smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2nc(N)cc[nH+]2)CC1 40448423 132190345 /nfs/dbraw/zinc/19/03/45/132190345.db2.gz KLIWECWTESIKAP-UHFFFAOYSA-N 2 2 193.254 -0.189 50 0 in-vitro ABAALP C[NH+]1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 4298635 342990427 /nfs/dbraw/zinc/99/04/27/342990427.db2.gz FXYNRDLXGBFSTB-SECBINFHSA-N 2 2 197.282 -0.488 50 0 ABAALP C[NH+]1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 4298634 342990457 /nfs/dbraw/zinc/99/04/57/342990457.db2.gz FXYNRDLXGBFSTB-VIFPVBQESA-N 2 2 197.282 -0.488 50 0 ABAALP C[NH+](C)[C@H]1CC[NH2+]C1 20216226 343069403 /nfs/dbraw/zinc/06/94/03/343069403.db2.gz AVAWMINJNRAQFS-LURJTMIESA-N 2 2 114.192 -0.090 50 0 in-vitro ABAALP CN1CC[NH+](CC2(C[NH3+])CC2)CC1 23094189 343083570 /nfs/dbraw/zinc/08/35/70/343083570.db2.gz FORGGLWHUSAYED-UHFFFAOYSA-N 2 2 183.299 -0.027 50 0 in-vitro ABAALP [NH3+][C@@H]1C[NH2+]C[C@H]1F 34329808 343116776 /nfs/dbraw/zinc/11/67/76/343116776.db2.gz NNDGWIOJJXUONO-QWWZWVQMSA-N 2 2 104.128 -0.745 50 0 ABAALP CN1CC[NH2+]CC[N@@H+](C)CC1 39351727 343211342 /nfs/dbraw/zinc/21/13/42/343211342.db2.gz WUCCSASUKQHPAS-UHFFFAOYSA-N 2 2 157.261 -0.547 50 0 ABAALP C[N@H+](CCO)C[C@@H]1CCC[NH2+]1 42783456 343249466 /nfs/dbraw/zinc/24/94/66/343249466.db2.gz SEGHXZJOJVZNAY-QMMMGPOBSA-N 2 2 158.245 -0.338 50 0 in-vitro ABAALP C[N@@H+](CCO)C[C@@H]1CCC[NH2+]1 42783456 343249467 /nfs/dbraw/zinc/24/94/67/343249467.db2.gz SEGHXZJOJVZNAY-QMMMGPOBSA-N 2 2 158.245 -0.338 50 0 in-vitro ABAALP CNC(=O)CC[N@H+](C)CC[NH3+] 51757718 343293261 /nfs/dbraw/zinc/29/32/61/343293261.db2.gz MXOLLMHQZAJVHP-UHFFFAOYSA-N 2 2 159.233 -0.987 50 0 ABAALP CNC(=O)CC[N@@H+](C)CC[NH3+] 51757718 343293262 /nfs/dbraw/zinc/29/32/62/343293262.db2.gz MXOLLMHQZAJVHP-UHFFFAOYSA-N 2 2 159.233 -0.987 50 0 ABAALP CN1CC[C@H]([NH+]2CCC([NH3+])CC2)C1=O 70582609 343495464 /nfs/dbraw/zinc/49/54/64/343495464.db2.gz AWAWAZLBEDYNKA-VIFPVBQESA-N 2 2 197.282 -0.360 50 0 ABAALP C[N@@H+]1CCN(C2CC[NH2+]CC2)C(=O)C1 95347810 343682913 /nfs/dbraw/zinc/68/29/13/343682913.db2.gz CAHSWQWNHWKDKV-UHFFFAOYSA-N 2 2 197.282 -0.488 50 0 in-vitro ABAALP C[N@H+]1CCN(C2CC[NH2+]CC2)C(=O)C1 95347810 343682914 /nfs/dbraw/zinc/68/29/14/343682914.db2.gz CAHSWQWNHWKDKV-UHFFFAOYSA-N 2 2 197.282 -0.488 50 0 in-vitro ABAALP C1CC([NH2+]C2COC2)CC[NH2+]1 71791876 166083089 /nfs/dbraw/zinc/08/30/89/166083089.db2.gz PMMYTYCNLMSWMU-UHFFFAOYSA-N 2 2 156.229 -0.273 50 0 ABAALP C1CC2(CC[NH2+]1)COCC[NH2+]2 95742821 166085555 /nfs/dbraw/zinc/08/55/55/166085555.db2.gz GERLAJRBWYLFOO-UHFFFAOYSA-N 2 2 156.229 -0.272 50 0 in-vitro ABAALP C1CN(CC[NH+]2CCOCC2)CC[NH2+]1 19735696 166095402 /nfs/dbraw/zinc/09/54/02/166095402.db2.gz SAJZEJMFAWZNCQ-UHFFFAOYSA-N 2 2 199.298 -0.776 50 0 in-vitro ABAALP C1C[NH+](CC2C[NH2+]C2)CCO1 91365902 166095679 /nfs/dbraw/zinc/09/56/79/166095679.db2.gz BTFCQCDQVVGYGJ-UHFFFAOYSA-N 2 2 156.229 -0.462 50 0 in-vitro ABAALP C1C[C@@H](C[NH+]2CCOCC2)C[NH2+]1 20440470 166102409 /nfs/dbraw/zinc/10/24/09/166102409.db2.gz JEQJKJPNFWHBRP-SECBINFHSA-N 2 2 170.256 -0.072 50 0 in-vitro ABAALP C1CSC(N2CC[NH2+]CC2)=[NH+]1 83340081 166104673 /nfs/dbraw/zinc/10/46/73/166104673.db2.gz VACVMVQDNTVDAX-UHFFFAOYSA-N 2 2 171.269 -0.006 50 0 ABAALP C1C[C@H](C[NH+]2CCOCC2)C[NH2+]1 20440473 166105300 /nfs/dbraw/zinc/10/53/00/166105300.db2.gz JEQJKJPNFWHBRP-VIFPVBQESA-N 2 2 170.256 -0.072 50 0 in-vitro ABAALP CC(=O)N1CC[NH+](C2CC([NH3+])C2)CC1 83824857 166260274 /nfs/dbraw/zinc/26/02/74/166260274.db2.gz YOZJAEULIFWWNV-UHFFFAOYSA-N 2 2 197.282 -0.360 50 0 in-vitro ABAALP CC(=O)N1CC[NH+](CCC[NH3+])CC1 20181715 166261747 /nfs/dbraw/zinc/26/17/47/166261747.db2.gz RSXHTKGIQPDYQI-UHFFFAOYSA-N 2 2 185.271 -0.501 50 0 ABAALP CC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 3650070 166297706 /nfs/dbraw/zinc/29/77/06/166297706.db2.gz BLKFEXKSMJLHDD-ZETCQYMHSA-N 2 2 153.185 -0.132 50 0 ABAALP CC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1 3650068 166308659 /nfs/dbraw/zinc/30/86/59/166308659.db2.gz BLKFEXKSMJLHDD-SSDOTTSWSA-N 2 2 153.185 -0.132 50 0 ABAALP CC(C)(C)OC(=O)NC[C@H]([NH3+])C[NH3+] 39091113 166371329 /nfs/dbraw/zinc/37/13/29/166371329.db2.gz QVPSOVQERIPRMD-ZCFIWIBFSA-N 2 2 189.259 -0.203 50 0 in-vitro ABAALP CC(C)(C)OC(=O)NC[C@@H]([NH3+])C[NH3+] 39091114 166371613 /nfs/dbraw/zinc/37/16/13/166371613.db2.gz QVPSOVQERIPRMD-LURJTMIESA-N 2 2 189.259 -0.203 50 0 in-vitro ABAALP CC[NH+](CC)CC[NH2+]CCC(N)=O 19736875 167165719 /nfs/dbraw/zinc/16/57/19/167165719.db2.gz LOMVMBTUOGTASY-UHFFFAOYSA-N 2 2 187.287 -0.207 50 0 in-vitro ABAALP CC[N@H+](CC[NH3+])CCCO 43444097 167184953 /nfs/dbraw/zinc/18/49/53/167184953.db2.gz MVXIFLIJBDMYCK-UHFFFAOYSA-N 2 2 146.234 -0.351 50 0 in-vitro ABAALP CC[N@@H+](CC[NH3+])CCCO 43444097 167184954 /nfs/dbraw/zinc/18/49/54/167184954.db2.gz MVXIFLIJBDMYCK-UHFFFAOYSA-N 2 2 146.234 -0.351 50 0 in-vitro ABAALP CC[N@H+](CC[NH3+])CCO 37900054 167185625 /nfs/dbraw/zinc/18/56/25/167185625.db2.gz PUIXOJJCTJVSBX-UHFFFAOYSA-N 2 2 132.207 -0.741 50 0 in-vitro ABAALP CC[N@@H+](CC[NH3+])CCO 37900054 167185627 /nfs/dbraw/zinc/18/56/27/167185627.db2.gz PUIXOJJCTJVSBX-UHFFFAOYSA-N 2 2 132.207 -0.741 50 0 in-vitro ABAALP CC[N@H+](CCO)[C@@H]1CC[NH2+]C1 42783295 167187205 /nfs/dbraw/zinc/18/72/05/167187205.db2.gz BZFVPZOPMZQVJS-MRVPVSSYSA-N 2 2 158.245 -0.338 50 0 ABAALP CC[N@@H+](CCO)[C@@H]1CC[NH2+]C1 42783295 167187206 /nfs/dbraw/zinc/18/72/06/167187206.db2.gz BZFVPZOPMZQVJS-MRVPVSSYSA-N 2 2 158.245 -0.338 50 0 ABAALP CC[N@H+](CCO)[C@H]1CC[NH2+]C1 42783296 167188793 /nfs/dbraw/zinc/18/87/93/167188793.db2.gz BZFVPZOPMZQVJS-QMMMGPOBSA-N 2 2 158.245 -0.338 50 0 ABAALP CC[N@@H+](CCO)[C@H]1CC[NH2+]C1 42783296 167188794 /nfs/dbraw/zinc/18/87/94/167188794.db2.gz BZFVPZOPMZQVJS-QMMMGPOBSA-N 2 2 158.245 -0.338 50 0 ABAALP CC[N@@H+]1CCO[C@@H](C[NH3+])C1 11884254 167218495 /nfs/dbraw/zinc/21/84/95/167218495.db2.gz LVPLWZSSLNTKCM-ZETCQYMHSA-N 2 2 144.218 -0.334 50 0 in-vitro ABAALP CC[N@H+]1CCO[C@@H](C[NH3+])C1 11884254 167218499 /nfs/dbraw/zinc/21/84/99/167218499.db2.gz LVPLWZSSLNTKCM-ZETCQYMHSA-N 2 2 144.218 -0.334 50 0 in-vitro ABAALP CC[N@@H+]1CCO[C@H](C[NH3+])C1 11884258 167220550 /nfs/dbraw/zinc/22/05/50/167220550.db2.gz LVPLWZSSLNTKCM-SSDOTTSWSA-N 2 2 144.218 -0.334 50 0 in-vitro ABAALP CC[N@H+]1CCO[C@H](C[NH3+])C1 11884258 167220553 /nfs/dbraw/zinc/22/05/53/167220553.db2.gz LVPLWZSSLNTKCM-SSDOTTSWSA-N 2 2 144.218 -0.334 50 0 in-vitro ABAALP CC[N@@H+]1C[C@H]([NH3+])[C@@H](OC)C1 33414629 167226274 /nfs/dbraw/zinc/22/62/74/167226274.db2.gz CRPGYVVKMKSHJT-BQBZGAKWSA-N 2 2 144.218 -0.336 50 0 ABAALP CC[N@H+]1C[C@H]([NH3+])[C@@H](OC)C1 33414629 167226277 /nfs/dbraw/zinc/22/62/77/167226277.db2.gz CRPGYVVKMKSHJT-BQBZGAKWSA-N 2 2 144.218 -0.336 50 0 ABAALP CC[NH2+]C[C@@H]1C[NH2+]CCO1 34336353 167272931 /nfs/dbraw/zinc/27/29/31/167272931.db2.gz DLNHSNNDIIJVDE-SSDOTTSWSA-N 2 2 144.218 -0.416 50 0 ABAALP CC[NH2+]C[C@H]1C[NH2+]CCO1 34336355 167273781 /nfs/dbraw/zinc/27/37/81/167273781.db2.gz DLNHSNNDIIJVDE-ZETCQYMHSA-N 2 2 144.218 -0.416 50 0 ABAALP CC[NH+]1CCN(C(=[NH2+])NC(N)=[NH2+])CC1 85389574 167208843 /nfs/dbraw/zinc/20/88/43/167208843.db2.gz UWZTYRRWVCNPDX-UHFFFAOYSA-N 3 2 198.274 -0.958 50 0 ABAALP CCOC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 2510045 167348160 /nfs/dbraw/zinc/34/81/60/167348160.db2.gz ACHWEOLUTJAHLV-ZETCQYMHSA-N 2 2 183.211 -0.157 50 0 in-vitro ABAALP CCOC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1 20231726 167359134 /nfs/dbraw/zinc/35/91/34/167359134.db2.gz ACHWEOLUTJAHLV-SSDOTTSWSA-N 2 2 183.211 -0.157 50 0 in-vitro ABAALP C[NH+](C)CC(O)C[NH+](C)C 4886739 167832129 /nfs/dbraw/zinc/83/21/29/167832129.db2.gz JGVZJRHAZOBPMW-UHFFFAOYSA-N 2 2 146.234 -0.530 50 0 ABAALP C[NH+](C)[C@@H]1CC[NH2+]C1 20216224 167850177 /nfs/dbraw/zinc/85/01/77/167850177.db2.gz AVAWMINJNRAQFS-ZCFIWIBFSA-N 2 2 114.192 -0.090 50 0 in-vitro ABAALP C[NH+]1CCN(C(=O)C(C)(C)[NH3+])CC1 19672361 167911352 /nfs/dbraw/zinc/91/13/52/167911352.db2.gz BHCOXAHSKHZKSC-UHFFFAOYSA-N 2 2 185.271 -0.502 50 0 ABAALP C[NH2+]C[C@@H]1C[NH2+]CCO1 57341653 168008506 /nfs/dbraw/zinc/00/85/06/168008506.db2.gz HMIOFHWVBNNKPR-ZCFIWIBFSA-N 2 2 130.191 -0.806 50 0 in-vitro ABAALP C[NH2+]C[C@@H]1C[C@H](OC)C[N@@H+]1C 299805196 168009648 /nfs/dbraw/zinc/00/96/48/168009648.db2.gz CKGRNRCRPCDFOF-YUMQZZPRSA-N 2 2 158.245 -0.075 50 0 ABAALP C[NH2+]C[C@@H]1C[C@H](OC)C[N@H+]1C 299805196 168009651 /nfs/dbraw/zinc/00/96/51/168009651.db2.gz CKGRNRCRPCDFOF-YUMQZZPRSA-N 2 2 158.245 -0.075 50 0 ABAALP C[NH2+]C[C@H]1C[NH2+]CCO1 57341661 168014668 /nfs/dbraw/zinc/01/46/68/168014668.db2.gz HMIOFHWVBNNKPR-LURJTMIESA-N 2 2 130.191 -0.806 50 0 in-vitro ABAALP C[NH2+][C@@H]1CC[N@H+](C)C1 20357609 168040492 /nfs/dbraw/zinc/04/04/92/168040492.db2.gz CZGIEJXGCLWRPY-ZCFIWIBFSA-N 2 2 114.192 -0.090 50 0 in-vitro ABAALP C[NH2+][C@@H]1CC[N@@H+](C)C1 20357609 168040494 /nfs/dbraw/zinc/04/04/94/168040494.db2.gz CZGIEJXGCLWRPY-ZCFIWIBFSA-N 2 2 114.192 -0.090 50 0 in-vitro ABAALP C[NH2+][C@@H]1CC[NH2+]1 75824140 168042596 /nfs/dbraw/zinc/04/25/96/168042596.db2.gz ZGEDXBQLCIFDFK-BYPYZUCNSA-N 2 2 86.138 -0.475 50 0 ABAALP C[NH2+][C@H]1CC[N@H+](C)C1 20357611 168058306 /nfs/dbraw/zinc/05/83/06/168058306.db2.gz CZGIEJXGCLWRPY-LURJTMIESA-N 2 2 114.192 -0.090 50 0 in-vitro ABAALP C[NH2+][C@H]1CC[N@@H+](C)C1 20357611 168058309 /nfs/dbraw/zinc/05/83/09/168058309.db2.gz CZGIEJXGCLWRPY-LURJTMIESA-N 2 2 114.192 -0.090 50 0 in-vitro ABAALP C[NH2+][C@H]1C[NH2+]C[C@@H]1OC 33791774 168059108 /nfs/dbraw/zinc/05/91/08/168059108.db2.gz FHCMZTOUVZUHAP-WDSKDSINSA-N 2 2 130.191 -0.807 50 0 ABAALP C[NH2+][C@H]1CC[NH2+]1 75824141 168059200 /nfs/dbraw/zinc/05/92/00/168059200.db2.gz ZGEDXBQLCIFDFK-SCSAIBSYSA-N 2 2 86.138 -0.475 50 0 ABAALP COC(=O)CC[N@@H+]1CCC[C@H]([NH3+])C1 41029950 168086595 /nfs/dbraw/zinc/08/65/95/168086595.db2.gz DOXBDLXTSSAEMX-QMMMGPOBSA-N 2 2 186.255 -0.027 50 0 ABAALP COC(=O)CC[N@H+]1CCC[C@H]([NH3+])C1 41029950 168086597 /nfs/dbraw/zinc/08/65/97/168086597.db2.gz DOXBDLXTSSAEMX-QMMMGPOBSA-N 2 2 186.255 -0.027 50 0 ABAALP COC(=O)CC[N@@H+]1CCC[C@@H]([NH3+])C1 41029951 168086670 /nfs/dbraw/zinc/08/66/70/168086670.db2.gz DOXBDLXTSSAEMX-MRVPVSSYSA-N 2 2 186.255 -0.027 50 0 ABAALP COC(=O)CC[N@H+]1CCC[C@@H]([NH3+])C1 41029951 168086673 /nfs/dbraw/zinc/08/66/73/168086673.db2.gz DOXBDLXTSSAEMX-MRVPVSSYSA-N 2 2 186.255 -0.027 50 0 ABAALP COC(=O)C[N@@H+]1CCC[C@H](C[NH3+])C1 44531227 168090956 /nfs/dbraw/zinc/09/09/56/168090956.db2.gz GOESCBQFPCYBHD-MRVPVSSYSA-N 2 2 186.255 -0.170 50 0 in-vitro ABAALP COC(=O)C[N@H+]1CCC[C@H](C[NH3+])C1 44531227 168090960 /nfs/dbraw/zinc/09/09/60/168090960.db2.gz GOESCBQFPCYBHD-MRVPVSSYSA-N 2 2 186.255 -0.170 50 0 in-vitro ABAALP COC(=O)C[N@@H+]1CCC[C@@H](C[NH3+])C1 44531229 168091213 /nfs/dbraw/zinc/09/12/13/168091213.db2.gz GOESCBQFPCYBHD-QMMMGPOBSA-N 2 2 186.255 -0.170 50 0 in-vitro ABAALP COC(=O)C[N@H+]1CCC[C@@H](C[NH3+])C1 44531229 168091214 /nfs/dbraw/zinc/09/12/14/168091214.db2.gz GOESCBQFPCYBHD-QMMMGPOBSA-N 2 2 186.255 -0.170 50 0 in-vitro ABAALP COC(=O)[C@@H]([NH3+])Cn1cc[nH+]c1 45431998 168107458 /nfs/dbraw/zinc/10/74/58/168107458.db2.gz AASYBEYJWNPENT-LURJTMIESA-N 2 2 169.184 -0.617 50 0 biogenic ABAALP COC(=O)[C@@H]([NH3+])Cc1c[nH+]cn1C 44327267 168107829 /nfs/dbraw/zinc/10/78/29/168107829.db2.gz KSVGMEHIGJQRQB-ZETCQYMHSA-N 2 2 183.211 -0.537 50 0 in-vitro ABAALP COC(=O)[C@@H]([NH3+])Cc1[nH]c[nH+]c1C 44327831 168108005 /nfs/dbraw/zinc/10/80/05/168108005.db2.gz GZVORNJICRIIGI-LURJTMIESA-N 2 2 183.211 -0.239 50 0 ABAALP COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 4634894 168108561 /nfs/dbraw/zinc/10/85/61/168108561.db2.gz BXRMEWOQUXOLDH-LURJTMIESA-N 2 2 169.184 -0.548 50 0 biogenic,in-vitro ABAALP COC(=O)[C@@H]1C[NH2+]CC[N@H+](C)C1 299805374 168111478 /nfs/dbraw/zinc/11/14/78/168111478.db2.gz KYOKOQXQXBOPEG-SSDOTTSWSA-N 2 2 172.228 -0.689 50 0 ABAALP COC(=O)[C@@H]1C[NH2+]CC[N@@H+](C)C1 299805374 168111480 /nfs/dbraw/zinc/11/14/80/168111480.db2.gz KYOKOQXQXBOPEG-SSDOTTSWSA-N 2 2 172.228 -0.689 50 0 ABAALP COC(=O)[C@@]12CC[N@@H+](C)C[C@@H]1C[NH2+]C2 98209870 168114781 /nfs/dbraw/zinc/11/47/81/168114781.db2.gz OBFGEDMBTCZRMU-WCBMZHEXSA-N 2 2 198.266 -0.299 50 0 ABAALP COC(=O)[C@@]12CC[N@H+](C)C[C@@H]1C[NH2+]C2 98209870 168114782 /nfs/dbraw/zinc/11/47/82/168114782.db2.gz OBFGEDMBTCZRMU-WCBMZHEXSA-N 2 2 198.266 -0.299 50 0 ABAALP COC(=O)[C@H]([NH3+])Cc1[nH]c[nH+]c1C 44327835 168118375 /nfs/dbraw/zinc/11/83/75/168118375.db2.gz GZVORNJICRIIGI-ZCFIWIBFSA-N 2 2 183.211 -0.239 50 0 ABAALP COC(=O)[C@H]([NH3+])Cn1cc[nH+]c1 45431995 168118971 /nfs/dbraw/zinc/11/89/71/168118971.db2.gz AASYBEYJWNPENT-ZCFIWIBFSA-N 2 2 169.184 -0.617 50 0 biogenic ABAALP COC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1 5888214 168119237 /nfs/dbraw/zinc/11/92/37/168119237.db2.gz BXRMEWOQUXOLDH-ZCFIWIBFSA-N 2 2 169.184 -0.548 50 0 biogenic,in-vitro ABAALP COC(=O)[C@H]([NH3+])Cc1c[nH+]cn1C 44327272 168119972 /nfs/dbraw/zinc/11/99/72/168119972.db2.gz KSVGMEHIGJQRQB-SSDOTTSWSA-N 2 2 183.211 -0.537 50 0 in-vitro ABAALP COC(=O)[C@H]1C[NH2+]CC[N@H+](C)C1 299805375 168122211 /nfs/dbraw/zinc/12/22/11/168122211.db2.gz KYOKOQXQXBOPEG-ZETCQYMHSA-N 2 2 172.228 -0.689 50 0 ABAALP COC(=O)[C@H]1C[NH2+]CC[N@@H+](C)C1 299805375 168122213 /nfs/dbraw/zinc/12/22/13/168122213.db2.gz KYOKOQXQXBOPEG-ZETCQYMHSA-N 2 2 172.228 -0.689 50 0 ABAALP COCCC[N@H+](C)CC[NH3+] 37753912 168154966 /nfs/dbraw/zinc/15/49/66/168154966.db2.gz QJQMXWCURXPEDN-UHFFFAOYSA-N 2 2 146.234 -0.087 50 0 in-vitro ABAALP COCCC[N@@H+](C)CC[NH3+] 37753912 168154968 /nfs/dbraw/zinc/15/49/68/168154968.db2.gz QJQMXWCURXPEDN-UHFFFAOYSA-N 2 2 146.234 -0.087 50 0 in-vitro ABAALP COCC[N@H+](C)CC[NH3+] 95202007 168158779 /nfs/dbraw/zinc/15/87/79/168158779.db2.gz VZROIUNAVVHTDB-UHFFFAOYSA-N 2 2 132.207 -0.477 50 0 in-vitro ABAALP COCC[N@@H+](C)CC[NH3+] 95202007 168158780 /nfs/dbraw/zinc/15/87/80/168158780.db2.gz VZROIUNAVVHTDB-UHFFFAOYSA-N 2 2 132.207 -0.477 50 0 in-vitro ABAALP COCC[NH+](CC[NH3+])CCOC 19794278 168161564 /nfs/dbraw/zinc/16/15/64/168161564.db2.gz QFKPHGNNLPBQDI-UHFFFAOYSA-N 2 2 176.260 -0.460 50 0 ABAALP COCC[N@@H+]1CC[C@@H]([NH3+])C1 33426859 168164635 /nfs/dbraw/zinc/16/46/35/168164635.db2.gz SRWRVWNAMHIATJ-SSDOTTSWSA-N 2 2 144.218 -0.334 50 0 in-vitro ABAALP COCC[N@H+]1CC[C@@H]([NH3+])C1 33426859 168164639 /nfs/dbraw/zinc/16/46/39/168164639.db2.gz SRWRVWNAMHIATJ-SSDOTTSWSA-N 2 2 144.218 -0.334 50 0 in-vitro ABAALP COCC[NH+]1CCN(C(N)=[NH2+])CC1 13999245 168164808 /nfs/dbraw/zinc/16/48/08/168164808.db2.gz XGCMPSXPJGTBRE-UHFFFAOYSA-N 2 2 186.259 -0.856 50 0 ABAALP COCC[N@@H+]1CC[C@H]([NH3+])C1 33426860 168164905 /nfs/dbraw/zinc/16/49/05/168164905.db2.gz SRWRVWNAMHIATJ-ZETCQYMHSA-N 2 2 144.218 -0.334 50 0 in-vitro ABAALP COCC[N@H+]1CC[C@H]([NH3+])C1 33426860 168164908 /nfs/dbraw/zinc/16/49/08/168164908.db2.gz SRWRVWNAMHIATJ-ZETCQYMHSA-N 2 2 144.218 -0.334 50 0 in-vitro ABAALP COCCn1c[nH+]cc1C[NH3+] 19090177 168176833 /nfs/dbraw/zinc/17/68/33/168176833.db2.gz MDCFCBFPWMFMFQ-UHFFFAOYSA-N 2 2 155.201 -0.012 50 0 in-vitro ABAALP CO[C@@H]1C[N@H+](C)C[C@H]1[NH3+] 96904986 168207928 /nfs/dbraw/zinc/20/79/28/168207928.db2.gz OHPHQGOFOZCOHP-PHDIDXHHSA-N 2 2 130.191 -0.726 50 0 ABAALP CO[C@@H]1C[N@@H+](C)C[C@H]1[NH3+] 96904986 168207932 /nfs/dbraw/zinc/20/79/32/168207932.db2.gz OHPHQGOFOZCOHP-PHDIDXHHSA-N 2 2 130.191 -0.726 50 0 ABAALP CO[C@@H]1CC[NH2+]C[C@@H]1[NH3+] 211866910 168208164 /nfs/dbraw/zinc/20/81/64/168208164.db2.gz IXDXXQMPGDUEJK-NTSWFWBYSA-N 2 2 130.191 -0.678 50 0 ABAALP CO[C@@H]1CC[NH2+]C[C@H]1[NH3+] 95932489 168208994 /nfs/dbraw/zinc/20/89/94/168208994.db2.gz IXDXXQMPGDUEJK-PHDIDXHHSA-N 2 2 130.191 -0.678 50 0 ABAALP CO[C@H]1CC[NH2+]C[C@H]1[NH3+] 211867079 168216262 /nfs/dbraw/zinc/21/62/62/168216262.db2.gz IXDXXQMPGDUEJK-RITPCOANSA-N 2 2 130.191 -0.678 50 0 ABAALP CO[C@H]1CC[NH2+]C[C@@H]1[NH3+] 211866989 168217458 /nfs/dbraw/zinc/21/74/58/168217458.db2.gz IXDXXQMPGDUEJK-WDSKDSINSA-N 2 2 130.191 -0.678 50 0 ABAALP CO[C@H]1CC[N@H+](CC[NH3+])C1 79391970 168217843 /nfs/dbraw/zinc/21/78/43/168217843.db2.gz LUISJMMBMOJTHP-ZETCQYMHSA-N 2 2 144.218 -0.334 50 0 ABAALP CO[C@H]1CC[N@@H+](CC[NH3+])C1 79391970 168217844 /nfs/dbraw/zinc/21/78/44/168217844.db2.gz LUISJMMBMOJTHP-ZETCQYMHSA-N 2 2 144.218 -0.334 50 0 ABAALP CO[C@H]1C[N@H+](C)C[C@@H]1[NH3+] 33414657 168218153 /nfs/dbraw/zinc/21/81/53/168218153.db2.gz OHPHQGOFOZCOHP-WDSKDSINSA-N 2 2 130.191 -0.726 50 0 ABAALP CO[C@H]1C[N@@H+](C)C[C@@H]1[NH3+] 33414657 168218155 /nfs/dbraw/zinc/21/81/55/168218155.db2.gz OHPHQGOFOZCOHP-WDSKDSINSA-N 2 2 130.191 -0.726 50 0 ABAALP COC1C[NH2+]CC[NH2+]C1 64034130 168147652 /nfs/dbraw/zinc/14/76/52/168147652.db2.gz MZLRLEGPIKZPLU-UHFFFAOYSA-N 2 2 130.191 -0.806 50 0 in-vitro ABAALP C[C@@H](C[NH3+])C[NH+]1CCOCC1 11804627 168343782 /nfs/dbraw/zinc/34/37/82/168343782.db2.gz GPXXXZSVLBMZPW-QMMMGPOBSA-N 2 2 158.245 -0.087 50 0 in-vitro ABAALP C[C@@H]([NH3+])CC[NH+]1CCN(C)CC1 20429198 168362933 /nfs/dbraw/zinc/36/29/33/168362933.db2.gz VOOWJBMUJNNMMV-SECBINFHSA-N 2 2 171.288 -0.029 50 0 in-vitro ABAALP C[C@@H]([NH3+])[C@@H]1C[N@H+](C)CCO1 82163943 168367538 /nfs/dbraw/zinc/36/75/38/168367538.db2.gz JANJYTWFQWHFER-RQJHMYQMSA-N 2 2 144.218 -0.336 50 0 in-vitro ABAALP C[C@@H]([NH3+])[C@@H]1C[N@@H+](C)CCO1 82163943 168367539 /nfs/dbraw/zinc/36/75/39/168367539.db2.gz JANJYTWFQWHFER-RQJHMYQMSA-N 2 2 144.218 -0.336 50 0 in-vitro ABAALP C[C@@H]([NH3+])[C@H]1C[N@H+](C)CCO1 82163947 168368579 /nfs/dbraw/zinc/36/85/79/168368579.db2.gz JANJYTWFQWHFER-RNFRBKRXSA-N 2 2 144.218 -0.336 50 0 in-vitro ABAALP C[C@@H]([NH3+])[C@H]1C[N@@H+](C)CCO1 82163947 168368580 /nfs/dbraw/zinc/36/85/80/168368580.db2.gz JANJYTWFQWHFER-RNFRBKRXSA-N 2 2 144.218 -0.336 50 0 in-vitro ABAALP C[C@@H](O)CC[N@H+](C)CC[NH3+] 98210004 168388889 /nfs/dbraw/zinc/38/88/89/168388889.db2.gz MCQVCFQQAXXQQB-SSDOTTSWSA-N 2 2 146.234 -0.352 50 0 in-vitro ABAALP C[C@@H](O)CC[N@@H+](C)CC[NH3+] 98210004 168388891 /nfs/dbraw/zinc/38/88/91/168388891.db2.gz MCQVCFQQAXXQQB-SSDOTTSWSA-N 2 2 146.234 -0.352 50 0 in-vitro ABAALP Cn1cc(C[NH2+]CC[NH3+])cn1 19957619 169038005 /nfs/dbraw/zinc/03/80/05/169038005.db2.gz GVPONBRVSSOCSW-UHFFFAOYSA-N 2 2 154.217 -0.532 50 0 ABAALP Cn1cc([C@@H]([NH3+])C[NH3+])cn1 35676962 169041852 /nfs/dbraw/zinc/04/18/52/169041852.db2.gz HIWAIHBATLLXPU-LURJTMIESA-N 2 2 140.190 -0.621 50 0 in-vitro ABAALP Cn1cc([C@H]([NH3+])C[NH3+])cn1 35676961 169042294 /nfs/dbraw/zinc/04/22/94/169042294.db2.gz HIWAIHBATLLXPU-ZCFIWIBFSA-N 2 2 140.190 -0.621 50 0 in-vitro ABAALP Cn1cc[nH+]c1CC[NH3+] 5116727 169050898 /nfs/dbraw/zinc/05/08/98/169050898.db2.gz XCKQBMQJPNDJLD-UHFFFAOYSA-N 2 2 125.175 -0.079 50 0 in-vitro ABAALP Cn1cc[nH+]c1CN1CC[NH2+]CC1 22913505 169052683 /nfs/dbraw/zinc/05/26/83/169052683.db2.gz SOCFBKAXXSIIFD-UHFFFAOYSA-N 2 2 180.255 -0.175 50 0 in-vitro ABAALP Cn1c[nH+]c(CC[NH3+])c1 403051 169055289 /nfs/dbraw/zinc/05/52/89/169055289.db2.gz FHQDWPCFSJMNCT-UHFFFAOYSA-N 2 2 125.175 -0.079 50 0 endogenous,in-man ABAALP Cn1c[nH+]cc1[C@@H]([NH3+])CO 82838428 169057475 /nfs/dbraw/zinc/05/74/75/169057475.db2.gz HIVJYTGNPFBHNO-YFKPBYRVSA-N 2 2 141.174 -0.588 50 0 ABAALP Cn1c[nH+]cc1C[NH3+] 4262677 169057661 /nfs/dbraw/zinc/05/76/61/169057661.db2.gz PYAQTQXFMQWCHQ-UHFFFAOYSA-N 2 2 111.148 -0.121 50 0 ABAALP Cn1c[nH+]cc1[C@H]([NH3+])CO 82838426 169057699 /nfs/dbraw/zinc/05/76/99/169057699.db2.gz HIVJYTGNPFBHNO-RXMQYKEDSA-N 2 2 141.174 -0.588 50 0 ABAALP NC(=[NH2+])CC[NH+]1CCOCC1 19519461 169136149 /nfs/dbraw/zinc/13/61/49/169136149.db2.gz CYSPQNKPCYUJJN-UHFFFAOYSA-N 2 2 157.217 -0.355 50 0 ABAALP NC(=[NH2+])Cn1cc[nH+]c1 19518828 169138013 /nfs/dbraw/zinc/13/80/13/169138013.db2.gz ORTAIQBSPGVIGW-UHFFFAOYSA-N 2 2 124.147 -0.181 50 0 ABAALP NC(=O)C1([NH2+]C2CC2)CC[NH2+]CC1 32628286 169146751 /nfs/dbraw/zinc/14/67/51/169146751.db2.gz ZEBZPUSAQBYXPM-UHFFFAOYSA-N 2 2 183.255 -0.654 50 0 in-vitro ABAALP [NH3+]C[C@H]1C[N@@H+](C2CC2)CCO1 11885733 169216935 /nfs/dbraw/zinc/21/69/35/169216935.db2.gz QRQJMLLETLWOHM-QMMMGPOBSA-N 2 2 156.229 -0.192 50 0 in-vitro ABAALP [NH3+]C[C@H]1C[N@H+](C2CC2)CCO1 11885733 169216936 /nfs/dbraw/zinc/21/69/36/169216936.db2.gz QRQJMLLETLWOHM-QMMMGPOBSA-N 2 2 156.229 -0.192 50 0 in-vitro ABAALP [NH3+]CCC[NH+]1CC(O)C1 42784324 169182341 /nfs/dbraw/zinc/18/23/41/169182341.db2.gz MUDISGIJYNRYEJ-UHFFFAOYSA-N 2 2 130.191 -0.988 50 0 ABAALP [NH3+]CCC[NH+]1CCOCC1 1587821 169183036 /nfs/dbraw/zinc/18/30/36/169183036.db2.gz UIKUBYKUYUSRSM-UHFFFAOYSA-N 2 2 144.218 -0.333 50 0 in-vitro ABAALP [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+] 1656877 169183668 /nfs/dbraw/zinc/18/36/68/169183668.db2.gz ZAXCZCOUDLENMH-UHFFFAOYSA-N 4 2 188.319 -0.747 50 0 in-vitro ABAALP NC(=O)[C@@H]1CCC[N@H+](CC[NH3+])C1 23093679 169186483 /nfs/dbraw/zinc/18/64/83/169186483.db2.gz QYHIPQYZJBJCQN-SSDOTTSWSA-N 2 2 171.244 -0.858 50 0 in-vitro ABAALP NC(=O)[C@@H]1CCC[N@@H+](CC[NH3+])C1 23093679 169186484 /nfs/dbraw/zinc/18/64/84/169186484.db2.gz QYHIPQYZJBJCQN-SSDOTTSWSA-N 2 2 171.244 -0.858 50 0 in-vitro ABAALP NC(=O)C1CC[NH+](CC[NH3+])CC1 22156567 169186655 /nfs/dbraw/zinc/18/66/55/169186655.db2.gz VMZJHEHNQJFIHZ-UHFFFAOYSA-N 2 2 171.244 -0.858 50 0 in-vitro ABAALP [NH3+]CC[NH+]1CCC(CO)CC1 19852369 169186683 /nfs/dbraw/zinc/18/66/83/169186683.db2.gz GSPGIVPZQUNHRX-UHFFFAOYSA-N 2 2 158.245 -0.351 50 0 in-vitro ABAALP [NH3+]CC[N@@H+]1CCC[C@@H](O)C1 32445490 169186902 /nfs/dbraw/zinc/18/69/02/169186902.db2.gz BJPWBQHXJAUDQL-SSDOTTSWSA-N 2 2 144.218 -0.598 50 0 in-vitro ABAALP [NH3+]CC[N@H+]1CCC[C@@H](O)C1 32445490 169186904 /nfs/dbraw/zinc/18/69/04/169186904.db2.gz BJPWBQHXJAUDQL-SSDOTTSWSA-N 2 2 144.218 -0.598 50 0 in-vitro ABAALP [NH3+]CC[N@@H+]1CCCC[C@@H]1CO 32445488 169187052 /nfs/dbraw/zinc/18/70/52/169187052.db2.gz RMUAPJQMCAJRQH-MRVPVSSYSA-N 2 2 158.245 -0.208 50 0 in-vitro ABAALP [NH3+]CC[N@H+]1CCCC[C@@H]1CO 32445488 169187054 /nfs/dbraw/zinc/18/70/54/169187054.db2.gz RMUAPJQMCAJRQH-MRVPVSSYSA-N 2 2 158.245 -0.208 50 0 in-vitro ABAALP NC(=O)[C@H]1CCC[N@H+](CC[NH3+])C1 23093680 169187110 /nfs/dbraw/zinc/18/71/10/169187110.db2.gz QYHIPQYZJBJCQN-ZETCQYMHSA-N 2 2 171.244 -0.858 50 0 in-vitro ABAALP NC(=O)[C@H]1CCC[N@@H+](CC[NH3+])C1 23093680 169187111 /nfs/dbraw/zinc/18/71/11/169187111.db2.gz QYHIPQYZJBJCQN-ZETCQYMHSA-N 2 2 171.244 -0.858 50 0 in-vitro ABAALP [NH3+]CC[N@@H+]1CCCOCC1 61914052 169187124 /nfs/dbraw/zinc/18/71/24/169187124.db2.gz OKIPJNZTHGXISP-UHFFFAOYSA-N 2 2 144.218 -0.333 50 0 in-vitro ABAALP [NH3+]CC[N@H+]1CCCOCC1 61914052 169187125 /nfs/dbraw/zinc/18/71/25/169187125.db2.gz OKIPJNZTHGXISP-UHFFFAOYSA-N 2 2 144.218 -0.333 50 0 in-vitro ABAALP [NH3+]CC[N@@H+]1CCC[C@H](O)C1 32445491 169187590 /nfs/dbraw/zinc/18/75/90/169187590.db2.gz BJPWBQHXJAUDQL-ZETCQYMHSA-N 2 2 144.218 -0.598 50 0 in-vitro ABAALP [NH3+]CC[N@H+]1CCC[C@H](O)C1 32445491 169187591 /nfs/dbraw/zinc/18/75/91/169187591.db2.gz BJPWBQHXJAUDQL-ZETCQYMHSA-N 2 2 144.218 -0.598 50 0 in-vitro ABAALP [NH3+]CC[N@@H+]1CCC[C@H](CO)C1 23093678 169187636 /nfs/dbraw/zinc/18/76/36/169187636.db2.gz QFUPBMCLHKJMPT-QMMMGPOBSA-N 2 2 158.245 -0.351 50 0 in-vitro ABAALP [NH3+]CC[N@H+]1CCC[C@H](CO)C1 23093678 169187637 /nfs/dbraw/zinc/18/76/37/169187637.db2.gz QFUPBMCLHKJMPT-QMMMGPOBSA-N 2 2 158.245 -0.351 50 0 in-vitro ABAALP [NH3+]CC[NH+]1CCC2(CC1)OCCO2 59973433 169187675 /nfs/dbraw/zinc/18/76/75/169187675.db2.gz AJMIEHWSRRZZFV-UHFFFAOYSA-N 2 2 186.255 -0.216 50 0 ABAALP [NH3+]CC[NH+]1CCC(O)CC1 19261629 169187689 /nfs/dbraw/zinc/18/76/89/169187689.db2.gz TVPOQFOCXVSORW-UHFFFAOYSA-N 2 2 144.218 -0.598 50 0 in-vitro ABAALP [NH3+]CC[N@@H+]1CCC[C@@H](CO)C1 23093677 169187696 /nfs/dbraw/zinc/18/76/96/169187696.db2.gz QFUPBMCLHKJMPT-MRVPVSSYSA-N 2 2 158.245 -0.351 50 0 in-vitro ABAALP [NH3+]CC[N@H+]1CCC[C@@H](CO)C1 23093677 169187697 /nfs/dbraw/zinc/18/76/97/169187697.db2.gz QFUPBMCLHKJMPT-MRVPVSSYSA-N 2 2 158.245 -0.351 50 0 in-vitro ABAALP [NH3+]CC[NH+]1CC=CC1 39351708 169187711 /nfs/dbraw/zinc/18/77/11/169187711.db2.gz XGMDRQWOPUUQSV-UHFFFAOYSA-N 2 2 112.176 -0.183 50 0 ABAALP [NH3+]CC[N@@H+]1CCCC[C@H]1CO 32445489 169187762 /nfs/dbraw/zinc/18/77/62/169187762.db2.gz RMUAPJQMCAJRQH-QMMMGPOBSA-N 2 2 158.245 -0.208 50 0 in-vitro ABAALP [NH3+]CC[N@H+]1CCCC[C@H]1CO 32445489 169187763 /nfs/dbraw/zinc/18/77/63/169187763.db2.gz RMUAPJQMCAJRQH-QMMMGPOBSA-N 2 2 158.245 -0.208 50 0 in-vitro ABAALP [NH3+]CC[NH+]1CCC1 34615861 169187767 /nfs/dbraw/zinc/18/77/67/169187767.db2.gz RIHYLJLIMZMKTQ-UHFFFAOYSA-N 2 2 100.165 -0.349 50 0 in-vitro ABAALP [NH3+]CC[N@@H+]1CC[C@@H](O)C1 38531428 169188101 /nfs/dbraw/zinc/18/81/01/169188101.db2.gz ZNLCTCNYKCENHP-ZCFIWIBFSA-N 2 2 130.191 -0.988 50 0 in-vitro ABAALP [NH3+]CC[N@H+]1CC[C@@H](O)C1 38531428 169188102 /nfs/dbraw/zinc/18/81/02/169188102.db2.gz ZNLCTCNYKCENHP-ZCFIWIBFSA-N 2 2 130.191 -0.988 50 0 in-vitro ABAALP [NH3+]CC[N@@H+]1CC[C@H](O)C1 26895066 169188328 /nfs/dbraw/zinc/18/83/28/169188328.db2.gz ZNLCTCNYKCENHP-LURJTMIESA-N 2 2 130.191 -0.988 50 0 in-vitro ABAALP [NH3+]CC[N@H+]1CC[C@H](O)C1 26895066 169188330 /nfs/dbraw/zinc/18/83/30/169188330.db2.gz ZNLCTCNYKCENHP-LURJTMIESA-N 2 2 130.191 -0.988 50 0 in-vitro ABAALP [NH3+]CC[NH+]1CCSCC1 19850640 169188893 /nfs/dbraw/zinc/18/88/93/169188893.db2.gz ZMBVBAVBXVSHER-UHFFFAOYSA-N 2 2 146.259 -0.006 50 0 in-vitro ABAALP [NH3+]CC[NH2+]CCCCC[NH2+]CC[NH3+] 34334721 169190070 /nfs/dbraw/zinc/19/00/70/169190070.db2.gz VUSOLWZRHDFWBV-UHFFFAOYSA-N 4 2 188.319 -0.747 50 0 ABAALP [NH3+]CCc1c[nH+]c[nH]1 388081 169198695 /nfs/dbraw/zinc/19/86/95/169198695.db2.gz NTYJJOPFIAHURM-UHFFFAOYSA-N 2 2 111.148 -0.089 50 0 endogenous,fda ABAALP [NH3+]CCc1c[nH]c[nH+]1 388081 169198697 /nfs/dbraw/zinc/19/86/97/169198697.db2.gz NTYJJOPFIAHURM-UHFFFAOYSA-N 2 2 111.148 -0.089 50 0 endogenous,fda ABAALP [NH3+]CCc1c[nH+]c2n1CCOC2 82852814 169199288 /nfs/dbraw/zinc/19/92/88/169199288.db2.gz NVOWYHFTPBVXPW-UHFFFAOYSA-N 2 2 167.212 -0.086 50 0 ABAALP [NH3+]CCc1[nH]cc[nH+]1 20594000 169200246 /nfs/dbraw/zinc/20/02/46/169200246.db2.gz DEURIUYJZZLADZ-UHFFFAOYSA-N 2 2 111.148 -0.089 50 0 in-vitro ABAALP [NH3+]CCn1cc[nH+]c1 1563631 169201918 /nfs/dbraw/zinc/20/19/18/169201918.db2.gz YCIRHAGYEUJTFH-UHFFFAOYSA-N 2 2 111.148 -0.158 50 0 biogenic,in-vitro ABAALP [NH3+]C[C@@H](CO)[NH+]1CCCC1 77260506 169203474 /nfs/dbraw/zinc/20/34/74/169203474.db2.gz VGVSKWBCZFLBPR-ZETCQYMHSA-N 2 2 144.218 -0.598 50 0 ABAALP [NH3+]C[C@@H](O)Cn1cc[nH+]c1 22171972 169205038 /nfs/dbraw/zinc/20/50/38/169205038.db2.gz IPLIJMUJLJBZDZ-ZCFIWIBFSA-N 2 2 141.174 -0.797 50 0 ABAALP [NH3+]C[C@@H]1CCCC[N@@H+]1CCO 44557509 169207036 /nfs/dbraw/zinc/20/70/36/169207036.db2.gz VMKJCLXNVZNCPY-QMMMGPOBSA-N 2 2 158.245 -0.208 50 0 ABAALP [NH3+]C[C@@H]1CCCC[N@H+]1CCO 44557509 169207038 /nfs/dbraw/zinc/20/70/38/169207038.db2.gz VMKJCLXNVZNCPY-QMMMGPOBSA-N 2 2 158.245 -0.208 50 0 ABAALP [NH3+]C[C@@H]1CSCC[NH2+]1 34069365 169209265 /nfs/dbraw/zinc/20/92/65/169209265.db2.gz XQQOTDHTMBHKRA-RXMQYKEDSA-N 2 2 132.232 -0.350 50 0 in-vitro ABAALP [NH3+]C[C@@H]1C[N@@H+](C2CC2)CCO1 11885729 169210037 /nfs/dbraw/zinc/21/00/37/169210037.db2.gz QRQJMLLETLWOHM-MRVPVSSYSA-N 2 2 156.229 -0.192 50 0 in-vitro ABAALP [NH3+]C[C@@H]1C[N@H+](C2CC2)CCO1 11885729 169210038 /nfs/dbraw/zinc/21/00/38/169210038.db2.gz QRQJMLLETLWOHM-MRVPVSSYSA-N 2 2 156.229 -0.192 50 0 in-vitro ABAALP [NH3+]C[C@H](CO)[NH+]1CCCC1 77260507 169211207 /nfs/dbraw/zinc/21/12/07/169211207.db2.gz VGVSKWBCZFLBPR-SSDOTTSWSA-N 2 2 144.218 -0.598 50 0 ABAALP [NH3+]C[C@H](O)Cn1cc[nH+]c1 22171975 169212287 /nfs/dbraw/zinc/21/22/87/169212287.db2.gz IPLIJMUJLJBZDZ-LURJTMIESA-N 2 2 141.174 -0.797 50 0 ABAALP [NH3+]C[C@H](O)c1c[nH+]c[nH]1 5116927 169214472 /nfs/dbraw/zinc/21/44/72/169214472.db2.gz BGQUJROFLRFZDN-YFKPBYRVSA-N 2 2 127.147 -0.598 50 0 ABAALP [NH3+]C[C@H]1CCCC[N@@H+]1CCO 44557512 169214694 /nfs/dbraw/zinc/21/46/94/169214694.db2.gz VMKJCLXNVZNCPY-MRVPVSSYSA-N 2 2 158.245 -0.208 50 0 ABAALP [NH3+]C[C@H]1CCCC[N@H+]1CCO 44557512 169214696 /nfs/dbraw/zinc/21/46/96/169214696.db2.gz VMKJCLXNVZNCPY-MRVPVSSYSA-N 2 2 158.245 -0.208 50 0 ABAALP [NH3+]Cc1c[nH+]c[nH]1 13740240 169218649 /nfs/dbraw/zinc/21/86/49/169218649.db2.gz MPCYZPCWSYUWMJ-UHFFFAOYSA-N 2 2 97.121 -0.132 50 0 in-vitro ABAALP [NH3+][C@@H](CO)Cc1c[nH+]c[nH]1 388732 169244528 /nfs/dbraw/zinc/24/45/28/169244528.db2.gz ZQISRDCJNBUVMM-RXMQYKEDSA-N 2 2 141.174 -0.728 50 0 in-vitro ABAALP [NH3+][C@@H](CO)Cc1c[nH]c[nH+]1 388732 169244530 /nfs/dbraw/zinc/24/45/30/169244530.db2.gz ZQISRDCJNBUVMM-RXMQYKEDSA-N 2 2 141.174 -0.728 50 0 in-vitro ABAALP [NH3+][C@@H]1CCC[N@H+](CCO)C1 41029080 169251877 /nfs/dbraw/zinc/25/18/77/169251877.db2.gz RMNNVEDAXNFCDI-SSDOTTSWSA-N 2 2 144.218 -0.598 50 0 ABAALP [NH3+][C@@H]1CCC[N@@H+](CCO)C1 41029080 169251878 /nfs/dbraw/zinc/25/18/78/169251878.db2.gz RMNNVEDAXNFCDI-SSDOTTSWSA-N 2 2 144.218 -0.598 50 0 ABAALP [NH3+][C@@H]1CCC[NH2+]1 34266380 169251906 /nfs/dbraw/zinc/25/19/06/169251906.db2.gz IZBNHIWUATWXHK-BYPYZUCNSA-N 2 2 86.138 -0.345 50 0 ABAALP [NH3+][C@@H]1CCC[N@H+](CCCO)C1 41028943 169252160 /nfs/dbraw/zinc/25/21/60/169252160.db2.gz WUBJZBHYYZREFR-MRVPVSSYSA-N 2 2 158.245 -0.208 50 0 ABAALP [NH3+][C@@H]1CCC[N@@H+](CCCO)C1 41028943 169252161 /nfs/dbraw/zinc/25/21/61/169252161.db2.gz WUBJZBHYYZREFR-MRVPVSSYSA-N 2 2 158.245 -0.208 50 0 ABAALP [NH3+][C@@H]1CCN(CC[NH+]2CCOCC2)C1 31992598 169254321 /nfs/dbraw/zinc/25/43/21/169254321.db2.gz YSJBORPQZDYBPC-SNVBAGLBSA-N 2 2 199.298 -0.648 50 0 in-vitro ABAALP [NH3+][C@@H]1C[NH2+]CC[C@H]1F 88243526 169256437 /nfs/dbraw/zinc/25/64/37/169256437.db2.gz TUPWXEMZUIDTEF-RFZPGFLSSA-N 2 2 118.155 -0.355 50 0 in-vitro ABAALP [NH3+][C@@H]1COC[C@H]1[NH+]1CCCC1 83324564 169257066 /nfs/dbraw/zinc/25/70/66/169257066.db2.gz MPUPFMVCVAXZKQ-HTQZYQBOSA-N 2 2 156.229 -0.192 50 0 ABAALP [NH3+][C@@H]1C[NH2+]CC[C@@H]1F 88243529 169257797 /nfs/dbraw/zinc/25/77/97/169257797.db2.gz TUPWXEMZUIDTEF-CRCLSJGQSA-N 2 2 118.155 -0.355 50 0 in-vitro ABAALP [NH3+][C@@H]1C[C@H]1[NH3+] 19364577 169259386 /nfs/dbraw/zinc/25/93/86/169259386.db2.gz DQSBSLFFVASXRY-PWNYCUMCSA-N 2 2 72.111 -0.955 50 0 in-vitro ABAALP [NH3+][C@@H]1Cc2[nH+]ccn2C1 82411609 169260355 /nfs/dbraw/zinc/26/03/55/169260355.db2.gz MQFKXEBZRMCXCH-RXMQYKEDSA-N 2 2 123.159 -0.234 50 0 in-vitro ABAALP [NH3+][C@H](CO)Cc1c[nH+]c[nH]1 388731 169266844 /nfs/dbraw/zinc/26/68/44/169266844.db2.gz ZQISRDCJNBUVMM-YFKPBYRVSA-N 2 2 141.174 -0.728 50 0 endogenous,in-man ABAALP [NH3+][C@H](CO)Cc1c[nH]c[nH+]1 388731 169266845 /nfs/dbraw/zinc/26/68/45/169266845.db2.gz ZQISRDCJNBUVMM-YFKPBYRVSA-N 2 2 141.174 -0.728 50 0 endogenous,in-man ABAALP [NH3+][C@H]1CCC[N@H+](CCCO)C1 31993089 169272099 /nfs/dbraw/zinc/27/20/99/169272099.db2.gz WUBJZBHYYZREFR-QMMMGPOBSA-N 2 2 158.245 -0.208 50 0 ABAALP [NH3+][C@H]1CCC[N@@H+](CCCO)C1 31993089 169272100 /nfs/dbraw/zinc/27/21/00/169272100.db2.gz WUBJZBHYYZREFR-QMMMGPOBSA-N 2 2 158.245 -0.208 50 0 ABAALP [NH3+][C@H]1CCC[NH2+]1 34266379 169272299 /nfs/dbraw/zinc/27/22/99/169272299.db2.gz IZBNHIWUATWXHK-SCSAIBSYSA-N 2 2 86.138 -0.345 50 0 ABAALP [NH3+][C@H]1CCC[N@H+](CCO)C1 31993073 169272362 /nfs/dbraw/zinc/27/23/62/169272362.db2.gz RMNNVEDAXNFCDI-ZETCQYMHSA-N 2 2 144.218 -0.598 50 0 ABAALP [NH3+][C@H]1CCC[N@@H+](CCO)C1 31993073 169272364 /nfs/dbraw/zinc/27/23/64/169272364.db2.gz RMNNVEDAXNFCDI-ZETCQYMHSA-N 2 2 144.218 -0.598 50 0 ABAALP [NH3+][C@H]1CCN(CC[NH+]2CCOCC2)C1 31992600 169274087 /nfs/dbraw/zinc/27/40/87/169274087.db2.gz YSJBORPQZDYBPC-JTQLQIEISA-N 2 2 199.298 -0.648 50 0 in-vitro ABAALP [NH3+][C@H]1C[NH2+]CC[C@H]1F 88243524 169276869 /nfs/dbraw/zinc/27/68/69/169276869.db2.gz TUPWXEMZUIDTEF-UHNVWZDZSA-N 2 2 118.155 -0.355 50 0 in-vitro ABAALP [NH3+][C@H]1C[NH2+]CC[C@@H]1F 88243527 169277490 /nfs/dbraw/zinc/27/74/90/169277490.db2.gz TUPWXEMZUIDTEF-WHFBIAKZSA-N 2 2 118.155 -0.355 50 0 in-vitro ABAALP [NH3+][C@H]1COC[C@@H]1[NH+]1CCCC1 29866056 169277535 /nfs/dbraw/zinc/27/75/35/169277535.db2.gz MPUPFMVCVAXZKQ-YUMQZZPRSA-N 2 2 156.229 -0.192 50 0 in-vitro ABAALP [NH3+][C@H]1Cc2[nH+]ccn2C1 82411608 169279118 /nfs/dbraw/zinc/27/91/18/169279118.db2.gz MQFKXEBZRMCXCH-YFKPBYRVSA-N 2 2 123.159 -0.234 50 0 in-vitro ABAALP Nc1c[nH+]c2n1CC[NH2+]C2 26039411 169302159 /nfs/dbraw/zinc/30/21/59/169302159.db2.gz FRJZGCSXZSKQLZ-UHFFFAOYSA-N 2 2 138.174 -0.432 50 0 ABAALP Nc1nc(N)c2c([nH+]1)CC[NH2+]C2 20286064 169305800 /nfs/dbraw/zinc/30/58/00/169305800.db2.gz IATHNVFSNNUOPD-UHFFFAOYSA-N 2 2 165.200 -0.713 50 0 ABAALP [NH3+]C[C@H]1CSCC[NH2+]1 34069364 169217623 /nfs/dbraw/zinc/21/76/23/169217623.db2.gz XQQOTDHTMBHKRA-YFKPBYRVSA-N 2 2 132.232 -0.350 50 0 in-vitro ABAALP OC1(Cn2cc[nH+]c2)CC[NH2+]CC1 19093255 171033338 /nfs/dbraw/zinc/03/33/38/171033338.db2.gz LUDVFFBKGBACJW-UHFFFAOYSA-N 2 2 181.239 -0.002 50 0 ABAALP [NH3+]C1CC[NH+](CC(=O)NC2CC2)CC1 19093308 171033361 /nfs/dbraw/zinc/03/33/61/171033361.db2.gz APGIQOUASPAAJO-UHFFFAOYSA-N 2 2 197.282 -0.312 50 0 in-vitro ABAALP CN(C)c1[nH+]cc(C[NH3+])n1C 19470862 171034124 /nfs/dbraw/zinc/03/41/24/171034124.db2.gz SZHQGRXHKRQMLH-UHFFFAOYSA-N 2 2 154.217 -0.055 50 0 in-vitro ABAALP C[NH+]1CCC([NH2+]CC(N)=O)CC1 20285784 171039011 /nfs/dbraw/zinc/03/90/11/171039011.db2.gz FOUBMAFOASEEML-UHFFFAOYSA-N 2 2 171.244 -0.845 50 0 ABAALP [NH3+]CCC(=O)NCCc1c[nH+]c[nH]1 29747055 171048502 /nfs/dbraw/zinc/04/85/02/171048502.db2.gz ANRUJJLGVODXIK-UHFFFAOYSA-N 2 2 182.227 -0.583 50 0 in-vivo ABAALP [NH3+]CCC(=O)NCCc1c[nH]c[nH+]1 29747055 171048506 /nfs/dbraw/zinc/04/85/06/171048506.db2.gz ANRUJJLGVODXIK-UHFFFAOYSA-N 2 2 182.227 -0.583 50 0 in-vivo ABAALP c1c[nH+]c(CN2CC[NH2+]CC2)[nH]1 37482610 171064655 /nfs/dbraw/zinc/06/46/55/171064655.db2.gz GNZCODQFNKYDAL-UHFFFAOYSA-N 2 2 166.228 -0.185 50 0 in-vitro ABAALP COC(=O)[C@@H]1CC[NH2+]C[C@@H]1[NH3+] 39088100 171074013 /nfs/dbraw/zinc/07/40/13/171074013.db2.gz IMUVMMRTNLSDOI-RITPCOANSA-N 2 2 158.201 -0.904 50 0 ABAALP [NH3+]CC1=[NH+]CCCN1 47844240 171093922 /nfs/dbraw/zinc/09/39/22/171093922.db2.gz NKFVINLJQAYNAJ-UHFFFAOYSA-N 2 2 113.164 -0.663 50 0 in-vitro ABAALP C[N@@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1 70937176 171106387 /nfs/dbraw/zinc/10/63/87/171106387.db2.gz GGZFLIJWXWNYSR-SECBINFHSA-N 2 2 197.282 -0.488 50 0 in-vitro ABAALP C[N@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1 70937176 171106389 /nfs/dbraw/zinc/10/63/89/171106389.db2.gz GGZFLIJWXWNYSR-SECBINFHSA-N 2 2 197.282 -0.488 50 0 in-vitro ABAALP [NH3+]C1CC[NH+](C2COC2)CC1 71792976 171108715 /nfs/dbraw/zinc/10/87/15/171108715.db2.gz DTCUELCIENIDBK-UHFFFAOYSA-N 2 2 156.229 -0.192 50 0 in-vitro ABAALP C[NH+]1CC2(CC[NH2+]C2)C1 72267044 171111316 /nfs/dbraw/zinc/11/13/16/171111316.db2.gz GRXBQONYAKEHDY-UHFFFAOYSA-N 2 2 126.203 -0.089 50 0 in-vitro ABAALP CC12C[NH2+]CC(C)(C[NH2+]C1)C2=O 247036 342931998 /nfs/dbraw/zinc/93/19/98/342931998.db2.gz VAXDAORNOMZREO-UHFFFAOYSA-N 2 2 168.240 -0.226 50 0 biogenic,in-vitro ABAALP C1C[NH2+]CCC[NH2+]CCC[NH2+]C1 389490 342936076 /nfs/dbraw/zinc/93/60/76/342936076.db2.gz VQFZKDXSJZVGDA-UHFFFAOYSA-N 3 2 171.288 -0.061 50 0 in-vitro ABAALP C[N@@H+]1CCO[C@@H](C[NH3+])C1 1296006 342944125 /nfs/dbraw/zinc/94/41/25/342944125.db2.gz SOBFKNVNVLNAJQ-LURJTMIESA-N 2 2 130.191 -0.724 50 0 in-vitro ABAALP C[N@H+]1CCO[C@@H](C[NH3+])C1 1296006 342944126 /nfs/dbraw/zinc/94/41/26/342944126.db2.gz SOBFKNVNVLNAJQ-LURJTMIESA-N 2 2 130.191 -0.724 50 0 in-vitro ABAALP C[N@@H+]1CCO[C@H](C[NH3+])C1 1296009 342944163 /nfs/dbraw/zinc/94/41/63/342944163.db2.gz SOBFKNVNVLNAJQ-ZCFIWIBFSA-N 2 2 130.191 -0.724 50 0 in-vitro ABAALP C[N@H+]1CCO[C@H](C[NH3+])C1 1296009 342944164 /nfs/dbraw/zinc/94/41/64/342944164.db2.gz SOBFKNVNVLNAJQ-ZCFIWIBFSA-N 2 2 130.191 -0.724 50 0 in-vitro ABAALP C[NH+](C)C1(C(N)=O)CC[NH2+]CC1 1575460 342948423 /nfs/dbraw/zinc/94/84/23/342948423.db2.gz VHKDFUCTAJWSQN-UHFFFAOYSA-N 2 2 171.244 -0.845 50 0 ABAALP Cn1cc[n+](CC(=[NH2+])NO)c1 1921954 342965569 /nfs/dbraw/zinc/96/55/69/342965569.db2.gz JNNAYFJUQXVWAZ-UHFFFAOYSA-N 2 2 155.181 -0.731 50 0 ABAALP C[NH+]1CCN(C(N)=[NH2+])CC1 2236368 342970770 /nfs/dbraw/zinc/97/07/70/342970770.db2.gz JJAQEBBJCVBCKC-UHFFFAOYSA-N 2 2 142.206 -0.873 50 0 in-vitro ABAALP C[NH+](C)CCC[NH2+]CCC[NH3+] 2572127 342978022 /nfs/dbraw/zinc/97/80/22/342978022.db2.gz OMKZWUPRGQMQJC-UHFFFAOYSA-N 3 2 159.277 -0.124 50 0 ABAALP C[NH+](C)CC[n+]1cccc(C(N)=O)c1 4859670 342996490 /nfs/dbraw/zinc/99/64/90/342996490.db2.gz BKLYFKCWROZHNQ-UHFFFAOYSA-O 2 2 194.258 -0.365 50 0 ABAALP C[NH+](C)C[C@@H]1C[NH2+]CCO1 6490384 343015022 /nfs/dbraw/zinc/01/50/22/343015022.db2.gz KNCQHMMKDOIHRT-ZETCQYMHSA-N 2 2 144.218 -0.464 50 0 in-vitro ABAALP C[NH+](C)C[C@H]1C[NH2+]CCO1 6490385 343015245 /nfs/dbraw/zinc/01/52/45/343015245.db2.gz KNCQHMMKDOIHRT-SSDOTTSWSA-N 2 2 144.218 -0.464 50 0 in-vitro ABAALP C[C@H](C[NH3+])C[NH+]1CCOCC1 11804629 343025197 /nfs/dbraw/zinc/02/51/97/343025197.db2.gz GPXXXZSVLBMZPW-MRVPVSSYSA-N 2 2 158.245 -0.087 50 0 in-vitro ABAALP C[NH2+]CCC[NH+]1CCOCC1 19088552 343049327 /nfs/dbraw/zinc/04/93/27/343049327.db2.gz UKYSWWLKULEJFA-UHFFFAOYSA-N 2 2 158.245 -0.072 50 0 in-vitro ABAALP C[NH+](C)CC[NH3+] 19230124 343052014 /nfs/dbraw/zinc/05/20/14/343052014.db2.gz DILRJUIACXKSQE-UHFFFAOYSA-N 2 2 88.154 -0.493 50 0 in-vitro ABAALP CCCNC(=O)C[NH+]1CCC([NH3+])CC1 19270294 343052528 /nfs/dbraw/zinc/05/25/28/343052528.db2.gz GUOVFGXODMAYKR-UHFFFAOYSA-N 2 2 199.298 -0.064 50 0 in-vitro ABAALP C[NH2+]CC[NH+](C)C 19279645 343052868 /nfs/dbraw/zinc/05/28/68/343052868.db2.gz HVOYZOQVDYHUPF-UHFFFAOYSA-N 2 2 102.181 -0.233 50 0 in-vitro ABAALP CNC(=O)C[NH+]1CCC([NH3+])CC1 19407579 343054498 /nfs/dbraw/zinc/05/44/98/343054498.db2.gz MPPMMKDXSXSUTG-UHFFFAOYSA-N 2 2 171.244 -0.845 50 0 in-vitro ABAALP C[N@@H+]1CC[C@H]([NH3+])C1 19737037 343059801 /nfs/dbraw/zinc/05/98/01/343059801.db2.gz UNHOPMIDKWXFMF-YFKPBYRVSA-N 2 2 100.165 -0.351 50 0 in-vitro ABAALP C[N@H+]1CC[C@H]([NH3+])C1 19737037 343059802 /nfs/dbraw/zinc/05/98/02/343059802.db2.gz UNHOPMIDKWXFMF-YFKPBYRVSA-N 2 2 100.165 -0.351 50 0 in-vitro ABAALP C[N@@H+]1CC[C@@H]([NH3+])C1 19737036 343060021 /nfs/dbraw/zinc/06/00/21/343060021.db2.gz UNHOPMIDKWXFMF-RXMQYKEDSA-N 2 2 100.165 -0.351 50 0 in-vitro ABAALP C[N@H+]1CC[C@@H]([NH3+])C1 19737036 343060022 /nfs/dbraw/zinc/06/00/22/343060022.db2.gz UNHOPMIDKWXFMF-RXMQYKEDSA-N 2 2 100.165 -0.351 50 0 in-vitro ABAALP Cc1nn(C)cc1C[NH2+]CC[NH3+] 19957624 343065063 /nfs/dbraw/zinc/06/50/63/343065063.db2.gz OEKQEVZLTRNFBK-UHFFFAOYSA-N 2 2 168.244 -0.223 50 0 ABAALP C[C@H]([NH3+])CC[NH+]1CCN(C)CC1 20429199 343073182 /nfs/dbraw/zinc/07/31/82/343073182.db2.gz VOOWJBMUJNNMMV-VIFPVBQESA-N 2 2 171.288 -0.029 50 0 in-vitro ABAALP CN(C)C(=O)C[NH+]1CCC([NH3+])CC1 21966987 343076383 /nfs/dbraw/zinc/07/63/83/343076383.db2.gz RHPNKVFDLURNGI-UHFFFAOYSA-N 2 2 185.271 -0.502 50 0 in-vitro ABAALP CC(C)NC(=O)C[NH+]1CCC([NH3+])CC1 22149743 343079737 /nfs/dbraw/zinc/07/97/37/343079737.db2.gz PESYFYBICDURCT-UHFFFAOYSA-N 2 2 199.298 -0.066 50 0 in-vitro ABAALP C[N@H+](CCO)[C@@H]1CC[NH2+]C1 31996658 343095283 /nfs/dbraw/zinc/09/52/83/343095283.db2.gz NVGQSNNWKLLATJ-SSDOTTSWSA-N 2 2 144.218 -0.728 50 0 ABAALP C[N@@H+](CCO)[C@@H]1CC[NH2+]C1 31996658 343095284 /nfs/dbraw/zinc/09/52/84/343095284.db2.gz NVGQSNNWKLLATJ-SSDOTTSWSA-N 2 2 144.218 -0.728 50 0 ABAALP C[N@H+](CCO)[C@H]1CC[NH2+]C1 31996663 343095306 /nfs/dbraw/zinc/09/53/06/343095306.db2.gz NVGQSNNWKLLATJ-ZETCQYMHSA-N 2 2 144.218 -0.728 50 0 in-vitro ABAALP C[N@@H+](CCO)[C@H]1CC[NH2+]C1 31996663 343095307 /nfs/dbraw/zinc/09/53/07/343095307.db2.gz NVGQSNNWKLLATJ-ZETCQYMHSA-N 2 2 144.218 -0.728 50 0 in-vitro ABAALP CC(C)[N@@H+]1C[C@H]([NH3+])[C@@H](O)C1 33414662 343104802 /nfs/dbraw/zinc/10/48/02/343104802.db2.gz QUGVYQWQGIUEHV-BQBZGAKWSA-N 2 2 144.218 -0.601 50 0 ABAALP CC(C)[N@H+]1C[C@H]([NH3+])[C@@H](O)C1 33414662 343104805 /nfs/dbraw/zinc/10/48/05/343104805.db2.gz QUGVYQWQGIUEHV-BQBZGAKWSA-N 2 2 144.218 -0.601 50 0 ABAALP CC1([NH3+])C[NH2+]C1 34384380 343117723 /nfs/dbraw/zinc/11/77/23/343117723.db2.gz PYBBRDLRXFWWFU-UHFFFAOYSA-N 2 2 86.138 -0.693 50 0 in-vitro ABAALP C[NH2+]CC[N@H+](C)CCO 34407902 343118240 /nfs/dbraw/zinc/11/82/40/343118240.db2.gz AFYRRIVBYFQVJL-UHFFFAOYSA-N 2 2 132.207 -0.870 50 0 ABAALP C[NH2+]CC[N@@H+](C)CCO 34407902 343118242 /nfs/dbraw/zinc/11/82/42/343118242.db2.gz AFYRRIVBYFQVJL-UHFFFAOYSA-N 2 2 132.207 -0.870 50 0 ABAALP C[C@H]1C[N@H+](C[C@H](O)C[NH3+])CCO1 36875252 343152170 /nfs/dbraw/zinc/15/21/70/343152170.db2.gz CLKHDYYXEMBJCU-JGVFFNPUSA-N 2 2 174.244 -0.973 50 0 ABAALP C[C@H]1C[N@@H+](C[C@H](O)C[NH3+])CCO1 36875252 343152172 /nfs/dbraw/zinc/15/21/72/343152172.db2.gz CLKHDYYXEMBJCU-JGVFFNPUSA-N 2 2 174.244 -0.973 50 0 ABAALP CCC1([NH3+])C[NH2+]C1 39117983 343201852 /nfs/dbraw/zinc/20/18/52/343201852.db2.gz RVNJQVUOPVMKCW-UHFFFAOYSA-N 2 2 100.165 -0.303 50 0 ABAALP CNC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1 39133054 343203214 /nfs/dbraw/zinc/20/32/14/343203214.db2.gz BKNRTJJZMZGFEH-ZCFIWIBFSA-N 2 2 168.200 -0.975 50 0 in-vitro ABAALP CNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 39133055 343203463 /nfs/dbraw/zinc/20/34/63/343203463.db2.gz BKNRTJJZMZGFEH-LURJTMIESA-N 2 2 168.200 -0.975 50 0 in-vitro ABAALP CN1CC[NH2+]CC[N@H+](C)CC1 39351727 343211340 /nfs/dbraw/zinc/21/13/40/343211340.db2.gz WUCCSASUKQHPAS-UHFFFAOYSA-N 2 2 157.261 -0.547 50 0 ABAALP C[NH2+]CC[NH2+]C1CC1 39712241 343213948 /nfs/dbraw/zinc/21/39/48/343213948.db2.gz XJRPIZCHFSKXPJ-UHFFFAOYSA-N 2 2 114.192 -0.042 50 0 ABAALP C[N@H+](CCO)[C@@H]1CCC[NH2+]C1 42783268 343249191 /nfs/dbraw/zinc/24/91/91/343249191.db2.gz MIXJRLLNAMRWSN-MRVPVSSYSA-N 2 2 158.245 -0.338 50 0 ABAALP C[N@@H+](CCO)[C@@H]1CCC[NH2+]C1 42783268 343249192 /nfs/dbraw/zinc/24/91/92/343249192.db2.gz MIXJRLLNAMRWSN-MRVPVSSYSA-N 2 2 158.245 -0.338 50 0 ABAALP C[N@H+](CCO)[C@H]1CCC[NH2+]C1 42783269 343249285 /nfs/dbraw/zinc/24/92/85/343249285.db2.gz MIXJRLLNAMRWSN-QMMMGPOBSA-N 2 2 158.245 -0.338 50 0 ABAALP C[N@@H+](CCO)[C@H]1CCC[NH2+]C1 42783269 343249287 /nfs/dbraw/zinc/24/92/87/343249287.db2.gz MIXJRLLNAMRWSN-QMMMGPOBSA-N 2 2 158.245 -0.338 50 0 ABAALP C[N@H+](CCO)C[C@H]1CCC[NH2+]1 42783457 343249517 /nfs/dbraw/zinc/24/95/17/343249517.db2.gz SEGHXZJOJVZNAY-MRVPVSSYSA-N 2 2 158.245 -0.338 50 0 in-vitro ABAALP C[N@@H+](CCO)C[C@H]1CCC[NH2+]1 42783457 343249519 /nfs/dbraw/zinc/24/95/19/343249519.db2.gz SEGHXZJOJVZNAY-MRVPVSSYSA-N 2 2 158.245 -0.338 50 0 in-vitro ABAALP CN(C)C1=[NH+]C2(CC[NH2+]CC2)C(=O)N1 49584885 343275986 /nfs/dbraw/zinc/27/59/86/343275986.db2.gz UDKDUQIRQMLNLV-UHFFFAOYSA-N 2 2 196.254 -0.844 50 0 in-vitro ABAALP C[N@@H+]1C[C@H]([NH3+])C[C@H]1CO 54956939 343332405 /nfs/dbraw/zinc/33/24/05/343332405.db2.gz FHDKMBDQMNUHAC-RITPCOANSA-N 2 2 130.191 -0.990 50 0 in-vitro ABAALP C[N@H+]1C[C@H]([NH3+])C[C@H]1CO 54956939 343332406 /nfs/dbraw/zinc/33/24/06/343332406.db2.gz FHDKMBDQMNUHAC-RITPCOANSA-N 2 2 130.191 -0.990 50 0 in-vitro ABAALP C[N@@H+]1CCCNC(=O)C12CC[NH2+]CC2 59270558 343343628 /nfs/dbraw/zinc/34/36/28/343343628.db2.gz GZQPNYYGULUSCJ-UHFFFAOYSA-N 2 2 197.282 -0.440 50 0 ABAALP C[N@H+]1CCCNC(=O)C12CC[NH2+]CC2 59270558 343343630 /nfs/dbraw/zinc/34/36/30/343343630.db2.gz GZQPNYYGULUSCJ-UHFFFAOYSA-N 2 2 197.282 -0.440 50 0 ABAALP C[NH2+]CC1C[NH+](C)C1 59821916 343347815 /nfs/dbraw/zinc/34/78/15/343347815.db2.gz LPXOXONOLFNMPX-UHFFFAOYSA-N 2 2 114.192 -0.233 50 0 ABAALP CN1CC[C@@H]([NH+]2CCC([NH3+])CC2)C1=O 70582610 343495258 /nfs/dbraw/zinc/49/52/58/343495258.db2.gz AWAWAZLBEDYNKA-SECBINFHSA-N 2 2 197.282 -0.360 50 0 ABAALP C[N@@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1 70937174 343542409 /nfs/dbraw/zinc/54/24/09/343542409.db2.gz GGZFLIJWXWNYSR-VIFPVBQESA-N 2 2 197.282 -0.488 50 0 in-vitro ABAALP C[N@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1 70937174 343542412 /nfs/dbraw/zinc/54/24/12/343542412.db2.gz GGZFLIJWXWNYSR-VIFPVBQESA-N 2 2 197.282 -0.488 50 0 in-vitro ABAALP C[C@](O)(C[NH3+])C[NH+]1CCOCC1 71372451 343552377 /nfs/dbraw/zinc/55/23/77/343552377.db2.gz ROTRGLQATVPTTG-QMMMGPOBSA-N 2 2 174.244 -0.972 50 0 in-vitro ABAALP CNC(=O)C[C@H]1CC[C@@H](C[NH+](C)C)[NH2+]1 77010514 343580244 /nfs/dbraw/zinc/58/02/44/343580244.db2.gz BYWDSANDURKXTD-BDAKNGLRSA-N 2 2 199.298 -0.195 50 0 ABAALP C[C@H]([NH3+])[C@H]1C[N@H+](C)CCO1 82163945 343595845 /nfs/dbraw/zinc/59/58/45/343595845.db2.gz JANJYTWFQWHFER-NKWVEPMBSA-N 2 2 144.218 -0.336 50 0 in-vitro ABAALP C[C@H]([NH3+])[C@H]1C[N@@H+](C)CCO1 82163945 343595846 /nfs/dbraw/zinc/59/58/46/343595846.db2.gz JANJYTWFQWHFER-NKWVEPMBSA-N 2 2 144.218 -0.336 50 0 in-vitro ABAALP C[C@H]([NH3+])[C@@H]1C[N@H+](C)CCO1 82163942 343596094 /nfs/dbraw/zinc/59/60/94/343596094.db2.gz JANJYTWFQWHFER-BQBZGAKWSA-N 2 2 144.218 -0.336 50 0 in-vitro ABAALP C[C@H]([NH3+])[C@@H]1C[N@@H+](C)CCO1 82163942 343596096 /nfs/dbraw/zinc/59/60/96/343596096.db2.gz JANJYTWFQWHFER-BQBZGAKWSA-N 2 2 144.218 -0.336 50 0 in-vitro ABAALP C[N@@H+]1CCO[C@@]2(CC[NH2+]C2)C1 82406238 343601637 /nfs/dbraw/zinc/60/16/37/343601637.db2.gz WBBPYKLNPOWPBD-MRVPVSSYSA-N 2 2 156.229 -0.320 50 0 in-vitro ABAALP C[N@H+]1CCO[C@@]2(CC[NH2+]C2)C1 82406238 343601639 /nfs/dbraw/zinc/60/16/39/343601639.db2.gz WBBPYKLNPOWPBD-MRVPVSSYSA-N 2 2 156.229 -0.320 50 0 in-vitro ABAALP C[N@@H+]1CC[C@@]2(C[NH2+]CCO2)C1 82406240 343601712 /nfs/dbraw/zinc/60/17/12/343601712.db2.gz IRLNDDLUYKWEHC-MRVPVSSYSA-N 2 2 156.229 -0.320 50 0 ABAALP C[N@H+]1CC[C@@]2(C[NH2+]CCO2)C1 82406240 343601714 /nfs/dbraw/zinc/60/17/14/343601714.db2.gz IRLNDDLUYKWEHC-MRVPVSSYSA-N 2 2 156.229 -0.320 50 0 ABAALP C[N@@H+]1CCO[C@]2(CC[NH2+]C2)C1 82406237 343601768 /nfs/dbraw/zinc/60/17/68/343601768.db2.gz WBBPYKLNPOWPBD-QMMMGPOBSA-N 2 2 156.229 -0.320 50 0 in-vitro ABAALP C[N@H+]1CCO[C@]2(CC[NH2+]C2)C1 82406237 343601771 /nfs/dbraw/zinc/60/17/71/343601771.db2.gz WBBPYKLNPOWPBD-QMMMGPOBSA-N 2 2 156.229 -0.320 50 0 in-vitro ABAALP C[N@@H+]1CC[C@]2(C[NH2+]CCO2)C1 82406239 343601997 /nfs/dbraw/zinc/60/19/97/343601997.db2.gz IRLNDDLUYKWEHC-QMMMGPOBSA-N 2 2 156.229 -0.320 50 0 ABAALP C[N@H+]1CC[C@]2(C[NH2+]CCO2)C1 82406239 343602000 /nfs/dbraw/zinc/60/20/00/343602000.db2.gz IRLNDDLUYKWEHC-QMMMGPOBSA-N 2 2 156.229 -0.320 50 0 ABAALP CN1CC[NH+]=C1C[NH3+] 82411787 343603110 /nfs/dbraw/zinc/60/31/10/343603110.db2.gz OPNWKBXQNZRYFX-UHFFFAOYSA-N 2 2 113.164 -0.711 50 0 ABAALP C[N@@H+]1CC[C@@H](O)[C@H]([NH3+])C1 82411075 343603278 /nfs/dbraw/zinc/60/32/78/343603278.db2.gz OBUKKWCLILVOSP-PHDIDXHHSA-N 2 2 130.191 -0.990 50 0 ABAALP C[N@H+]1CC[C@@H](O)[C@H]([NH3+])C1 82411075 343603279 /nfs/dbraw/zinc/60/32/79/343603279.db2.gz OBUKKWCLILVOSP-PHDIDXHHSA-N 2 2 130.191 -0.990 50 0 ABAALP C[N@@H+]1CCO[C@H](C(N)=[NH2+])C1 83267850 343617829 /nfs/dbraw/zinc/61/78/29/343617829.db2.gz ADYHKWHEJHSAGO-YFKPBYRVSA-N 2 2 143.190 -0.747 50 0 in-vitro ABAALP C[N@H+]1CCO[C@H](C(N)=[NH2+])C1 83267850 343617831 /nfs/dbraw/zinc/61/78/31/343617831.db2.gz ADYHKWHEJHSAGO-YFKPBYRVSA-N 2 2 143.190 -0.747 50 0 in-vitro ABAALP Cn1c[nH+]cc1CC(N)=[NH2+] 84288853 343633627 /nfs/dbraw/zinc/63/36/27/343633627.db2.gz YQTPQZQSROVSFM-UHFFFAOYSA-N 2 2 138.174 -0.101 50 0 ABAALP C[NH+](C)CC(C[NH3+])C[NH3+] 85210430 343641381 /nfs/dbraw/zinc/64/13/81/343641381.db2.gz QPVCGFVQGXGXGU-UHFFFAOYSA-N 3 2 131.223 -0.918 50 0 ABAALP CNC(=O)[C@@H](C)C[N@H+](C)CC[NH3+] 98096503 343705377 /nfs/dbraw/zinc/70/53/77/343705377.db2.gz ICHUYEMYHBQHAR-ZETCQYMHSA-N 2 2 173.260 -0.741 50 0 ABAALP CNC(=O)[C@@H](C)C[N@@H+](C)CC[NH3+] 98096503 343705378 /nfs/dbraw/zinc/70/53/78/343705378.db2.gz ICHUYEMYHBQHAR-ZETCQYMHSA-N 2 2 173.260 -0.741 50 0 ABAALP C[C@H](O)CC[N@H+](C)CC[NH3+] 98210003 343707237 /nfs/dbraw/zinc/70/72/37/343707237.db2.gz MCQVCFQQAXXQQB-ZETCQYMHSA-N 2 2 146.234 -0.352 50 0 in-vitro ABAALP C[C@H](O)CC[N@@H+](C)CC[NH3+] 98210003 343707238 /nfs/dbraw/zinc/70/72/38/343707238.db2.gz MCQVCFQQAXXQQB-ZETCQYMHSA-N 2 2 146.234 -0.352 50 0 in-vitro ABAALP CC1(O)C[NH+](C2CC[NH2+]CC2)C1 95704847 343685439 /nfs/dbraw/zinc/68/54/39/343685439.db2.gz RPXXCJBVVLFCJS-UHFFFAOYSA-N 2 2 170.256 -0.195 50 0 ABAALP C[N@@H+]1CC[C@H]1C[NH3+] 95743184 343687021 /nfs/dbraw/zinc/68/70/21/343687021.db2.gz QVSTZIIJZBVKNK-YFKPBYRVSA-N 2 2 100.165 -0.351 50 0 ABAALP C[N@H+]1CC[C@H]1C[NH3+] 95743184 343687022 /nfs/dbraw/zinc/68/70/22/343687022.db2.gz QVSTZIIJZBVKNK-YFKPBYRVSA-N 2 2 100.165 -0.351 50 0 ABAALP C[N@@H+]1CC[C@@H]1C[NH3+] 95743003 343687068 /nfs/dbraw/zinc/68/70/68/343687068.db2.gz QVSTZIIJZBVKNK-RXMQYKEDSA-N 2 2 100.165 -0.351 50 0 ABAALP C[N@H+]1CC[C@@H]1C[NH3+] 95743003 343687069 /nfs/dbraw/zinc/68/70/69/343687069.db2.gz QVSTZIIJZBVKNK-RXMQYKEDSA-N 2 2 100.165 -0.351 50 0 ABAALP CNC(=O)[C@H](C)C[N@H+](C)CC[NH3+] 98096504 343705684 /nfs/dbraw/zinc/70/56/84/343705684.db2.gz ICHUYEMYHBQHAR-SSDOTTSWSA-N 2 2 173.260 -0.741 50 0 ABAALP CNC(=O)[C@H](C)C[N@@H+](C)CC[NH3+] 98096504 343705687 /nfs/dbraw/zinc/70/56/87/343705687.db2.gz ICHUYEMYHBQHAR-SSDOTTSWSA-N 2 2 173.260 -0.741 50 0 ABAALP CN1CCC[NH+]=C1C[NH3+] 100123975 343711602 /nfs/dbraw/zinc/71/16/02/343711602.db2.gz UQSXNZWZFKLDBB-UHFFFAOYSA-N 2 2 127.191 -0.321 50 0 ABAALP C[N@@H+]1CCO[C@@H](C(N)=[NH2+])C1 102136585 343725571 /nfs/dbraw/zinc/72/55/71/343725571.db2.gz ADYHKWHEJHSAGO-RXMQYKEDSA-N 2 2 143.190 -0.747 50 0 in-vitro ABAALP C[N@H+]1CCO[C@@H](C(N)=[NH2+])C1 102136585 343725572 /nfs/dbraw/zinc/72/55/72/343725572.db2.gz ADYHKWHEJHSAGO-RXMQYKEDSA-N 2 2 143.190 -0.747 50 0 in-vitro ABAALP C[N@H+]1[C@@H]2COC[C@H]1C[C@@H]([NH3+])C2 115007992 343765641 /nfs/dbraw/zinc/76/56/41/343765641.db2.gz CILASSWFNKAKIM-WHUPJOBBSA-N 2 2 156.229 -0.193 50 0 in-vitro ABAALP C[N@@H+]1[C@@H]2COC[C@H]1C[C@@H]([NH3+])C2 115007992 343765644 /nfs/dbraw/zinc/76/56/44/343765644.db2.gz CILASSWFNKAKIM-WHUPJOBBSA-N 2 2 156.229 -0.193 50 0 in-vitro ABAALP O[C@@H]1CC[N@H+](C[C@H]2CCC[NH2+]2)C1 140747007 344001518 /nfs/dbraw/zinc/00/15/18/344001518.db2.gz OXXMILUKNOVZFO-RKDXNWHRSA-N 2 2 170.256 -0.195 50 0 in-vitro ABAALP O[C@@H]1CC[N@@H+](C[C@H]2CCC[NH2+]2)C1 140747007 344001520 /nfs/dbraw/zinc/00/15/20/344001520.db2.gz OXXMILUKNOVZFO-RKDXNWHRSA-N 2 2 170.256 -0.195 50 0 in-vitro ABAALP C[N@H+]1[C@@H]2COC[C@H]1C[C@H]([NH3+])C2 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