NH2+]C[C@@H]1[NH3+] 259616093 573595690 /nfs/dbraw/zinc/59/56/90/573595690.db2.gz FYQSZFYJLNCNGQ-WDSKDSINSA-N 1 0 158.201 -0.904 50 0 ABAARO COC[C@@]1(O)CC[NH2+]C1 78730605 573601088 /nfs/dbraw/zinc/60/10/88/573601088.db2.gz OEVFSNSVYOGISP-ZCFIWIBFSA-N 1 0 131.175 -0.643 50 0 ABAARO CNC(=O)[C@@H]1C[NH2+]C[C@H](C)C1 83892150 573695508 /nfs/dbraw/zinc/69/55/08/573695508.db2.gz MWXOGRNRIXKYHJ-RQJHMYQMSA-N 1 0 156.229 -0.022 50 0 ABAARO C[C@H]1C[NH2+]C[C@H](C(N)=O)C1 83892189 573695671 /nfs/dbraw/zinc/69/56/71/573695671.db2.gz AQBITMVCMQRZBW-PHDIDXHHSA-N 1 0 142.202 -0.283 50 0 ABAARO CNC(=O)[C@H]1C[NH2+]C[C@H](C)C1 83892152 573699316 /nfs/dbraw/zinc/69/93/16/573699316.db2.gz MWXOGRNRIXKYHJ-RNFRBKRXSA-N 1 0 156.229 -0.022 50 0 ABAARO C[C@@H]1C[NH2+]C[C@H](C(N)=O)C1 83892190 573699368 /nfs/dbraw/zinc/69/93/68/573699368.db2.gz AQBITMVCMQRZBW-NTSWFWBYSA-N 1 0 142.202 -0.283 50 0 ABAARO C[C@H]1C[NH2+]C[C@@H](C(N)=O)C1 83892187 573699379 /nfs/dbraw/zinc/69/93/79/573699379.db2.gz AQBITMVCMQRZBW-RITPCOANSA-N 1 0 142.202 -0.283 50 0 ABAARO [NH3+]C[C@H]1CC[C@@H](c2nc[nH]n2)O1 87044726 573748837 /nfs/dbraw/zinc/74/88/37/573748837.db2.gz FJSJWRCPRRPRTC-RITPCOANSA-N 1 0 168.200 -0.017 50 0 ABAARO Nc1noc([C@H]2CC[C@@H](C[NH3+])O2)n1 87044506 573749063 /nfs/dbraw/zinc/74/90/63/573749063.db2.gz VYAAPQILHWEOSA-CRCLSJGQSA-N 1 0 184.199 -0.169 50 0 ABAARO Nc1noc([C@H]2CC[C@H](C[NH3+])O2)n1 87044510 573751699 /nfs/dbraw/zinc/75/16/99/573751699.db2.gz VYAAPQILHWEOSA-RFZPGFLSSA-N 1 0 184.199 -0.169 50 0 ABAARO [NH3+]C[C@H]1CC[C@H](c2nc[nH]n2)O1 87044728 573751796 /nfs/dbraw/zinc/75/17/96/573751796.db2.gz FJSJWRCPRRPRTC-PHDIDXHHSA-N 1 0 168.200 -0.017 50 0 ABAARO Cc1nnc2n1C[C@H](C[NH3+])C2 238522645 573815528 /nfs/dbraw/zinc/81/55/28/573815528.db2.gz HHYLGCUCBJUVSF-LURJTMIESA-N 1 0 152.201 -0.282 50 0 ABAARO Cc1nnc2n1C[C@@H](C[NH3+])C2 238522782 573817056 /nfs/dbraw/zinc/81/70/56/573817056.db2.gz HHYLGCUCBJUVSF-ZCFIWIBFSA-N 1 0 152.201 -0.282 50 0 ABAARO CC(C)[C@@H]1NC(=O)C[C@H]1[NH3+] 76575574 573882896 /nfs/dbraw/zinc/88/28/96/573882896.db2.gz AEPSAOLIERMLCO-VDTYLAMSSA-N 1 0 142.202 -0.142 50 0 ABAARO CC(C)[C@@H]1CNC(=O)C[NH2+]1 84426315 573892460 /nfs/dbraw/zinc/89/24/60/573892460.db2.gz ZACTXVPCLFYOMS-LURJTMIESA-N 1 0 142.202 -0.270 50 0 ABAARO CC(C)[C@H]1CNC(=O)C[NH2+]1 84426316 573892593 /nfs/dbraw/zinc/89/25/93/573892593.db2.gz ZACTXVPCLFYOMS-ZCFIWIBFSA-N 1 0 142.202 -0.270 50 0 ABAARO CCCC(=O)[C@@H]([NH3+])CO 104400749 573980712 /nfs/dbraw/zinc/98/07/12/573980712.db2.gz ZJWZHYNZHUYBFO-YFKPBYRVSA-N 1 0 131.175 -0.325 50 0 ABAARO CO[C@@]1(C[NH3+])CCCS(=O)(=O)C1 85100049 573981164 /nfs/dbraw/zinc/98/11/64/573981164.db2.gz GFSFSHPUXQHPLV-SSDOTTSWSA-N 1 0 193.268 -0.461 50 0 ABAARO CO[C@]1(C[NH3+])CCCS(=O)(=O)C1 85100047 573981920 /nfs/dbraw/zinc/98/19/20/573981920.db2.gz GFSFSHPUXQHPLV-ZETCQYMHSA-N 1 0 193.268 -0.461 50 0 ABAARO COC[C@](C)(C[NH3+])OC 85099980 573983230 /nfs/dbraw/zinc/98/32/30/573983230.db2.gz HWOCLRVWGFCQTG-LURJTMIESA-N 1 0 133.191 -0.003 50 0 ABAARO COC1(C[NH3+])CCS(=O)(=O)CC1 85099735 573982595 /nfs/dbraw/zinc/98/25/95/573982595.db2.gz ASBWAIQONHBREG-UHFFFAOYSA-N 1 0 193.268 -0.461 50 0 ABAARO O=C1NCCCC12C[NH2+]C2 104458353 573989755 /nfs/dbraw/zinc/98/97/55/573989755.db2.gz QQHXGKYNAYVGHK-UHFFFAOYSA-N 1 0 140.186 -0.514 50 0 ABAARO NC(=O)[C@@H]1CCCN1C1CC([NH3+])C1 87653182 573998634 /nfs/dbraw/zinc/99/86/34/573998634.db2.gz WEPVLSCWOCZRRB-RRQHEKLDSA-N 1 0 183.255 -0.574 50 0 ABAARO CN1C[C@H]2C[C@@]2([NH3+])C1 113099719 574046643 /nfs/dbraw/zinc/04/66/43/574046643.db2.gz MNDNHUQXXUMNKO-PHDIDXHHSA-N 1 0 112.176 -0.351 50 0 ABAARO CC(C)NC(=O)[C@@H](C)[NH3+] 19518617 486713112 /nfs/dbraw/zinc/71/31/12/486713112.db2.gz QIVCLSJTIRCGKW-RXMQYKEDSA-N 1 0 130.191 -0.142 50 0 in-vitro ABAARO OC[C@H]1C=CCC[NH2+]1 33798245 486715260 /nfs/dbraw/zinc/71/52/60/486715260.db2.gz WGZSIIJSSUKCSR-ZCFIWIBFSA-N 1 0 113.160 -0.103 50 0 ABAARO COC(=O)[C@@H]1CCN1C 32218099 486715293 /nfs/dbraw/zinc/71/52/93/486715293.db2.gz OBTIFDXJYCRQBH-YFKPBYRVSA-N 1 0 129.159 -0.137 50 0 ABAARO OC[C@@H]1C=CCC[NH2+]1 33798244 486715374 /nfs/dbraw/zinc/71/53/74/486715374.db2.gz WGZSIIJSSUKCSR-LURJTMIESA-N 1 0 113.160 -0.103 50 0 ABAARO COC(=O)[C@H]1CCN1C 32218100 486715388 /nfs/dbraw/zinc/71/53/88/486715388.db2.gz OBTIFDXJYCRQBH-RXMQYKEDSA-N 1 0 129.159 -0.137 50 0 ABAARO C[C@]([NH3+])(Cn1cccn1)C(N)=O 45434991 486730567 /nfs/dbraw/zinc/73/05/67/486730567.db2.gz OXWOLNHCKIZWHK-ZETCQYMHSA-N 1 0 168.200 -0.914 50 0 ABAARO C[C@@]([NH3+])(Cn1cccn1)C(N)=O 45434988 486731192 /nfs/dbraw/zinc/73/11/92/486731192.db2.gz OXWOLNHCKIZWHK-SSDOTTSWSA-N 1 0 168.200 -0.914 50 0 ABAARO OC[C@@H](O)C[NH2+]CCC(F)(F)F 63100194 486769280 /nfs/dbraw/zinc/76/92/80/486769280.db2.gz XVHRUYSKNBDAKC-YFKPBYRVSA-N 1 0 187.161 -0.118 50 0 in-vitro ABAARO CNC(=O)C[NH+]1CCC(OC)CC1 65575321 486770909 /nfs/dbraw/zinc/77/09/09/486770909.db2.gz XWTBIIWPIRXISN-UHFFFAOYSA-N 1 0 186.255 -0.157 50 0 ABAARO [NH3+]CCNS(=O)(=O)C1CC1 70906760 486797375 /nfs/dbraw/zinc/79/73/75/486797375.db2.gz DVBHEHRYLAKPCH-UHFFFAOYSA-N 1 0 164.230 -0.973 50 0 ABAARO CN1C[C@@H](CC[NH3+])CC1=O 77260397 486802071 /nfs/dbraw/zinc/80/20/71/486802071.db2.gz CYLLUFHNGXNSPW-LURJTMIESA-N 1 0 142.202 -0.187 50 0 ABAARO CN(C)C(=O)NCCC[NH3+] 82020957 486805856 /nfs/dbraw/zinc/80/58/56/486805856.db2.gz GLNXPRLFHQWZBQ-UHFFFAOYSA-N 1 0 145.206 -0.394 50 0 ABAARO C=CC(=O)NC[C@@H]1C[N@@H+](C)CCN1C 82669071 486824090 /nfs/dbraw/zinc/82/40/90/486824090.db2.gz IPTKQKKYAOAQEO-SECBINFHSA-N 1 0 197.282 -0.466 50 0 ABAARO C[C@H]([NH3+])c1cn(C)nn1 82848152 486827645 /nfs/dbraw/zinc/82/76/45/486827645.db2.gz CPIUETQFTNIZMQ-BYPYZUCNSA-N 1 0 126.163 -0.165 50 0 ABAARO CCn1cc(CC[NH3+])nn1 83962104 486849982 /nfs/dbraw/zinc/84/99/82/486849982.db2.gz UXVISKUHAHDCFI-UHFFFAOYSA-N 1 0 140.190 -0.201 50 0 ABAARO CNC(=O)C1([NH3+])CCOCC1 116410518 486926698 /nfs/dbraw/zinc/92/66/98/486926698.db2.gz NLTKNSYKTHFFMK-UHFFFAOYSA-N 1 0 158.201 -0.760 50 0 ABAARO O[C@@]1(C[NH+]2CCCC2)CC[NH2+]C1 147395773 486954724 /nfs/dbraw/zinc/95/47/24/486954724.db2.gz UWLDLJLDBFRFMO-VIFPVBQESA-N 1 0 170.256 -0.193 50 0 ABAARO O[C@]1(C[NH+]2CCCC2)CC[NH2+]C1 147395962 486955173 /nfs/dbraw/zinc/95/51/73/486955173.db2.gz UWLDLJLDBFRFMO-SECBINFHSA-N 1 0 170.256 -0.193 50 0 ABAARO C[C@H]1NC(=O)CC[C@H]1C[NH3+] 299805274 487139362 /nfs/dbraw/zinc/13/93/62/487139362.db2.gz GVNHYSWEDIAZBW-RITPCOANSA-N 1 0 142.202 -0.140 50 0 ABAARO C[C@@H]1NC(=O)CC[C@H]1C[NH3+] 299805275 487139535 /nfs/dbraw/zinc/13/95/35/487139535.db2.gz GVNHYSWEDIAZBW-WDSKDSINSA-N 1 0 142.202 -0.140 50 0 ABAARO