smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H]([NH3+])C1(O)CC[NH2+]CC1 958527926 698189847 /nfs/dbraw/zinc/18/98/47/698189847.db2.gz IQIMJYPVVVRILD-ZETCQYMHSA-N 2 0 174.244 -0.925 50 0 ABAARP COC[C@@H]([NH3+])C1(O)CC[NH2+]CC1 958527925 698190003 /nfs/dbraw/zinc/19/00/03/698190003.db2.gz IQIMJYPVVVRILD-SSDOTTSWSA-N 2 0 174.244 -0.925 50 0 ABAARP Cc1cc(N2CC[NH2+]CC2)nc(N)[nH+]1 15418419 132183947 /nfs/dbraw/zinc/18/39/47/132183947.db2.gz JVBXKKVXYCSITR-UHFFFAOYSA-N 2 0 193.254 -0.223 50 0 in-vitro ABAARP [NH3+]Cc1ccnc(N2CC[NH2+]CC2)c1 20357684 132185450 /nfs/dbraw/zinc/18/54/50/132185450.db2.gz NHSFGBISGFBUJU-UHFFFAOYSA-N 2 0 192.266 -0.050 50 0 ABAARP [NH3+]Cc1cccnc1N1CC[NH2+]CC1 44248729 132191361 /nfs/dbraw/zinc/19/13/61/132191361.db2.gz NPBXUHDRQDCADB-UHFFFAOYSA-N 2 0 192.266 -0.050 50 0 in-vitro ABAARP [NH3+]C/C=C/C[NH3+] 5112522 136407478 /nfs/dbraw/zinc/40/74/78/136407478.db2.gz FPYGTMVTDDBHRP-OWOJBTEDSA-N 2 0 86.138 -0.540 50 0 in-vitro ABAARP [NH3+]CC1CC[NH2+]CC1 157589 342929293 /nfs/dbraw/zinc/92/92/93/342929293.db2.gz LTEKQAPRXFBRNN-UHFFFAOYSA-N 2 0 114.192 -0.055 50 0 ABAARP C[NH2+]CCCC[NH3+] 1529509 342946593 /nfs/dbraw/zinc/94/65/93/342946593.db2.gz RMIVMBYMDISYFZ-UHFFFAOYSA-N 2 0 102.181 -0.055 50 0 endogenous,in-man ABAARP C[C@H]([NH3+])C(=O)NCC[NH+](C)C 1576577 342948566 /nfs/dbraw/zinc/94/85/66/342948566.db2.gz AMNOWWABRXGCPA-LURJTMIESA-N 2 0 159.233 -0.989 50 0 in-vitro ABAARP CN(C)CCNC(N)=[NH2+] 2019315 342966849 /nfs/dbraw/zinc/96/68/49/342966849.db2.gz JKCZLILBALEVRB-UHFFFAOYSA-N 2 0 130.195 -0.969 50 0 ABAARP C[C@H]([NH3+])C(=O)NCCC[NH+](C)C 11957371 343027502 /nfs/dbraw/zinc/02/75/02/343027502.db2.gz PXOFVQYXCAENBE-ZETCQYMHSA-N 2 0 173.260 -0.599 50 0 ABAARP C[NH+](C)CCCNC(=O)[C@H]1CCC[NH2+]1 19409259 343054471 /nfs/dbraw/zinc/05/44/71/343054471.db2.gz MAODZZSCMZSCNP-SECBINFHSA-N 2 0 199.298 -0.194 50 0 ABAARP C[NH+](C)CCNC(=O)[C@@H]1CCC[NH2+]C1 19411697 343054540 /nfs/dbraw/zinc/05/45/40/343054540.db2.gz WWUMLSAWZXIAKC-SECBINFHSA-N 2 0 199.298 -0.336 50 0 ABAARP C[NH+]1CCN(C(C)(C)C[NH3+])CC1 19735723 343059544 /nfs/dbraw/zinc/05/95/44/343059544.db2.gz IHYRJCIGQGABMW-UHFFFAOYSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[NH2+]CCC[NH2+]CCOC 19736997 343060028 /nfs/dbraw/zinc/06/00/28/343060028.db2.gz SKCXLSWESJGFLU-UHFFFAOYSA-N 2 0 146.234 -0.168 50 0 ABAARP C[NH2+]CCN1CC[NH+](C)CC1 23093809 343083394 /nfs/dbraw/zinc/08/33/94/343083394.db2.gz LZEBHQQBLHMJOG-UHFFFAOYSA-N 2 0 157.261 -0.547 50 0 in-vitro ABAARP C[C@]1(C[NH3+])CC[NH2+]C1 34255585 343114887 /nfs/dbraw/zinc/11/48/87/343114887.db2.gz APRDXQSALZYCME-ZCFIWIBFSA-N 2 0 114.192 -0.055 50 0 in-vitro ABAARP C[NH+](C)C[C@]1(O)CC[NH2+]C1 34321171 343116389 /nfs/dbraw/zinc/11/63/89/343116389.db2.gz WWPGEZLKLDDXQP-ZETCQYMHSA-N 2 0 144.218 -0.728 50 0 in-vitro ABAARP C[NH+](C)C[C@@]1(O)CC[NH2+]C1 34321172 343116414 /nfs/dbraw/zinc/11/64/14/343116414.db2.gz WWPGEZLKLDDXQP-SSDOTTSWSA-N 2 0 144.218 -0.728 50 0 in-vitro ABAARP C[NH+]1CCN(C[C@H]2C[NH2+]CCO2)CC1 34332154 343116763 /nfs/dbraw/zinc/11/67/63/343116763.db2.gz LVJJADOJEHOLEI-SNVBAGLBSA-N 2 0 199.298 -0.778 50 0 in-vitro ABAARP CN(C)C(=O)[C@H]1CCC[N@@H+]1CCC[NH3+] 36128561 343140594 /nfs/dbraw/zinc/14/05/94/343140594.db2.gz UPEMQWKACLUGAK-SECBINFHSA-N 2 0 199.298 -0.112 50 0 ABAARP C[NH+]1CCN([C@H]2CCC[NH2+]C2)CC1 37246827 343164345 /nfs/dbraw/zinc/16/43/45/343164345.db2.gz XVGLITJQBBRZMZ-JTQLQIEISA-N 2 0 183.299 -0.014 50 0 ABAARP C[NH2+]CCNCC[NH+]1CCCC1 49474670 343275799 /nfs/dbraw/zinc/27/57/99/343275799.db2.gz QCDQTAMQIIVSFV-UHFFFAOYSA-N 2 0 171.288 -0.109 50 0 ABAARP C[C@H](CC[NH+](C)C)NC(N)=[NH2+] 52036136 343298499 /nfs/dbraw/zinc/29/84/99/343298499.db2.gz SBVOTXRJIUUKAE-ZCFIWIBFSA-N 2 0 158.249 -0.190 50 0 ABAARP C1[NH2+]CC1N1CC[NH+](C2CC2)CC1 54931486 343331471 /nfs/dbraw/zinc/33/14/71/343331471.db2.gz TXUQHVQEEUBDEE-UHFFFAOYSA-N 2 0 181.283 -0.262 50 0 ABAARP C[NH+](C)C[C@@H]1C[NH2+]CCOC1 54956972 343332148 /nfs/dbraw/zinc/33/21/48/343332148.db2.gz MJCLSQRYBITXKF-QMMMGPOBSA-N 2 0 158.245 -0.216 50 0 ABAARP C[NH+](C)CCc1noc(CC[NH3+])n1 82877132 343615172 /nfs/dbraw/zinc/61/51/72/343615172.db2.gz PUBRILYSFHJJBH-UHFFFAOYSA-N 2 0 184.243 -0.325 50 0 ABAARP CC[NH2+]CCOCC[NH3+] 86435449 343651509 /nfs/dbraw/zinc/65/15/09/343651509.db2.gz VQUWJUIPMCCLSD-UHFFFAOYSA-N 2 0 132.207 -0.429 50 0 ABAARP [NH3+]C1CC([N@@H+]2CC[C@@H](O)C2)C1 87653492 343662673 /nfs/dbraw/zinc/66/26/73/343662673.db2.gz NEOFBHVWVDEKPH-KAVNDROISA-N 2 0 156.229 -0.457 50 0 ABAARP C[N@@H+]1CCC[C@H]1C(=O)N1CC[NH2+]CC1 95367908 343683886 /nfs/dbraw/zinc/68/38/86/343683886.db2.gz AMYCICQYTOATBX-VIFPVBQESA-N 2 0 197.282 -0.488 50 0 ABAARP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH2+]CC1 95367907 343683893 /nfs/dbraw/zinc/68/38/93/343683893.db2.gz AMYCICQYTOATBX-SECBINFHSA-N 2 0 197.282 -0.488 50 0 ABAARP C1CC(N2CC[NH2+]CC2)CC[NH2+]1 26385429 166084311 /nfs/dbraw/zinc/08/43/11/166084311.db2.gz ZHYYBDZASCMDMP-UHFFFAOYSA-N 2 0 169.272 -0.356 50 0 in-vitro ABAARP C1CC2(CC[NH2+]1)C[NH2+]C2 66339765 166085085 /nfs/dbraw/zinc/08/50/85/166085085.db2.gz DROZYMFJWSYDRY-UHFFFAOYSA-N 2 0 126.203 -0.041 50 0 ABAARP C1CC2(CC[NH2+]1)C[NH2+]CCO2 85224250 166085106 /nfs/dbraw/zinc/08/51/06/166085106.db2.gz HTLFWTUJSWZOJW-UHFFFAOYSA-N 2 0 156.229 -0.272 50 0 in-vitro ABAARP C1CC2(C[NH2+]1)C[NH2+]C2 66339762 166085378 /nfs/dbraw/zinc/08/53/78/166085378.db2.gz OXPIFHNJGOJJQZ-UHFFFAOYSA-N 2 0 112.176 -0.431 50 0 ABAARP C1CC2(CC[NH2+]C2)C[NH2+]1 26897713 166085963 /nfs/dbraw/zinc/08/59/63/166085963.db2.gz DDVRNOMZDQTUNS-UHFFFAOYSA-N 2 0 126.203 -0.041 50 0 in-vitro ABAARP C1CC[NH+](CCN2CC[NH2+]CC2)C1 19702429 166092666 /nfs/dbraw/zinc/09/26/66/166092666.db2.gz UXHZIFKPLFIPSX-UHFFFAOYSA-N 2 0 183.299 -0.013 50 0 in-vitro ABAARP C1CN([C@H]2C[NH+]3CCC2CC3)CC[NH2+]1 23093600 166096253 /nfs/dbraw/zinc/09/62/53/166096253.db2.gz OTHJERZPEMHLGD-NSHDSACASA-N 2 0 195.310 -0.014 50 0 in-vitro ABAARP C1CN([C@@H]2C[NH+]3CCC2CC3)CC[NH2+]1 23093599 166096360 /nfs/dbraw/zinc/09/63/60/166096360.db2.gz OTHJERZPEMHLGD-LLVKDONJSA-N 2 0 195.310 -0.014 50 0 in-vitro ABAARP C1CO[C@@H]2C[NH2+]CC[C@H]2C[NH2+]1 21376914 166101936 /nfs/dbraw/zinc/10/19/36/166101936.db2.gz HBTPCIGBKCQSQV-JGVFFNPUSA-N 2 0 156.229 -0.416 50 0 ABAARP C1COCC[NH2+]CCOCC[NH2+]1 2471164 166101962 /nfs/dbraw/zinc/10/19/62/166101962.db2.gz PWJHXHMUGFXPSN-UHFFFAOYSA-N 2 0 174.244 -0.788 50 0 in-vitro ABAARP C1CO[C@H]2C[NH2+]CC[C@H]2C[NH2+]1 21376918 166103483 /nfs/dbraw/zinc/10/34/83/166103483.db2.gz HBTPCIGBKCQSQV-YUMQZZPRSA-N 2 0 156.229 -0.416 50 0 ABAARP C1C[C@@H]2C[NH2+]CCO[C@@H]2C[NH2+]1 21376907 166104752 /nfs/dbraw/zinc/10/47/52/166104752.db2.gz HBTPCIGBKCQSQV-HTQZYQBOSA-N 2 0 156.229 -0.416 50 0 ABAARP C1CO[C@H]2C[NH2+]CC[C@@H]2C[NH2+]1 21376911 166104802 /nfs/dbraw/zinc/10/48/02/166104802.db2.gz HBTPCIGBKCQSQV-SFYZADRCSA-N 2 0 156.229 -0.416 50 0 ABAARP C1C[C@@H]2[NH2+]CC[C@@H]2C[NH2+]1 39626147 166107407 /nfs/dbraw/zinc/10/74/07/166107407.db2.gz UWQVPLPJLRBXRH-RQJHMYQMSA-N 2 0 126.203 -0.042 50 0 ABAARP C1[NH2+]CC2C[NH2+]CC1C2 3651059 166108992 /nfs/dbraw/zinc/10/89/92/166108992.db2.gz PTPQJKANBKHDPM-UHFFFAOYSA-N 2 0 126.203 -0.185 50 0 in-vitro ABAARP C1[NH2+]CC2C[NH2+]CC12 88240325 166109745 /nfs/dbraw/zinc/10/97/45/166109745.db2.gz QFCMBRXRVQRSSF-UHFFFAOYSA-N 2 0 112.176 -0.575 50 0 in-vitro ABAARP C1[NH2+]CC2=C1C[NH2+]C2 34496577 166109785 /nfs/dbraw/zinc/10/97/85/166109785.db2.gz KGLCNBOXQUHILF-UHFFFAOYSA-N 2 0 110.160 -0.511 50 0 ABAARP C1[NH2+]CC12C[NH2+]C2 32914872 166110115 /nfs/dbraw/zinc/11/01/15/166110115.db2.gz UDSAJFSYJMHNFI-UHFFFAOYSA-N 2 0 98.149 -0.821 50 0 in-vitro ABAARP CC(=O)NCCCC[NH2+]CCC[NH3+] 1532818 166271329 /nfs/dbraw/zinc/27/13/29/166271329.db2.gz FONIWJIDLJEJTL-UHFFFAOYSA-N 2 0 187.287 -0.159 50 0 endogenous,in-man ABAARP CC(=O)NCCC[NH2+]CCCC[NH3+] 1532698 166273278 /nfs/dbraw/zinc/27/32/78/166273278.db2.gz MQTAVJHICJWXBR-UHFFFAOYSA-N 2 0 187.287 -0.159 50 0 endogenous,in-man ABAARP CC(C)(C)OC(=O)NC(C[NH3+])C[NH3+] 38220784 166367790 /nfs/dbraw/zinc/36/77/90/166367790.db2.gz FFCXTFAZMDAIIX-UHFFFAOYSA-N 2 0 189.259 -0.203 50 0 in-vitro ABAARP CC(C)(C[NH3+])C[NH3+] 5356654 166393292 /nfs/dbraw/zinc/39/32/92/166393292.db2.gz DDHUNHGZUHZNKB-UHFFFAOYSA-N 2 0 102.181 -0.070 50 0 in-vitro ABAARP CC(C)(C[NH3+])[NH2+]CCO 39942773 166393880 /nfs/dbraw/zinc/39/38/80/166393880.db2.gz KMHJOYUPTXROKZ-UHFFFAOYSA-N 2 0 132.207 -0.694 50 0 ABAARP CC(C)[NH2+]CCN1CC[NH2+]CC1 42273193 166539675 /nfs/dbraw/zinc/53/96/75/166539675.db2.gz ANQQOKIDSNGXBC-UHFFFAOYSA-N 2 0 171.288 -0.110 50 0 in-vitro ABAARP CC(C)[NH2+]CCOCC[NH3+] 86435441 166540218 /nfs/dbraw/zinc/54/02/18/166540218.db2.gz FRKZWCMEYFKGNM-UHFFFAOYSA-N 2 0 146.234 -0.040 50 0 in-vitro ABAARP CC(C)[C@@H]([NH3+])C(=O)NCC[NH+](C)C 19434369 166576572 /nfs/dbraw/zinc/57/65/72/166576572.db2.gz LBQSHNGMKJQOTR-MRVPVSSYSA-N 2 0 187.287 -0.353 50 0 ABAARP CC[NH+](CC)CCNC1=[NH+]CCN1 1665441 167164993 /nfs/dbraw/zinc/16/49/93/167164993.db2.gz RHSNJLANECECPO-UHFFFAOYSA-N 2 0 184.287 -0.123 50 0 ABAARP CC[NH+](CC)CCNCC[NH3+] 19365683 167165620 /nfs/dbraw/zinc/16/56/20/167165620.db2.gz CEFDTSBDWYXVHY-UHFFFAOYSA-N 2 0 159.277 -0.124 50 0 ABAARP CC[NH+](CC)CCNC(N)=[NH2+] 1614495 167165725 /nfs/dbraw/zinc/16/57/25/167165725.db2.gz QFRWGXWELVGRFZ-UHFFFAOYSA-N 2 0 158.249 -0.189 50 0 in-vitro ABAARP CC[NH+](CC)C[C@@H](O)C[NH3+] 1665975 167167089 /nfs/dbraw/zinc/16/70/89/167167089.db2.gz LEJMOTVCCRDZNE-ZETCQYMHSA-N 2 0 146.234 -0.352 50 0 ABAARP CC[NH+](CC)C[C@H](O)C[NH3+] 2048302 167169645 /nfs/dbraw/zinc/16/96/45/167169645.db2.gz LEJMOTVCCRDZNE-SSDOTTSWSA-N 2 0 146.234 -0.352 50 0 ABAARP CC[N@H+](CCO)CCC[NH3+] 36883448 167182628 /nfs/dbraw/zinc/18/26/28/167182628.db2.gz ANGNBVSSNFUJFS-UHFFFAOYSA-N 2 0 146.234 -0.351 50 0 ABAARP CC[N@H+](CCO)C[C@@H]1CC[NH2+]C1 42783403 167184681 /nfs/dbraw/zinc/18/46/81/167184681.db2.gz BVFZSMPYKZLXND-SECBINFHSA-N 2 0 172.272 -0.090 50 0 ABAARP CC[N@H+](CCO)C[C@H]1CC[NH2+]C1 42783404 167186604 /nfs/dbraw/zinc/18/66/04/167186604.db2.gz BVFZSMPYKZLXND-VIFPVBQESA-N 2 0 172.272 -0.090 50 0 ABAARP CC[NH+]1CC(C[NH3+])C1 84988046 167198743 /nfs/dbraw/zinc/19/87/43/167198743.db2.gz JEPWLORERBTIOD-UHFFFAOYSA-N 2 0 114.192 -0.103 50 0 ABAARP CC[NH+]1CCN(CC(N)=[NH2+])CC1 100628205 167211079 /nfs/dbraw/zinc/21/10/79/167211079.db2.gz CATWIKPVOSMRHS-UHFFFAOYSA-N 2 0 170.260 -0.440 50 0 ABAARP CC[NH+]1CCN([C@@H](C)C[NH3+])CC1 19794311 167211486 /nfs/dbraw/zinc/21/14/86/167211486.db2.gz CMCWUFRQQNSYGL-VIFPVBQESA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP CC[NH+]1CCN(C2C[NH2+]C2)CC1 54931390 167211927 /nfs/dbraw/zinc/21/19/27/167211927.db2.gz GFDHXJSILDAMHC-UHFFFAOYSA-N 2 0 169.272 -0.404 50 0 ABAARP CC[NH+]1CCN(CC[NH3+])CC1 19735206 167211992 /nfs/dbraw/zinc/21/19/92/167211992.db2.gz SHUQIGHJQMJUHB-UHFFFAOYSA-N 2 0 157.261 -0.417 50 0 in-vitro ABAARP CC[NH+]1CCN([C@@H]2CC[NH2+]C2)CC1 31994378 167214471 /nfs/dbraw/zinc/21/44/71/167214471.db2.gz KPGLIJOIARXQSZ-SNVBAGLBSA-N 2 0 183.299 -0.014 50 0 ABAARP CC[NH+]1CCN([C@H](C)C[NH3+])CC1 19794312 167214945 /nfs/dbraw/zinc/21/49/45/167214945.db2.gz CMCWUFRQQNSYGL-SECBINFHSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP CC[NH+]1CCN([C@H]2CC[NH2+]C2)CC1 31994380 167215347 /nfs/dbraw/zinc/21/53/47/167215347.db2.gz KPGLIJOIARXQSZ-JTQLQIEISA-N 2 0 183.299 -0.014 50 0 ABAARP CC[NH+]1CCN(CCC[NH3+])CC1 19735207 167215412 /nfs/dbraw/zinc/21/54/12/167215412.db2.gz XJKFIBMPFSXMBD-UHFFFAOYSA-N 2 0 171.288 -0.027 50 0 in-vitro ABAARP CC[NH2+]CCC[NH3+] 1655620 167262938 /nfs/dbraw/zinc/26/29/38/167262938.db2.gz ODGYWRBCQWKSSH-UHFFFAOYSA-N 2 0 102.181 -0.055 50 0 ABAARP CC[NH2+]CCC[NH2+]CCCO 19737008 167263148 /nfs/dbraw/zinc/26/31/48/167263148.db2.gz VWAKDWHKVINLEA-UHFFFAOYSA-N 2 0 160.261 -0.042 50 0 ABAARP CC[NH2+]CCN1CC[NH+](C)CC1 23093670 167264532 /nfs/dbraw/zinc/26/45/32/167264532.db2.gz GBJARRZJYPSUAF-UHFFFAOYSA-N 2 0 171.288 -0.157 50 0 ABAARP CCN1CCN(C(=[NH2+])NC(N)=[NH2+])CC1 85389574 167208835 /nfs/dbraw/zinc/20/88/35/167208835.db2.gz UWZTYRRWVCNPDX-UHFFFAOYSA-N 2 0 198.274 -0.958 50 0 ABAARP CC[N@@H+]1CCC[C@H](NC(=O)C[NH2+]C)C1 40503560 167209232 /nfs/dbraw/zinc/20/92/32/167209232.db2.gz UVQNRNUDXAFQPX-VIFPVBQESA-N 2 0 199.298 -0.194 50 0 ABAARP CCOC(C[NH3+])C[NH3+] 59062218 167379527 /nfs/dbraw/zinc/37/95/27/167379527.db2.gz LHYPCRYZSCFULV-UHFFFAOYSA-N 2 0 118.180 -0.691 50 0 in-vitro ABAARP CC[C@H]([NH3+])C(=O)NCC[NH+]1CCCC1 36871703 167651740 /nfs/dbraw/zinc/65/17/40/167651740.db2.gz ZZGFABVOHOGEQW-VIFPVBQESA-N 2 0 199.298 -0.064 50 0 ABAARP C[NH+](C)C1CCN(CC[NH3+])CC1 36191296 167829966 /nfs/dbraw/zinc/82/99/66/167829966.db2.gz XYIUIYHRNFXKQF-UHFFFAOYSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[NH+](C)CC1(CO)CC[NH2+]CC1 67425145 167831326 /nfs/dbraw/zinc/83/13/26/167831326.db2.gz UCBNHNQQLATDIL-UHFFFAOYSA-N 2 0 172.272 -0.090 50 0 in-vitro ABAARP CN(CC[NH3+])CCC[NH+](C)C 49804708 167832994 /nfs/dbraw/zinc/83/29/94/167832994.db2.gz HYBVVWZIEBBSSK-UHFFFAOYSA-N 2 0 159.277 -0.171 50 0 in-vitro ABAARP C[NH+](C)CC1(O)CC[NH2+]CC1 19093189 167833244 /nfs/dbraw/zinc/83/32/44/167833244.db2.gz SVGCHZLCVBUEID-UHFFFAOYSA-N 2 0 158.245 -0.338 50 0 in-vitro ABAARP C[NH+](C)CCNC(=O)CC[NH3+] 11755120 167834289 /nfs/dbraw/zinc/83/42/89/167834289.db2.gz OIRLWBJKHGGHRV-UHFFFAOYSA-N 2 0 159.233 -0.987 50 0 ABAARP C[NH+](C)CCCNC(=O)[C@@H]1CCC[NH2+]1 11754375 167835224 /nfs/dbraw/zinc/83/52/24/167835224.db2.gz MAODZZSCMZSCNP-VIFPVBQESA-N 2 0 199.298 -0.194 50 0 ABAARP C[NH+](C)CCN1CCC[NH2+]CC1 21964086 167835272 /nfs/dbraw/zinc/83/52/72/167835272.db2.gz QBZGOGFWYSRNKC-UHFFFAOYSA-N 2 0 171.288 -0.157 50 0 in-vitro ABAARP C[NH+](C)CCNC(=O)[C@@H]1CCCC[NH2+]1 19408500 167835986 /nfs/dbraw/zinc/83/59/86/167835986.db2.gz IMLLYZIVHRAGLK-VIFPVBQESA-N 2 0 199.298 -0.194 50 0 ABAARP C[NH+](C)CC[C@@](C)(O)C[NH3+] 82915477 167840750 /nfs/dbraw/zinc/84/07/50/167840750.db2.gz WMPJWMMDBBXVJT-SSDOTTSWSA-N 2 0 146.234 -0.352 50 0 in-vitro ABAARP C[NH+](C)C[C@@H]1CC[NH2+]C[C@H]1O 59270597 167842794 /nfs/dbraw/zinc/84/27/94/167842794.db2.gz GSDGCNHOPVFXKT-JGVFFNPUSA-N 2 0 158.245 -0.482 50 0 ABAARP CN(C)C1(C[NH3+])CC[NH+](C)CC1 19488540 167902120 /nfs/dbraw/zinc/90/21/20/167902120.db2.gz YLOZCKVJAIJJEJ-UHFFFAOYSA-N 2 0 171.288 -0.029 50 0 ABAARP C[NH+]1CCN([C@H]2CC[NH2+]C2)CC1 91241684 167913851 /nfs/dbraw/zinc/91/38/51/167913851.db2.gz SCNMGRFCMUWUNN-VIFPVBQESA-N 2 0 169.272 -0.404 50 0 ABAARP C[NH2+]C[C@@H](C)C[NH3+] 44069531 168002554 /nfs/dbraw/zinc/00/25/54/168002554.db2.gz HKAXXLXZPQLQHR-YFKPBYRVSA-N 2 0 102.181 -0.199 50 0 in-vitro ABAARP C[NH2+]C[C@@H](C)[NH3+] 34140507 168003603 /nfs/dbraw/zinc/00/36/03/168003603.db2.gz WJVAPEMLIPHCJB-SCSAIBSYSA-N 2 0 88.154 -0.447 50 0 in-vitro ABAARP C[NH2+]C[C@@H]1CCC[N@H+](CCO)C1 19088908 168006683 /nfs/dbraw/zinc/00/66/83/168006683.db2.gz XPFVLMOQKPPFHP-VIFPVBQESA-N 2 0 172.272 -0.090 50 0 in-vitro ABAARP C[NH2+]C[C@H]1CCC[N@H+](CCO)C1 19088911 168012872 /nfs/dbraw/zinc/01/28/72/168012872.db2.gz XPFVLMOQKPPFHP-SECBINFHSA-N 2 0 172.272 -0.090 50 0 in-vitro ABAARP COC(=O)CC[NH+]1CCC([NH3+])CC1 20220508 168087103 /nfs/dbraw/zinc/08/71/03/168087103.db2.gz UFBTXLYSKBFDJJ-UHFFFAOYSA-N 2 0 186.255 -0.027 50 0 ABAARP COC1C[NH2+]CCC[NH2+]C1 238382070 168147097 /nfs/dbraw/zinc/14/70/97/168147097.db2.gz FTWKHCWZERPVHL-UHFFFAOYSA-N 2 0 144.218 -0.416 50 0 in-vitro ABAARP COCC1([NH3+])CC[NH2+]CC1 104584801 168150062 /nfs/dbraw/zinc/15/00/62/168150062.db2.gz UPSNDLFWKRCVCY-UHFFFAOYSA-N 2 0 144.218 -0.286 50 0 in-vitro ABAARP COCCC[NH2+]CCC[NH3+] 5997816 168154771 /nfs/dbraw/zinc/15/47/71/168154771.db2.gz LLRMJSJSADDGPK-UHFFFAOYSA-N 2 0 146.234 -0.039 50 0 ABAARP COCC[N@H+](C)CCC[NH3+] 19834748 168158228 /nfs/dbraw/zinc/15/82/28/168158228.db2.gz HKXOLSWLDQZOTG-UHFFFAOYSA-N 2 0 146.234 -0.087 50 0 in-vitro ABAARP COCCN1CCC[NH2+]CC1 19266016 168160923 /nfs/dbraw/zinc/16/09/23/168160923.db2.gz PDGPTNXEAQRUMD-UHFFFAOYSA-N 2 0 158.245 -0.072 50 0 in-vitro ABAARP COCC[N@@H+]1CC[C@@H](C[NH3+])C1 11891231 168162461 /nfs/dbraw/zinc/16/24/61/168162461.db2.gz SVWDIDWSZJLAMB-QMMMGPOBSA-N 2 0 158.245 -0.087 50 0 in-vitro ABAARP COCC[N@@H+]1CC[C@H](C[NH3+])C1 11891234 168163444 /nfs/dbraw/zinc/16/34/44/168163444.db2.gz SVWDIDWSZJLAMB-MRVPVSSYSA-N 2 0 158.245 -0.087 50 0 in-vitro ABAARP COC[C@@H](O)C[NH+]1CCC([NH3+])CC1 69630205 168182793 /nfs/dbraw/zinc/18/27/93/168182793.db2.gz GATXEFOPDJGGSN-VIFPVBQESA-N 2 0 188.271 -0.583 50 0 in-vitro ABAARP COC[C@@](C)(N)C[NH3+] 53198109 168185263 /nfs/dbraw/zinc/18/52/63/168185263.db2.gz CYHVALFTSWLECK-YFKPBYRVSA-N 2 0 118.180 -0.691 50 0 in-vitro ABAARP COC[C@H](O)C[NH+]1CCC([NH3+])CC1 69630203 168191396 /nfs/dbraw/zinc/19/13/96/168191396.db2.gz GATXEFOPDJGGSN-SECBINFHSA-N 2 0 188.271 -0.583 50 0 in-vitro ABAARP COC[C@](C)(N)C[NH3+] 53198108 168193123 /nfs/dbraw/zinc/19/31/23/168193123.db2.gz CYHVALFTSWLECK-RXMQYKEDSA-N 2 0 118.180 -0.691 50 0 in-vitro ABAARP CO[C@H]1CCN(CC[NH3+])C1 79391970 168217841 /nfs/dbraw/zinc/21/78/41/168217841.db2.gz LUISJMMBMOJTHP-ZETCQYMHSA-N 2 0 144.218 -0.334 50 0 ABAARP CO[C@H]1CN(C)C[C@@H]1[NH3+] 33414657 168218150 /nfs/dbraw/zinc/21/81/50/168218150.db2.gz OHPHQGOFOZCOHP-WDSKDSINSA-N 2 0 130.191 -0.726 50 0 ABAARP C[C@@H](CC[NH+](C)C)NC(N)=[NH2+] 52036134 168336543 /nfs/dbraw/zinc/33/65/43/168336543.db2.gz SBVOTXRJIUUKAE-LURJTMIESA-N 2 0 158.249 -0.190 50 0 ABAARP C[C@@H](CC[NH3+])N1CC[NH+](C)CC1 23094222 168337970 /nfs/dbraw/zinc/33/79/70/168337970.db2.gz GHMGCKSGDXYVEE-VIFPVBQESA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[C@@H](C[NH3+])CC[NH3+] 3650154 168342756 /nfs/dbraw/zinc/34/27/56/168342756.db2.gz GGQJPAQXCYUEKB-RXMQYKEDSA-N 2 0 102.181 -0.070 50 0 ABAARP C[C@@H](C[NH3+])CN1CC[NH+](C)CC1 19929702 168342940 /nfs/dbraw/zinc/34/29/40/168342940.db2.gz XXSQACLXBZQBST-VIFPVBQESA-N 2 0 171.288 -0.171 50 0 in-vitro ABAARP C[C@@H](C[NH3+])N1CC[NH+](C)CC1 19735761 168345123 /nfs/dbraw/zinc/34/51/23/168345123.db2.gz WQFHGCFNHAPPTM-QMMMGPOBSA-N 2 0 157.261 -0.419 50 0 in-vitro ABAARP C[C@@H](C[NH3+])OC(=O)C1CC[NH2+]CC1 32628448 168345884 /nfs/dbraw/zinc/34/58/84/168345884.db2.gz PUEOMSIMLGBLLQ-ZETCQYMHSA-N 2 0 186.255 -0.124 50 0 in-vitro ABAARP C[C@@H]([NH3+])C(=O)NCCC[NH+](C)C 19423304 168357725 /nfs/dbraw/zinc/35/77/25/168357725.db2.gz PXOFVQYXCAENBE-SSDOTTSWSA-N 2 0 173.260 -0.599 50 0 ABAARP C[C@@H]([NH3+])C(=O)NCC[NH+](C)C 6442561 168359348 /nfs/dbraw/zinc/35/93/48/168359348.db2.gz AMNOWWABRXGCPA-ZCFIWIBFSA-N 2 0 159.233 -0.989 50 0 in-vitro ABAARP C[C@@H]([NH3+])C(=O)NCC[NH+]1CCCCC1 42477070 168359384 /nfs/dbraw/zinc/35/93/84/168359384.db2.gz ZQGMBDFNUBPXHP-SECBINFHSA-N 2 0 199.298 -0.064 50 0 ABAARP C[C@@H]([NH3+])CN1CC[NH+](C)CC1 19821158 168362059 /nfs/dbraw/zinc/36/20/59/168362059.db2.gz MWCFQIQMAIQSCI-MRVPVSSYSA-N 2 0 157.261 -0.419 50 0 ABAARP C[C@@H]([NH3+])CC[NH3+] 1850964 168362832 /nfs/dbraw/zinc/36/28/32/168362832.db2.gz RGTXVXDNHPWPHH-SCSAIBSYSA-N 2 0 88.154 -0.318 50 0 in-vitro ABAARP C[C@@H]([NH3+])CCN1CC[NH+](C)CC1 20429198 168362928 /nfs/dbraw/zinc/36/29/28/168362928.db2.gz VOOWJBMUJNNMMV-SECBINFHSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[C@@H]([NH3+])C[C@@H]1C[NH2+]CCN1 32625183 168364292 /nfs/dbraw/zinc/36/42/92/168364292.db2.gz REQCZTUHOYNSOW-RNFRBKRXSA-N 2 0 143.234 -0.715 50 0 in-vitro ABAARP C[C@@H]([NH3+])C[C@H]1C[NH2+]CCN1 32625185 168364371 /nfs/dbraw/zinc/36/43/71/168364371.db2.gz REQCZTUHOYNSOW-RQJHMYQMSA-N 2 0 143.234 -0.715 50 0 in-vitro ABAARP C[C@@H]([NH3+])[C@@H](C)[NH3+] 33961360 168365931 /nfs/dbraw/zinc/36/59/31/168365931.db2.gz GHWVXCQZPNWFRO-QWWZWVQMSA-N 2 0 88.154 -0.319 50 0 in-vitro ABAARP C[C@@H]([NH3+])c1nnc2n1CC[NH2+]CC2 91987420 168375465 /nfs/dbraw/zinc/37/54/65/168375465.db2.gz PDWSPASWSRKZCZ-ZCFIWIBFSA-N 2 0 181.243 -0.557 50 0 ABAARP C[C@H]([NH3+])[C@H](C)[NH3+] 33961361 168553605 /nfs/dbraw/zinc/55/36/05/168553605.db2.gz GHWVXCQZPNWFRO-IMJSIDKUSA-N 2 0 88.154 -0.319 50 0 in-vitro ABAARP C[C@H]1CN(CC[NH3+])C[C@@H](C)[NH2+]1 39113585 168635666 /nfs/dbraw/zinc/63/56/66/168635666.db2.gz WBAUWDOMNXFSRY-OCAPTIKFSA-N 2 0 157.261 -0.373 50 0 ABAARP C[C@H]1C[NH2+]C[C@H](C)N1CC[NH3+] 39113589 168641653 /nfs/dbraw/zinc/64/16/53/168641653.db2.gz SGDZAEFORAOWBH-YUMQZZPRSA-N 2 0 157.261 -0.373 50 0 ABAARP Cn1cc([C@@H](N)C[NH3+])cn1 35676962 169041847 /nfs/dbraw/zinc/04/18/47/169041847.db2.gz HIWAIHBATLLXPU-LURJTMIESA-N 2 0 140.190 -0.621 50 0 in-vitro ABAARP Cn1cc([C@H](N)C[NH3+])cn1 35676961 169042290 /nfs/dbraw/zinc/04/22/90/169042290.db2.gz HIWAIHBATLLXPU-ZCFIWIBFSA-N 2 0 140.190 -0.621 50 0 in-vitro ABAARP [NH3+]C[C@H]1CCC[NH2+]C1 2506577 169216693 /nfs/dbraw/zinc/21/66/93/169216693.db2.gz IPOVLZSJBYKHHU-ZCFIWIBFSA-N 2 0 114.192 -0.055 50 0 in-vitro ABAARP NC(=[NH2+])C1C[NH2+]C1 71282226 169135832 /nfs/dbraw/zinc/13/58/32/169135832.db2.gz AEXLMEHPCRNKTC-UHFFFAOYSA-N 2 0 99.137 -0.858 50 0 ABAARP NC(=[NH2+])CC[NH3+] 1701025 169136316 /nfs/dbraw/zinc/13/63/16/169136316.db2.gz XYRCNNXBVRSLLL-UHFFFAOYSA-N 2 0 87.126 -0.729 50 0 ABAARP NC(=[NH2+])CC(N)=[NH2+] 1420626 169136322 /nfs/dbraw/zinc/13/63/22/169136322.db2.gz PVFQGWOQUCAAIX-UHFFFAOYSA-N 2 0 100.125 -0.752 50 0 in-vitro ABAARP NC(=[NH2+])C1CC[NH2+]CC1 2547899 169136584 /nfs/dbraw/zinc/13/65/84/169136584.db2.gz CEQUIOLAKNWNOW-UHFFFAOYSA-N 2 0 127.191 -0.078 50 0 in-vitro ABAARP NC(=[NH2+])NCCSC(N)=[NH2+] 13831220 169137373 /nfs/dbraw/zinc/13/73/73/169137373.db2.gz GSYGTVNTZHFQQH-UHFFFAOYSA-N 2 0 161.234 -0.904 50 0 in-vitro ABAARP NC(=[NH2+])NCCCCCC[NH3+] 2382818 169137395 /nfs/dbraw/zinc/13/73/95/169137395.db2.gz YCFMDZYUHFANML-UHFFFAOYSA-N 2 0 158.249 -0.011 50 0 in-vitro ABAARP NC(=[NH2+])N1CCC(C[NH3+])CC1 2585674 169137441 /nfs/dbraw/zinc/13/74/41/169137441.db2.gz PBGDGOWGZQNAHJ-UHFFFAOYSA-N 2 0 156.233 -0.449 50 0 in-vitro ABAARP NC(=[NH2+])NC(=[NH2+])N1CCSCC1 6761004 169137445 /nfs/dbraw/zinc/13/74/45/169137445.db2.gz VYTNZSNYUIDPBG-UHFFFAOYSA-N 2 0 187.272 -0.547 50 0 biogenic,in-vitro ABAARP NC(=[NH2+])NC(=[NH2+])N1CCCC1 3635995 169137523 /nfs/dbraw/zinc/13/75/23/169137523.db2.gz TUOOWPGKBKCOHX-UHFFFAOYSA-N 2 0 155.205 -0.500 50 0 ABAARP NC(=[NH2+])NC(=[NH2+])Nc1ccccn1 3077837 169137572 /nfs/dbraw/zinc/13/75/72/169137572.db2.gz LORUHUFJOVNCDC-UHFFFAOYSA-N 2 0 178.199 -0.089 50 0 ABAARP NC(=[NH2+])NCCCC[NH3+] 1532560 169137594 /nfs/dbraw/zinc/13/75/94/169137594.db2.gz QYPPJABKJHAVHS-UHFFFAOYSA-N 2 0 130.195 -0.792 50 0 endogenous,investigational ABAARP NC(=[NH2+])NC(=[NH2+])N1CCCCC1 5413493 169138585 /nfs/dbraw/zinc/13/85/85/169138585.db2.gz AWRTYWUCRPIUMW-UHFFFAOYSA-N 2 0 169.232 -0.110 50 0 ABAARP NC(=[NH2+])[C@@H]1CC[NH2+]C1 72266125 169138926 /nfs/dbraw/zinc/13/89/26/169138926.db2.gz LTIGEFPDXPAKGL-SCSAIBSYSA-N 2 0 113.164 -0.468 50 0 ABAARP NC(=[NH2+])SCC[NH3+] 1848256 169139016 /nfs/dbraw/zinc/13/90/16/169139016.db2.gz NWPCXGGYSQHQGM-UHFFFAOYSA-N 2 0 119.193 -0.428 50 0 in-vitro ABAARP NC(N)=[NH+]OCC[NH+]1CCCC1 45069073 169139308 /nfs/dbraw/zinc/13/93/08/169139308.db2.gz NLIKADDDDWOYEP-UHFFFAOYSA-N 2 0 172.232 -0.503 50 0 ABAARP NC(=[NH2+])[C@H]1CC[NH2+]C1 72266126 169139705 /nfs/dbraw/zinc/13/97/05/169139705.db2.gz LTIGEFPDXPAKGL-BYPYZUCNSA-N 2 0 113.164 -0.468 50 0 ABAARP NC(=[NH2+])[C@@H]1CCC[NH2+]1 71280869 169139933 /nfs/dbraw/zinc/13/99/33/169139933.db2.gz SYERHLYFHUKCKP-BYPYZUCNSA-N 2 0 113.164 -0.326 50 0 in-vitro ABAARP NC(=[NH2+])c1cc(N)cc(C(N)=[NH2+])c1 4046776 169140232 /nfs/dbraw/zinc/14/02/32/169140232.db2.gz NXRMVZVLPARCIB-UHFFFAOYSA-N 2 0 177.211 -0.163 50 0 ABAARP NC(=O)CC[NH+]1CCC([NH3+])CC1 34974153 169148896 /nfs/dbraw/zinc/14/88/96/169148896.db2.gz AYTMGLUIXDDUPH-UHFFFAOYSA-N 2 0 171.244 -0.715 50 0 ABAARP [NH3+]C[C@H]1C[N@@H+]2CCC[C@H]2CO1 36092207 169216872 /nfs/dbraw/zinc/21/68/72/169216872.db2.gz JIAZNRIERWGWTE-YUMQZZPRSA-N 2 0 156.229 -0.192 50 0 in-vitro ABAARP NC(=O)[C@@H]1C[NH2+]CC[C@H]1[NH+]1CCC1 95704804 169161587 /nfs/dbraw/zinc/16/15/87/169161587.db2.gz XJVWVQNYDPRKHS-HTQZYQBOSA-N 2 0 183.255 -0.845 50 0 ABAARP NC(=O)[C@H]1C[NH2+]CC[C@H]1[NH+]1CCC1 95704802 169163643 /nfs/dbraw/zinc/16/36/43/169163643.db2.gz XJVWVQNYDPRKHS-JGVFFNPUSA-N 2 0 183.255 -0.845 50 0 ABAARP [NH3+]C1(CO)CC[NH2+]CC1 40695558 169169323 /nfs/dbraw/zinc/16/93/23/169169323.db2.gz ZURVCSIUFWCRBK-UHFFFAOYSA-N 2 0 130.191 -0.940 50 0 in-vitro ABAARP [NH3+]C/C=C/CC[NH3+] 104594907 169169602 /nfs/dbraw/zinc/16/96/02/169169602.db2.gz GZJWADCHAFPNLA-OWOJBTEDSA-N 2 0 100.165 -0.150 50 0 ABAARP [NH3+]C1CC([NH3+])C1 21989369 169172108 /nfs/dbraw/zinc/17/21/08/169172108.db2.gz UYLSVYARXBFEKV-UHFFFAOYSA-N 2 0 86.138 -0.565 50 0 ABAARP [NH3+]C1CC([NH+]2CCC(O)CC2)C1 83137619 169172192 /nfs/dbraw/zinc/17/21/92/169172192.db2.gz IRIOCWZCRCLJGK-UHFFFAOYSA-N 2 0 170.256 -0.067 50 0 ABAARP [NH3+]CC(=O)NCC[NH+]1CCCCCC1 40768210 169174246 /nfs/dbraw/zinc/17/42/46/169174246.db2.gz BTPBNLAYZALPRH-UHFFFAOYSA-N 2 0 199.298 -0.063 50 0 in-vitro ABAARP [NH3+]CC(=O)NCC[NH+]1CCCCC1 49575446 169174730 /nfs/dbraw/zinc/17/47/30/169174730.db2.gz BYXNJTVXNDSSJD-UHFFFAOYSA-N 2 0 185.271 -0.453 50 0 ABAARP [NH3+]CC1(C[NH3+])CC1 39381875 169177744 /nfs/dbraw/zinc/17/77/44/169177744.db2.gz PHRUVWQLCGKEKY-UHFFFAOYSA-N 2 0 100.165 -0.316 50 0 ABAARP [NH3+]CCC1([NH3+])CC1 39117989 169178758 /nfs/dbraw/zinc/17/87/58/169178758.db2.gz ASADPWMASHWPHP-UHFFFAOYSA-N 2 0 100.165 -0.174 50 0 in-vitro ABAARP [NH3+]CCC(O)CC[NH3+] 12345 169178932 /nfs/dbraw/zinc/17/89/32/169178932.db2.gz DCPSTLZVUJTDTC-UHFFFAOYSA-N 2 0 118.180 -0.955 50 0 ABAARP [NH3+]CCC([NH3+])CC[NH3+] 39222329 169179704 /nfs/dbraw/zinc/17/97/04/169179704.db2.gz SCHTXWZFMCQMBH-UHFFFAOYSA-N 3 0 117.196 -0.989 50 0 ABAARP [NH3+]CCCC[NH+](CCO)CCO 40694943 169180243 /nfs/dbraw/zinc/18/02/43/169180243.db2.gz GSCUXTICYWCTQP-UHFFFAOYSA-N 2 0 176.260 -0.988 50 0 ABAARP NC(=O)C1CC[NH+](CCCC[NH3+])CC1 19387316 169180623 /nfs/dbraw/zinc/18/06/23/169180623.db2.gz MVYNFOPEZAXFMJ-UHFFFAOYSA-N 2 0 199.298 -0.077 50 0 in-vitro ABAARP [NH3+]CCCC[NH3+] 5828633 169180633 /nfs/dbraw/zinc/18/06/33/169180633.db2.gz KIDHWZJUCRJVML-UHFFFAOYSA-N 2 0 88.154 -0.316 50 0 endogenous,in-man ABAARP [NH3+]CCCC[NH2+]CCC[NH3+] 1532612 169181950 /nfs/dbraw/zinc/18/19/50/169181950.db2.gz ATHGHQPFGPMSJY-UHFFFAOYSA-N 3 0 145.250 -0.336 50 0 endogenous,in-man ABAARP [NH3+]CCC[NH3+] 5828682 169182064 /nfs/dbraw/zinc/18/20/64/169182064.db2.gz XFNJVJPLKCPIBV-UHFFFAOYSA-N 2 0 74.127 -0.706 50 0 endogenous,in-man ABAARP [NH3+]CCC[N@@H+]1CCC[C@@H](O)C1 4312849 169182073 /nfs/dbraw/zinc/18/20/73/169182073.db2.gz RLDCHEDVXUZUMM-MRVPVSSYSA-N 2 0 158.245 -0.208 50 0 ABAARP [NH3+]CCC[NH+]1CCC(O)CC1 6667699 169182100 /nfs/dbraw/zinc/18/21/00/169182100.db2.gz BNUCAKHAFXRILR-UHFFFAOYSA-N 2 0 158.245 -0.208 50 0 in-vitro ABAARP [NH3+]CCC[N@@H+]1CCC[C@H](O)C1 4312848 169182169 /nfs/dbraw/zinc/18/21/69/169182169.db2.gz RLDCHEDVXUZUMM-QMMMGPOBSA-N 2 0 158.245 -0.208 50 0 ABAARP NC(=O)[C@@H]1CCC[N@H+](CCC[NH3+])C1 19089348 169182406 /nfs/dbraw/zinc/18/24/06/169182406.db2.gz UBWWRWUDJJAJCY-MRVPVSSYSA-N 2 0 185.271 -0.468 50 0 in-vitro ABAARP [NH3+]CCCN(CCC[NH3+])N(O)N=O 5113418 169182472 /nfs/dbraw/zinc/18/24/72/169182472.db2.gz OHUBVPQNFCHIBG-UHFFFAOYSA-N 2 0 191.235 -0.726 50 0 in-vitro ABAARP NC(=O)C1CC[NH+](CCC[NH3+])CC1 13564823 169182566 /nfs/dbraw/zinc/18/25/66/169182566.db2.gz SZYRASLRZWJIEC-UHFFFAOYSA-N 2 0 185.271 -0.468 50 0 in-vitro ABAARP [NH3+]CCCN(CCC[NH3+])CCC[NH3+] 2556903 169182670 /nfs/dbraw/zinc/18/26/70/169182670.db2.gz QMXSDTGNCZVWTB-UHFFFAOYSA-N 3 0 188.319 -0.665 50 0 in-vitro ABAARP [NH3+]CCCN1CC[NH2+]CC1 22029129 169182937 /nfs/dbraw/zinc/18/29/37/169182937.db2.gz UVLSCMIEPPWCHZ-UHFFFAOYSA-N 2 0 143.234 -0.760 50 0 in-vitro ABAARP NC(=O)[C@H]1CCC[N@H+](CCC[NH3+])C1 19089351 169183078 /nfs/dbraw/zinc/18/30/78/169183078.db2.gz UBWWRWUDJJAJCY-QMMMGPOBSA-N 2 0 185.271 -0.468 50 0 in-vitro ABAARP [NH3+]CCCC[C@H]([NH3+])CO 35923510 169183081 /nfs/dbraw/zinc/18/30/81/169183081.db2.gz LTGPFZWZZNUIIK-LURJTMIESA-N 2 0 132.207 -0.565 50 0 in-vitro ABAARP [NH3+]CCC[N@@H+]1CC[C@@H](O)C1 61710181 169183368 /nfs/dbraw/zinc/18/33/68/169183368.db2.gz NDZINGHRTXRLEX-SSDOTTSWSA-N 2 0 144.218 -0.598 50 0 in-vitro ABAARP [NH3+]CCC[NH2+][C@@H]1CCS(=O)(=O)C1 35652472 169183659 /nfs/dbraw/zinc/18/36/59/169183659.db2.gz VKDWXKHHIBZVOK-SSDOTTSWSA-N 2 0 192.284 -0.888 50 0 ABAARP [NH3+]CCCNCCC[NH2+]CCC[NH3+] 1656877 169183666 /nfs/dbraw/zinc/18/36/66/169183666.db2.gz ZAXCZCOUDLENMH-UHFFFAOYSA-N 3 0 188.319 -0.747 50 0 in-vitro ABAARP [NH3+]CCCOCCOCCC[NH3+] 2527981 169183848 /nfs/dbraw/zinc/18/38/48/169183848.db2.gz POTQBGGWSWSMCX-UHFFFAOYSA-N 2 0 176.260 -0.283 50 0 in-vitro ABAARP [NH3+]CCCOCCC[NH3+] 2527987 169183884 /nfs/dbraw/zinc/18/38/84/169183884.db2.gz KRPRVQWGKLEFKN-UHFFFAOYSA-N 2 0 132.207 -0.299 50 0 in-vitro ABAARP [NH3+]CCCNCCC[NH3+] 1529642 169183981 /nfs/dbraw/zinc/18/39/81/169183981.db2.gz OTBHHUPVCYLGQO-UHFFFAOYSA-N 2 0 131.223 -0.726 50 0 endogenous,in-man ABAARP [NH3+]CCC[NH2+][C@H]1CCS(=O)(=O)C1 35652473 169184187 /nfs/dbraw/zinc/18/41/87/169184187.db2.gz VKDWXKHHIBZVOK-ZETCQYMHSA-N 2 0 192.284 -0.888 50 0 ABAARP [NH3+]CCC[NH2+]CCCO 19736847 169184273 /nfs/dbraw/zinc/18/42/73/169184273.db2.gz LJSUIIHXGIFTAO-UHFFFAOYSA-N 2 0 132.207 -0.693 50 0 ABAARP NCC[NH2+]CCCCC[NH2+]CCN 34334721 169190067 /nfs/dbraw/zinc/19/00/67/169190067.db2.gz VUSOLWZRHDFWBV-UHFFFAOYSA-N 2 0 188.319 -0.747 50 0 ABAARP [NH3+]CCSCC[NH3+] 1737510 169191583 /nfs/dbraw/zinc/19/15/83/169191583.db2.gz JONTXEXBTWSUKE-UHFFFAOYSA-N 2 0 120.221 -0.363 50 0 in-vitro ABAARP [NH3+]CC[C@@H](F)C[NH3+] 5113467 169193614 /nfs/dbraw/zinc/19/36/14/169193614.db2.gz UXPDKSJKRZTDJT-SCSAIBSYSA-N 2 0 106.144 -0.368 50 0 ABAARP [NH3+]CC[C@H](F)C[NH3+] 5113457 169194020 /nfs/dbraw/zinc/19/40/20/169194020.db2.gz UXPDKSJKRZTDJT-BYPYZUCNSA-N 2 0 106.144 -0.368 50 0 ABAARP [NH3+]CC[C@@H]1C[NH2+]CCO1 4202801 169194169 /nfs/dbraw/zinc/19/41/69/169194169.db2.gz IYAWBVSACPDZBW-ZCFIWIBFSA-N 2 0 130.191 -0.676 50 0 in-vitro ABAARP Nc1[nH]cc(CC[NH3+])[nH+]1 31475272 169196938 /nfs/dbraw/zinc/19/69/38/169196938.db2.gz PDWGQCUSLDPUFM-UHFFFAOYSA-N 2 0 126.163 -0.507 50 0 ABAARP [NH3+]C[C@@H](O)C[NH+]1CCCC1 19685110 169203412 /nfs/dbraw/zinc/20/34/12/169203412.db2.gz DEORKGOOAYZFNO-SSDOTTSWSA-N 2 0 144.218 -0.598 50 0 in-vitro ABAARP [NH3+]C[C@@H](O)C[NH+]1CCCCC1 19256268 169203908 /nfs/dbraw/zinc/20/39/08/169203908.db2.gz VOQTZJYNVJFIJW-MRVPVSSYSA-N 2 0 158.245 -0.208 50 0 in-vitro ABAARP [NH3+]C[C@@H]1CC[NH2+]C1 4682893 169207841 /nfs/dbraw/zinc/20/78/41/169207841.db2.gz OQCUGPQOZNYIMV-YFKPBYRVSA-N 2 0 100.165 -0.445 50 0 ABAARP [NH3+]C[C@@H]1CCC[NH2+]C1 2506576 169207990 /nfs/dbraw/zinc/20/79/90/169207990.db2.gz IPOVLZSJBYKHHU-LURJTMIESA-N 2 0 114.192 -0.055 50 0 in-vitro ABAARP [NH3+]C[C@@H]1CCC[N@H+](CCO)C1 4384301 169208764 /nfs/dbraw/zinc/20/87/64/169208764.db2.gz MCPMDMYEWWAVSD-QMMMGPOBSA-N 2 0 158.245 -0.351 50 0 in-vitro ABAARP [NH3+]C[C@@H]1CC[N@H+](CCO)C1 12404779 169208828 /nfs/dbraw/zinc/20/88/28/169208828.db2.gz OKAIJMCFJCHPPE-ZETCQYMHSA-N 2 0 144.218 -0.741 50 0 in-vitro ABAARP [NH3+]C[C@@H]1C[NH2+]CCC12OCCO2 95644178 169209352 /nfs/dbraw/zinc/20/93/52/169209352.db2.gz KUBWCLFVLBAPIE-SSDOTTSWSA-N 2 0 172.228 -0.702 50 0 ABAARP [NH3+]C[C@@H]1C[N@H+]2CCCN1CC2 76591253 169209396 /nfs/dbraw/zinc/20/93/96/169209396.db2.gz XHAUNLNGFVMFRR-MRVPVSSYSA-N 2 0 155.245 -0.665 50 0 in-vitro ABAARP [NH3+]C[C@@H]1C[N@@H+]2CCC[C@H]2CO1 36092206 169209424 /nfs/dbraw/zinc/20/94/24/169209424.db2.gz JIAZNRIERWGWTE-JGVFFNPUSA-N 2 0 156.229 -0.192 50 0 in-vitro ABAARP [NH3+]C[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 32005776 169209577 /nfs/dbraw/zinc/20/95/77/169209577.db2.gz JIAZNRIERWGWTE-HTQZYQBOSA-N 2 0 156.229 -0.192 50 0 in-vitro ABAARP [NH3+]C[C@@H]1CC[C@H](C[NH3+])O1 22052196 169209725 /nfs/dbraw/zinc/20/97/25/169209725.db2.gz XEXIPRQHXNUUAA-OLQVQODUSA-N 2 0 130.191 -0.549 50 0 in-vitro ABAARP [NH3+]C[C@@H]1CC[C@H]1C[NH3+] 1606841 169210226 /nfs/dbraw/zinc/21/02/26/169210226.db2.gz ZBLACDIKXKCJGF-WDSKDSINSA-N 2 0 114.192 -0.070 50 0 in-vitro ABAARP [NH3+]C[C@@]1(O)CN2CCC1CC2 34364650 169211990 /nfs/dbraw/zinc/21/19/90/169211990.db2.gz UONKGCZCROZZCD-MRVPVSSYSA-N 2 0 156.229 -0.598 50 0 in-vitro ABAARP [NH3+]C[C@H](O)C[NH+]1CCCC1 19685111 169213130 /nfs/dbraw/zinc/21/31/30/169213130.db2.gz DEORKGOOAYZFNO-ZETCQYMHSA-N 2 0 144.218 -0.598 50 0 in-vitro ABAARP [NH3+]C[C@H](O)C[NH+]1CCCCC1 19256270 169213351 /nfs/dbraw/zinc/21/33/51/169213351.db2.gz VOQTZJYNVJFIJW-QMMMGPOBSA-N 2 0 158.245 -0.208 50 0 in-vitro ABAARP [NH3+]C[C@H]1CCC[N@H+](CCO)C1 4384300 169214597 /nfs/dbraw/zinc/21/45/97/169214597.db2.gz MCPMDMYEWWAVSD-MRVPVSSYSA-N 2 0 158.245 -0.351 50 0 in-vitro ABAARP [NH3+]C[C@H]1CC[N@H+](CCO)C1 12404780 169216301 /nfs/dbraw/zinc/21/63/01/169216301.db2.gz OKAIJMCFJCHPPE-SSDOTTSWSA-N 2 0 144.218 -0.741 50 0 in-vitro ABAARP [NH3+]C[C@H]1CC[C@@H]1C[NH3+] 5848947 169216402 /nfs/dbraw/zinc/21/64/02/169216402.db2.gz ZBLACDIKXKCJGF-PHDIDXHHSA-N 2 0 114.192 -0.070 50 0 ABAARP [NH3+]C[C@H]1CC[NH2+]C1 4682894 169216442 /nfs/dbraw/zinc/21/64/42/169216442.db2.gz OQCUGPQOZNYIMV-RXMQYKEDSA-N 2 0 100.165 -0.445 50 0 ABAARP [NH3+][C@@H]1CC=CC[C@H]1[NH3+] 19367324 169250626 /nfs/dbraw/zinc/25/06/26/169250626.db2.gz ZDENNVQHCXLZDN-PHDIDXHHSA-N 2 0 112.176 -0.009 50 0 ABAARP [NH3+][C@@H]1CCC[NH2+]C1 19361605 169252490 /nfs/dbraw/zinc/25/24/90/169252490.db2.gz PEUGKEHLRUVPAN-RXMQYKEDSA-N 2 0 100.165 -0.303 50 0 in-vitro ABAARP [NH3+][C@@H]1CCC[C@H]1[NH3+] 19367535 169252806 /nfs/dbraw/zinc/25/28/06/169252806.db2.gz MYJQGGALXPHWLV-RFZPGFLSSA-N 2 0 100.165 -0.175 50 0 in-vitro ABAARP [NH3+][C@@H]1CC[C@@H]([NH3+])C1 39118064 169255169 /nfs/dbraw/zinc/25/51/69/169255169.db2.gz ZQWRZCZEOLZBQF-RFZPGFLSSA-N 2 0 100.165 -0.175 50 0 ABAARP N[C@@H]1C[NH2+]CC[C@H]1F 88243526 169256435 /nfs/dbraw/zinc/25/64/35/169256435.db2.gz TUPWXEMZUIDTEF-RFZPGFLSSA-N 2 0 118.155 -0.355 50 0 in-vitro ABAARP N[C@@H]1C[NH2+]CC12CC2 36458495 169257303 /nfs/dbraw/zinc/25/73/03/169257303.db2.gz VBTBUCYRQSUCCE-RXMQYKEDSA-N 2 0 112.176 -0.303 50 0 in-vitro ABAARP N[C@@H]1C[NH2+]CC[C@@H]1F 88243529 169257796 /nfs/dbraw/zinc/25/77/96/169257796.db2.gz TUPWXEMZUIDTEF-CRCLSJGQSA-N 2 0 118.155 -0.355 50 0 in-vitro ABAARP [NH3+][C@H]1CC=CC[C@@H]1[NH3+] 19361527 169271294 /nfs/dbraw/zinc/27/12/94/169271294.db2.gz ZDENNVQHCXLZDN-WDSKDSINSA-N 2 0 112.176 -0.009 50 0 ABAARP [NH3+][C@H]1CCC[NH2+]C1 19361607 169272871 /nfs/dbraw/zinc/27/28/71/169272871.db2.gz PEUGKEHLRUVPAN-YFKPBYRVSA-N 2 0 100.165 -0.303 50 0 in-vitro ABAARP [NH3+][C@H]1CCC[C@@H]1[NH3+] 19366145 169273279 /nfs/dbraw/zinc/27/32/79/169273279.db2.gz MYJQGGALXPHWLV-WHFBIAKZSA-N 2 0 100.165 -0.175 50 0 in-vitro ABAARP [NH3+][C@H]1CCC[C@H]1[NH3+] 5848806 169273698 /nfs/dbraw/zinc/27/36/98/169273698.db2.gz MYJQGGALXPHWLV-SYDPRGILSA-N 2 0 100.165 -0.175 50 0 in-vitro ABAARP [NH3+][C@H]1CC[C@H]([NH3+])C1 39118066 169275638 /nfs/dbraw/zinc/27/56/38/169275638.db2.gz ZQWRZCZEOLZBQF-WHFBIAKZSA-N 2 0 100.165 -0.175 50 0 ABAARP [NH3+][C@H]1CC[C@@H]([NH3+])C1 39118061 169275945 /nfs/dbraw/zinc/27/59/45/169275945.db2.gz ZQWRZCZEOLZBQF-SYDPRGILSA-N 2 0 100.165 -0.175 50 0 in-vitro ABAARP [NH3+][C@H]1COC[C@@H]1N1CCCC1 29866056 169277532 /nfs/dbraw/zinc/27/75/32/169277532.db2.gz MPUPFMVCVAXZKQ-YUMQZZPRSA-N 2 0 156.229 -0.192 50 0 in-vitro ABAARP [NH3+][C@H]1C[C@H]([NH3+])C1 102200108 169278338 /nfs/dbraw/zinc/27/83/38/169278338.db2.gz UYLSVYARXBFEKV-ZXZARUISSA-N 2 0 86.138 -0.565 50 0 ABAARP [NH3+][C@H]1C[C@@H]([NH3+])C1 102237416 169278585 /nfs/dbraw/zinc/27/85/85/169278585.db2.gz UYLSVYARXBFEKV-JPYJGEKTSA-N 2 0 86.138 -0.565 50 0 ABAARP [NH3+][C@H]1[C@@H]2C[NH2+]C[C@H]12 104597840 169281585 /nfs/dbraw/zinc/28/15/85/169281585.db2.gz MNUHYQZBNHDABI-SCDXWVJYSA-N 2 0 98.149 -0.837 50 0 in-vitro ABAARP O=C(C1CC[NH2+]CC1)N1CC[NH2+]CC1 32021112 169317656 /nfs/dbraw/zinc/31/76/56/169317656.db2.gz LEBFHRAQVDYHQE-UHFFFAOYSA-N 2 0 197.282 -0.582 50 0 in-vitro ABAARP O=C(C[NH+]1CCCC1)N1CC[NH2+]CC1 19685369 169320123 /nfs/dbraw/zinc/32/01/23/169320123.db2.gz JSXNAFSAVGIEML-UHFFFAOYSA-N 2 0 197.282 -0.486 50 0 in-vitro ABAARP [NH3+]C[C@H]1C[N@H+]2CCCN1CC2 225388275 169216993 /nfs/dbraw/zinc/21/69/93/169216993.db2.gz XHAUNLNGFVMFRR-QMMMGPOBSA-N 2 0 155.245 -0.665 50 0 in-vitro ABAARP [NH3+]C[C@H]1CC[C@H]1C[NH3+] 5848870 169217102 /nfs/dbraw/zinc/21/71/02/169217102.db2.gz ZBLACDIKXKCJGF-OLQVQODUSA-N 2 0 114.192 -0.070 50 0 ABAARP [NH3+]C[C@H]1C[NH2+]CCC12OCCO2 95644177 169217191 /nfs/dbraw/zinc/21/71/91/169217191.db2.gz KUBWCLFVLBAPIE-ZETCQYMHSA-N 2 0 172.228 -0.702 50 0 ABAARP [NH3+]C[C@H]1C[N@@H+]2CCC[C@@H]2CO1 32005779 169217671 /nfs/dbraw/zinc/21/76/71/169217671.db2.gz JIAZNRIERWGWTE-SFYZADRCSA-N 2 0 156.229 -0.192 50 0 in-vitro ABAARP O=C1C[N@H+](CC2CC[NH2+]CC2)CCN1 42783265 169377897 /nfs/dbraw/zinc/37/78/97/169377897.db2.gz FAIVMIJDIUAHNX-UHFFFAOYSA-N 2 0 197.282 -0.582 50 0 ABAARP [NH3+]CC1(C[NH3+])CCOCC1 1846308 171003026 /nfs/dbraw/zinc/00/30/26/171003026.db2.gz HFAYPKGISTWLIZ-UHFFFAOYSA-N 2 0 144.218 -0.299 50 0 in-man ABAARP [NH3+]C1CC[NH2+]CC1 2381215 171005252 /nfs/dbraw/zinc/00/52/52/171005252.db2.gz BCIIMDOZSUCSEN-UHFFFAOYSA-N 2 0 100.165 -0.303 50 0 in-vitro ABAARP CN1CCC([NH2+]CCO)CC1 2522991 171005989 /nfs/dbraw/zinc/00/59/89/171005989.db2.gz JOXBDJWQOVQCOT-UHFFFAOYSA-N 2 0 158.245 -0.338 50 0 in-vitro ABAARP C[NH+](C)CCOCC[N@H+](C)CCO 2567315 171007535 /nfs/dbraw/zinc/00/75/35/171007535.db2.gz NCUPDIHWMQEDPR-UHFFFAOYSA-N 2 0 190.287 -0.511 50 0 in-vitro ABAARP [NH3+]CC1CC[NH+](CCO)CC1 4716450 171014000 /nfs/dbraw/zinc/01/40/00/171014000.db2.gz VKMYXOQRUXXUHE-UHFFFAOYSA-N 2 0 158.245 -0.351 50 0 ABAARP C[NH+]1CCC(O)(C[NH3+])CC1 6677816 171020220 /nfs/dbraw/zinc/02/02/20/171020220.db2.gz JUHFGHWNBYGKCW-UHFFFAOYSA-N 2 0 144.218 -0.598 50 0 in-vitro ABAARP C[NH+]1CCC(O)(CC[NH3+])CC1 19090876 171033427 /nfs/dbraw/zinc/03/34/27/171033427.db2.gz DXBAGIYZNRUVOM-UHFFFAOYSA-N 2 0 158.245 -0.208 50 0 in-vitro ABAARP C1C[NH2+]CC[NH2+]C1 19230128 171033542 /nfs/dbraw/zinc/03/35/42/171033542.db2.gz FQUYSHZXSKYCSY-UHFFFAOYSA-N 2 0 100.165 -0.431 50 0 ABAARP CN(CC[NH3+])C1CC[NH+](C)CC1 19256799 171033818 /nfs/dbraw/zinc/03/38/18/171033818.db2.gz SBWIQUHNQMPHKV-UHFFFAOYSA-N 2 0 171.288 -0.029 50 0 ABAARP CC[NH+](CC)CC(=O)N1CC[NH2+]CC1 19685368 171034978 /nfs/dbraw/zinc/03/49/78/171034978.db2.gz DPCKIUMLFZFUDC-UHFFFAOYSA-N 2 0 199.298 -0.240 50 0 in-vitro ABAARP C[NH+]1CCC(N2CC[NH2+]CC2)CC1 19688606 171035016 /nfs/dbraw/zinc/03/50/16/171035016.db2.gz OHUMKYGINIODOY-UHFFFAOYSA-N 2 0 183.299 -0.014 50 0 in-vitro ABAARP CN1CC[NH2+]CC12CC[NH+](C)CC2 20381079 171038534 /nfs/dbraw/zinc/03/85/34/171038534.db2.gz OZZWRQIYSVCVKL-UHFFFAOYSA-N 2 0 183.299 -0.014 50 0 in-vitro ABAARP C1C[NH+]=C(C2CC[NH2+]CC2)N1 22011667 171041998 /nfs/dbraw/zinc/04/19/98/171041998.db2.gz RDWUXQDZNMKDMO-UHFFFAOYSA-N 2 0 153.229 -0.012 50 0 ABAARP [NH3+]C1CC[NH+](CCO)CC1 22178285 171042117 /nfs/dbraw/zinc/04/21/17/171042117.db2.gz NMWIFNPFFNFXPB-UHFFFAOYSA-N 2 0 144.218 -0.598 50 0 in-vitro ABAARP CN(C(=O)CC[NH3+])C1CC[NH+](C)CC1 22215906 171042221 /nfs/dbraw/zinc/04/22/21/171042221.db2.gz VHDDBOJRMBYJGM-UHFFFAOYSA-N 2 0 199.298 -0.112 50 0 ABAARP C[NH+]1CCC(N2C[C@H]([NH3+])CC2=O)CC1 35679554 171059252 /nfs/dbraw/zinc/05/92/52/171059252.db2.gz OTQQYNMIFNGVMZ-MRVPVSSYSA-N 2 0 197.282 -0.360 50 0 ABAARP C[NH+]1CCC(N2C[C@@H]([NH3+])CC2=O)CC1 35679556 171059432 /nfs/dbraw/zinc/05/94/32/171059432.db2.gz OTQQYNMIFNGVMZ-QMMMGPOBSA-N 2 0 197.282 -0.360 50 0 ABAARP [NH3+]CC1([NH3+])CCOCC1 36304943 171060417 /nfs/dbraw/zinc/06/04/17/171060417.db2.gz QASGCEYWUQMUCV-UHFFFAOYSA-N 2 0 130.191 -0.547 50 0 in-vitro ABAARP C[NH+]1CCC(NC(=O)C[NH3+])CC1 37267593 171063272 /nfs/dbraw/zinc/06/32/72/171063272.db2.gz WKHFGQLWQPTVJR-UHFFFAOYSA-N 2 0 171.244 -0.845 50 0 ABAARP C[NH+]1CCC(NCC[NH3+])CC1 37712284 171065233 /nfs/dbraw/zinc/06/52/33/171065233.db2.gz SINGLPBIGBATOH-UHFFFAOYSA-N 2 0 157.261 -0.371 50 0 ABAARP [NH3+]CC1C[NH2+]C1 38526282 171069964 /nfs/dbraw/zinc/06/99/64/171069964.db2.gz VMAXJDJIFGIBGH-UHFFFAOYSA-N 2 0 86.138 -0.836 50 0 in-vitro ABAARP C[NH+](C)CCOCC[NH3+] 39077984 171073617 /nfs/dbraw/zinc/07/36/17/171073617.db2.gz MIOZXHSALLZYTG-UHFFFAOYSA-N 2 0 132.207 -0.477 50 0 in-vitro ABAARP C[N@@H+]1CCC[C@@H](N2CC[NH2+]CC2)C1 39114401 171075458 /nfs/dbraw/zinc/07/54/58/171075458.db2.gz HBGWJGMJKRYBLI-SNVBAGLBSA-N 2 0 183.299 -0.014 50 0 in-vitro ABAARP C[NH+](C)CCO[C@@H]1CC[NH2+]C1 39381620 171078875 /nfs/dbraw/zinc/07/88/75/171078875.db2.gz JGUJECMONXPQGD-MRVPVSSYSA-N 2 0 158.245 -0.074 50 0 in-vitro ABAARP C[N@@H+]1CCc2[nH]c(=O)c(C[NH3+])cc2C1 43404656 171087559 /nfs/dbraw/zinc/08/75/59/171087559.db2.gz NALWZFIFYNNTBT-UHFFFAOYSA-N 2 0 193.250 -0.179 50 0 ABAARP C[NH+]1CCC(NC(N)=[NH2+])CC1 53278524 171098284 /nfs/dbraw/zinc/09/82/84/171098284.db2.gz FZJIXKGDTSBAQT-UHFFFAOYSA-N 2 0 156.233 -0.436 50 0 ABAARP C[N@@H+]1CCOC[C@@H](C[NH3+])C1 59270585 171101409 /nfs/dbraw/zinc/10/14/09/171101409.db2.gz YZJWJJKVRIVGCG-ZETCQYMHSA-N 2 0 144.218 -0.477 50 0 in-vitro ABAARP C[N@@H+]1CCOC[C@H](C[NH3+])C1 59270582 171101620 /nfs/dbraw/zinc/10/16/20/171101620.db2.gz YZJWJJKVRIVGCG-SSDOTTSWSA-N 2 0 144.218 -0.477 50 0 in-vitro ABAARP C1C[NH2+]CC2(C1)C[NH2+]C2 59711726 171102308 /nfs/dbraw/zinc/10/23/08/171102308.db2.gz IQBNSQTZCBFXGL-UHFFFAOYSA-N 2 0 126.203 -0.041 50 0 ABAARP C[NH+](C)CC(=O)N[C@@H]1CCC[NH2+]C1 67801266 171104914 /nfs/dbraw/zinc/10/49/14/171104914.db2.gz RVXWRTNBAGWEQH-MRVPVSSYSA-N 2 0 185.271 -0.584 50 0 ABAARP C[NH+](C)CC(=O)NCC[C@@H]1CCC[NH2+]1 72343390 171110959 /nfs/dbraw/zinc/11/09/59/171110959.db2.gz MPITVBBQNXKFQS-VIFPVBQESA-N 2 0 199.298 -0.194 50 0 ABAARP C[NH+](C)CC(=O)NCC[C@H]1CCC[NH2+]1 72343391 171111021 /nfs/dbraw/zinc/11/10/21/171111021.db2.gz MPITVBBQNXKFQS-SECBINFHSA-N 2 0 199.298 -0.194 50 0 ABAARP C[NH+]1CC(CC[NH3+])C1 82835598 171124900 /nfs/dbraw/zinc/12/49/00/171124900.db2.gz YGSQGWLRGUDBKG-UHFFFAOYSA-N 2 0 114.192 -0.103 50 0 in-vitro ABAARP [NH3+]C12CC([NH3+])(C1)C2 85345028 171132556 /nfs/dbraw/zinc/13/25/56/171132556.db2.gz QXAJEURIVBSWIL-UHFFFAOYSA-N 2 0 98.149 -0.421 50 0 in-vitro ABAARP C[NH+](C)CC(=O)N1CCC[C@H]([NH3+])C1 83574242 171182836 /nfs/dbraw/zinc/18/28/36/171182836.db2.gz MJZVQDZCHWAKKA-QMMMGPOBSA-N 2 0 185.271 -0.502 50 0 ABAARP C[NH+](C)CC(=O)N1CCC[C@@H]([NH3+])C1 83574245 171183028 /nfs/dbraw/zinc/18/30/28/171183028.db2.gz MJZVQDZCHWAKKA-MRVPVSSYSA-N 2 0 185.271 -0.502 50 0 ABAARP C[NH+](C)CC(=O)N[C@H]1CC[C@H]([NH3+])CC1 255190515 171187625 /nfs/dbraw/zinc/18/76/25/171187625.db2.gz XSWWERMVUITBTB-KYZUINATSA-N 2 0 199.298 -0.066 50 0 ABAARP [NH3+]CC1(O)CC[NH2+]CC1 34321185 171212706 /nfs/dbraw/zinc/21/27/06/171212706.db2.gz ZDHMXTGSYSKPDQ-UHFFFAOYSA-N 2 0 130.191 -0.940 50 0 in-vitro ABAARP C[NH+](C)CCO[C@H]1CC[NH2+]C1 39381621 171078804 /nfs/dbraw/zinc/07/88/04/171078804.db2.gz JGUJECMONXPQGD-QMMMGPOBSA-N 2 0 158.245 -0.074 50 0 in-vitro ABAARP C[NH+](C)CC(=O)N1CCC[NH2+]CC1 42354479 171217556 /nfs/dbraw/zinc/21/75/56/171217556.db2.gz IDPUYDDXFHUZFD-UHFFFAOYSA-N 2 0 185.271 -0.630 50 0 ABAARP [NH3+]C/C=C\C[NH3+] 5663589 171221666 /nfs/dbraw/zinc/22/16/66/171221666.db2.gz FPYGTMVTDDBHRP-UPHRSURJSA-N 2 0 86.138 -0.540 50 0 in-vitro ABAARP C[NH+](C)CC(=O)N[C@@H]1CCC[NH2+]CC1 19686416 171223879 /nfs/dbraw/zinc/22/38/79/171223879.db2.gz MTLCZUMFHZTWMF-SECBINFHSA-N 2 0 199.298 -0.194 50 0 ABAARP OCC[NH2+]C1CC[NH2+]CC1 38040813 351478491 /nfs/dbraw/zinc/47/84/91/351478491.db2.gz VIKFGJBBIPPPKK-UHFFFAOYSA-N 2 0 144.218 -0.680 50 0 in-vitro ABAARP CCO[C@@H](C[NH3+])C[NH+](C)C 62739394 351589921 /nfs/dbraw/zinc/58/99/21/351589921.db2.gz SVPPLRARFDBPGQ-ZETCQYMHSA-N 2 0 146.234 -0.088 50 0 ABAARP C[NH+](C)CCOC1C[NH2+]C1 62809904 229147201 /nfs/dbraw/zinc/14/72/01/229147201.db2.gz USVPMVJKKQVSLU-UHFFFAOYSA-N 2 0 144.218 -0.464 50 0 ABAARP COC(=O)C(CC[NH3+])CC[NH3+] 253180646 325636473 /nfs/dbraw/zinc/63/64/73/325636473.db2.gz DTOAVIKYYOJLJN-UHFFFAOYSA-N 2 0 160.217 -0.527 50 0 ABAARP CC(=O)SCC(C[NH3+])C[NH3+] 238126159 325631105 /nfs/dbraw/zinc/63/11/05/325631105.db2.gz AWSYDHCLQNKMAD-UHFFFAOYSA-N 2 0 162.258 -0.200 50 0 ABAARP CN1C[C@]2(C)C[NH2+]C[C@](C)(C1)C2O 374882 342935138 /nfs/dbraw/zinc/93/51/38/342935138.db2.gz HDNDFGNEEKOHMW-PBINXNQUSA-N 2 0 184.283 -0.092 50 0 in-vitro ABAARP C1CNCCC[NH2+]CCC[NH2+]C1 389490 342936074 /nfs/dbraw/zinc/93/60/74/342936074.db2.gz VQFZKDXSJZVGDA-UHFFFAOYSA-N 2 0 171.288 -0.061 50 0 in-vitro ABAARP CN1CCO[C@@H](C[NH3+])C1 1296006 342944121 /nfs/dbraw/zinc/94/41/21/342944121.db2.gz SOBFKNVNVLNAJQ-LURJTMIESA-N 2 0 130.191 -0.724 50 0 in-vitro ABAARP CN1CCO[C@H](C[NH3+])C1 1296009 342944161 /nfs/dbraw/zinc/94/41/61/342944161.db2.gz SOBFKNVNVLNAJQ-ZCFIWIBFSA-N 2 0 130.191 -0.724 50 0 in-vitro ABAARP CN(CCC[NH3+])CCC[NH3+] 1586449 342949628 /nfs/dbraw/zinc/94/96/28/342949628.db2.gz KMBPCQSCMCEPMU-UHFFFAOYSA-N 2 0 145.250 -0.384 50 0 in-vitro ABAARP C[NH2+]CCC[NH3+] 1586437 342949647 /nfs/dbraw/zinc/94/96/47/342949647.db2.gz QHJABUZHRJTCAR-UHFFFAOYSA-N 2 0 88.154 -0.445 50 0 in-vitro ABAARP C[NH+](C)CCC[NH3+] 1587811 342949688 /nfs/dbraw/zinc/94/96/88/342949688.db2.gz IUNMPGNGSSIWFP-UHFFFAOYSA-N 2 0 102.181 -0.103 50 0 in-vitro ABAARP CN(CC[NH+](C)C)C(N)=[NH2+] 1606363 342951742 /nfs/dbraw/zinc/95/17/42/342951742.db2.gz COQQDPGSXXFGRE-UHFFFAOYSA-N 2 0 144.222 -0.627 50 0 ABAARP C[C@H]([NH3+])CC[NH3+] 1683304 342958055 /nfs/dbraw/zinc/95/80/55/342958055.db2.gz RGTXVXDNHPWPHH-BYPYZUCNSA-N 2 0 88.154 -0.318 50 0 in-vitro ABAARP C[NH2+]CCC[NH2+]C 1744499 342963504 /nfs/dbraw/zinc/96/35/04/342963504.db2.gz UQUPIHHYKUEXQD-UHFFFAOYSA-N 2 0 102.181 -0.185 50 0 in-vitro ABAARP C[C@H](C[NH3+])CC[NH3+] 1851596 342965220 /nfs/dbraw/zinc/96/52/20/342965220.db2.gz GGQJPAQXCYUEKB-YFKPBYRVSA-N 2 0 102.181 -0.070 50 0 ABAARP CN1CCN(C(N)=[NH2+])CC1 2236368 342970769 /nfs/dbraw/zinc/97/07/69/342970769.db2.gz JJAQEBBJCVBCKC-UHFFFAOYSA-N 2 0 142.206 -0.873 50 0 in-vitro ABAARP C[NH2+]CCOCCOCC[NH2+]C 2512233 342973291 /nfs/dbraw/zinc/97/32/91/342973291.db2.gz MRULVAADQTWBTF-UHFFFAOYSA-N 2 0 176.260 -0.542 50 0 ABAARP C[NH2+]C1CC[NH2+]CC1 2555313 342976329 /nfs/dbraw/zinc/97/63/29/342976329.db2.gz FHTGZDVYPCEHFQ-UHFFFAOYSA-N 2 0 114.192 -0.042 50 0 in-vitro ABAARP C[N@@H+]1CC[C@H](C[NH3+])C1 2559669 342976461 /nfs/dbraw/zinc/97/64/61/342976461.db2.gz BAOBZCAXECCBQL-ZCFIWIBFSA-N 2 0 114.192 -0.103 50 0 in-vitro ABAARP C[N@H+](CCO)CCC[NH3+] 2562548 342977025 /nfs/dbraw/zinc/97/70/25/342977025.db2.gz UOQYWMZLTNEIFI-UHFFFAOYSA-N 2 0 132.207 -0.741 50 0 ABAARP C[NH+](C)CCC[NH2+]CCC(N)=O 2565648 342977365 /nfs/dbraw/zinc/97/73/65/342977365.db2.gz NBANCPUCRZJYPJ-UHFFFAOYSA-N 2 0 173.260 -0.597 50 0 ABAARP C[NH+](C)CCCNCCC[NH3+] 2572127 342978020 /nfs/dbraw/zinc/97/80/20/342978020.db2.gz OMKZWUPRGQMQJC-UHFFFAOYSA-N 2 0 159.277 -0.124 50 0 ABAARP CC(C)[NH+]1CCN(C(=O)CC[NH3+])CC1 2599534 342979657 /nfs/dbraw/zinc/97/96/57/342979657.db2.gz NSIJPXZTZFRONL-UHFFFAOYSA-N 2 0 199.298 -0.112 50 0 in-vitro ABAARP CC12C[NH2+]CC(C)(C[NH2+]C1)C2O 4025647 342986465 /nfs/dbraw/zinc/98/64/65/342986465.db2.gz BOGILKOPDDCGBY-UHFFFAOYSA-N 2 0 170.256 -0.434 50 0 biogenic ABAARP CCCCNC(=[NH2+])NC(N)=[NH2+] 4097425 342987410 /nfs/dbraw/zinc/98/74/10/342987410.db2.gz XSEUMFJMFFMCIU-UHFFFAOYSA-N 2 0 157.221 -0.206 50 0 investigational ABAARP C[NH+](C)CCC(N)=[NH2+] 4203415 342988136 /nfs/dbraw/zinc/98/81/36/342988136.db2.gz LIYWOKKWHOKFBA-UHFFFAOYSA-N 2 0 115.180 -0.126 50 0 in-vitro ABAARP C[NH+](C)CCNC(=O)C1CC[NH2+]CC1 4298663 342990519 /nfs/dbraw/zinc/99/05/19/342990519.db2.gz BQVGYEIUFWMNHH-UHFFFAOYSA-N 2 0 199.298 -0.336 50 0 in-vitro ABAARP C[NH+](C)CCN1CC[NH2+]CCC1=O 5878982 343009062 /nfs/dbraw/zinc/00/90/62/343009062.db2.gz NEYJQNBUBDIATQ-UHFFFAOYSA-N 2 0 185.271 -0.630 50 0 ABAARP C[C@H]([NH3+])[C@@H](C)[NH3+] 6487373 343014764 /nfs/dbraw/zinc/01/47/64/343014764.db2.gz GHWVXCQZPNWFRO-ZXZARUISSA-N 2 0 88.154 -0.319 50 0 in-vitro ABAARP CCC12C[NH2+]CC(C)(C[NH2+]C1)[C@H]2O 8733305 343020852 /nfs/dbraw/zinc/02/08/52/343020852.db2.gz CWSIESKTXJNZRY-XNWIYYODSA-N 2 0 184.283 -0.044 50 0 ABAARP C[NH+](C)CCCNC(=O)CC[NH3+] 11755122 343024350 /nfs/dbraw/zinc/02/43/50/343024350.db2.gz CKBSAZMXMFCAGN-UHFFFAOYSA-N 2 0 173.260 -0.597 50 0 ABAARP C[NH+](C)CCNC(=O)[C@@H]1CCC[NH2+]1 11754374 343024550 /nfs/dbraw/zinc/02/45/50/343024550.db2.gz OGKWRFTWOUSVGZ-QMMMGPOBSA-N 2 0 185.271 -0.584 50 0 ABAARP C[NH+](C)CCCNC(=O)C[NH3+] 11956631 343027075 /nfs/dbraw/zinc/02/70/75/343027075.db2.gz ABVCONHESCROSS-UHFFFAOYSA-N 2 0 159.233 -0.987 50 0 ABAARP CC(C)[C@H]([NH3+])C(=O)NCC[NH+](C)C 11958311 343027851 /nfs/dbraw/zinc/02/78/51/343027851.db2.gz LBQSHNGMKJQOTR-QMMMGPOBSA-N 2 0 187.287 -0.353 50 0 ABAARP C[N@@H+]1CC[C@@H](C[NH3+])C1 12404775 343031064 /nfs/dbraw/zinc/03/10/64/343031064.db2.gz BAOBZCAXECCBQL-LURJTMIESA-N 2 0 114.192 -0.103 50 0 in-vitro ABAARP CCC12C[NH2+]CC(C)(C[NH2+]C1)[C@@H]2O 12892887 343032400 /nfs/dbraw/zinc/03/24/00/343032400.db2.gz CWSIESKTXJNZRY-IDKOKCKLSA-N 2 0 184.283 -0.044 50 0 biogenic ABAARP C[NH2+]CC1CC[NH+](CCO)CC1 19088929 343049948 /nfs/dbraw/zinc/04/99/48/343049948.db2.gz RXCPBQXAPWOOKT-UHFFFAOYSA-N 2 0 172.272 -0.090 50 0 in-vitro ABAARP C[N@H+](CCO)C1CC[NH2+]CC1 19091077 343050181 /nfs/dbraw/zinc/05/01/81/343050181.db2.gz JLIYHWHUFAHROT-UHFFFAOYSA-N 2 0 158.245 -0.338 50 0 in-vitro ABAARP CN1CC[NH+](CCCC[NH3+])CC1 19269373 343052587 /nfs/dbraw/zinc/05/25/87/343052587.db2.gz NXKRSMDVDRFSBV-UHFFFAOYSA-N 2 0 171.288 -0.027 50 0 in-vitro ABAARP C[NH2+]CCN(C)CC[NH2+]C 19365687 343053185 /nfs/dbraw/zinc/05/31/85/343053185.db2.gz ODZZIKZQNODXFS-UHFFFAOYSA-N 2 0 145.250 -0.643 50 0 in-vitro ABAARP C[NH+]1CCN(CCC[NH3+])CC1 19366248 343053488 /nfs/dbraw/zinc/05/34/88/343053488.db2.gz RGUABPVONIGVAT-UHFFFAOYSA-N 2 0 157.261 -0.417 50 0 in-vitro ABAARP C[NH+](C)CCNC(=O)[C@H]1CCC[NH2+]1 19411158 343054399 /nfs/dbraw/zinc/05/43/99/343054399.db2.gz OGKWRFTWOUSVGZ-MRVPVSSYSA-N 2 0 185.271 -0.584 50 0 ABAARP C[NH+](C)CCNC(=O)[C@H]1CCCC[NH2+]1 19408502 343054545 /nfs/dbraw/zinc/05/45/45/343054545.db2.gz IMLLYZIVHRAGLK-SECBINFHSA-N 2 0 199.298 -0.194 50 0 ABAARP C[NH+](C)CCNC(=O)[C@H]1CCC[NH2+]C1 19411698 343054576 /nfs/dbraw/zinc/05/45/76/343054576.db2.gz WWUMLSAWZXIAKC-VIFPVBQESA-N 2 0 199.298 -0.336 50 0 ABAARP C[NH+](C)CCN1CC[C@@H](C[NH3+])C1 19470614 343055496 /nfs/dbraw/zinc/05/54/96/343055496.db2.gz UGPZYJIYGKMADR-VIFPVBQESA-N 2 0 171.288 -0.171 50 0 ABAARP C[NH+](C)CCN1CC[C@H](C[NH3+])C1 19470616 343055633 /nfs/dbraw/zinc/05/56/33/343055633.db2.gz UGPZYJIYGKMADR-SECBINFHSA-N 2 0 171.288 -0.171 50 0 ABAARP C[NH2+]CC(=O)NCCC[NH+](C)C 19505816 343056490 /nfs/dbraw/zinc/05/64/90/343056490.db2.gz ZZVJHSHBBBGDAD-UHFFFAOYSA-N 2 0 173.260 -0.726 50 0 ABAARP C[NH+]1CCN(C2CC[NH2+]CC2)CC1 19504179 343056574 /nfs/dbraw/zinc/05/65/74/343056574.db2.gz MRYYJGQKVGZGSB-UHFFFAOYSA-N 2 0 183.299 -0.014 50 0 in-vitro ABAARP C[NH2+]CC(=O)N(C)C1CC[NH+](C)CC1 19502214 343056750 /nfs/dbraw/zinc/05/67/50/343056750.db2.gz JAJZQBPMEXUMAM-UHFFFAOYSA-N 2 0 199.298 -0.242 50 0 in-vitro ABAARP C[NH+](C)CCCNC(=O)C(C)(C)[NH3+] 19672359 343057992 /nfs/dbraw/zinc/05/79/92/343057992.db2.gz ZLTBGCQUKZJWLU-UHFFFAOYSA-N 2 0 187.287 -0.208 50 0 ABAARP C[NH+]1CCN(CC(C)(C)[NH3+])CC1 19685456 343058124 /nfs/dbraw/zinc/05/81/24/343058124.db2.gz GBADJQGJTQQHGC-UHFFFAOYSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[NH+](C)CCNC(=O)C(C)(C)[NH3+] 19672355 343058137 /nfs/dbraw/zinc/05/81/37/343058137.db2.gz ZWBOQQBDLDVJPM-UHFFFAOYSA-N 2 0 173.260 -0.599 50 0 ABAARP C[NH+](C)CCC(=O)N1CC[NH2+]CC1 19685406 343058177 /nfs/dbraw/zinc/05/81/77/343058177.db2.gz WHMRWXPMDQJNMB-UHFFFAOYSA-N 2 0 185.271 -0.630 50 0 ABAARP C[NH+](C)CC(=O)N[C@H]1CCC[NH2+]CC1 19686418 343058424 /nfs/dbraw/zinc/05/84/24/343058424.db2.gz MTLCZUMFHZTWMF-VIFPVBQESA-N 2 0 199.298 -0.194 50 0 ABAARP C[NH+](C)CCCN1CC[NH2+]CC1 19702602 343058470 /nfs/dbraw/zinc/05/84/70/343058470.db2.gz YJRGRZJKGMBHIB-UHFFFAOYSA-N 2 0 171.288 -0.157 50 0 biogenic,in-vitro ABAARP CC(C)[NH+]1CCN(CC[NH3+])CC1 19688072 343058647 /nfs/dbraw/zinc/05/86/47/343058647.db2.gz AIGDWIXUUOVPGQ-UHFFFAOYSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[NH+]1CCN(CC[NH3+])CC1 19735203 343059321 /nfs/dbraw/zinc/05/93/21/343059321.db2.gz GOWUDHPKGOIDIX-UHFFFAOYSA-N 2 0 143.234 -0.808 50 0 in-vitro ABAARP CC[C@@H]([NH3+])CN1CC[NH+](C)CC1 19735724 343059375 /nfs/dbraw/zinc/05/93/75/343059375.db2.gz NBCYAZLIOUSHBB-SECBINFHSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[C@H](C[NH3+])N1CC[NH+](C)CC1 19735762 343059411 /nfs/dbraw/zinc/05/94/11/343059411.db2.gz WQFHGCFNHAPPTM-MRVPVSSYSA-N 2 0 157.261 -0.419 50 0 in-vitro ABAARP C[NH2+]CCCN1CC[NH+](C)CC1 19736975 343059436 /nfs/dbraw/zinc/05/94/36/343059436.db2.gz HUGARFACUNSTSF-UHFFFAOYSA-N 2 0 171.288 -0.157 50 0 in-vitro ABAARP CC[C@H]([NH3+])CN1CC[NH+](C)CC1 19735725 343059568 /nfs/dbraw/zinc/05/95/68/343059568.db2.gz NBCYAZLIOUSHBB-VIFPVBQESA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[NH2+]CCC[NH2+]CCCO 19737007 343059934 /nfs/dbraw/zinc/05/99/34/343059934.db2.gz MACUIIDPQRMQQL-UHFFFAOYSA-N 2 0 146.234 -0.432 50 0 ABAARP C[C@H]([NH3+])CN1CC[NH+](C)CC1 19821160 343061364 /nfs/dbraw/zinc/06/13/64/343061364.db2.gz MWCFQIQMAIQSCI-QMMMGPOBSA-N 2 0 157.261 -0.419 50 0 in-vitro ABAARP C[NH+](C)CCN1CC[NH2+]CC1 19818808 343061595 /nfs/dbraw/zinc/06/15/95/343061595.db2.gz LGDNSGSJKBIVFG-UHFFFAOYSA-N 2 0 157.261 -0.547 50 0 in-vitro ABAARP CN(CCC[NH3+])CC[NH+](C)C 19834706 343061953 /nfs/dbraw/zinc/06/19/53/343061953.db2.gz IZUBSJKGMRQKIC-UHFFFAOYSA-N 2 0 159.277 -0.171 50 0 in-vitro ABAARP CN(C)C(=O)C[NH+]1CCC(C[NH3+])CC1 19843237 343062163 /nfs/dbraw/zinc/06/21/63/343062163.db2.gz TYXUQMHMWWACRU-UHFFFAOYSA-N 2 0 199.298 -0.255 50 0 ABAARP C[NH+]1CCN(C[C@@H]2CCC[NH2+]2)CC1 19852648 343062334 /nfs/dbraw/zinc/06/23/34/343062334.db2.gz RYMLMKVNJHMVEH-JTQLQIEISA-N 2 0 183.299 -0.014 50 0 in-vitro ABAARP CCC[NH+]1CCN(CC[NH3+])CC1 19933467 343064451 /nfs/dbraw/zinc/06/44/51/343064451.db2.gz ATEODQJDWRKKOG-UHFFFAOYSA-N 2 0 171.288 -0.027 50 0 ABAARP C[C@H](C[NH3+])CN1CC[NH+](C)CC1 19929704 343064534 /nfs/dbraw/zinc/06/45/34/343064534.db2.gz XXSQACLXBZQBST-SECBINFHSA-N 2 0 171.288 -0.171 50 0 in-vitro ABAARP C[NH+]1CCN(C[C@H]2CCC[NH2+]2)CC1 20071620 343066827 /nfs/dbraw/zinc/06/68/27/343066827.db2.gz RYMLMKVNJHMVEH-SNVBAGLBSA-N 2 0 183.299 -0.014 50 0 in-vitro ABAARP C[N@@H+]1CCCN(CC[NH3+])CC1 20217605 343069534 /nfs/dbraw/zinc/06/95/34/343069534.db2.gz DDYKTHJBSBIWNR-UHFFFAOYSA-N 2 0 157.261 -0.417 50 0 in-vitro ABAARP C[N@@H+]1CCCN(CCC[NH3+])CC1 20217606 343069571 /nfs/dbraw/zinc/06/95/71/343069571.db2.gz VRSWRZBNEHRBSL-UHFFFAOYSA-N 2 0 171.288 -0.027 50 0 in-vitro ABAARP C[NH+](C)CCN1CCN(C(N)=[NH2+])CC1 20231052 343070034 /nfs/dbraw/zinc/07/00/34/343070034.db2.gz FWEIZDLDNKUDRG-UHFFFAOYSA-N 2 0 199.302 -0.941 50 0 ABAARP C[C@H]([NH3+])CCN1CC[NH+](C)CC1 20429199 343073173 /nfs/dbraw/zinc/07/31/73/343073173.db2.gz VOOWJBMUJNNMMV-VIFPVBQESA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP CC(C)[NH2+]CCNCC[NH3+] 22028701 343077551 /nfs/dbraw/zinc/07/75/51/343077551.db2.gz BTQYXSSZVKPNLP-UHFFFAOYSA-N 2 0 145.250 -0.467 50 0 ABAARP C[NH+](C)CCN1CCC([NH3+])CC1 22143915 343079440 /nfs/dbraw/zinc/07/94/40/343079440.db2.gz AZYRNUFWKGIZLZ-UHFFFAOYSA-N 2 0 171.288 -0.029 50 0 ABAARP C[NH2+]CCNCC[NH2+]C 22035501 343078126 /nfs/dbraw/zinc/07/81/26/343078126.db2.gz JSKMDUWCNVJQKA-UHFFFAOYSA-N 2 0 131.223 -0.985 50 0 ABAARP CCC[NH2+]CCNCC[NH3+] 22587517 343081711 /nfs/dbraw/zinc/08/17/11/343081711.db2.gz IPMWIVQWGGRTLD-UHFFFAOYSA-N 2 0 145.250 -0.466 50 0 ABAARP C[NH+](C)CCN1CC[NH+](C)CC1 22574477 343081804 /nfs/dbraw/zinc/08/18/04/343081804.db2.gz XFLSMWXCZBIXLV-UHFFFAOYSA-N 2 0 171.288 -0.205 50 0 in-vitro ABAARP CC[C@@H](C[NH3+])N1CC[NH+](C)CC1 23094244 343083341 /nfs/dbraw/zinc/08/33/41/343083341.db2.gz IOUVVJBTUSNJTA-VIFPVBQESA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[C@H](CC[NH3+])N1CC[NH+](C)CC1 23094223 343083474 /nfs/dbraw/zinc/08/34/74/343083474.db2.gz GHMGCKSGDXYVEE-SECBINFHSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP CC[C@H](C[NH3+])N1CC[NH+](C)CC1 23094245 343083483 /nfs/dbraw/zinc/08/34/83/343083483.db2.gz IOUVVJBTUSNJTA-SECBINFHSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[NH+]1CCN(CC2(C[NH3+])CC2)CC1 23094189 343083565 /nfs/dbraw/zinc/08/35/65/343083565.db2.gz FORGGLWHUSAYED-UHFFFAOYSA-N 2 0 183.299 -0.027 50 0 in-vitro ABAARP C[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 26898418 343090883 /nfs/dbraw/zinc/09/08/83/343090883.db2.gz YQURLNGUWNDBIR-KNVOCYPGSA-N 2 0 126.203 -0.233 50 0 in-vitro ABAARP C[NH2+]CCSC(N)=[NH2+] 31373712 343093177 /nfs/dbraw/zinc/09/31/77/343093177.db2.gz KXBXHXMCXDDAFW-UHFFFAOYSA-N 2 0 133.220 -0.168 50 0 ABAARP C[C@H]([NH3+])C[C@H]1C[NH2+]CCN1 32625186 343102596 /nfs/dbraw/zinc/10/25/96/343102596.db2.gz REQCZTUHOYNSOW-BQBZGAKWSA-N 2 0 143.234 -0.715 50 0 in-vitro ABAARP C[C@H](C[NH3+])OC(=O)C1CC[NH2+]CC1 32628449 343102614 /nfs/dbraw/zinc/10/26/14/343102614.db2.gz PUEOMSIMLGBLLQ-SSDOTTSWSA-N 2 0 186.255 -0.124 50 0 in-vitro ABAARP C[C@H]([NH3+])C[C@@H]1C[NH2+]CCN1 32625184 343102695 /nfs/dbraw/zinc/10/26/95/343102695.db2.gz REQCZTUHOYNSOW-NKWVEPMBSA-N 2 0 143.234 -0.715 50 0 in-vitro ABAARP CCC(C[NH3+])C[NH3+] 34305962 343115991 /nfs/dbraw/zinc/11/59/91/343115991.db2.gz GLXTZKCNKVYLPF-UHFFFAOYSA-N 2 0 102.181 -0.070 50 0 in-vitro ABAARP CC(C[NH3+])C[NH3+] 34305961 343116121 /nfs/dbraw/zinc/11/61/21/343116121.db2.gz BDXGMDGYOIWKIF-UHFFFAOYSA-N 2 0 88.154 -0.460 50 0 in-vitro ABAARP C[NH+]1CCN(C[C@@H]2C[NH2+]CCO2)CC1 34332153 343116653 /nfs/dbraw/zinc/11/66/53/343116653.db2.gz LVJJADOJEHOLEI-JTQLQIEISA-N 2 0 199.298 -0.778 50 0 in-vitro ABAARP C[NH+]1CCN(C[C@H]2CC[NH2+]C2)CC1 34332126 343116679 /nfs/dbraw/zinc/11/66/79/343116679.db2.gz NNTJOHSYFADPRS-JTQLQIEISA-N 2 0 183.299 -0.157 50 0 ABAARP C[NH+]1CCN(C[C@@H]2CC[NH2+]C2)CC1 34332125 343116781 /nfs/dbraw/zinc/11/67/81/343116781.db2.gz NNTJOHSYFADPRS-SNVBAGLBSA-N 2 0 183.299 -0.157 50 0 ABAARP C[C@@]1([NH3+])CC[NH2+]C1 34601399 343123158 /nfs/dbraw/zinc/12/31/58/343123158.db2.gz WGOWOSXVPSBDEY-RXMQYKEDSA-N 2 0 100.165 -0.303 50 0 in-vitro ABAARP C[C@]1([NH3+])CC[NH2+]C1 34601398 343123272 /nfs/dbraw/zinc/12/32/72/343123272.db2.gz WGOWOSXVPSBDEY-YFKPBYRVSA-N 2 0 100.165 -0.303 50 0 in-vitro ABAARP CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCC[NH3+] 36128560 343140261 /nfs/dbraw/zinc/14/02/61/343140261.db2.gz UPEMQWKACLUGAK-VIFPVBQESA-N 2 0 199.298 -0.112 50 0 ABAARP CC[C@@H]([NH3+])C(=O)NCC[NH+]1CCCC1 36871704 343151492 /nfs/dbraw/zinc/15/14/92/343151492.db2.gz ZZGFABVOHOGEQW-SECBINFHSA-N 2 0 199.298 -0.064 50 0 ABAARP C[NH+]1CCN([C@@H]2CCC[NH2+]C2)CC1 37246824 343164326 /nfs/dbraw/zinc/16/43/26/343164326.db2.gz XVGLITJQBBRZMZ-SNVBAGLBSA-N 2 0 183.299 -0.014 50 0 ABAARP C[C@H]1C[NH2+]CCC[NH2+]1 38532789 343189057 /nfs/dbraw/zinc/18/90/57/343189057.db2.gz KMRLPKVQSAHVSQ-LURJTMIESA-N 2 0 114.192 -0.042 50 0 ABAARP CC1(C[NH3+])C[NH2+]C1 38864192 343191568 /nfs/dbraw/zinc/19/15/68/343191568.db2.gz LCRGNSQMMQEGPA-UHFFFAOYSA-N 2 0 100.165 -0.445 50 0 in-vitro ABAARP C[C@H]1C[NH2+]C[C@@H](C)N1CC[NH3+] 39113588 343200150 /nfs/dbraw/zinc/20/01/50/343200150.db2.gz SGDZAEFORAOWBH-OCAPTIKFSA-N 2 0 157.261 -0.373 50 0 ABAARP C[N@@H+]1CCC[C@H](N2CC[NH2+]CC2)C1 39114400 343200964 /nfs/dbraw/zinc/20/09/64/343200964.db2.gz HBGWJGMJKRYBLI-JTQLQIEISA-N 2 0 183.299 -0.014 50 0 in-vitro ABAARP CN1CC[N@H+](C)CC12CC[NH2+]CC2 39114407 343200992 /nfs/dbraw/zinc/20/09/92/343200992.db2.gz FJABDCUMZINBPL-UHFFFAOYSA-N 2 0 183.299 -0.014 50 0 ABAARP C[N@H+](CCO)CC1CC[NH2+]CC1 42783261 343249172 /nfs/dbraw/zinc/24/91/72/343249172.db2.gz IHECSHWMMLXIJE-UHFFFAOYSA-N 2 0 172.272 -0.090 50 0 ABAARP C[N@H+](CCO)C[C@@H]1CCC[NH2+]C1 42783247 343249219 /nfs/dbraw/zinc/24/92/19/343249219.db2.gz HXQBFDOWIFUEKW-SECBINFHSA-N 2 0 172.272 -0.090 50 0 ABAARP C[N@H+](CCO)C[C@H]1CC[NH2+]C1 42783398 343249246 /nfs/dbraw/zinc/24/92/46/343249246.db2.gz VGPVRVXAKNBFOG-QMMMGPOBSA-N 2 0 158.245 -0.480 50 0 ABAARP C[N@H+](CCO)C[C@H]1CCC[NH2+]C1 42783248 343249417 /nfs/dbraw/zinc/24/94/17/343249417.db2.gz HXQBFDOWIFUEKW-VIFPVBQESA-N 2 0 172.272 -0.090 50 0 ABAARP C[N@H+](CCO)C[C@@H]1CC[NH2+]C1 42783397 343249447 /nfs/dbraw/zinc/24/94/47/343249447.db2.gz VGPVRVXAKNBFOG-MRVPVSSYSA-N 2 0 158.245 -0.480 50 0 ABAARP C[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845150 343273283 /nfs/dbraw/zinc/27/32/83/343273283.db2.gz VBRGCOXFBWLERV-MEKDEQNOSA-N 2 0 126.203 -0.105 50 0 ABAARP C[C@H]([NH3+])C(=O)NCC[NH+]1CCCCC1 49575440 343276044 /nfs/dbraw/zinc/27/60/44/343276044.db2.gz ZQGMBDFNUBPXHP-VIFPVBQESA-N 2 0 199.298 -0.064 50 0 ABAARP C[N@@H+]1CCC[C@H](CNC(N)=[NH2+])C1 52035704 343298096 /nfs/dbraw/zinc/29/80/96/343298096.db2.gz IJRDIXHQDHCVJP-SSDOTTSWSA-N 2 0 170.260 -0.189 50 0 ABAARP C[N@@H+]1CCCN(C2C[NH2+]C2)CC1 54931392 343331097 /nfs/dbraw/zinc/33/10/97/343331097.db2.gz NMXSRRFUWFXUJW-UHFFFAOYSA-N 2 0 169.272 -0.404 50 0 ABAARP C[NH+](C)C[C@H]1C[NH2+]CCOC1 54956974 343332197 /nfs/dbraw/zinc/33/21/97/343332197.db2.gz MJCLSQRYBITXKF-MRVPVSSYSA-N 2 0 158.245 -0.216 50 0 ABAARP C[N@@H+]1CCN2C[C@@H]([NH3+])C[C@H]2C1 59270578 343343832 /nfs/dbraw/zinc/34/38/32/343343832.db2.gz RZFDXKLRTYUZMG-YUMQZZPRSA-N 2 0 155.245 -0.667 50 0 ABAARP C[N@@H+]1CC[C@](O)(C[NH3+])C1 61991772 343369413 /nfs/dbraw/zinc/36/94/13/343369413.db2.gz BNSONRNXBPIZQM-LURJTMIESA-N 2 0 130.191 -0.988 50 0 in-vitro ABAARP C[N@@H+]1CC[C@@](O)(C[NH3+])C1 61991773 343369487 /nfs/dbraw/zinc/36/94/87/343369487.db2.gz BNSONRNXBPIZQM-ZCFIWIBFSA-N 2 0 130.191 -0.988 50 0 in-vitro ABAARP C[C@H]1C[NH2+]CCN1C(=O)C[NH+](C)C 62567222 343376255 /nfs/dbraw/zinc/37/62/55/343376255.db2.gz AWPMCYBSXNATIJ-QMMMGPOBSA-N 2 0 185.271 -0.632 50 0 ABAARP CNC(=O)C[NH+]1CCC(C[NH2+]C)CC1 63165789 343403321 /nfs/dbraw/zinc/40/33/21/343403321.db2.gz VQWKKMLIEWOSTQ-UHFFFAOYSA-N 2 0 199.298 -0.336 50 0 in-vitro ABAARP C[NH+](C)CC1C[NH2+]C1 66340134 343410331 /nfs/dbraw/zinc/41/03/31/343410331.db2.gz MSHQGNNZIQLBHV-UHFFFAOYSA-N 2 0 114.192 -0.233 50 0 in-vitro ABAARP C[NH+](C)C[C@]1(O)CCC[NH2+]C1 67425195 343410777 /nfs/dbraw/zinc/41/07/77/343410777.db2.gz PFNNMDIHGDEFDN-QMMMGPOBSA-N 2 0 158.245 -0.338 50 0 in-vitro ABAARP C[NH+](C)C[C@@]1(O)CCC[NH2+]C1 67425196 343410854 /nfs/dbraw/zinc/41/08/54/343410854.db2.gz PFNNMDIHGDEFDN-MRVPVSSYSA-N 2 0 158.245 -0.338 50 0 in-vitro ABAARP C[NH+](C)[C@H]1CC[NH2+]C[C@@H]1O 67425098 343410874 /nfs/dbraw/zinc/41/08/74/343410874.db2.gz ASJQOSZDBAQHIA-BQBZGAKWSA-N 2 0 144.218 -0.729 50 0 ABAARP C[NH+](C)CC(=O)N[C@H]1CCC[NH2+]C1 67802686 343411410 /nfs/dbraw/zinc/41/14/10/343411410.db2.gz RVXWRTNBAGWEQH-QMMMGPOBSA-N 2 0 185.271 -0.584 50 0 ABAARP C[C@H]1CC[NH2+]C[C@H]1[NH3+] 68577498 343411607 /nfs/dbraw/zinc/41/16/07/343411607.db2.gz WAVKYGIWXZBFIE-NTSWFWBYSA-N 2 0 114.192 -0.057 50 0 ABAARP C[C@H]1CC[NH2+]C[C@@H]1[NH3+] 68577495 343411737 /nfs/dbraw/zinc/41/17/37/343411737.db2.gz WAVKYGIWXZBFIE-WDSKDSINSA-N 2 0 114.192 -0.057 50 0 ABAARP C[NH+](C)C[C@](C)(O)C[NH3+] 82164875 343595819 /nfs/dbraw/zinc/59/58/19/343595819.db2.gz RVVWAUIOBTWDNB-ZCFIWIBFSA-N 2 0 132.207 -0.742 50 0 in-vitro ABAARP C[NH+](C)C[C@@](C)(O)C[NH3+] 82164879 343595955 /nfs/dbraw/zinc/59/59/55/343595955.db2.gz RVVWAUIOBTWDNB-LURJTMIESA-N 2 0 132.207 -0.742 50 0 in-vitro ABAARP C[N@@H+]1CCN(CC[NH3+])CC1(C)C 82477433 343605267 /nfs/dbraw/zinc/60/52/67/343605267.db2.gz QGDXSTUNWAZMAF-UHFFFAOYSA-N 2 0 171.288 -0.029 50 0 in-vitro ABAARP C[NH+](C)CC[C@@H]1C[NH2+]CCO1 82850024 343613890 /nfs/dbraw/zinc/61/38/90/343613890.db2.gz SCCKLZFUPCRHBV-MRVPVSSYSA-N 2 0 158.245 -0.074 50 0 ABAARP C[NH+](C)CC[C@H]1C[NH2+]CCO1 82850025 343614182 /nfs/dbraw/zinc/61/41/82/343614182.db2.gz SCCKLZFUPCRHBV-QMMMGPOBSA-N 2 0 158.245 -0.074 50 0 ABAARP C[NH+](C)CC[C@](C)(O)C[NH3+] 82915478 343615242 /nfs/dbraw/zinc/61/52/42/343615242.db2.gz WMPJWMMDBBXVJT-ZETCQYMHSA-N 2 0 146.234 -0.352 50 0 in-vitro ABAARP C[NH+]1CCN(C2CC([NH3+])C2)CC1 83137704 343616751 /nfs/dbraw/zinc/61/67/51/343616751.db2.gz FRWUAWMJAKBTTJ-UHFFFAOYSA-N 2 0 169.272 -0.277 50 0 ABAARP CN(C)CC(C[NH3+])C[NH3+] 85210430 343641379 /nfs/dbraw/zinc/64/13/79/343641379.db2.gz QPVCGFVQGXGXGU-UHFFFAOYSA-N 2 0 131.223 -0.918 50 0 ABAARP C[C@H]1C[NH2+]C[C@H]([NH3+])C1 87041055 343657405 /nfs/dbraw/zinc/65/74/05/343657405.db2.gz PQOHPULQDOKUOG-PHDIDXHHSA-N 2 0 114.192 -0.057 50 0 in-vitro ABAARP C[C@H]1C[NH2+]C[C@@H]([NH3+])C1 87041051 343657540 /nfs/dbraw/zinc/65/75/40/343657540.db2.gz PQOHPULQDOKUOG-RITPCOANSA-N 2 0 114.192 -0.057 50 0 in-vitro ABAARP [NH3+]C1CC([N@@H+]2CC[C@H](O)C2)C1 87653493 343662830 /nfs/dbraw/zinc/66/28/30/343662830.db2.gz NEOFBHVWVDEKPH-RRQHEKLDSA-N 2 0 156.229 -0.457 50 0 ABAARP C[NH+]1CCN([C@@H]2CC[NH2+]C2)CC1 91241683 343676927 /nfs/dbraw/zinc/67/69/27/343676927.db2.gz SCNMGRFCMUWUNN-SECBINFHSA-N 2 0 169.272 -0.404 50 0 ABAARP C[C@H]([NH3+])c1nnc2n1CC[NH2+]CC2 91987417 343678507 /nfs/dbraw/zinc/67/85/07/343678507.db2.gz PDWSPASWSRKZCZ-LURJTMIESA-N 2 0 181.243 -0.557 50 0 ABAARP CN1[C@@H]2COC[C@H]1C[C@@H]([NH3+])C2 115007992 343765637 /nfs/dbraw/zinc/76/56/37/343765637.db2.gz CILASSWFNKAKIM-WHUPJOBBSA-N 2 0 156.229 -0.193 50 0 in-vitro ABAARP CC12C[NH2+]CC1C[NH2+]C2 140144146 343998389 /nfs/dbraw/zinc/99/83/89/343998389.db2.gz RQDZEOLAQRKSAI-UHFFFAOYSA-N 2 0 126.203 -0.185 50 0 ABAARP COC[C@@H]1C[NH2+]CCN(C)C1 141635707 344007258 /nfs/dbraw/zinc/00/72/58/344007258.db2.gz LWVUAOZKJOFDKU-MRVPVSSYSA-N 2 0 158.245 -0.216 50 0 ABAARP COC[C@H]1C[NH2+]CCN(C)C1 141635939 344007358 /nfs/dbraw/zinc/00/73/58/344007358.db2.gz LWVUAOZKJOFDKU-QMMMGPOBSA-N 2 0 158.245 -0.216 50 0 ABAARP CN1C[C@H]2[C@@H]([NH3+])[C@H]2C1 146337143 344040078 /nfs/dbraw/zinc/04/00/78/344040078.db2.gz YSRSYYHGSQMAFV-FPFOFBBKSA-N 2 0 112.176 -0.495 50 0 in-vitro ABAARP C[NH+]1CCN(CC2C[NH2+]C2)CC1 164941047 344255175 /nfs/dbraw/zinc/25/51/75/344255175.db2.gz RDBFDSHXCZCKNK-UHFFFAOYSA-N 2 0 169.272 -0.547 50 0 ABAARP CN1[C@@H]2COC[C@H]1C[C@H]([NH3+])C2 165317988 344261978 /nfs/dbraw/zinc/26/19/78/344261978.db2.gz CILASSWFNKAKIM-RNLVFQAGSA-N 2 0 156.229 -0.193 50 0 ABAARP CN1C[C@H]2C[NH2+]C[C@@]2(CO)C1 238353579 344802684 /nfs/dbraw/zinc/80/26/84/344802684.db2.gz SUJPKUUEKOHKEE-SFYZADRCSA-N 2 0 156.229 -0.870 50 0 ABAARP O[C@@H]1CCCN([C@H]2CC[NH2+]C2)C1 252619329 344905309 /nfs/dbraw/zinc/90/53/09/344905309.db2.gz SXWSRYWTQMDIJY-DTWKUNHWSA-N 2 0 170.256 -0.195 50 0 ABAARP O[C@H]1CCCN([C@H]2CC[NH2+]C2)C1 252619331 344905513 /nfs/dbraw/zinc/90/55/13/344905513.db2.gz SXWSRYWTQMDIJY-IUCAKERBSA-N 2 0 170.256 -0.195 50 0 ABAARP CN1CCC(=[NH2+])N2CC[NH+]=C12 3075396 351315636 /nfs/dbraw/zinc/31/56/36/351315636.db2.gz QFOSWZIUPHQBRK-UHFFFAOYSA-N 2 0 152.201 -0.029 50 0 ABAARP CC(C)C1O[C@H](C[NH3+])[C@@H](C[NH3+])O1 5359930 351342618 /nfs/dbraw/zinc/34/26/18/351342618.db2.gz UUOFRXDFODYHPC-RNFRBKRXSA-N 2 0 174.244 -0.330 50 0 in-vitro ABAARP CC(C)COC[C@@H](O)CNCC[NH3+] 19368974 351389598 /nfs/dbraw/zinc/38/95/98/351389598.db2.gz KIESFJYWNLWJSC-VIFPVBQESA-N 2 0 190.287 -0.432 50 0 ABAARP C[C@@H]1CC[NH2+]CC[NH2+]1 26896557 351420801 /nfs/dbraw/zinc/42/08/01/351420801.db2.gz PCSCFJLGJHWKJL-ZCFIWIBFSA-N 2 0 114.192 -0.042 50 0 in-vitro ABAARP CCO[C@H]1CN(C)C[C@@H]1[NH3+] 33414674 351430582 /nfs/dbraw/zinc/43/05/82/351430582.db2.gz GUKCTZQFAWVBCN-BQBZGAKWSA-N 2 0 144.218 -0.336 50 0 in-vitro ABAARP C[C@@]1(C[NH3+])CC[NH2+]C1 34255587 351437081 /nfs/dbraw/zinc/43/70/81/351437081.db2.gz APRDXQSALZYCME-LURJTMIESA-N 2 0 114.192 -0.055 50 0 in-vitro ABAARP C[C@@H]1NC(=[NH2+])NC(N(C)C)=[NH+]1 34380900 351439845 /nfs/dbraw/zinc/43/98/45/351439845.db2.gz GFICWFZTBXUVIG-SCSAIBSYSA-N 2 0 155.205 -0.832 50 0 investigational ABAARP C[C@@H]1C[NH2+]CCC[NH2+]1 38532787 351482248 /nfs/dbraw/zinc/48/22/48/351482248.db2.gz KMRLPKVQSAHVSQ-ZCFIWIBFSA-N 2 0 114.192 -0.042 50 0 ABAARP C[C@@H]1C[NH2+]C[C@@H](C)N1CC[NH3+] 39113590 351492245 /nfs/dbraw/zinc/49/22/45/351492245.db2.gz SGDZAEFORAOWBH-HTQZYQBOSA-N 2 0 157.261 -0.373 50 0 ABAARP O[C@@H]1CC[N@@H+](C2CC[NH2+]CC2)C1 42783289 351525134 /nfs/dbraw/zinc/52/51/34/351525134.db2.gz YOPJIBNHTGRIKM-SECBINFHSA-N 2 0 170.256 -0.195 50 0 ABAARP O[C@H]1CC[N@H+](C[C@H]2CC[NH2+]C2)C1 42783400 351525214 /nfs/dbraw/zinc/52/52/14/351525214.db2.gz KWBXJSCBVYWARV-IUCAKERBSA-N 2 0 170.256 -0.338 50 0 in-vitro ABAARP O[C@H]1CC[N@@H+](C2CC[NH2+]CC2)C1 42783288 351525539 /nfs/dbraw/zinc/52/55/39/351525539.db2.gz YOPJIBNHTGRIKM-VIFPVBQESA-N 2 0 170.256 -0.195 50 0 ABAARP O[C@H]1CC[N@H+](C[C@@H]2CC[NH2+]C2)C1 42783399 351525571 /nfs/dbraw/zinc/52/55/71/351525571.db2.gz KWBXJSCBVYWARV-BDAKNGLRSA-N 2 0 170.256 -0.338 50 0 in-vitro ABAARP CCO[C@H](C[NH3+])C[NH+](C)C 62739395 351590020 /nfs/dbraw/zinc/59/00/20/351590020.db2.gz SVPPLRARFDBPGQ-SSDOTTSWSA-N 2 0 146.234 -0.088 50 0 ABAARP O[C@@H]1CCCN([C@@H]2CC[NH2+]C2)C1 86410447 351654861 /nfs/dbraw/zinc/65/48/61/351654861.db2.gz SXWSRYWTQMDIJY-RKDXNWHRSA-N 2 0 170.256 -0.195 50 0 ABAARP O[C@H]1CCCN([C@@H]2CC[NH2+]C2)C1 86410445 351654970 /nfs/dbraw/zinc/65/49/70/351654970.db2.gz SXWSRYWTQMDIJY-BDAKNGLRSA-N 2 0 170.256 -0.195 50 0 ABAARP C[C@@H]1C[NH2+]C[C@H]([NH3+])C1 87041057 351658439 /nfs/dbraw/zinc/65/84/39/351658439.db2.gz PQOHPULQDOKUOG-NTSWFWBYSA-N 2 0 114.192 -0.057 50 0 in-vitro ABAARP C[C@@H]1C[NH2+]C[C@@H]([NH3+])C1 87041052 351658724 /nfs/dbraw/zinc/65/87/24/351658724.db2.gz PQOHPULQDOKUOG-WDSKDSINSA-N 2 0 114.192 -0.057 50 0 in-vitro ABAARP CC(C)(OCC[NH3+])OCC[NH3+] 95100003 351669167 /nfs/dbraw/zinc/66/91/67/351669167.db2.gz YDMYVTCIPQGGPB-UHFFFAOYSA-N 2 0 162.233 -0.327 50 0 ABAARP O[C@@H]1CC[N@H+](C[C@H]2CC[NH2+]C2)C1 100350093 351695013 /nfs/dbraw/zinc/69/50/13/351695013.db2.gz KWBXJSCBVYWARV-DTWKUNHWSA-N 2 0 170.256 -0.338 50 0 in-vitro ABAARP O[C@@H]1CC[N@H+](C[C@@H]2CC[NH2+]C2)C1 100464905 351697165 /nfs/dbraw/zinc/69/71/65/351697165.db2.gz KWBXJSCBVYWARV-RKDXNWHRSA-N 2 0 170.256 -0.338 50 0 in-vitro ABAARP C[C@H]1[C@H](C[NH3+])N(C)CCN1C 238855860 371731521 /nfs/dbraw/zinc/73/15/21/371731521.db2.gz SZYSLKBNBDHSTA-YUMQZZPRSA-N 2 0 157.261 -0.421 50 0 ABAARP C[C@@H]1[C@@H](C[NH3+])N(C)CCN1C 238855857 371731306 /nfs/dbraw/zinc/73/13/06/371731306.db2.gz SZYSLKBNBDHSTA-HTQZYQBOSA-N 2 0 157.261 -0.421 50 0 ABAARP C[C@@H]1[C@H](C[NH3+])N(C)CCN1C 238855859 371731480 /nfs/dbraw/zinc/73/14/80/371731480.db2.gz SZYSLKBNBDHSTA-SFYZADRCSA-N 2 0 157.261 -0.421 50 0 ABAARP C[C@H]1[C@@H](C[NH3+])N(C)CCN1C 238855858 371731656 /nfs/dbraw/zinc/73/16/56/371731656.db2.gz SZYSLKBNBDHSTA-JGVFFNPUSA-N 2 0 157.261 -0.421 50 0 ABAARP C[NH+]1CCC([NH3+])(CCO)CC1 15446087 523768476 /nfs/dbraw/zinc/76/84/76/523768476.db2.gz OIXKOGRYCCVISB-UHFFFAOYSA-N 2 0 158.245 -0.208 50 0 ABAARP CC[C@@H]([NH3+])C1(O)CC[NH2+]CC1 958528837 630063090 /nfs/dbraw/zinc/06/30/90/630063090.db2.gz WGTCNDNUQLAOMH-SSDOTTSWSA-N 2 0 158.245 -0.162 50 0 ABAARP COC[C@@H]([NH3+])[C@]1(O)CC[N@H+](C)C1 958528756 630063130 /nfs/dbraw/zinc/06/31/30/630063130.db2.gz UGICUGVBZJCXPC-SFYZADRCSA-N 2 0 174.244 -0.973 50 0 ABAARP COC[C@H]([NH3+])C1(O)CC[NH+](C)CC1 958528632 630063440 /nfs/dbraw/zinc/06/34/40/630063440.db2.gz XSHJJEMDDHERLO-QMMMGPOBSA-N 2 0 188.271 -0.583 50 0 ABAARP COC[C@H]([NH3+])[C@@]1(O)CC[N@H+](C)C1 958528755 630063718 /nfs/dbraw/zinc/06/37/18/630063718.db2.gz UGICUGVBZJCXPC-JGVFFNPUSA-N 2 0 174.244 -0.973 50 0 ABAARP COC[C@@H]([NH3+])C1(O)CC[NH+](C)CC1 958528631 630063970 /nfs/dbraw/zinc/06/39/70/630063970.db2.gz XSHJJEMDDHERLO-MRVPVSSYSA-N 2 0 188.271 -0.583 50 0 ABAARP COC[C@H]([NH3+])[C@]1(O)CC[N@H+](C)C1 958528757 630064661 /nfs/dbraw/zinc/06/46/61/630064661.db2.gz UGICUGVBZJCXPC-YUMQZZPRSA-N 2 0 174.244 -0.973 50 0 ABAARP CC[C@H]([NH3+])C1(O)CC[NH2+]CC1 958528838 630064812 /nfs/dbraw/zinc/06/48/12/630064812.db2.gz WGTCNDNUQLAOMH-ZETCQYMHSA-N 2 0 158.245 -0.162 50 0 ABAARP COC[C@@H]([NH3+])[C@@]1(O)CC[N@H+](C)C1 958528754 630065331 /nfs/dbraw/zinc/06/53/31/630065331.db2.gz UGICUGVBZJCXPC-HTQZYQBOSA-N 2 0 174.244 -0.973 50 0 ABAARP C[N@@H+]1CC[C@@H](C(N)=[NH2+])C1 211298549 630075569 /nfs/dbraw/zinc/07/55/69/630075569.db2.gz IULNEQSBYOYSBP-RXMQYKEDSA-N 2 0 127.191 -0.126 50 0 ABAARP C[NH+](C)CC(=O)N1CCC([NH3+])CC1 83574240 524042673 /nfs/dbraw/zinc/04/26/73/524042673.db2.gz DMRPNFPPHNGICZ-UHFFFAOYSA-N 2 0 185.271 -0.502 50 0 ABAARP NC(=[NH2+])NCCC[NH+]1CCCC1 6850638 630965606 /nfs/dbraw/zinc/96/56/06/630965606.db2.gz GRVJOUQADWDXRS-UHFFFAOYSA-N 2 0 170.260 -0.045 50 0 ABAARP [NH3+][C@@H](C1CCOCC1)C1(O)CNC1 958527683 631163334 /nfs/dbraw/zinc/16/33/34/631163334.db2.gz DNNRGFPDBQVHEY-QMMMGPOBSA-N 2 0 186.255 -0.925 50 0 ABAARP [NH3+][C@@H](C1CCC1)C1(O)CNC1 958527939 631163430 /nfs/dbraw/zinc/16/34/30/631163430.db2.gz ISEHDUGSFKZTBT-ZETCQYMHSA-N 2 0 156.229 -0.552 50 0 ABAARP CC(C)C[C@H]([NH3+])C1(O)CNC1 958528283 631163577 /nfs/dbraw/zinc/16/35/77/631163577.db2.gz PRQPIULMUGHGCV-ZETCQYMHSA-N 2 0 158.245 -0.306 50 0 ABAARP CCC[C@@H]([NH3+])C1(O)CNC1 958527975 631163613 /nfs/dbraw/zinc/16/36/13/631163613.db2.gz KBJKWQIRFGJHJU-ZCFIWIBFSA-N 2 0 144.218 -0.552 50 0 ABAARP CC(C)OC[C@@H]([NH3+])C1(O)CNC1 958527560 631163630 /nfs/dbraw/zinc/16/36/30/631163630.db2.gz CUJPDHQHRWYUGC-SSDOTTSWSA-N 2 0 174.244 -0.927 50 0 ABAARP [NH3+][C@H](C1CCC1)C1(O)CNC1 958527938 631163793 /nfs/dbraw/zinc/16/37/93/631163793.db2.gz ISEHDUGSFKZTBT-SSDOTTSWSA-N 2 0 156.229 -0.552 50 0 ABAARP CC(C)OC[C@H]([NH3+])C1(O)CNC1 958527561 631164063 /nfs/dbraw/zinc/16/40/63/631164063.db2.gz CUJPDHQHRWYUGC-ZETCQYMHSA-N 2 0 174.244 -0.927 50 0 ABAARP [NH3+][C@H](C1CCOCC1)C1(O)CNC1 958527681 631164079 /nfs/dbraw/zinc/16/40/79/631164079.db2.gz DNNRGFPDBQVHEY-MRVPVSSYSA-N 2 0 186.255 -0.925 50 0 ABAARP CC(C)C[C@@H]([NH3+])C1(O)CNC1 958528282 631164089 /nfs/dbraw/zinc/16/40/89/631164089.db2.gz PRQPIULMUGHGCV-SSDOTTSWSA-N 2 0 158.245 -0.306 50 0 ABAARP CCC[C@H]([NH3+])C1(O)CNC1 958527973 631164107 /nfs/dbraw/zinc/16/41/07/631164107.db2.gz KBJKWQIRFGJHJU-LURJTMIESA-N 2 0 144.218 -0.552 50 0 ABAARP CC[C@@H]([NH3+])[C@]1(O)CC[N@H+](C)C1 958528855 631164378 /nfs/dbraw/zinc/16/43/78/631164378.db2.gz WQDPNHDEMDJUSP-SFYZADRCSA-N 2 0 158.245 -0.210 50 0 ABAARP [NH3+][C@H](C1CC1)C1(O)CC[NH2+]CC1 958528575 631164390 /nfs/dbraw/zinc/16/43/90/631164390.db2.gz QTZHAYRAOIRRLK-MRVPVSSYSA-N 2 0 170.256 -0.162 50 0 ABAARP C[N@@H+]1CC[C@](O)([C@@H]([NH3+])C2CC2)C1 958528364 631164528 /nfs/dbraw/zinc/16/45/28/631164528.db2.gz NVKPRJQLOJYFSM-DTWKUNHWSA-N 2 0 170.256 -0.210 50 0 ABAARP CC[C@H]([NH3+])[C@]1(O)CC[N@H+](C)C1 958528856 631164625 /nfs/dbraw/zinc/16/46/25/631164625.db2.gz WQDPNHDEMDJUSP-YUMQZZPRSA-N 2 0 158.245 -0.210 50 0 ABAARP C[N@@H+]1CC[C@@](O)([C@H]([NH3+])C2CC2)C1 958528363 631164643 /nfs/dbraw/zinc/16/46/43/631164643.db2.gz NVKPRJQLOJYFSM-BDAKNGLRSA-N 2 0 170.256 -0.210 50 0 ABAARP CC[C@H]([NH3+])[C@@]1(O)CC[N@H+](C)C1 958528854 631164664 /nfs/dbraw/zinc/16/46/64/631164664.db2.gz WQDPNHDEMDJUSP-JGVFFNPUSA-N 2 0 158.245 -0.210 50 0 ABAARP CC[C@@H]([NH3+])[C@@]1(O)CC[N@H+](C)C1 958528853 631164705 /nfs/dbraw/zinc/16/47/05/631164705.db2.gz WQDPNHDEMDJUSP-HTQZYQBOSA-N 2 0 158.245 -0.210 50 0 ABAARP C[N@@H+]1CC[C@](O)([C@H]([NH3+])C2CC2)C1 958528366 631164735 /nfs/dbraw/zinc/16/47/35/631164735.db2.gz NVKPRJQLOJYFSM-RKDXNWHRSA-N 2 0 170.256 -0.210 50 0 ABAARP [NH3+][C@@H](C1CC1)C1(O)CC[NH2+]CC1 958528577 631164870 /nfs/dbraw/zinc/16/48/70/631164870.db2.gz QTZHAYRAOIRRLK-QMMMGPOBSA-N 2 0 170.256 -0.162 50 0 ABAARP C[N@@H+]1CC[C@@](O)([C@@H]([NH3+])C2CC2)C1 958528365 631164981 /nfs/dbraw/zinc/16/49/81/631164981.db2.gz NVKPRJQLOJYFSM-IUCAKERBSA-N 2 0 170.256 -0.210 50 0 ABAARP C1C[NH+]=C(C2C[NH2+]C2)N1 685944670 537813745 /nfs/dbraw/zinc/81/37/45/537813745.db2.gz MQSSJIIQNHAXOR-UHFFFAOYSA-N 2 0 125.175 -0.793 50 0 ABAARP C[N@@H+]1CC[C@H](C(N)=[NH2+])C1 84298158 537905915 /nfs/dbraw/zinc/90/59/15/537905915.db2.gz IULNEQSBYOYSBP-YFKPBYRVSA-N 2 0 127.191 -0.126 50 0 ABAARP C1C[NH2+][C@H](C2=[NH+]CCN2)C1 108263710 537962485 /nfs/dbraw/zinc/96/24/85/537962485.db2.gz LLCCZYSNXVSMOH-LURJTMIESA-N 2 0 139.202 -0.260 50 0 ABAARP C1C[NH2+][C@@H](C2=[NH+]CCN2)C1 108263708 537962872 /nfs/dbraw/zinc/96/28/72/537962872.db2.gz LLCCZYSNXVSMOH-ZCFIWIBFSA-N 2 0 139.202 -0.260 50 0 ABAARP O=C1C[NH2+][C@H](C2CC[NH2+]CC2)CN1 669378918 538444849 /nfs/dbraw/zinc/44/48/49/538444849.db2.gz OOZZJEMKMOOJGJ-QMMMGPOBSA-N 2 0 183.255 -0.926 50 0 ABAARP O=C1C[NH2+][C@@H](C2CC[NH2+]CC2)CN1 669378916 538445181 /nfs/dbraw/zinc/44/51/81/538445181.db2.gz OOZZJEMKMOOJGJ-MRVPVSSYSA-N 2 0 183.255 -0.926 50 0 ABAARP C[N@@H+]1CCc2nc(C[NH3+])ncc2C1 107459269 573621480 /nfs/dbraw/zinc/62/14/80/573621480.db2.gz KIQLOMPHBLONMJ-UHFFFAOYSA-N 2 0 178.239 -0.077 50 0 ABAARP CC(C)C1O[C@@H](C[NH3+])[C@H](C[NH3+])O1 38232972 1169078399 /nfs/dbraw/zinc/07/83/99/1169078399.db2.gz UUOFRXDFODYHPC-BQBZGAKWSA-N 2 0 174.244 -0.330 50 0 ABAARP NC(=[NH2+])c1cccc(C(N)=[NH2+])n1 150247083 1169255467 /nfs/dbraw/zinc/25/54/67/1169255467.db2.gz ODJWYRZWPHQSDH-UHFFFAOYSA-N 2 0 163.184 -0.350 50 0 ABAARP CCOC(=O)C12C[NH2+]CC1C[NH2+]C2 114864403 674078105 /nfs/dbraw/zinc/07/81/05/674078105.db2.gz GBFBZKZBDOMPDH-UHFFFAOYSA-N 2 0 184.239 -0.642 50 0 in-vitro ABAARP C[C@H]1CN(C[C@@H](O)C[NH3+])CCO1 22212438 571691154 /nfs/dbraw/zinc/69/11/54/571691154.db2.gz CLKHDYYXEMBJCU-YUMQZZPRSA-N 2 0 174.244 -0.973 50 0 ABAARP C[C@@H]1CN(C[C@@H](O)C[NH3+])CCO1 22212436 571692968 /nfs/dbraw/zinc/69/29/68/571692968.db2.gz CLKHDYYXEMBJCU-SFYZADRCSA-N 2 0 174.244 -0.973 50 0 ABAARP Cn1cc[n+](CCC[NH3+])c1 35975702 572190413 /nfs/dbraw/zinc/19/04/13/572190413.db2.gz FABQZCGRSBSETM-UHFFFAOYSA-N 2 0 140.210 -0.339 50 0 ABAARP COCC[NH+]1CCN(C2C[NH2+]C2)CC1 85279667 572718861 /nfs/dbraw/zinc/71/88/61/572718861.db2.gz HSIRANKHYDLGFV-UHFFFAOYSA-N 2 0 199.298 -0.778 50 0 ABAARP C[NH+]1CCC(N2CC[C@H]([NH3+])C2=O)CC1 49648127 572794850 /nfs/dbraw/zinc/79/48/50/572794850.db2.gz DUFXKTIRXVDILY-VIFPVBQESA-N 2 0 197.282 -0.360 50 0 ABAARP C[NH+]1CCC(N2CC[C@@H]([NH3+])C2=O)CC1 49648128 572795669 /nfs/dbraw/zinc/79/56/69/572795669.db2.gz DUFXKTIRXVDILY-SECBINFHSA-N 2 0 197.282 -0.360 50 0 ABAARP COC(=O)C[C@@H]1C[NH2+]C[C@H]1[NH3+] 259616081 573589448 /nfs/dbraw/zinc/58/94/48/573589448.db2.gz FYQSZFYJLNCNGQ-PHDIDXHHSA-N 2 0 158.201 -0.904 50 0 ABAARP