smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[NH+]1CCN(C#N)CC1 757120657 582457306 /nfs/dbraw/zinc/45/73/06/582457306.db2.gz DTGXTLWPTMVHPX-UHFFFAOYSA-N 1 2 169.228 -0.269 50 0 ABAALO C[N@@H+]1C[C@@H]2NCCO[C@H]2C1 200486546 582693690 /nfs/dbraw/zinc/69/36/90/582693690.db2.gz HBQXTZXLQBSTCJ-BQBZGAKWSA-N 1 2 142.202 -0.711 50 0 ABAALO C[N@H+]1C[C@@H]2NCCO[C@H]2C1 200486546 582693694 /nfs/dbraw/zinc/69/36/94/582693694.db2.gz HBQXTZXLQBSTCJ-BQBZGAKWSA-N 1 2 142.202 -0.711 50 0 ABAALO c1cnn(CC[NH+]2CCOCC2)n1 827603704 583513839 /nfs/dbraw/zinc/51/38/39/583513839.db2.gz MPQOSSILIYVEIA-UHFFFAOYSA-N 1 2 182.227 -0.390 50 0 ABAALO Nc1cc(N)[nH+]c(N2CCOCC2)n1 8733482 132182511 /nfs/dbraw/zinc/18/25/11/132182511.db2.gz LFNINLGZOWXWNB-UHFFFAOYSA-N 1 2 195.226 -0.522 50 0 in-vitro ABAALO Nc1ccc(N2CCNC(=O)C2)[nH+]c1 20285750 132185747 /nfs/dbraw/zinc/18/57/47/132185747.db2.gz IQOVLEIODCQKEV-UHFFFAOYSA-N 1 2 192.222 -0.400 50 0 in-vitro ABAALO O=C1C[NH2+]CCN1c1ncccn1 39114137 132189306 /nfs/dbraw/zinc/18/93/06/132189306.db2.gz XCXAMWMCBMTBOL-UHFFFAOYSA-N 1 2 178.195 -0.587 50 0 ABAALO Nc1cc(N2CCOCC2)[nH+]cn1 39641292 132190327 /nfs/dbraw/zinc/19/03/27/132190327.db2.gz XQOJWZMBGGYWCA-UHFFFAOYSA-N 1 2 180.211 -0.105 50 0 in-vitro ABAALO Cc1nc(N)nc(N)[nH+]1 1555389 342946990 /nfs/dbraw/zinc/94/69/90/342946990.db2.gz NJYZCEFQAIUHSD-UHFFFAOYSA-N 1 2 125.135 -0.656 50 0 in-vitro ABAALO Cc1nnc(NCC[NH+](C)C)[nH]c1=O 5687110 343006753 /nfs/dbraw/zinc/00/67/53/343006753.db2.gz HETMATWGFLRXKJ-UHFFFAOYSA-N 1 2 197.242 -0.553 50 0 ABAALO C[NH+](C)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 5887755 343009181 /nfs/dbraw/zinc/00/91/81/343009181.db2.gz IMOBSLOLPCWZKQ-ZETCQYMHSA-N 1 2 183.211 -0.033 50 0 in-vitro ABAALO C[NH+](C)[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 5887755 343009180 /nfs/dbraw/zinc/00/91/80/343009180.db2.gz IMOBSLOLPCWZKQ-ZETCQYMHSA-N 1 2 183.211 -0.033 50 0 in-vitro ABAALO CNC(=O)NCC[NH+]1CCOCC1 20064185 343066668 /nfs/dbraw/zinc/06/66/68/343066668.db2.gz OLDCAYARIJWWEC-UHFFFAOYSA-N 1 2 187.243 -0.752 50 0 ABAALO CN(C)C(=O)CNCC[NH+](C)C 20056949 343066693 /nfs/dbraw/zinc/06/66/93/343066693.db2.gz PMRNUQQZPBCVLV-UHFFFAOYSA-N 1 2 173.260 -0.774 50 0 ABAALO C[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 23379508 343083408 /nfs/dbraw/zinc/08/34/08/343083408.db2.gz ZSHARPJAQXGCMB-VIFPVBQESA-N 1 2 198.266 -0.061 50 0 in-vitro ABAALO C[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 23379509 343083973 /nfs/dbraw/zinc/08/39/73/343083973.db2.gz ZSHARPJAQXGCMB-SECBINFHSA-N 1 2 198.266 -0.061 50 0 in-vitro ABAALO CNC(=O)C[NH+]1CCOCC1 41363560 343233745 /nfs/dbraw/zinc/23/37/45/343233745.db2.gz UBGWYKSEGWKKFU-UHFFFAOYSA-N 1 2 158.201 -0.935 50 0 ABAALO CC[C@H]1C[N@H+](CC(N)=O)CCO1 55481811 343336070 /nfs/dbraw/zinc/33/60/70/343336070.db2.gz GMIXQSYWMPDTOT-ZETCQYMHSA-N 1 2 172.228 -0.418 50 0 ABAALO CC[C@H]1C[N@@H+](CC(N)=O)CCO1 55481811 343336071 /nfs/dbraw/zinc/33/60/71/343336071.db2.gz GMIXQSYWMPDTOT-ZETCQYMHSA-N 1 2 172.228 -0.418 50 0 ABAALO CNC(=O)c1c(C)nc2n1CC[NH2+]C2 72233283 343567322 /nfs/dbraw/zinc/56/73/22/343567322.db2.gz DNDHQTOKUYUZAC-UHFFFAOYSA-N 1 2 194.238 -0.346 50 0 ABAALO Cc1nc(N)cc(CO)[nH+]1 95698492 343685454 /nfs/dbraw/zinc/68/54/54/343685454.db2.gz XZWHLZNMTVWOPI-UHFFFAOYSA-N 1 2 139.158 -0.140 50 0 ABAALO C1C2CN3CN1C[NH+](C2)C3 19321455 166083938 /nfs/dbraw/zinc/08/39/38/166083938.db2.gz XZDLLQQBTVSJJR-UHFFFAOYSA-N 1 2 139.202 -0.578 50 0 ABAALO C1COC2(C[NH2+]C2)O1 138373124 166100022 /nfs/dbraw/zinc/10/00/22/166100022.db2.gz FZBVNPRKYAHVCA-UHFFFAOYSA-N 1 2 115.132 -0.667 50 0 ABAALO C1COCC2(COC2)[NH2+]1 82411173 166101192 /nfs/dbraw/zinc/10/11/92/166101192.db2.gz JVRAGOCQIKGTJF-UHFFFAOYSA-N 1 2 129.159 -0.625 50 0 in-vitro ABAALO C1OCC1[NH2+]C1COC1 87195231 166109778 /nfs/dbraw/zinc/10/97/78/166109778.db2.gz FVMLCWCGBGGOLK-UHFFFAOYSA-N 1 2 129.159 -0.626 50 0 in-vitro ABAALO CC(=O)CN1CC[NH+](C)CC1 23094201 166244255 /nfs/dbraw/zinc/24/42/55/166244255.db2.gz RJFFVAGYPXHKIN-UHFFFAOYSA-N 1 2 156.229 -0.177 50 0 in-vitro ABAALO CC(=O)C[NH+]1CCN(C)CC1 23094201 166244256 /nfs/dbraw/zinc/24/42/56/166244256.db2.gz RJFFVAGYPXHKIN-UHFFFAOYSA-N 1 2 156.229 -0.177 50 0 in-vitro ABAALO CC(=O)NCC[NH+]1CCOCC1 23379503 166271798 /nfs/dbraw/zinc/27/17/98/166271798.db2.gz XQAHCYRJQAZPQH-UHFFFAOYSA-N 1 2 172.228 -0.545 50 0 ABAALO CC(=O)Nc1nnc(C[NH3+])s1 58231096 166286639 /nfs/dbraw/zinc/28/66/39/166286639.db2.gz ZZLSFYUAQMMRDD-UHFFFAOYSA-N 1 2 172.213 -0.045 50 0 ABAALO CC(C)(C)OC(=O)C[NH2+]CCO 34622042 166368828 /nfs/dbraw/zinc/36/88/28/166368828.db2.gz JXBSKIRFSUEEEK-UHFFFAOYSA-N 1 2 175.228 -0.090 50 0 in-vitro ABAALO CC(C)(C)OC(=O)[C@@H]([NH3+])CC(N)=O 54967509 166370942 /nfs/dbraw/zinc/37/09/42/166370942.db2.gz VLLGKVRQXXHELH-YFKPBYRVSA-N 1 2 188.227 -0.469 50 0 ABAALO CC(C)N1C(=O)C[C@H]([NH3+])C1=O 31992620 166516384 /nfs/dbraw/zinc/51/63/84/166516384.db2.gz PRSUKZUOODOWMP-YFKPBYRVSA-N 1 2 156.185 -0.519 50 0 in-vitro ABAALO CC(C)N1C(=O)C[C@@H]([NH3+])C1=O 100497384 166517303 /nfs/dbraw/zinc/51/73/03/166517303.db2.gz PRSUKZUOODOWMP-RXMQYKEDSA-N 1 2 156.185 -0.519 50 0 in-vitro ABAALO CCN(C)[NH3+] 39279200 167145155 /nfs/dbraw/zinc/14/51/55/167145155.db2.gz ZFSFKYIBIOKXKI-UHFFFAOYSA-N 1 2 74.127 -0.188 50 0 in-vitro ABAALO CCN1CCN2CCC[NH2+][C@@H]2C1=O 32627321 167211637 /nfs/dbraw/zinc/21/16/37/167211637.db2.gz DUMYFPXOJKUEOS-QMMMGPOBSA-N 1 2 183.255 -0.530 50 0 ABAALO CC[NH+]1CCN(S(C)(=O)=O)CC1 23379145 167211802 /nfs/dbraw/zinc/21/18/02/167211802.db2.gz ACGSACSDQNLVRP-UHFFFAOYSA-N 1 2 192.284 -0.417 50 0 ABAALO CCN1CCN2CCC[NH2+][C@H]2C1=O 32627323 167214783 /nfs/dbraw/zinc/21/47/83/167214783.db2.gz DUMYFPXOJKUEOS-MRVPVSSYSA-N 1 2 183.255 -0.530 50 0 ABAALO CC[NH2+]CC(=O)OC 19885654 167258516 /nfs/dbraw/zinc/25/85/16/167258516.db2.gz NYEHYTMDKFXJEE-UHFFFAOYSA-N 1 2 117.148 -0.231 50 0 in-vitro ABAALO CCOC(=O)C[NH2+]C 391928 167334369 /nfs/dbraw/zinc/33/43/69/167334369.db2.gz BTKSUULMJNNXHG-UHFFFAOYSA-N 1 2 117.148 -0.231 50 0 biogenic,in-vitro ABAALO CCOC(=O)C[NH2+]CCOC 90225820 167335980 /nfs/dbraw/zinc/33/59/80/167335980.db2.gz CAFRQFYFJDTUNI-UHFFFAOYSA-N 1 2 161.201 -0.215 50 0 ABAALO CCOC(=O)C[C@H]([NH3+])C(=O)OCC 31477186 167336485 /nfs/dbraw/zinc/33/64/85/167336485.db2.gz HMNXRLQSCJJMBT-LURJTMIESA-N 1 2 189.211 -0.170 50 0 in-vitro ABAALO CCOC(=O)C[C@H]1[NH2+]CCNC1=O 34781188 167337408 /nfs/dbraw/zinc/33/74/08/167337408.db2.gz HNYRNJAZRKCHSC-ZCFIWIBFSA-N 1 2 186.211 -0.972 50 0 in-vitro ABAALO CCOC(=O)C[C@@H]1[NH2+]CCNC1=O 34781189 167338006 /nfs/dbraw/zinc/33/80/06/167338006.db2.gz HNYRNJAZRKCHSC-LURJTMIESA-N 1 2 186.211 -0.972 50 0 in-vitro ABAALO CCOC(=O)[C@@H]1[NH2+]CC[C@H]1O 14507869 167353929 /nfs/dbraw/zinc/35/39/29/167353929.db2.gz FHUKGWIMPWBXLF-PHDIDXHHSA-N 1 2 159.185 -0.728 50 0 ABAALO CCOC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 1583322 167354007 /nfs/dbraw/zinc/35/40/07/167354007.db2.gz JMHQESARJMGVCZ-RITPCOANSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO CCOC(=O)[C@@H]1C[C@H](O)C[NH2+]1 1583324 167354945 /nfs/dbraw/zinc/35/49/45/167354945.db2.gz JMHQESARJMGVCZ-WDSKDSINSA-N 1 2 159.185 -0.728 50 0 ABAALO CCOC(=O)[C@@H]1[NH2+]CC[C@@H]1O 14507863 167355138 /nfs/dbraw/zinc/35/51/38/167355138.db2.gz FHUKGWIMPWBXLF-NTSWFWBYSA-N 1 2 159.185 -0.728 50 0 ABAALO CCOC(=O)[C@H]1C[C@@H](O)C[NH2+]1 1583321 167364411 /nfs/dbraw/zinc/36/44/11/167364411.db2.gz JMHQESARJMGVCZ-PHDIDXHHSA-N 1 2 159.185 -0.728 50 0 ABAALO CCOC(=O)[C@H]1C[C@H](O)C[NH2+]1 1583323 167364899 /nfs/dbraw/zinc/36/48/99/167364899.db2.gz JMHQESARJMGVCZ-NTSWFWBYSA-N 1 2 159.185 -0.728 50 0 ABAALO CCOC(=O)c1n[nH]c(C[NH3+])n1 34415420 167376289 /nfs/dbraw/zinc/37/62/89/167376289.db2.gz ZUGWQLAGBVBTIH-UHFFFAOYSA-N 1 2 170.172 -0.560 50 0 in-vitro ABAALO CCOC(=O)c1nnc2n1CC[NH2+]C2 30677645 167377388 /nfs/dbraw/zinc/37/73/88/167377388.db2.gz LTINTLJABVYOMC-UHFFFAOYSA-N 1 2 196.210 -0.442 50 0 in-vitro ABAALO CCOC[C@H]([NH3+])C(=O)OCC 20217002 167396429 /nfs/dbraw/zinc/39/64/29/167396429.db2.gz GTRWSXKMZCUUBI-LURJTMIESA-N 1 2 161.201 -0.087 50 0 ABAALO CCOC[C@H]([NH2+]C)C(=O)OC 45507624 167396585 /nfs/dbraw/zinc/39/65/85/167396585.db2.gz OCAJGQKUZCEOIS-LURJTMIESA-N 1 2 161.201 -0.216 50 0 biogenic ABAALO CCOC[C@@H]([NH3+])C(=O)OCC 20217001 167396909 /nfs/dbraw/zinc/39/69/09/167396909.db2.gz GTRWSXKMZCUUBI-ZCFIWIBFSA-N 1 2 161.201 -0.087 50 0 ABAALO CCOC[C@@H]([NH2+]C)C(=O)OC 45507627 167397818 /nfs/dbraw/zinc/39/78/18/167397818.db2.gz OCAJGQKUZCEOIS-ZCFIWIBFSA-N 1 2 161.201 -0.216 50 0 biogenic ABAALO CCOCc1nnc2n1CC[NH2+]C2 53709772 167398529 /nfs/dbraw/zinc/39/85/29/167398529.db2.gz FLTWUMWEKOSKLJ-UHFFFAOYSA-N 1 2 182.227 -0.082 50 0 ABAALO CN(CCO)C(=O)[C@@H]1CCC[NH2+]1 37499758 167879608 /nfs/dbraw/zinc/87/96/08/167879608.db2.gz SNTNGCGYTWGYPF-ZETCQYMHSA-N 1 2 172.228 -0.811 50 0 ABAALO CN(CCO)C(=O)C1CC[NH2+]CC1 37809196 167881046 /nfs/dbraw/zinc/88/10/46/167881046.db2.gz OYQCAKVBGOQZFE-UHFFFAOYSA-N 1 2 186.255 -0.563 50 0 ABAALO C[NH2+]Cc1c[nH]nn1 41050759 168015961 /nfs/dbraw/zinc/01/59/61/168015961.db2.gz KTLBZDSZDMPXAO-UHFFFAOYSA-N 1 2 112.136 -0.476 50 0 ABAALO C[NH2+]Cc1cn[nH]n1 41050759 168015962 /nfs/dbraw/zinc/01/59/62/168015962.db2.gz KTLBZDSZDMPXAO-UHFFFAOYSA-N 1 2 112.136 -0.476 50 0 ABAALO C[NH2+]Cc1ncon1 26461233 168022933 /nfs/dbraw/zinc/02/29/33/168022933.db2.gz XJUQLFVCCWNFJJ-UHFFFAOYSA-N 1 2 113.120 -0.211 50 0 in-vitro ABAALO C[NH2+]Cc1n[nH]c(=O)[nH]1 19737042 168023504 /nfs/dbraw/zinc/02/35/04/168023504.db2.gz CGGFZXBCOXWUMI-UHFFFAOYSA-N 1 2 128.135 -0.770 50 0 in-vitro ABAALO C[NH2+]Cc1n[nH]c(=O)o1 40836282 168024515 /nfs/dbraw/zinc/02/45/15/168024515.db2.gz HGRZKTKVNLXXCQ-UHFFFAOYSA-N 1 2 129.119 -0.505 50 0 in-vitro ABAALO C[NH2+]N(C)C 19167886 168024712 /nfs/dbraw/zinc/02/47/12/168024712.db2.gz NIIPNAJXERMYOG-UHFFFAOYSA-N 1 2 74.127 -0.318 50 0 ABAALO C[NH2+][C@@H](C)C(=O)OC 59167816 168031489 /nfs/dbraw/zinc/03/14/89/168031489.db2.gz PQIUHUKRJAOTLS-BYPYZUCNSA-N 1 2 117.148 -0.233 50 0 in-vitro ABAALO C[NH2+][C@@H](COC)C(=O)OC 34194791 168036209 /nfs/dbraw/zinc/03/62/09/168036209.db2.gz GMLJQHNLDHDNPX-YFKPBYRVSA-N 1 2 147.174 -0.606 50 0 biogenic ABAALO C[NH2+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 901700 168038595 /nfs/dbraw/zinc/03/85/95/168038595.db2.gz CYZKJBZEIFWZSR-LURJTMIESA-N 1 2 169.184 -0.375 50 0 in-vitro ABAALO C[NH2+][C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 901700 168038597 /nfs/dbraw/zinc/03/85/97/168038597.db2.gz CYZKJBZEIFWZSR-LURJTMIESA-N 1 2 169.184 -0.375 50 0 in-vitro ABAALO CN[C@@H](Cc1c[nH+]c[nH]1)C(=O)OC 2567638 168040002 /nfs/dbraw/zinc/04/00/02/168040002.db2.gz BHLAPZWOGGWVRR-ZETCQYMHSA-N 1 2 183.211 -0.287 50 0 ABAALO C[NH2+][C@H](C)C(=O)OC 59167817 168048424 /nfs/dbraw/zinc/04/84/24/168048424.db2.gz PQIUHUKRJAOTLS-SCSAIBSYSA-N 1 2 117.148 -0.233 50 0 in-vitro ABAALO C[NH2+][C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 15721660 168053893 /nfs/dbraw/zinc/05/38/93/168053893.db2.gz CYZKJBZEIFWZSR-ZCFIWIBFSA-N 1 2 169.184 -0.375 50 0 in-vitro ABAALO C[NH2+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 15721660 168053894 /nfs/dbraw/zinc/05/38/94/168053894.db2.gz CYZKJBZEIFWZSR-ZCFIWIBFSA-N 1 2 169.184 -0.375 50 0 in-vitro ABAALO C[NH2+][C@H](COC)C(=O)OC 34194792 168053932 /nfs/dbraw/zinc/05/39/32/168053932.db2.gz GMLJQHNLDHDNPX-RXMQYKEDSA-N 1 2 147.174 -0.606 50 0 biogenic ABAALO CNc1nc(C)[nH+]c(N)n1 2016226 168070540 /nfs/dbraw/zinc/07/05/40/168070540.db2.gz YPACHCKIUZUMRA-UHFFFAOYSA-N 1 2 139.162 -0.196 50 0 in-vitro ABAALO CNc1nc(N)nc(C)[nH+]1 2016226 168070542 /nfs/dbraw/zinc/07/05/42/168070542.db2.gz YPACHCKIUZUMRA-UHFFFAOYSA-N 1 2 139.162 -0.196 50 0 in-vitro ABAALO COC(=O)C(N)=[NH2+] 26898268 168080627 /nfs/dbraw/zinc/08/06/27/168080627.db2.gz NCWIJHRUNYKYFA-UHFFFAOYSA-N 1 2 102.093 -0.905 50 0 in-vitro ABAALO COC(=O)C1(F)C[NH2+]C1 95743190 168082030 /nfs/dbraw/zinc/08/20/30/168082030.db2.gz WNLQSAXAATZVLU-UHFFFAOYSA-N 1 2 133.122 -0.529 50 0 in-vitro ABAALO COC(=O)CC[NH2+]CC(=O)OC 36984932 168087134 /nfs/dbraw/zinc/08/71/34/168087134.db2.gz UYDPDQCBAMIHFV-UHFFFAOYSA-N 1 2 175.184 -0.688 50 0 in-vitro ABAALO COC(=O)C[NH+](C)C 36773880 168088505 /nfs/dbraw/zinc/08/85/05/168088505.db2.gz LRZFEBJUJIQVDQ-UHFFFAOYSA-N 1 2 117.148 -0.279 50 0 biogenic,in-vitro ABAALO COC(=O)C[NH+]1CCC(O)CC1 20310011 168090591 /nfs/dbraw/zinc/09/05/91/168090591.db2.gz ZJIUZTYMERLYKU-UHFFFAOYSA-N 1 2 173.212 -0.384 50 0 in-vitro ABAALO COC(=O)C[NH2+]C1CC1 20033070 168091180 /nfs/dbraw/zinc/09/11/80/168091180.db2.gz IYYODZWYCOXGOR-UHFFFAOYSA-N 1 2 129.159 -0.089 50 0 in-vitro ABAALO COC(=O)C[N@@H+]1CCC[C@H](O)C1 42222635 168091655 /nfs/dbraw/zinc/09/16/55/168091655.db2.gz UKKHKAYRXSPPSZ-ZETCQYMHSA-N 1 2 173.212 -0.384 50 0 ABAALO COC(=O)C[N@H+]1CCC[C@H](O)C1 42222635 168091657 /nfs/dbraw/zinc/09/16/57/168091657.db2.gz UKKHKAYRXSPPSZ-ZETCQYMHSA-N 1 2 173.212 -0.384 50 0 ABAALO COC(=O)C[N@@H+]1CCC[C@@H](O)C1 42222636 168091783 /nfs/dbraw/zinc/09/17/83/168091783.db2.gz UKKHKAYRXSPPSZ-SSDOTTSWSA-N 1 2 173.212 -0.384 50 0 ABAALO COC(=O)C[N@H+]1CCC[C@@H](O)C1 42222636 168091784 /nfs/dbraw/zinc/09/17/84/168091784.db2.gz UKKHKAYRXSPPSZ-SSDOTTSWSA-N 1 2 173.212 -0.384 50 0 ABAALO COC(=O)C[NH2+]C1CCOCC1 36303750 168091876 /nfs/dbraw/zinc/09/18/76/168091876.db2.gz ZEMDIXJWXLCFSQ-UHFFFAOYSA-N 1 2 173.212 -0.072 50 0 in-vitro ABAALO COC(=O)C[C@@H]([NH3+])C(=O)OC 19943557 168094475 /nfs/dbraw/zinc/09/44/75/168094475.db2.gz BYHXBBOSJKPUJL-SCSAIBSYSA-N 1 2 161.157 -0.950 50 0 in-vitro ABAALO COC(=O)C[C@@]1(C)[NH2+]CCNC1=O 35810331 168095048 /nfs/dbraw/zinc/09/50/48/168095048.db2.gz VPMAVZLWTGPNJV-MRVPVSSYSA-N 1 2 186.211 -0.972 50 0 in-vitro ABAALO COC(=O)C[C@H]([NH3+])C(=O)OC 19943560 168096619 /nfs/dbraw/zinc/09/66/19/168096619.db2.gz BYHXBBOSJKPUJL-BYPYZUCNSA-N 1 2 161.157 -0.950 50 0 in-vitro ABAALO COC(=O)C[C@]1(C)[NH2+]CCNC1=O 35810329 168096859 /nfs/dbraw/zinc/09/68/59/168096859.db2.gz VPMAVZLWTGPNJV-QMMMGPOBSA-N 1 2 186.211 -0.972 50 0 in-vitro ABAALO COC(=O)Cn1c[nH+]c(N)c1 36437733 168098851 /nfs/dbraw/zinc/09/88/51/168098851.db2.gz OYHBIULAPFQHHG-UHFFFAOYSA-N 1 2 155.157 -0.362 50 0 ABAALO COC(=O)[C@@H]([NH3+])CF 34326190 168106646 /nfs/dbraw/zinc/10/66/46/168106646.db2.gz OLIFNKLUADXGPD-VKHMYHEASA-N 1 2 121.111 -0.544 50 0 in-vitro ABAALO COC(=O)[C@@H]([NH3+])Cc1cn(C)cn1 2561049 168106656 /nfs/dbraw/zinc/10/66/56/168106656.db2.gz PQEAVIKJSKOOHN-ZETCQYMHSA-N 1 2 183.211 -0.537 50 0 in-vitro ABAALO COC(=O)[C@@H](N)c1c[nH+]cn1C 85170547 168107942 /nfs/dbraw/zinc/10/79/42/168107942.db2.gz JUJZTAMSRCSVNT-LURJTMIESA-N 1 2 169.184 -0.407 50 0 biogenic ABAALO COC(=O)[C@@H]([NH3+])[C@@H](C)F 39254740 168108704 /nfs/dbraw/zinc/10/87/04/168108704.db2.gz NEZLXZLCTHMHAF-DMTCNVIQSA-N 1 2 135.138 -0.155 50 0 ABAALO COC(=O)[C@@H]([NH2+]C1CC1)[C@@H](C)O 390822042 168108951 /nfs/dbraw/zinc/10/89/51/168108951.db2.gz RCGUREKSXUHOKP-VDTYLAMSSA-N 1 2 173.212 -0.339 50 0 ABAALO COC(=O)C(SC(N)=[NH2+])=C(C)O 30836014 168109086 /nfs/dbraw/zinc/10/90/86/168109086.db2.gz NDBYWDLEEFHHQL-BYPYZUCNSA-N 1 2 190.224 -0.256 50 0 ABAALO COC(=O)[C@@H]1C=CC[NH2+]1 37246256 168110276 /nfs/dbraw/zinc/11/02/76/168110276.db2.gz COLQEKJVIARUEA-YFKPBYRVSA-N 1 2 127.143 -0.313 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[C@@H](OC)CC[NH2+]1 95218173 168111221 /nfs/dbraw/zinc/11/12/21/168111221.db2.gz UBPQLOKXPFXZGR-BQBZGAKWSA-N 1 2 173.212 -0.074 50 0 in-vitro ABAALO COC(=O)C1=C(O)CC[N@H+](C)C1 49588699 168111309 /nfs/dbraw/zinc/11/13/09/168111309.db2.gz BKCOINBLEJIZGR-ZCFIWIBFSA-N 1 2 171.196 -0.320 50 0 in-vitro ABAALO COC(=O)C1=C(O)CC[N@@H+](C)C1 49588699 168111311 /nfs/dbraw/zinc/11/13/11/168111311.db2.gz BKCOINBLEJIZGR-ZCFIWIBFSA-N 1 2 171.196 -0.320 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[N@H+](C)CCC1=O 49588699 168111313 /nfs/dbraw/zinc/11/13/13/168111313.db2.gz BKCOINBLEJIZGR-ZCFIWIBFSA-N 1 2 171.196 -0.320 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[N@@H+](C)CCC1=O 49588699 168111314 /nfs/dbraw/zinc/11/13/14/168111314.db2.gz BKCOINBLEJIZGR-ZCFIWIBFSA-N 1 2 171.196 -0.320 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[C@H](OC(C)=O)C[NH2+]1 42768278 168111428 /nfs/dbraw/zinc/11/14/28/168111428.db2.gz CEEYMMCOYITRIO-BQBZGAKWSA-N 1 2 187.195 -0.547 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[C@H](OC)CC[NH2+]1 95218170 168111484 /nfs/dbraw/zinc/11/14/84/168111484.db2.gz UBPQLOKXPFXZGR-RQJHMYQMSA-N 1 2 173.212 -0.074 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[C@H](F)C[NH2+]1 22001763 168111558 /nfs/dbraw/zinc/11/15/58/168111558.db2.gz PGEIOIOBHIGEMT-WHFBIAKZSA-N 1 2 147.149 -0.141 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1C 90504877 168111716 /nfs/dbraw/zinc/11/17/16/168111716.db2.gz RJOHENGSJXRMSW-WDSKDSINSA-N 1 2 159.185 -0.776 50 0 ABAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1C 90504877 168111718 /nfs/dbraw/zinc/11/17/18/168111718.db2.gz RJOHENGSJXRMSW-WDSKDSINSA-N 1 2 159.185 -0.776 50 0 ABAALO COC(=O)[C@@H]1C[C@@H](O)CC[NH2+]1 59696492 168111881 /nfs/dbraw/zinc/11/18/81/168111881.db2.gz XYDFSCGFCFYWNY-WDSKDSINSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[C@@H](NC(C)=O)C[NH2+]1 299767511 168112001 /nfs/dbraw/zinc/11/20/01/168112001.db2.gz LOJMAWWGBHMQDT-RQJHMYQMSA-N 1 2 186.211 -0.974 50 0 ABAALO COC(=O)[C@@H]1C[C@H](OC)C[NH2+]1 20429561 168112210 /nfs/dbraw/zinc/11/22/10/168112210.db2.gz XEDZRASYGGJQCQ-WDSKDSINSA-N 1 2 159.185 -0.464 50 0 ABAALO COC(=O)[C@@H]1C[C@@H](F)C[NH2+]1 21985164 168112443 /nfs/dbraw/zinc/11/24/43/168112443.db2.gz PGEIOIOBHIGEMT-UHNVWZDZSA-N 1 2 147.149 -0.141 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[C@H](O)CC[NH2+]1 53277609 168112486 /nfs/dbraw/zinc/11/24/86/168112486.db2.gz XYDFSCGFCFYWNY-RITPCOANSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[C@@H](OC)C[NH2+]1 20429562 168112618 /nfs/dbraw/zinc/11/26/18/168112618.db2.gz XEDZRASYGGJQCQ-RITPCOANSA-N 1 2 159.185 -0.464 50 0 ABAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C 39115672 168112716 /nfs/dbraw/zinc/11/27/16/168112716.db2.gz RJOHENGSJXRMSW-RITPCOANSA-N 1 2 159.185 -0.776 50 0 in-vitro ABAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C 39115672 168112718 /nfs/dbraw/zinc/11/27/18/168112718.db2.gz RJOHENGSJXRMSW-RITPCOANSA-N 1 2 159.185 -0.776 50 0 in-vitro ABAALO COC(=O)[C@@H]1[NH2+]CCC[C@@H]1O 14506047 168113082 /nfs/dbraw/zinc/11/30/82/168113082.db2.gz AFGQKANXLJQASF-NTSWFWBYSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO COC(=O)[C@@H]1Cc2[nH]c[nH+]c2CN1 19087934 168113213 /nfs/dbraw/zinc/11/32/13/168113213.db2.gz RFEAQJBHALKQQR-LURJTMIESA-N 1 2 181.195 -0.403 50 0 in-vitro ABAALO COC(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1 19087934 168113215 /nfs/dbraw/zinc/11/32/15/168113215.db2.gz RFEAQJBHALKQQR-LURJTMIESA-N 1 2 181.195 -0.403 50 0 in-vitro ABAALO COC(=O)[C@@H]1[NH2+]CCC[C@H]1O 14506053 168113800 /nfs/dbraw/zinc/11/38/00/168113800.db2.gz AFGQKANXLJQASF-PHDIDXHHSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO COC(=O)[C@@H]1NCCc2[nH+]c[nH]c21 95221247 168113962 /nfs/dbraw/zinc/11/39/62/168113962.db2.gz FZPHSUBVENHRPC-SSDOTTSWSA-N 1 2 181.195 -0.231 50 0 in-vitro ABAALO COC(=O)[C@H]([NH3+])CF 34326189 168118237 /nfs/dbraw/zinc/11/82/37/168118237.db2.gz OLIFNKLUADXGPD-GSVOUGTGSA-N 1 2 121.111 -0.544 50 0 in-vitro ABAALO COC(=O)C(SC(N)=[NH2+])=C(C)O 30836017 168121277 /nfs/dbraw/zinc/12/12/77/168121277.db2.gz NDBYWDLEEFHHQL-SCSAIBSYSA-N 1 2 190.224 -0.256 50 0 ABAALO COC(=O)[C@H](N)c1c[nH+]cn1C 85170550 168121417 /nfs/dbraw/zinc/12/14/17/168121417.db2.gz JUJZTAMSRCSVNT-ZCFIWIBFSA-N 1 2 169.184 -0.407 50 0 biogenic ABAALO COC(=O)[C@H]1C=CC[NH2+]1 37246257 168121539 /nfs/dbraw/zinc/12/15/39/168121539.db2.gz COLQEKJVIARUEA-RXMQYKEDSA-N 1 2 127.143 -0.313 50 0 in-vitro ABAALO COC(=O)[C@H]1C[C@H](OC)CC[NH2+]1 95218174 168122259 /nfs/dbraw/zinc/12/22/59/168122259.db2.gz UBPQLOKXPFXZGR-RNFRBKRXSA-N 1 2 173.212 -0.074 50 0 in-vitro ABAALO COC(=O)[C@H]1C[C@@H](F)C[NH2+]1 34212666 168122431 /nfs/dbraw/zinc/12/24/31/168122431.db2.gz PGEIOIOBHIGEMT-RFZPGFLSSA-N 1 2 147.149 -0.141 50 0 in-vitro ABAALO COC(=O)[C@H]1C[C@@H](OC)CC[NH2+]1 95218176 168122435 /nfs/dbraw/zinc/12/24/35/168122435.db2.gz UBPQLOKXPFXZGR-NKWVEPMBSA-N 1 2 173.212 -0.074 50 0 in-vitro ABAALO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1C 34596011 168122474 /nfs/dbraw/zinc/12/24/74/168122474.db2.gz RJOHENGSJXRMSW-NTSWFWBYSA-N 1 2 159.185 -0.776 50 0 ABAALO COC(=O)[C@H]1C[C@H](O)C[N@H+]1C 34596011 168122475 /nfs/dbraw/zinc/12/24/75/168122475.db2.gz RJOHENGSJXRMSW-NTSWFWBYSA-N 1 2 159.185 -0.776 50 0 ABAALO COC(=O)[C@H]1C[C@H](OC)C[NH2+]1 20429559 168122499 /nfs/dbraw/zinc/12/24/99/168122499.db2.gz XEDZRASYGGJQCQ-NTSWFWBYSA-N 1 2 159.185 -0.464 50 0 ABAALO COC(=O)[C@H]1C[C@H](O)CC[NH2+]1 53276164 168122726 /nfs/dbraw/zinc/12/27/26/168122726.db2.gz XYDFSCGFCFYWNY-PHDIDXHHSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO COC(=O)[C@H]1C[C@@H](OC)C[NH2+]1 20429560 168122824 /nfs/dbraw/zinc/12/28/24/168122824.db2.gz XEDZRASYGGJQCQ-PHDIDXHHSA-N 1 2 159.185 -0.464 50 0 ABAALO COC(=O)[C@H]1Cc2[nH]c[nH+]c2CN1 19087937 168122845 /nfs/dbraw/zinc/12/28/45/168122845.db2.gz RFEAQJBHALKQQR-ZCFIWIBFSA-N 1 2 181.195 -0.403 50 0 in-vitro ABAALO COC(=O)[C@H]1Cc2[nH+]c[nH]c2CN1 19087937 168122846 /nfs/dbraw/zinc/12/28/46/168122846.db2.gz RFEAQJBHALKQQR-ZCFIWIBFSA-N 1 2 181.195 -0.403 50 0 in-vitro ABAALO COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1C 34596010 168123142 /nfs/dbraw/zinc/12/31/42/168123142.db2.gz RJOHENGSJXRMSW-PHDIDXHHSA-N 1 2 159.185 -0.776 50 0 ABAALO COC(=O)[C@H]1C[C@@H](O)C[N@H+]1C 34596010 168123144 /nfs/dbraw/zinc/12/31/44/168123144.db2.gz RJOHENGSJXRMSW-PHDIDXHHSA-N 1 2 159.185 -0.776 50 0 ABAALO COC(=O)[C@H]1C[C@@H](O)CC[NH2+]1 59696493 168123291 /nfs/dbraw/zinc/12/32/91/168123291.db2.gz XYDFSCGFCFYWNY-NTSWFWBYSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO COC(=O)[C@H]1C[C@H](F)C[NH2+]1 34212665 168123501 /nfs/dbraw/zinc/12/35/01/168123501.db2.gz PGEIOIOBHIGEMT-CRCLSJGQSA-N 1 2 147.149 -0.141 50 0 ABAALO COC(=O)[C@H]1[NH2+]CCC[C@H]1O 14506056 168123996 /nfs/dbraw/zinc/12/39/96/168123996.db2.gz AFGQKANXLJQASF-RITPCOANSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO COC(=O)[C@H]1[NH2+]CCC[C@@H]1O 14506050 168124555 /nfs/dbraw/zinc/12/45/55/168124555.db2.gz AFGQKANXLJQASF-WDSKDSINSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO COC(=O)[C@H]1NCCc2[nH+]c[nH]c21 95221245 168124854 /nfs/dbraw/zinc/12/48/54/168124854.db2.gz FZPHSUBVENHRPC-ZETCQYMHSA-N 1 2 181.195 -0.231 50 0 in-vitro ABAALO COC(=O)c1c[nH]c(N)[nH+]1 32180621 168126506 /nfs/dbraw/zinc/12/65/06/168126506.db2.gz NDTWFWAWLBGFQI-UHFFFAOYSA-N 1 2 141.130 -0.222 50 0 ABAALO COC(=O)c1c[nH+]c(N)n1C 1567261 168135640 /nfs/dbraw/zinc/13/56/40/168135640.db2.gz AGTFPPSFIJQSLU-UHFFFAOYSA-N 1 2 155.157 -0.211 50 0 in-vitro ABAALO COC(C[NH+]1CCOCC1)OC 85350958 168141314 /nfs/dbraw/zinc/14/13/14/168141314.db2.gz LSLNTJSQFVSWIW-UHFFFAOYSA-N 1 2 175.228 -0.063 50 0 ABAALO COCCN(C)[NH3+] 87100860 168160424 /nfs/dbraw/zinc/16/04/24/168160424.db2.gz OPQFFMGMRVZFSY-UHFFFAOYSA-N 1 2 104.153 -0.562 50 0 in-vitro ABAALO COCC[NH2+]CC(=O)OC 20036338 168166363 /nfs/dbraw/zinc/16/63/63/168166363.db2.gz DOYRRBSQRQWDHJ-UHFFFAOYSA-N 1 2 147.174 -0.605 50 0 in-vitro ABAALO COC[C@@H]([NH3+])C(=O)OC 34194785 168183572 /nfs/dbraw/zinc/18/35/72/168183572.db2.gz YDZUJIKUFFJJBR-SCSAIBSYSA-N 1 2 133.147 -0.867 50 0 biogenic,in-vitro ABAALO COC[C@@H]1CCCN1[NH3+] 86040405 168185204 /nfs/dbraw/zinc/18/52/04/168185204.db2.gz BWSIKGOGLDNQBZ-LURJTMIESA-N 1 2 130.191 -0.029 50 0 in-vitro ABAALO COC[C@H]([NH3+])C(=O)OC 34194783 168190404 /nfs/dbraw/zinc/19/04/04/168190404.db2.gz YDZUJIKUFFJJBR-BYPYZUCNSA-N 1 2 133.147 -0.867 50 0 biogenic,in-vitro ABAALO COC[C@H]1CCCN1[NH3+] 86040441 168190660 /nfs/dbraw/zinc/19/06/60/168190660.db2.gz BWSIKGOGLDNQBZ-ZCFIWIBFSA-N 1 2 130.191 -0.029 50 0 in-vitro ABAALO COCc1nn[nH]c1C[NH3+] 104601219 168193005 /nfs/dbraw/zinc/19/30/05/168193005.db2.gz ZMMGMUNCYZJEAD-UHFFFAOYSA-N 1 2 142.162 -0.590 50 0 ABAALO COCc1nnc(C[NH3+])[nH]1 61843867 168195953 /nfs/dbraw/zinc/19/59/53/168195953.db2.gz WQRHJVAXXIVWAV-UHFFFAOYSA-N 1 2 142.162 -0.590 50 0 ABAALO COCc1nnc2n1CC[NH2+]C2 53709769 168197954 /nfs/dbraw/zinc/19/79/54/168197954.db2.gz UXCQCUUVOJRITH-UHFFFAOYSA-N 1 2 168.200 -0.472 50 0 ABAALO CO[C@@H]1CCCN([NH3+])C1 66339290 168205982 /nfs/dbraw/zinc/20/59/82/168205982.db2.gz JPRZNBBLIHJKQT-ZCFIWIBFSA-N 1 2 130.191 -0.029 50 0 ABAALO CO[C@H]1CCCN([NH3+])C1 66339295 168216095 /nfs/dbraw/zinc/21/60/95/168216095.db2.gz JPRZNBBLIHJKQT-LURJTMIESA-N 1 2 130.191 -0.029 50 0 ABAALO COc1cc(N)[nH+]c(N)n1 330430 168236866 /nfs/dbraw/zinc/23/68/66/168236866.db2.gz OSBMJXWHJWWZJP-UHFFFAOYSA-N 1 2 140.146 -0.350 50 0 ABAALO COc1ccnc(C(N)=[NH2+])n1 95627668 168277801 /nfs/dbraw/zinc/27/78/01/168277801.db2.gz UGAUXKLTFOUNIO-UHFFFAOYSA-N 1 2 152.157 -0.231 50 0 in-vitro ABAALO COc1cnc[nH+]c1NN 34133474 168281652 /nfs/dbraw/zinc/28/16/52/168281652.db2.gz PEJFLTBQJYNGOC-UHFFFAOYSA-N 1 2 140.146 -0.229 50 0 ABAALO COc1nc2c(c(=O)[nH]1)C[NH2+]C2 42784270 168285471 /nfs/dbraw/zinc/28/54/71/168285471.db2.gz HGEFMHBEAUVEAQ-UHFFFAOYSA-N 1 2 167.168 -0.618 50 0 ABAALO COc1ncc[nH+]c1NN 32179449 168288291 /nfs/dbraw/zinc/28/82/91/168288291.db2.gz NWJRKRZUAOLPMO-UHFFFAOYSA-N 1 2 140.146 -0.229 50 0 ABAALO COc1nnc2n1CC[NH2+]C2 24539714 168289777 /nfs/dbraw/zinc/28/97/77/168289777.db2.gz LJVHHHFNCBLTHO-UHFFFAOYSA-N 1 2 154.173 -0.610 50 0 in-vitro ABAALO CS(=O)(=O)c1ccc(NN)[nH+]c1 34049775 168294760 /nfs/dbraw/zinc/29/47/60/168294760.db2.gz BLDRCJXTMYOKCJ-UHFFFAOYSA-N 1 2 187.224 -0.229 50 0 ABAALO CSC1=[NH+]CN(CCCO)CN1 3138704 168296326 /nfs/dbraw/zinc/29/63/26/168296326.db2.gz OSJPWTFQPIXFFQ-UHFFFAOYSA-N 1 2 189.284 -0.092 50 0 ABAALO C[C@@H](CO)N1CC[NH+](C)CC1 96331755 168351370 /nfs/dbraw/zinc/35/13/70/168351370.db2.gz NCRWIAUNUXORIB-QMMMGPOBSA-N 1 2 158.245 -0.385 50 0 ABAALO C[C@@H]([NH3+])c1n[nH]c(=O)[nH]1 42040499 168371975 /nfs/dbraw/zinc/37/19/75/168371975.db2.gz PBKRNEMONDWDIV-UWTATZPHSA-N 1 2 128.135 -0.470 50 0 in-vitro ABAALO C[C@@H]([NH3+])c1ncn[nH]1 42041021 168375611 /nfs/dbraw/zinc/37/56/11/168375611.db2.gz IMLWJUNNDJGOPB-GSVOUGTGSA-N 1 2 112.136 -0.176 50 0 in-vitro ABAALO C[C@H]1C[NH2+]CCS(=O)(=O)C1 85340077 168639223 /nfs/dbraw/zinc/63/92/23/168639223.db2.gz SWFXCCQJMZYZOW-LURJTMIESA-N 1 2 163.242 -0.360 50 0 in-vitro ABAALO Cc1nc2n(n1)CC[NH2+]C2 40448757 168960891 /nfs/dbraw/zinc/96/08/91/168960891.db2.gz XJQLZEZGFIWRKF-UHFFFAOYSA-N 1 2 138.174 -0.310 50 0 in-vitro ABAALO Cc1noc([C@@H]([NH3+])CO)n1 21809499 169000273 /nfs/dbraw/zinc/00/02/73/169000273.db2.gz ZATMTKQGRSACAZ-BYPYZUCNSA-N 1 2 143.146 -0.630 50 0 ABAALO Cc1noc([C@H]([NH3+])CO)n1 21809501 169003800 /nfs/dbraw/zinc/00/38/00/169003800.db2.gz ZATMTKQGRSACAZ-SCSAIBSYSA-N 1 2 143.146 -0.630 50 0 ABAALO CN1C(=S)N=C(C(N)=O)C1[NH3+] 17252861 169035396 /nfs/dbraw/zinc/03/53/96/169035396.db2.gz MPKNJHKYEJNMND-UHFFFAOYSA-N 1 2 172.213 -0.610 50 0 in-vitro ABAALO Cn1cc(N2CC[NH2+]CC2=O)cn1 70651956 169040361 /nfs/dbraw/zinc/04/03/61/169040361.db2.gz QWCNINBVJBCGES-UHFFFAOYSA-N 1 2 180.211 -0.644 50 0 in-vitro ABAALO Cn1cc([C@@H]2C[S@@](=O)CC[NH2+]2)cn1 75125171 169041312 /nfs/dbraw/zinc/04/13/12/169041312.db2.gz QHLXQHDPPFILNJ-ISVAXAHUSA-N 1 2 199.279 -0.187 50 0 ABAALO Cn1cc([C@@H]([NH3+])c2ncon2)cn1 36761925 169042373 /nfs/dbraw/zinc/04/23/73/169042373.db2.gz HTBXKJQHKYQMIO-ZCFIWIBFSA-N 1 2 179.183 -0.149 50 0 ABAALO Cn1cc([C@@H]2C[S@](=O)CC[NH2+]2)cn1 75125176 169042439 /nfs/dbraw/zinc/04/24/39/169042439.db2.gz QHLXQHDPPFILNJ-SDBXPKJASA-N 1 2 199.279 -0.187 50 0 ABAALO Cn1cc([C@H]2C[S@](=O)CC[NH2+]2)cn1 75125179 169042739 /nfs/dbraw/zinc/04/27/39/169042739.db2.gz QHLXQHDPPFILNJ-OQPBUACISA-N 1 2 199.279 -0.187 50 0 ABAALO Cn1cc([C@H]2C[S@@](=O)CC[NH2+]2)cn1 75125174 169043562 /nfs/dbraw/zinc/04/35/62/169043562.db2.gz QHLXQHDPPFILNJ-AMIZOPFISA-N 1 2 199.279 -0.187 50 0 ABAALO Cn1cc([C@H]([NH3+])c2ncon2)cn1 36761924 169044014 /nfs/dbraw/zinc/04/40/14/169044014.db2.gz HTBXKJQHKYQMIO-LURJTMIESA-N 1 2 179.183 -0.149 50 0 ABAALO Cn1cc[nH+]c1CNN 40539529 169051653 /nfs/dbraw/zinc/05/16/53/169051653.db2.gz LQXHNBIVLOIELR-UHFFFAOYSA-N 1 2 126.163 -0.617 50 0 in-vitro ABAALO Cn1c[nH+]c(CO)c1 3880803 169055001 /nfs/dbraw/zinc/05/50/01/169055001.db2.gz NLEAEGDBKRBJAP-UHFFFAOYSA-N 1 2 112.132 -0.088 50 0 in-vitro ABAALO Cn1c[nH+]c(CCO)c1 39189107 169055708 /nfs/dbraw/zinc/05/57/08/169055708.db2.gz HFVTWLTWRVRJLS-UHFFFAOYSA-N 1 2 126.159 -0.045 50 0 ABAALO Cn1c[nH+]c(C[C@@H]([NH3+])C(=O)[O-])c1 1605692 169056180 /nfs/dbraw/zinc/05/61/80/169056180.db2.gz BRMWTNUJHUMWMS-ZCFIWIBFSA-N 1 2 169.184 -0.626 50 0 in-vitro ABAALO Cn1c[nH+]c(C[C@H]([NH3+])C(=O)[O-])c1 2563973 169056706 /nfs/dbraw/zinc/05/67/06/169056706.db2.gz BRMWTNUJHUMWMS-LURJTMIESA-N 1 2 169.184 -0.626 50 0 endogenous,in-man ABAALO Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)[O-] 895514 169057140 /nfs/dbraw/zinc/05/71/40/169057140.db2.gz JDHILDINMRGULE-LURJTMIESA-N 1 2 169.184 -0.626 50 0 endogenous,in-man ABAALO Cn1c[nH+]cc1CO 158991 169057615 /nfs/dbraw/zinc/05/76/15/169057615.db2.gz PXGQMYCEAWZJJF-UHFFFAOYSA-N 1 2 112.132 -0.088 50 0 in-vitro ABAALO Cn1c[nH+]cc1CNN 44076364 169057971 /nfs/dbraw/zinc/05/79/71/169057971.db2.gz HIPCZDJJSWENJP-UHFFFAOYSA-N 1 2 126.163 -0.617 50 0 in-vitro ABAALO Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-] 2539727 169058212 /nfs/dbraw/zinc/05/82/12/169058212.db2.gz JDHILDINMRGULE-ZCFIWIBFSA-N 1 2 169.184 -0.626 50 0 biogenic,in-vitro ABAALO Cn1cnnc1[C@H]1COCC[NH2+]1 82853700 169060299 /nfs/dbraw/zinc/06/02/99/169060299.db2.gz PXJLRXDYJVQFRR-ZCFIWIBFSA-N 1 2 168.200 -0.524 50 0 ABAALO Cn1cnnc1[C@@H]1COCC[NH2+]1 82853699 169060374 /nfs/dbraw/zinc/06/03/74/169060374.db2.gz PXJLRXDYJVQFRR-LURJTMIESA-N 1 2 168.200 -0.524 50 0 ABAALO Cn1[nH]c2c(c1=O)CC[NH2+]C2 104729209 169062945 /nfs/dbraw/zinc/06/29/45/169062945.db2.gz IOGFIGKXTCZSJR-UHFFFAOYSA-N 1 2 153.185 -0.229 50 0 ABAALO Cn1ncc2c(NCCO)[nH+]cnc21 1576845 169065081 /nfs/dbraw/zinc/06/50/81/169065081.db2.gz SBIPJPUEWYCJJM-UHFFFAOYSA-N 1 2 193.210 -0.233 50 0 ABAALO Cn1ncc2c(N)[nH+]c(N)nc21 90411778 169066106 /nfs/dbraw/zinc/06/61/06/169066106.db2.gz YSPQGNGXICAQJJ-UHFFFAOYSA-N 1 2 164.172 -0.472 50 0 ABAALO Cn1ncc2c(N)[nH+]cnc21 487725 169066341 /nfs/dbraw/zinc/06/63/41/169066341.db2.gz JBMTUXVKTGBMLE-UHFFFAOYSA-N 1 2 149.157 -0.055 50 0 biogenic,in-vitro ABAALO Cn1ncnc1[C@@H]1COCC[NH2+]1 82853653 169067089 /nfs/dbraw/zinc/06/70/89/169067089.db2.gz NZGWFUAWSYUJDP-LURJTMIESA-N 1 2 168.200 -0.524 50 0 in-vitro ABAALO Cn1ncnc1[C@H]1COCC[NH2+]1 82853654 169068184 /nfs/dbraw/zinc/06/81/84/169068184.db2.gz NZGWFUAWSYUJDP-ZCFIWIBFSA-N 1 2 168.200 -0.524 50 0 in-vitro ABAALO FC1(F)CNCC[NH2+]C1 38523125 169076021 /nfs/dbraw/zinc/07/60/21/169076021.db2.gz QETGEMJXBQDLPF-UHFFFAOYSA-N 1 2 136.145 -0.186 50 0 in-vitro ABAALO N#CN1CC[NH+](CCO)CC1 38582508 169105277 /nfs/dbraw/zinc/10/52/77/169105277.db2.gz MHRSBMTWXUWUQO-UHFFFAOYSA-N 1 2 155.201 -0.923 50 0 ABAALO NC(=[NH2+])NC1=NC(=O)CS1 1606073 169138179 /nfs/dbraw/zinc/13/81/79/169138179.db2.gz XHXUEDUFPLPHGS-UHFFFAOYSA-N 1 2 158.186 -0.901 50 0 ABAALO NC(=[NH2+])c1ncccn1 2582833 169142040 /nfs/dbraw/zinc/14/20/40/169142040.db2.gz SZSKAHAHBFDQKN-UHFFFAOYSA-N 1 2 122.131 -0.239 50 0 in-vitro ABAALO NNC(=[NH2+])c1cnccn1 166749 169142696 /nfs/dbraw/zinc/14/26/96/169142696.db2.gz JNVGYAKLZAAYHJ-UHFFFAOYSA-N 1 2 137.146 -0.735 50 0 ABAALO NNC(=[NH2+])c1ccncn1 39053543 169142917 /nfs/dbraw/zinc/14/29/17/169142917.db2.gz IUFRZVPXBWKTDY-UHFFFAOYSA-N 1 2 137.146 -0.735 50 0 ABAALO Nn1c(=[NH2+])n(CCO)c2ccccc21 4663545 169144905 /nfs/dbraw/zinc/14/49/05/169144905.db2.gz WGKATULZPSXANK-UHFFFAOYSA-N 1 2 192.222 -0.372 50 0 ABAALO N=c1n[n+](O)c2ccccc2n1O 100004276 169145299 /nfs/dbraw/zinc/14/52/99/169145299.db2.gz QVMPZNRFXAKISM-UHFFFAOYSA-N 1 2 178.151 -0.614 50 0 investigational ABAALO NC(=O)/C=C/c1[nH]cc[nH+]1 44258512 169146220 /nfs/dbraw/zinc/14/62/20/169146220.db2.gz PCLRNQYQHPROMR-OWOJBTEDSA-N 1 2 137.142 -0.092 50 0 ABAALO NC(=O)CCn1cc[nH+]c1 5236133 169149577 /nfs/dbraw/zinc/14/95/77/169149577.db2.gz VMQUSGWKCTXCRS-UHFFFAOYSA-N 1 2 139.158 -0.242 50 0 in-vitro ABAALO NC(=O)Cn1cc[nH+]c1 105135 169154971 /nfs/dbraw/zinc/15/49/71/169154971.db2.gz MEAVLRNBGURMFI-UHFFFAOYSA-N 1 2 125.131 -0.632 50 0 in-vitro ABAALO NC(=O)[C@@H]([NH3+])c1ccccn1 49804554 169160283 /nfs/dbraw/zinc/16/02/83/169160283.db2.gz RJTFAXODZHCPEN-LURJTMIESA-N 1 2 151.169 -0.433 50 0 ABAALO NC(=O)[C@@H]1CC(F)(F)C[NH2+]1 39064630 169160797 /nfs/dbraw/zinc/16/07/97/169160797.db2.gz MVEDZPQIZLYLLT-VKHMYHEASA-N 1 2 150.128 -0.531 50 0 in-vitro ABAALO NC(=O)[C@H]([NH3+])c1ccccn1 49804555 169162078 /nfs/dbraw/zinc/16/20/78/169162078.db2.gz RJTFAXODZHCPEN-ZCFIWIBFSA-N 1 2 151.169 -0.433 50 0 ABAALO NC(=O)[C@H]1CC(F)(F)C[NH2+]1 39326136 169163212 /nfs/dbraw/zinc/16/32/12/169163212.db2.gz MVEDZPQIZLYLLT-GSVOUGTGSA-N 1 2 150.128 -0.531 50 0 ABAALO [NH3+]CC[NH+]1CCC(C(=O)[O-])CC1 58006748 169186608 /nfs/dbraw/zinc/18/66/08/169186608.db2.gz NGKNAXDTAVCOHL-UHFFFAOYSA-N 1 2 172.228 -0.258 50 0 ABAALO [NH3+]CCc1cc(=O)[nH]o1 31959150 169196222 /nfs/dbraw/zinc/19/62/22/169196222.db2.gz BBXKZVVSSHFHRQ-UHFFFAOYSA-N 1 2 128.131 -0.119 50 0 ABAALO [NH3+]Cc1cc(=O)[nH]o1 22064260 169221304 /nfs/dbraw/zinc/22/13/04/169221304.db2.gz ZJQHPWUVQPJPQT-UHFFFAOYSA-N 1 2 114.104 -0.161 50 0 biogenic,investigational ABAALO [NH3+]Cc1nc[nH]n1 6585088 169230205 /nfs/dbraw/zinc/23/02/05/169230205.db2.gz LEPSDPCROOMBQG-UHFFFAOYSA-N 1 2 98.109 -0.737 50 0 in-vitro ABAALO [NH3+]Cc1ncn[nH]1 6585088 169230207 /nfs/dbraw/zinc/23/02/07/169230207.db2.gz LEPSDPCROOMBQG-UHFFFAOYSA-N 1 2 98.109 -0.737 50 0 in-vitro ABAALO [NH3+]Cc1n[nH]c(=S)o1 40846927 169232548 /nfs/dbraw/zinc/23/25/48/169232548.db2.gz KFLLGVCMGISNML-UHFFFAOYSA-N 1 2 131.160 -0.183 50 0 in-vitro ABAALO [NH3+]N1CCOCC1 84403363 169233565 /nfs/dbraw/zinc/23/35/65/169233565.db2.gz MKQLBNJQQZRQJU-UHFFFAOYSA-N 1 2 102.137 -0.808 50 0 in-vitro ABAALO [NH3+]N1CCSCC1 39257657 169233990 /nfs/dbraw/zinc/23/39/90/169233990.db2.gz IAFSUZIBZMPMPK-UHFFFAOYSA-N 1 2 118.205 -0.091 50 0 ABAALO [NH3+]N1CCC1 19170140 169234054 /nfs/dbraw/zinc/23/40/54/169234054.db2.gz BDIIXJCOXLQTKD-UHFFFAOYSA-N 1 2 72.111 -0.434 50 0 in-vitro ABAALO [NH3+]N1CCCC1 19167244 169234149 /nfs/dbraw/zinc/23/41/49/169234149.db2.gz SBMSLRMNBSMKQC-UHFFFAOYSA-N 1 2 86.138 -0.044 50 0 in-vitro ABAALO NNCCCn1cc[nH+]c1 49327539 169236843 /nfs/dbraw/zinc/23/68/43/169236843.db2.gz NOUPXDWBZKPRCC-UHFFFAOYSA-N 1 2 140.190 -0.264 50 0 ABAALO NNc1cncc[nH+]1 1402333 169238838 /nfs/dbraw/zinc/23/88/38/169238838.db2.gz IVRLZJDPKUSDCF-UHFFFAOYSA-N 1 2 110.120 -0.238 50 0 in-vitro ABAALO NNc1[nH+]cnc2[nH]ncc12 18208063 169239466 /nfs/dbraw/zinc/23/94/66/169239466.db2.gz NAGASGZGPPRZKI-UHFFFAOYSA-N 1 2 150.145 -0.362 50 0 ABAALO NOCC[NH+]1CCOCC1 19785829 169239904 /nfs/dbraw/zinc/23/99/04/169239904.db2.gz NRYJIKFQAFBQJF-UHFFFAOYSA-N 1 2 146.190 -0.791 50 0 ABAALO NNc1nccc[nH+]1 17748851 169240023 /nfs/dbraw/zinc/24/00/23/169240023.db2.gz QDGHXQFTWKRQTG-UHFFFAOYSA-N 1 2 110.120 -0.238 50 0 in-vitro ABAALO [NH3+][C@@H](C(=O)[O-])[C@H]1CCCC[NH2+]1 39058058 169242142 /nfs/dbraw/zinc/24/21/42/169242142.db2.gz ORPZZYZKWRXDCT-PHDIDXHHSA-N 1 2 158.201 -0.460 50 0 in-vitro ABAALO [NH3+][C@@H](C(=O)[O-])[C@@H]1CCCC[NH2+]1 39058057 169242239 /nfs/dbraw/zinc/24/22/39/169242239.db2.gz ORPZZYZKWRXDCT-NTSWFWBYSA-N 1 2 158.201 -0.460 50 0 in-vitro ABAALO [NH3+][C@@H](CC[NH+]1CCOCC1)C(=O)[O-] 19840747 169244673 /nfs/dbraw/zinc/24/46/73/169244673.db2.gz ONSDVFIYMCKDLR-ZETCQYMHSA-N 1 2 188.227 -0.879 50 0 biogenic,in-vitro ABAALO [NH3+][C@@H](Cn1cc[nH+]c1)C(=O)[O-] 38339143 169247969 /nfs/dbraw/zinc/24/79/69/169247969.db2.gz FWBXNMSLCRNZOV-YFKPBYRVSA-N 1 2 155.157 -0.705 50 0 ABAALO [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 6661227 169248055 /nfs/dbraw/zinc/24/80/55/169248055.db2.gz HNDVDQJCIGZPNO-YFKPBYRVSA-N 1 2 155.157 -0.636 50 0 aggregator,endogenous,fda ABAALO [NH3+][C@H](C(=O)[O-])[C@H]1CCCC[NH2+]1 39058056 169261912 /nfs/dbraw/zinc/26/19/12/169261912.db2.gz ORPZZYZKWRXDCT-RITPCOANSA-N 1 2 158.201 -0.460 50 0 in-vitro ABAALO [NH3+][C@H](C(=O)[O-])[C@@H]1CCCC[NH2+]1 39058055 169262907 /nfs/dbraw/zinc/26/29/07/169262907.db2.gz ORPZZYZKWRXDCT-WDSKDSINSA-N 1 2 158.201 -0.460 50 0 in-vitro ABAALO [NH3+][C@H](CC[NH+]1CCOCC1)C(=O)[O-] 19840750 169265600 /nfs/dbraw/zinc/26/56/00/169265600.db2.gz ONSDVFIYMCKDLR-SSDOTTSWSA-N 1 2 188.227 -0.879 50 0 biogenic ABAALO [NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 6661404 169267726 /nfs/dbraw/zinc/26/77/26/169267726.db2.gz HNDVDQJCIGZPNO-RXMQYKEDSA-N 1 2 155.157 -0.636 50 0 endogenous,in-vitro ABAALO [NH3+][C@H](Cn1cc[nH+]c1)C(=O)[O-] 38339146 169269441 /nfs/dbraw/zinc/26/94/41/169269441.db2.gz FWBXNMSLCRNZOV-RXMQYKEDSA-N 1 2 155.157 -0.705 50 0 ABAALO Nc1ccn(CC[NH+]2CCOCC2)n1 21948444 169299531 /nfs/dbraw/zinc/29/95/31/169299531.db2.gz LUQBLWNZBARCGP-UHFFFAOYSA-N 1 2 196.254 -0.203 50 0 in-vitro ABAALO Nc1cnc2n1CC[NH2+]C2 26039411 169302158 /nfs/dbraw/zinc/30/21/58/169302158.db2.gz FRJZGCSXZSKQLZ-UHFFFAOYSA-N 1 2 138.174 -0.432 50 0 ABAALO Nc1cnn(CC[NH+]2CCOCC2)c1 19840678 169302445 /nfs/dbraw/zinc/30/24/45/169302445.db2.gz AMDUVBKOPJXBBN-UHFFFAOYSA-N 1 2 196.254 -0.203 50 0 in-vitro ABAALO Nc1nc(N)c(C=O)c[nH+]1 1748627 169307484 /nfs/dbraw/zinc/30/74/84/169307484.db2.gz GPWNWKWQOLEVEQ-UHFFFAOYSA-N 1 2 138.130 -0.547 50 0 in-vitro ABAALO Nc1[nH+]ccc2[nH]c(=O)[nH]c12 20189752 169308665 /nfs/dbraw/zinc/30/86/65/169308665.db2.gz SMGBKBHMERQCIC-UHFFFAOYSA-N 1 2 150.141 -0.167 50 0 ABAALO Nc1[nH+]cnc2c1cnn2CCO 1576954 169309613 /nfs/dbraw/zinc/30/96/13/169309613.db2.gz YCGHVLOMTHSSAN-UHFFFAOYSA-N 1 2 179.183 -0.599 50 0 ABAALO Nc1[nH+]cnc2c1NC(=O)CN2 62720779 169309853 /nfs/dbraw/zinc/30/98/53/169309853.db2.gz YUQUSOOYHVXSFK-UHFFFAOYSA-N 1 2 165.156 -0.577 50 0 in-vitro ABAALO Nc1nc[nH+]c2c1NC(=O)CN2 62720779 169309854 /nfs/dbraw/zinc/30/98/54/169309854.db2.gz YUQUSOOYHVXSFK-UHFFFAOYSA-N 1 2 165.156 -0.577 50 0 in-vitro ABAALO Nc1nc[nH+]c(N)c1NC=O 2558610 169309879 /nfs/dbraw/zinc/30/98/79/169309879.db2.gz MVYUVUOSXNYQLL-UHFFFAOYSA-N 1 2 153.145 -0.791 50 0 endogenous,in-man ABAALO Nn1cc[nH+]c1 14516308 169312668 /nfs/dbraw/zinc/31/26/68/169312668.db2.gz MXZANEWAFZMPKW-UHFFFAOYSA-N 1 2 83.094 -0.403 50 0 ABAALO NN1C(=S)N=NC1C[NH+]1CCCC1 36242306 169313494 /nfs/dbraw/zinc/31/34/94/169313494.db2.gz LULJONNSHWIAPE-UHFFFAOYSA-N 1 2 199.283 -0.124 50 0 ABAALO O=C1CCNC2=[NH+]CCN12 5134209 169373777 /nfs/dbraw/zinc/37/37/77/169373777.db2.gz KXOXEIRPXQUVET-UHFFFAOYSA-N 1 2 139.158 -0.822 50 0 ABAALO O=C1CC[NH+](CCO)CC1 19425132 169373920 /nfs/dbraw/zinc/37/39/20/169373920.db2.gz UIFFSBYMUXSQNX-UHFFFAOYSA-N 1 2 143.186 -0.356 50 0 ABAALO O=C1CC[NH2+]C[C@H]1F 31176432 169374101 /nfs/dbraw/zinc/37/41/01/169374101.db2.gz GYCGAPQMEYPDIJ-SCSAIBSYSA-N 1 2 117.123 -0.113 50 0 in-vitro ABAALO O=C1CC[NH2+]C[C@@H]1F 31176434 169374229 /nfs/dbraw/zinc/37/42/29/169374229.db2.gz GYCGAPQMEYPDIJ-BYPYZUCNSA-N 1 2 117.123 -0.113 50 0 in-vitro ABAALO O=C1C[NH2+]CN1CC(F)(F)F 97053905 169378292 /nfs/dbraw/zinc/37/82/92/169378292.db2.gz TUBMZICFMQBBGP-UHFFFAOYSA-N 1 2 168.118 -0.062 50 0 in-vitro ABAALO O=C1C[NH2+]CN1CC1CC1 98209823 169378511 /nfs/dbraw/zinc/37/85/11/169378511.db2.gz QQJAYHXFBZQHJE-UHFFFAOYSA-N 1 2 140.186 -0.214 50 0 in-vitro ABAALO O=C1C[NH2+]CN1C1CC1 84425922 169378854 /nfs/dbraw/zinc/37/88/54/169378854.db2.gz WSZOQJARQDYAFG-UHFFFAOYSA-N 1 2 126.159 -0.462 50 0 in-vitro ABAALO O=C1C[C@H]2COC[C@@H](C1)[NH2+]2 84310738 169383240 /nfs/dbraw/zinc/38/32/40/169383240.db2.gz NZOXKWYNXYBVGD-OLQVQODUSA-N 1 2 141.170 -0.294 50 0 in-vitro ABAALO O=C1NCC[NH2+][C@@H]1c1ccncc1 79066893 169386259 /nfs/dbraw/zinc/38/62/59/169386259.db2.gz UEHYEVMFEQWPFE-MRVPVSSYSA-N 1 2 177.207 -0.158 50 0 ABAALO O=C1NCC[NH2+][C@H]1c1ccncc1 79066899 169386421 /nfs/dbraw/zinc/38/64/21/169386421.db2.gz UEHYEVMFEQWPFE-QMMMGPOBSA-N 1 2 177.207 -0.158 50 0 ABAALO O=CNCC[NH+]1CCOCC1 23993702 169398985 /nfs/dbraw/zinc/39/89/85/169398985.db2.gz MMVGWKHDLPGACU-UHFFFAOYSA-N 1 2 158.201 -0.935 50 0 in-vitro ABAALO COC(=O)[C@@H]1CC[NH2+]1 12650103 171026164 /nfs/dbraw/zinc/02/61/64/171026164.db2.gz CHNOQXRIMCFHKZ-BYPYZUCNSA-N 1 2 115.132 -0.479 50 0 in-vitro ABAALO COC(=O)[C@H]1CC[NH2+]1 13375222 171027095 /nfs/dbraw/zinc/02/70/95/171027095.db2.gz CHNOQXRIMCFHKZ-SCSAIBSYSA-N 1 2 115.132 -0.479 50 0 in-vitro ABAALO NC(=S)NCC[NH+]1CCOCC1 19015652 171032693 /nfs/dbraw/zinc/03/26/93/171032693.db2.gz MIVHEVIWHMEELG-UHFFFAOYSA-N 1 2 189.284 -0.848 50 0 in-vitro ABAALO NNc1ccc(S(N)(=O)=O)c[nH+]1 20282931 171038638 /nfs/dbraw/zinc/03/86/38/171038638.db2.gz LODFJZCIJKBHNZ-UHFFFAOYSA-N 1 2 188.212 -0.985 50 0 in-vitro ABAALO O=S1CC[NH+](CCCO)CC1 21983467 171041233 /nfs/dbraw/zinc/04/12/33/171041233.db2.gz KEFJALLCPHUFNP-UHFFFAOYSA-N 1 2 177.269 -0.567 50 0 in-vitro ABAALO CCOC(=O)C[C@@H]([NH3+])C(=O)OCC 31947645 171049466 /nfs/dbraw/zinc/04/94/66/171049466.db2.gz HMNXRLQSCJJMBT-ZCFIWIBFSA-N 1 2 189.211 -0.170 50 0 in-vitro ABAALO O=C1O[C@@H]2C[NH2+][C@H]1C2 35050079 171058029 /nfs/dbraw/zinc/05/80/29/171058029.db2.gz WAWSGFGXFSUXIA-IMJSIDKUSA-N 1 2 113.116 -0.726 50 0 ABAALO O=S1(=O)CCC[NH2+]CC1 38343230 171069459 /nfs/dbraw/zinc/06/94/59/171069459.db2.gz MFLNNERJBPIKMN-UHFFFAOYSA-N 1 2 149.215 -0.606 50 0 in-vitro ABAALO COC(=O)[C@@H]1CC[C@H](O)C[NH2+]1 39058108 171072018 /nfs/dbraw/zinc/07/20/18/171072018.db2.gz KKBQWQJVUYTRDO-WDSKDSINSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO Oc1[nH][nH+]cc2nncc1-2 39189490 171077089 /nfs/dbraw/zinc/07/70/89/171077089.db2.gz RBWFEMOYMLQPAV-UHFFFAOYSA-N 1 2 136.114 -0.354 50 0 in-vitro ABAALO O=c1[nH]nc([C@@H]2CCC[NH2+]C2)[nH]1 42040456 171084759 /nfs/dbraw/zinc/08/47/59/171084759.db2.gz XNNBTRBPNMXPCX-RXMQYKEDSA-N 1 2 168.200 -0.435 50 0 in-vitro ABAALO O=c1[nH]nc([C@@H]2CCC[NH2+]2)[nH]1 42040505 171084910 /nfs/dbraw/zinc/08/49/10/171084910.db2.gz IVIHAAAPBFQIIS-BYPYZUCNSA-N 1 2 154.173 -0.478 50 0 ABAALO O=c1[nH]nc([C@H]2CCC[NH2+]2)[nH]1 42040502 171084924 /nfs/dbraw/zinc/08/49/24/171084924.db2.gz IVIHAAAPBFQIIS-SCSAIBSYSA-N 1 2 154.173 -0.478 50 0 ABAALO O=c1[nH]nc([C@H]2CCC[NH2+]C2)[nH]1 42040453 171085093 /nfs/dbraw/zinc/08/50/93/171085093.db2.gz XNNBTRBPNMXPCX-YFKPBYRVSA-N 1 2 168.200 -0.435 50 0 in-vitro ABAALO O=c1[nH]nc([C@@H]2CCCC[NH2+]2)[nH]1 42040508 171085108 /nfs/dbraw/zinc/08/51/08/171085108.db2.gz XRRSVNOIRQNTJD-YFKPBYRVSA-N 1 2 168.200 -0.087 50 0 ABAALO O=c1[nH]nc([C@H]2CCCC[NH2+]2)[nH]1 42040511 171085212 /nfs/dbraw/zinc/08/52/12/171085212.db2.gz XRRSVNOIRQNTJD-RXMQYKEDSA-N 1 2 168.200 -0.087 50 0 ABAALO COC(=O)[C@H]1CC[C@H](O)C[NH2+]1 44136763 171089245 /nfs/dbraw/zinc/08/92/45/171089245.db2.gz KKBQWQJVUYTRDO-NTSWFWBYSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO COC(=O)C1=C(O)CC[N@H+](C)C1 49588700 171094681 /nfs/dbraw/zinc/09/46/81/171094681.db2.gz BKCOINBLEJIZGR-LURJTMIESA-N 1 2 171.196 -0.320 50 0 in-vitro ABAALO COC(=O)C1=C(O)CC[N@@H+](C)C1 49588700 171094683 /nfs/dbraw/zinc/09/46/83/171094683.db2.gz BKCOINBLEJIZGR-LURJTMIESA-N 1 2 171.196 -0.320 50 0 in-vitro ABAALO COC(=O)[C@H]1C[N@H+](C)CCC1=O 49588700 171094685 /nfs/dbraw/zinc/09/46/85/171094685.db2.gz BKCOINBLEJIZGR-LURJTMIESA-N 1 2 171.196 -0.320 50 0 in-vitro ABAALO COC(=O)[C@H]1C[N@@H+](C)CCC1=O 49588700 171094687 /nfs/dbraw/zinc/09/46/87/171094687.db2.gz BKCOINBLEJIZGR-LURJTMIESA-N 1 2 171.196 -0.320 50 0 in-vitro ABAALO COC(=[NH2+])CCO 59842936 171102253 /nfs/dbraw/zinc/10/22/53/171102253.db2.gz UINFHLCQVGLQGV-UHFFFAOYSA-N 1 2 103.121 -0.008 50 0 ABAALO O=c1[nH]nc(CN2CC[NH2+]CC2)o1 70461073 171105747 /nfs/dbraw/zinc/10/57/47/171105747.db2.gz BWEKZWQAYRNHED-UHFFFAOYSA-N 1 2 184.199 -0.820 50 0 ABAALO CN(C)c1[nH+]cc(CO)n1C 69718071 171105775 /nfs/dbraw/zinc/10/57/75/171105775.db2.gz DMCUWLKGTYJBMZ-UHFFFAOYSA-N 1 2 155.201 -0.022 50 0 in-vitro ABAALO COC(=O)[C@@H]1CC[C@@H](O)C[NH2+]1 83962813 171131063 /nfs/dbraw/zinc/13/10/63/171131063.db2.gz KKBQWQJVUYTRDO-RITPCOANSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO C[C@H]1CCS(=O)(=O)CC[NH2+]1 85318291 171131305 /nfs/dbraw/zinc/13/13/05/171131305.db2.gz UQBXDLRTMVKIQE-LURJTMIESA-N 1 2 163.242 -0.217 50 0 in-vitro ABAALO COC(=O)[C@H]1CC[C@@H](O)C[NH2+]1 83962814 171131551 /nfs/dbraw/zinc/13/15/51/171131551.db2.gz KKBQWQJVUYTRDO-PHDIDXHHSA-N 1 2 159.185 -0.728 50 0 in-vitro ABAALO [NH3+]C1=CCC(=O)N1 100473323 171145013 /nfs/dbraw/zinc/14/50/13/171145013.db2.gz KFNWZCSYTNCNHD-UHFFFAOYSA-N 1 2 98.105 -0.694 50 0 ABAALO CN1C(=O)CC[C@@H]([NH3+])C1=O 76575297 171195864 /nfs/dbraw/zinc/19/58/64/171195864.db2.gz PREDVCVMQCMUDT-SCSAIBSYSA-N 1 2 142.158 -0.908 50 0 in-vitro ABAALO CC[C@@H]1C[N@@H+]([C@H](C)C(N)=O)CCO1 252455782 344898112 /nfs/dbraw/zinc/89/81/12/344898112.db2.gz YCKFZAGWFMGPKC-HTQZYQBOSA-N 1 2 186.255 -0.029 50 0 ABAALO CC[C@@H]1C[N@H+]([C@H](C)C(N)=O)CCO1 252455782 344898114 /nfs/dbraw/zinc/89/81/14/344898114.db2.gz YCKFZAGWFMGPKC-HTQZYQBOSA-N 1 2 186.255 -0.029 50 0 ABAALO C[C@@H]1CCS(=O)(=O)CC[NH2+]1 85318290 351653183 /nfs/dbraw/zinc/65/31/83/351653183.db2.gz UQBXDLRTMVKIQE-ZCFIWIBFSA-N 1 2 163.242 -0.217 50 0 in-vitro ABAALO CCOC(=O)c1nc2n(n1)CC[NH2+]C2 95698600 325612525 /nfs/dbraw/zinc/61/25/25/325612525.db2.gz BVFLUANJWRSBEV-UHFFFAOYSA-N 1 2 196.210 -0.442 50 0 in-vitro ABAALO Cc1nc(N)c(CO)c[nH+]1 895559 342941499 /nfs/dbraw/zinc/94/14/99/342941499.db2.gz VUTBELPREDJDDH-UHFFFAOYSA-N 1 2 139.158 -0.140 50 0 in-vivo,metabolite ABAALO Cc1nc(N(C)C)nc(N)[nH+]1 76646 342925855 /nfs/dbraw/zinc/92/58/55/342925855.db2.gz DUAYDERMVQWIJD-UHFFFAOYSA-N 1 2 153.189 -0.172 50 0 in-vitro ABAALO Cc1nc(N)nc(N(C)C)[nH+]1 76646 342925856 /nfs/dbraw/zinc/92/58/56/342925856.db2.gz DUAYDERMVQWIJD-UHFFFAOYSA-N 1 2 153.189 -0.172 50 0 in-vitro ABAALO Cc1cc(C)n2c(=O)[nH][n+](C)c2n1 387699 342935699 /nfs/dbraw/zinc/93/56/99/342935699.db2.gz WQIDPOHXXOJMFR-UHFFFAOYSA-O 1 2 179.203 -0.124 50 0 ABAALO CN(C)C(=O)Cn1cc[nH+]c1 492312 342939956 /nfs/dbraw/zinc/93/99/56/342939956.db2.gz YBBYEOHQBDWFQR-UHFFFAOYSA-N 1 2 153.185 -0.029 50 0 ABAALO CC1(C)N[NH+]=C(N)SC1=O 4863131 342996500 /nfs/dbraw/zinc/99/65/00/342996500.db2.gz WFTIEGRJNUZOAD-UHFFFAOYSA-N 1 2 159.214 -0.142 50 0 ABAALO C[N@@H+]1CCC(=O)C1 5966305 343010821 /nfs/dbraw/zinc/01/08/21/343010821.db2.gz SLPUTJFVMJPMKV-UHFFFAOYSA-N 1 2 99.133 -0.109 50 0 in-vitro ABAALO C[N@H+]1CCC(=O)C1 5966305 343010823 /nfs/dbraw/zinc/01/08/23/343010823.db2.gz SLPUTJFVMJPMKV-UHFFFAOYSA-N 1 2 99.133 -0.109 50 0 in-vitro ABAALO CCN1C(=S)N=C(C(N)=O)C1[NH3+] 8783122 343021101 /nfs/dbraw/zinc/02/11/01/343021101.db2.gz PPIFKXPROSPOBW-UHFFFAOYSA-N 1 2 186.240 -0.127 50 0 ABAALO C[C@H]1C[NH+](CC(N)=O)C[C@H](C)O1 14194924 343038201 /nfs/dbraw/zinc/03/82/01/343038201.db2.gz QGNKMYCVNFQBOD-BQBZGAKWSA-N 1 2 172.228 -0.419 50 0 ABAALO C[C@H]1C[N@H+](CC(N)=O)C[C@@H](C)O1 14194923 343038236 /nfs/dbraw/zinc/03/82/36/343038236.db2.gz QGNKMYCVNFQBOD-KNVOCYPGSA-N 1 2 172.228 -0.419 50 0 ABAALO C[C@H]1C[N@@H+](CC(N)=O)C[C@@H](C)O1 14194923 343038239 /nfs/dbraw/zinc/03/82/39/343038239.db2.gz QGNKMYCVNFQBOD-KNVOCYPGSA-N 1 2 172.228 -0.419 50 0 ABAALO C[N@@H+]1CCC(=O)[C@@H](CCO)C1 19088815 343049676 /nfs/dbraw/zinc/04/96/76/343049676.db2.gz HJYNMCPPXMFGLQ-ZETCQYMHSA-N 1 2 157.213 -0.110 50 0 in-vitro ABAALO C[N@H+]1CCC(=O)[C@@H](CCO)C1 19088815 343049677 /nfs/dbraw/zinc/04/96/77/343049677.db2.gz HJYNMCPPXMFGLQ-ZETCQYMHSA-N 1 2 157.213 -0.110 50 0 in-vitro ABAALO C[N@@H+]1CCC(=O)[C@H](CCO)C1 19088818 343049739 /nfs/dbraw/zinc/04/97/39/343049739.db2.gz HJYNMCPPXMFGLQ-SSDOTTSWSA-N 1 2 157.213 -0.110 50 0 in-vitro ABAALO C[N@H+]1CCC(=O)[C@H](CCO)C1 19088818 343049742 /nfs/dbraw/zinc/04/97/42/343049742.db2.gz HJYNMCPPXMFGLQ-SSDOTTSWSA-N 1 2 157.213 -0.110 50 0 in-vitro ABAALO C[NH+]1CCN(S(C)(=O)=O)CC1 19973452 343065733 /nfs/dbraw/zinc/06/57/33/343065733.db2.gz YDOGEBDDNZDNJY-UHFFFAOYSA-N 1 2 178.257 -0.807 50 0 ABAALO CN(C)c1cc(N)[nH+]c(N)n1 25491225 343086353 /nfs/dbraw/zinc/08/63/53/343086353.db2.gz GKMMQUTWKHZKMT-UHFFFAOYSA-N 1 2 153.189 -0.293 50 0 in-vitro ABAALO CN(C)c1cc(N)nc(N)[nH+]1 25491225 343086354 /nfs/dbraw/zinc/08/63/54/343086354.db2.gz GKMMQUTWKHZKMT-UHFFFAOYSA-N 1 2 153.189 -0.293 50 0 in-vitro ABAALO C[N@@H+]1CCOC1 31574794 343093705 /nfs/dbraw/zinc/09/37/05/343093705.db2.gz FNKSTXGVEUSZJJ-UHFFFAOYSA-N 1 2 87.122 -0.094 50 0 ABAALO C[N@H+]1CCOC1 31574794 343093706 /nfs/dbraw/zinc/09/37/06/343093706.db2.gz FNKSTXGVEUSZJJ-UHFFFAOYSA-N 1 2 87.122 -0.094 50 0 ABAALO NC(=O)C=Cc1c[nH]c[nH+]1 33840534 343106869 /nfs/dbraw/zinc/10/68/69/343106869.db2.gz CKJRUPKSMAKXNR-OWOJBTEDSA-N 1 2 137.142 -0.092 50 0 ABAALO C[N@@H+]1CCNC(=O)C1 34129365 343111321 /nfs/dbraw/zinc/11/13/21/343111321.db2.gz KVIZTDNKHOCNAM-UHFFFAOYSA-N 1 2 114.148 -0.952 50 0 in-vitro ABAALO C[N@H+]1CCNC(=O)C1 34129365 343111322 /nfs/dbraw/zinc/11/13/22/343111322.db2.gz KVIZTDNKHOCNAM-UHFFFAOYSA-N 1 2 114.148 -0.952 50 0 in-vitro ABAALO CC1=NNC(=O)C1CC[NH3+] 34676241 343124394 /nfs/dbraw/zinc/12/43/94/343124394.db2.gz GTTHJSHNPZUIAV-UHFFFAOYSA-N 1 2 141.174 -0.075 50 0 in-vitro ABAALO C[NH2+]CC(=O)OC 34781262 343125066 /nfs/dbraw/zinc/12/50/66/343125066.db2.gz VXGABWCSZZWXPC-UHFFFAOYSA-N 1 2 103.121 -0.621 50 0 in-vitro ABAALO C[NH+](C)CCCN1C(=O)NC(=O)C1=O 36927271 343154829 /nfs/dbraw/zinc/15/48/29/343154829.db2.gz ULBHAMCSYGFWHU-UHFFFAOYSA-N 1 2 199.210 -0.984 50 0 in-vitro ABAALO C[NH2+]C1(C(=O)OC)CCOCC1 37447723 343168611 /nfs/dbraw/zinc/16/86/11/343168611.db2.gz MZFPHZXVWPNGET-UHFFFAOYSA-N 1 2 173.212 -0.072 50 0 ABAALO C[N@@H+]1CC[C@H](Cn2nn[nH]c2=S)C1 37485241 343171291 /nfs/dbraw/zinc/17/12/91/343171291.db2.gz BOABXJJNDIKUDM-LURJTMIESA-N 1 2 199.283 -0.087 50 0 in-vitro ABAALO C[N@H+]1CC[C@H](Cn2nn[nH]c2=S)C1 37485241 343171293 /nfs/dbraw/zinc/17/12/93/343171293.db2.gz BOABXJJNDIKUDM-LURJTMIESA-N 1 2 199.283 -0.087 50 0 in-vitro ABAALO C[N@@H+]1CC[C@@H](Cn2nn[nH]c2=S)C1 37485242 343171393 /nfs/dbraw/zinc/17/13/93/343171393.db2.gz BOABXJJNDIKUDM-ZCFIWIBFSA-N 1 2 199.283 -0.087 50 0 in-vitro ABAALO C[N@H+]1CC[C@@H](Cn2nn[nH]c2=S)C1 37485242 343171394 /nfs/dbraw/zinc/17/13/94/343171394.db2.gz BOABXJJNDIKUDM-ZCFIWIBFSA-N 1 2 199.283 -0.087 50 0 in-vitro ABAALO C[C@H]1[NH2+]CN(C)C1=O 39291563 343210048 /nfs/dbraw/zinc/21/00/48/343210048.db2.gz VPZBJFGUILDYED-SCSAIBSYSA-N 1 2 114.148 -0.606 50 0 in-vitro ABAALO CC(C)OCC[N@@H+]1CCNC(=O)C1 39990586 343214684 /nfs/dbraw/zinc/21/46/84/343214684.db2.gz ZJVPSIIVIGHLQH-UHFFFAOYSA-N 1 2 186.255 -0.157 50 0 ABAALO CC(C)OCC[N@H+]1CCNC(=O)C1 39990586 343214685 /nfs/dbraw/zinc/21/46/85/343214685.db2.gz ZJVPSIIVIGHLQH-UHFFFAOYSA-N 1 2 186.255 -0.157 50 0 ABAALO C[C@H]([NH3+])c1n[nH]c(=O)[nH]1 42040496 343236965 /nfs/dbraw/zinc/23/69/65/343236965.db2.gz PBKRNEMONDWDIV-REOHCLBHSA-N 1 2 128.135 -0.470 50 0 in-vitro ABAALO C[C@H]([NH3+])c1ncn[nH]1 42041018 343237506 /nfs/dbraw/zinc/23/75/06/343237506.db2.gz IMLWJUNNDJGOPB-VKHMYHEASA-N 1 2 112.136 -0.176 50 0 in-vitro ABAALO COc1nccnc1C(N)=[NH2+] 54380465 343322817 /nfs/dbraw/zinc/32/28/17/343322817.db2.gz ZUEQLOKLSTUHKE-UHFFFAOYSA-N 1 2 152.157 -0.231 50 0 ABAALO CC[C@@H]1C[N@H+](CC(N)=O)CCO1 55481807 343336313 /nfs/dbraw/zinc/33/63/13/343336313.db2.gz GMIXQSYWMPDTOT-SSDOTTSWSA-N 1 2 172.228 -0.418 50 0 ABAALO CC[C@@H]1C[N@@H+](CC(N)=O)CCO1 55481807 343336315 /nfs/dbraw/zinc/33/63/15/343336315.db2.gz GMIXQSYWMPDTOT-SSDOTTSWSA-N 1 2 172.228 -0.418 50 0 ABAALO CN(C)[NH3+] 59447665 343345157 /nfs/dbraw/zinc/34/51/57/343345157.db2.gz RHUYHJGZWVXEHW-UHFFFAOYSA-N 1 2 60.100 -0.578 50 0 in-vitro ABAALO CC[C@@H]1C[N@@H+]([C@@H](C)C(N)=O)CCO1 63245304 343406518 /nfs/dbraw/zinc/40/65/18/343406518.db2.gz YCKFZAGWFMGPKC-JGVFFNPUSA-N 1 2 186.255 -0.029 50 0 ABAALO CC[C@@H]1C[N@H+]([C@@H](C)C(N)=O)CCO1 63245304 343406521 /nfs/dbraw/zinc/40/65/21/343406521.db2.gz YCKFZAGWFMGPKC-JGVFFNPUSA-N 1 2 186.255 -0.029 50 0 ABAALO CC[C@H]1C[N@@H+]([C@@H](C)C(N)=O)CCO1 63245305 343406810 /nfs/dbraw/zinc/40/68/10/343406810.db2.gz YCKFZAGWFMGPKC-YUMQZZPRSA-N 1 2 186.255 -0.029 50 0 ABAALO CC[C@H]1C[N@H+]([C@@H](C)C(N)=O)CCO1 63245305 343406812 /nfs/dbraw/zinc/40/68/12/343406812.db2.gz YCKFZAGWFMGPKC-YUMQZZPRSA-N 1 2 186.255 -0.029 50 0 ABAALO C[C@H]1COCC[N@@H+]1CC(=O)N1CCC1 69416046 343425294 /nfs/dbraw/zinc/42/52/94/343425294.db2.gz SZOPNZRPKYLGPJ-VIFPVBQESA-N 1 2 198.266 -0.061 50 0 ABAALO C[C@H]1COCC[N@H+]1CC(=O)N1CCC1 69416046 343425295 /nfs/dbraw/zinc/42/52/95/343425295.db2.gz SZOPNZRPKYLGPJ-VIFPVBQESA-N 1 2 198.266 -0.061 50 0 ABAALO CCCC[NH2+][C@@H](CO)C(=O)OC 72233192 343567420 /nfs/dbraw/zinc/56/74/20/343567420.db2.gz BUQKHANPWBLODU-ZETCQYMHSA-N 1 2 175.228 -0.090 50 0 ABAALO Cc1nc2n(c1C(N)=O)CC[NH2+]C2 72233249 343567656 /nfs/dbraw/zinc/56/76/56/343567656.db2.gz AHYOLXZFFCABEQ-UHFFFAOYSA-N 1 2 180.211 -0.606 50 0 ABAALO C[C@H]1CN(S(C)(=O)=O)CC[N@@H+]1C 74755338 343573881 /nfs/dbraw/zinc/57/38/81/343573881.db2.gz BIEZWRIBEBICOL-ZETCQYMHSA-N 1 2 192.284 -0.418 50 0 ABAALO C[C@H]1CN(S(C)(=O)=O)CC[N@H+]1C 74755338 343573886 /nfs/dbraw/zinc/57/38/86/343573886.db2.gz BIEZWRIBEBICOL-ZETCQYMHSA-N 1 2 192.284 -0.418 50 0 ABAALO Cc1[nH]c(C(N)=O)c[nH+]1 78724808 343584472 /nfs/dbraw/zinc/58/44/72/343584472.db2.gz NIROLOZHKYDXJK-UHFFFAOYSA-N 1 2 125.131 -0.183 50 0 ABAALO C[N@@H+]1C[C@H]2NCCO[C@@H]2C1 82409633 343602318 /nfs/dbraw/zinc/60/23/18/343602318.db2.gz HBQXTZXLQBSTCJ-RNFRBKRXSA-N 1 2 142.202 -0.711 50 0 ABAALO C[N@H+]1C[C@H]2NCCO[C@@H]2C1 82409633 343602320 /nfs/dbraw/zinc/60/23/20/343602320.db2.gz HBQXTZXLQBSTCJ-RNFRBKRXSA-N 1 2 142.202 -0.711 50 0 ABAALO Cn1[nH]c(C[NH3+])cc1=O 82411329 343603090 /nfs/dbraw/zinc/60/30/90/343603090.db2.gz WHYARFURQHZIJX-UHFFFAOYSA-N 1 2 127.147 -0.837 50 0 in-vitro ABAALO C[N@@H+]1C[C@@H]2NCCO[C@@H]2C1 82413757 343603140 /nfs/dbraw/zinc/60/31/40/343603140.db2.gz HBQXTZXLQBSTCJ-NKWVEPMBSA-N 1 2 142.202 -0.711 50 0 ABAALO C[N@H+]1C[C@@H]2NCCO[C@@H]2C1 82413757 343603143 /nfs/dbraw/zinc/60/31/43/343603143.db2.gz HBQXTZXLQBSTCJ-NKWVEPMBSA-N 1 2 142.202 -0.711 50 0 ABAALO NC(=[NH2+])c1cocn1 84290184 343633832 /nfs/dbraw/zinc/63/38/32/343633832.db2.gz RYJYRCLEAAGNMP-UHFFFAOYSA-N 1 2 111.104 -0.041 50 0 ABAALO COC(=O)C[NH2+]C1CC(O)C1 84444021 343637165 /nfs/dbraw/zinc/63/71/65/343637165.db2.gz ODPKOWCPQCMIGX-UHFFFAOYSA-N 1 2 159.185 -0.728 50 0 ABAALO C[C@H]1CC[NH2+]CCS1(=O)=O 85344347 343642625 /nfs/dbraw/zinc/64/26/25/343642625.db2.gz JQCHVWUZNIIXGG-LURJTMIESA-N 1 2 163.242 -0.217 50 0 in-vitro ABAALO CN([NH3+])C1CC1 87100486 343657833 /nfs/dbraw/zinc/65/78/33/343657833.db2.gz JYQKJYDDOGBPOA-UHFFFAOYSA-N 1 2 86.138 -0.046 50 0 in-vitro ABAALO CN(CCO)c1cc(N)nc[nH+]1 87808574 343665224 /nfs/dbraw/zinc/66/52/24/343665224.db2.gz CLLYPIMBHAAFDT-UHFFFAOYSA-N 1 2 168.200 -0.513 50 0 ABAALO Cc1cc(N)nc(CCO)[nH+]1 95726828 343686080 /nfs/dbraw/zinc/68/60/80/343686080.db2.gz HXASNLLLBIAPDX-UHFFFAOYSA-N 1 2 153.185 -0.098 50 0 ABAALO C[NH+](C)CCN1C(=O)NC(=O)C1=O 96111312 343694956 /nfs/dbraw/zinc/69/49/56/343694956.db2.gz NGOVCUVVUDBLMX-UHFFFAOYSA-N 1 2 185.183 -0.533 50 0 ABAALO CN(C)C(=[NH2+])Nc1nc(O)cc(=O)[nH]1 104089758 343728513 /nfs/dbraw/zinc/72/85/13/343728513.db2.gz CRTDEFWXFIUCAE-UHFFFAOYSA-N 1 2 197.198 -0.204 50 0 ABAALO Cc1[nH]n(C)c(=O)c1C[NH3+] 106166998 343737656 /nfs/dbraw/zinc/73/76/56/343737656.db2.gz ZETVNANHMKCPBQ-UHFFFAOYSA-N 1 2 141.174 -0.107 50 0 ABAALO CC1=NN(C)C(=O)C1C[NH3+] 106166998 343737658 /nfs/dbraw/zinc/73/76/58/343737658.db2.gz ZETVNANHMKCPBQ-UHFFFAOYSA-N 1 2 141.174 -0.107 50 0 ABAALO COC(=O)C[C@@H]1C[N@H+](C)CCN1C 108298857 343751888 /nfs/dbraw/zinc/75/18/88/343751888.db2.gz XLMYHYKCLLWTGH-MRVPVSSYSA-N 1 2 186.255 -0.205 50 0 ABAALO COC(=O)C[C@@H]1C[N@@H+](C)CCN1C 108298857 343751890 /nfs/dbraw/zinc/75/18/90/343751890.db2.gz XLMYHYKCLLWTGH-MRVPVSSYSA-N 1 2 186.255 -0.205 50 0 ABAALO Cc1[nH]c(CO)c(CO)[nH+]1 137552331 343986474 /nfs/dbraw/zinc/98/64/74/343986474.db2.gz CIZIDJCTTRZYBO-UHFFFAOYSA-N 1 2 142.158 -0.297 50 0 ABAALO N=S1(=O)CC[NH2+]CC1 143220915 344017859 /nfs/dbraw/zinc/01/78/59/344017859.db2.gz LVKJUNIPYABARM-UHFFFAOYSA-N 1 2 134.204 -0.364 50 0 in-vitro ABAALO COC(=O)C[C@H]1C[N@H+](C)CCN1C 144689232 344028907 /nfs/dbraw/zinc/02/89/07/344028907.db2.gz XLMYHYKCLLWTGH-QMMMGPOBSA-N 1 2 186.255 -0.205 50 0 ABAALO COC(=O)C[C@H]1C[N@@H+](C)CCN1C 144689232 344028909 /nfs/dbraw/zinc/02/89/09/344028909.db2.gz XLMYHYKCLLWTGH-QMMMGPOBSA-N 1 2 186.255 -0.205 50 0 ABAALO Oc1cnn(CC[NH+]2CCOCC2)c1 222179416 344449973 /nfs/dbraw/zinc/44/99/73/344449973.db2.gz IXUUZONGLHRBQE-UHFFFAOYSA-N 1 2 197.238 -0.079 50 0 ABAALO OC1(O)CC[NH2+]CC1(F)F 222463981 344452326 /nfs/dbraw/zinc/45/23/26/344452326.db2.gz FSQXULFXZKQFSU-UHFFFAOYSA-N 1 2 153.128 -0.704 50 0 ABAALO NC(=O)c1coc(C[NH3+])n1 224620614 344470745 /nfs/dbraw/zinc/47/07/45/344470745.db2.gz QPEFAINKYLHDCC-UHFFFAOYSA-N 1 2 141.130 -0.768 50 0 ABAALO [NH3+]C1CCN(c2n[nH]c(=O)[nH]2)CC1 227290889 344527698 /nfs/dbraw/zinc/52/76/98/344527698.db2.gz QQJKCXROQBSSTL-UHFFFAOYSA-N 1 2 183.215 -0.562 50 0 ABAALO C[N@H+]1C[C@@H]2OCCN[C@@H]2C1 250588837 344837019 /nfs/dbraw/zinc/83/70/19/344837019.db2.gz HBQXTZXLQBSTCJ-RQJHMYQMSA-N 1 2 142.202 -0.711 50 0 ABAALO CC[C@H]1C[N@@H+]([C@H](C)C(N)=O)CCO1 252455783 344897997 /nfs/dbraw/zinc/89/79/97/344897997.db2.gz YCKFZAGWFMGPKC-SFYZADRCSA-N 1 2 186.255 -0.029 50 0 ABAALO CC[C@H]1C[N@H+]([C@H](C)C(N)=O)CCO1 252455783 344897999 /nfs/dbraw/zinc/89/79/99/344897999.db2.gz YCKFZAGWFMGPKC-SFYZADRCSA-N 1 2 186.255 -0.029 50 0 ABAALO O=C1C[NH2+]C2CC(C2)O1 601014813 346919501 /nfs/dbraw/zinc/91/95/01/346919501.db2.gz ROCBAJODNHFTGR-UHFFFAOYSA-N 1 2 127.143 -0.336 50 0 ABAALO c1cn(-c2ccc3nnnn3n2)c[nH+]1 110741 351270535 /nfs/dbraw/zinc/27/05/35/351270535.db2.gz SFJQZDUPHQCPCL-UHFFFAOYSA-N 1 2 187.166 -0.295 50 0 ABAALO OCC[NH+]1CC1 1681819 351294153 /nfs/dbraw/zinc/29/41/53/351294153.db2.gz VYONOYYDEFODAJ-UHFFFAOYSA-N 1 2 87.122 -0.706 50 0 in-vitro ABAALO OCC[N@@H+]1CCOC1 1846868 351300196 /nfs/dbraw/zinc/30/01/96/351300196.db2.gz UPIKAIAOTXEAAZ-UHFFFAOYSA-N 1 2 117.148 -0.732 50 0 ABAALO OCC[N@H+]1CCOC1 1846868 351300197 /nfs/dbraw/zinc/30/01/97/351300197.db2.gz UPIKAIAOTXEAAZ-UHFFFAOYSA-N 1 2 117.148 -0.732 50 0 ABAALO C[C@@]([NH3+])(Cc1c[nH+]c[nH]1)C(=O)[O-] 2516130 351307845 /nfs/dbraw/zinc/30/78/45/351307845.db2.gz HRRYYCWYCMJNGA-SSDOTTSWSA-N 1 2 169.184 -0.246 50 0 in-vitro ABAALO OCc1[nH]cc[nH+]1 2509361 351307990 /nfs/dbraw/zinc/30/79/90/351307990.db2.gz ZOMATQMEHRJKLO-UHFFFAOYSA-N 1 2 98.105 -0.098 50 0 in-vitro ABAALO c1nnc2n1CC[NH2+]C2 2527457 351309245 /nfs/dbraw/zinc/30/92/45/351309245.db2.gz UMEIYBJBGZKZOS-UHFFFAOYSA-N 1 2 124.147 -0.619 50 0 in-vitro ABAALO OCc1c[nH]c[nH+]1 3861563 351322110 /nfs/dbraw/zinc/32/21/10/351322110.db2.gz QDYTUZCWBJRHKK-UHFFFAOYSA-N 1 2 98.105 -0.098 50 0 in-vitro ABAALO OCc1c[nH+]c[nH]1 3861563 351322113 /nfs/dbraw/zinc/32/21/13/351322113.db2.gz QDYTUZCWBJRHKK-UHFFFAOYSA-N 1 2 98.105 -0.098 50 0 in-vitro ABAALO OCCc1c[nH]c[nH+]1 4533393 351330110 /nfs/dbraw/zinc/33/01/10/351330110.db2.gz HEEACTTWORLLPM-UHFFFAOYSA-N 1 2 112.132 -0.056 50 0 in-vitro ABAALO OCCc1c[nH+]c[nH]1 4533393 351330113 /nfs/dbraw/zinc/33/01/13/351330113.db2.gz HEEACTTWORLLPM-UHFFFAOYSA-N 1 2 112.132 -0.056 50 0 in-vitro ABAALO C[C@]([NH3+])(Cc1c[nH+]c[nH]1)C(=O)[O-] 4899498 351335388 /nfs/dbraw/zinc/33/53/88/351335388.db2.gz HRRYYCWYCMJNGA-ZETCQYMHSA-N 1 2 169.184 -0.246 50 0 in-vitro ABAALO c1nc(-n2cc[nH+]c2)n[nH]1 5819380 351347458 /nfs/dbraw/zinc/34/74/58/351347458.db2.gz WHPWNKGOWDUJOY-UHFFFAOYSA-N 1 2 135.130 -0.010 50 0 ABAALO OCCn1cc[nH+]c1 8294942 351354710 /nfs/dbraw/zinc/35/47/10/351354710.db2.gz AMSDWLOANMAILF-UHFFFAOYSA-N 1 2 112.132 -0.125 50 0 in-vitro ABAALO OCn1cc[nH+]c1 12957939 351367941 /nfs/dbraw/zinc/36/79/41/351367941.db2.gz XPPVBKJELBDMMR-UHFFFAOYSA-N 1 2 98.105 -0.167 50 0 ABAALO C[C@@H]1C[NH+](CC(N)=O)C[C@@H](C)O1 14194921 351372440 /nfs/dbraw/zinc/37/24/40/351372440.db2.gz QGNKMYCVNFQBOD-RNFRBKRXSA-N 1 2 172.228 -0.419 50 0 ABAALO OCCc1cc([C@@H]2C[NH2+]CCO2)n[nH]1 19686687 351393289 /nfs/dbraw/zinc/39/32/89/351393289.db2.gz BLVRYEXWEHEMQL-VIFPVBQESA-N 1 2 197.238 -0.395 50 0 ABAALO OCCc1cc([C@H]2C[NH2+]CCO2)n[nH]1 19686689 351393327 /nfs/dbraw/zinc/39/33/27/351393327.db2.gz BLVRYEXWEHEMQL-SECBINFHSA-N 1 2 197.238 -0.395 50 0 ABAALO OCCOCC[NH+]1CCOCC1 20247297 351403141 /nfs/dbraw/zinc/40/31/41/351403141.db2.gz BLIMWOGCOCPQEU-UHFFFAOYSA-N 1 2 175.228 -0.673 50 0 in-vitro ABAALO O=c1ccnc2n1CC[NH2+]C2 20941352 351407553 /nfs/dbraw/zinc/40/75/53/351407553.db2.gz HEUHUHDDCRGEMG-UHFFFAOYSA-N 1 2 151.169 -0.654 50 0 ABAALO c1nc2n(n1)CC[NH2+]C2 26894602 351420625 /nfs/dbraw/zinc/42/06/25/351420625.db2.gz DXJKRLHHCGXHMB-UHFFFAOYSA-N 1 2 124.147 -0.619 50 0 in-vitro ABAALO CN1C(=O)CC[C@H]([NH3+])C1=O 31992812 351424392 /nfs/dbraw/zinc/42/43/92/351424392.db2.gz PREDVCVMQCMUDT-BYPYZUCNSA-N 1 2 142.158 -0.908 50 0 in-vitro ABAALO OC[C@@H](O)Cn1cc[nH+]c1 33506244 351431555 /nfs/dbraw/zinc/43/15/55/351431555.db2.gz RHLDLEHHTWLRFG-LURJTMIESA-N 1 2 142.158 -0.764 50 0 ABAALO OC[C@H](O)Cn1cc[nH+]c1 33506245 351431695 /nfs/dbraw/zinc/43/16/95/351431695.db2.gz RHLDLEHHTWLRFG-ZCFIWIBFSA-N 1 2 142.158 -0.764 50 0 ABAALO OCC[NH2+]Cc1ccn[nH]1 36900300 351460274 /nfs/dbraw/zinc/46/02/74/351460274.db2.gz SBWCCAMNIQYGSN-UHFFFAOYSA-N 1 2 141.174 -0.508 50 0 ABAALO OCC[NH2+]CC(F)F 37755880 351473945 /nfs/dbraw/zinc/47/39/45/351473945.db2.gz PJRBDIUVNRUBAI-UHFFFAOYSA-N 1 2 125.118 -0.167 50 0 in-vitro ABAALO C[C@@H]1[NH2+]CN(C)C1=O 39291565 351500984 /nfs/dbraw/zinc/50/09/84/351500984.db2.gz VPZBJFGUILDYED-BYPYZUCNSA-N 1 2 114.148 -0.606 50 0 in-vitro ABAALO CN(C)c1nccc(NN)[nH+]1 40539399 351508742 /nfs/dbraw/zinc/50/87/42/351508742.db2.gz CGOYNHYFMFQYFD-UHFFFAOYSA-N 1 2 153.189 -0.172 50 0 ABAALO OCCN(CCO)c1cccc[nH+]1 40764664 351511491 /nfs/dbraw/zinc/51/14/91/351511491.db2.gz RCGPCAHTFZDNGJ-UHFFFAOYSA-N 1 2 182.223 -0.127 50 0 in-vitro ABAALO CC(C)([NH3+])c1ncn[nH]1 42040823 351520198 /nfs/dbraw/zinc/52/01/98/351520198.db2.gz RLJVJOHKWIRKKJ-UHFFFAOYSA-N 1 2 126.163 -0.002 50 0 ABAALO c1nnc([C@H]2C[NH2+]CCO2)[nH]1 43705485 351532969 /nfs/dbraw/zinc/53/29/69/351532969.db2.gz QUQCKLZVKOXQBI-RXMQYKEDSA-N 1 2 154.173 -0.534 50 0 ABAALO c1nnc([C@@H]2C[NH2+]CCO2)[nH]1 43705484 351533698 /nfs/dbraw/zinc/53/36/98/351533698.db2.gz QUQCKLZVKOXQBI-YFKPBYRVSA-N 1 2 154.173 -0.534 50 0 ABAALO CCS(=O)(=O)CC[NH+](C)C 45069192 351542102 /nfs/dbraw/zinc/54/21/02/351542102.db2.gz CYMXYFVSGCPHHS-UHFFFAOYSA-N 1 2 165.258 -0.017 50 0 ABAALO C[C@@H]1COCC[N@@H+]1CC(=O)N1CCC1 69416045 351597621 /nfs/dbraw/zinc/59/76/21/351597621.db2.gz SZOPNZRPKYLGPJ-SECBINFHSA-N 1 2 198.266 -0.061 50 0 ABAALO C[C@@H]1COCC[N@H+]1CC(=O)N1CCC1 69416045 351597624 /nfs/dbraw/zinc/59/76/24/351597624.db2.gz SZOPNZRPKYLGPJ-SECBINFHSA-N 1 2 198.266 -0.061 50 0 ABAALO CC(C)([NH3+])c1cnn[nH]1 69680273 351598839 /nfs/dbraw/zinc/59/88/39/351598839.db2.gz LWZQTTFPSLUYQX-UHFFFAOYSA-N 1 2 126.163 -0.002 50 0 ABAALO C[C@@H]1CN(S(C)(=O)=O)CC[N@@H+]1C 74755337 351623032 /nfs/dbraw/zinc/62/30/32/351623032.db2.gz BIEZWRIBEBICOL-SSDOTTSWSA-N 1 2 192.284 -0.418 50 0 ABAALO C[C@@H]1CN(S(C)(=O)=O)CC[N@H+]1C 74755337 351623035 /nfs/dbraw/zinc/62/30/35/351623035.db2.gz BIEZWRIBEBICOL-SSDOTTSWSA-N 1 2 192.284 -0.418 50 0 ABAALO O[C@@H]1CC[NH2+]CC1(F)F 79065795 351629320 /nfs/dbraw/zinc/62/93/20/351629320.db2.gz JUQGDOXIAAIQGK-SCSAIBSYSA-N 1 2 137.129 -0.024 50 0 in-vitro ABAALO O[C@H]1CC[NH2+]CC1(F)F 79065805 351630336 /nfs/dbraw/zinc/63/03/36/351630336.db2.gz JUQGDOXIAAIQGK-BYPYZUCNSA-N 1 2 137.129 -0.024 50 0 in-vitro ABAALO C[C@@H]1C[NH2+]CCS(=O)(=O)C1 85340076 351653813 /nfs/dbraw/zinc/65/38/13/351653813.db2.gz SWFXCCQJMZYZOW-ZCFIWIBFSA-N 1 2 163.242 -0.360 50 0 in-vitro ABAALO C[C@@H]1CC[NH2+]CCS1(=O)=O 85344345 351654171 /nfs/dbraw/zinc/65/41/71/351654171.db2.gz JQCHVWUZNIIXGG-ZCFIWIBFSA-N 1 2 163.242 -0.217 50 0 in-vitro ABAALO CC[NH2+][C@H](C(=O)OC)[C@@H](C)O 238261681 351819593 /nfs/dbraw/zinc/81/95/93/351819593.db2.gz DMECLSVIFYXWID-RITPCOANSA-N 1 2 161.201 -0.482 50 0 ABAALO NNc1ncc2c([nH+]1)CCOC2 238589118 351822696 /nfs/dbraw/zinc/82/26/96/351822696.db2.gz DJJPMYQZOZZSCC-UHFFFAOYSA-N 1 2 166.184 -0.165 50 0 ABAALO CN(C)c1nc[nH+]c2c1NC(=O)CN2 408525996 352157754 /nfs/dbraw/zinc/15/77/54/352157754.db2.gz PWFBBRPPSRBSMC-UHFFFAOYSA-N 1 2 193.210 -0.093 50 0 ABAALO CN(C)c1[nH+]cnc2c1NC(=O)CN2 408525996 352157756 /nfs/dbraw/zinc/15/77/56/352157756.db2.gz PWFBBRPPSRBSMC-UHFFFAOYSA-N 1 2 193.210 -0.093 50 0 ABAALO COC1=[NH+]CCS(=O)(=O)CC1 536947999 352188872 /nfs/dbraw/zinc/18/88/72/352188872.db2.gz YEZRLTXFNFURLT-UHFFFAOYSA-N 1 2 177.225 -0.150 50 0 ABAALO Cc1c(C(=[NH2+])NO)c(=O)[nH]c(=O)n1C 536952557 352191376 /nfs/dbraw/zinc/19/13/76/352191376.db2.gz COJDTQTTYCXDGX-UHFFFAOYSA-N 1 2 198.182 -0.902 50 0 in-vitro ABAALO CC12CN3C[NH+](C1)CC(C)(C3)C2O 19320233 371625105 /nfs/dbraw/zinc/62/51/05/371625105.db2.gz KOBIRHDGYNOJKV-UHFFFAOYSA-N 1 2 182.267 -0.038 50 0 biogenic ABAALO O[C@H]1C=CNC=[NH+]1 86003035 371651368 /nfs/dbraw/zinc/65/13/68/371651368.db2.gz KEOROQRFISMXCH-BYPYZUCNSA-N 1 2 98.105 -0.550 50 0 ABAALO O[C@@H]1C=CNC=[NH+]1 86003029 371651961 /nfs/dbraw/zinc/65/19/61/371651961.db2.gz KEOROQRFISMXCH-SCSAIBSYSA-N 1 2 98.105 -0.550 50 0 ABAALO COC(=O)[C@H]1[NH2+]CC12CCOCC2 521398688 410047231 /nfs/dbraw/zinc/04/72/31/410047231.db2.gz ARBGMWHLVHNLBB-SSDOTTSWSA-N 1 2 185.223 -0.072 50 0 ABAALO COC(=O)[C@@H]1[NH2+]CC12CCOCC2 521398689 410047579 /nfs/dbraw/zinc/04/75/79/410047579.db2.gz ARBGMWHLVHNLBB-ZETCQYMHSA-N 1 2 185.223 -0.072 50 0 ABAALO CCOCc1nnc(C[NH3+])[nH]1 84065229 573756249 /nfs/dbraw/zinc/75/62/49/573756249.db2.gz LDKOPBPEGJVCSV-UHFFFAOYSA-N 1 2 156.189 -0.200 50 0 ABAALO Cc1nc2n(n1)CCC(=[NH2+])N2 238540843 573866974 /nfs/dbraw/zinc/86/69/74/573866974.db2.gz CRTBPYDTPKSAQB-UHFFFAOYSA-N 1 2 151.173 -0.021 50 0 ABAALO CCONC(=O)C[NH3+] 83116720 520227826 /nfs/dbraw/zinc/22/78/26/520227826.db2.gz YOEYTDCWDQNPJC-UHFFFAOYSA-N 1 2 118.136 -0.987 50 0 ABAALO OC[C@@H]1[NH2+]Cc2n[nH]cc21 24382189 630023094 /nfs/dbraw/zinc/02/30/94/630023094.db2.gz GZUAHCNBRUFOGQ-LURJTMIESA-N 1 2 139.158 -0.454 50 0 ABAALO NC(=O)C(F)(F)C[NH3+] 196471265 631158650 /nfs/dbraw/zinc/15/86/50/631158650.db2.gz FYRVGBQSNBOWEY-UHFFFAOYSA-N 1 2 124.090 -0.934 50 0 ABAALO Cc1[nH]c[nH+]c1Cc1nn[nH]n1 95193597 631161211 /nfs/dbraw/zinc/16/12/11/631161211.db2.gz DWGBLDPXJMVSSS-UHFFFAOYSA-N 1 2 164.172 -0.178 50 0 ABAALO Cn1c[nH+]cc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 85182483 527512886 /nfs/dbraw/zinc/51/28/86/527512886.db2.gz JFNIENPNGJOSRV-RNFRBKRXSA-N 1 2 195.222 -0.192 50 0 ABAALO C[C@@H](C(N)=O)n1c[nH+]c(N)c1 685951117 537831682 /nfs/dbraw/zinc/83/16/82/537831682.db2.gz KTWOHFZAKSNQPD-BYPYZUCNSA-N 1 2 154.173 -0.488 50 0 ABAALO C[C@H](O)Cn1c[nH+]c(N)c1 685951170 537831741 /nfs/dbraw/zinc/83/17/41/537831741.db2.gz NSVIRIIJMJEJIX-YFKPBYRVSA-N 1 2 141.174 -0.154 50 0 ABAALO CNC(=O)Cn1c[nH+]c(N)c1 685951029 537832197 /nfs/dbraw/zinc/83/21/97/537832197.db2.gz BBQLIDLWOBTBAV-UHFFFAOYSA-N 1 2 154.173 -0.789 50 0 ABAALO C[C@@H](O)Cn1c[nH+]c(N)c1 685951167 537833135 /nfs/dbraw/zinc/83/31/35/537833135.db2.gz NSVIRIIJMJEJIX-RXMQYKEDSA-N 1 2 141.174 -0.154 50 0 ABAALO C[C@H](C(N)=O)n1c[nH+]c(N)c1 685951118 537833560 /nfs/dbraw/zinc/83/35/60/537833560.db2.gz KTWOHFZAKSNQPD-SCSAIBSYSA-N 1 2 154.173 -0.488 50 0 ABAALO NC(=O)CCn1c[nH+]c(N)c1 685951253 537833865 /nfs/dbraw/zinc/83/38/65/537833865.db2.gz RQRSUZBBOYGTBR-UHFFFAOYSA-N 1 2 154.173 -0.659 50 0 ABAALO C[C@H]1CS(=O)(=O)CCC[NH2+]1 85315616 537913229 /nfs/dbraw/zinc/91/32/29/537913229.db2.gz DLJWOBAPRXXBBN-LURJTMIESA-N 1 2 163.242 -0.217 50 0 ABAALO C[C@@H]1CS(=O)(=O)CCC[NH2+]1 85315615 537913804 /nfs/dbraw/zinc/91/38/04/537913804.db2.gz DLJWOBAPRXXBBN-ZCFIWIBFSA-N 1 2 163.242 -0.217 50 0 ABAALO Nc1cn(CCO)c[nH+]1 104511953 537954614 /nfs/dbraw/zinc/95/46/14/537954614.db2.gz KSLXTNSDGRBKSN-UHFFFAOYSA-N 1 2 127.147 -0.542 50 0 ABAALO CN1CCOC[C@H]1c1nnc(C[NH3+])[nH]1 606272159 541347240 /nfs/dbraw/zinc/34/72/40/541347240.db2.gz BAYVQAMWESYJHW-LURJTMIESA-N 1 2 197.242 -0.734 50 0 ABAALO CN1CCOC[C@@H]1c1nnc(C[NH3+])[nH]1 606272165 541347575 /nfs/dbraw/zinc/34/75/75/541347575.db2.gz BAYVQAMWESYJHW-ZCFIWIBFSA-N 1 2 197.242 -0.734 50 0 ABAALO O=C1CC[NH2+][C@H]2COCCN12 952876814 757567255 /nfs/dbraw/zinc/56/72/55/757567255.db2.gz XGUOQSNPHXUUFF-ZCFIWIBFSA-N 1 2 156.185 -0.835 50 0 ABAALO O=C1CC[NH2+][C@@H]2COCCN12 952876812 757570127 /nfs/dbraw/zinc/57/01/27/757570127.db2.gz XGUOQSNPHXUUFF-LURJTMIESA-N 1 2 156.185 -0.835 50 0 ABAALO COC(=O)C(F)(F)C[NH3+] 116323216 573259931 /nfs/dbraw/zinc/25/99/31/573259931.db2.gz PRKRSICPIDBGPW-UHFFFAOYSA-N 1 2 139.101 -0.247 50 0 ABAALO OC[C@H]1[NH2+]Cc2n[nH]cc21 24382192 673952437 /nfs/dbraw/zinc/95/24/37/673952437.db2.gz GZUAHCNBRUFOGQ-ZCFIWIBFSA-N 1 2 139.158 -0.454 50 0 ABAALO COC(=O)c1cnn2c1C[NH2+]CC2 261159602 566291390 /nfs/dbraw/zinc/29/13/90/566291390.db2.gz WMGYLLOUHGJALO-UHFFFAOYSA-N 1 2 181.195 -0.227 50 0 ABAALO Cc1nnc([C@H]2COCC[NH2+]2)[nH]1 83876953 573691593 /nfs/dbraw/zinc/69/15/93/573691593.db2.gz RANWXSANZZPBPY-ZCFIWIBFSA-N 1 2 168.200 -0.226 50 0 ABAALO Cc1nnc([C@@H]2COCC[NH2+]2)[nH]1 83876951 573692855 /nfs/dbraw/zinc/69/28/55/573692855.db2.gz RANWXSANZZPBPY-LURJTMIESA-N 1 2 168.200 -0.226 50 0 ABAALO COC(=O)[C@@H]1CC[N@@H+]1C 32218099 486715299 /nfs/dbraw/zinc/71/52/99/486715299.db2.gz OBTIFDXJYCRQBH-YFKPBYRVSA-N 1 2 129.159 -0.137 50 0 ABAALO COC(=O)[C@@H]1CC[N@H+]1C 32218099 486715303 /nfs/dbraw/zinc/71/53/03/486715303.db2.gz OBTIFDXJYCRQBH-YFKPBYRVSA-N 1 2 129.159 -0.137 50 0 ABAALO COC(=O)[C@H]1CC[N@@H+]1C 32218100 486715394 /nfs/dbraw/zinc/71/53/94/486715394.db2.gz OBTIFDXJYCRQBH-RXMQYKEDSA-N 1 2 129.159 -0.137 50 0 ABAALO COC(=O)[C@H]1CC[N@H+]1C 32218100 486715397 /nfs/dbraw/zinc/71/53/97/486715397.db2.gz OBTIFDXJYCRQBH-RXMQYKEDSA-N 1 2 129.159 -0.137 50 0 ABAALO C=CC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C 82669071 486824113 /nfs/dbraw/zinc/82/41/13/486824113.db2.gz IPTKQKKYAOAQEO-SECBINFHSA-N 1 2 197.282 -0.466 50 0 ABAALO C=CC(=O)NC[C@@H]1CN(C)CC[N@H+]1C 82669071 486824118 /nfs/dbraw/zinc/82/41/18/486824118.db2.gz IPTKQKKYAOAQEO-SECBINFHSA-N 1 2 197.282 -0.466 50 0 ABAALO CCn1cc([C@H]2COCC[NH2+]2)nn1 214304237 487024724 /nfs/dbraw/zinc/02/47/24/487024724.db2.gz PJEOXMUJDNXTDR-MRVPVSSYSA-N 1 2 182.227 -0.041 50 0 ABAALO CCn1cc([C@@H]2COCC[NH2+]2)nn1 214304184 487025134 /nfs/dbraw/zinc/02/51/34/487025134.db2.gz PJEOXMUJDNXTDR-QMMMGPOBSA-N 1 2 182.227 -0.041 50 0 ABAALO