smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]Cc1ccnc(N2CCNCC2)c1 20357684 132185459 /nfs/dbraw/zinc/18/54/59/132185459.db2.gz NHSFGBISGFBUJU-UHFFFAOYSA-N 1 3 192.266 -0.050 50 0 ABAAHO NCc1cccnc1N1CC[NH2+]CC1 44248729 132191363 /nfs/dbraw/zinc/19/13/63/132191363.db2.gz NPBXUHDRQDCADB-UHFFFAOYSA-N 1 3 192.266 -0.050 50 0 in-vitro ABAAHO CN(C)CCCNC(N)=[NH2+] 1670236 342955950 /nfs/dbraw/zinc/95/59/50/342955950.db2.gz CPVHXMXPICPCIC-UHFFFAOYSA-N 1 3 144.222 -0.579 50 0 in-vitro ABAAHO C[C@H](CO)[N@@H+]1CCCNCC1 38117460 343184930 /nfs/dbraw/zinc/18/49/30/343184930.db2.gz AOFFRJDGKFITLJ-MRVPVSSYSA-N 1 3 158.245 -0.338 50 0 in-vitro ABAAHO C[C@H](CO)[N@H+]1CCCNCC1 38117460 343184932 /nfs/dbraw/zinc/18/49/32/343184932.db2.gz AOFFRJDGKFITLJ-MRVPVSSYSA-N 1 3 158.245 -0.338 50 0 in-vitro ABAAHO C[NH2+]CCNCCN1CCCC1 49474670 343275801 /nfs/dbraw/zinc/27/58/01/343275801.db2.gz QCDQTAMQIIVSFV-UHFFFAOYSA-N 1 3 171.288 -0.109 50 0 ABAAHO [NH3+]C1CC(N2CC[C@@H](O)C2)C1 87653492 343662675 /nfs/dbraw/zinc/66/26/75/343662675.db2.gz NEOFBHVWVDEKPH-KAVNDROISA-N 1 3 156.229 -0.457 50 0 ABAAHO C1COC2(CC[NH2+]CC2)CN1 85224250 166085107 /nfs/dbraw/zinc/08/51/07/166085107.db2.gz HTLFWTUJSWZOJW-UHFFFAOYSA-N 1 3 156.229 -0.272 50 0 in-vitro ABAAHO C1CC2(CNC2)C[NH2+]1 66339762 166085381 /nfs/dbraw/zinc/08/53/81/166085381.db2.gz OXPIFHNJGOJJQZ-UHFFFAOYSA-N 1 3 112.176 -0.431 50 0 ABAAHO C1CN([C@H]2CN3CCC2CC3)CC[NH2+]1 23093600 166096258 /nfs/dbraw/zinc/09/62/58/166096258.db2.gz OTHJERZPEMHLGD-NSHDSACASA-N 1 3 195.310 -0.014 50 0 in-vitro ABAAHO C1CN([C@@H]2CN3CCC2CC3)CC[NH2+]1 23093599 166096364 /nfs/dbraw/zinc/09/63/64/166096364.db2.gz OTHJERZPEMHLGD-LLVKDONJSA-N 1 3 195.310 -0.014 50 0 in-vitro ABAAHO C1C[C@@H]2[NH2+]CC[C@@H]2CN1 39626147 166107409 /nfs/dbraw/zinc/10/74/09/166107409.db2.gz UWQVPLPJLRBXRH-RQJHMYQMSA-N 1 3 126.203 -0.042 50 0 ABAAHO C1NCC2C[NH2+]CC1C2 3651059 166109000 /nfs/dbraw/zinc/10/90/00/166109000.db2.gz PTPQJKANBKHDPM-UHFFFAOYSA-N 1 3 126.203 -0.185 50 0 in-vitro ABAAHO C1NCC2=C1C[NH2+]C2 34496577 166109788 /nfs/dbraw/zinc/10/97/88/166109788.db2.gz KGLCNBOXQUHILF-UHFFFAOYSA-N 1 3 110.160 -0.511 50 0 ABAAHO CC(=O)NCCCC[NH2+]CCCN 1532818 166271333 /nfs/dbraw/zinc/27/13/33/166271333.db2.gz FONIWJIDLJEJTL-UHFFFAOYSA-N 1 3 187.287 -0.159 50 0 endogenous,in-man ABAAHO CC(=O)NCCCCNCCC[NH3+] 1532818 166271336 /nfs/dbraw/zinc/27/13/36/166271336.db2.gz FONIWJIDLJEJTL-UHFFFAOYSA-N 1 3 187.287 -0.159 50 0 endogenous,in-man ABAAHO CC(C)(CN)C[NH3+] 5356654 166393293 /nfs/dbraw/zinc/39/32/93/166393293.db2.gz DDHUNHGZUHZNKB-UHFFFAOYSA-N 1 3 102.181 -0.070 50 0 in-vitro ABAAHO CC(C)(C[NH3+])NCCO 39942773 166393882 /nfs/dbraw/zinc/39/38/82/166393882.db2.gz KMHJOYUPTXROKZ-UHFFFAOYSA-N 1 3 132.207 -0.694 50 0 ABAAHO CCN(CC)CC[NH2+]CCN 19365683 167165622 /nfs/dbraw/zinc/16/56/22/167165622.db2.gz CEFDTSBDWYXVHY-UHFFFAOYSA-N 1 3 159.277 -0.124 50 0 ABAAHO CC[NH+](CC)CCNCCC(N)=O 19736875 167165722 /nfs/dbraw/zinc/16/57/22/167165722.db2.gz LOMVMBTUOGTASY-UHFFFAOYSA-N 1 3 187.287 -0.207 50 0 in-vitro ABAAHO CC[NH+](CC)C[C@@H](O)CN 1665975 167167095 /nfs/dbraw/zinc/16/70/95/167167095.db2.gz LEJMOTVCCRDZNE-ZETCQYMHSA-N 1 3 146.234 -0.352 50 0 ABAAHO CCN(CC)C[C@@H](O)C[NH3+] 1665975 167167099 /nfs/dbraw/zinc/16/70/99/167167099.db2.gz LEJMOTVCCRDZNE-ZETCQYMHSA-N 1 3 146.234 -0.352 50 0 ABAAHO CC[NH+](CC)C[C@H](O)CN 2048302 167169649 /nfs/dbraw/zinc/16/96/49/167169649.db2.gz LEJMOTVCCRDZNE-SSDOTTSWSA-N 1 3 146.234 -0.352 50 0 ABAAHO CCN(CC)C[C@H](O)C[NH3+] 2048302 167169653 /nfs/dbraw/zinc/16/96/53/167169653.db2.gz LEJMOTVCCRDZNE-SSDOTTSWSA-N 1 3 146.234 -0.352 50 0 ABAAHO CCN(CCO)CCC[NH3+] 36883448 167182637 /nfs/dbraw/zinc/18/26/37/167182637.db2.gz ANGNBVSSNFUJFS-UHFFFAOYSA-N 1 3 146.234 -0.351 50 0 ABAAHO CCN(CCO)C[C@@H]1CC[NH2+]C1 42783403 167184691 /nfs/dbraw/zinc/18/46/91/167184691.db2.gz BVFZSMPYKZLXND-SECBINFHSA-N 1 3 172.272 -0.090 50 0 ABAAHO CCN(CCO)C[C@H]1CC[NH2+]C1 42783404 167186609 /nfs/dbraw/zinc/18/66/09/167186609.db2.gz BVFZSMPYKZLXND-VIFPVBQESA-N 1 3 172.272 -0.090 50 0 ABAAHO CCN1CCN(CC[NH3+])CC1 19735206 167211994 /nfs/dbraw/zinc/21/19/94/167211994.db2.gz SHUQIGHJQMJUHB-UHFFFAOYSA-N 1 3 157.261 -0.417 50 0 in-vitro ABAAHO CCN1CCN(CCC[NH3+])CC1 19735207 167215414 /nfs/dbraw/zinc/21/54/14/167215414.db2.gz XJKFIBMPFSXMBD-UHFFFAOYSA-N 1 3 171.288 -0.027 50 0 in-vitro ABAAHO CC[NH2+]CCCN 1655620 167262940 /nfs/dbraw/zinc/26/29/40/167262940.db2.gz ODGYWRBCQWKSSH-UHFFFAOYSA-N 1 3 102.181 -0.055 50 0 ABAAHO CC[NH2+]CCCNCCCO 19737008 167263153 /nfs/dbraw/zinc/26/31/53/167263153.db2.gz VWAKDWHKVINLEA-UHFFFAOYSA-N 1 3 160.261 -0.042 50 0 ABAAHO CCN1CCC[C@H](NC(=O)C[NH2+]C)C1 40503560 167209241 /nfs/dbraw/zinc/20/92/41/167209241.db2.gz UVQNRNUDXAFQPX-VIFPVBQESA-N 1 3 199.298 -0.194 50 0 ABAAHO CCOC(CN)C[NH3+] 59062218 167379533 /nfs/dbraw/zinc/37/95/33/167379533.db2.gz LHYPCRYZSCFULV-UHFFFAOYSA-N 1 3 118.180 -0.691 50 0 in-vitro ABAAHO CN(C)CCNC(=O)CC[NH3+] 11755120 167834295 /nfs/dbraw/zinc/83/42/95/167834295.db2.gz OIRLWBJKHGGHRV-UHFFFAOYSA-N 1 3 159.233 -0.987 50 0 ABAAHO CN(C)CCN1CCC[NH2+]CC1 21964086 167835275 /nfs/dbraw/zinc/83/52/75/167835275.db2.gz QBZGOGFWYSRNKC-UHFFFAOYSA-N 1 3 171.288 -0.157 50 0 in-vitro ABAAHO CN(C)CCNC(=O)[C@@H]1CCCC[NH2+]1 19408500 167835987 /nfs/dbraw/zinc/83/59/87/167835987.db2.gz IMLLYZIVHRAGLK-VIFPVBQESA-N 1 3 199.298 -0.194 50 0 ABAAHO C[NH2+]C[C@@H](C)CN 44069531 168002556 /nfs/dbraw/zinc/00/25/56/168002556.db2.gz HKAXXLXZPQLQHR-YFKPBYRVSA-N 1 3 102.181 -0.199 50 0 in-vitro ABAAHO CNC[C@@H](C)[NH3+] 34140507 168003609 /nfs/dbraw/zinc/00/36/09/168003609.db2.gz WJVAPEMLIPHCJB-SCSAIBSYSA-N 1 3 88.154 -0.447 50 0 in-vitro ABAAHO C[NH2+]C[C@H](C)CN 44069534 168009229 /nfs/dbraw/zinc/00/92/29/168009229.db2.gz HKAXXLXZPQLQHR-RXMQYKEDSA-N 1 3 102.181 -0.199 50 0 in-vitro ABAAHO CNC[C@H](C)[NH3+] 34140506 168010153 /nfs/dbraw/zinc/01/01/53/168010153.db2.gz WJVAPEMLIPHCJB-BYPYZUCNSA-N 1 3 88.154 -0.447 50 0 in-vitro ABAAHO COCC1([NH3+])CCNCC1 104584801 168150066 /nfs/dbraw/zinc/15/00/66/168150066.db2.gz UPSNDLFWKRCVCY-UHFFFAOYSA-N 1 3 144.218 -0.286 50 0 in-vitro ABAAHO COCCC[NH2+]CCCN 5997816 168154774 /nfs/dbraw/zinc/15/47/74/168154774.db2.gz LLRMJSJSADDGPK-UHFFFAOYSA-N 1 3 146.234 -0.039 50 0 ABAAHO COCCN1CC[C@@H](C[NH3+])C1 11891231 168162466 /nfs/dbraw/zinc/16/24/66/168162466.db2.gz SVWDIDWSZJLAMB-QMMMGPOBSA-N 1 3 158.245 -0.087 50 0 in-vitro ABAAHO COCCN1CC[C@H](C[NH3+])C1 11891234 168163447 /nfs/dbraw/zinc/16/34/47/168163447.db2.gz SVWDIDWSZJLAMB-MRVPVSSYSA-N 1 3 158.245 -0.087 50 0 in-vitro ABAAHO COCCNCCC[NH3+] 19736938 168166076 /nfs/dbraw/zinc/16/60/76/168166076.db2.gz LCVKUHWARTYVOZ-UHFFFAOYSA-N 1 3 132.207 -0.429 50 0 in-vitro ABAAHO C[C@@H](CCN(C)C)NC(N)=[NH2+] 52036134 168336544 /nfs/dbraw/zinc/33/65/44/168336544.db2.gz SBVOTXRJIUUKAE-LURJTMIESA-N 1 3 158.249 -0.190 50 0 ABAAHO C[C@@H](CO)[N@@H+]1CCCNCC1 38117459 168349837 /nfs/dbraw/zinc/34/98/37/168349837.db2.gz AOFFRJDGKFITLJ-QMMMGPOBSA-N 1 3 158.245 -0.338 50 0 in-vitro ABAAHO C[C@@H](CO)[N@H+]1CCCNCC1 38117459 168349839 /nfs/dbraw/zinc/34/98/39/168349839.db2.gz AOFFRJDGKFITLJ-QMMMGPOBSA-N 1 3 158.245 -0.338 50 0 in-vitro ABAAHO C[C@@H](N)C(=O)NCCC[NH+](C)C 19423304 168357728 /nfs/dbraw/zinc/35/77/28/168357728.db2.gz PXOFVQYXCAENBE-SSDOTTSWSA-N 1 3 173.260 -0.599 50 0 ABAAHO C[C@@H]([NH3+])C(=O)NCCN1CCCCC1 42477070 168359386 /nfs/dbraw/zinc/35/93/86/168359386.db2.gz ZQGMBDFNUBPXHP-SECBINFHSA-N 1 3 199.298 -0.064 50 0 ABAAHO C[C@@H]([NH3+])CCN 1850964 168362835 /nfs/dbraw/zinc/36/28/35/168362835.db2.gz RGTXVXDNHPWPHH-SCSAIBSYSA-N 1 3 88.154 -0.318 50 0 in-vitro ABAAHO NC[C@H]1CCC[NH2+]C1 2506577 169216694 /nfs/dbraw/zinc/21/66/94/169216694.db2.gz IPOVLZSJBYKHHU-ZCFIWIBFSA-N 1 3 114.192 -0.055 50 0 in-vitro ABAAHO [NH3+]C[C@H]1CCCNC1 2506577 169216695 /nfs/dbraw/zinc/21/66/95/169216695.db2.gz IPOVLZSJBYKHHU-ZCFIWIBFSA-N 1 3 114.192 -0.055 50 0 in-vitro ABAAHO NCCSC(N)=[NH2+] 1848256 169139017 /nfs/dbraw/zinc/13/90/17/169139017.db2.gz NWPCXGGYSQHQGM-UHFFFAOYSA-N 1 3 119.193 -0.428 50 0 in-vitro ABAAHO NC(=O)CCN1CCC([NH3+])CC1 34974153 169148898 /nfs/dbraw/zinc/14/88/98/169148898.db2.gz AYTMGLUIXDDUPH-UHFFFAOYSA-N 1 3 171.244 -0.715 50 0 ABAAHO NC[C@H]1C[N@@H+]2CCC[C@H]2CO1 36092207 169216877 /nfs/dbraw/zinc/21/68/77/169216877.db2.gz JIAZNRIERWGWTE-YUMQZZPRSA-N 1 3 156.229 -0.192 50 0 in-vitro ABAAHO NC[C@H]1C[N@H+]2CCC[C@H]2CO1 36092207 169216879 /nfs/dbraw/zinc/21/68/79/169216879.db2.gz JIAZNRIERWGWTE-YUMQZZPRSA-N 1 3 156.229 -0.192 50 0 in-vitro ABAAHO NC1CC([NH3+])C1 21989369 169172111 /nfs/dbraw/zinc/17/21/11/169172111.db2.gz UYLSVYARXBFEKV-UHFFFAOYSA-N 1 3 86.138 -0.565 50 0 ABAAHO NCC1(C[NH3+])CC1 39381875 169177748 /nfs/dbraw/zinc/17/77/48/169177748.db2.gz PHRUVWQLCGKEKY-UHFFFAOYSA-N 1 3 100.165 -0.316 50 0 ABAAHO NCCC1([NH3+])CC1 39117989 169178759 /nfs/dbraw/zinc/17/87/59/169178759.db2.gz ASADPWMASHWPHP-UHFFFAOYSA-N 1 3 100.165 -0.174 50 0 in-vitro ABAAHO NC1(CC[NH3+])CC1 39117989 169178761 /nfs/dbraw/zinc/17/87/61/169178761.db2.gz ASADPWMASHWPHP-UHFFFAOYSA-N 1 3 100.165 -0.174 50 0 in-vitro ABAAHO NCCC[NH3+] 5828682 169182065 /nfs/dbraw/zinc/18/20/65/169182065.db2.gz XFNJVJPLKCPIBV-UHFFFAOYSA-N 1 3 74.127 -0.706 50 0 endogenous,in-man ABAAHO [NH3+]CCCN1CCC[C@H]1CO 57394904 169182069 /nfs/dbraw/zinc/18/20/69/169182069.db2.gz DKZYZXCBFQTPCF-QMMMGPOBSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO NCCC[N@@H+]1CCC[C@H]1CO 57394904 169182070 /nfs/dbraw/zinc/18/20/70/169182070.db2.gz DKZYZXCBFQTPCF-QMMMGPOBSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO NCCC[N@H+]1CCC[C@H]1CO 57394904 169182071 /nfs/dbraw/zinc/18/20/71/169182071.db2.gz DKZYZXCBFQTPCF-QMMMGPOBSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO [NH3+]CCCN1CCC[C@@H](O)C1 4312849 169182075 /nfs/dbraw/zinc/18/20/75/169182075.db2.gz RLDCHEDVXUZUMM-MRVPVSSYSA-N 1 3 158.245 -0.208 50 0 ABAAHO [NH3+]CCCN1CCC(O)CC1 6667699 169182101 /nfs/dbraw/zinc/18/21/01/169182101.db2.gz BNUCAKHAFXRILR-UHFFFAOYSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO [NH3+]CCCN1CCC[C@H](O)C1 4312848 169182171 /nfs/dbraw/zinc/18/21/71/169182171.db2.gz RLDCHEDVXUZUMM-QMMMGPOBSA-N 1 3 158.245 -0.208 50 0 ABAAHO NC(=O)[C@@H]1CCCN(CCC[NH3+])C1 19089348 169182409 /nfs/dbraw/zinc/18/24/09/169182409.db2.gz UBWWRWUDJJAJCY-MRVPVSSYSA-N 1 3 185.271 -0.468 50 0 in-vitro ABAAHO [NH3+]CCCN1CCC[C@@H]1CO 57394901 169182463 /nfs/dbraw/zinc/18/24/63/169182463.db2.gz DKZYZXCBFQTPCF-MRVPVSSYSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO NCCC[N@@H+]1CCC[C@@H]1CO 57394901 169182464 /nfs/dbraw/zinc/18/24/64/169182464.db2.gz DKZYZXCBFQTPCF-MRVPVSSYSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO NCCC[N@H+]1CCC[C@@H]1CO 57394901 169182466 /nfs/dbraw/zinc/18/24/66/169182466.db2.gz DKZYZXCBFQTPCF-MRVPVSSYSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO NC(=O)C1CCN(CCC[NH3+])CC1 13564823 169182568 /nfs/dbraw/zinc/18/25/68/169182568.db2.gz SZYRASLRZWJIEC-UHFFFAOYSA-N 1 3 185.271 -0.468 50 0 in-vitro ABAAHO NC(=O)[C@H]1CCCN(CCC[NH3+])C1 19089351 169183080 /nfs/dbraw/zinc/18/30/80/169183080.db2.gz UBWWRWUDJJAJCY-QMMMGPOBSA-N 1 3 185.271 -0.468 50 0 in-vitro ABAAHO [NH3+]CCCN1CC[C@@H](O)C1 61710181 169183370 /nfs/dbraw/zinc/18/33/70/169183370.db2.gz NDZINGHRTXRLEX-SSDOTTSWSA-N 1 3 144.218 -0.598 50 0 in-vitro ABAAHO NCCC[NH2+]CCCO 19736847 169184274 /nfs/dbraw/zinc/18/42/74/169184274.db2.gz LJSUIIHXGIFTAO-UHFFFAOYSA-N 1 3 132.207 -0.693 50 0 ABAAHO [NH3+]CCCNCCCO 19736847 169184275 /nfs/dbraw/zinc/18/42/75/169184275.db2.gz LJSUIIHXGIFTAO-UHFFFAOYSA-N 1 3 132.207 -0.693 50 0 ABAAHO [NH3+]CCNC1CC1 19732656 169190502 /nfs/dbraw/zinc/19/05/02/169190502.db2.gz BUMRERJTUCBSQD-UHFFFAOYSA-N 1 3 100.165 -0.303 50 0 in-vitro ABAAHO NC[C@H](F)CC[NH3+] 5113467 169193616 /nfs/dbraw/zinc/19/36/16/169193616.db2.gz UXPDKSJKRZTDJT-SCSAIBSYSA-N 1 3 106.144 -0.368 50 0 ABAAHO NC[C@@H](F)CC[NH3+] 5113457 169194021 /nfs/dbraw/zinc/19/40/21/169194021.db2.gz UXPDKSJKRZTDJT-BYPYZUCNSA-N 1 3 106.144 -0.368 50 0 ABAAHO [NH3+]CC[C@@H]1CNCCO1 4202801 169194170 /nfs/dbraw/zinc/19/41/70/169194170.db2.gz IYAWBVSACPDZBW-ZCFIWIBFSA-N 1 3 130.191 -0.676 50 0 in-vitro ABAAHO [NH3+]CC[C@H]1CNCCO1 4202802 169195396 /nfs/dbraw/zinc/19/53/96/169195396.db2.gz IYAWBVSACPDZBW-LURJTMIESA-N 1 3 130.191 -0.676 50 0 in-vitro ABAAHO Nc1nc(CC[NH3+])c[nH]1 31475272 169196943 /nfs/dbraw/zinc/19/69/43/169196943.db2.gz PDWGQCUSLDPUFM-UHFFFAOYSA-N 1 3 126.163 -0.507 50 0 ABAAHO NC[C@@H](O)C[NH+]1CCCC1 19685110 169203413 /nfs/dbraw/zinc/20/34/13/169203413.db2.gz DEORKGOOAYZFNO-SSDOTTSWSA-N 1 3 144.218 -0.598 50 0 in-vitro ABAAHO [NH3+]C[C@@H](O)CN1CCCC1 19685110 169203415 /nfs/dbraw/zinc/20/34/15/169203415.db2.gz DEORKGOOAYZFNO-SSDOTTSWSA-N 1 3 144.218 -0.598 50 0 in-vitro ABAAHO N[C@H](C[NH3+])C1CC1 36884014 169203827 /nfs/dbraw/zinc/20/38/27/169203827.db2.gz HFFYPAUHJWQGKG-RXMQYKEDSA-N 1 3 100.165 -0.318 50 0 in-vitro ABAAHO NC[C@@H](O)C[NH+]1CCCCC1 19256268 169203909 /nfs/dbraw/zinc/20/39/09/169203909.db2.gz VOQTZJYNVJFIJW-MRVPVSSYSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO [NH3+]C[C@@H](O)CN1CCCCC1 19256268 169203910 /nfs/dbraw/zinc/20/39/10/169203910.db2.gz VOQTZJYNVJFIJW-MRVPVSSYSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO NC[C@@H]1CC[NH2+]C1 4682893 169207842 /nfs/dbraw/zinc/20/78/42/169207842.db2.gz OQCUGPQOZNYIMV-YFKPBYRVSA-N 1 3 100.165 -0.445 50 0 ABAAHO NC[C@@H]1CCC[NH2+]C1 2506576 169207992 /nfs/dbraw/zinc/20/79/92/169207992.db2.gz IPOVLZSJBYKHHU-LURJTMIESA-N 1 3 114.192 -0.055 50 0 in-vitro ABAAHO [NH3+]C[C@@H]1CCCNC1 2506576 169207994 /nfs/dbraw/zinc/20/79/94/169207994.db2.gz IPOVLZSJBYKHHU-LURJTMIESA-N 1 3 114.192 -0.055 50 0 in-vitro ABAAHO [NH3+]C[C@@H]1CCCN(CCO)C1 4384301 169208767 /nfs/dbraw/zinc/20/87/67/169208767.db2.gz MCPMDMYEWWAVSD-QMMMGPOBSA-N 1 3 158.245 -0.351 50 0 in-vitro ABAAHO [NH3+]C[C@@H]1CCN(CCO)C1 12404779 169208831 /nfs/dbraw/zinc/20/88/31/169208831.db2.gz OKAIJMCFJCHPPE-ZETCQYMHSA-N 1 3 144.218 -0.741 50 0 in-vitro ABAAHO [NH3+]C[C@@H]1CNCCC12OCCO2 95644178 169209355 /nfs/dbraw/zinc/20/93/55/169209355.db2.gz KUBWCLFVLBAPIE-SSDOTTSWSA-N 1 3 172.228 -0.702 50 0 ABAAHO NC[C@@H]1C[N@H+]2CCCN1CC2 76591253 169209401 /nfs/dbraw/zinc/20/94/01/169209401.db2.gz XHAUNLNGFVMFRR-MRVPVSSYSA-N 1 3 155.245 -0.665 50 0 in-vitro ABAAHO NC[C@@H]1C[N@@H+]2CCCN1CC2 76591253 169209402 /nfs/dbraw/zinc/20/94/02/169209402.db2.gz XHAUNLNGFVMFRR-MRVPVSSYSA-N 1 3 155.245 -0.665 50 0 in-vitro ABAAHO NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1 36092206 169209430 /nfs/dbraw/zinc/20/94/30/169209430.db2.gz JIAZNRIERWGWTE-JGVFFNPUSA-N 1 3 156.229 -0.192 50 0 in-vitro ABAAHO NC[C@@H]1C[N@H+]2CCC[C@H]2CO1 36092206 169209431 /nfs/dbraw/zinc/20/94/31/169209431.db2.gz JIAZNRIERWGWTE-JGVFFNPUSA-N 1 3 156.229 -0.192 50 0 in-vitro ABAAHO NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 32005776 169209580 /nfs/dbraw/zinc/20/95/80/169209580.db2.gz JIAZNRIERWGWTE-HTQZYQBOSA-N 1 3 156.229 -0.192 50 0 in-vitro ABAAHO NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1 32005776 169209581 /nfs/dbraw/zinc/20/95/81/169209581.db2.gz JIAZNRIERWGWTE-HTQZYQBOSA-N 1 3 156.229 -0.192 50 0 in-vitro ABAAHO N[C@@H](C[NH3+])C1CC1 36884015 169211675 /nfs/dbraw/zinc/21/16/75/169211675.db2.gz HFFYPAUHJWQGKG-YFKPBYRVSA-N 1 3 100.165 -0.318 50 0 in-vitro ABAAHO NC[C@H](O)C[NH+]1CCCC1 19685111 169213131 /nfs/dbraw/zinc/21/31/31/169213131.db2.gz DEORKGOOAYZFNO-ZETCQYMHSA-N 1 3 144.218 -0.598 50 0 in-vitro ABAAHO [NH3+]C[C@H](O)CN1CCCC1 19685111 169213132 /nfs/dbraw/zinc/21/31/32/169213132.db2.gz DEORKGOOAYZFNO-ZETCQYMHSA-N 1 3 144.218 -0.598 50 0 in-vitro ABAAHO NC[C@H](O)C[NH+]1CCCCC1 19256270 169213353 /nfs/dbraw/zinc/21/33/53/169213353.db2.gz VOQTZJYNVJFIJW-QMMMGPOBSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO [NH3+]C[C@H](O)CN1CCCCC1 19256270 169213354 /nfs/dbraw/zinc/21/33/54/169213354.db2.gz VOQTZJYNVJFIJW-QMMMGPOBSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO [NH3+]C[C@H]1CCCN(CCO)C1 4384300 169214600 /nfs/dbraw/zinc/21/46/00/169214600.db2.gz MCPMDMYEWWAVSD-MRVPVSSYSA-N 1 3 158.245 -0.351 50 0 in-vitro ABAAHO [NH3+]C[C@H]1CCN(CCO)C1 12404780 169216303 /nfs/dbraw/zinc/21/63/03/169216303.db2.gz OKAIJMCFJCHPPE-SSDOTTSWSA-N 1 3 144.218 -0.741 50 0 in-vitro ABAAHO NC[C@H]1CC[NH2+]C1 4682894 169216443 /nfs/dbraw/zinc/21/64/43/169216443.db2.gz OQCUGPQOZNYIMV-RXMQYKEDSA-N 1 3 100.165 -0.445 50 0 ABAAHO [NH3+][C@@H]1CCCN1 34266380 169251907 /nfs/dbraw/zinc/25/19/07/169251907.db2.gz IZBNHIWUATWXHK-BYPYZUCNSA-N 1 3 86.138 -0.345 50 0 ABAAHO [NH3+][C@@H]1CCCNC1 19361605 169252494 /nfs/dbraw/zinc/25/24/94/169252494.db2.gz PEUGKEHLRUVPAN-RXMQYKEDSA-N 1 3 100.165 -0.303 50 0 in-vitro ABAAHO [NH3+][C@H]1CCCN1 34266379 169272300 /nfs/dbraw/zinc/27/23/00/169272300.db2.gz IZBNHIWUATWXHK-SCSAIBSYSA-N 1 3 86.138 -0.345 50 0 ABAAHO [NH3+][C@H]1CCCNC1 19361607 169272874 /nfs/dbraw/zinc/27/28/74/169272874.db2.gz PEUGKEHLRUVPAN-YFKPBYRVSA-N 1 3 100.165 -0.303 50 0 in-vitro ABAAHO N[C@H]1C[C@H]([NH3+])C1 102200108 169278340 /nfs/dbraw/zinc/27/83/40/169278340.db2.gz UYLSVYARXBFEKV-ZXZARUISSA-N 1 3 86.138 -0.565 50 0 ABAAHO N[C@H]1C[C@@H]([NH3+])C1 102237416 169278587 /nfs/dbraw/zinc/27/85/87/169278587.db2.gz UYLSVYARXBFEKV-JPYJGEKTSA-N 1 3 86.138 -0.565 50 0 ABAAHO N[C@H]1[C@@H]2C[NH2+]C[C@H]12 104597840 169281588 /nfs/dbraw/zinc/28/15/88/169281588.db2.gz MNUHYQZBNHDABI-SCDXWVJYSA-N 1 3 98.149 -0.837 50 0 in-vitro ABAAHO NC[C@H]1C[N@H+]2CCCN1CC2 225388275 169216999 /nfs/dbraw/zinc/21/69/99/169216999.db2.gz XHAUNLNGFVMFRR-QMMMGPOBSA-N 1 3 155.245 -0.665 50 0 in-vitro ABAAHO NC[C@H]1C[N@@H+]2CCCN1CC2 225388275 169217000 /nfs/dbraw/zinc/21/70/00/169217000.db2.gz XHAUNLNGFVMFRR-QMMMGPOBSA-N 1 3 155.245 -0.665 50 0 in-vitro ABAAHO [NH3+]C[C@H]1CNCCC12OCCO2 95644177 169217192 /nfs/dbraw/zinc/21/71/92/169217192.db2.gz KUBWCLFVLBAPIE-ZETCQYMHSA-N 1 3 172.228 -0.702 50 0 ABAAHO NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1 32005779 169217675 /nfs/dbraw/zinc/21/76/75/169217675.db2.gz JIAZNRIERWGWTE-SFYZADRCSA-N 1 3 156.229 -0.192 50 0 in-vitro ABAAHO NC[C@H]1C[N@H+]2CCC[C@@H]2CO1 32005779 169217677 /nfs/dbraw/zinc/21/76/77/169217677.db2.gz JIAZNRIERWGWTE-SFYZADRCSA-N 1 3 156.229 -0.192 50 0 in-vitro ABAAHO NCC1(C[NH3+])CCOCC1 1846308 171003028 /nfs/dbraw/zinc/00/30/28/171003028.db2.gz HFAYPKGISTWLIZ-UHFFFAOYSA-N 1 3 144.218 -0.299 50 0 in-man ABAAHO [NH3+]C1CCNCC1 2381215 171005254 /nfs/dbraw/zinc/00/52/54/171005254.db2.gz BCIIMDOZSUCSEN-UHFFFAOYSA-N 1 3 100.165 -0.303 50 0 in-vitro ABAAHO NC1CC[NH2+]CC1 2381215 171005255 /nfs/dbraw/zinc/00/52/55/171005255.db2.gz BCIIMDOZSUCSEN-UHFFFAOYSA-N 1 3 100.165 -0.303 50 0 in-vitro ABAAHO CN(CCO)CCOCC[NH+](C)C 2567315 171007538 /nfs/dbraw/zinc/00/75/38/171007538.db2.gz NCUPDIHWMQEDPR-UHFFFAOYSA-N 1 3 190.287 -0.511 50 0 in-vitro ABAAHO CN1CCC(O)(C[NH3+])CC1 6677816 171020222 /nfs/dbraw/zinc/02/02/22/171020222.db2.gz JUHFGHWNBYGKCW-UHFFFAOYSA-N 1 3 144.218 -0.598 50 0 in-vitro ABAAHO CN1CCC(O)(CC[NH3+])CC1 19090876 171033428 /nfs/dbraw/zinc/03/34/28/171033428.db2.gz DXBAGIYZNRUVOM-UHFFFAOYSA-N 1 3 158.245 -0.208 50 0 in-vitro ABAAHO CN1CCC(N2CC[NH2+]CC2)CC1 19688606 171035019 /nfs/dbraw/zinc/03/50/19/171035019.db2.gz OHUMKYGINIODOY-UHFFFAOYSA-N 1 3 183.299 -0.014 50 0 in-vitro ABAAHO CN1CCC(N(C)C(=O)CC[NH3+])CC1 22215906 171042223 /nfs/dbraw/zinc/04/22/23/171042223.db2.gz VHDDBOJRMBYJGM-UHFFFAOYSA-N 1 3 199.298 -0.112 50 0 ABAAHO CN1CCC(N2C[C@H]([NH3+])CC2=O)CC1 35679554 171059253 /nfs/dbraw/zinc/05/92/53/171059253.db2.gz OTQQYNMIFNGVMZ-MRVPVSSYSA-N 1 3 197.282 -0.360 50 0 ABAAHO CN1CCC(N2C[C@@H]([NH3+])CC2=O)CC1 35679556 171059434 /nfs/dbraw/zinc/05/94/34/171059434.db2.gz OTQQYNMIFNGVMZ-QMMMGPOBSA-N 1 3 197.282 -0.360 50 0 ABAAHO NC1(C[NH3+])CCOCC1 36304943 171060420 /nfs/dbraw/zinc/06/04/20/171060420.db2.gz QASGCEYWUQMUCV-UHFFFAOYSA-N 1 3 130.191 -0.547 50 0 in-vitro ABAAHO C[NH+]1CCC(NC(=O)CN)CC1 37267593 171063273 /nfs/dbraw/zinc/06/32/73/171063273.db2.gz WKHFGQLWQPTVJR-UHFFFAOYSA-N 1 3 171.244 -0.845 50 0 ABAAHO CN1CCC([NH2+]CCN)CC1 37712284 171065235 /nfs/dbraw/zinc/06/52/35/171065235.db2.gz SINGLPBIGBATOH-UHFFFAOYSA-N 1 3 157.261 -0.371 50 0 ABAAHO NCC1C[NH2+]C1 38526282 171069965 /nfs/dbraw/zinc/06/99/65/171069965.db2.gz VMAXJDJIFGIBGH-UHFFFAOYSA-N 1 3 86.138 -0.836 50 0 in-vitro ABAAHO CN(C)CCOCC[NH3+] 39077984 171073618 /nfs/dbraw/zinc/07/36/18/171073618.db2.gz MIOZXHSALLZYTG-UHFFFAOYSA-N 1 3 132.207 -0.477 50 0 in-vitro ABAAHO CN1CCC[C@@H](N2CC[NH2+]CC2)C1 39114401 171075463 /nfs/dbraw/zinc/07/54/63/171075463.db2.gz HBGWJGMJKRYBLI-SNVBAGLBSA-N 1 3 183.299 -0.014 50 0 in-vitro ABAAHO NC1(C[NH3+])CCC1 39117991 171076251 /nfs/dbraw/zinc/07/62/51/171076251.db2.gz XCJMSKRFAJQWSS-UHFFFAOYSA-N 1 3 100.165 -0.174 50 0 in-vitro ABAAHO CN(C)CCO[C@@H]1CC[NH2+]C1 39381620 171078876 /nfs/dbraw/zinc/07/88/76/171078876.db2.gz JGUJECMONXPQGD-MRVPVSSYSA-N 1 3 158.245 -0.074 50 0 in-vitro ABAAHO CN1CCC(NC(N)=[NH2+])CC1 53278524 171098288 /nfs/dbraw/zinc/09/82/88/171098288.db2.gz FZJIXKGDTSBAQT-UHFFFAOYSA-N 1 3 156.233 -0.436 50 0 ABAAHO C1CNCC2(C1)C[NH2+]C2 59711726 171102309 /nfs/dbraw/zinc/10/23/09/171102309.db2.gz IQBNSQTZCBFXGL-UHFFFAOYSA-N 1 3 126.203 -0.041 50 0 ABAAHO C1C[NH2+]CC2(C1)CNC2 59711726 171102310 /nfs/dbraw/zinc/10/23/10/171102310.db2.gz IQBNSQTZCBFXGL-UHFFFAOYSA-N 1 3 126.203 -0.041 50 0 ABAAHO CN1CC(CC[NH3+])C1 82835598 171124902 /nfs/dbraw/zinc/12/49/02/171124902.db2.gz YGSQGWLRGUDBKG-UHFFFAOYSA-N 1 3 114.192 -0.103 50 0 in-vitro ABAAHO NC12CC([NH3+])(C1)C2 85345028 171132557 /nfs/dbraw/zinc/13/25/57/171132557.db2.gz QXAJEURIVBSWIL-UHFFFAOYSA-N 1 3 98.149 -0.421 50 0 in-vitro ABAAHO CN(C)CCO[C@H]1CC[NH2+]C1 39381621 171078807 /nfs/dbraw/zinc/07/88/07/171078807.db2.gz JGUJECMONXPQGD-QMMMGPOBSA-N 1 3 158.245 -0.074 50 0 in-vitro ABAAHO OCCNC1CC[NH2+]CC1 38040813 351478492 /nfs/dbraw/zinc/47/84/92/351478492.db2.gz VIKFGJBBIPPPKK-UHFFFAOYSA-N 1 3 144.218 -0.680 50 0 in-vitro ABAAHO OCC[NH2+]C1CCNCC1 38040813 351478493 /nfs/dbraw/zinc/47/84/93/351478493.db2.gz VIKFGJBBIPPPKK-UHFFFAOYSA-N 1 3 144.218 -0.680 50 0 in-vitro ABAAHO C[NH+](C)CCOC1CNC1 62809904 229147206 /nfs/dbraw/zinc/14/72/06/229147206.db2.gz USVPMVJKKQVSLU-UHFFFAOYSA-N 1 3 144.218 -0.464 50 0 ABAAHO CC(=O)SCC(CN)C[NH3+] 238126159 325631108 /nfs/dbraw/zinc/63/11/08/325631108.db2.gz AWSYDHCLQNKMAD-UHFFFAOYSA-N 1 3 162.258 -0.200 50 0 ABAAHO C[NH2+]CCCN 1586437 342949650 /nfs/dbraw/zinc/94/96/50/342949650.db2.gz QHJABUZHRJTCAR-UHFFFAOYSA-N 1 3 88.154 -0.445 50 0 in-vitro ABAAHO CNCCC[NH3+] 1586437 342949652 /nfs/dbraw/zinc/94/96/52/342949652.db2.gz QHJABUZHRJTCAR-UHFFFAOYSA-N 1 3 88.154 -0.445 50 0 in-vitro ABAAHO CN(C)CCC[NH3+] 1587811 342949691 /nfs/dbraw/zinc/94/96/91/342949691.db2.gz IUNMPGNGSSIWFP-UHFFFAOYSA-N 1 3 102.181 -0.103 50 0 in-vitro ABAAHO C[C@H]([NH3+])CCN 1683304 342958056 /nfs/dbraw/zinc/95/80/56/342958056.db2.gz RGTXVXDNHPWPHH-BYPYZUCNSA-N 1 3 88.154 -0.318 50 0 in-vitro ABAAHO CNCCC[NH2+]C 1744499 342963507 /nfs/dbraw/zinc/96/35/07/342963507.db2.gz UQUPIHHYKUEXQD-UHFFFAOYSA-N 1 3 102.181 -0.185 50 0 in-vitro ABAAHO C[NH2+]C1CCNCC1 2555313 342976330 /nfs/dbraw/zinc/97/63/30/342976330.db2.gz FHTGZDVYPCEHFQ-UHFFFAOYSA-N 1 3 114.192 -0.042 50 0 in-vitro ABAAHO CNC1CC[NH2+]CC1 2555313 342976332 /nfs/dbraw/zinc/97/63/32/342976332.db2.gz FHTGZDVYPCEHFQ-UHFFFAOYSA-N 1 3 114.192 -0.042 50 0 in-vitro ABAAHO CN1CC[C@H](C[NH3+])C1 2559669 342976466 /nfs/dbraw/zinc/97/64/66/342976466.db2.gz BAOBZCAXECCBQL-ZCFIWIBFSA-N 1 3 114.192 -0.103 50 0 in-vitro ABAAHO C[N@@H+]1CC[C@H](CN)C1 2559669 342976469 /nfs/dbraw/zinc/97/64/69/342976469.db2.gz BAOBZCAXECCBQL-ZCFIWIBFSA-N 1 3 114.192 -0.103 50 0 in-vitro ABAAHO C[N@H+]1CC[C@H](CN)C1 2559669 342976470 /nfs/dbraw/zinc/97/64/70/342976470.db2.gz BAOBZCAXECCBQL-ZCFIWIBFSA-N 1 3 114.192 -0.103 50 0 in-vitro ABAAHO C[NH+](C)CCCNCCC(N)=O 2565648 342977369 /nfs/dbraw/zinc/97/73/69/342977369.db2.gz NBANCPUCRZJYPJ-UHFFFAOYSA-N 1 3 173.260 -0.597 50 0 ABAAHO CN(C)CCNC(=O)C1CC[NH2+]CC1 4298663 342990521 /nfs/dbraw/zinc/99/05/21/342990521.db2.gz BQVGYEIUFWMNHH-UHFFFAOYSA-N 1 3 199.298 -0.336 50 0 in-vitro ABAAHO C[NH+](C)CCN1CCNCCC1=O 5878982 343009065 /nfs/dbraw/zinc/00/90/65/343009065.db2.gz NEYJQNBUBDIATQ-UHFFFAOYSA-N 1 3 185.271 -0.630 50 0 ABAAHO CN(C)CCNC(=O)[C@@H]1CCC[NH2+]1 11754374 343024551 /nfs/dbraw/zinc/02/45/51/343024551.db2.gz OGKWRFTWOUSVGZ-QMMMGPOBSA-N 1 3 185.271 -0.584 50 0 ABAAHO C[NH+](C)CCCNC(=O)CN 11956631 343027079 /nfs/dbraw/zinc/02/70/79/343027079.db2.gz ABVCONHESCROSS-UHFFFAOYSA-N 1 3 159.233 -0.987 50 0 ABAAHO C[C@H](N)C(=O)NCCC[NH+](C)C 11957371 343027505 /nfs/dbraw/zinc/02/75/05/343027505.db2.gz PXOFVQYXCAENBE-ZETCQYMHSA-N 1 3 173.260 -0.599 50 0 ABAAHO CN1CC[C@@H](C[NH3+])C1 12404775 343031070 /nfs/dbraw/zinc/03/10/70/343031070.db2.gz BAOBZCAXECCBQL-LURJTMIESA-N 1 3 114.192 -0.103 50 0 in-vitro ABAAHO C[N@@H+]1CC[C@@H](CN)C1 12404775 343031071 /nfs/dbraw/zinc/03/10/71/343031071.db2.gz BAOBZCAXECCBQL-LURJTMIESA-N 1 3 114.192 -0.103 50 0 in-vitro ABAAHO C[N@H+]1CC[C@@H](CN)C1 12404775 343031073 /nfs/dbraw/zinc/03/10/73/343031073.db2.gz BAOBZCAXECCBQL-LURJTMIESA-N 1 3 114.192 -0.103 50 0 in-vitro ABAAHO C[N@H+](CCO)C1CCNCC1 19091077 343050186 /nfs/dbraw/zinc/05/01/86/343050186.db2.gz JLIYHWHUFAHROT-UHFFFAOYSA-N 1 3 158.245 -0.338 50 0 in-vitro ABAAHO C[N@@H+](CCO)C1CCNCC1 19091077 343050188 /nfs/dbraw/zinc/05/01/88/343050188.db2.gz JLIYHWHUFAHROT-UHFFFAOYSA-N 1 3 158.245 -0.338 50 0 in-vitro ABAAHO C[NH+](C)CCN 19230124 343052017 /nfs/dbraw/zinc/05/20/17/343052017.db2.gz DILRJUIACXKSQE-UHFFFAOYSA-N 1 3 88.154 -0.493 50 0 in-vitro ABAAHO C[N@@H+]1CCCNCC1 19230146 343052199 /nfs/dbraw/zinc/05/21/99/343052199.db2.gz FXHRAKUEZPSMLJ-UHFFFAOYSA-N 1 3 114.192 -0.089 50 0 in-vitro ABAAHO C[N@H+]1CCCNCC1 19230146 343052201 /nfs/dbraw/zinc/05/22/01/343052201.db2.gz FXHRAKUEZPSMLJ-UHFFFAOYSA-N 1 3 114.192 -0.089 50 0 in-vitro ABAAHO CN1CCN(CCCC[NH3+])CC1 19269373 343052589 /nfs/dbraw/zinc/05/25/89/343052589.db2.gz NXKRSMDVDRFSBV-UHFFFAOYSA-N 1 3 171.288 -0.027 50 0 in-vitro ABAAHO CN(C)CCNC(=O)[C@H]1CCC[NH2+]1 19411158 343054402 /nfs/dbraw/zinc/05/44/02/343054402.db2.gz OGKWRFTWOUSVGZ-MRVPVSSYSA-N 1 3 185.271 -0.584 50 0 ABAAHO CN(C)CCNC(=O)[C@@H]1CCC[NH2+]C1 19411697 343054543 /nfs/dbraw/zinc/05/45/43/343054543.db2.gz WWUMLSAWZXIAKC-SECBINFHSA-N 1 3 199.298 -0.336 50 0 ABAAHO CN(C)CCNC(=O)[C@H]1CCCC[NH2+]1 19408502 343054547 /nfs/dbraw/zinc/05/45/47/343054547.db2.gz IMLLYZIVHRAGLK-SECBINFHSA-N 1 3 199.298 -0.194 50 0 ABAAHO CN(C)CCNC(=O)[C@H]1CCC[NH2+]C1 19411698 343054578 /nfs/dbraw/zinc/05/45/78/343054578.db2.gz WWUMLSAWZXIAKC-VIFPVBQESA-N 1 3 199.298 -0.336 50 0 ABAAHO CN(C)CCN1CC[C@@H](C[NH3+])C1 19470614 343055503 /nfs/dbraw/zinc/05/55/03/343055503.db2.gz UGPZYJIYGKMADR-VIFPVBQESA-N 1 3 171.288 -0.171 50 0 ABAAHO CN(C)CCN1CC[C@H](C[NH3+])C1 19470616 343055639 /nfs/dbraw/zinc/05/56/39/343055639.db2.gz UGPZYJIYGKMADR-SECBINFHSA-N 1 3 171.288 -0.171 50 0 ABAAHO CNCC(=O)NCCC[NH+](C)C 19505816 343056492 /nfs/dbraw/zinc/05/64/92/343056492.db2.gz ZZVJHSHBBBGDAD-UHFFFAOYSA-N 1 3 173.260 -0.726 50 0 ABAAHO C[NH2+]CC(=O)N(C)C1CCN(C)CC1 19502214 343056753 /nfs/dbraw/zinc/05/67/53/343056753.db2.gz JAJZQBPMEXUMAM-UHFFFAOYSA-N 1 3 199.298 -0.242 50 0 in-vitro ABAAHO C[NH+](C)CCCNC(=O)C(C)(C)N 19672359 343057995 /nfs/dbraw/zinc/05/79/95/343057995.db2.gz ZLTBGCQUKZJWLU-UHFFFAOYSA-N 1 3 187.287 -0.208 50 0 ABAAHO CN(C)CCNC(=O)C(C)(C)[NH3+] 19672355 343058138 /nfs/dbraw/zinc/05/81/38/343058138.db2.gz ZWBOQQBDLDVJPM-UHFFFAOYSA-N 1 3 173.260 -0.599 50 0 ABAAHO CC(C)N1CCN(CC[NH3+])CC1 19688072 343058648 /nfs/dbraw/zinc/05/86/48/343058648.db2.gz AIGDWIXUUOVPGQ-UHFFFAOYSA-N 1 3 171.288 -0.029 50 0 in-vitro ABAAHO C[N@@H+]1CC[C@H](N)C1 19737037 343059804 /nfs/dbraw/zinc/05/98/04/343059804.db2.gz UNHOPMIDKWXFMF-YFKPBYRVSA-N 1 3 100.165 -0.351 50 0 in-vitro ABAAHO C[N@H+]1CC[C@H](N)C1 19737037 343059806 /nfs/dbraw/zinc/05/98/06/343059806.db2.gz UNHOPMIDKWXFMF-YFKPBYRVSA-N 1 3 100.165 -0.351 50 0 in-vitro ABAAHO C[NH2+]CCCNCCCO 19737007 343059936 /nfs/dbraw/zinc/05/99/36/343059936.db2.gz MACUIIDPQRMQQL-UHFFFAOYSA-N 1 3 146.234 -0.432 50 0 ABAAHO C[N@@H+]1CC[C@@H](N)C1 19737036 343060023 /nfs/dbraw/zinc/06/00/23/343060023.db2.gz UNHOPMIDKWXFMF-RXMQYKEDSA-N 1 3 100.165 -0.351 50 0 in-vitro ABAAHO C[N@H+]1CC[C@@H](N)C1 19737036 343060024 /nfs/dbraw/zinc/06/00/24/343060024.db2.gz UNHOPMIDKWXFMF-RXMQYKEDSA-N 1 3 100.165 -0.351 50 0 in-vitro ABAAHO CN(C)CCN1CC[NH2+]CC1 19818808 343061597 /nfs/dbraw/zinc/06/15/97/343061597.db2.gz LGDNSGSJKBIVFG-UHFFFAOYSA-N 1 3 157.261 -0.547 50 0 in-vitro ABAAHO CN(C)CCN(C)CCC[NH3+] 19834706 343061956 /nfs/dbraw/zinc/06/19/56/343061956.db2.gz IZUBSJKGMRQKIC-UHFFFAOYSA-N 1 3 159.277 -0.171 50 0 in-vitro ABAAHO CN(C)C(=O)CN1CCC(C[NH3+])CC1 19843237 343062165 /nfs/dbraw/zinc/06/21/65/343062165.db2.gz TYXUQMHMWWACRU-UHFFFAOYSA-N 1 3 199.298 -0.255 50 0 ABAAHO CCCN1CCN(CC[NH3+])CC1 19933467 343064452 /nfs/dbraw/zinc/06/44/52/343064452.db2.gz ATEODQJDWRKKOG-UHFFFAOYSA-N 1 3 171.288 -0.027 50 0 ABAAHO CN1CCCN(CC[NH3+])CC1 20217605 343069538 /nfs/dbraw/zinc/06/95/38/343069538.db2.gz DDYKTHJBSBIWNR-UHFFFAOYSA-N 1 3 157.261 -0.417 50 0 in-vitro ABAAHO CN1CCCN(CCC[NH3+])CC1 20217606 343069574 /nfs/dbraw/zinc/06/95/74/343069574.db2.gz VRSWRZBNEHRBSL-UHFFFAOYSA-N 1 3 171.288 -0.027 50 0 in-vitro ABAAHO CN(C)CCN1CCN(C(N)=[NH2+])CC1 20231052 343070036 /nfs/dbraw/zinc/07/00/36/343070036.db2.gz FWEIZDLDNKUDRG-UHFFFAOYSA-N 1 3 199.302 -0.941 50 0 ABAAHO CN(C)CCN1CCC([NH3+])CC1 22143915 343079442 /nfs/dbraw/zinc/07/94/42/343079442.db2.gz AZYRNUFWKGIZLZ-UHFFFAOYSA-N 1 3 171.288 -0.029 50 0 ABAAHO CN1CC2C[NH+](C)CC(C1)C2=O 32195815 343100517 /nfs/dbraw/zinc/10/05/17/343100517.db2.gz CWRKZBVVWVRVMS-UHFFFAOYSA-N 1 3 168.240 -0.321 50 0 ABAAHO CC(CN)C[NH3+] 34305961 343116122 /nfs/dbraw/zinc/11/61/22/343116122.db2.gz BDXGMDGYOIWKIF-UHFFFAOYSA-N 1 3 88.154 -0.460 50 0 in-vitro ABAAHO CCC(CN)C[NH3+] 34305962 343115993 /nfs/dbraw/zinc/11/59/93/343115993.db2.gz GLXTZKCNKVYLPF-UHFFFAOYSA-N 1 3 102.181 -0.070 50 0 in-vitro ABAAHO C[C@H]1NC(=N)NC(N(C)C)=[NH+]1 34380901 343117707 /nfs/dbraw/zinc/11/77/07/343117707.db2.gz GFICWFZTBXUVIG-BYPYZUCNSA-N 1 3 155.205 -0.832 50 0 ABAAHO CC[C@H](N)C[NH3+] 38644404 343189600 /nfs/dbraw/zinc/18/96/00/343189600.db2.gz ULEAQRIQMIQDPJ-BYPYZUCNSA-N 1 3 88.154 -0.318 50 0 ABAAHO CC(C)[C@@H](N)C[NH3+] 38644415 343189780 /nfs/dbraw/zinc/18/97/80/343189780.db2.gz JUGFAVYVWUFUCN-YFKPBYRVSA-N 1 3 102.181 -0.072 50 0 in-vitro ABAAHO CC[C@@H](N)C[NH3+] 38644408 343189955 /nfs/dbraw/zinc/18/99/55/343189955.db2.gz ULEAQRIQMIQDPJ-SCSAIBSYSA-N 1 3 88.154 -0.318 50 0 ABAAHO CC(C)[C@H](N)C[NH3+] 38644412 343189962 /nfs/dbraw/zinc/18/99/62/343189962.db2.gz JUGFAVYVWUFUCN-RXMQYKEDSA-N 1 3 102.181 -0.072 50 0 in-vitro ABAAHO CC1(CN)C[NH2+]C1 38864192 343191569 /nfs/dbraw/zinc/19/15/69/343191569.db2.gz LCRGNSQMMQEGPA-UHFFFAOYSA-N 1 3 100.165 -0.445 50 0 in-vitro ABAAHO CN1CCN2CC[NH2+]C[C@@H]2C1 39113443 343199453 /nfs/dbraw/zinc/19/94/53/343199453.db2.gz COECZYAXFDJEEV-MRVPVSSYSA-N 1 3 155.245 -0.794 50 0 in-vitro ABAAHO CN1CCC[C@H](N2CC[NH2+]CC2)C1 39114400 343200968 /nfs/dbraw/zinc/20/09/68/343200968.db2.gz HBGWJGMJKRYBLI-JTQLQIEISA-N 1 3 183.299 -0.014 50 0 in-vitro ABAAHO C[N@@H+]1C[C@@H]2C[C@H](C1)C2N 47845150 343273288 /nfs/dbraw/zinc/27/32/88/343273288.db2.gz VBRGCOXFBWLERV-MEKDEQNOSA-N 1 3 126.203 -0.105 50 0 ABAAHO C[N@H+]1C[C@@H]2C[C@H](C1)C2N 47845150 343273291 /nfs/dbraw/zinc/27/32/91/343273291.db2.gz VBRGCOXFBWLERV-MEKDEQNOSA-N 1 3 126.203 -0.105 50 0 ABAAHO C[C@H]([NH3+])C(=O)NCCN1CCCCC1 49575440 343276048 /nfs/dbraw/zinc/27/60/48/343276048.db2.gz ZQGMBDFNUBPXHP-VIFPVBQESA-N 1 3 199.298 -0.064 50 0 ABAAHO CN1CCC[C@H](CNC(N)=[NH2+])C1 52035704 343298098 /nfs/dbraw/zinc/29/80/98/343298098.db2.gz IJRDIXHQDHCVJP-SSDOTTSWSA-N 1 3 170.260 -0.189 50 0 ABAAHO C[C@H](CCN(C)C)NC(N)=[NH2+] 52036136 343298502 /nfs/dbraw/zinc/29/85/02/343298502.db2.gz SBVOTXRJIUUKAE-ZCFIWIBFSA-N 1 3 158.249 -0.190 50 0 ABAAHO C[N@H+]1CC[C@@](O)(CN)C1 61991773 343369492 /nfs/dbraw/zinc/36/94/92/343369492.db2.gz BNSONRNXBPIZQM-ZCFIWIBFSA-N 1 3 130.191 -0.988 50 0 in-vitro ABAAHO CN1CCCN(C2C[NH2+]C2)CC1 54931392 343331101 /nfs/dbraw/zinc/33/11/01/343331101.db2.gz NMXSRRFUWFXUJW-UHFFFAOYSA-N 1 3 169.272 -0.404 50 0 ABAAHO C[NH+](C)C[C@@H]1CNCCOC1 54956972 343332152 /nfs/dbraw/zinc/33/21/52/343332152.db2.gz MJCLSQRYBITXKF-QMMMGPOBSA-N 1 3 158.245 -0.216 50 0 ABAAHO C[NH+](C)C[C@H]1CNCCOC1 54956974 343332201 /nfs/dbraw/zinc/33/22/01/343332201.db2.gz MJCLSQRYBITXKF-MRVPVSSYSA-N 1 3 158.245 -0.216 50 0 ABAAHO C[N@@H+]1CC[C@@](O)(CN)C1 61991773 343369491 /nfs/dbraw/zinc/36/94/91/343369491.db2.gz BNSONRNXBPIZQM-ZCFIWIBFSA-N 1 3 130.191 -0.988 50 0 in-vitro ABAAHO CN1CC[C@](O)(C[NH3+])C1 61991772 343369415 /nfs/dbraw/zinc/36/94/15/343369415.db2.gz BNSONRNXBPIZQM-LURJTMIESA-N 1 3 130.191 -0.988 50 0 in-vitro ABAAHO C[N@@H+]1CC[C@](O)(CN)C1 61991772 343369416 /nfs/dbraw/zinc/36/94/16/343369416.db2.gz BNSONRNXBPIZQM-LURJTMIESA-N 1 3 130.191 -0.988 50 0 in-vitro ABAAHO C[N@H+]1CC[C@](O)(CN)C1 61991772 343369418 /nfs/dbraw/zinc/36/94/18/343369418.db2.gz BNSONRNXBPIZQM-LURJTMIESA-N 1 3 130.191 -0.988 50 0 in-vitro ABAAHO CN1CC[C@@](O)(C[NH3+])C1 61991773 343369489 /nfs/dbraw/zinc/36/94/89/343369489.db2.gz BNSONRNXBPIZQM-ZCFIWIBFSA-N 1 3 130.191 -0.988 50 0 in-vitro ABAAHO C[NH+](C)C[C@]1(O)CCCNC1 67425195 343410782 /nfs/dbraw/zinc/41/07/82/343410782.db2.gz PFNNMDIHGDEFDN-QMMMGPOBSA-N 1 3 158.245 -0.338 50 0 in-vitro ABAAHO C[NH+](C)C[C@@]1(O)CCCNC1 67425196 343410857 /nfs/dbraw/zinc/41/08/57/343410857.db2.gz PFNNMDIHGDEFDN-MRVPVSSYSA-N 1 3 158.245 -0.338 50 0 in-vitro ABAAHO C[C@H]1CCNC[C@H]1[NH3+] 68577498 343411610 /nfs/dbraw/zinc/41/16/10/343411610.db2.gz WAVKYGIWXZBFIE-NTSWFWBYSA-N 1 3 114.192 -0.057 50 0 ABAAHO C[C@H]1CCNC[C@@H]1[NH3+] 68577495 343411740 /nfs/dbraw/zinc/41/17/40/343411740.db2.gz WAVKYGIWXZBFIE-WDSKDSINSA-N 1 3 114.192 -0.057 50 0 ABAAHO C[NH+](C)C[C@](C)(O)CN 82164875 343595827 /nfs/dbraw/zinc/59/58/27/343595827.db2.gz RVVWAUIOBTWDNB-ZCFIWIBFSA-N 1 3 132.207 -0.742 50 0 in-vitro ABAAHO C[NH+](C)C[C@@](C)(O)CN 82164879 343595961 /nfs/dbraw/zinc/59/59/61/343595961.db2.gz RVVWAUIOBTWDNB-LURJTMIESA-N 1 3 132.207 -0.742 50 0 in-vitro ABAAHO CN1CCN(CC[NH3+])CC1(C)C 82477433 343605273 /nfs/dbraw/zinc/60/52/73/343605273.db2.gz QGDXSTUNWAZMAF-UHFFFAOYSA-N 1 3 171.288 -0.029 50 0 in-vitro ABAAHO C[NH+](C)CC[C@@H]1CNCCO1 82850024 343613895 /nfs/dbraw/zinc/61/38/95/343613895.db2.gz SCCKLZFUPCRHBV-MRVPVSSYSA-N 1 3 158.245 -0.074 50 0 ABAAHO C[NH+](C)CC[C@H]1CNCCO1 82850025 343614185 /nfs/dbraw/zinc/61/41/85/343614185.db2.gz SCCKLZFUPCRHBV-QMMMGPOBSA-N 1 3 158.245 -0.074 50 0 ABAAHO CN(C)CCc1noc(CC[NH3+])n1 82877132 343615175 /nfs/dbraw/zinc/61/51/75/343615175.db2.gz PUBRILYSFHJJBH-UHFFFAOYSA-N 1 3 184.243 -0.325 50 0 ABAAHO [NH3+]C1CC(N2CC[C@H](O)C2)C1 87653493 343662835 /nfs/dbraw/zinc/66/28/35/343662835.db2.gz NEOFBHVWVDEKPH-RRQHEKLDSA-N 1 3 156.229 -0.457 50 0 ABAAHO C[C@H]1CNC[C@H]([NH3+])C1 87041055 343657413 /nfs/dbraw/zinc/65/74/13/343657413.db2.gz PQOHPULQDOKUOG-PHDIDXHHSA-N 1 3 114.192 -0.057 50 0 in-vitro ABAAHO C[C@H]1CNC[C@@H]([NH3+])C1 87041051 343657543 /nfs/dbraw/zinc/65/75/43/343657543.db2.gz PQOHPULQDOKUOG-RITPCOANSA-N 1 3 114.192 -0.057 50 0 in-vitro ABAAHO COC[C@@H]1CNCC[N@H+](C)C1 141635707 344007266 /nfs/dbraw/zinc/00/72/66/344007266.db2.gz LWVUAOZKJOFDKU-MRVPVSSYSA-N 1 3 158.245 -0.216 50 0 ABAAHO COC[C@@H]1CNCC[N@@H+](C)C1 141635707 344007268 /nfs/dbraw/zinc/00/72/68/344007268.db2.gz LWVUAOZKJOFDKU-MRVPVSSYSA-N 1 3 158.245 -0.216 50 0 ABAAHO COC[C@H]1CNCC[N@H+](C)C1 141635939 344007365 /nfs/dbraw/zinc/00/73/65/344007365.db2.gz LWVUAOZKJOFDKU-QMMMGPOBSA-N 1 3 158.245 -0.216 50 0 ABAAHO COC[C@H]1CNCC[N@@H+](C)C1 141635939 344007368 /nfs/dbraw/zinc/00/73/68/344007368.db2.gz LWVUAOZKJOFDKU-QMMMGPOBSA-N 1 3 158.245 -0.216 50 0 ABAAHO C[N@@H+]1C[C@H]2[C@@H](N)[C@H]2C1 146337143 344040083 /nfs/dbraw/zinc/04/00/83/344040083.db2.gz YSRSYYHGSQMAFV-FPFOFBBKSA-N 1 3 112.176 -0.495 50 0 in-vitro ABAAHO C[N@H+]1C[C@H]2[C@@H](N)[C@H]2C1 146337143 344040084 /nfs/dbraw/zinc/04/00/84/344040084.db2.gz YSRSYYHGSQMAFV-FPFOFBBKSA-N 1 3 112.176 -0.495 50 0 in-vitro ABAAHO CN1CCN2CC[NH2+]C[C@H]2C1 252444322 344897126 /nfs/dbraw/zinc/89/71/26/344897126.db2.gz COECZYAXFDJEEV-QMMMGPOBSA-N 1 3 155.245 -0.794 50 0 in-vitro ABAAHO CN1CCC(=N)N2CC[NH+]=C12 3075396 351315639 /nfs/dbraw/zinc/31/56/39/351315639.db2.gz QFOSWZIUPHQBRK-UHFFFAOYSA-N 1 3 152.201 -0.029 50 0 ABAAHO CC(C)(N)C[NH3+] 19366925 351389464 /nfs/dbraw/zinc/38/94/64/351389464.db2.gz OPCJOXGBLDJWRM-UHFFFAOYSA-N 1 3 88.154 -0.318 50 0 in-vitro ABAAHO C[C@@H]1NC(=N)NC(N(C)C)=[NH+]1 34380900 351439850 /nfs/dbraw/zinc/43/98/50/351439850.db2.gz GFICWFZTBXUVIG-SCSAIBSYSA-N 1 3 155.205 -0.832 50 0 investigational ABAAHO O[C@@H]1CCN(C2CC[NH2+]CC2)C1 42783289 351525140 /nfs/dbraw/zinc/52/51/40/351525140.db2.gz YOPJIBNHTGRIKM-SECBINFHSA-N 1 3 170.256 -0.195 50 0 ABAAHO O[C@@H]1CC[N@@H+](C2CCNCC2)C1 42783289 351525145 /nfs/dbraw/zinc/52/51/45/351525145.db2.gz YOPJIBNHTGRIKM-SECBINFHSA-N 1 3 170.256 -0.195 50 0 ABAAHO O[C@@H]1CC[N@H+](C2CCNCC2)C1 42783289 351525147 /nfs/dbraw/zinc/52/51/47/351525147.db2.gz YOPJIBNHTGRIKM-SECBINFHSA-N 1 3 170.256 -0.195 50 0 ABAAHO O[C@H]1CCN(C[C@H]2CC[NH2+]C2)C1 42783400 351525223 /nfs/dbraw/zinc/52/52/23/351525223.db2.gz KWBXJSCBVYWARV-IUCAKERBSA-N 1 3 170.256 -0.338 50 0 in-vitro ABAAHO O[C@H]1CCN(C2CC[NH2+]CC2)C1 42783288 351525543 /nfs/dbraw/zinc/52/55/43/351525543.db2.gz YOPJIBNHTGRIKM-VIFPVBQESA-N 1 3 170.256 -0.195 50 0 ABAAHO O[C@H]1CC[N@@H+](C2CCNCC2)C1 42783288 351525546 /nfs/dbraw/zinc/52/55/46/351525546.db2.gz YOPJIBNHTGRIKM-VIFPVBQESA-N 1 3 170.256 -0.195 50 0 ABAAHO O[C@H]1CC[N@H+](C2CCNCC2)C1 42783288 351525548 /nfs/dbraw/zinc/52/55/48/351525548.db2.gz YOPJIBNHTGRIKM-VIFPVBQESA-N 1 3 170.256 -0.195 50 0 ABAAHO O[C@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 42783399 351525576 /nfs/dbraw/zinc/52/55/76/351525576.db2.gz KWBXJSCBVYWARV-BDAKNGLRSA-N 1 3 170.256 -0.338 50 0 in-vitro ABAAHO CCO[C@@H](CN)C[NH+](C)C 62739394 351589937 /nfs/dbraw/zinc/58/99/37/351589937.db2.gz SVPPLRARFDBPGQ-ZETCQYMHSA-N 1 3 146.234 -0.088 50 0 ABAAHO CCO[C@H](CN)C[NH+](C)C 62739395 351590027 /nfs/dbraw/zinc/59/00/27/351590027.db2.gz SVPPLRARFDBPGQ-SSDOTTSWSA-N 1 3 146.234 -0.088 50 0 ABAAHO C[C@@H]1CCNC[C@@H]1[NH3+] 68577493 351595748 /nfs/dbraw/zinc/59/57/48/351595748.db2.gz WAVKYGIWXZBFIE-RITPCOANSA-N 1 3 114.192 -0.057 50 0 ABAAHO C[C@@H]1CCNC[C@H]1[NH3+] 68577496 351595702 /nfs/dbraw/zinc/59/57/02/351595702.db2.gz WAVKYGIWXZBFIE-PHDIDXHHSA-N 1 3 114.192 -0.057 50 0 in-vitro ABAAHO C[C@@H]1CNC[C@H]([NH3+])C1 87041057 351658451 /nfs/dbraw/zinc/65/84/51/351658451.db2.gz PQOHPULQDOKUOG-NTSWFWBYSA-N 1 3 114.192 -0.057 50 0 in-vitro ABAAHO C[C@@H]1CNC[C@@H]([NH3+])C1 87041052 351658729 /nfs/dbraw/zinc/65/87/29/351658729.db2.gz PQOHPULQDOKUOG-WDSKDSINSA-N 1 3 114.192 -0.057 50 0 in-vitro ABAAHO C[N@@H+]1C[C@H]2[C@H](N)[C@H]2C1 100058831 351688613 /nfs/dbraw/zinc/68/86/13/351688613.db2.gz YSRSYYHGSQMAFV-FMCRUOTFSA-N 1 3 112.176 -0.495 50 0 in-vitro ABAAHO C[N@H+]1C[C@H]2[C@H](N)[C@H]2C1 100058831 351688615 /nfs/dbraw/zinc/68/86/15/351688615.db2.gz YSRSYYHGSQMAFV-FMCRUOTFSA-N 1 3 112.176 -0.495 50 0 in-vitro ABAAHO O[C@@H]1CCN(C[C@H]2CC[NH2+]C2)C1 100350093 351695025 /nfs/dbraw/zinc/69/50/25/351695025.db2.gz KWBXJSCBVYWARV-DTWKUNHWSA-N 1 3 170.256 -0.338 50 0 in-vitro ABAAHO O[C@@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 100464905 351697178 /nfs/dbraw/zinc/69/71/78/351697178.db2.gz KWBXJSCBVYWARV-RKDXNWHRSA-N 1 3 170.256 -0.338 50 0 in-vitro ABAAHO NC[C@H]1C[N@@H+]2CC3CC2(CO1)C3 521399459 375540050 /nfs/dbraw/zinc/54/00/50/375540050.db2.gz QDXAVRONVWFXQW-MGURRDGZSA-N 1 3 168.240 -0.192 50 0 ABAAHO NC[C@H]1C[N@H+]2CC3CC2(CO1)C3 521399459 375540053 /nfs/dbraw/zinc/54/00/53/375540053.db2.gz QDXAVRONVWFXQW-MGURRDGZSA-N 1 3 168.240 -0.192 50 0 ABAAHO NC[C@@H]1C[N@@H+]2CC3CC2(CO1)C3 521399461 375540505 /nfs/dbraw/zinc/54/05/05/375540505.db2.gz QDXAVRONVWFXQW-QJAFJHJLSA-N 1 3 168.240 -0.192 50 0 ABAAHO NC[C@@H]1C[N@H+]2CC3CC2(CO1)C3 521399461 375540508 /nfs/dbraw/zinc/54/05/08/375540508.db2.gz QDXAVRONVWFXQW-QJAFJHJLSA-N 1 3 168.240 -0.192 50 0 ABAAHO COC[C@H]([NH3+])C1(O)CCN(C)CC1 958528632 630063441 /nfs/dbraw/zinc/06/34/41/630063441.db2.gz XSHJJEMDDHERLO-QMMMGPOBSA-N 1 3 188.271 -0.583 50 0 ABAAHO COC[C@@H]([NH3+])C1(O)CCN(C)CC1 958528631 630063974 /nfs/dbraw/zinc/06/39/74/630063974.db2.gz XSHJJEMDDHERLO-MRVPVSSYSA-N 1 3 188.271 -0.583 50 0 ABAAHO CN1CC[C@@H](C(N)=[NH2+])C1 211298549 630075581 /nfs/dbraw/zinc/07/55/81/630075581.db2.gz IULNEQSBYOYSBP-RXMQYKEDSA-N 1 3 127.191 -0.126 50 0 ABAAHO CC[C@@H]([NH3+])[C@]1(O)CCN(C)C1 958528855 631164381 /nfs/dbraw/zinc/16/43/81/631164381.db2.gz WQDPNHDEMDJUSP-SFYZADRCSA-N 1 3 158.245 -0.210 50 0 ABAAHO CC[C@H]([NH3+])[C@]1(O)CCN(C)C1 958528856 631164627 /nfs/dbraw/zinc/16/46/27/631164627.db2.gz WQDPNHDEMDJUSP-YUMQZZPRSA-N 1 3 158.245 -0.210 50 0 ABAAHO CC[C@H]([NH3+])[C@@]1(O)CCN(C)C1 958528854 631164666 /nfs/dbraw/zinc/16/46/66/631164666.db2.gz WQDPNHDEMDJUSP-JGVFFNPUSA-N 1 3 158.245 -0.210 50 0 ABAAHO CC[C@@H]([NH3+])[C@@]1(O)CCN(C)C1 958528853 631164708 /nfs/dbraw/zinc/16/47/08/631164708.db2.gz WQDPNHDEMDJUSP-HTQZYQBOSA-N 1 3 158.245 -0.210 50 0 ABAAHO C1CNC(C2C[NH2+]C2)=N1 685944670 537813754 /nfs/dbraw/zinc/81/37/54/537813754.db2.gz MQSSJIIQNHAXOR-UHFFFAOYSA-N 1 3 125.175 -0.793 50 0 ABAAHO CN1CC[C@H](C(N)=[NH2+])C1 84298158 537905923 /nfs/dbraw/zinc/90/59/23/537905923.db2.gz IULNEQSBYOYSBP-YFKPBYRVSA-N 1 3 127.191 -0.126 50 0 ABAAHO CCOC(=O)C12CNCC1C[NH2+]C2 114864403 674078106 /nfs/dbraw/zinc/07/81/06/674078106.db2.gz GBFBZKZBDOMPDH-UHFFFAOYSA-N 1 3 184.239 -0.642 50 0 in-vitro ABAAHO CN1CCNCC[NH2+]CC1 104595287 573052016 /nfs/dbraw/zinc/05/20/16/573052016.db2.gz NUPGMEYEZNUVEF-UHFFFAOYSA-N 1 3 143.234 -0.889 50 0 ABAAHO CC(C)([NH3+])C1=NCCN1 104653403 573123905 /nfs/dbraw/zinc/12/39/05/573123905.db2.gz WOCSROBZETXEHI-UHFFFAOYSA-N 1 3 127.191 -0.275 50 0 ABAAHO O[C@@]1(CN2CCCC2)CC[NH2+]C1 147395773 486954730 /nfs/dbraw/zinc/95/47/30/486954730.db2.gz UWLDLJLDBFRFMO-VIFPVBQESA-N 1 3 170.256 -0.193 50 0 ABAAHO O[C@]1(CN2CCCC2)CC[NH2+]C1 147395962 486955174 /nfs/dbraw/zinc/95/51/74/486955174.db2.gz UWLDLJLDBFRFMO-SECBINFHSA-N 1 3 170.256 -0.193 50 0 ABAAHO